Entering Link 1 = C:\G09W\l1.exe PID= 3640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 21-Mar-2012 ****************************************** %chk=Z:\3rdyearphysicallab\Diels_alder\3_regio_diels_alder\exo\hf\3_regio_diels_ alder_hf_1.chk -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.36601 0.69853 -1.12241 H 0.10984 1.31262 -1.95431 C 0.36626 -0.6987 -1.12228 H 0.11024 -1.31302 -1.95405 C 1.44125 1.14669 -0.20682 C 1.44176 -1.14631 -0.20673 O 1.96854 0.00033 0.38888 O 1.83457 -2.23792 0.06567 O 1.83354 2.23849 0.06554 C -1.34677 1.35472 0.09238 H -1.2386 2.41804 -0.01248 C -2.31609 0.68752 -0.65173 H -2.90848 1.22516 -1.36665 C -2.3158 -0.68867 -0.6514 H -2.908 -1.22689 -1.36603 C -1.34613 -1.35512 0.09294 H -1.23751 -2.41844 -0.01148 C -0.94859 0.77945 1.44256 C -0.9479 -0.7791 1.44279 H -1.69235 1.12677 2.15146 H -0.00133 1.17757 1.77248 H -1.69098 -1.12689 2.15215 H -0.00011 -1.17624 1.77234 The following ModRedundant input section has been read: B 3 16 D B 1 10 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0653 estimate D2E/DX2 ! ! R2 R(1,3) 1.3972 estimate D2E/DX2 ! ! R3 R(1,5) 1.4817 estimate D2E/DX2 ! ! R4 R(1,10) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,11) 2.6007 estimate D2E/DX2 ! ! R6 R(1,12) 2.7231 estimate D2E/DX2 ! ! R7 R(2,10) 2.5125 estimate D2E/DX2 ! ! R8 R(2,12) 2.8236 estimate D2E/DX2 ! ! R9 R(3,4) 1.0653 estimate D2E/DX2 ! ! R10 R(3,6) 1.4817 estimate D2E/DX2 ! ! R11 R(3,14) 2.7231 estimate D2E/DX2 ! ! R12 R(3,16) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R13 R(3,17) 2.6007 estimate D2E/DX2 ! ! R14 R(4,14) 2.8235 estimate D2E/DX2 ! ! R15 R(4,16) 2.5126 estimate D2E/DX2 ! ! R16 R(5,7) 1.3954 estimate D2E/DX2 ! ! R17 R(5,9) 1.1917 estimate D2E/DX2 ! ! R18 R(5,10) 2.8117 estimate D2E/DX2 ! ! R19 R(5,21) 2.4494 estimate D2E/DX2 ! ! R20 R(6,7) 1.3954 estimate D2E/DX2 ! ! R21 R(6,8) 1.1917 estimate D2E/DX2 ! ! R22 R(6,16) 2.8117 estimate D2E/DX2 ! ! R23 R(6,23) 2.4488 estimate D2E/DX2 ! ! R24 R(7,21) 2.6797 estimate D2E/DX2 ! ! R25 R(7,23) 2.6784 estimate D2E/DX2 ! ! R26 R(8,23) 2.7214 estimate D2E/DX2 ! ! R27 R(9,21) 2.7214 estimate D2E/DX2 ! ! R28 R(10,11) 1.0739 estimate D2E/DX2 ! ! R29 R(10,12) 1.3923 estimate D2E/DX2 ! ! R30 R(10,18) 1.5207 estimate D2E/DX2 ! ! R31 R(12,13) 1.0729 estimate D2E/DX2 ! ! R32 R(12,14) 1.3762 estimate D2E/DX2 ! ! R33 R(14,15) 1.0729 estimate D2E/DX2 ! ! R34 R(14,16) 1.3923 estimate D2E/DX2 ! ! R35 R(16,17) 1.0739 estimate D2E/DX2 ! ! R36 R(16,19) 1.5207 estimate D2E/DX2 ! ! R37 R(18,19) 1.5586 estimate D2E/DX2 ! ! R38 R(18,20) 1.0846 estimate D2E/DX2 ! ! R39 R(18,21) 1.0792 estimate D2E/DX2 ! ! R40 R(19,22) 1.0846 estimate D2E/DX2 ! ! R41 R(19,23) 1.0792 estimate D2E/DX2 ! ! A1 A(2,1,3) 125.2101 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.8644 estimate D2E/DX2 ! ! A3 A(2,1,11) 78.6836 estimate D2E/DX2 ! ! A4 A(3,1,5) 107.5947 estimate D2E/DX2 ! ! A5 A(3,1,10) 107.359 estimate D2E/DX2 ! ! A6 A(3,1,11) 131.3955 estimate D2E/DX2 ! ! A7 A(3,1,12) 89.7775 estimate D2E/DX2 ! ! A8 A(5,1,11) 89.0853 estimate D2E/DX2 ! ! A9 A(5,1,12) 127.5307 estimate D2E/DX2 ! ! A10 A(11,1,12) 47.2497 estimate D2E/DX2 ! ! A11 A(1,3,4) 125.2098 estimate D2E/DX2 ! ! A12 A(1,3,6) 107.5953 estimate D2E/DX2 ! ! A13 A(1,3,14) 89.7797 estimate D2E/DX2 ! ! A14 A(1,3,16) 107.3545 estimate D2E/DX2 ! ! A15 A(1,3,17) 131.3911 estimate D2E/DX2 ! ! A16 A(4,3,6) 118.8635 estimate D2E/DX2 ! ! A17 A(4,3,17) 78.6939 estimate D2E/DX2 ! ! A18 A(6,3,14) 127.5313 estimate D2E/DX2 ! ! A19 A(6,3,17) 89.0791 estimate D2E/DX2 ! ! A20 A(14,3,17) 47.2495 estimate D2E/DX2 ! ! A21 A(1,5,7) 106.8313 estimate D2E/DX2 ! ! A22 A(1,5,9) 131.09 estimate D2E/DX2 ! ! A23 A(1,5,21) 94.3449 estimate D2E/DX2 ! ! A24 A(7,5,9) 122.0547 estimate D2E/DX2 ! ! A25 A(7,5,10) 112.9581 estimate D2E/DX2 ! ! A26 A(9,5,10) 103.5507 estimate D2E/DX2 ! ! A27 A(10,5,21) 47.8631 estimate D2E/DX2 ! ! A28 A(3,6,7) 106.8307 estimate D2E/DX2 ! ! A29 A(3,6,8) 131.0907 estimate D2E/DX2 ! ! A30 A(3,6,23) 94.3408 estimate D2E/DX2 ! ! A31 A(7,6,8) 122.0545 estimate D2E/DX2 ! ! A32 A(7,6,16) 112.9457 estimate D2E/DX2 ! ! A33 A(8,6,16) 103.5591 estimate D2E/DX2 ! ! A34 A(16,6,23) 47.8665 estimate D2E/DX2 ! ! A35 A(5,7,6) 110.5009 estimate D2E/DX2 ! ! A36 A(5,7,23) 107.6769 estimate D2E/DX2 ! ! A37 A(6,7,21) 107.691 estimate D2E/DX2 ! ! A38 A(21,7,23) 52.1185 estimate D2E/DX2 ! ! A39 A(1,10,18) 99.996 estimate D2E/DX2 ! ! A40 A(2,10,5) 48.4869 estimate D2E/DX2 ! ! A41 A(2,10,11) 83.0301 estimate D2E/DX2 ! ! A42 A(2,10,18) 124.4117 estimate D2E/DX2 ! ! A43 A(5,10,11) 87.8787 estimate D2E/DX2 ! ! A44 A(5,10,12) 126.7273 estimate D2E/DX2 ! ! A45 A(5,10,18) 78.8636 estimate D2E/DX2 ! ! A46 A(11,10,12) 119.4999 estimate D2E/DX2 ! ! A47 A(11,10,18) 115.7773 estimate D2E/DX2 ! ! A48 A(12,10,18) 118.3949 estimate D2E/DX2 ! ! A49 A(1,12,13) 115.2538 estimate D2E/DX2 ! ! A50 A(1,12,14) 90.2223 estimate D2E/DX2 ! ! A51 A(2,12,13) 93.2129 estimate D2E/DX2 ! ! A52 A(2,12,14) 102.7863 estimate D2E/DX2 ! ! A53 A(10,12,13) 120.0268 estimate D2E/DX2 ! ! A54 A(10,12,14) 118.6163 estimate D2E/DX2 ! ! A55 A(13,12,14) 120.0918 estimate D2E/DX2 ! ! A56 A(3,14,12) 90.2205 estimate D2E/DX2 ! ! A57 A(3,14,15) 115.2531 estimate D2E/DX2 ! ! A58 A(4,14,12) 102.7791 estimate D2E/DX2 ! ! A59 A(4,14,15) 93.2119 estimate D2E/DX2 ! ! A60 A(12,14,15) 120.0917 estimate D2E/DX2 ! ! A61 A(12,14,16) 118.6168 estimate D2E/DX2 ! ! A62 A(15,14,16) 120.0257 estimate D2E/DX2 ! ! A63 A(3,16,19) 99.9893 estimate D2E/DX2 ! ! A64 A(4,16,6) 48.4863 estimate D2E/DX2 ! ! A65 A(4,16,17) 83.036 estimate D2E/DX2 ! ! A66 A(4,16,19) 124.4049 estimate D2E/DX2 ! ! A67 A(6,16,14) 126.7292 estimate D2E/DX2 ! ! A68 A(6,16,17) 87.8727 estimate D2E/DX2 ! ! A69 A(6,16,19) 78.8613 estimate D2E/DX2 ! ! A70 A(14,16,17) 119.4988 estimate D2E/DX2 ! ! A71 A(14,16,19) 118.4005 estimate D2E/DX2 ! ! A72 A(17,16,19) 115.776 estimate D2E/DX2 ! ! A73 A(10,18,19) 112.2435 estimate D2E/DX2 ! ! A74 A(10,18,20) 106.2377 estimate D2E/DX2 ! ! A75 A(10,18,21) 111.2054 estimate D2E/DX2 ! ! A76 A(19,18,20) 108.6894 estimate D2E/DX2 ! ! A77 A(19,18,21) 111.621 estimate D2E/DX2 ! ! A78 A(20,18,21) 106.4976 estimate D2E/DX2 ! ! A79 A(16,19,18) 112.2432 estimate D2E/DX2 ! ! A80 A(16,19,22) 106.2411 estimate D2E/DX2 ! ! A81 A(16,19,23) 111.2025 estimate D2E/DX2 ! ! A82 A(18,19,22) 108.6902 estimate D2E/DX2 ! ! A83 A(18,19,23) 111.6192 estimate D2E/DX2 ! ! A84 A(22,19,23) 106.4988 estimate D2E/DX2 ! ! A85 A(5,21,18) 105.3831 estimate D2E/DX2 ! ! A86 A(7,21,9) 49.5912 estimate D2E/DX2 ! ! A87 A(7,21,18) 108.9862 estimate D2E/DX2 ! ! A88 A(9,21,18) 122.9485 estimate D2E/DX2 ! ! A89 A(6,23,19) 105.4164 estimate D2E/DX2 ! ! A90 A(7,23,8) 49.6032 estimate D2E/DX2 ! ! A91 A(7,23,19) 109.0346 estimate D2E/DX2 ! ! A92 A(8,23,19) 122.9668 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0048 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 147.5179 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -82.8482 estimate D2E/DX2 ! ! D4 D(2,1,3,16) -108.249 estimate D2E/DX2 ! ! D5 D(2,1,3,17) -107.5887 estimate D2E/DX2 ! ! D6 D(5,1,3,4) -147.5289 estimate D2E/DX2 ! ! D7 D(5,1,3,6) -0.0062 estimate D2E/DX2 ! ! D8 D(5,1,3,14) 129.6277 estimate D2E/DX2 ! ! D9 D(5,1,3,16) 104.2269 estimate D2E/DX2 ! ! D10 D(5,1,3,17) 104.8872 estimate D2E/DX2 ! ! D11 D(10,1,3,4) 108.2348 estimate D2E/DX2 ! ! D12 D(10,1,3,6) -104.2424 estimate D2E/DX2 ! ! D13 D(10,1,3,14) 25.3915 estimate D2E/DX2 ! ! D14 D(10,1,3,16) -0.0093 estimate D2E/DX2 ! ! D15 D(10,1,3,17) 0.651 estimate D2E/DX2 ! ! D16 D(11,1,3,4) 107.5666 estimate D2E/DX2 ! ! D17 D(11,1,3,6) -104.9106 estimate D2E/DX2 ! ! D18 D(11,1,3,14) 24.7233 estimate D2E/DX2 ! ! D19 D(11,1,3,16) -0.6775 estimate D2E/DX2 ! ! D20 D(11,1,3,17) -0.0172 estimate D2E/DX2 ! ! D21 D(12,1,3,4) 82.8389 estimate D2E/DX2 ! ! D22 D(12,1,3,6) -129.6384 estimate D2E/DX2 ! ! D23 D(12,1,3,14) -0.0044 estimate D2E/DX2 ! ! D24 D(12,1,3,16) -25.4052 estimate D2E/DX2 ! ! D25 D(12,1,3,17) -24.7449 estimate D2E/DX2 ! ! D26 D(2,1,5,7) -154.7375 estimate D2E/DX2 ! ! D27 D(2,1,5,9) 27.0619 estimate D2E/DX2 ! ! D28 D(2,1,5,21) 120.6809 estimate D2E/DX2 ! ! D29 D(3,1,5,7) -4.7998 estimate D2E/DX2 ! ! D30 D(3,1,5,9) 176.9996 estimate D2E/DX2 ! ! D31 D(3,1,5,21) -89.3814 estimate D2E/DX2 ! ! D32 D(11,1,5,7) 128.7299 estimate D2E/DX2 ! ! D33 D(11,1,5,9) -49.4707 estimate D2E/DX2 ! ! D34 D(11,1,5,21) 44.1484 estimate D2E/DX2 ! ! D35 D(12,1,5,7) 98.9961 estimate D2E/DX2 ! ! D36 D(12,1,5,9) -79.2045 estimate D2E/DX2 ! ! D37 D(12,1,5,21) 14.4145 estimate D2E/DX2 ! ! D38 D(3,1,10,18) 62.7618 estimate D2E/DX2 ! ! D39 D(3,1,12,13) -123.7849 estimate D2E/DX2 ! ! D40 D(3,1,12,14) 0.0088 estimate D2E/DX2 ! ! D41 D(5,1,12,13) 123.9933 estimate D2E/DX2 ! ! D42 D(5,1,12,14) -112.213 estimate D2E/DX2 ! ! D43 D(11,1,12,13) 81.5135 estimate D2E/DX2 ! ! D44 D(11,1,12,14) -154.6929 estimate D2E/DX2 ! ! D45 D(1,2,10,12) -109.352 estimate D2E/DX2 ! ! D46 D(1,3,6,7) 4.8101 estimate D2E/DX2 ! ! D47 D(1,3,6,8) -176.9899 estimate D2E/DX2 ! ! D48 D(1,3,6,23) 89.3555 estimate D2E/DX2 ! ! D49 D(4,3,6,7) 154.7467 estimate D2E/DX2 ! ! D50 D(4,3,6,8) -27.0533 estimate D2E/DX2 ! ! D51 D(4,3,6,23) -120.7079 estimate D2E/DX2 ! ! D52 D(14,3,6,7) -98.9897 estimate D2E/DX2 ! ! D53 D(14,3,6,8) 79.2103 estimate D2E/DX2 ! ! D54 D(14,3,6,23) -14.4443 estimate D2E/DX2 ! ! D55 D(17,3,6,7) -128.7124 estimate D2E/DX2 ! ! D56 D(17,3,6,8) 49.4876 estimate D2E/DX2 ! ! D57 D(17,3,6,23) -44.1669 estimate D2E/DX2 ! ! D58 D(1,3,14,12) 0.0088 estimate D2E/DX2 ! ! D59 D(1,3,14,15) 123.8012 estimate D2E/DX2 ! ! D60 D(6,3,14,12) 112.2334 estimate D2E/DX2 ! ! D61 D(6,3,14,15) -123.9742 estimate D2E/DX2 ! ! D62 D(17,3,14,12) 154.6954 estimate D2E/DX2 ! ! D63 D(17,3,14,15) -81.5122 estimate D2E/DX2 ! ! D64 D(1,3,16,19) -62.7504 estimate D2E/DX2 ! ! D65 D(3,4,14,16) -59.1554 estimate D2E/DX2 ! ! D66 D(1,5,7,6) 8.0507 estimate D2E/DX2 ! ! D67 D(1,5,7,23) -61.5109 estimate D2E/DX2 ! ! D68 D(9,5,7,6) -173.5494 estimate D2E/DX2 ! ! D69 D(9,5,7,23) 116.889 estimate D2E/DX2 ! ! D70 D(10,5,7,6) 62.0136 estimate D2E/DX2 ! ! D71 D(10,5,7,23) -7.548 estimate D2E/DX2 ! ! D72 D(7,5,10,2) -122.7943 estimate D2E/DX2 ! ! D73 D(7,5,10,11) 154.6395 estimate D2E/DX2 ! ! D74 D(7,5,10,12) -79.4043 estimate D2E/DX2 ! ! D75 D(7,5,10,18) 37.8434 estimate D2E/DX2 ! ! D76 D(9,5,10,2) 103.1797 estimate D2E/DX2 ! ! D77 D(9,5,10,11) 20.6135 estimate D2E/DX2 ! ! D78 D(9,5,10,12) 146.5697 estimate D2E/DX2 ! ! D79 D(9,5,10,18) -96.1826 estimate D2E/DX2 ! ! D80 D(21,5,10,2) -179.6071 estimate D2E/DX2 ! ! D81 D(21,5,10,11) 97.8266 estimate D2E/DX2 ! ! D82 D(21,5,10,12) -136.2171 estimate D2E/DX2 ! ! D83 D(21,5,10,18) -18.9694 estimate D2E/DX2 ! ! D84 D(1,5,21,18) 5.1104 estimate D2E/DX2 ! ! D85 D(10,5,21,18) 27.7828 estimate D2E/DX2 ! ! D86 D(3,6,7,5) -8.0544 estimate D2E/DX2 ! ! D87 D(3,6,7,21) 61.4903 estimate D2E/DX2 ! ! D88 D(8,6,7,5) 173.5461 estimate D2E/DX2 ! ! D89 D(8,6,7,21) -116.9091 estimate D2E/DX2 ! ! D90 D(16,6,7,5) -62.0173 estimate D2E/DX2 ! ! D91 D(16,6,7,21) 7.5274 estimate D2E/DX2 ! ! D92 D(7,6,16,4) 122.8023 estimate D2E/DX2 ! ! D93 D(7,6,16,14) 79.4314 estimate D2E/DX2 ! ! D94 D(7,6,16,17) -154.6183 estimate D2E/DX2 ! ! D95 D(7,6,16,19) -37.8219 estimate D2E/DX2 ! ! D96 D(8,6,16,4) -103.1742 estimate D2E/DX2 ! ! D97 D(8,6,16,14) -146.5451 estimate D2E/DX2 ! ! D98 D(8,6,16,17) -20.5949 estimate D2E/DX2 ! ! D99 D(8,6,16,19) 96.2016 estimate D2E/DX2 ! ! D100 D(23,6,16,4) 179.5777 estimate D2E/DX2 ! ! D101 D(23,6,16,14) 136.2068 estimate D2E/DX2 ! ! D102 D(23,6,16,17) -97.843 estimate D2E/DX2 ! ! D103 D(23,6,16,19) 18.9535 estimate D2E/DX2 ! ! D104 D(3,6,23,19) -5.0702 estimate D2E/DX2 ! ! D105 D(16,6,23,19) -27.7634 estimate D2E/DX2 ! ! D106 D(6,7,21,9) -134.0254 estimate D2E/DX2 ! ! D107 D(6,7,21,18) -16.4785 estimate D2E/DX2 ! ! D108 D(23,7,21,9) -170.5108 estimate D2E/DX2 ! ! D109 D(23,7,21,18) -52.964 estimate D2E/DX2 ! ! D110 D(5,7,23,8) 134.0299 estimate D2E/DX2 ! ! D111 D(5,7,23,19) 16.4973 estimate D2E/DX2 ! ! D112 D(21,7,23,8) 170.5009 estimate D2E/DX2 ! ! D113 D(21,7,23,19) 52.9684 estimate D2E/DX2 ! ! D114 D(5,10,12,13) -107.9982 estimate D2E/DX2 ! ! D115 D(5,10,12,14) 59.1701 estimate D2E/DX2 ! ! D116 D(11,10,12,13) 3.66 estimate D2E/DX2 ! ! D117 D(11,10,12,14) 170.8284 estimate D2E/DX2 ! ! D118 D(18,10,12,13) 154.567 estimate D2E/DX2 ! ! D119 D(18,10,12,14) -38.2647 estimate D2E/DX2 ! ! D120 D(1,10,18,19) -66.4472 estimate D2E/DX2 ! ! D121 D(1,10,18,20) 174.8872 estimate D2E/DX2 ! ! D122 D(1,10,18,21) 59.4037 estimate D2E/DX2 ! ! D123 D(2,10,18,19) -72.405 estimate D2E/DX2 ! ! D124 D(2,10,18,20) 168.9294 estimate D2E/DX2 ! ! D125 D(2,10,18,21) 53.446 estimate D2E/DX2 ! ! D126 D(5,10,18,19) -89.9179 estimate D2E/DX2 ! ! D127 D(5,10,18,20) 151.4165 estimate D2E/DX2 ! ! D128 D(5,10,18,21) 35.933 estimate D2E/DX2 ! ! D129 D(11,10,18,19) -172.0459 estimate D2E/DX2 ! ! D130 D(11,10,18,20) 69.2885 estimate D2E/DX2 ! ! D131 D(11,10,18,21) -46.1949 estimate D2E/DX2 ! ! D132 D(12,10,18,19) 35.9857 estimate D2E/DX2 ! ! D133 D(12,10,18,20) -82.6799 estimate D2E/DX2 ! ! D134 D(12,10,18,21) 161.8367 estimate D2E/DX2 ! ! D135 D(1,12,14,3) -0.0045 estimate D2E/DX2 ! ! D136 D(1,12,14,4) -18.2841 estimate D2E/DX2 ! ! D137 D(1,12,14,15) -119.6945 estimate D2E/DX2 ! ! D138 D(1,12,14,16) 47.462 estimate D2E/DX2 ! ! D139 D(2,12,14,3) 18.2712 estimate D2E/DX2 ! ! D140 D(2,12,14,4) -0.0084 estimate D2E/DX2 ! ! D141 D(2,12,14,15) -101.4188 estimate D2E/DX2 ! ! D142 D(2,12,14,16) 65.7377 estimate D2E/DX2 ! ! D143 D(10,12,14,3) -47.4723 estimate D2E/DX2 ! ! D144 D(10,12,14,4) -65.7519 estimate D2E/DX2 ! ! D145 D(10,12,14,15) -167.1623 estimate D2E/DX2 ! ! D146 D(10,12,14,16) -0.0058 estimate D2E/DX2 ! ! D147 D(13,12,14,3) 119.6874 estimate D2E/DX2 ! ! D148 D(13,12,14,4) 101.4079 estimate D2E/DX2 ! ! D149 D(13,12,14,15) -0.0025 estimate D2E/DX2 ! ! D150 D(13,12,14,16) 167.1539 estimate D2E/DX2 ! ! D151 D(12,14,16,6) -59.1761 estimate D2E/DX2 ! ! D152 D(12,14,16,17) -170.8256 estimate D2E/DX2 ! ! D153 D(12,14,16,19) 38.2613 estimate D2E/DX2 ! ! D154 D(15,14,16,6) 107.989 estimate D2E/DX2 ! ! D155 D(15,14,16,17) -3.6604 estimate D2E/DX2 ! ! D156 D(15,14,16,19) -154.5736 estimate D2E/DX2 ! ! D157 D(3,16,19,18) 66.4802 estimate D2E/DX2 ! ! D158 D(3,16,19,22) -174.8513 estimate D2E/DX2 ! ! D159 D(3,16,19,23) -59.3659 estimate D2E/DX2 ! ! D160 D(4,16,19,18) 72.432 estimate D2E/DX2 ! ! D161 D(4,16,19,22) -168.8996 estimate D2E/DX2 ! ! D162 D(4,16,19,23) -53.4142 estimate D2E/DX2 ! ! D163 D(6,16,19,18) 89.9554 estimate D2E/DX2 ! ! D164 D(6,16,19,22) -151.3762 estimate D2E/DX2 ! ! D165 D(6,16,19,23) -35.8908 estimate D2E/DX2 ! ! D166 D(14,16,19,18) -35.95 estimate D2E/DX2 ! ! D167 D(14,16,19,22) 82.7184 estimate D2E/DX2 ! ! D168 D(14,16,19,23) -161.7961 estimate D2E/DX2 ! ! D169 D(17,16,19,18) 172.0756 estimate D2E/DX2 ! ! D170 D(17,16,19,22) -69.2559 estimate D2E/DX2 ! ! D171 D(17,16,19,23) 46.2295 estimate D2E/DX2 ! ! D172 D(10,18,19,16) -0.024 estimate D2E/DX2 ! ! D173 D(10,18,19,22) -117.2395 estimate D2E/DX2 ! ! D174 D(10,18,19,23) 125.5951 estimate D2E/DX2 ! ! D175 D(20,18,19,16) 117.1871 estimate D2E/DX2 ! ! D176 D(20,18,19,22) -0.0284 estimate D2E/DX2 ! ! D177 D(20,18,19,23) -117.1939 estimate D2E/DX2 ! ! D178 D(21,18,19,16) -125.6484 estimate D2E/DX2 ! ! D179 D(21,18,19,22) 117.1361 estimate D2E/DX2 ! ! D180 D(21,18,19,23) -0.0294 estimate D2E/DX2 ! ! D181 D(10,18,21,5) -43.2768 estimate D2E/DX2 ! ! D182 D(10,18,21,7) -75.7207 estimate D2E/DX2 ! ! D183 D(10,18,21,9) -22.1572 estimate D2E/DX2 ! ! D184 D(19,18,21,5) 82.9189 estimate D2E/DX2 ! ! D185 D(19,18,21,7) 50.475 estimate D2E/DX2 ! ! D186 D(19,18,21,9) 104.0385 estimate D2E/DX2 ! ! D187 D(20,18,21,5) -158.5996 estimate D2E/DX2 ! ! D188 D(20,18,21,7) 168.9565 estimate D2E/DX2 ! ! D189 D(20,18,21,9) -137.48 estimate D2E/DX2 ! ! D190 D(16,19,23,6) 43.2432 estimate D2E/DX2 ! ! D191 D(16,19,23,7) 75.7076 estimate D2E/DX2 ! ! D192 D(16,19,23,8) 22.104 estimate D2E/DX2 ! ! D193 D(18,19,23,6) -82.9485 estimate D2E/DX2 ! ! D194 D(18,19,23,7) -50.4841 estimate D2E/DX2 ! ! D195 D(18,19,23,8) -104.0876 estimate D2E/DX2 ! ! D196 D(22,19,23,6) 158.5692 estimate D2E/DX2 ! ! D197 D(22,19,23,7) -168.9664 estimate D2E/DX2 ! ! D198 D(22,19,23,8) 137.4301 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 0.366013 0.698534 -1.122411 2 1 0 0.109840 1.312616 -1.954310 3 6 0 0.366264 -0.698698 -1.122285 4 1 0 0.110240 -1.313019 -1.954053 5 6 0 1.441253 1.146686 -0.206816 6 6 0 1.441758 -1.146312 -0.206730 7 8 0 1.968542 0.000328 0.388879 8 8 0 1.834572 -2.237920 0.065671 9 8 0 1.833544 2.238494 0.065541 10 6 0 -1.346775 1.354723 0.092384 11 1 0 -1.238595 2.418041 -0.012477 12 6 0 -2.316089 0.687521 -0.651730 13 1 0 -2.908481 1.225156 -1.366648 14 6 0 -2.315800 -0.688668 -0.651398 15 1 0 -2.907997 -1.226895 -1.366031 16 6 0 -1.346134 -1.355116 0.092937 17 1 0 -1.237512 -2.418435 -0.011477 18 6 0 -0.948592 0.779452 1.442564 19 6 0 -0.947897 -0.779102 1.442792 20 1 0 -1.692347 1.126767 2.151460 21 1 0 -0.001330 1.177566 1.772480 22 1 0 -1.690984 -1.126887 2.152152 23 1 0 -0.000110 -1.176239 1.772337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065259 0.000000 3 C 1.397233 2.191668 0.000000 4 H 2.191665 2.625635 1.065259 0.000000 5 C 1.481653 2.203164 2.323603 3.297663 0.000000 6 C 2.323609 3.297631 1.481650 2.203150 2.292998 7 O 2.310756 3.266101 2.310747 3.266114 1.395358 8 O 3.491557 4.434110 2.436467 2.812126 3.418261 9 O 2.436464 2.812153 3.491553 4.434161 1.191686 10 C 2.199989 2.512461 2.937084 3.664375 2.811743 11 H 2.600659 2.609781 3.677134 4.417000 2.972491 12 C 2.723111 2.823578 3.055821 3.403715 3.811352 13 H 3.325551 3.076240 3.805901 3.987487 4.502394 14 C 3.055864 3.403887 2.723105 2.823543 4.204953 15 H 3.806018 3.987798 3.325536 3.076190 5.088580 16 C 2.937005 3.664407 2.199989 2.512562 3.757445 17 H 3.677087 4.417092 2.600670 2.609978 4.463634 18 C 2.883372 3.597680 3.239170 4.127538 2.926889 19 C 3.238833 4.127275 2.883245 3.597676 3.483950 20 H 3.890818 4.487735 4.276401 5.104617 3.921902 21 H 2.957162 3.730893 3.469172 4.483582 2.449411 22 H 4.276233 5.104623 3.890700 4.487758 4.532635 23 H 3.468197 4.482677 2.956537 3.730532 3.374990 6 7 8 9 10 6 C 0.000000 7 O 1.395362 0.000000 8 O 1.191685 2.265427 0.000000 9 O 3.418265 2.265427 4.476414 0.000000 10 C 3.757733 3.593553 4.798829 3.300940 0.000000 11 H 4.463927 4.036355 5.579287 3.078371 1.073939 12 C 4.205043 4.462417 5.128436 4.487700 1.392276 13 H 5.088600 5.326109 6.044914 5.056167 2.141142 14 C 3.811353 4.462340 4.487757 5.128288 2.380686 15 H 4.502316 5.326014 5.056076 6.044877 3.350991 16 C 2.811715 3.593312 3.301057 4.798452 2.709839 17 H 2.972358 4.036023 3.078350 5.578916 3.776168 18 C 3.484611 3.197962 4.329708 3.430055 1.520681 19 C 2.926810 3.197477 3.430268 4.328871 2.556543 20 H 4.533273 4.216357 5.301961 4.244868 2.100280 21 H 3.376416 2.679671 4.236658 2.721392 2.159705 22 H 3.921578 4.215671 4.244684 5.301135 3.243379 23 H 2.448793 2.678406 2.721384 4.235073 3.322877 11 12 13 14 15 11 H 0.000000 12 C 2.136431 0.000000 13 H 2.458713 1.072888 0.000000 14 C 3.349662 1.376189 2.127340 0.000000 15 H 4.231379 2.127339 2.452051 1.072887 0.000000 16 C 3.776162 2.380695 3.350988 1.392279 2.141132 17 H 4.836477 3.349659 4.231357 2.136422 2.458680 18 C 2.210480 2.502912 3.454199 2.899881 3.968993 19 C 3.524776 2.899992 3.969118 2.502992 3.454272 20 H 2.560450 2.905144 3.723674 3.397132 4.403439 21 H 2.501135 3.387483 4.278775 3.835985 4.907178 22 H 4.178133 3.397732 4.404130 2.905567 3.724075 23 H 4.199793 3.835813 4.906989 3.387423 4.278753 16 17 18 19 20 16 C 0.000000 17 H 1.073940 0.000000 18 C 2.556544 3.524797 0.000000 19 C 1.520688 2.210472 1.558555 0.000000 20 H 3.243012 4.177754 1.084589 2.165353 0.000000 21 H 3.323227 4.200222 1.079187 2.198461 1.733708 22 H 2.100328 2.560278 2.165361 1.084585 2.253654 23 H 2.159667 2.501241 2.198430 1.079174 2.882922 21 22 23 21 H 0.000000 22 H 2.882635 0.000000 23 H 2.353805 1.733710 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 0.366013 0.698534 -1.122411 2 1 0 0.109840 1.312616 -1.954310 3 6 0 0.366264 -0.698698 -1.122285 4 1 0 0.110240 -1.313019 -1.954053 5 6 0 1.441253 1.146686 -0.206816 6 6 0 1.441758 -1.146312 -0.206730 7 8 0 1.968542 0.000328 0.388879 8 8 0 1.834572 -2.237920 0.065671 9 8 0 1.833544 2.238494 0.065541 10 6 0 -1.346775 1.354723 0.092384 11 1 0 -1.238595 2.418041 -0.012477 12 6 0 -2.316089 0.687521 -0.651730 13 1 0 -2.908481 1.225156 -1.366648 14 6 0 -2.315800 -0.688668 -0.651398 15 1 0 -2.907997 -1.226895 -1.366031 16 6 0 -1.346134 -1.355116 0.092937 17 1 0 -1.237512 -2.418435 -0.011477 18 6 0 -0.948592 0.779452 1.442564 19 6 0 -0.947897 -0.779102 1.442792 20 1 0 -1.692347 1.126767 2.151460 21 1 0 -0.001330 1.177566 1.772480 22 1 0 -1.690984 -1.126887 2.152152 23 1 0 -0.000110 -1.176239 1.772337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2077852 0.8976831 0.6840003 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9916099755 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.605354371 A.U. after 16 cycles Convg = 0.9020D-08 -V/T = 2.0021 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52147 -20.47126 -20.47076 -11.35167 -11.35075 Alpha occ. eigenvalues -- -11.23041 -11.22958 -11.22151 -11.22114 -11.19787 Alpha occ. eigenvalues -- -11.19757 -11.19546 -11.19511 -1.50348 -1.43898 Alpha occ. eigenvalues -- -1.38677 -1.17968 -1.11064 -1.04586 -1.04517 Alpha occ. eigenvalues -- -0.94015 -0.87417 -0.85382 -0.83572 -0.78841 Alpha occ. eigenvalues -- -0.73298 -0.70556 -0.69532 -0.69135 -0.65460 Alpha occ. eigenvalues -- -0.63155 -0.62981 -0.61558 -0.61335 -0.60610 Alpha occ. eigenvalues -- -0.58308 -0.57044 -0.57033 -0.51978 -0.51911 Alpha occ. eigenvalues -- -0.49748 -0.48592 -0.46864 -0.45822 -0.43789 Alpha occ. eigenvalues -- -0.35173 -0.32693 Alpha virt. eigenvalues -- 0.06352 0.09549 0.21137 0.22565 0.23973 Alpha virt. eigenvalues -- 0.27448 0.28533 0.28815 0.30140 0.30903 Alpha virt. eigenvalues -- 0.33165 0.33920 0.35722 0.36006 0.38222 Alpha virt. eigenvalues -- 0.38659 0.40018 0.40941 0.42077 0.44847 Alpha virt. eigenvalues -- 0.47960 0.47962 0.56192 0.58062 0.63736 Alpha virt. eigenvalues -- 0.67002 0.68439 0.71174 0.83543 0.87921 Alpha virt. eigenvalues -- 0.88739 0.91025 0.93790 0.94540 0.98158 Alpha virt. eigenvalues -- 0.98218 1.00231 1.01170 1.02770 1.03170 Alpha virt. eigenvalues -- 1.06834 1.07817 1.08177 1.09684 1.11653 Alpha virt. eigenvalues -- 1.13513 1.16268 1.19042 1.20852 1.23087 Alpha virt. eigenvalues -- 1.25768 1.26298 1.29458 1.29792 1.30018 Alpha virt. eigenvalues -- 1.32094 1.33099 1.33747 1.34884 1.38356 Alpha virt. eigenvalues -- 1.40073 1.41753 1.42991 1.51145 1.55097 Alpha virt. eigenvalues -- 1.60889 1.64549 1.70193 1.76853 1.77897 Alpha virt. eigenvalues -- 1.82764 1.89388 1.90665 1.92612 1.93765 Alpha virt. eigenvalues -- 1.95869 1.96984 2.01748 2.03115 2.09325 Alpha virt. eigenvalues -- 2.15181 2.16617 2.32581 2.44600 2.52368 Alpha virt. eigenvalues -- 2.64491 3.33961 3.57463 3.72359 3.95610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.967108 0.394766 0.171885 -0.026005 0.138895 -0.075141 2 H 0.394766 0.386261 -0.026005 -0.000256 -0.027194 0.002250 3 C 0.171885 -0.026005 5.967129 0.394764 -0.075156 0.138882 4 H -0.026005 -0.000256 0.394764 0.386268 0.002250 -0.027196 5 C 0.138895 -0.027194 -0.075156 0.002250 4.415062 -0.080167 6 C -0.075141 0.002250 0.138882 -0.027196 -0.080167 4.415123 7 O -0.104078 0.001466 -0.104068 0.001466 0.183441 0.183402 8 O 0.003367 -0.000003 -0.081961 -0.000657 -0.001234 0.566491 9 O -0.081961 -0.000657 0.003367 -0.000003 0.566474 -0.001234 10 C 0.093126 -0.009618 -0.020569 0.000738 -0.008636 0.001570 11 H -0.012595 0.000211 0.000500 -0.000008 0.000804 -0.000023 12 C -0.031037 -0.004641 -0.030359 -0.000025 0.000219 0.000328 13 H 0.001100 0.000083 -0.000022 0.000003 -0.000019 0.000002 14 C -0.030352 -0.000025 -0.031036 -0.004640 0.000328 0.000218 15 H -0.000022 0.000003 0.001100 0.000083 0.000002 -0.000019 16 C -0.020577 0.000738 0.093132 -0.009616 0.001572 -0.008637 17 H 0.000501 -0.000008 -0.012596 0.000210 -0.000023 0.000805 18 C -0.020103 0.000220 -0.003577 0.000006 -0.017430 0.002093 19 C -0.003584 0.000006 -0.020120 0.000220 0.002092 -0.017424 20 H 0.001523 0.000001 -0.000031 0.000001 0.000016 0.000005 21 H -0.005061 0.000044 0.000728 -0.000008 0.002907 -0.000208 22 H -0.000031 0.000001 0.001524 0.000001 0.000005 0.000016 23 H 0.000731 -0.000008 -0.005073 0.000045 -0.000210 0.002897 7 8 9 10 11 12 1 C -0.104078 0.003367 -0.081961 0.093126 -0.012595 -0.031037 2 H 0.001466 -0.000003 -0.000657 -0.009618 0.000211 -0.004641 3 C -0.104068 -0.081961 0.003367 -0.020569 0.000500 -0.030359 4 H 0.001466 -0.000657 -0.000003 0.000738 -0.000008 -0.000025 5 C 0.183441 -0.001234 0.566474 -0.008636 0.000804 0.000219 6 C 0.183402 0.566491 -0.001234 0.001570 -0.000023 0.000328 7 O 8.643370 -0.045444 -0.045444 -0.000478 0.000022 -0.000018 8 O -0.045444 8.143308 -0.000001 0.000000 0.000000 0.000002 9 O -0.045444 -0.000001 8.143334 -0.000421 0.001391 0.000028 10 C -0.000478 0.000000 -0.000421 5.457127 0.396751 0.404542 11 H 0.000022 0.000000 0.001391 0.396751 0.416019 -0.035673 12 C -0.000018 0.000002 0.000028 0.404542 -0.035673 5.273393 13 H 0.000000 0.000000 0.000000 -0.035056 -0.001955 0.404170 14 C -0.000018 0.000028 0.000002 -0.102447 0.003181 0.450365 15 H 0.000000 0.000000 0.000000 0.002493 -0.000030 -0.034766 16 C -0.000479 -0.000421 0.000000 -0.046913 0.000048 -0.102443 17 H 0.000022 0.001392 0.000000 0.000048 0.000001 0.003181 18 C 0.000999 0.000035 -0.002440 0.263008 -0.032648 -0.106411 19 C 0.000997 -0.002437 0.000035 -0.063472 0.002275 0.010996 20 H 0.000025 0.000000 -0.000022 -0.053098 -0.001033 -0.001943 21 H 0.000580 -0.000009 0.002790 -0.042914 -0.000629 0.004001 22 H 0.000025 -0.000022 0.000000 0.003634 -0.000023 0.000355 23 H 0.000593 0.002782 -0.000010 0.002891 -0.000039 -0.000328 13 14 15 16 17 18 1 C 0.001100 -0.030352 -0.000022 -0.020577 0.000501 -0.020103 2 H 0.000083 -0.000025 0.000003 0.000738 -0.000008 0.000220 3 C -0.000022 -0.031036 0.001100 0.093132 -0.012596 -0.003577 4 H 0.000003 -0.004640 0.000083 -0.009616 0.000210 0.000006 5 C -0.000019 0.000328 0.000002 0.001572 -0.000023 -0.017430 6 C 0.000002 0.000218 -0.000019 -0.008637 0.000805 0.002093 7 O 0.000000 -0.000018 0.000000 -0.000479 0.000022 0.000999 8 O 0.000000 0.000028 0.000000 -0.000421 0.001392 0.000035 9 O 0.000000 0.000002 0.000000 0.000000 0.000000 -0.002440 10 C -0.035056 -0.102447 0.002493 -0.046913 0.000048 0.263008 11 H -0.001955 0.003181 -0.000030 0.000048 0.000001 -0.032648 12 C 0.404170 0.450365 -0.034766 -0.102443 0.003181 -0.106411 13 H 0.417735 -0.034767 -0.001699 0.002493 -0.000030 0.001790 14 C -0.034767 5.273369 0.404170 0.404547 -0.035672 0.010991 15 H -0.001699 0.404170 0.417737 -0.035058 -0.001955 -0.000006 16 C 0.002493 0.404547 -0.035058 5.457115 0.396746 -0.063469 17 H -0.000030 -0.035672 -0.001955 0.396746 0.416021 0.002275 18 C 0.001790 0.010991 -0.000006 -0.063469 0.002275 5.492315 19 C -0.000006 -0.106381 0.001789 0.263006 -0.032650 0.219992 20 H -0.000018 0.000357 -0.000006 0.003634 -0.000023 0.395286 21 H -0.000024 -0.000328 0.000001 0.002891 -0.000039 0.381301 22 H -0.000006 -0.001936 -0.000018 -0.053085 -0.001036 -0.043414 23 H 0.000001 0.004000 -0.000024 -0.042927 -0.000627 -0.032936 19 20 21 22 23 1 C -0.003584 0.001523 -0.005061 -0.000031 0.000731 2 H 0.000006 0.000001 0.000044 0.000001 -0.000008 3 C -0.020120 -0.000031 0.000728 0.001524 -0.005073 4 H 0.000220 0.000001 -0.000008 0.000001 0.000045 5 C 0.002092 0.000016 0.002907 0.000005 -0.000210 6 C -0.017424 0.000005 -0.000208 0.000016 0.002897 7 O 0.000997 0.000025 0.000580 0.000025 0.000593 8 O -0.002437 0.000000 -0.000009 -0.000022 0.002782 9 O 0.000035 -0.000022 0.002790 0.000000 -0.000010 10 C -0.063472 -0.053098 -0.042914 0.003634 0.002891 11 H 0.002275 -0.001033 -0.000629 -0.000023 -0.000039 12 C 0.010996 -0.001943 0.004001 0.000355 -0.000328 13 H -0.000006 -0.000018 -0.000024 -0.000006 0.000001 14 C -0.106381 0.000357 -0.000328 -0.001936 0.004000 15 H 0.001789 -0.000006 0.000001 -0.000018 -0.000024 16 C 0.263006 0.003634 0.002891 -0.053085 -0.042927 17 H -0.032650 -0.000023 -0.000039 -0.001036 -0.000627 18 C 0.219992 0.395286 0.381301 -0.043414 -0.032936 19 C 5.492315 -0.043418 -0.032928 0.395281 0.381296 20 H -0.043418 0.474800 -0.024907 -0.005814 0.001855 21 H -0.032928 -0.024907 0.454762 0.001853 -0.003940 22 H 0.395281 -0.005814 0.001853 0.474784 -0.024904 23 H 0.381296 0.001855 -0.003940 -0.024904 0.454777 Mulliken atomic charges: 1 1 C -0.362455 2 H 0.282367 3 C -0.362436 4 H 0.282359 5 C 0.896001 6 C 0.895966 7 O -0.716382 8 O -0.585213 9 O -0.585228 10 C -0.242307 11 H 0.263453 12 C -0.203938 13 H 0.246228 14 C -0.203956 15 H 0.246227 16 C -0.242296 17 H 0.263455 18 C -0.447876 19 C -0.447881 20 H 0.252810 21 H 0.259136 22 H 0.252810 23 H 0.259158 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.080089 3 C -0.080077 5 C 0.896001 6 C 0.895966 7 O -0.716382 8 O -0.585213 9 O -0.585228 10 C 0.021147 12 C 0.042289 14 C 0.042270 16 C 0.021159 18 C 0.064070 19 C 0.064086 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1850.9127 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8753 Y= -0.0011 Z= -2.0997 Tot= 6.2392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.5137 YY= -84.7302 ZZ= -70.2452 XY= 0.0006 XZ= -2.2992 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3507 YY= -4.5672 ZZ= 9.9179 XY= 0.0006 XZ= -2.2992 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3855 YYY= -0.0177 ZZZ= 1.5902 XYY= -32.4938 XXY= 0.0136 XXZ= -14.5098 XZZ= 0.4885 YZZ= 0.0015 YYZ= -5.4597 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1225.0559 YYYY= -856.9939 ZZZZ= -405.4707 XXXY= 0.0259 XXXZ= 13.7121 YYYX= -0.0064 YYYZ= 0.0014 ZZZX= 5.6950 ZZZY= -0.0039 XXYY= -375.5231 XXZZ= -246.9767 YYZZ= -185.7838 XXYZ= 0.0064 YYXZ= 0.9945 ZZXY= -0.0013 N-N= 8.239916099755D+02 E-N=-3.065067566623D+03 KE= 6.043198760404D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012905257 0.004931543 0.009105092 2 1 0.000021936 0.000043386 -0.000034803 3 6 -0.012900699 -0.004931946 0.009104573 4 1 0.000020449 -0.000043170 -0.000035055 5 6 -0.000112766 0.000030745 0.000018395 6 6 -0.000113199 -0.000029261 0.000017145 7 8 0.000074782 0.000000067 0.000014680 8 8 -0.000007826 0.000006602 0.000024615 9 8 -0.000007271 -0.000006684 0.000026043 10 6 0.012912375 -0.004941470 -0.009048634 11 1 0.000049638 -0.000009074 -0.000033431 12 6 -0.000111367 -0.000045411 0.000083783 13 1 0.000087058 0.000044349 -0.000059739 14 6 -0.000110242 0.000044966 0.000084064 15 1 0.000087101 -0.000044584 -0.000060161 16 6 0.012908563 0.004942985 -0.009050007 17 1 0.000051028 0.000008934 -0.000033308 18 6 -0.000001772 0.000016971 -0.000088287 19 6 0.000000468 -0.000016042 -0.000094756 20 1 0.000012704 0.000000397 0.000016921 21 1 0.000018048 0.000010773 0.000006449 22 1 0.000011689 0.000000126 0.000016327 23 1 0.000014562 -0.000014202 0.000020094 ------------------------------------------------------------------- Cartesian Forces: Max 0.012912375 RMS 0.003981013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004489396 RMS 0.000669327 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007219 RMS(Int)= 0.00023925 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365795 0.698674 -1.122260 2 1 0 0.109676 1.312787 -1.954341 3 6 0 0.366145 -0.698652 -1.122199 4 1 0 0.110173 -1.313016 -1.954012 5 6 0 1.441245 1.146751 -0.206739 6 6 0 1.441723 -1.146272 -0.206670 7 8 0 1.968545 0.000360 0.388940 8 8 0 1.834587 -2.237884 0.065706 9 8 0 1.833614 2.238522 0.065603 10 6 0 -1.346505 1.354609 0.092199 11 1 0 -1.238426 2.418110 -0.012594 12 6 0 -2.316070 0.687449 -0.651808 13 1 0 -2.908475 1.225082 -1.366718 14 6 0 -2.315847 -0.688687 -0.651397 15 1 0 -2.908074 -1.226907 -1.366011 16 6 0 -1.346172 -1.355128 0.092967 17 1 0 -1.237590 -2.418450 -0.011435 18 6 0 -0.948463 0.779364 1.442505 19 6 0 -0.947864 -0.779146 1.442779 20 1 0 -1.692246 1.126678 2.151371 21 1 0 -0.001299 1.177530 1.772466 22 1 0 -1.690979 -1.126935 2.152108 23 1 0 -0.000109 -1.176247 1.772370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065406 0.000000 3 C 1.397326 2.191831 0.000000 4 H 2.191814 2.625803 1.065306 0.000000 5 C 1.481737 2.203351 2.323665 3.297752 0.000000 6 C 2.323737 3.297829 1.481697 2.203187 2.293023 7 O 2.310882 3.266316 2.310811 3.266179 1.395382 8 O 3.491702 4.434317 2.436529 2.812161 3.418288 9 O 2.436523 2.812316 3.491609 4.434244 1.191675 10 C 2.199349 2.512078 2.936633 3.664030 2.811427 11 H 2.600259 2.609501 3.676965 4.416913 2.972320 12 C 2.722839 2.823453 3.055621 3.403565 3.811360 13 H 3.325314 3.076074 3.805743 3.987366 4.502416 14 C 3.055763 3.403929 2.723020 2.823503 4.205033 15 H 3.805982 3.987857 3.325508 3.076195 5.088688 16 C 2.936956 3.664524 2.199913 2.512536 3.757514 17 H 3.677123 4.417255 2.600666 2.609992 4.463738 18 C 2.883020 3.597605 3.238894 4.127359 2.926719 19 C 3.238684 4.127347 2.883090 3.597589 3.483939 20 H 3.890423 4.487587 4.276105 5.104410 3.921716 21 H 2.956941 3.730911 3.469029 4.483512 2.449313 22 H 4.276056 5.104657 3.890536 4.487649 4.532619 23 H 3.468155 4.482825 2.956479 3.730522 3.375010 6 7 8 9 10 6 C 0.000000 7 O 1.395371 0.000000 8 O 1.191699 2.265427 0.000000 9 O 3.418267 2.265419 4.476406 0.000000 10 C 3.757385 3.593272 4.798547 3.300783 0.000000 11 H 4.463819 4.036261 5.579231 3.078278 1.074102 12 C 4.204960 4.462418 5.128387 4.487804 1.392374 13 H 5.088541 5.326125 6.044883 5.056285 2.141253 14 C 3.811364 4.462410 4.487800 5.128419 2.380677 15 H 4.502367 5.326111 5.056157 6.045025 3.350985 16 C 2.811718 3.593368 3.301095 4.798553 2.709737 17 H 2.972418 4.036117 3.078445 5.579034 3.776053 18 C 3.484371 3.197778 4.329518 3.430008 1.520746 19 C 2.926702 3.197444 3.430201 4.328921 2.556539 20 H 4.533037 4.216178 5.301776 4.244799 2.100400 21 H 3.376292 2.679582 4.236574 2.721395 2.159683 22 H 3.921482 4.215646 4.244631 5.301185 3.243447 23 H 2.448750 2.678411 2.721376 4.235120 3.322798 11 12 13 14 15 11 H 0.000000 12 C 2.136609 0.000000 13 H 2.458867 1.072888 0.000000 14 C 3.349790 1.376137 2.127300 0.000000 15 H 4.231502 2.127279 2.451989 1.072887 0.000000 16 C 3.776251 2.380654 3.350963 1.392297 2.141167 17 H 4.836560 3.349598 4.231309 2.136415 2.458692 18 C 2.210629 2.502987 3.454279 2.899886 3.969000 19 C 3.524908 2.900032 3.969155 2.503024 3.454303 20 H 2.560566 2.905150 3.723687 3.397049 4.403360 21 H 2.501192 3.387543 4.278832 3.836015 4.907208 22 H 4.178287 3.397745 4.404136 2.905539 3.724040 23 H 4.199872 3.835841 4.907020 3.387477 4.278815 16 17 18 19 20 16 C 0.000000 17 H 1.073939 0.000000 18 C 2.556459 3.524706 0.000000 19 C 1.520656 2.210429 1.558510 0.000000 20 H 3.242863 4.177605 1.084589 2.165266 0.000000 21 H 3.323214 4.200213 1.079134 2.198467 1.733626 22 H 2.100244 2.560174 2.165374 1.084585 2.253614 23 H 2.159693 2.501277 2.198318 1.079147 2.882783 21 22 23 21 H 0.000000 22 H 2.882656 0.000000 23 H 2.353777 1.733688 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 0.365893 0.698615 -1.122276 2 1 0 0.109865 1.312767 -1.954356 3 6 0 0.366035 -0.698711 -1.122215 4 1 0 0.109973 -1.313036 -1.954028 5 6 0 1.441409 1.146533 -0.206755 6 6 0 1.441547 -1.146490 -0.206685 7 8 0 1.968539 0.000065 0.388924 8 8 0 1.834250 -2.238159 0.065691 9 8 0 1.833940 2.238247 0.065588 10 6 0 -1.346310 1.354804 0.092184 11 1 0 -1.238074 2.418289 -0.012610 12 6 0 -2.315974 0.687788 -0.651824 13 1 0 -2.908299 1.225508 -1.366733 14 6 0 -2.315955 -0.688349 -0.651412 15 1 0 -2.908262 -1.226481 -1.366026 16 6 0 -1.346378 -1.354933 0.092952 17 1 0 -1.237953 -2.418271 -0.011450 18 6 0 -0.948354 0.779500 1.442489 19 6 0 -0.947985 -0.779010 1.442763 20 1 0 -1.692085 1.126925 2.151356 21 1 0 -0.001131 1.177526 1.772450 22 1 0 -1.691151 -1.126689 2.152092 23 1 0 -0.000289 -1.176251 1.772354 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2078165 0.8977109 0.6840114 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9970620733 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.605376801 A.U. after 9 cycles Convg = 0.9236D-08 -V/T = 2.0021 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 -0.012963936 0.005008622 0.009085625 2 1 0.000071353 -0.000021871 0.000044929 3 6 -0.012934791 -0.005008310 0.009141779 4 1 0.000038189 -0.000014007 -0.000016483 5 6 -0.000120280 0.000011278 0.000006571 6 6 -0.000112261 -0.000034893 -0.000010010 7 8 0.000048198 0.000014710 -0.000010583 8 8 -0.000021678 0.000027270 0.000019134 9 8 -0.000007307 0.000005324 0.000024730 10 6 0.012970855 -0.004844127 -0.009064864 11 1 0.000038746 -0.000128269 -0.000020738 12 6 -0.000110188 -0.000071975 0.000083408 13 1 0.000084368 0.000048817 -0.000051824 14 6 -0.000146674 0.000103365 0.000057392 15 1 0.000082438 -0.000051142 -0.000050921 16 6 0.013019407 0.004927855 -0.009084635 17 1 0.000050200 0.000007098 -0.000032554 18 6 -0.000068010 0.000038584 -0.000101195 19 6 -0.000023258 -0.000013303 -0.000083591 20 1 0.000006395 0.000010244 0.000006229 21 1 0.000056677 0.000010751 0.000015434 22 1 0.000012789 0.000010021 0.000027386 23 1 0.000028772 -0.000036042 0.000014781 ------------------------------------------------------------------- Cartesian Forces: Max 0.013019407 RMS 0.003996452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004482483 RMS 0.000670090 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00007185 RMS(Int)= 0.00023950 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365894 0.698491 -1.122326 2 1 0 0.109771 1.312611 -1.954272 3 6 0 0.366047 -0.698834 -1.122135 4 1 0 0.110083 -1.313198 -1.954071 5 6 0 1.441217 1.146648 -0.206757 6 6 0 1.441750 -1.146375 -0.206655 7 8 0 1.968545 0.000296 0.388938 8 8 0 1.834641 -2.237947 0.065732 9 8 0 1.833559 2.238459 0.065575 10 6 0 -1.346813 1.354733 0.092414 11 1 0 -1.238673 2.418057 -0.012435 12 6 0 -2.316136 0.687543 -0.651728 13 1 0 -2.908558 1.225171 -1.366627 14 6 0 -2.315780 -0.688594 -0.651474 15 1 0 -2.907990 -1.226817 -1.366099 16 6 0 -1.345865 -1.355007 0.092750 17 1 0 -1.237343 -2.418504 -0.011594 18 6 0 -0.948560 0.779494 1.442550 19 6 0 -0.947770 -0.779016 1.442731 20 1 0 -1.692342 1.126814 2.151415 21 1 0 -0.001329 1.177573 1.772512 22 1 0 -1.690885 -1.126800 2.152062 23 1 0 -0.000080 -1.176205 1.772322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065306 0.000000 3 C 1.397325 2.191813 0.000000 4 H 2.191833 2.625810 1.065401 0.000000 5 C 1.481699 2.203203 2.323728 3.297858 0.000000 6 C 2.323672 3.297719 1.481734 2.203323 2.293023 7 O 2.310820 3.266167 2.310871 3.266319 1.395368 8 O 3.491614 4.434193 2.436528 2.812271 3.418263 9 O 2.436524 2.812192 3.491695 4.434367 1.191700 10 C 2.199913 2.512436 2.937032 3.664493 2.811746 11 H 2.600654 2.609797 3.677168 4.417166 2.972550 12 C 2.723026 2.823536 3.055721 3.403763 3.811362 13 H 3.325524 3.076244 3.805865 3.987556 4.502444 14 C 3.055664 3.403733 2.722833 2.823419 4.204868 15 H 3.805858 3.987672 3.325297 3.076026 5.088518 16 C 2.936560 3.664064 2.199353 2.512172 3.757102 17 H 3.676921 4.417005 2.600274 2.609688 4.463528 18 C 2.883218 3.597594 3.239021 4.127605 2.926782 19 C 3.238558 4.127097 2.882895 3.597592 3.483713 20 H 3.890653 4.487627 4.276223 5.104646 3.921806 21 H 2.957103 3.730884 3.469128 4.483723 2.449368 22 H 4.275938 5.104417 3.890308 4.487601 4.532401 23 H 3.468055 4.482608 2.956317 3.730537 3.374868 6 7 8 9 10 6 C 0.000000 7 O 1.395385 0.000000 8 O 1.191674 2.265420 0.000000 9 O 3.418293 2.265427 4.476407 0.000000 10 C 3.757802 3.593609 4.798929 3.300978 0.000000 11 H 4.464030 4.036449 5.579404 3.078466 1.073939 12 C 4.205123 4.462487 5.128567 4.487742 1.392292 13 H 5.088708 5.326205 6.045062 5.056246 2.141175 14 C 3.811359 4.462339 4.487859 5.128236 2.380641 15 H 4.502336 5.326027 5.056192 6.044842 3.350961 16 C 2.811401 3.593034 3.300899 4.798174 2.709740 17 H 2.972188 4.035931 3.078257 5.578862 3.776257 18 C 3.484600 3.197929 4.329757 3.429989 1.520649 19 C 2.926642 3.197296 3.430221 4.328684 2.556458 20 H 4.533257 4.216333 5.302010 4.244816 2.100195 21 H 3.376435 2.679676 4.236704 2.721383 2.159731 22 H 3.921395 4.215493 4.244616 5.300953 3.243230 23 H 2.448696 2.678318 2.721387 4.234990 3.322864 11 12 13 14 15 11 H 0.000000 12 C 2.136422 0.000000 13 H 2.458724 1.072888 0.000000 14 C 3.349598 1.376137 2.127282 0.000000 15 H 4.231327 2.127297 2.451989 1.072887 0.000000 16 C 3.776051 2.380690 3.350986 1.392376 2.141240 17 H 4.836561 3.349790 4.231482 2.136600 2.458833 18 C 2.210438 2.502942 3.454229 2.899916 3.969026 19 C 3.524686 2.899997 3.969125 2.503063 3.454348 20 H 2.560346 2.905114 3.723637 3.397141 4.403440 21 H 2.501171 3.387535 4.278835 3.836009 4.907203 22 H 4.177984 3.397649 4.404051 2.905570 3.724085 23 H 4.199784 3.835843 4.907020 3.387480 4.278807 16 17 18 19 20 16 C 0.000000 17 H 1.074100 0.000000 18 C 2.556542 3.524929 0.000000 19 C 1.520754 2.210619 1.558511 0.000000 20 H 3.243082 4.177908 1.084589 2.165366 0.000000 21 H 3.323151 4.200301 1.079160 2.198350 1.733686 22 H 2.100449 2.560393 2.165274 1.084585 2.253614 23 H 2.159646 2.501297 2.198436 1.079122 2.882943 21 22 23 21 H 0.000000 22 H 2.882497 0.000000 23 H 2.353778 1.733628 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 0.365785 0.698548 -1.122341 2 1 0 0.109571 1.312631 -1.954287 3 6 0 0.366144 -0.698776 -1.122150 4 1 0 0.110271 -1.313179 -1.954086 5 6 0 1.441043 1.146864 -0.206772 6 6 0 1.441914 -1.146159 -0.206670 7 8 0 1.968540 0.000590 0.388923 8 8 0 1.834966 -2.237673 0.065717 9 8 0 1.833223 2.238733 0.065560 10 6 0 -1.347019 1.354538 0.092400 11 1 0 -1.239036 2.417877 -0.012450 12 6 0 -2.316243 0.687205 -0.651743 13 1 0 -2.908744 1.224746 -1.366641 14 6 0 -2.315684 -0.688932 -0.651489 15 1 0 -2.907815 -1.227243 -1.366114 16 6 0 -1.345671 -1.355202 0.092735 17 1 0 -1.236992 -2.418683 -0.011609 18 6 0 -0.948680 0.779358 1.442535 19 6 0 -0.947660 -0.779153 1.442716 20 1 0 -1.692514 1.126568 2.151400 21 1 0 -0.001509 1.177576 1.772497 22 1 0 -1.690725 -1.127045 2.152048 23 1 0 0.000088 -1.176201 1.772307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2078165 0.8977111 0.6840113 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9971432810 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.605376667 A.U. after 9 cycles Convg = 0.8334D-08 -V/T = 2.0021 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 -0.012939631 0.005006032 0.009140666 2 1 0.000039753 0.000014952 -0.000016021 3 6 -0.012956868 -0.005009407 0.009088591 4 1 0.000067937 0.000021489 0.000040475 5 6 -0.000111488 0.000036165 -0.000008540 6 6 -0.000120884 -0.000009092 0.000006351 7 8 0.000048643 -0.000014252 -0.000010301 8 8 -0.000008049 -0.000004958 0.000022950 9 8 -0.000020943 -0.000026911 0.000020715 10 6 0.013023134 -0.004923875 -0.009082422 11 1 0.000048970 -0.000007805 -0.000032492 12 6 -0.000147581 -0.000104574 0.000057332 13 1 0.000082411 0.000050641 -0.000050555 14 6 -0.000110528 0.000069455 0.000081921 15 1 0.000084236 -0.000049022 -0.000052470 16 6 0.012966762 0.004850330 -0.009064184 17 1 0.000040041 0.000125925 -0.000021247 18 6 -0.000025177 0.000013916 -0.000077193 19 6 -0.000064878 -0.000038046 -0.000107470 20 1 0.000013810 -0.000009469 0.000027929 21 1 0.000032044 0.000032340 0.000001137 22 1 0.000005497 -0.000009718 0.000005705 23 1 0.000052789 -0.000014116 0.000029123 ------------------------------------------------------------------- Cartesian Forces: Max 0.013023134 RMS 0.003996304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004506145 RMS 0.000670134 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 --- -0.02840 0.00343 0.01410 0.01734 0.01736 Eigenvalues --- 0.02099 0.02128 0.02524 0.02530 0.02571 Eigenvalues --- 0.02938 0.02978 0.03059 0.03145 0.03283 Eigenvalues --- 0.03348 0.03436 0.03634 0.03647 0.03974 Eigenvalues --- 0.04009 0.04127 0.04407 0.04938 0.05187 Eigenvalues --- 0.05305 0.06027 0.06639 0.06785 0.07325 Eigenvalues --- 0.07465 0.07853 0.08139 0.08309 0.09263 Eigenvalues --- 0.09475 0.11293 0.12724 0.13263 0.13663 Eigenvalues --- 0.14924 0.17049 0.17290 0.19917 0.25146 Eigenvalues --- 0.25158 0.27267 0.28161 0.28362 0.29021 Eigenvalues --- 0.29492 0.30124 0.30618 0.33480 0.35446 Eigenvalues --- 0.35447 0.36473 0.36868 0.36868 0.37760 Eigenvalues --- 0.45735 0.90393 0.90436 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 R15 1 0.35061 0.34907 0.23703 0.23617 0.20603 R7 R18 R22 R11 R6 1 0.20489 0.17345 0.17190 0.14837 0.14529 RFO step: Lambda0=4.121252781D-03 Lambda=-1.76392684D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00803882 RMS(Int)= 0.00020998 Iteration 2 RMS(Cart)= 0.00014567 RMS(Int)= 0.00014808 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01305 0.00123 0.00000 0.00056 0.00062 2.01367 R2 2.64039 0.00118 0.00000 -0.03359 -0.03365 2.60674 R3 2.79992 0.00081 0.00000 -0.00169 -0.00153 2.79839 R4 4.15738 -0.00449 0.00000 0.12292 0.12266 4.28004 R5 4.91453 -0.00255 0.00000 0.08689 0.08673 5.00126 R6 5.14593 -0.00223 0.00000 0.04162 0.04186 5.18780 R7 4.74786 -0.00253 0.00000 0.06091 0.06081 4.80867 R8 5.33579 -0.00103 0.00000 -0.00946 -0.00922 5.32657 R9 2.01305 0.00120 0.00000 0.00040 0.00043 2.01348 R10 2.79991 0.00082 0.00000 -0.00241 -0.00226 2.79766 R11 5.14592 -0.00224 0.00000 0.04077 0.04101 5.18693 R12 4.15738 -0.00446 0.00000 0.11560 0.11537 4.27274 R13 4.91455 -0.00252 0.00000 0.08126 0.08112 4.99567 R14 5.33572 -0.00101 0.00000 -0.00888 -0.00863 5.32709 R15 4.74805 -0.00258 0.00000 0.05598 0.05585 4.80391 R16 2.63685 0.00023 0.00000 0.00024 0.00011 2.63696 R17 2.25196 0.00003 0.00000 0.00056 0.00059 2.25255 R18 5.31343 -0.00199 0.00000 0.05968 0.05945 5.37287 R19 4.62872 -0.00090 0.00000 0.00835 0.00845 4.63717 R20 2.63685 0.00022 0.00000 0.00038 0.00025 2.63710 R21 2.25196 0.00003 0.00000 0.00064 0.00066 2.25262 R22 5.31337 -0.00198 0.00000 0.05537 0.05516 5.36853 R23 4.62755 -0.00089 0.00000 0.00596 0.00607 4.63361 R24 5.06384 -0.00053 0.00000 -0.00020 -0.00012 5.06372 R25 5.06145 -0.00052 0.00000 -0.00394 -0.00386 5.05759 R26 5.14267 -0.00006 0.00000 -0.01082 -0.01083 5.13184 R27 5.14268 -0.00005 0.00000 -0.00792 -0.00792 5.13476 R28 2.02945 0.00102 0.00000 0.00007 0.00006 2.02951 R29 2.63102 0.00073 0.00000 -0.02898 -0.02898 2.60204 R30 2.87367 0.00017 0.00000 -0.00311 -0.00317 2.87050 R31 2.02746 0.00001 0.00000 0.00053 0.00053 2.02799 R32 2.60062 -0.00063 0.00000 0.02604 0.02631 2.62693 R33 2.02746 0.00001 0.00000 0.00046 0.00046 2.02792 R34 2.63103 0.00074 0.00000 -0.02897 -0.02901 2.60201 R35 2.02945 0.00099 0.00000 0.00023 0.00020 2.02965 R36 2.87368 0.00018 0.00000 -0.00308 -0.00316 2.87052 R37 2.94524 -0.00053 0.00000 0.00033 0.00025 2.94549 R38 2.04958 0.00000 0.00000 -0.00102 -0.00102 2.04856 R39 2.03937 -0.00050 0.00000 -0.00173 -0.00171 2.03766 R40 2.04957 0.00000 0.00000 -0.00097 -0.00097 2.04860 R41 2.03934 -0.00049 0.00000 -0.00200 -0.00197 2.03737 A1 2.18533 -0.00015 0.00000 0.01028 0.00972 2.19505 A2 2.07458 -0.00026 0.00000 0.01417 0.01330 2.08787 A3 1.37329 0.00020 0.00000 -0.02121 -0.02101 1.35228 A4 1.87788 -0.00026 0.00000 0.00483 0.00475 1.88263 A5 1.87377 0.00003 0.00000 -0.00154 -0.00157 1.87220 A6 2.29328 0.00044 0.00000 -0.00826 -0.00821 2.28507 A7 1.56691 -0.00018 0.00000 0.00584 0.00583 1.57274 A8 1.55483 0.00044 0.00000 -0.01648 -0.01652 1.53831 A9 2.22583 0.00098 0.00000 -0.02972 -0.02974 2.19609 A10 0.82466 0.00065 0.00000 -0.01411 -0.01412 0.81054 A11 2.18532 -0.00007 0.00000 0.00918 0.00868 2.19400 A12 1.87789 -0.00025 0.00000 0.00434 0.00427 1.88216 A13 1.56695 -0.00018 0.00000 0.00581 0.00579 1.57274 A14 1.87369 0.00004 0.00000 -0.00144 -0.00146 1.87223 A15 2.29321 0.00044 0.00000 -0.00767 -0.00762 2.28559 A16 2.07456 -0.00033 0.00000 0.01459 0.01377 2.08833 A17 1.37347 0.00016 0.00000 -0.02033 -0.02017 1.35330 A18 2.22584 0.00098 0.00000 -0.02874 -0.02876 2.19709 A19 1.55472 0.00043 0.00000 -0.01562 -0.01566 1.53907 A20 0.82466 0.00065 0.00000 -0.01368 -0.01367 0.81099 A21 1.86456 0.00023 0.00000 -0.00017 -0.00010 1.86446 A22 2.28795 -0.00001 0.00000 0.00096 0.00094 2.28890 A23 1.64663 -0.00062 0.00000 0.01794 0.01791 1.66454 A24 2.13026 -0.00023 0.00000 -0.00058 -0.00066 2.12959 A25 1.97149 0.00015 0.00000 -0.00169 -0.00178 1.96971 A26 1.80730 0.00058 0.00000 -0.01247 -0.01245 1.79486 A27 0.83537 0.00029 0.00000 -0.00672 -0.00673 0.82864 A28 1.86455 0.00022 0.00000 0.00037 0.00044 1.86498 A29 2.28797 0.00000 0.00000 0.00068 0.00067 2.28864 A30 1.64656 -0.00061 0.00000 0.01745 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2.04074 D176 -0.00050 0.00000 0.00000 0.00022 0.00022 -0.00028 D177 -2.04542 0.00018 0.00000 0.00714 0.00707 -2.03835 D178 -2.19298 -0.00022 0.00000 -0.01031 -0.01030 -2.20328 D179 2.04441 -0.00017 0.00000 -0.00558 -0.00552 2.03889 D180 -0.00051 0.00000 0.00000 0.00134 0.00133 0.00082 D181 -0.75532 0.00016 0.00000 -0.01287 -0.01282 -0.76814 D182 -1.32158 0.00011 0.00000 -0.01398 -0.01390 -1.33548 D183 -0.38672 -0.00002 0.00000 -0.00873 -0.00869 -0.39540 D184 1.44721 0.00020 0.00000 -0.00383 -0.00385 1.44335 D185 0.88095 0.00014 0.00000 -0.00494 -0.00494 0.87601 D186 1.81581 0.00002 0.00000 0.00031 0.00028 1.81609 D187 -2.76808 0.00016 0.00000 -0.01058 -0.01060 -2.77868 D188 2.94885 0.00010 0.00000 -0.01170 -0.01169 2.93716 D189 -2.39948 -0.00002 0.00000 -0.00644 -0.00647 -2.40595 D190 0.75474 -0.00016 0.00000 0.01162 0.01157 0.76630 D191 1.32135 -0.00010 0.00000 0.01312 0.01303 1.33438 D192 0.38579 0.00002 0.00000 0.00723 0.00718 0.39296 D193 -1.44772 -0.00019 0.00000 0.00059 0.00062 -1.44710 D194 -0.88111 -0.00014 0.00000 0.00209 0.00209 -0.87902 D195 -1.81667 -0.00001 0.00000 -0.00380 -0.00377 -1.82044 D196 2.76755 -0.00016 0.00000 0.00884 0.00886 2.77641 D197 -2.94902 -0.00010 0.00000 0.01034 0.01032 -2.93870 D198 2.39861 0.00003 0.00000 0.00445 0.00446 2.40307 Item Value Threshold Converged? Maximum Force 0.004489 0.000450 NO RMS Force 0.000669 0.000300 NO Maximum Displacement 0.048778 0.001800 NO RMS Displacement 0.008042 0.001200 NO Predicted change in Energy= 2.232603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390035 0.688874 -1.145539 2 1 0 0.106489 1.311368 -1.962597 3 6 0 0.389907 -0.690554 -1.144931 4 1 0 0.106898 -1.312748 -1.962271 5 6 0 1.444348 1.143522 -0.210325 6 6 0 1.444878 -1.143794 -0.210395 7 8 0 1.970662 0.000015 0.391815 8 8 0 1.828380 -2.237492 0.068348 9 8 0 1.827819 2.237446 0.067421 10 6 0 -1.372587 1.361946 0.107419 11 1 0 -1.250470 2.423207 -0.003137 12 6 0 -2.309936 0.694680 -0.648954 13 1 0 -2.895574 1.224816 -1.375363 14 6 0 -2.309635 -0.695429 -0.648531 15 1 0 -2.895427 -1.226315 -1.374213 16 6 0 -1.369944 -1.361119 0.106295 17 1 0 -1.248333 -2.422671 -0.002767 18 6 0 -0.953101 0.779894 1.446306 19 6 0 -0.950994 -0.778790 1.445243 20 1 0 -1.688906 1.122218 2.165034 21 1 0 -0.003752 1.175303 1.770467 22 1 0 -1.686014 -1.122726 2.164041 23 1 0 -0.001363 -1.173060 1.769465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065589 0.000000 3 C 1.379428 2.180962 0.000000 4 H 2.180301 2.624116 1.065488 0.000000 5 C 1.480846 2.210994 2.312827 3.300205 0.000000 6 C 2.312112 3.299897 1.480456 2.210839 2.287316 7 O 2.310057 3.276895 2.310251 3.276994 1.395417 8 O 3.479364 4.436671 2.436035 2.818167 3.414146 9 O 2.436507 2.818079 3.480024 4.436789 1.191999 10 C 2.264899 2.544640 2.981195 3.691407 2.843202 11 H 2.646554 2.630020 3.700005 4.431480 2.990412 12 C 2.745265 2.818701 3.074739 3.405239 3.806377 13 H 3.336957 3.060183 3.810004 3.974737 4.494313 14 C 3.074334 3.404652 2.744807 2.818976 4.203113 15 H 3.809790 3.974611 3.336620 3.060594 5.079804 16 C 2.977765 3.688136 2.261039 2.542118 3.780703 17 H 3.697552 4.429392 2.643595 2.628351 4.473404 18 C 2.920610 3.609130 3.268088 4.137771 2.936736 19 C 3.265662 4.135264 2.918014 3.607686 3.489105 20 H 3.933151 4.505170 4.308535 5.117482 3.931929 21 H 2.982411 3.737169 3.483667 4.487313 2.453883 22 H 4.306414 5.115371 3.930079 4.503010 4.535710 23 H 3.480983 4.484674 2.979868 3.735919 3.372863 6 7 8 9 10 6 C 0.000000 7 O 1.395494 0.000000 8 O 1.192035 2.265240 0.000000 9 O 3.414177 2.265333 4.474938 0.000000 10 C 3.783893 3.621195 4.817019 3.318238 0.000000 11 H 4.475640 4.050128 5.586281 3.084696 1.073969 12 C 4.203683 4.459740 5.122286 4.473739 1.376942 13 H 5.080058 5.320086 6.032215 5.041576 2.130009 14 C 3.806490 4.459474 4.473817 5.121803 2.383760 15 H 4.494389 5.319921 5.041608 6.031998 3.348637 16 C 2.840906 3.618543 3.316436 4.814236 2.723066 17 H 2.988649 4.048090 3.083101 5.584292 3.788258 18 C 3.492211 3.204458 4.328975 3.429184 1.519004 19 C 2.935059 3.201925 3.427619 4.326416 2.559348 20 H 4.538510 4.218541 5.296701 4.243945 2.095544 21 H 3.376471 2.679608 4.230968 2.717199 2.162007 22 H 3.929488 4.215758 4.240944 5.294676 3.240606 23 H 2.452002 2.676361 2.715654 4.227814 3.326997 11 12 13 14 15 11 H 0.000000 12 C 2.127758 0.000000 13 H 2.454692 1.073166 0.000000 14 C 3.356226 1.390109 2.135170 0.000000 15 H 4.231399 2.135186 2.451131 1.073129 0.000000 16 C 3.787792 2.383337 3.348121 1.376926 2.130064 17 H 4.845878 3.355955 4.231026 2.127613 2.454598 18 C 2.211288 2.497675 3.454414 2.899156 3.968984 19 C 3.527077 2.898879 3.968834 2.497347 3.454045 20 H 2.566274 2.913245 3.741789 3.406654 4.415605 21 H 2.501448 3.376845 4.273328 3.829920 4.900874 22 H 4.178516 3.406638 4.416036 2.912396 3.740676 23 H 4.199467 3.829715 4.900634 3.376827 4.273308 16 17 18 19 20 16 C 0.000000 17 H 1.074047 0.000000 18 C 2.559946 3.527519 0.000000 19 C 1.519015 2.210766 1.558685 0.000000 20 H 3.241467 4.178481 1.084050 2.162509 0.000000 21 H 3.327068 4.199852 1.078282 2.195796 1.731544 22 H 2.095484 2.564465 2.161542 1.084074 2.244946 23 H 2.162063 2.501454 2.196421 1.078132 2.876209 21 22 23 21 H 0.000000 22 H 2.875038 0.000000 23 H 2.348364 1.730975 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 0.396171 0.688927 -1.143402 2 1 0 0.116719 1.310939 -1.962236 3 6 0 0.397211 -0.690500 -1.142382 4 1 0 0.119355 -1.313176 -1.961123 5 6 0 1.444794 1.144748 -0.202380 6 6 0 1.447267 -1.142567 -0.201762 7 8 0 1.968667 0.001866 0.403068 8 8 0 1.830116 -2.235856 0.079471 9 8 0 1.825759 2.239079 0.077202 10 6 0 -1.374077 1.360867 0.099371 11 1 0 -1.252239 2.422199 -0.010810 12 6 0 -2.306569 0.692581 -0.662088 13 1 0 -2.888541 1.222005 -1.391954 14 6 0 -2.305089 -0.697527 -0.661248 15 1 0 -2.886318 -1.229125 -1.390071 16 6 0 -1.369114 -1.362194 0.099077 17 1 0 -1.245987 -2.423674 -0.008979 18 6 0 -0.961672 0.779566 1.440783 19 6 0 -0.958235 -0.779115 1.440197 20 1 0 -1.701818 1.121476 2.155237 21 1 0 -0.014507 1.175879 1.770186 22 1 0 -1.697014 -1.123465 2.154932 23 1 0 -0.010117 -1.172481 1.769900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2025317 0.8932369 0.6828909 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.7945337275 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.603165300 A.U. after 15 cycles Convg = 0.4323D-08 -V/T = 2.0020 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 -0.002722669 -0.000641166 0.000753206 2 1 -0.000999713 0.000161769 0.002067704 3 6 -0.002869777 0.001124520 0.000547584 4 1 -0.000977604 -0.000282964 0.002019842 5 6 0.000191533 0.002374692 0.001810191 6 6 0.000314552 -0.002631401 0.002298914 7 8 -0.000908696 -0.000049698 -0.001175992 8 8 -0.000450875 0.000858741 -0.000702484 9 8 -0.000501017 -0.000805718 -0.000593519 10 6 0.001262628 -0.001570615 -0.003858674 11 1 -0.000046865 -0.000070818 -0.000131486 12 6 0.000682368 0.003591345 0.002034800 13 1 0.001265400 0.000059065 -0.000800751 14 6 0.000819889 -0.003443538 0.001822194 15 1 0.001258027 -0.000062257 -0.000821375 16 6 0.001089274 0.001283280 -0.003533777 17 1 0.000009437 0.000113926 -0.000176272 18 6 0.001015134 -0.000796849 -0.000935837 19 6 0.000654299 0.000796088 -0.000616422 20 1 -0.000228798 0.000419770 0.000196029 21 1 0.000630232 0.000650783 -0.000168581 22 1 -0.000247830 -0.000523949 0.000142574 23 1 0.000761069 -0.000555007 -0.000177870 ------------------------------------------------------------------- Cartesian Forces: Max 0.003858674 RMS 0.001390143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002177636 RMS 0.000302424 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 --- -0.02729 0.00340 0.01411 0.01752 0.01760 Eigenvalues --- 0.02098 0.02140 0.02403 0.02494 0.02607 Eigenvalues --- 0.02955 0.02992 0.03053 0.03129 0.03295 Eigenvalues --- 0.03311 0.03432 0.03631 0.03682 0.03955 Eigenvalues --- 0.04000 0.04135 0.04448 0.04962 0.05288 Eigenvalues --- 0.05434 0.06045 0.06723 0.06844 0.07404 Eigenvalues --- 0.07509 0.07893 0.08067 0.08366 0.09236 Eigenvalues --- 0.09556 0.11207 0.12839 0.13182 0.13509 Eigenvalues --- 0.14935 0.17090 0.17356 0.20051 0.25061 Eigenvalues --- 0.25206 0.27464 0.28374 0.28651 0.29313 Eigenvalues --- 0.29859 0.30453 0.30728 0.33611 0.35446 Eigenvalues --- 0.35447 0.36507 0.36868 0.36868 0.37902 Eigenvalues --- 0.45778 0.90454 0.90488 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 R15 1 0.34030 0.33947 0.23243 0.23186 0.17391 R7 R18 R22 D2 D6 1 0.17224 0.16695 0.16521 0.14036 -0.13986 RFO step: Lambda0=7.779753044D-05 Lambda=-3.16919070D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00335379 RMS(Int)= 0.00002434 Iteration 2 RMS(Cart)= 0.00001646 RMS(Int)= 0.00001565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01367 -0.00045 0.00000 -0.00331 -0.00328 2.01039 R2 2.60674 0.00016 0.00000 -0.00526 -0.00527 2.60147 R3 2.79839 0.00030 0.00000 -0.00013 -0.00011 2.79828 R4 4.28004 -0.00087 0.00000 0.01465 0.01463 4.29467 R5 5.00126 -0.00051 0.00000 0.01305 0.01302 5.01429 R6 5.18780 -0.00105 0.00000 -0.00419 -0.00419 5.18360 R7 4.80867 -0.00126 0.00000 -0.01337 -0.01337 4.79530 R8 5.32657 -0.00092 0.00000 -0.02777 -0.02772 5.29885 R9 2.01348 -0.00036 0.00000 -0.00307 -0.00305 2.01043 R10 2.79766 0.00050 0.00000 0.00187 0.00189 2.79954 R11 5.18693 -0.00107 0.00000 -0.00907 -0.00908 5.17786 R12 4.27274 -0.00081 0.00000 0.00395 0.00394 4.27669 R13 4.99567 -0.00048 0.00000 0.00353 0.00351 4.99918 R14 5.32709 -0.00091 0.00000 -0.02996 -0.02994 5.29716 R15 4.80391 -0.00118 0.00000 -0.02103 -0.02104 4.78287 R16 2.63696 0.00029 0.00000 0.00122 0.00121 2.63816 R17 2.25255 -0.00080 0.00000 -0.00105 -0.00105 2.25150 R18 5.37287 -0.00025 0.00000 0.00534 0.00532 5.37819 R19 4.63717 -0.00051 0.00000 -0.01353 -0.01353 4.62364 R20 2.63710 0.00015 0.00000 0.00080 0.00079 2.63790 R21 2.25262 -0.00084 0.00000 -0.00123 -0.00123 2.25139 R22 5.36853 -0.00019 0.00000 -0.00153 -0.00155 5.36699 R23 4.63361 -0.00052 0.00000 -0.01602 -0.01602 4.61760 R24 5.06372 -0.00027 0.00000 -0.00536 -0.00534 5.05838 R25 5.05759 -0.00028 0.00000 -0.00688 -0.00688 5.05071 R26 5.13184 -0.00043 0.00000 -0.00786 -0.00786 5.12398 R27 5.13476 -0.00044 0.00000 -0.00890 -0.00890 5.12586 R28 2.02951 0.00009 0.00000 -0.00050 -0.00049 2.02902 R29 2.60204 -0.00146 0.00000 -0.00768 -0.00768 2.59436 R30 2.87050 0.00015 0.00000 -0.00082 -0.00081 2.86969 R31 2.02799 -0.00012 0.00000 -0.00032 -0.00032 2.02767 R32 2.62693 0.00218 0.00000 0.00879 0.00881 2.63574 R33 2.02792 -0.00010 0.00000 -0.00029 -0.00029 2.02763 R34 2.60201 -0.00132 0.00000 -0.00668 -0.00668 2.59533 R35 2.02965 0.00003 0.00000 -0.00076 -0.00075 2.02891 R36 2.87052 0.00012 0.00000 -0.00029 -0.00030 2.87023 R37 2.94549 0.00031 0.00000 0.00145 0.00145 2.94694 R38 2.04856 0.00042 0.00000 0.00131 0.00131 2.04987 R39 2.03766 0.00014 0.00000 0.00110 0.00111 2.03876 R40 2.04860 0.00043 0.00000 0.00128 0.00128 2.04988 R41 2.03737 0.00020 0.00000 0.00130 0.00129 2.03867 A1 2.19505 0.00034 0.00000 0.00663 0.00657 2.20162 A2 2.08787 -0.00047 0.00000 0.00009 -0.00003 2.08784 A3 1.35228 -0.00027 0.00000 -0.01258 -0.01256 1.33972 A4 1.88263 0.00009 0.00000 0.00245 0.00244 1.88507 A5 1.87220 0.00006 0.00000 -0.00011 -0.00011 1.87209 A6 2.28507 0.00012 0.00000 -0.00134 -0.00134 2.28373 A7 1.57274 0.00019 0.00000 0.00073 0.00074 1.57348 A8 1.53831 0.00004 0.00000 -0.00345 -0.00345 1.53486 A9 2.19609 -0.00005 0.00000 -0.00388 -0.00389 2.19219 A10 0.81054 -0.00015 0.00000 -0.00175 -0.00176 0.80878 A11 2.19400 0.00036 0.00000 0.00585 0.00582 2.19982 A12 1.88216 0.00012 0.00000 0.00225 0.00225 1.88441 A13 1.57274 0.00020 0.00000 0.00199 0.00199 1.57473 A14 1.87223 0.00010 0.00000 0.00201 0.00201 1.87424 A15 2.28559 0.00014 0.00000 0.00153 0.00153 2.28712 A16 2.08833 -0.00053 0.00000 -0.00084 -0.00092 2.08741 A17 1.35330 -0.00029 0.00000 -0.01225 -0.01224 1.34106 A18 2.19709 -0.00007 0.00000 -0.00276 -0.00277 2.19431 A19 1.53907 -0.00001 0.00000 -0.00329 -0.00329 1.53577 A20 0.81099 -0.00013 0.00000 -0.00049 -0.00049 0.81049 A21 1.86446 -0.00028 0.00000 -0.00354 -0.00354 1.86092 A22 2.28890 -0.00003 0.00000 -0.00035 -0.00037 2.28852 A23 1.66454 -0.00013 0.00000 0.00321 0.00321 1.66775 A24 2.12959 0.00031 0.00000 0.00406 0.00405 2.13364 A25 1.96971 -0.00006 0.00000 0.00115 0.00115 1.97086 A26 1.79486 0.00012 0.00000 -0.00028 -0.00028 1.79458 A27 0.82864 0.00013 0.00000 0.00024 0.00024 0.82887 A28 1.86498 -0.00035 0.00000 -0.00423 -0.00424 1.86075 A29 2.28864 0.00000 0.00000 -0.00030 -0.00032 2.28832 A30 1.66398 -0.00013 0.00000 0.00252 0.00252 1.66650 A31 2.12928 0.00035 0.00000 0.00475 0.00473 2.13401 A32 1.96916 -0.00006 0.00000 0.00138 0.00137 1.97053 A33 1.79519 0.00013 0.00000 0.00148 0.00147 1.79666 A34 0.82939 0.00013 0.00000 0.00126 0.00126 0.83065 A35 1.92128 0.00040 0.00000 0.00406 0.00405 1.92533 A36 1.87905 0.00016 0.00000 0.00012 0.00012 1.87916 A37 1.87959 0.00016 0.00000 -0.00002 -0.00001 1.87957 A38 0.90776 0.00021 0.00000 0.00324 0.00324 0.91100 A39 1.73029 -0.00014 0.00000 -0.00662 -0.00660 1.72369 A40 0.83885 -0.00003 0.00000 -0.00034 -0.00037 0.83848 A41 1.44023 0.00001 0.00000 -0.00059 -0.00058 1.43966 A42 2.15183 -0.00015 0.00000 -0.00595 -0.00597 2.14586 A43 1.52253 0.00000 0.00000 -0.00108 -0.00109 1.52145 A44 2.18443 0.00035 0.00000 -0.00594 -0.00594 2.17849 A45 1.36480 -0.00014 0.00000 -0.00541 -0.00540 1.35940 A46 2.09408 -0.00008 0.00000 0.00170 0.00168 2.09575 A47 2.02415 -0.00006 0.00000 0.00031 0.00029 2.02443 A48 2.07886 0.00003 0.00000 0.00350 0.00346 2.08231 A49 1.99908 -0.00024 0.00000 -0.00769 -0.00772 1.99136 A50 1.56852 -0.00020 0.00000 -0.00259 -0.00260 1.56593 A51 1.61510 -0.00021 0.00000 -0.00828 -0.00826 1.60684 A52 1.79132 -0.00010 0.00000 0.00002 0.00000 1.79132 A53 2.09893 -0.00008 0.00000 0.00016 0.00019 2.09912 A54 2.07634 -0.00012 0.00000 0.00139 0.00138 2.07773 A55 2.08785 0.00010 0.00000 -0.00266 -0.00269 2.08515 A56 1.56918 -0.00020 0.00000 -0.00012 -0.00013 1.56905 A57 1.99924 -0.00024 0.00000 -0.00813 -0.00816 1.99108 A58 1.79162 -0.00008 0.00000 0.00292 0.00291 1.79453 A59 1.61527 -0.00023 0.00000 -0.00900 -0.00898 1.60629 A60 2.08792 0.00010 0.00000 -0.00268 -0.00270 2.08522 A61 2.07576 -0.00010 0.00000 0.00134 0.00133 2.07709 A62 2.09910 -0.00008 0.00000 0.00019 0.00021 2.09931 A63 1.73090 -0.00012 0.00000 -0.00432 -0.00430 1.72660 A64 0.83957 0.00000 0.00000 0.00112 0.00110 0.84068 A65 1.44083 0.00000 0.00000 -0.00109 -0.00108 1.43975 A66 2.15284 -0.00013 0.00000 -0.00298 -0.00299 2.14986 A67 2.18719 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D194 -0.87902 0.00005 0.00000 0.00198 0.00198 -0.87705 D195 -1.82044 0.00013 0.00000 -0.00045 -0.00044 -1.82088 D196 2.77641 -0.00016 0.00000 -0.00227 -0.00226 2.77415 D197 -2.93870 -0.00010 0.00000 -0.00074 -0.00074 -2.93944 D198 2.40307 -0.00003 0.00000 -0.00316 -0.00316 2.39991 Item Value Threshold Converged? Maximum Force 0.002178 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.021484 0.001800 NO RMS Displacement 0.003355 0.001200 NO Predicted change in Energy=-1.210504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390483 0.686914 -1.146052 2 1 0 0.097023 1.313540 -1.954138 3 6 0 0.389161 -0.689722 -1.144129 4 1 0 0.097416 -1.316508 -1.952741 5 6 0 1.441510 1.144964 -0.208893 6 6 0 1.441879 -1.146454 -0.207174 7 8 0 1.968859 -0.000297 0.390481 8 8 0 1.825723 -2.240520 0.066838 9 8 0 1.824661 2.239475 0.064566 10 6 0 -1.378023 1.364782 0.110041 11 1 0 -1.254362 2.425602 -0.000529 12 6 0 -2.307151 0.697552 -0.649112 13 1 0 -2.885687 1.225067 -1.382836 14 6 0 -2.305810 -0.697219 -0.649458 15 1 0 -2.884058 -1.225535 -1.382799 16 6 0 -1.372477 -1.362518 0.107158 17 1 0 -1.249818 -2.423601 -0.001394 18 6 0 -0.950933 0.780564 1.445091 19 6 0 -0.948714 -0.778885 1.443843 20 1 0 -1.684309 1.123657 2.166973 21 1 0 -0.001173 1.178448 1.766961 22 1 0 -1.682336 -1.125854 2.163632 23 1 0 0.001520 -1.174860 1.766499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063853 0.000000 3 C 1.376637 2.180485 0.000000 4 H 2.179527 2.630049 1.063875 0.000000 5 C 1.480788 2.209512 2.312612 3.302490 0.000000 6 C 2.312610 3.303346 1.481454 2.209865 2.291419 7 O 2.307480 3.275237 2.307766 3.274966 1.396054 8 O 3.478632 4.438929 2.436212 2.814168 3.418354 9 O 2.435756 2.813761 3.478764 4.438234 1.191444 10 C 2.272640 2.537563 2.986113 3.690706 2.846016 11 H 2.653446 2.622883 3.703273 4.431910 2.991852 12 C 2.743045 2.804031 3.072404 3.396738 3.800846 13 H 3.328508 3.038219 3.801055 3.960214 4.484327 14 C 3.071225 3.393957 2.740004 2.803134 4.198826 15 H 3.799491 3.957294 3.325360 3.036823 5.070292 16 C 2.979720 3.683702 2.263127 2.530985 3.782311 17 H 3.698125 4.426444 2.645455 2.616954 4.474478 18 C 2.919279 3.596809 3.265218 4.128197 2.931251 19 C 3.263368 4.125298 2.914697 3.594469 3.485097 20 H 3.933400 4.493635 4.307089 5.108913 3.926313 21 H 2.980041 3.724845 3.480928 4.480034 2.446723 22 H 4.305428 5.106152 3.927161 4.488696 4.532538 23 H 3.478569 4.477096 2.976135 3.723172 3.370063 6 7 8 9 10 6 C 0.000000 7 O 1.395914 0.000000 8 O 1.191385 2.268002 0.000000 9 O 3.418316 2.267949 4.479996 0.000000 10 C 3.789299 3.625425 4.823283 3.320292 0.000000 11 H 4.480180 4.053028 5.591436 3.085330 1.073712 12 C 4.201297 4.455560 5.121084 4.467520 1.372876 13 H 5.072881 5.311571 6.025714 5.031040 2.126323 14 C 3.800342 4.454208 4.468156 5.118085 2.385262 15 H 4.483534 5.310041 5.031270 6.022723 3.347604 16 C 2.840086 3.619454 3.316775 4.816416 2.727307 17 H 2.986416 4.047944 3.081740 5.585790 3.792189 18 C 3.488399 3.201114 4.328550 3.426104 1.518576 19 C 2.928464 3.198125 3.424911 4.324871 2.560985 20 H 4.534648 4.214835 5.296091 4.240051 2.093542 21 H 3.374134 2.676782 4.232884 2.712489 2.162364 22 H 3.921972 4.212145 4.236213 5.294388 3.242392 23 H 2.443528 2.672723 2.711493 4.228250 3.331182 11 12 13 14 15 11 H 0.000000 12 C 2.124896 0.000000 13 H 2.452198 1.072999 0.000000 14 C 3.358372 1.394771 2.137588 0.000000 15 H 4.230530 2.137611 2.450602 1.072976 0.000000 16 C 3.791491 2.385256 3.347458 1.373390 2.126878 17 H 4.849205 3.358435 4.230511 2.124971 2.452423 18 C 2.210891 2.496378 3.455144 2.899426 3.969681 19 C 3.528225 2.899255 3.969610 2.496055 3.454701 20 H 2.564758 2.915447 3.748964 3.410885 4.422553 21 H 2.499980 3.374345 4.271277 3.829955 4.900117 22 H 4.180861 3.409799 4.421799 2.913061 3.745829 23 H 4.202732 3.830282 4.900399 3.374724 4.271674 16 17 18 19 20 16 C 0.000000 17 H 1.073650 0.000000 18 C 2.561360 3.528218 0.000000 19 C 1.518858 2.210082 1.559452 0.000000 20 H 3.243631 4.180147 1.084743 2.164182 0.000000 21 H 3.330455 4.202493 1.078868 2.198498 1.730884 22 H 2.093110 2.560968 2.164644 1.084751 2.249514 23 H 2.162521 2.500129 2.198670 1.078817 2.878467 21 22 23 21 H 0.000000 22 H 2.879837 0.000000 23 H 2.353309 1.730747 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 0.396092 0.687713 -1.143759 2 1 0 0.105581 1.313525 -1.953540 3 6 0 0.397889 -0.688921 -1.141579 4 1 0 0.111947 -1.316515 -1.951637 5 6 0 1.440992 1.148320 -0.201019 6 6 0 1.446561 -1.143090 -0.198858 7 8 0 1.967695 0.004370 0.401418 8 8 0 1.831404 -2.236231 0.077435 9 8 0 1.820168 2.243750 0.074298 10 6 0 -1.380718 1.361782 0.102624 11 1 0 -1.258873 2.422861 -0.007480 12 6 0 -2.304208 0.692304 -0.661414 13 1 0 -2.879965 1.218370 -1.398356 14 6 0 -2.299693 -0.702460 -0.661486 15 1 0 -2.872765 -1.232222 -1.397840 16 6 0 -1.368955 -1.365499 0.100293 17 1 0 -1.243298 -2.426319 -0.007390 18 6 0 -0.959525 0.778777 1.440075 19 6 0 -0.953754 -0.780664 1.439139 20 1 0 -1.697572 1.120330 2.157916 21 1 0 -0.012427 1.178877 1.766999 22 1 0 -1.690467 -1.129171 2.155016 23 1 0 -0.004381 -1.174418 1.767003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2009700 0.8950587 0.6831446 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.9588229098 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.603356375 A.U. after 13 cycles Convg = 0.8846D-08 -V/T = 2.0020 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 -0.001031617 -0.001745881 0.000524677 2 1 -0.001173217 0.000419715 0.000872552 3 6 -0.001037752 0.001959826 0.000216881 4 1 -0.001125636 -0.000524356 0.000868243 5 6 -0.000048869 -0.000196536 0.000064645 6 6 0.000005445 0.000356276 0.000138982 7 8 0.000137668 -0.000129168 0.000671519 8 8 -0.000214225 0.000568671 0.000210896 9 8 -0.000162863 -0.000550164 0.000253145 10 6 0.000340945 -0.001330329 -0.002248655 11 1 0.000041925 0.000121116 -0.000193060 12 6 0.000124239 0.001658318 0.001486704 13 1 0.001015722 0.000131955 -0.000760872 14 6 0.000410927 -0.001709112 0.001454137 15 1 0.001023904 -0.000138991 -0.000776097 16 6 -0.000269273 0.001225298 -0.001933876 17 1 0.000143975 -0.000190911 -0.000326678 18 6 0.000534454 -0.000575733 -0.000029569 19 6 0.000497099 0.000473558 -0.000096084 20 1 0.000029123 -0.000025578 0.000120464 21 1 0.000346143 0.000211598 -0.000356702 22 1 0.000046625 0.000136993 0.000143896 23 1 0.000365258 -0.000146566 -0.000305144 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248655 RMS 0.000790299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001183324 RMS 0.000195109 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 --- -0.02118 0.00372 0.01082 0.01412 0.01762 Eigenvalues --- 0.01856 0.02133 0.02141 0.02485 0.02677 Eigenvalues --- 0.02949 0.03000 0.03050 0.03081 0.03269 Eigenvalues --- 0.03297 0.03427 0.03616 0.03637 0.03913 Eigenvalues --- 0.04006 0.04143 0.04450 0.04954 0.05293 Eigenvalues --- 0.05480 0.06000 0.06738 0.06866 0.07381 Eigenvalues --- 0.07519 0.07888 0.07952 0.08389 0.09230 Eigenvalues --- 0.09577 0.11203 0.12934 0.13176 0.13494 Eigenvalues --- 0.14969 0.17108 0.17363 0.20039 0.25064 Eigenvalues --- 0.25218 0.27449 0.28366 0.28683 0.29358 Eigenvalues --- 0.29954 0.30493 0.30725 0.33590 0.35446 Eigenvalues --- 0.35447 0.36502 0.36868 0.36868 0.37774 Eigenvalues --- 0.45747 0.90339 0.90401 Eigenvectors required to have negative eigenvalues: R12 R4 R13 R5 R22 1 0.34599 0.30553 0.23266 0.20074 0.17922 R15 R18 D6 D2 R7 1 0.16232 0.15716 -0.14302 0.14080 0.12996 RFO step: Lambda0=2.365958858D-07 Lambda=-3.46096050D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00597328 RMS(Int)= 0.00003978 Iteration 2 RMS(Cart)= 0.00002867 RMS(Int)= 0.00002023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01039 0.00016 0.00000 -0.00084 -0.00081 2.00959 R2 2.60147 -0.00118 0.00000 -0.00376 -0.00376 2.59771 R3 2.79828 0.00033 0.00000 0.00072 0.00075 2.79903 R4 4.29467 -0.00043 0.00000 -0.00746 -0.00749 4.28718 R5 5.01429 -0.00023 0.00000 -0.00156 -0.00159 5.01270 R6 5.18360 -0.00057 0.00000 -0.01717 -0.01721 5.16639 R7 4.79530 -0.00063 0.00000 -0.04178 -0.04179 4.75351 R8 5.29885 -0.00063 0.00000 -0.05278 -0.05271 5.24614 R9 2.01043 0.00019 0.00000 -0.00074 -0.00073 2.00970 R10 2.79954 0.00035 0.00000 0.00391 0.00392 2.80346 R11 5.17786 -0.00059 0.00000 -0.03046 -0.03048 5.14737 R12 4.27669 -0.00034 0.00000 -0.03624 -0.03624 4.24045 R13 4.99918 -0.00018 0.00000 -0.02869 -0.02867 4.97051 R14 5.29716 -0.00065 0.00000 -0.05861 -0.05860 5.23856 R15 4.78287 -0.00056 0.00000 -0.06210 -0.06208 4.72078 R16 2.63816 -0.00042 0.00000 -0.00082 -0.00084 2.63732 R17 2.25150 -0.00026 0.00000 -0.00097 -0.00096 2.25055 R18 5.37819 0.00002 0.00000 -0.00337 -0.00339 5.37480 R19 4.62364 -0.00025 0.00000 -0.02120 -0.02119 4.60244 R20 2.63790 -0.00051 0.00000 -0.00182 -0.00183 2.63606 R21 2.25139 -0.00028 0.00000 -0.00138 -0.00138 2.25001 R22 5.36699 0.00009 0.00000 -0.02110 -0.02109 5.34589 R23 4.61760 -0.00024 0.00000 -0.02618 -0.02617 4.59143 R24 5.05838 -0.00031 0.00000 -0.01730 -0.01728 5.04110 R25 5.05071 -0.00031 0.00000 -0.02278 -0.02278 5.02793 R26 5.12398 -0.00036 0.00000 -0.02134 -0.02134 5.10264 R27 5.12586 -0.00034 0.00000 -0.02345 -0.02346 5.10240 R28 2.02902 0.00016 0.00000 0.00063 0.00065 2.02967 R29 2.59436 -0.00086 0.00000 -0.00141 -0.00143 2.59293 R30 2.86969 0.00031 0.00000 0.00052 0.00054 2.87023 R31 2.02767 0.00004 0.00000 0.00017 0.00017 2.02784 R32 2.63574 0.00078 0.00000 0.00093 0.00096 2.63669 R33 2.02763 0.00005 0.00000 0.00016 0.00016 2.02779 R34 2.59533 -0.00097 0.00000 -0.00056 -0.00059 2.59474 R35 2.02891 0.00020 0.00000 0.00063 0.00061 2.02952 R36 2.87023 0.00036 0.00000 0.00219 0.00216 2.87239 R37 2.94694 -0.00061 0.00000 -0.00503 -0.00505 2.94189 R38 2.04987 0.00005 0.00000 0.00062 0.00062 2.05049 R39 2.03876 -0.00006 0.00000 0.00067 0.00066 2.03943 R40 2.04988 0.00002 0.00000 0.00021 0.00021 2.05009 R41 2.03867 -0.00006 0.00000 0.00046 0.00045 2.03912 A1 2.20162 0.00016 0.00000 0.00701 0.00688 2.20850 A2 2.08784 -0.00012 0.00000 0.00359 0.00349 2.09133 A3 1.33972 -0.00023 0.00000 -0.01747 -0.01742 1.32229 A4 1.88507 -0.00003 0.00000 -0.00024 -0.00025 1.88482 A5 1.87209 0.00008 0.00000 -0.00116 -0.00116 1.87093 A6 2.28373 0.00013 0.00000 -0.00106 -0.00106 2.28267 A7 1.57348 0.00017 0.00000 -0.00130 -0.00129 1.57219 A8 1.53486 0.00006 0.00000 0.00042 0.00042 1.53528 A9 2.19219 -0.00004 0.00000 0.00313 0.00312 2.19532 A10 0.80878 -0.00009 0.00000 0.00160 0.00160 0.81038 A11 2.19982 0.00021 0.00000 0.00574 0.00570 2.20552 A12 1.88441 -0.00007 0.00000 -0.00200 -0.00201 1.88241 A13 1.57473 0.00021 0.00000 0.00223 0.00223 1.57696 A14 1.87424 0.00009 0.00000 0.00395 0.00396 1.87820 A15 2.28712 0.00015 0.00000 0.00645 0.00647 2.29359 A16 2.08741 -0.00014 0.00000 0.00140 0.00139 2.08880 A17 1.34106 -0.00027 0.00000 -0.01659 -0.01656 1.32450 A18 2.19431 -0.00007 0.00000 0.00669 0.00670 2.20101 A19 1.53577 0.00006 0.00000 0.00179 0.00177 1.53754 A20 0.81049 -0.00011 0.00000 0.00480 0.00482 0.81532 A21 1.86092 0.00019 0.00000 0.00308 0.00310 1.86401 A22 2.28852 0.00007 0.00000 0.00028 0.00027 2.28879 A23 1.66775 -0.00005 0.00000 0.00068 0.00068 1.66844 A24 2.13364 -0.00026 0.00000 -0.00338 -0.00338 2.13026 A25 1.97086 0.00017 0.00000 0.00215 0.00215 1.97301 A26 1.79458 0.00010 0.00000 0.00043 0.00043 1.79501 A27 0.82887 0.00010 0.00000 0.00181 0.00181 0.83069 A28 1.86075 0.00022 0.00000 0.00286 0.00287 1.86361 A29 2.28832 0.00004 0.00000 -0.00031 -0.00030 2.28802 A30 1.66650 -0.00003 0.00000 -0.00155 -0.00153 1.66497 A31 2.13401 -0.00026 0.00000 -0.00255 -0.00256 2.13145 A32 1.97053 0.00021 0.00000 0.00255 0.00255 1.97308 A33 1.79666 0.00007 0.00000 0.00392 0.00393 1.80059 A34 0.83065 0.00011 0.00000 0.00441 0.00442 0.83507 A35 1.92533 -0.00032 0.00000 -0.00406 -0.00406 1.92127 A36 1.87916 -0.00014 0.00000 0.00057 0.00057 1.87973 A37 1.87957 -0.00014 0.00000 0.00089 0.00089 1.88047 A38 0.91100 -0.00011 0.00000 0.00534 0.00536 0.91636 A39 1.72369 -0.00010 0.00000 -0.00636 -0.00634 1.71735 A40 0.83848 0.00010 0.00000 0.00390 0.00388 0.84236 A41 1.43966 -0.00006 0.00000 0.00094 0.00095 1.44060 A42 2.14586 -0.00002 0.00000 -0.00239 -0.00241 2.14345 A43 1.52145 0.00001 0.00000 0.00154 0.00154 1.52298 A44 2.17849 0.00021 0.00000 -0.00391 -0.00391 2.17458 A45 1.35940 -0.00017 0.00000 -0.00664 -0.00664 1.35276 A46 2.09575 -0.00009 0.00000 0.00026 0.00025 2.09600 A47 2.02443 -0.00009 0.00000 -0.00201 -0.00201 2.02242 A48 2.08231 0.00014 0.00000 0.00524 0.00522 2.08753 A49 1.99136 -0.00021 0.00000 -0.00992 -0.00995 1.98141 A50 1.56593 -0.00019 0.00000 -0.00376 -0.00377 1.56215 A51 1.60684 -0.00028 0.00000 -0.01240 -0.01236 1.59449 A52 1.79132 -0.00009 0.00000 -0.00001 -0.00001 1.79131 A53 2.09912 -0.00007 0.00000 0.00083 0.00083 2.09995 A54 2.07773 -0.00014 0.00000 -0.00090 -0.00092 2.07681 A55 2.08515 0.00013 0.00000 -0.00265 -0.00272 2.08243 A56 1.56905 -0.00020 0.00000 0.00283 0.00283 1.57188 A57 1.99108 -0.00021 0.00000 -0.01151 -0.01151 1.97957 A58 1.79453 -0.00008 0.00000 0.00768 0.00771 1.80224 A59 1.60629 -0.00029 0.00000 -0.01466 -0.01461 1.59168 A60 2.08522 0.00012 0.00000 -0.00240 -0.00243 2.08279 A61 2.07709 -0.00013 0.00000 -0.00142 -0.00141 2.07567 A62 2.09931 -0.00007 0.00000 0.00091 0.00083 2.10014 A63 1.72660 -0.00013 0.00000 -0.00081 -0.00080 1.72580 A64 0.84068 0.00009 0.00000 0.00731 0.00734 0.84802 A65 1.43975 -0.00010 0.00000 -0.00141 -0.00143 1.43833 A66 2.14986 -0.00005 0.00000 0.00489 0.00492 2.15478 A67 2.18413 0.00018 0.00000 0.00368 0.00367 2.18781 A68 1.52156 0.00000 0.00000 0.00043 0.00042 1.52199 A69 1.36096 -0.00019 0.00000 -0.00327 -0.00327 1.35768 A70 2.09519 -0.00010 0.00000 -0.00084 -0.00085 2.09434 A71 2.08093 0.00016 0.00000 0.00285 0.00285 2.08379 A72 2.02291 -0.00006 0.00000 -0.00293 -0.00293 2.01998 A73 1.96537 -0.00007 0.00000 -0.00029 -0.00028 1.96508 A74 1.84755 0.00002 0.00000 0.00220 0.00220 1.84975 A75 1.94764 0.00012 0.00000 0.00013 0.00012 1.94777 A76 1.89419 0.00002 0.00000 -0.00220 -0.00220 1.89199 A77 1.94742 -0.00001 0.00000 0.00370 0.00368 1.95110 A78 1.85458 -0.00008 0.00000 -0.00399 -0.00397 1.85061 A79 1.96553 -0.00006 0.00000 -0.00021 -0.00021 1.96532 A80 1.84665 0.00003 0.00000 0.00145 0.00145 1.84810 A81 1.94757 0.00015 0.00000 -0.00043 -0.00043 1.94714 A82 1.89480 0.00001 0.00000 -0.00091 -0.00091 1.89389 A83 1.94772 -0.00005 0.00000 0.00223 0.00224 1.94995 A84 1.85442 -0.00007 0.00000 -0.00236 -0.00236 1.85206 A85 1.84742 -0.00004 0.00000 -0.00086 -0.00088 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-1.44734 D194 -0.87705 -0.00006 0.00000 0.00153 0.00154 -0.87551 D195 -1.82088 0.00009 0.00000 -0.00094 -0.00093 -1.82181 D196 2.77415 0.00009 0.00000 0.00063 0.00062 2.77477 D197 -2.93944 0.00000 0.00000 0.00285 0.00286 -2.93659 D198 2.39991 0.00015 0.00000 0.00038 0.00038 2.40029 Item Value Threshold Converged? Maximum Force 0.001183 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.042500 0.001800 NO RMS Displacement 0.005973 0.001200 NO Predicted change in Energy=-1.784768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383636 0.684034 -1.142590 2 1 0 0.074601 1.315374 -1.940577 3 6 0 0.378974 -0.690597 -1.137716 4 1 0 0.074926 -1.323009 -1.936850 5 6 0 1.437017 1.141297 -0.207066 6 6 0 1.436823 -1.145712 -0.202473 7 8 0 1.965593 -0.001453 0.394974 8 8 0 1.823251 -2.238428 0.070108 9 8 0 1.821951 2.234861 0.065470 10 6 0 -1.380521 1.365192 0.110674 11 1 0 -1.256641 2.426507 0.001783 12 6 0 -2.305935 0.698699 -0.652289 13 1 0 -2.874063 1.223699 -1.396010 14 6 0 -2.301736 -0.696570 -0.654768 15 1 0 -2.868042 -1.222667 -1.399062 16 6 0 -1.367501 -1.359267 0.102452 17 1 0 -1.245343 -2.420969 -0.003790 18 6 0 -0.945093 0.780234 1.443027 19 6 0 -0.942101 -0.776541 1.440314 20 1 0 -1.674266 1.120123 2.171151 21 1 0 0.004337 1.182116 1.762061 22 1 0 -1.674220 -1.123654 2.161729 23 1 0 0.007737 -1.174677 1.762272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063427 0.000000 3 C 1.374648 2.182006 0.000000 4 H 2.180452 2.638386 1.063487 0.000000 5 C 1.481184 2.211682 2.311147 3.304580 0.000000 6 C 2.311059 3.306599 1.483527 2.212297 2.287014 7 O 2.310104 3.280957 2.311151 3.280021 1.395608 8 O 3.476192 4.441863 2.437326 2.814696 3.412996 9 O 2.435821 2.814767 3.476801 4.440700 1.190938 10 C 2.268678 2.515451 2.980028 3.679281 2.844224 11 H 2.652605 2.603764 3.700005 4.426086 2.991852 12 C 2.733936 2.776136 3.061784 3.377262 3.795235 13 H 3.311807 2.999930 3.783318 3.933798 4.472783 14 C 3.058637 3.368710 2.723872 2.772126 4.190044 15 H 3.778187 3.923524 3.300683 2.993383 5.053980 16 C 2.965078 3.661602 2.243949 2.498132 3.770138 17 H 3.686662 4.410630 2.630281 2.585604 4.463868 18 C 2.908641 3.574203 3.252189 4.109457 2.920210 19 C 3.249962 4.103683 2.898079 3.569063 3.471623 20 H 3.925050 4.472468 4.294543 5.089621 3.916178 21 H 2.971355 3.705701 3.472191 4.467950 2.435508 22 H 4.291973 5.082927 3.910176 4.460673 4.518959 23 H 3.469053 4.462725 2.963457 3.702704 3.359296 6 7 8 9 10 6 C 0.000000 7 O 1.394945 0.000000 8 O 1.190654 2.264919 0.000000 9 O 3.412974 2.265017 4.473292 0.000000 10 C 3.786836 3.625606 4.822021 3.318764 0.000000 11 H 4.478529 4.053687 5.590351 3.085209 1.074054 12 C 4.196716 4.453417 5.118472 4.462557 1.372122 13 H 5.061855 5.303856 6.016692 5.021047 2.126213 14 C 3.792509 4.449185 4.462991 5.110462 2.384409 15 H 4.468737 5.298486 5.019807 6.007943 3.345002 16 C 2.828925 3.610920 3.309814 4.805385 2.724502 17 H 2.976537 4.040196 3.074907 5.575827 3.790302 18 C 3.477134 3.190853 4.319833 3.416158 1.518861 19 C 2.914501 3.185621 3.414930 4.312623 2.558745 20 H 4.521833 4.202536 5.284588 4.230846 2.095689 21 H 3.366035 2.667636 4.227443 2.700076 2.162968 22 H 3.907496 4.198690 4.224915 5.281773 3.238432 23 H 2.429681 2.660669 2.700199 4.218466 3.332563 11 12 13 14 15 11 H 0.000000 12 C 2.124653 0.000000 13 H 2.452881 1.073087 0.000000 14 C 3.358109 1.395278 2.136453 0.000000 15 H 4.227937 2.136651 2.446375 1.073058 0.000000 16 C 3.788734 2.384432 3.344672 1.373078 2.127164 17 H 4.847493 3.358233 4.227837 2.124450 2.452725 18 C 2.210082 2.499777 3.460884 2.902099 3.973262 19 C 3.525312 2.900925 3.972175 2.498874 3.459817 20 H 2.566556 2.923768 3.764954 3.417589 4.433981 21 H 2.497430 3.376409 4.273210 3.832558 4.901657 22 H 4.176527 3.411558 4.428001 2.916990 3.756893 23 H 4.203154 3.833108 4.902216 3.377031 4.273926 16 17 18 19 20 16 C 0.000000 17 H 1.073975 0.000000 18 C 2.559889 3.525781 0.000000 19 C 1.520003 2.209420 1.556780 0.000000 20 H 3.243608 4.177760 1.085072 2.160445 0.000000 21 H 3.330896 4.202637 1.079218 2.199000 1.728845 22 H 2.095283 2.560554 2.161700 1.084862 2.243796 23 H 2.163413 2.498486 2.198063 1.079056 2.874443 21 22 23 21 H 0.000000 22 H 2.879907 0.000000 23 H 2.356795 1.729494 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 0.382204 0.685652 -1.143225 2 1 0 0.069947 1.314596 -1.941850 3 6 0 0.385339 -0.688979 -1.137260 4 1 0 0.085239 -1.323739 -1.936024 5 6 0 1.432558 1.149626 -0.207602 6 6 0 1.445337 -1.137343 -0.201190 7 8 0 1.967341 0.010372 0.395580 8 8 0 1.837838 -2.227632 0.072431 9 8 0 1.811160 2.245573 0.064234 10 6 0 -1.386346 1.357783 0.108720 11 1 0 -1.268441 2.419697 -0.000960 12 6 0 -2.307625 0.685445 -0.654119 13 1 0 -2.878391 1.206624 -1.398507 14 6 0 -2.295508 -0.709779 -0.655487 15 1 0 -2.858489 -1.239670 -1.399611 16 6 0 -1.357865 -1.366563 0.102671 17 1 0 -1.229638 -2.427639 -0.002673 18 6 0 -0.948199 0.776362 1.441730 19 6 0 -0.936372 -0.780373 1.440256 20 1 0 -1.679611 1.112685 2.169262 21 1 0 -0.001205 1.183877 1.760862 22 1 0 -1.666832 -1.131062 2.161624 23 1 0 0.015566 -1.172858 1.762949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2041888 0.8985939 0.6855938 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.0634292313 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.603543206 A.U. after 13 cycles Convg = 0.3632D-08 -V/T = 2.0019 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 -0.001134568 0.000841781 0.001511570 2 1 0.000160013 0.000068485 0.000119252 3 6 -0.000601282 -0.000544603 0.001094591 4 1 0.000240119 -0.000184690 0.000018653 5 6 0.000221082 0.000504170 -0.000362545 6 6 0.000228219 0.000092025 -0.000539718 7 8 -0.001040091 -0.000224309 -0.000728412 8 8 -0.000263998 -0.001083040 0.000217114 9 8 -0.000141942 0.000882710 0.000189692 10 6 0.001270023 -0.000614813 -0.001331868 11 1 0.000038090 -0.000113187 -0.000332726 12 6 -0.000064125 0.000218317 0.000950204 13 1 0.000555430 0.000429039 -0.000097553 14 6 0.000167728 -0.000252533 0.000994084 15 1 0.000557691 -0.000405676 -0.000138104 16 6 0.000105750 0.000389987 -0.000449150 17 1 0.000269859 -0.000004433 -0.000500225 18 6 -0.000528940 0.000644540 0.000721156 19 6 -0.000250718 -0.000783635 0.000170563 20 1 -0.000107556 0.000158879 -0.000227551 21 1 0.000208317 -0.000069040 -0.000722313 22 1 -0.000064881 0.000032304 -0.000082648 23 1 0.000175781 0.000017721 -0.000474068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001511570 RMS 0.000555669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000741296 RMS 0.000160722 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02452 0.00493 0.00824 0.01414 0.01759 Eigenvalues --- 0.01840 0.02135 0.02136 0.02476 0.02677 Eigenvalues --- 0.02940 0.02997 0.03046 0.03078 0.03260 Eigenvalues --- 0.03297 0.03427 0.03614 0.03647 0.03906 Eigenvalues --- 0.04006 0.04142 0.04457 0.04943 0.05270 Eigenvalues --- 0.05471 0.05989 0.06728 0.06877 0.07388 Eigenvalues --- 0.07526 0.07867 0.07959 0.08406 0.09237 Eigenvalues --- 0.09580 0.11228 0.12962 0.13187 0.13499 Eigenvalues --- 0.14947 0.17121 0.17342 0.20012 0.25079 Eigenvalues --- 0.25205 0.27420 0.28336 0.28659 0.29379 Eigenvalues --- 0.30023 0.30437 0.30713 0.33554 0.35446 Eigenvalues --- 0.35447 0.36449 0.36868 0.36868 0.37629 Eigenvalues --- 0.45724 0.90212 0.90348 Eigenvectors required to have negative eigenvalues: R12 R4 R13 R5 R15 1 0.35575 0.32005 0.23908 0.21126 0.18626 R22 R18 R7 D6 R11 1 0.17771 0.15909 0.15760 -0.13775 0.13693 RFO step: Lambda0=1.707756617D-05 Lambda=-8.64352935D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00267321 RMS(Int)= 0.00001283 Iteration 2 RMS(Cart)= 0.00000860 RMS(Int)= 0.00000873 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00959 -0.00003 0.00000 -0.00097 -0.00097 2.00861 R2 2.59771 0.00073 0.00000 -0.00108 -0.00109 2.59662 R3 2.79903 -0.00048 0.00000 -0.00008 -0.00008 2.79895 R4 4.28718 -0.00035 0.00000 -0.01476 -0.01476 4.27242 R5 5.01270 -0.00034 0.00000 -0.01456 -0.01456 4.99814 R6 5.16639 -0.00033 0.00000 -0.01033 -0.01033 5.15606 R7 4.75351 -0.00027 0.00000 -0.02460 -0.02460 4.72891 R8 5.24614 -0.00007 0.00000 -0.01996 -0.01996 5.22617 R9 2.00970 0.00001 0.00000 -0.00075 -0.00075 2.00895 R10 2.80346 -0.00055 0.00000 -0.00405 -0.00404 2.79942 R11 5.14737 -0.00030 0.00000 0.00228 0.00227 5.14964 R12 4.24045 -0.00013 0.00000 0.02096 0.02095 4.26140 R13 4.97051 -0.00020 0.00000 0.01353 0.01352 4.98403 R14 5.23856 -0.00003 0.00000 -0.01260 -0.01258 5.22598 R15 4.72078 -0.00009 0.00000 0.00287 0.00287 4.72365 R16 2.63732 0.00033 0.00000 0.00086 0.00086 2.63818 R17 2.25055 0.00058 0.00000 0.00035 0.00035 2.25089 R18 5.37480 -0.00038 0.00000 -0.01062 -0.01062 5.36418 R19 4.60244 -0.00016 0.00000 -0.01047 -0.01047 4.59197 R20 2.63606 0.00020 0.00000 0.00069 0.00068 2.63674 R21 2.25001 0.00074 0.00000 0.00098 0.00098 2.25099 R22 5.34589 -0.00031 0.00000 0.00925 0.00925 5.35514 R23 4.59143 -0.00012 0.00000 -0.00468 -0.00468 4.58675 R24 5.04110 0.00000 0.00000 -0.00636 -0.00636 5.03474 R25 5.02793 0.00001 0.00000 -0.00271 -0.00270 5.02524 R26 5.10264 0.00011 0.00000 -0.00953 -0.00953 5.09311 R27 5.10240 0.00012 0.00000 -0.00871 -0.00871 5.09370 R28 2.02967 0.00003 0.00000 -0.00036 -0.00036 2.02931 R29 2.59293 -0.00057 0.00000 -0.00304 -0.00304 2.58990 R30 2.87023 -0.00029 0.00000 -0.00024 -0.00026 2.86997 R31 2.02784 -0.00002 0.00000 -0.00008 -0.00008 2.02776 R32 2.63669 0.00058 0.00000 0.00320 0.00321 2.63991 R33 2.02779 0.00000 0.00000 0.00008 0.00008 2.02786 R34 2.59474 -0.00062 0.00000 -0.00497 -0.00495 2.58979 R35 2.02952 0.00010 0.00000 0.00041 0.00041 2.02993 R36 2.87239 -0.00033 0.00000 -0.00153 -0.00152 2.87087 R37 2.94189 0.00066 0.00000 0.00310 0.00310 2.94499 R38 2.05049 -0.00003 0.00000 -0.00012 -0.00012 2.05037 R39 2.03943 -0.00002 0.00000 0.00017 0.00017 2.03960 R40 2.05009 -0.00002 0.00000 0.00014 0.00014 2.05023 R41 2.03912 -0.00002 0.00000 0.00038 0.00038 2.03950 A1 2.20850 0.00001 0.00000 0.00043 0.00043 2.20893 A2 2.09133 -0.00017 0.00000 -0.00002 -0.00002 2.09131 A3 1.32229 -0.00001 0.00000 -0.00648 -0.00648 1.31581 A4 1.88482 0.00011 0.00000 0.00086 0.00085 1.88567 A5 1.87093 -0.00002 0.00000 0.00287 0.00286 1.87379 A6 2.28267 0.00002 0.00000 0.00408 0.00408 2.28675 A7 1.57219 -0.00002 0.00000 0.00175 0.00175 1.57393 A8 1.53528 0.00004 0.00000 0.00023 0.00023 1.53551 A9 2.19532 0.00000 0.00000 0.00136 0.00136 2.19667 A10 0.81038 -0.00003 0.00000 0.00135 0.00135 0.81173 A11 2.20552 0.00005 0.00000 0.00420 0.00416 2.20968 A12 1.88241 0.00011 0.00000 0.00245 0.00244 1.88485 A13 1.57696 -0.00001 0.00000 -0.00090 -0.00090 1.57606 A14 1.87820 -0.00003 0.00000 -0.00195 -0.00195 1.87625 A15 2.29359 0.00002 0.00000 -0.00284 -0.00284 2.29075 A16 2.08880 -0.00020 0.00000 0.00005 -0.00001 2.08879 A17 1.32450 -0.00005 0.00000 -0.00805 -0.00804 1.31645 A18 2.20101 -0.00004 0.00000 -0.00362 -0.00363 2.19738 A19 1.53754 0.00001 0.00000 -0.00243 -0.00243 1.53512 A20 0.81532 -0.00004 0.00000 -0.00195 -0.00196 0.81336 A21 1.86401 -0.00034 0.00000 -0.00374 -0.00374 1.86027 A22 2.28879 -0.00004 0.00000 0.00022 0.00022 2.28901 A23 1.66844 -0.00010 0.00000 -0.00110 -0.00111 1.66733 A24 2.13026 0.00038 0.00000 0.00352 0.00352 2.13378 A25 1.97301 -0.00022 0.00000 -0.00113 -0.00115 1.97186 A26 1.79501 -0.00007 0.00000 0.00078 0.00078 1.79579 A27 0.83069 -0.00006 0.00000 0.00102 0.00102 0.83171 A28 1.86361 -0.00028 0.00000 -0.00272 -0.00273 1.86089 A29 2.28802 -0.00013 0.00000 -0.00019 -0.00018 2.28784 A30 1.66497 -0.00005 0.00000 0.00253 0.00253 1.66750 A31 2.13145 0.00040 0.00000 0.00290 0.00290 2.13435 A32 1.97308 -0.00016 0.00000 -0.00021 -0.00021 1.97287 A33 1.80059 -0.00019 0.00000 -0.00473 -0.00472 1.79586 A34 0.83507 -0.00006 0.00000 -0.00118 -0.00118 0.83389 A35 1.92127 0.00038 0.00000 0.00341 0.00340 1.92468 A36 1.87973 0.00022 0.00000 0.00166 0.00166 1.88139 A37 1.88047 0.00019 0.00000 0.00103 0.00103 1.88150 A38 0.91636 0.00022 0.00000 0.00235 0.00235 0.91871 A39 1.71735 0.00005 0.00000 0.00167 0.00167 1.71902 A40 0.84236 -0.00008 0.00000 0.00256 0.00256 0.84492 A41 1.44060 -0.00005 0.00000 -0.00197 -0.00197 1.43863 A42 2.14345 0.00007 0.00000 0.00381 0.00382 2.14727 A43 1.52298 -0.00004 0.00000 -0.00108 -0.00108 1.52190 A44 2.17458 0.00007 0.00000 0.00306 0.00306 2.17764 A45 1.35276 0.00015 0.00000 0.00109 0.00109 1.35385 A46 2.09600 0.00006 0.00000 -0.00029 -0.00029 2.09571 A47 2.02242 0.00004 0.00000 -0.00007 -0.00007 2.02235 A48 2.08753 -0.00017 0.00000 -0.00095 -0.00095 2.08658 A49 1.98141 -0.00016 0.00000 -0.00708 -0.00708 1.97433 A50 1.56215 0.00003 0.00000 0.00306 0.00306 1.56521 A51 1.59449 -0.00017 0.00000 -0.00801 -0.00801 1.58648 A52 1.79131 0.00004 0.00000 0.00473 0.00473 1.79604 A53 2.09995 -0.00024 0.00000 -0.00294 -0.00296 2.09699 A54 2.07681 0.00007 0.00000 0.00050 0.00050 2.07731 A55 2.08243 0.00014 0.00000 0.00105 0.00105 2.08348 A56 1.57188 0.00000 0.00000 -0.00389 -0.00390 1.56798 A57 1.97957 -0.00017 0.00000 -0.00572 -0.00572 1.97385 A58 1.80224 0.00001 0.00000 -0.00289 -0.00290 1.79933 A59 1.59168 -0.00018 0.00000 -0.00593 -0.00592 1.58575 A60 2.08279 0.00010 0.00000 0.00019 0.00016 2.08296 A61 2.07567 0.00010 0.00000 0.00171 0.00172 2.07739 A62 2.10014 -0.00024 0.00000 -0.00266 -0.00264 2.09750 A63 1.72580 0.00001 0.00000 -0.00549 -0.00548 1.72032 A64 0.84802 -0.00012 0.00000 -0.00220 -0.00221 0.84581 A65 1.43833 -0.00011 0.00000 -0.00331 -0.00330 1.43503 A66 2.15478 0.00001 0.00000 -0.00581 -0.00582 2.14896 A67 2.18781 -0.00001 0.00000 -0.00755 -0.00755 2.18026 A68 1.52199 -0.00008 0.00000 -0.00256 -0.00256 1.51943 A69 1.35768 0.00011 0.00000 -0.00318 -0.00318 1.35451 A70 2.09434 0.00007 0.00000 0.00083 0.00077 2.09511 A71 2.08379 -0.00013 0.00000 0.00218 0.00214 2.08593 A72 2.01998 0.00006 0.00000 0.00352 0.00349 2.02347 A73 1.96508 0.00000 0.00000 0.00024 0.00023 1.96532 A74 1.84975 -0.00002 0.00000 -0.00251 -0.00251 1.84724 A75 1.94777 -0.00019 0.00000 -0.00281 -0.00281 1.94495 A76 1.89199 0.00003 0.00000 0.00263 0.00263 1.89462 A77 1.95110 0.00010 0.00000 0.00138 0.00139 1.95249 A78 1.85061 0.00009 0.00000 0.00111 0.00110 1.85171 A79 1.96532 -0.00001 0.00000 0.00050 0.00051 1.96582 A80 1.84810 0.00002 0.00000 0.00008 0.00008 1.84818 A81 1.94714 -0.00013 0.00000 -0.00014 -0.00014 1.94700 A82 1.89389 -0.00001 0.00000 -0.00103 -0.00103 1.89286 A83 1.94995 0.00008 0.00000 0.00037 0.00036 1.95031 A84 1.85206 0.00006 0.00000 0.00013 0.00014 1.85220 A85 1.84653 0.00009 0.00000 0.00209 0.00209 1.84862 A86 0.87116 0.00026 0.00000 0.00252 0.00252 0.87368 A87 1.90718 -0.00010 0.00000 -0.00021 -0.00021 1.90697 A88 2.15514 0.00014 0.00000 0.00263 0.00264 2.15778 A89 1.84634 0.00004 0.00000 0.00181 0.00181 1.84815 A90 0.87227 0.00027 0.00000 0.00221 0.00220 0.87447 A91 1.90891 -0.00010 0.00000 0.00060 0.00059 1.90950 A92 2.15342 0.00008 0.00000 0.00184 0.00184 2.15526 D1 0.01248 -0.00001 0.00000 -0.00692 -0.00693 0.00555 D2 2.66595 -0.00014 0.00000 0.00724 0.00725 2.67320 D3 -1.37626 -0.00015 0.00000 0.00359 0.00359 -1.37267 D4 -1.81520 -0.00003 0.00000 0.00430 0.00430 -1.81090 D5 -1.80662 0.00000 0.00000 0.00461 0.00461 -1.80201 D6 -2.65889 0.00016 0.00000 -0.00977 -0.00978 -2.66867 D7 -0.00542 0.00003 0.00000 0.00440 0.00440 -0.00102 D8 2.23556 0.00001 0.00000 0.00074 0.00074 2.23630 D9 1.79661 0.00014 0.00000 0.00146 0.00146 1.79807 D10 1.80520 0.00016 0.00000 0.00176 0.00176 1.80696 D11 1.82847 0.00002 0.00000 -0.01230 -0.01232 1.81615 D12 -1.80125 -0.00011 0.00000 0.00186 0.00187 -1.79938 D13 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-1.44346 D194 -0.87551 0.00013 0.00000 0.00480 0.00479 -0.87071 D195 -1.82181 -0.00013 0.00000 0.00190 0.00190 -1.81992 D196 2.77477 0.00001 0.00000 0.00484 0.00484 2.77961 D197 -2.93659 0.00006 0.00000 0.00575 0.00576 -2.93083 D198 2.40029 -0.00020 0.00000 0.00286 0.00286 2.40315 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.018424 0.001800 NO RMS Displacement 0.002675 0.001200 NO Predicted change in Energy=-3.496133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381999 0.686355 -1.139931 2 1 0 0.068016 1.319249 -1.934062 3 6 0 0.380605 -0.687715 -1.138886 4 1 0 0.069863 -1.321924 -1.933480 5 6 0 1.435659 1.144700 -0.205319 6 6 0 1.434742 -1.145701 -0.204247 7 8 0 1.963289 -0.000895 0.393190 8 8 0 1.817897 -2.240220 0.067985 9 8 0 1.819473 2.238764 0.067588 10 6 0 -1.377032 1.363677 0.108495 11 1 0 -1.253622 2.424828 -0.000651 12 6 0 -2.302503 0.698011 -0.652231 13 1 0 -2.864313 1.224019 -1.399965 14 6 0 -2.300761 -0.698966 -0.652902 15 1 0 -2.861911 -1.225192 -1.401059 16 6 0 -1.373538 -1.363127 0.106899 17 1 0 -1.248001 -2.424197 -0.003838 18 6 0 -0.943809 0.779778 1.441876 19 6 0 -0.941971 -0.778642 1.441100 20 1 0 -1.673899 1.123803 2.167040 21 1 0 0.005858 1.182773 1.759105 22 1 0 -1.671558 -1.123273 2.166370 23 1 0 0.008900 -1.177515 1.759750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.062913 0.000000 3 C 1.374071 2.181265 0.000000 4 H 2.181820 2.641174 1.063091 0.000000 5 C 1.481141 2.211214 2.311370 3.306989 0.000000 6 C 2.310888 3.306989 1.481387 2.210022 2.290401 7 O 2.307217 3.278863 2.307351 3.277739 1.396064 8 O 3.476450 4.442983 2.435697 2.811539 3.417380 9 O 2.436064 2.814198 3.477096 4.443412 1.191120 10 C 2.260867 2.502434 2.975475 3.670916 2.838602 11 H 2.644900 2.589808 3.695159 4.418777 2.985439 12 C 2.728468 2.765572 3.058780 3.368955 3.791189 13 H 3.300794 2.982094 3.775233 3.921206 4.463545 14 C 3.058352 3.365363 2.725075 2.765469 4.190498 15 H 3.774275 3.916982 3.297199 2.981296 5.051266 16 C 2.972687 3.665889 2.255034 2.499650 3.778658 17 H 3.690954 4.412602 2.637435 2.583658 4.469860 18 C 2.903828 3.565357 3.250837 4.103379 2.916896 19 C 3.249744 4.100358 2.900656 3.564654 3.473192 20 H 3.918435 4.459989 4.293219 5.082967 3.911249 21 H 2.965185 3.696210 3.469512 4.462376 2.429968 22 H 4.292258 5.079919 3.914819 4.458788 4.519226 23 H 3.467184 4.458876 2.963134 3.696555 3.360032 6 7 8 9 10 6 C 0.000000 7 O 1.395304 0.000000 8 O 1.191171 2.267481 0.000000 9 O 3.417092 2.267769 4.478984 0.000000 10 C 3.781647 3.619510 4.816356 3.314377 0.000000 11 H 4.474084 4.048180 5.585840 3.079479 1.073864 12 C 4.191296 4.447286 5.111713 4.459007 1.370515 13 H 5.052444 5.293540 6.006573 5.012113 2.122961 14 C 3.788779 4.445643 4.456286 5.111330 2.384848 15 H 4.460931 5.291577 5.008889 6.005936 3.344527 16 C 2.833817 3.615529 3.309994 4.813573 2.726807 17 H 2.978561 4.042574 3.072252 5.581909 3.791735 18 C 3.474866 3.187540 4.316825 3.413654 1.518725 19 C 2.913875 3.184893 3.411528 4.314725 2.560204 20 H 4.520763 4.200075 5.283495 4.225457 2.093628 21 H 3.364261 2.664270 4.226139 2.695469 2.160932 22 H 3.907612 4.197144 4.222213 5.281617 3.241376 23 H 2.427204 2.659240 2.695158 4.220492 3.332433 11 12 13 14 15 11 H 0.000000 12 C 2.122876 0.000000 13 H 2.448336 1.073044 0.000000 14 C 3.358575 1.396979 2.138590 0.000000 15 H 4.227337 2.138315 2.449212 1.073099 0.000000 16 C 3.791378 2.384858 3.344605 1.370457 2.123257 17 H 4.849029 3.358656 4.227425 2.122737 2.448376 18 C 2.209764 2.497603 3.458576 2.901052 3.972568 19 C 3.526754 2.900618 3.972116 2.497499 3.458821 20 H 2.562847 2.919714 3.761736 3.415775 4.434014 21 H 2.495142 3.373139 4.268409 3.831346 4.899901 22 H 4.178477 3.414627 4.432967 2.919628 3.762164 23 H 4.203552 3.831166 4.899646 3.374083 4.270192 16 17 18 19 20 16 C 0.000000 17 H 1.074194 0.000000 18 C 2.561030 3.528184 0.000000 19 C 1.519198 2.211188 1.558422 0.000000 20 H 3.243334 4.181197 1.085010 2.163794 0.000000 21 H 3.333785 4.205991 1.079308 2.201512 1.729587 22 H 2.094700 2.565465 2.162433 1.084935 2.247077 23 H 2.162753 2.498851 2.199931 1.079257 2.879889 21 22 23 21 H 0.000000 22 H 2.880527 0.000000 23 H 2.360290 1.729804 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 0.384882 0.686401 -1.140421 2 1 0 0.070862 1.318542 -1.935136 3 6 0 0.384883 -0.687669 -1.138628 4 1 0 0.075390 -1.322627 -1.933112 5 6 0 1.437365 1.146325 -0.205259 6 6 0 1.438773 -1.144075 -0.202937 7 8 0 1.965703 0.001592 0.394276 8 8 0 1.822831 -2.238055 0.070183 9 8 0 1.819860 2.240927 0.067342 10 6 0 -1.375785 1.362616 0.106296 11 1 0 -1.253369 2.423832 -0.003335 12 6 0 -2.300000 0.695596 -0.654769 13 1 0 -2.861775 1.220625 -1.403218 14 6 0 -2.296840 -0.701379 -0.654677 15 1 0 -2.856885 -1.228582 -1.402973 16 6 0 -1.369520 -1.364184 0.106192 17 1 0 -1.242822 -2.425186 -0.003871 18 6 0 -0.942984 0.779884 1.440325 19 6 0 -0.939563 -0.778534 1.440401 20 1 0 -1.673974 1.123562 2.164746 21 1 0 0.006031 1.184016 1.758056 22 1 0 -1.669351 -1.123510 2.165304 23 1 0 0.011470 -1.176267 1.759992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2026737 0.9004217 0.6859035 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2177156522 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603571143 A.U. after 12 cycles Convg = 0.9599D-08 -V/T = 2.0019 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 -0.000888375 -0.000098810 0.000357765 2 1 0.000315789 0.000155086 -0.000360096 3 6 -0.000506118 0.000087379 0.000286531 4 1 0.000159602 0.000034216 -0.000333697 5 6 0.000072556 -0.000672293 -0.000468611 6 6 0.000240646 0.000378909 -0.000573251 7 8 0.000389089 0.000167451 0.000494603 8 8 -0.000127830 0.000121611 0.000331712 9 8 -0.000115527 -0.000103446 0.000280505 10 6 0.000315073 -0.000516626 -0.000080752 11 1 0.000223268 0.000044377 -0.000379690 12 6 -0.000295637 -0.000129700 0.000252068 13 1 0.000198631 0.000107460 -0.000161338 14 6 -0.000623435 0.000317167 0.000147654 15 1 0.000265787 -0.000153151 -0.000126128 16 6 0.000614261 0.000267443 0.000085301 17 1 0.000164838 0.000184344 -0.000139906 18 6 -0.000238061 0.000530438 0.000347779 19 6 -0.000261060 -0.000228494 0.000737205 20 1 0.000004800 -0.000267995 0.000057984 21 1 0.000094124 -0.000420949 -0.000308510 22 1 -0.000001803 0.000042808 -0.000019637 23 1 -0.000000615 0.000152775 -0.000427491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888375 RMS 0.000322988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000407051 RMS 0.000072569 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 --- -0.02551 0.00371 0.00782 0.01416 0.01760 Eigenvalues --- 0.01819 0.02135 0.02143 0.02476 0.02717 Eigenvalues --- 0.02940 0.03001 0.03054 0.03079 0.03256 Eigenvalues --- 0.03300 0.03427 0.03620 0.03653 0.03889 Eigenvalues --- 0.04012 0.04148 0.04447 0.04942 0.05268 Eigenvalues --- 0.05509 0.06001 0.06733 0.06894 0.07396 Eigenvalues --- 0.07530 0.07827 0.07968 0.08427 0.09194 Eigenvalues --- 0.09585 0.11231 0.13047 0.13188 0.13488 Eigenvalues --- 0.14969 0.17131 0.17339 0.20011 0.25075 Eigenvalues --- 0.25211 0.27415 0.28363 0.28683 0.29395 Eigenvalues --- 0.30066 0.30464 0.30721 0.33557 0.35446 Eigenvalues --- 0.35447 0.36444 0.36868 0.36868 0.37621 Eigenvalues --- 0.45742 0.90212 0.90294 Eigenvectors required to have negative eigenvalues: R12 R4 R13 R5 R15 1 0.34486 0.33806 0.22808 0.22058 0.18905 R7 R22 R18 R11 D6 1 0.18327 0.17255 0.16941 0.13945 -0.13582 RFO step: Lambda0=2.134636198D-06 Lambda=-2.13235236D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118462 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00861 0.00014 0.00000 0.00019 0.00019 2.00880 R2 2.59662 -0.00041 0.00000 -0.00206 -0.00206 2.59456 R3 2.79895 0.00012 0.00000 0.00088 0.00088 2.79983 R4 4.27242 -0.00012 0.00000 -0.00592 -0.00591 4.26651 R5 4.99814 -0.00016 0.00000 -0.00998 -0.00998 4.98816 R6 5.15606 -0.00005 0.00000 -0.00274 -0.00274 5.15331 R7 4.72891 0.00004 0.00000 -0.00463 -0.00463 4.72429 R8 5.22617 0.00004 0.00000 -0.00204 -0.00204 5.22413 R9 2.00895 0.00007 0.00000 -0.00005 -0.00005 2.00890 R10 2.79942 0.00015 0.00000 -0.00046 -0.00046 2.79896 R11 5.14964 0.00001 0.00000 0.00369 0.00369 5.15334 R12 4.26140 -0.00009 0.00000 0.00995 0.00995 4.27135 R13 4.98403 -0.00018 0.00000 0.00451 0.00451 4.98854 R14 5.22598 0.00005 0.00000 -0.00080 -0.00080 5.22518 R15 4.72365 0.00007 0.00000 0.00609 0.00609 4.72974 R16 2.63818 -0.00024 0.00000 -0.00084 -0.00084 2.63734 R17 2.25089 -0.00003 0.00000 -0.00019 -0.00019 2.25070 R18 5.36418 0.00000 0.00000 -0.00391 -0.00391 5.36027 R19 4.59197 0.00001 0.00000 -0.00253 -0.00253 4.58944 R20 2.63674 -0.00020 0.00000 -0.00034 -0.00034 2.63640 R21 2.25099 -0.00003 0.00000 -0.00002 -0.00002 2.25097 R22 5.35514 -0.00002 0.00000 0.00536 0.00536 5.36049 R23 4.58675 0.00004 0.00000 0.00085 0.00085 4.58760 R24 5.03474 -0.00007 0.00000 -0.00497 -0.00497 5.02977 R25 5.02524 0.00000 0.00000 -0.00109 -0.00109 5.02415 R26 5.09311 -0.00007 0.00000 -0.00666 -0.00666 5.08645 R27 5.09370 -0.00007 0.00000 -0.00571 -0.00571 5.08799 R28 2.02931 0.00014 0.00000 0.00033 0.00033 2.02964 R29 2.58990 -0.00001 0.00000 -0.00029 -0.00029 2.58961 R30 2.86997 0.00018 0.00000 0.00114 0.00114 2.87111 R31 2.02776 0.00006 0.00000 0.00019 0.00019 2.02795 R32 2.63991 -0.00016 0.00000 0.00025 0.00025 2.64015 R33 2.02786 0.00002 0.00000 0.00010 0.00010 2.02796 R34 2.58979 0.00022 0.00000 -0.00029 -0.00029 2.58950 R35 2.02993 -0.00006 0.00000 -0.00035 -0.00034 2.02959 R36 2.87087 0.00003 0.00000 -0.00019 -0.00019 2.87068 R37 2.94499 -0.00021 0.00000 -0.00038 -0.00038 2.94461 R38 2.05037 -0.00005 0.00000 -0.00021 -0.00021 2.05016 R39 2.03960 -0.00012 0.00000 -0.00029 -0.00029 2.03931 R40 2.05023 -0.00003 0.00000 -0.00001 -0.00001 2.05022 R41 2.03950 -0.00013 0.00000 -0.00011 -0.00011 2.03939 A1 2.20893 0.00004 0.00000 0.00007 0.00007 2.20901 A2 2.09131 0.00004 0.00000 0.00041 0.00041 2.09172 A3 1.31581 -0.00001 0.00000 -0.00078 -0.00078 1.31504 A4 1.88567 -0.00011 0.00000 -0.00121 -0.00121 1.88446 A5 1.87379 0.00002 0.00000 0.00100 0.00100 1.87478 A6 2.28675 0.00007 0.00000 0.00212 0.00212 2.28887 A7 1.57393 0.00005 0.00000 0.00100 0.00100 1.57494 A8 1.53551 0.00004 0.00000 0.00053 0.00053 1.53604 A9 2.19667 0.00002 0.00000 0.00041 0.00041 2.19709 A10 0.81173 0.00002 0.00000 0.00075 0.00075 0.81249 A11 2.20968 -0.00006 0.00000 0.00032 0.00032 2.21000 A12 1.88485 -0.00002 0.00000 0.00028 0.00028 1.88513 A13 1.57606 0.00000 0.00000 -0.00055 -0.00055 1.57550 A14 1.87625 0.00002 0.00000 -0.00136 -0.00136 1.87488 A15 2.29075 0.00002 0.00000 -0.00167 -0.00167 2.28908 A16 2.08879 0.00005 0.00000 0.00148 0.00148 2.09027 A17 1.31645 0.00006 0.00000 -0.00116 -0.00116 1.31529 A18 2.19738 0.00003 0.00000 -0.00159 -0.00159 2.19579 A19 1.53512 0.00000 0.00000 -0.00084 -0.00084 1.53428 A20 0.81336 0.00003 0.00000 -0.00088 -0.00088 0.81248 A21 1.86027 0.00021 0.00000 0.00173 0.00173 1.86200 A22 2.28901 -0.00003 0.00000 -0.00001 -0.00001 2.28900 A23 1.66733 -0.00001 0.00000 0.00013 0.00013 1.66746 A24 2.13378 -0.00018 0.00000 -0.00177 -0.00177 2.13201 A25 1.97186 0.00012 0.00000 0.00024 0.00024 1.97210 A26 1.79579 -0.00001 0.00000 -0.00057 -0.00057 1.79522 A27 0.83171 0.00002 0.00000 0.00085 0.00085 0.83256 A28 1.86089 0.00013 0.00000 0.00136 0.00136 1.86225 A29 2.28784 0.00001 0.00000 0.00042 0.00042 2.28826 A30 1.66750 -0.00002 0.00000 0.00124 0.00124 1.66874 A31 2.13435 -0.00015 0.00000 -0.00184 -0.00185 2.13250 A32 1.97287 0.00006 0.00000 -0.00022 -0.00022 1.97265 A33 1.79586 -0.00001 0.00000 -0.00271 -0.00272 1.79315 A34 0.83389 -0.00002 0.00000 -0.00085 -0.00085 0.83304 A35 1.92468 -0.00021 0.00000 -0.00228 -0.00228 1.92240 A36 1.88139 -0.00011 0.00000 0.00008 0.00008 1.88147 A37 1.88150 -0.00011 0.00000 -0.00019 -0.00019 1.88131 A38 0.91871 -0.00010 0.00000 -0.00014 -0.00014 0.91857 A39 1.71902 0.00004 0.00000 0.00171 0.00171 1.72073 A40 0.84492 0.00005 0.00000 0.00106 0.00106 0.84598 A41 1.43863 -0.00011 0.00000 -0.00337 -0.00337 1.43526 A42 2.14727 0.00006 0.00000 0.00209 0.00209 2.14936 A43 1.52190 -0.00001 0.00000 -0.00176 -0.00176 1.52014 A44 2.17764 0.00005 0.00000 0.00172 0.00172 2.17936 A45 1.35385 -0.00001 0.00000 0.00062 0.00062 1.35446 A46 2.09571 -0.00009 0.00000 -0.00114 -0.00114 2.09458 A47 2.02235 0.00004 0.00000 0.00065 0.00065 2.02300 A48 2.08658 0.00005 0.00000 0.00042 0.00042 2.08699 A49 1.97433 -0.00007 0.00000 -0.00315 -0.00315 1.97118 A50 1.56521 -0.00003 0.00000 0.00145 0.00145 1.56666 A51 1.58648 -0.00009 0.00000 -0.00332 -0.00332 1.58316 A52 1.79604 0.00000 0.00000 0.00194 0.00194 1.79797 A53 2.09699 -0.00001 0.00000 0.00012 0.00012 2.09711 A54 2.07731 -0.00007 0.00000 -0.00081 -0.00081 2.07650 A55 2.08348 0.00007 0.00000 0.00002 0.00002 2.08350 A56 1.56798 -0.00002 0.00000 -0.00190 -0.00190 1.56608 A57 1.97385 -0.00008 0.00000 -0.00260 -0.00260 1.97125 A58 1.79933 -0.00003 0.00000 -0.00213 -0.00213 1.79721 A59 1.58575 -0.00009 0.00000 -0.00249 -0.00249 1.58326 A60 2.08296 0.00009 0.00000 0.00026 0.00026 2.08321 A61 2.07739 -0.00005 0.00000 -0.00022 -0.00022 2.07718 A62 2.09750 -0.00007 0.00000 -0.00051 -0.00051 2.09699 A63 1.72032 0.00008 0.00000 -0.00086 -0.00086 1.71946 A64 0.84581 0.00005 0.00000 -0.00072 -0.00072 0.84508 A65 1.43503 -0.00004 0.00000 -0.00186 -0.00186 1.43317 A66 2.14896 0.00009 0.00000 -0.00141 -0.00141 2.14755 A67 2.18026 0.00002 0.00000 -0.00274 -0.00274 2.17752 A68 1.51943 -0.00002 0.00000 -0.00169 -0.00170 1.51773 A69 1.35451 0.00003 0.00000 -0.00070 -0.00070 1.35381 A70 2.09511 -0.00005 0.00000 -0.00030 -0.00032 2.09480 A71 2.08593 0.00005 0.00000 0.00198 0.00198 2.08791 A72 2.02347 -0.00001 0.00000 0.00070 0.00069 2.02416 A73 1.96532 0.00000 0.00000 0.00001 0.00001 1.96533 A74 1.84724 0.00010 0.00000 0.00160 0.00160 1.84884 A75 1.94495 0.00001 0.00000 0.00017 0.00016 1.94512 A76 1.89462 -0.00005 0.00000 -0.00139 -0.00139 1.89323 A77 1.95249 -0.00009 0.00000 -0.00146 -0.00146 1.95102 A78 1.85171 0.00005 0.00000 0.00129 0.00129 1.85300 A79 1.96582 -0.00007 0.00000 -0.00090 -0.00090 1.96493 A80 1.84818 0.00006 0.00000 0.00093 0.00093 1.84911 A81 1.94700 -0.00002 0.00000 -0.00026 -0.00026 1.94673 A82 1.89286 0.00003 0.00000 -0.00002 -0.00002 1.89284 A83 1.95031 -0.00002 0.00000 -0.00001 -0.00001 1.95030 A84 1.85220 0.00003 0.00000 0.00040 0.00040 1.85260 A85 1.84862 0.00005 0.00000 0.00074 0.00074 1.84936 A86 0.87368 -0.00009 0.00000 0.00034 0.00033 0.87402 A87 1.90697 0.00014 0.00000 0.00191 0.00191 1.90888 A88 2.15778 0.00004 0.00000 0.00064 0.00064 2.15842 A89 1.84815 0.00006 0.00000 0.00118 0.00118 1.84933 A90 0.87447 -0.00007 0.00000 0.00019 0.00019 0.87466 A91 1.90950 0.00011 0.00000 0.00135 0.00135 1.91085 A92 2.15526 0.00007 0.00000 0.00168 0.00168 2.15694 D1 0.00555 -0.00005 0.00000 -0.00500 -0.00500 0.00055 D2 2.67320 -0.00010 0.00000 0.00004 0.00004 2.67324 D3 -1.37267 -0.00007 0.00000 -0.00184 -0.00184 -1.37451 D4 -1.81090 -0.00012 0.00000 -0.00186 -0.00186 -1.81276 D5 -1.80201 -0.00010 0.00000 -0.00180 -0.00180 -1.80381 D6 -2.66867 0.00003 0.00000 -0.00341 -0.00341 -2.67208 D7 -0.00102 -0.00002 0.00000 0.00163 0.00163 0.00061 D8 2.23630 0.00001 0.00000 -0.00025 -0.00025 2.23605 D9 1.79807 -0.00004 0.00000 -0.00027 -0.00027 1.79780 D10 1.80696 -0.00002 0.00000 -0.00021 -0.00022 1.80674 D11 1.81615 0.00005 0.00000 -0.00365 -0.00365 1.81251 D12 -1.79938 0.00000 0.00000 0.00139 0.00139 -1.79799 D13 0.43794 0.00003 0.00000 -0.00049 -0.00049 0.43745 D14 -0.00029 -0.00002 0.00000 -0.00051 -0.00050 -0.00080 D15 0.00860 0.00000 0.00000 -0.00045 -0.00045 0.00815 D16 1.80736 0.00005 0.00000 -0.00415 -0.00415 1.80321 D17 -1.80817 0.00000 0.00000 0.00089 0.00089 -1.80728 D18 0.42914 0.00002 0.00000 -0.00099 -0.00099 0.42816 D19 -0.00909 -0.00002 0.00000 -0.00101 -0.00101 -0.01009 D20 -0.00019 -0.00001 0.00000 -0.00095 -0.00095 -0.00115 D21 1.37863 0.00003 0.00000 -0.00396 -0.00396 1.37467 D22 -2.23690 -0.00002 0.00000 0.00108 0.00108 -2.23582 D23 0.00042 0.00000 0.00000 -0.00080 -0.00080 -0.00038 D24 -0.43781 -0.00004 0.00000 -0.00082 -0.00082 -0.43863 D25 -0.42892 -0.00003 0.00000 -0.00076 -0.00076 -0.42968 D26 -2.78304 0.00007 0.00000 -0.00037 -0.00038 -2.78341 D27 0.37521 0.00010 0.00000 0.00264 0.00264 0.37785 D28 2.01734 0.00005 0.00000 0.00054 0.00054 2.01788 D29 -0.07172 0.00000 0.00000 -0.00190 -0.00190 -0.07362 D30 3.08653 0.00003 0.00000 0.00111 0.00111 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1.04206 -0.00008 0.00000 -0.00260 -0.00260 1.03946 D123 -1.27131 0.00000 0.00000 -0.00149 -0.00149 -1.27280 D124 2.94452 0.00001 0.00000 -0.00081 -0.00081 2.94371 D125 0.93919 -0.00011 0.00000 -0.00332 -0.00332 0.93587 D126 -1.57564 0.00005 0.00000 -0.00060 -0.00060 -1.57625 D127 2.64019 0.00006 0.00000 0.00008 0.00008 2.64027 D128 0.63486 -0.00006 0.00000 -0.00243 -0.00243 0.63242 D129 -2.98319 0.00009 0.00000 0.00130 0.00130 -2.98189 D130 1.23265 0.00009 0.00000 0.00198 0.00198 1.23462 D131 -0.77269 -0.00003 0.00000 -0.00053 -0.00053 -0.77322 D132 0.57313 0.00011 0.00000 0.00176 0.00176 0.57488 D133 -1.49422 0.00011 0.00000 0.00244 0.00244 -1.49179 D134 2.78362 -0.00001 0.00000 -0.00007 -0.00007 2.78355 D135 0.00041 0.00000 0.00000 -0.00079 -0.00079 -0.00037 D136 -0.31561 -0.00002 0.00000 -0.00077 -0.00077 -0.31638 D137 -2.03534 0.00009 0.00000 0.00339 0.00339 -2.03194 D138 0.86684 -0.00003 0.00000 0.00116 0.00116 0.86800 D139 0.31637 0.00002 0.00000 -0.00082 -0.00082 0.31555 D140 0.00035 0.00000 0.00000 -0.00080 -0.00080 -0.00045 D141 -1.71938 0.00010 0.00000 0.00336 0.00336 -1.71602 D142 1.18279 -0.00001 0.00000 0.00113 0.00113 1.18392 D143 -0.86666 0.00002 0.00000 -0.00053 -0.00052 -0.86718 D144 -1.18268 0.00001 0.00000 -0.00051 -0.00051 -1.18319 D145 -2.90241 0.00011 0.00000 0.00366 0.00366 -2.89875 D146 -0.00023 -0.00001 0.00000 0.00142 0.00142 0.00119 D147 2.03514 -0.00007 0.00000 -0.00359 -0.00359 2.03155 D148 1.71912 -0.00009 0.00000 -0.00358 -0.00358 1.71554 D149 -0.00061 0.00001 0.00000 0.00059 0.00059 -0.00002 D150 2.90156 -0.00010 0.00000 -0.00165 -0.00165 2.89992 D151 -1.05572 0.00002 0.00000 -0.00041 -0.00040 -1.05612 D152 -2.96430 0.00008 0.00000 0.00476 0.00475 -2.95954 D153 0.60967 0.00011 0.00000 -0.00161 -0.00161 0.60806 D154 1.84441 -0.00007 0.00000 -0.00255 -0.00255 1.84187 D155 -0.06416 -0.00001 0.00000 0.00261 0.00261 -0.06155 D156 -2.77338 0.00001 0.00000 -0.00375 -0.00375 -2.77713 D157 1.17052 -0.00004 0.00000 -0.00049 -0.00049 1.17003 D158 -3.04658 -0.00001 0.00000 -0.00042 -0.00042 -3.04700 D159 -1.03911 0.00005 0.00000 0.00045 0.00045 -1.03866 D160 1.27448 -0.00003 0.00000 -0.00092 -0.00092 1.27357 D161 -2.94262 0.00000 0.00000 -0.00085 -0.00085 -2.94347 D162 -0.93515 0.00006 0.00000 0.00002 0.00002 -0.93513 D163 1.57866 -0.00004 0.00000 -0.00117 -0.00117 1.57749 D164 -2.63845 -0.00001 0.00000 -0.00110 -0.00110 -2.63955 D165 -0.63098 0.00005 0.00000 -0.00023 -0.00023 -0.63121 D166 -0.57342 -0.00008 0.00000 0.00215 0.00215 -0.57127 D167 1.49267 -0.00005 0.00000 0.00221 0.00222 1.49488 D168 -2.78305 0.00002 0.00000 0.00309 0.00309 -2.77996 D169 2.98337 -0.00004 0.00000 -0.00371 -0.00371 2.97966 D170 -1.23373 -0.00001 0.00000 -0.00364 -0.00364 -1.23737 D171 0.77373 0.00005 0.00000 -0.00276 -0.00276 0.77097 D172 0.00024 0.00000 0.00000 -0.00215 -0.00215 -0.00191 D173 -2.03945 -0.00005 0.00000 -0.00276 -0.00276 -2.04221 D174 2.20810 -0.00010 0.00000 -0.00323 -0.00323 2.20487 D175 2.03960 0.00009 0.00000 -0.00106 -0.00106 2.03853 D176 -0.00010 0.00004 0.00000 -0.00167 -0.00167 -0.00177 D177 -2.03573 -0.00001 0.00000 -0.00214 -0.00214 -2.03787 D178 -2.20622 0.00006 0.00000 -0.00119 -0.00119 -2.20741 D179 2.03727 0.00002 0.00000 -0.00180 -0.00179 2.03548 D180 0.00164 -0.00003 0.00000 -0.00227 -0.00227 -0.00063 D181 -0.78036 0.00007 0.00000 0.00310 0.00310 -0.77725 D182 -1.35251 0.00011 0.00000 0.00262 0.00262 -1.34988 D183 -0.40579 0.00009 0.00000 0.00408 0.00408 -0.40171 D184 1.43714 0.00000 0.00000 0.00208 0.00208 1.43922 D185 0.86499 0.00004 0.00000 0.00160 0.00161 0.86660 D186 1.81171 0.00002 0.00000 0.00306 0.00306 1.81477 D187 -2.78293 -0.00007 0.00000 0.00040 0.00040 -2.78253 D188 2.92811 -0.00003 0.00000 -0.00008 -0.00008 2.92803 D189 -2.40836 -0.00006 0.00000 0.00138 0.00138 -2.40698 D190 0.77462 -0.00006 0.00000 0.00128 0.00128 0.77591 D191 1.34736 -0.00010 0.00000 0.00151 0.00151 1.34887 D192 0.39816 -0.00007 0.00000 0.00059 0.00059 0.39875 D193 -1.44346 0.00006 0.00000 0.00270 0.00270 -1.44076 D194 -0.87071 0.00003 0.00000 0.00292 0.00292 -0.86779 D195 -1.81992 0.00006 0.00000 0.00200 0.00200 -1.81792 D196 2.77961 0.00001 0.00000 0.00248 0.00248 2.78210 D197 -2.93083 -0.00002 0.00000 0.00270 0.00270 -2.92812 D198 2.40315 0.00001 0.00000 0.00178 0.00179 2.40494 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.006569 0.001800 NO RMS Displacement 0.001185 0.001200 YES Predicted change in Energy=-9.608156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380803 0.687129 -1.140322 2 1 0 0.066839 1.320577 -1.934151 3 6 0 0.381090 -0.685852 -1.140694 4 1 0 0.068043 -1.319880 -1.934491 5 6 0 1.435181 1.144238 -0.205178 6 6 0 1.434531 -1.143832 -0.205650 7 8 0 1.963148 -0.000373 0.393881 8 8 0 1.815922 -2.238315 0.069145 9 8 0 1.818090 2.237886 0.070219 10 6 0 -1.375651 1.362222 0.107274 11 1 0 -1.250846 2.423177 -0.003900 12 6 0 -2.302262 0.697725 -0.652812 13 1 0 -2.861559 1.223607 -1.402658 14 6 0 -2.301789 -0.699385 -0.652166 15 1 0 -2.860844 -1.226071 -1.401643 16 6 0 -1.376021 -1.363338 0.109318 17 1 0 -1.248350 -2.423753 -0.003468 18 6 0 -0.943392 0.779183 1.442031 19 6 0 -0.942145 -0.779039 1.442738 20 1 0 -1.673322 1.122708 2.167424 21 1 0 0.006939 1.180597 1.758755 22 1 0 -1.670358 -1.122680 2.169847 23 1 0 0.009337 -1.177938 1.759333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063012 0.000000 3 C 1.372981 2.180387 0.000000 4 H 2.180965 2.640457 1.063063 0.000000 5 C 1.481606 2.211968 2.309876 3.306277 0.000000 6 C 2.310059 3.306299 1.481145 2.210695 2.288071 7 O 2.308734 3.280340 2.308183 3.279305 1.395620 8 O 3.475715 4.442769 2.435691 2.813034 3.414950 9 O 2.436401 2.815286 3.475560 4.442884 1.191019 10 C 2.257737 2.499986 2.972907 3.666978 2.836534 11 H 2.639620 2.584161 3.690742 4.413289 2.981768 12 C 2.727015 2.764491 3.058217 3.366270 3.790545 13 H 3.296898 2.977818 3.772192 3.915959 4.461192 14 C 3.058924 3.366620 2.727028 2.765045 4.190906 15 H 3.773181 3.916671 3.296979 2.978440 5.050320 16 C 2.975305 3.668925 2.260300 2.502871 3.780172 17 H 3.691092 4.413305 2.639821 2.584623 4.469070 18 C 2.903535 3.565429 3.251315 4.102434 2.916192 19 C 3.251467 4.102416 2.904093 3.566324 3.473659 20 H 3.917951 4.459846 4.293616 5.081761 3.910562 21 H 2.964445 3.696044 3.468490 4.460514 2.428628 22 H 4.294169 5.082338 3.919048 4.461672 4.519296 23 H 3.467630 4.459564 2.964878 3.697016 3.359291 6 7 8 9 10 6 C 0.000000 7 O 1.395125 0.000000 8 O 1.191160 2.266167 0.000000 9 O 3.414562 2.266186 4.476201 0.000000 10 C 3.778274 3.617511 4.811596 3.311819 0.000000 11 H 4.469397 4.044945 5.580314 3.075418 1.074040 12 C 4.189858 4.447092 5.108912 4.457821 1.370364 13 H 5.049157 5.291831 6.002494 5.009715 2.122977 14 C 3.789063 4.446630 4.454676 5.111047 2.384262 15 H 4.459530 5.291232 5.005996 6.004814 3.343934 16 C 2.836651 3.617830 3.309939 4.813801 2.725561 17 H 2.979417 4.042817 3.070736 5.580264 3.789733 18 C 3.473811 3.186581 4.313226 3.411080 1.519328 19 C 2.915279 3.185459 3.409278 4.313298 2.560544 20 H 4.519672 4.198890 5.279590 4.222777 2.095278 21 H 3.361529 2.661639 4.220919 2.692449 2.161465 22 H 3.909446 4.197141 4.220395 5.279310 3.242807 23 H 2.427653 2.658664 2.691632 4.218121 3.331651 11 12 13 14 15 11 H 0.000000 12 C 2.122203 0.000000 13 H 2.447425 1.073142 0.000000 14 C 3.357844 1.397109 2.138803 0.000000 15 H 4.226439 2.138633 2.449678 1.073153 0.000000 16 C 3.790274 2.384689 3.344425 1.370306 2.122862 17 H 4.846930 3.357975 4.226513 2.122260 2.447340 18 C 2.210873 2.498305 3.459643 2.901218 3.972926 19 C 3.527356 2.902082 3.973791 2.498720 3.460021 20 H 2.565999 2.920601 3.763984 3.415418 4.434547 21 H 2.496593 3.373607 4.269035 3.831069 4.899422 22 H 4.180223 3.417687 4.436983 2.922609 3.766097 23 H 4.202984 3.831454 4.899760 3.374262 4.269897 16 17 18 19 20 16 C 0.000000 17 H 1.074011 0.000000 18 C 2.560017 3.527217 0.000000 19 C 1.519100 2.211415 1.558222 0.000000 20 H 3.241082 4.179803 1.084897 2.162505 0.000000 21 H 3.332390 4.203869 1.079155 2.200181 1.730213 22 H 2.095312 2.567913 2.162239 1.084929 2.245392 23 H 2.162438 2.498258 2.199703 1.079199 2.879384 21 22 23 21 H 0.000000 22 H 2.878786 0.000000 23 H 2.358536 1.730015 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 -0.384987 -0.686963 -1.140870 2 1 0 -0.071874 -1.320663 -1.934835 3 6 0 -0.384202 0.686018 -1.141253 4 1 0 -0.071014 1.319794 -1.935196 5 6 0 -1.439303 -1.143240 -0.205250 6 6 0 -1.436865 1.144829 -0.205741 7 8 0 -1.966106 0.001788 0.394036 8 8 0 -1.817277 2.239611 0.069216 9 8 0 -1.822943 -2.236586 0.070328 10 6 0 1.371498 -1.363419 0.105945 11 1 0 1.245814 -2.424276 -0.005165 12 6 0 2.298287 -0.699652 -0.654563 13 1 0 2.856836 -1.225977 -1.404655 14 6 0 2.298906 0.697457 -0.653928 15 1 0 2.858037 1.223701 -1.403660 16 6 0 1.373999 1.362140 0.107965 17 1 0 1.247105 2.422653 -0.004772 18 6 0 0.940293 -0.780031 1.440890 19 6 0 0.940264 0.778191 1.441585 20 1 0 1.670279 -1.124121 2.165958 21 1 0 -0.010209 -1.180699 1.758043 22 1 0 1.669071 1.121269 2.168364 23 1 0 -0.010764 1.177836 1.758602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2031536 0.9004372 0.6863947 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3150515892 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603579737 A.U. after 17 cycles Convg = 0.4349D-08 -V/T = 2.0019 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 -0.000322192 0.000304708 0.000261353 2 1 0.000367972 0.000165533 -0.000249669 3 6 -0.000267133 -0.000495895 0.000167781 4 1 0.000197153 -0.000041661 -0.000238323 5 6 0.000103207 0.000116820 0.000166315 6 6 0.000124785 -0.000414008 0.000112274 7 8 -0.000103974 0.000183484 -0.000360322 8 8 -0.000085092 -0.000198583 -0.000000262 9 8 -0.000134528 0.000322932 -0.000026332 10 6 -0.000051373 0.000012181 0.000302722 11 1 0.000225511 -0.000052680 -0.000180838 12 6 -0.000124944 -0.000050145 0.000243736 13 1 0.000181202 0.000086193 -0.000052838 14 6 -0.000319109 -0.000000856 0.000310869 15 1 0.000212788 -0.000114916 -0.000055666 16 6 0.000406883 0.000113443 -0.000094511 17 1 0.000084663 0.000026743 -0.000025387 18 6 -0.000220924 0.000429045 0.000133199 19 6 -0.000312975 -0.000256629 0.000359321 20 1 0.000000743 0.000008339 -0.000061385 21 1 0.000055172 -0.000204800 -0.000234499 22 1 -0.000013092 -0.000027694 -0.000077673 23 1 -0.000004744 0.000088444 -0.000399864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495895 RMS 0.000212231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000414453 RMS 0.000057203 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02619 0.00266 0.00757 0.01419 0.01728 Eigenvalues --- 0.01762 0.02136 0.02148 0.02477 0.02704 Eigenvalues --- 0.03001 0.03009 0.03050 0.03108 0.03194 Eigenvalues --- 0.03304 0.03429 0.03602 0.03645 0.03857 Eigenvalues --- 0.04013 0.04145 0.04455 0.04952 0.05269 Eigenvalues --- 0.05456 0.06010 0.06733 0.06818 0.07396 Eigenvalues --- 0.07535 0.07786 0.07966 0.08427 0.09132 Eigenvalues --- 0.09593 0.11254 0.13183 0.13203 0.13481 Eigenvalues --- 0.14953 0.17225 0.17336 0.20018 0.25062 Eigenvalues --- 0.25251 0.27417 0.28410 0.28698 0.29412 Eigenvalues --- 0.30076 0.30462 0.30743 0.33569 0.35445 Eigenvalues --- 0.35447 0.36442 0.36868 0.36869 0.37682 Eigenvalues --- 0.45816 0.90250 0.90290 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 R7 1 0.35107 0.33241 0.23299 0.22413 0.19146 R15 R18 R22 D6 R6 1 0.17783 0.17175 0.16241 -0.13587 0.13587 RFO step: Lambda0=4.267671901D-07 Lambda=-1.50196419D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154990 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00880 0.00006 0.00000 0.00034 0.00034 2.00915 R2 2.59456 0.00041 0.00000 0.00122 0.00121 2.59577 R3 2.79983 -0.00006 0.00000 0.00033 0.00033 2.80016 R4 4.26651 0.00001 0.00000 -0.00885 -0.00885 4.25765 R5 4.98816 -0.00009 0.00000 -0.01529 -0.01529 4.97287 R6 5.15331 -0.00004 0.00000 -0.00519 -0.00519 5.14812 R7 4.72429 0.00010 0.00000 -0.00471 -0.00471 4.71958 R8 5.22413 0.00011 0.00000 -0.00017 -0.00017 5.22396 R9 2.00890 0.00006 0.00000 0.00024 0.00023 2.00913 R10 2.79896 -0.00007 0.00000 -0.00118 -0.00117 2.79778 R11 5.15334 -0.00002 0.00000 0.00339 0.00339 5.15673 R12 4.27135 -0.00006 0.00000 0.01078 0.01078 4.28212 R13 4.98854 -0.00009 0.00000 0.00535 0.00534 4.99388 R14 5.22518 0.00009 0.00000 -0.00003 -0.00003 5.22515 R15 4.72974 0.00005 0.00000 0.00722 0.00722 4.73696 R16 2.63734 0.00009 0.00000 -0.00012 -0.00012 2.63722 R17 2.25070 0.00016 0.00000 0.00024 0.00024 2.25094 R18 5.36027 -0.00008 0.00000 -0.00806 -0.00806 5.35221 R19 4.58944 -0.00005 0.00000 -0.00697 -0.00697 4.58247 R20 2.63640 0.00023 0.00000 0.00120 0.00120 2.63760 R21 2.25097 0.00007 0.00000 0.00025 0.00025 2.25121 R22 5.36049 -0.00008 0.00000 0.00420 0.00420 5.36470 R23 4.58760 -0.00005 0.00000 -0.00188 -0.00188 4.58572 R24 5.02977 0.00005 0.00000 -0.00550 -0.00550 5.02426 R25 5.02415 0.00006 0.00000 0.00097 0.00097 5.02512 R26 5.08645 0.00005 0.00000 -0.00754 -0.00755 5.07890 R27 5.08799 0.00004 0.00000 -0.00718 -0.00718 5.08081 R28 2.02964 0.00001 0.00000 -0.00007 -0.00007 2.02957 R29 2.58961 -0.00003 0.00000 0.00002 0.00002 2.58963 R30 2.87111 -0.00018 0.00000 -0.00058 -0.00058 2.87053 R31 2.02795 -0.00002 0.00000 -0.00004 -0.00004 2.02790 R32 2.64015 0.00019 0.00000 0.00097 0.00098 2.64113 R33 2.02796 -0.00002 0.00000 -0.00003 -0.00003 2.02793 R34 2.58950 -0.00006 0.00000 -0.00097 -0.00096 2.58854 R35 2.02959 0.00003 0.00000 0.00000 0.00000 2.02959 R36 2.87068 -0.00013 0.00000 -0.00115 -0.00115 2.86953 R37 2.94461 0.00024 0.00000 0.00195 0.00195 2.94656 R38 2.05016 -0.00004 0.00000 -0.00035 -0.00035 2.04981 R39 2.03931 -0.00005 0.00000 -0.00029 -0.00029 2.03902 R40 2.05022 -0.00003 0.00000 -0.00015 -0.00015 2.05006 R41 2.03939 -0.00005 0.00000 -0.00006 -0.00006 2.03933 A1 2.20901 0.00003 0.00000 0.00019 0.00018 2.20919 A2 2.09172 -0.00008 0.00000 -0.00208 -0.00208 2.08963 A3 1.31504 0.00001 0.00000 -0.00022 -0.00022 1.31481 A4 1.88446 0.00003 0.00000 0.00022 0.00022 1.88468 A5 1.87478 -0.00001 0.00000 0.00171 0.00170 1.87649 A6 2.28887 0.00001 0.00000 0.00330 0.00330 2.29217 A7 1.57494 -0.00002 0.00000 0.00097 0.00097 1.57590 A8 1.53604 -0.00004 0.00000 -0.00052 -0.00053 1.53551 A9 2.19709 -0.00002 0.00000 0.00020 0.00020 2.19729 A10 0.81249 0.00002 0.00000 0.00158 0.00158 0.81407 A11 2.21000 0.00001 0.00000 0.00088 0.00088 2.21088 A12 1.88513 0.00001 0.00000 0.00084 0.00084 1.88597 A13 1.57550 -0.00002 0.00000 -0.00101 -0.00101 1.57449 A14 1.87488 -0.00003 0.00000 -0.00186 -0.00186 1.87302 A15 2.28908 -0.00001 0.00000 -0.00216 -0.00216 2.28692 A16 2.09027 -0.00003 0.00000 0.00073 0.00072 2.09099 A17 1.31529 0.00003 0.00000 -0.00105 -0.00104 1.31425 A18 2.19579 -0.00001 0.00000 -0.00232 -0.00232 2.19347 A19 1.53428 -0.00002 0.00000 -0.00171 -0.00171 1.53257 A20 0.81248 0.00001 0.00000 -0.00082 -0.00082 0.81166 A21 1.86200 -0.00009 0.00000 -0.00135 -0.00135 1.86065 A22 2.28900 -0.00008 0.00000 -0.00065 -0.00065 2.28835 A23 1.66746 -0.00003 0.00000 0.00009 0.00009 1.66754 A24 2.13201 0.00017 0.00000 0.00199 0.00199 2.13401 A25 1.97210 -0.00005 0.00000 0.00029 0.00029 1.97239 A26 1.79522 -0.00008 0.00000 -0.00102 -0.00102 1.79420 A27 0.83256 -0.00005 0.00000 0.00113 0.00113 0.83369 A28 1.86225 -0.00011 0.00000 -0.00131 -0.00131 1.86094 A29 2.28826 -0.00003 0.00000 0.00008 0.00009 2.28834 A30 1.66874 -0.00006 0.00000 0.00110 0.00110 1.66984 A31 2.13250 0.00014 0.00000 0.00120 0.00119 2.13370 A32 1.97265 -0.00008 0.00000 -0.00031 -0.00031 1.97234 A33 1.79315 -0.00003 0.00000 -0.00316 -0.00316 1.78999 A34 0.83304 -0.00005 0.00000 -0.00134 -0.00134 0.83171 A35 1.92240 0.00016 0.00000 0.00192 0.00192 1.92431 A36 1.88147 0.00003 0.00000 -0.00024 -0.00024 1.88123 A37 1.88131 0.00005 0.00000 -0.00021 -0.00021 1.88109 A38 0.91857 0.00004 0.00000 0.00025 0.00024 0.91882 A39 1.72073 0.00004 0.00000 0.00206 0.00206 1.72279 A40 0.84598 -0.00002 0.00000 0.00083 0.00083 0.84681 A41 1.43526 -0.00007 0.00000 -0.00519 -0.00519 1.43008 A42 2.14936 0.00004 0.00000 0.00237 0.00237 2.15173 A43 1.52014 -0.00007 0.00000 -0.00357 -0.00357 1.51657 A44 2.17936 -0.00002 0.00000 0.00211 0.00211 2.18147 A45 1.35446 0.00006 0.00000 0.00118 0.00118 1.35565 A46 2.09458 0.00005 0.00000 -0.00030 -0.00030 2.09428 A47 2.02300 0.00003 0.00000 0.00126 0.00126 2.02426 A48 2.08699 -0.00006 0.00000 -0.00059 -0.00059 2.08640 A49 1.97118 -0.00007 0.00000 -0.00473 -0.00473 1.96645 A50 1.56666 0.00002 0.00000 0.00230 0.00230 1.56896 A51 1.58316 -0.00007 0.00000 -0.00489 -0.00489 1.57827 A52 1.79797 0.00003 0.00000 0.00292 0.00291 1.80089 A53 2.09711 -0.00007 0.00000 -0.00093 -0.00094 2.09617 A54 2.07650 0.00004 0.00000 0.00016 0.00016 2.07666 A55 2.08350 0.00002 0.00000 -0.00023 -0.00023 2.08328 A56 1.56608 0.00002 0.00000 -0.00226 -0.00226 1.56383 A57 1.97125 -0.00007 0.00000 -0.00399 -0.00400 1.96726 A58 1.79721 0.00003 0.00000 -0.00245 -0.00245 1.79476 A59 1.58326 -0.00008 0.00000 -0.00391 -0.00391 1.57935 A60 2.08321 0.00006 0.00000 0.00049 0.00048 2.08369 A61 2.07718 0.00000 0.00000 0.00012 0.00013 2.07730 A62 2.09699 -0.00007 0.00000 -0.00143 -0.00143 2.09556 A63 1.71946 0.00005 0.00000 -0.00103 -0.00103 1.71843 A64 0.84508 0.00000 0.00000 -0.00095 -0.00095 0.84414 A65 1.43317 -0.00003 0.00000 -0.00191 -0.00191 1.43126 A66 2.14755 0.00006 0.00000 -0.00155 -0.00155 2.14600 A67 2.17752 0.00002 0.00000 -0.00300 -0.00300 2.17452 A68 1.51773 -0.00004 0.00000 -0.00211 -0.00211 1.51563 A69 1.35381 0.00007 0.00000 -0.00027 -0.00028 1.35354 A70 2.09480 0.00004 0.00000 0.00039 0.00038 2.09518 A71 2.08791 -0.00007 0.00000 0.00066 0.00066 2.08857 A72 2.02416 0.00002 0.00000 0.00149 0.00149 2.02565 A73 1.96533 0.00001 0.00000 -0.00015 -0.00015 1.96518 A74 1.84884 0.00001 0.00000 -0.00006 -0.00006 1.84877 A75 1.94512 -0.00006 0.00000 -0.00029 -0.00030 1.94482 A76 1.89323 0.00000 0.00000 0.00065 0.00064 1.89388 A77 1.95102 0.00001 0.00000 -0.00164 -0.00163 1.94939 A78 1.85300 0.00003 0.00000 0.00175 0.00175 1.85476 A79 1.96493 0.00004 0.00000 0.00011 0.00011 1.96504 A80 1.84911 0.00000 0.00000 0.00059 0.00059 1.84970 A81 1.94673 -0.00010 0.00000 -0.00225 -0.00225 1.94449 A82 1.89284 0.00000 0.00000 0.00053 0.00053 1.89337 A83 1.95030 0.00002 0.00000 0.00020 0.00019 1.95050 A84 1.85260 0.00005 0.00000 0.00101 0.00101 1.85361 A85 1.84936 0.00006 0.00000 0.00171 0.00171 1.85107 A86 0.87402 0.00008 0.00000 0.00171 0.00171 0.87573 A87 1.90888 0.00002 0.00000 0.00230 0.00230 1.91118 A88 2.15842 0.00004 0.00000 0.00074 0.00073 2.15915 A89 1.84933 0.00009 0.00000 0.00264 0.00264 1.85197 A90 0.87466 0.00008 0.00000 0.00122 0.00122 0.87588 A91 1.91085 0.00002 0.00000 0.00121 0.00121 1.91206 A92 2.15694 0.00008 0.00000 0.00305 0.00305 2.16000 D1 0.00055 -0.00002 0.00000 -0.00769 -0.00769 -0.00715 D2 2.67324 -0.00005 0.00000 -0.00202 -0.00201 2.67123 D3 -1.37451 -0.00007 0.00000 -0.00474 -0.00474 -1.37924 D4 -1.81276 -0.00006 0.00000 -0.00461 -0.00461 -1.81737 D5 -1.80381 -0.00007 0.00000 -0.00482 -0.00482 -1.80863 D6 -2.67208 0.00002 0.00000 -0.00339 -0.00339 -2.67548 D7 0.00061 -0.00001 0.00000 0.00228 0.00229 0.00290 D8 2.23605 -0.00002 0.00000 -0.00043 -0.00043 2.23561 D9 1.79780 -0.00001 0.00000 -0.00031 -0.00031 1.79748 D10 1.80674 -0.00003 0.00000 -0.00052 -0.00052 1.80622 D11 1.81251 0.00004 0.00000 -0.00382 -0.00382 1.80868 D12 -1.79799 0.00001 0.00000 0.00185 0.00186 -1.79613 D13 0.43745 -0.00001 0.00000 -0.00087 -0.00087 0.43659 D14 -0.00080 0.00000 0.00000 -0.00075 -0.00074 -0.00154 D15 0.00815 -0.00001 0.00000 -0.00095 -0.00095 0.00720 D16 1.80321 0.00004 0.00000 -0.00466 -0.00466 1.79855 D17 -1.80728 0.00001 0.00000 0.00102 0.00102 -1.80626 D18 0.42816 -0.00001 0.00000 -0.00170 -0.00170 0.42646 D19 -0.01009 0.00000 0.00000 -0.00158 -0.00158 -0.01167 D20 -0.00115 -0.00001 0.00000 -0.00179 -0.00179 -0.00293 D21 1.37467 0.00005 0.00000 -0.00407 -0.00407 1.37060 D22 -2.23582 0.00002 0.00000 0.00161 0.00161 -2.23421 D23 -0.00038 0.00000 0.00000 -0.00111 -0.00111 -0.00149 D24 -0.43863 0.00001 0.00000 -0.00099 -0.00099 -0.43962 D25 -0.42968 0.00000 0.00000 -0.00120 -0.00120 -0.43088 D26 -2.78341 0.00002 0.00000 0.00281 0.00280 -2.78061 D27 0.37785 0.00005 0.00000 0.00337 0.00337 0.38122 D28 2.01788 0.00002 0.00000 0.00266 0.00266 2.02054 D29 -0.07362 0.00001 0.00000 -0.00049 -0.00049 -0.07411 D30 3.08764 0.00004 0.00000 0.00007 0.00008 3.08772 D31 -1.55552 0.00001 0.00000 -0.00064 -0.00063 -1.55615 D32 2.24606 0.00002 0.00000 0.00292 0.00292 2.24898 D33 -0.87586 0.00004 0.00000 0.00348 0.00348 -0.87238 D34 0.76416 0.00001 0.00000 0.00277 0.00277 0.76694 D35 1.73958 0.00001 0.00000 0.00109 0.00109 1.74067 D36 -1.38234 0.00003 0.00000 0.00165 0.00165 -1.38069 D37 0.25768 0.00000 0.00000 0.00094 0.00094 0.25863 D38 1.09960 -0.00002 0.00000 0.00066 0.00066 1.10026 D39 -2.12974 -0.00002 0.00000 0.00252 0.00252 -2.12722 D40 0.00074 0.00000 0.00000 0.00217 0.00217 0.00292 D41 2.18872 -0.00004 0.00000 0.00141 0.00141 2.19014 D42 -1.96398 -0.00002 0.00000 0.00107 0.00107 -1.96291 D43 1.45750 -0.00004 0.00000 -0.00019 -0.00018 1.45732 D44 -2.69520 -0.00002 0.00000 -0.00053 -0.00053 -2.69573 D45 -1.90389 0.00008 0.00000 0.00140 0.00140 -1.90249 D46 0.07265 0.00000 0.00000 -0.00332 -0.00332 0.06933 D47 -3.08882 -0.00004 0.00000 -0.00512 -0.00512 -3.09395 D48 1.55333 -0.00003 0.00000 -0.00218 -0.00218 1.55115 D49 2.78322 -0.00002 0.00000 0.00195 0.00195 2.78516 D50 -0.37825 -0.00006 0.00000 0.00014 0.00014 -0.37811 D51 -2.01928 -0.00004 0.00000 0.00308 0.00308 -2.01620 D52 -1.74120 0.00002 0.00000 -0.00146 -0.00146 -1.74266 D53 1.38051 -0.00001 0.00000 -0.00327 -0.00327 1.37725 D54 -0.26052 0.00000 0.00000 -0.00033 -0.00033 -0.26084 D55 -2.24671 0.00001 0.00000 -0.00049 -0.00049 -2.24720 D56 0.87501 -0.00002 0.00000 -0.00230 -0.00230 0.87271 D57 -0.76602 -0.00001 0.00000 0.00064 0.00064 -0.76538 D58 0.00074 0.00000 0.00000 0.00217 0.00217 0.00291 D59 2.13063 0.00005 0.00000 0.00056 0.00056 2.13120 D60 1.96638 -0.00001 0.00000 0.00173 0.00173 1.96810 D61 -2.18692 0.00005 0.00000 0.00012 0.00013 -2.18679 D62 2.69598 -0.00001 0.00000 0.00080 0.00080 2.69678 D63 -1.45732 0.00005 0.00000 -0.00081 -0.00080 -1.45812 D64 -1.09863 0.00005 0.00000 0.00100 0.00099 -1.09764 D65 -1.06898 0.00001 0.00000 -0.00110 -0.00110 -1.07008 D66 0.12186 0.00000 0.00000 -0.00154 -0.00154 0.12032 D67 -1.08823 0.00001 0.00000 -0.00069 -0.00069 -1.08892 D68 -3.03723 -0.00003 0.00000 -0.00207 -0.00208 -3.03930 D69 2.03587 -0.00002 0.00000 -0.00122 -0.00122 2.03464 D70 1.09003 -0.00001 0.00000 -0.00269 -0.00269 1.08733 D71 -0.12007 0.00000 0.00000 -0.00184 -0.00184 -0.12191 D72 -2.15059 0.00004 0.00000 0.00140 0.00140 -2.14918 D73 2.69804 0.00008 0.00000 0.00512 0.00513 2.70316 D74 -1.40168 0.00008 0.00000 0.00273 0.00273 -1.39895 D75 0.65027 0.00004 0.00000 0.00304 0.00304 0.65331 D76 1.80047 -0.00008 0.00000 -0.00059 -0.00058 1.79989 D77 0.36591 -0.00003 0.00000 0.00314 0.00314 0.36905 D78 2.54938 -0.00004 0.00000 0.00074 0.00074 2.55012 D79 -1.68186 -0.00007 0.00000 0.00105 0.00105 -1.68081 D80 -3.13770 -0.00001 0.00000 0.00019 0.00019 -3.13751 D81 1.71092 0.00003 0.00000 0.00391 0.00391 1.71484 D82 -2.38880 0.00003 0.00000 0.00152 0.00151 -2.38728 D83 -0.33685 0.00000 0.00000 0.00183 0.00183 -0.33502 D84 0.08828 -0.00003 0.00000 -0.00299 -0.00299 0.08528 D85 0.49236 0.00000 0.00000 -0.00243 -0.00243 0.48992 D86 -0.12151 0.00000 0.00000 0.00289 0.00289 -0.11862 D87 1.08727 0.00000 0.00000 0.00229 0.00229 1.08956 D88 3.03778 0.00003 0.00000 0.00451 0.00451 3.04229 D89 -2.03663 0.00004 0.00000 0.00391 0.00391 -2.03272 D90 -1.09157 0.00004 0.00000 0.00055 0.00056 -1.09101 D91 0.11721 0.00004 0.00000 -0.00005 -0.00005 0.11716 D92 2.15143 -0.00007 0.00000 -0.00100 -0.00100 2.15044 D93 1.40424 -0.00009 0.00000 0.00072 0.00072 1.40496 D94 -2.69793 -0.00007 0.00000 -0.00175 -0.00174 -2.69967 D95 -0.64818 -0.00005 0.00000 0.00043 0.00043 -0.64775 D96 -1.80026 0.00004 0.00000 -0.00219 -0.00219 -1.80245 D97 -2.54745 0.00001 0.00000 -0.00048 -0.00048 -2.54793 D98 -0.36644 0.00004 0.00000 -0.00294 -0.00294 -0.36937 D99 1.68331 0.00005 0.00000 -0.00076 -0.00076 1.68255 D100 3.13566 -0.00001 0.00000 -0.00054 -0.00054 3.13512 D101 2.38846 -0.00003 0.00000 0.00117 0.00117 2.38964 D102 -1.71370 -0.00001 0.00000 -0.00129 -0.00129 -1.71499 D103 0.33605 0.00001 0.00000 0.00089 0.00089 0.33694 D104 -0.08450 0.00000 0.00000 -0.00058 -0.00058 -0.08508 D105 -0.49094 -0.00002 0.00000 -0.00154 -0.00154 -0.49248 D106 -2.33124 -0.00009 0.00000 -0.00137 -0.00137 -2.33261 D107 -0.26883 -0.00006 0.00000 -0.00224 -0.00224 -0.27108 D108 -2.97291 0.00002 0.00000 0.00006 0.00006 -2.97285 D109 -0.91050 0.00005 0.00000 -0.00081 -0.00081 -0.91131 D110 2.33114 0.00008 0.00000 0.00177 0.00177 2.33291 D111 0.27218 -0.00001 0.00000 -0.00124 -0.00125 0.27093 D112 2.97018 0.00003 0.00000 0.00083 0.00083 2.97102 D113 0.91122 -0.00006 0.00000 -0.00218 -0.00218 0.90904 D114 -1.84186 0.00004 0.00000 0.00597 0.00597 -1.83589 D115 1.05493 0.00001 0.00000 0.00135 0.00135 1.05628 D116 0.06649 -0.00003 0.00000 0.00218 0.00218 0.06867 D117 2.96328 -0.00006 0.00000 -0.00244 -0.00244 2.96084 D118 2.77575 0.00001 0.00000 0.00345 0.00345 2.77921 D119 -0.61064 -0.00001 0.00000 -0.00117 -0.00117 -0.61181 D120 -1.16921 0.00001 0.00000 -0.00105 -0.00105 -1.17027 D121 3.04730 0.00000 0.00000 -0.00172 -0.00171 3.04559 D122 1.03946 -0.00002 0.00000 -0.00361 -0.00361 1.03585 D123 -1.27280 0.00000 0.00000 -0.00234 -0.00234 -1.27515 D124 2.94371 -0.00001 0.00000 -0.00300 -0.00300 2.94071 D125 0.93587 -0.00003 0.00000 -0.00490 -0.00490 0.93097 D126 -1.57625 0.00000 0.00000 -0.00161 -0.00161 -1.57785 D127 2.64027 -0.00001 0.00000 -0.00227 -0.00227 2.63800 D128 0.63242 -0.00003 0.00000 -0.00417 -0.00416 0.62826 D129 -2.98189 0.00005 0.00000 0.00226 0.00226 -2.97963 D130 1.23462 0.00004 0.00000 0.00160 0.00160 1.23622 D131 -0.77322 0.00002 0.00000 -0.00030 -0.00030 -0.77352 D132 0.57488 0.00000 0.00000 0.00139 0.00139 0.57627 D133 -1.49179 -0.00001 0.00000 0.00073 0.00073 -1.49106 D134 2.78355 -0.00003 0.00000 -0.00117 -0.00117 2.78239 D135 -0.00037 0.00000 0.00000 -0.00109 -0.00109 -0.00147 D136 -0.31638 -0.00001 0.00000 -0.00108 -0.00108 -0.31746 D137 -2.03194 0.00006 0.00000 0.00490 0.00490 -2.02704 D138 0.86800 -0.00001 0.00000 0.00093 0.00093 0.86892 D139 0.31555 0.00000 0.00000 -0.00115 -0.00115 0.31439 D140 -0.00045 0.00000 0.00000 -0.00114 -0.00114 -0.00159 D141 -1.71602 0.00006 0.00000 0.00484 0.00484 -1.71118 D142 1.18392 0.00000 0.00000 0.00087 0.00086 1.18479 D143 -0.86718 -0.00002 0.00000 -0.00060 -0.00060 -0.86779 D144 -1.18319 -0.00002 0.00000 -0.00059 -0.00059 -1.18378 D145 -2.89875 0.00004 0.00000 0.00539 0.00539 -2.89336 D146 0.00119 -0.00002 0.00000 0.00141 0.00141 0.00260 D147 2.03155 -0.00006 0.00000 -0.00529 -0.00529 2.02625 D148 1.71554 -0.00006 0.00000 -0.00528 -0.00528 1.71026 D149 -0.00002 0.00000 0.00000 0.00070 0.00070 0.00067 D150 2.89992 -0.00006 0.00000 -0.00327 -0.00328 2.89664 D151 -1.05612 -0.00001 0.00000 0.00005 0.00006 -1.05607 D152 -2.95954 0.00000 0.00000 0.00537 0.00537 -2.95417 D153 0.60806 0.00004 0.00000 -0.00174 -0.00174 0.60632 D154 1.84187 -0.00006 0.00000 -0.00367 -0.00367 1.83819 D155 -0.06155 -0.00005 0.00000 0.00164 0.00164 -0.05991 D156 -2.77713 0.00000 0.00000 -0.00547 -0.00547 -2.78260 D157 1.17003 -0.00001 0.00000 -0.00139 -0.00139 1.16864 D158 -3.04700 0.00002 0.00000 -0.00033 -0.00033 -3.04733 D159 -1.03866 0.00003 0.00000 0.00008 0.00008 -1.03858 D160 1.27357 -0.00002 0.00000 -0.00220 -0.00220 1.27137 D161 -2.94347 0.00000 0.00000 -0.00113 -0.00113 -2.94460 D162 -0.93513 0.00001 0.00000 -0.00073 -0.00073 -0.93585 D163 1.57749 0.00001 0.00000 -0.00152 -0.00152 1.57597 D164 -2.63955 0.00003 0.00000 -0.00045 -0.00045 -2.64000 D165 -0.63121 0.00004 0.00000 -0.00005 -0.00005 -0.63125 D166 -0.57127 -0.00005 0.00000 0.00203 0.00203 -0.56924 D167 1.49488 -0.00003 0.00000 0.00309 0.00310 1.49798 D168 -2.77996 -0.00001 0.00000 0.00350 0.00350 -2.77646 D169 2.97966 -0.00001 0.00000 -0.00455 -0.00455 2.97511 D170 -1.23737 0.00001 0.00000 -0.00349 -0.00349 -1.24086 D171 0.77097 0.00002 0.00000 -0.00308 -0.00308 0.76789 D172 -0.00191 0.00002 0.00000 -0.00194 -0.00194 -0.00384 D173 -2.04221 -0.00001 0.00000 -0.00306 -0.00306 -2.04527 D174 2.20487 -0.00008 0.00000 -0.00472 -0.00472 2.20015 D175 2.03853 0.00003 0.00000 -0.00169 -0.00169 2.03684 D176 -0.00177 0.00001 0.00000 -0.00281 -0.00281 -0.00458 D177 -2.03787 -0.00006 0.00000 -0.00447 -0.00447 -2.04235 D178 -2.20741 0.00008 0.00000 -0.00010 -0.00009 -2.20750 D179 2.03548 0.00006 0.00000 -0.00121 -0.00121 2.03427 D180 -0.00063 -0.00001 0.00000 -0.00288 -0.00288 -0.00350 D181 -0.77725 0.00002 0.00000 0.00484 0.00484 -0.77241 D182 -1.34988 -0.00001 0.00000 0.00383 0.00383 -1.34605 D183 -0.40171 0.00009 0.00000 0.00716 0.00716 -0.39454 D184 1.43922 -0.00001 0.00000 0.00311 0.00311 1.44233 D185 0.86660 -0.00004 0.00000 0.00210 0.00210 0.86870 D186 1.81477 0.00007 0.00000 0.00543 0.00543 1.82020 D187 -2.78253 0.00001 0.00000 0.00407 0.00407 -2.77846 D188 2.92803 -0.00002 0.00000 0.00306 0.00306 2.93109 D189 -2.40698 0.00009 0.00000 0.00639 0.00639 -2.40059 D190 0.77591 -0.00002 0.00000 0.00192 0.00192 0.77783 D191 1.34887 0.00005 0.00000 0.00268 0.00268 1.35155 D192 0.39875 -0.00006 0.00000 0.00066 0.00066 0.39941 D193 -1.44076 0.00000 0.00000 0.00341 0.00341 -1.43735 D194 -0.86779 0.00007 0.00000 0.00417 0.00417 -0.86362 D195 -1.81792 -0.00004 0.00000 0.00215 0.00215 -1.81577 D196 2.78210 -0.00004 0.00000 0.00206 0.00206 2.78416 D197 -2.92812 0.00003 0.00000 0.00282 0.00282 -2.92530 D198 2.40494 -0.00008 0.00000 0.00080 0.00080 2.40574 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.009078 0.001800 NO RMS Displacement 0.001550 0.001200 NO Predicted change in Energy=-7.322355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379150 0.688881 -1.139344 2 1 0 0.067059 1.323556 -1.933176 3 6 0 0.381556 -0.684738 -1.142207 4 1 0 0.066411 -1.318638 -1.935443 5 6 0 1.433522 1.146289 -0.204067 6 6 0 1.433491 -1.143778 -0.206973 7 8 0 1.962210 0.000613 0.392168 8 8 0 1.812451 -2.238872 0.069311 9 8 0 1.814232 2.240556 0.072471 10 6 0 -1.373427 1.361276 0.106691 11 1 0 -1.246119 2.421580 -0.007445 12 6 0 -2.301205 0.697078 -0.652250 13 1 0 -2.856755 1.222765 -1.404980 14 6 0 -2.302525 -0.700547 -0.650336 15 1 0 -2.858440 -1.227641 -1.401834 16 6 0 -1.378701 -1.364899 0.112244 17 1 0 -1.248635 -2.424783 -0.002773 18 6 0 -0.942930 0.779284 1.442122 19 6 0 -0.943086 -0.779966 1.444124 20 1 0 -1.672728 1.124671 2.166485 21 1 0 0.008552 1.178411 1.757760 22 1 0 -1.669842 -1.122862 2.172918 23 1 0 0.009142 -1.179643 1.757362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063194 0.000000 3 C 1.373623 2.181235 0.000000 4 H 2.182134 2.642196 1.063188 0.000000 5 C 1.481779 2.210987 2.310715 3.307949 0.000000 6 C 2.310755 3.306758 1.480523 2.210676 2.290069 7 O 2.307665 3.278566 2.307050 3.279062 1.395557 8 O 3.476627 4.443786 2.435276 2.813276 3.417256 9 O 2.436320 2.813560 3.476399 4.444599 1.191148 10 C 2.253052 2.497494 2.970838 3.664066 2.832270 11 H 2.631528 2.576535 3.685949 4.407851 2.974139 12 C 2.724267 2.764403 3.057234 3.363823 3.788251 13 H 3.290391 2.972851 3.767529 3.909607 4.455841 14 C 3.059578 3.370105 2.728824 2.765031 4.191421 15 H 3.771464 3.917841 3.295409 2.974521 5.048874 16 C 2.979013 3.674474 2.266003 2.506692 3.783480 17 H 3.692747 4.416736 2.642649 2.586139 4.470687 18 C 2.901729 3.564961 3.252135 4.102193 2.914130 19 C 3.252710 4.105040 2.907379 3.568013 3.474947 20 H 3.915178 4.457985 4.294355 5.081356 3.907528 21 H 2.961451 3.694252 3.467025 4.458514 2.424940 22 H 4.295562 5.085449 3.923040 4.464474 4.519953 23 H 3.466871 4.459757 2.964983 3.695863 3.359468 6 7 8 9 10 6 C 0.000000 7 O 1.395759 0.000000 8 O 1.191291 2.267588 0.000000 9 O 3.417129 2.267476 4.479430 0.000000 10 C 3.775244 3.613775 4.807523 3.306883 0.000000 11 H 4.464515 4.039077 5.574993 3.066741 1.074002 12 C 4.187478 4.444387 5.105156 4.454702 1.370373 13 H 5.044002 5.286380 5.996495 5.003687 2.122403 14 C 3.788250 4.445943 4.451670 5.110796 2.384833 15 H 4.455940 5.288262 5.000408 6.002985 3.344159 16 C 2.838875 3.620036 3.308945 4.816193 2.726186 17 H 2.979341 4.043272 3.067573 5.581416 3.789696 18 C 3.473479 3.185681 4.311147 3.407815 1.519019 19 C 2.916607 3.186951 3.407564 4.313675 2.561023 20 H 4.519708 4.198152 5.278070 4.217699 2.094831 21 H 3.359045 2.658726 4.216957 2.688649 2.160864 22 H 3.910881 4.198221 4.218649 5.278563 3.244703 23 H 2.426657 2.659179 2.687639 4.218409 3.330538 11 12 13 14 15 11 H 0.000000 12 C 2.122002 0.000000 13 H 2.446306 1.073120 0.000000 14 C 3.358122 1.397627 2.139109 0.000000 15 H 4.226194 2.139376 2.450408 1.073135 0.000000 16 C 3.790690 2.384788 3.344043 1.369797 2.121533 17 H 4.846366 3.357937 4.225736 2.122030 2.445812 18 C 2.211404 2.497612 3.459103 2.901169 3.973036 19 C 3.528283 2.901884 3.973720 2.498228 3.459548 20 H 2.567088 2.919433 3.763895 3.415047 4.435334 21 H 2.497122 3.372656 4.267889 3.830207 4.898139 22 H 4.182893 3.419411 4.439829 2.923936 3.768634 23 H 4.202266 3.829623 4.897483 3.371995 4.266832 16 17 18 19 20 16 C 0.000000 17 H 1.074011 0.000000 18 C 2.560468 3.528062 0.000000 19 C 1.518490 2.211852 1.559251 0.000000 20 H 3.241037 4.181406 1.084712 2.163753 0.000000 21 H 3.331759 4.202737 1.079002 2.199823 1.731082 22 H 2.095167 2.570222 2.163475 1.084847 2.247544 23 H 2.160287 2.496087 2.200730 1.079165 2.882002 21 22 23 21 H 0.000000 22 H 2.878405 0.000000 23 H 2.358054 1.730577 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 -0.386340 -0.687722 -1.139974 2 1 0 -0.077001 -1.323600 -1.933921 3 6 0 -0.384140 0.685896 -1.143114 4 1 0 -0.067491 1.318577 -1.936723 5 6 0 -1.441510 -1.141405 -0.203782 6 6 0 -1.433798 1.148649 -0.207151 7 8 0 -1.965885 0.006158 0.392634 8 8 0 -1.808866 2.245063 0.069207 9 8 0 -1.825673 -2.234333 0.073274 10 6 0 1.364944 -1.365745 0.104828 11 1 0 1.233990 -2.425639 -0.008994 12 6 0 2.294352 -0.704815 -0.654971 13 1 0 2.847547 -1.232513 -1.408028 14 6 0 2.300362 0.692798 -0.653341 15 1 0 2.857455 1.217873 -1.405379 16 6 0 1.379368 1.360398 0.109825 17 1 0 1.252769 2.420689 -0.005303 18 6 0 0.937445 -0.782045 1.440477 19 6 0 0.942834 0.777196 1.442163 20 1 0 1.666646 -1.129734 2.164340 21 1 0 -0.015123 -1.177915 1.756938 22 1 0 1.671305 1.117797 2.170321 23 1 0 -0.007803 1.180128 1.756064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020752 0.9013815 0.6866401 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3427468299 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603582424 A.U. after 12 cycles Convg = 0.3063D-08 -V/T = 2.0019 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 -0.000168546 -0.000365808 -0.000215100 2 1 0.000228102 -0.000006379 -0.000221400 3 6 -0.000410103 0.000204090 0.000032560 4 1 0.000206467 0.000094506 -0.000162331 5 6 -0.000056270 -0.000464279 -0.000050470 6 6 -0.000165826 0.000117321 0.000027620 7 8 0.000475232 0.000131615 0.000212965 8 8 0.000115862 0.000231987 0.000040613 9 8 -0.000043360 -0.000158144 0.000036179 10 6 -0.000281814 -0.000048223 0.000141483 11 1 0.000137860 -0.000002666 0.000013182 12 6 -0.000052529 -0.000223285 0.000041182 13 1 0.000015680 0.000044697 -0.000010624 14 6 -0.000220762 0.000203019 0.000086632 15 1 0.000004552 0.000021655 -0.000036551 16 6 0.000435298 0.000224798 -0.000312184 17 1 -0.000006368 0.000031535 0.000134299 18 6 -0.000045828 -0.000107428 0.000026744 19 6 -0.000131201 -0.000016756 0.000240465 20 1 0.000030348 -0.000047940 0.000094699 21 1 -0.000017962 -0.000061582 -0.000007975 22 1 -0.000010758 0.000007187 -0.000001074 23 1 -0.000038074 0.000190081 -0.000110914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475232 RMS 0.000171812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000447496 RMS 0.000053965 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 --- -0.02710 0.00447 0.00794 0.01422 0.01630 Eigenvalues --- 0.01764 0.02135 0.02147 0.02471 0.02689 Eigenvalues --- 0.02985 0.03004 0.03050 0.03112 0.03164 Eigenvalues --- 0.03307 0.03431 0.03594 0.03643 0.03844 Eigenvalues --- 0.04015 0.04145 0.04444 0.04957 0.05269 Eigenvalues --- 0.05437 0.06030 0.06733 0.06788 0.07402 Eigenvalues --- 0.07535 0.07772 0.07961 0.08428 0.09067 Eigenvalues --- 0.09590 0.11263 0.13192 0.13276 0.13480 Eigenvalues --- 0.14956 0.17266 0.17330 0.20020 0.25042 Eigenvalues --- 0.25254 0.27410 0.28436 0.28709 0.29411 Eigenvalues --- 0.30084 0.30465 0.30749 0.33574 0.35445 Eigenvalues --- 0.35447 0.36441 0.36868 0.36869 0.37715 Eigenvalues --- 0.45875 0.90232 0.90274 Eigenvectors required to have negative eigenvalues: R12 R4 R13 R5 R15 1 0.34311 0.33340 0.23736 0.22329 0.17638 R22 R7 R18 D6 D2 1 0.17040 0.16943 0.16387 -0.14268 0.14000 RFO step: Lambda0=2.769010527D-08 Lambda=-8.35075047D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076060 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00915 0.00002 0.00000 0.00002 0.00002 2.00916 R2 2.59577 -0.00045 0.00000 -0.00088 -0.00088 2.59490 R3 2.80016 0.00011 0.00000 -0.00020 -0.00020 2.79996 R4 4.25765 0.00005 0.00000 0.00607 0.00607 4.26372 R5 4.97287 0.00000 0.00000 0.00572 0.00572 4.97859 R6 5.14812 0.00001 0.00000 0.00383 0.00383 5.15194 R7 4.71958 0.00011 0.00000 0.00798 0.00798 4.72756 R8 5.22396 0.00005 0.00000 0.00597 0.00597 5.22993 R9 2.00913 -0.00002 0.00000 -0.00003 -0.00003 2.00911 R10 2.79778 0.00015 0.00000 0.00072 0.00072 2.79851 R11 5.15673 0.00001 0.00000 0.00088 0.00088 5.15761 R12 4.28212 -0.00007 0.00000 -0.00239 -0.00239 4.27974 R13 4.99388 -0.00005 0.00000 -0.00109 -0.00109 4.99279 R14 5.22515 0.00005 0.00000 0.00504 0.00504 5.23019 R15 4.73696 0.00001 0.00000 0.00175 0.00175 4.73871 R16 2.63722 -0.00022 0.00000 -0.00026 -0.00026 2.63697 R17 2.25094 -0.00008 0.00000 -0.00006 -0.00006 2.25088 R18 5.35221 0.00007 0.00000 0.00388 0.00388 5.35609 R19 4.58247 0.00003 0.00000 0.00338 0.00338 4.58585 R20 2.63760 -0.00014 0.00000 -0.00033 -0.00033 2.63728 R21 2.25121 -0.00013 0.00000 -0.00016 -0.00016 2.25106 R22 5.36470 0.00001 0.00000 -0.00083 -0.00083 5.36387 R23 4.58572 0.00001 0.00000 0.00177 0.00177 4.58749 R24 5.02426 0.00000 0.00000 0.00237 0.00237 5.02663 R25 5.02512 0.00000 0.00000 0.00121 0.00121 5.02633 R26 5.07890 -0.00001 0.00000 0.00310 0.00310 5.08200 R27 5.08081 -0.00005 0.00000 0.00249 0.00249 5.08330 R28 2.02957 0.00001 0.00000 -0.00002 -0.00002 2.02955 R29 2.58963 -0.00001 0.00000 -0.00026 -0.00026 2.58937 R30 2.87053 0.00007 0.00000 0.00007 0.00007 2.87060 R31 2.02790 0.00002 0.00000 0.00002 0.00002 2.02793 R32 2.64113 -0.00024 0.00000 -0.00031 -0.00031 2.64082 R33 2.02793 0.00001 0.00000 0.00000 0.00000 2.02794 R34 2.58854 0.00007 0.00000 0.00024 0.00024 2.58878 R35 2.02959 -0.00001 0.00000 -0.00004 -0.00004 2.02955 R36 2.86953 0.00004 0.00000 0.00038 0.00038 2.86991 R37 2.94656 -0.00027 0.00000 -0.00070 -0.00070 2.94586 R38 2.04981 0.00003 0.00000 0.00012 0.00012 2.04993 R39 2.03902 -0.00003 0.00000 0.00007 0.00007 2.03909 R40 2.05006 0.00000 0.00000 0.00001 0.00001 2.05007 R41 2.03933 -0.00006 0.00000 -0.00009 -0.00009 2.03924 A1 2.20919 0.00000 0.00000 -0.00019 -0.00019 2.20900 A2 2.08963 0.00003 0.00000 0.00009 0.00009 2.08973 A3 1.31481 0.00003 0.00000 0.00174 0.00174 1.31655 A4 1.88468 -0.00004 0.00000 -0.00002 -0.00002 1.88466 A5 1.87649 0.00001 0.00000 -0.00070 -0.00070 1.87578 A6 2.29217 0.00002 0.00000 -0.00122 -0.00122 2.29095 A7 1.57590 0.00003 0.00000 -0.00022 -0.00022 1.57568 A8 1.53551 -0.00001 0.00000 -0.00037 -0.00037 1.53515 A9 2.19729 -0.00002 0.00000 -0.00099 -0.00099 2.19630 A10 0.81407 0.00000 0.00000 -0.00078 -0.00078 0.81329 A11 2.21088 -0.00003 0.00000 -0.00082 -0.00083 2.21005 A12 1.88597 -0.00003 0.00000 -0.00043 -0.00043 1.88554 A13 1.57449 0.00001 0.00000 0.00033 0.00033 1.57482 A14 1.87302 0.00001 0.00000 0.00047 0.00047 1.87349 A15 2.28692 0.00002 0.00000 0.00052 0.00052 2.28744 A16 2.09099 0.00004 0.00000 -0.00019 -0.00019 2.09080 A17 1.31425 0.00005 0.00000 0.00201 0.00201 1.31626 A18 2.19347 0.00000 0.00000 0.00018 0.00018 2.19365 A19 1.53257 0.00000 0.00000 0.00035 0.00035 1.53292 A20 0.81166 0.00001 0.00000 0.00007 0.00006 0.81172 A21 1.86065 0.00015 0.00000 0.00080 0.00080 1.86145 A22 2.28835 -0.00002 0.00000 0.00002 0.00002 2.28837 A23 1.66754 0.00002 0.00000 0.00050 0.00050 1.66805 A24 2.13401 -0.00013 0.00000 -0.00082 -0.00082 2.13319 A25 1.97239 0.00011 0.00000 0.00022 0.00022 1.97261 A26 1.79420 -0.00001 0.00000 -0.00045 -0.00044 1.79376 A27 0.83369 0.00001 0.00000 -0.00049 -0.00049 0.83320 A28 1.86094 0.00011 0.00000 0.00061 0.00061 1.86156 A29 2.28834 0.00005 0.00000 0.00014 0.00014 2.28849 A30 1.66984 -0.00002 0.00000 -0.00024 -0.00024 1.66960 A31 2.13370 -0.00016 0.00000 -0.00074 -0.00074 2.13296 A32 1.97234 0.00007 0.00000 0.00018 0.00018 1.97252 A33 1.78999 0.00007 0.00000 0.00107 0.00107 1.79106 A34 0.83171 0.00000 0.00000 0.00022 0.00021 0.83192 A35 1.92431 -0.00018 0.00000 -0.00096 -0.00096 1.92335 A36 1.88123 -0.00012 0.00000 -0.00050 -0.00050 1.88073 A37 1.88109 -0.00010 0.00000 -0.00040 -0.00040 1.88070 A38 0.91882 -0.00010 0.00000 -0.00076 -0.00076 0.91806 A39 1.72279 0.00001 0.00000 -0.00058 -0.00058 1.72221 A40 0.84681 0.00002 0.00000 -0.00097 -0.00096 0.84584 A41 1.43008 -0.00002 0.00000 0.00073 0.00073 1.43081 A42 2.15173 0.00000 0.00000 -0.00133 -0.00133 2.15040 A43 1.51657 -0.00002 0.00000 0.00018 0.00018 1.51675 A44 2.18147 0.00000 0.00000 -0.00103 -0.00103 2.18043 A45 1.35565 -0.00003 0.00000 -0.00026 -0.00026 1.35538 A46 2.09428 0.00000 0.00000 0.00029 0.00029 2.09457 A47 2.02426 -0.00002 0.00000 -0.00010 -0.00010 2.02416 A48 2.08640 0.00004 0.00000 0.00026 0.00026 2.08666 A49 1.96645 -0.00001 0.00000 0.00164 0.00164 1.96808 A50 1.56896 -0.00003 0.00000 -0.00090 -0.00090 1.56806 A51 1.57827 -0.00001 0.00000 0.00198 0.00198 1.58024 A52 1.80089 -0.00004 0.00000 -0.00144 -0.00144 1.79945 A53 2.09617 -0.00001 0.00000 0.00025 0.00024 2.09641 A54 2.07666 -0.00002 0.00000 0.00002 0.00002 2.07668 A55 2.08328 0.00003 0.00000 0.00019 0.00019 2.08347 A56 1.56383 -0.00001 0.00000 0.00080 0.00079 1.56462 A57 1.96726 0.00000 0.00000 0.00139 0.00139 1.96865 A58 1.79476 -0.00002 0.00000 0.00052 0.00052 1.79527 A59 1.57935 0.00000 0.00000 0.00162 0.00162 1.58097 A60 2.08369 0.00001 0.00000 -0.00010 -0.00010 2.08359 A61 2.07730 -0.00003 0.00000 -0.00020 -0.00020 2.07710 A62 2.09556 0.00001 0.00000 0.00057 0.00057 2.09613 A63 1.71843 0.00004 0.00000 0.00099 0.00099 1.71942 A64 0.84414 0.00003 0.00000 0.00008 0.00008 0.84422 A65 1.43126 0.00002 0.00000 0.00072 0.00072 1.43198 A66 2.14600 0.00004 0.00000 0.00077 0.00077 2.14677 A67 2.17452 0.00004 0.00000 0.00145 0.00145 2.17597 A68 1.51563 0.00000 0.00000 0.00054 0.00054 1.51617 A69 1.35354 0.00000 0.00000 0.00056 0.00056 1.35409 A70 2.09518 0.00000 0.00000 0.00009 0.00009 2.09527 A71 2.08857 0.00002 0.00000 -0.00052 -0.00052 2.08805 A72 2.02565 -0.00004 0.00000 -0.00077 -0.00077 2.02487 A73 1.96518 -0.00002 0.00000 -0.00005 -0.00005 1.96513 A74 1.84877 0.00004 0.00000 0.00022 0.00022 1.84900 A75 1.94482 0.00003 0.00000 0.00051 0.00051 1.94533 A76 1.89388 0.00001 0.00000 -0.00013 -0.00013 1.89374 A77 1.94939 -0.00004 0.00000 -0.00012 -0.00012 1.94928 A78 1.85476 -0.00001 0.00000 -0.00047 -0.00047 1.85429 A79 1.96504 -0.00002 0.00000 -0.00004 -0.00003 1.96501 A80 1.84970 0.00003 0.00000 -0.00008 -0.00008 1.84962 A81 1.94449 0.00001 0.00000 0.00049 0.00049 1.94497 A82 1.89337 0.00001 0.00000 0.00007 0.00007 1.89344 A83 1.95050 -0.00003 0.00000 -0.00047 -0.00047 1.95003 A84 1.85361 0.00001 0.00000 0.00005 0.00005 1.85366 A85 1.85107 0.00000 0.00000 -0.00034 -0.00034 1.85073 A86 0.87573 -0.00009 0.00000 -0.00072 -0.00072 0.87500 A87 1.91118 0.00007 0.00000 0.00009 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2.03464 0.00004 0.00000 -0.00017 -0.00017 2.03447 D70 1.08733 0.00001 0.00000 0.00102 0.00102 1.08835 D71 -0.12191 0.00007 0.00000 0.00103 0.00103 -0.12088 D72 -2.14918 -0.00009 0.00000 -0.00071 -0.00071 -2.14990 D73 2.70316 -0.00009 0.00000 -0.00147 -0.00147 2.70170 D74 -1.39895 -0.00010 0.00000 -0.00138 -0.00138 -1.40033 D75 0.65331 -0.00007 0.00000 -0.00136 -0.00136 0.65195 D76 1.79989 0.00001 0.00000 0.00055 0.00055 1.80044 D77 0.36905 0.00001 0.00000 -0.00020 -0.00020 0.36885 D78 2.55012 0.00000 0.00000 -0.00011 -0.00011 2.55001 D79 -1.68081 0.00003 0.00000 -0.00009 -0.00009 -1.68090 D80 -3.13751 0.00000 0.00000 0.00042 0.00042 -3.13709 D81 1.71484 0.00000 0.00000 -0.00033 -0.00033 1.71450 D82 -2.38728 -0.00001 0.00000 -0.00024 -0.00024 -2.38753 D83 -0.33502 0.00002 0.00000 -0.00023 -0.00023 -0.33525 D84 0.08528 0.00001 0.00000 0.00001 0.00001 0.08529 D85 0.48992 -0.00001 0.00000 0.00026 0.00026 0.49018 D86 -0.11862 0.00004 0.00000 -0.00023 -0.00023 -0.11885 D87 1.08956 0.00000 0.00000 0.00004 0.00004 1.08960 D88 3.04229 -0.00001 0.00000 -0.00092 -0.00092 3.04137 D89 -2.03272 -0.00004 0.00000 -0.00064 -0.00064 -2.03336 D90 -1.09101 0.00002 0.00000 0.00019 0.00019 -1.09082 D91 0.11716 -0.00001 0.00000 0.00046 0.00046 0.11763 D92 2.15044 0.00004 0.00000 0.00016 0.00016 2.15059 D93 1.40496 0.00005 0.00000 -0.00050 -0.00050 1.40445 D94 -2.69967 0.00007 0.00000 0.00065 0.00065 -2.69902 D95 -0.64775 0.00003 0.00000 -0.00040 -0.00040 -0.64815 D96 -1.80245 -0.00006 0.00000 0.00018 0.00018 -1.80227 D97 -2.54793 -0.00005 0.00000 -0.00048 -0.00048 -2.54841 D98 -0.36937 -0.00003 0.00000 0.00067 0.00067 -0.36871 D99 1.68255 -0.00007 0.00000 -0.00038 -0.00038 1.68217 D100 3.13512 -0.00002 0.00000 0.00003 0.00003 3.13515 D101 2.38964 -0.00001 0.00000 -0.00063 -0.00063 2.38901 D102 -1.71499 0.00001 0.00000 0.00052 0.00052 -1.71447 D103 0.33694 -0.00003 0.00000 -0.00053 -0.00053 0.33640 D104 -0.08508 0.00000 0.00000 0.00027 0.00027 -0.08480 D105 -0.49248 0.00002 0.00000 0.00072 0.00072 -0.49176 D106 -2.33261 0.00009 0.00000 0.00049 0.00049 -2.33213 D107 -0.27108 0.00002 0.00000 -0.00016 -0.00015 -0.27123 D108 -2.97285 0.00005 0.00000 0.00040 0.00040 -2.97244 D109 -0.91131 -0.00002 0.00000 -0.00024 -0.00024 -0.91155 D110 2.33291 -0.00008 0.00000 -0.00056 -0.00056 2.33234 D111 0.27093 -0.00007 0.00000 0.00029 0.00029 0.27122 D112 2.97102 0.00001 0.00000 0.00017 0.00017 2.97119 D113 0.90904 0.00002 0.00000 0.00102 0.00102 0.91006 D114 -1.83589 -0.00001 0.00000 -0.00235 -0.00235 -1.83824 D115 1.05628 -0.00002 0.00000 -0.00027 -0.00027 1.05600 D116 0.06867 -0.00004 0.00000 -0.00269 -0.00269 0.06598 D117 2.96084 -0.00005 0.00000 -0.00061 -0.00061 2.96023 D118 2.77921 -0.00001 0.00000 -0.00153 -0.00153 2.77768 D119 -0.61181 -0.00002 0.00000 0.00055 0.00055 -0.61126 D120 -1.17027 0.00003 0.00000 0.00026 0.00026 -1.17000 D121 3.04559 0.00001 0.00000 0.00031 0.00031 3.04590 D122 1.03585 -0.00001 0.00000 0.00049 0.00049 1.03633 D123 -1.27515 0.00002 0.00000 0.00062 0.00062 -1.27453 D124 2.94071 0.00000 0.00000 0.00066 0.00066 2.94137 D125 0.93097 -0.00002 0.00000 0.00084 0.00084 0.93181 D126 -1.57785 0.00003 0.00000 0.00058 0.00058 -1.57727 D127 2.63800 0.00001 0.00000 0.00063 0.00063 2.63863 D128 0.62826 -0.00001 0.00000 0.00080 0.00081 0.62906 D129 -2.97963 0.00006 0.00000 0.00049 0.00049 -2.97915 D130 1.23622 0.00004 0.00000 0.00053 0.00053 1.23675 D131 -0.77352 0.00002 0.00000 0.00071 0.00071 -0.77281 D132 0.57627 0.00003 0.00000 -0.00072 -0.00072 0.57555 D133 -1.49106 0.00001 0.00000 -0.00068 -0.00068 -1.49173 D134 2.78239 -0.00001 0.00000 -0.00050 -0.00050 2.78189 D135 -0.00147 0.00001 0.00000 0.00044 0.00044 -0.00103 D136 -0.31746 0.00001 0.00000 0.00053 0.00053 -0.31693 D137 -2.02704 0.00001 0.00000 -0.00167 -0.00167 -2.02872 D138 0.86892 -0.00002 0.00000 -0.00039 -0.00039 0.86853 D139 0.31439 0.00001 0.00000 0.00031 0.00031 0.31470 D140 -0.00159 0.00001 0.00000 0.00040 0.00040 -0.00119 D141 -1.71118 0.00002 0.00000 -0.00180 -0.00180 -1.71298 D142 1.18479 -0.00001 0.00000 -0.00052 -0.00052 1.18427 D143 -0.86779 0.00000 0.00000 -0.00021 -0.00021 -0.86800 D144 -1.18378 0.00000 0.00000 -0.00012 -0.00012 -1.18390 D145 -2.89336 0.00000 0.00000 -0.00232 -0.00232 -2.89568 D146 0.00260 -0.00003 0.00000 -0.00104 -0.00104 0.00157 D147 2.02625 -0.00001 0.00000 0.00186 0.00186 2.02811 D148 1.71026 -0.00001 0.00000 0.00195 0.00195 1.71221 D149 0.00067 -0.00001 0.00000 -0.00025 -0.00025 0.00042 D150 2.89664 -0.00004 0.00000 0.00103 0.00103 2.89767 D151 -1.05607 0.00003 0.00000 0.00023 0.00023 -1.05584 D152 -2.95417 -0.00001 0.00000 -0.00188 -0.00189 -2.95605 D153 0.60632 0.00007 0.00000 0.00153 0.00153 0.60785 D154 1.83819 0.00000 0.00000 0.00142 0.00142 1.83962 D155 -0.05991 -0.00004 0.00000 -0.00069 -0.00069 -0.06060 D156 -2.78260 0.00004 0.00000 0.00272 0.00272 -2.77988 D157 1.16864 -0.00002 0.00000 0.00034 0.00034 1.16898 D158 -3.04733 0.00000 0.00000 0.00036 0.00036 -3.04697 D159 -1.03858 0.00003 0.00000 0.00061 0.00061 -1.03797 D160 1.27137 -0.00002 0.00000 0.00056 0.00056 1.27193 D161 -2.94460 0.00000 0.00000 0.00058 0.00058 -2.94402 D162 -0.93585 0.00004 0.00000 0.00083 0.00083 -0.93503 D163 1.57597 -0.00001 0.00000 0.00025 0.00025 1.57622 D164 -2.64000 0.00001 0.00000 0.00026 0.00026 -2.63974 D165 -0.63125 0.00004 0.00000 0.00051 0.00051 -0.63074 D166 -0.56924 -0.00006 0.00000 -0.00167 -0.00167 -0.57091 D167 1.49798 -0.00004 0.00000 -0.00166 -0.00166 1.49632 D168 -2.77646 -0.00001 0.00000 -0.00141 -0.00141 -2.77787 D169 2.97511 0.00001 0.00000 0.00141 0.00141 2.97652 D170 -1.24086 0.00002 0.00000 0.00143 0.00143 -1.23943 D171 0.76789 0.00006 0.00000 0.00168 0.00168 0.76956 D172 -0.00384 0.00002 0.00000 0.00128 0.00128 -0.00257 D173 -2.04527 -0.00001 0.00000 0.00136 0.00136 -2.04391 D174 2.20015 0.00000 0.00000 0.00153 0.00153 2.20168 D175 2.03684 0.00006 0.00000 0.00144 0.00144 2.03828 D176 -0.00458 0.00003 0.00000 0.00152 0.00152 -0.00306 D177 -2.04235 0.00003 0.00000 0.00169 0.00169 -2.04066 D178 -2.20750 0.00003 0.00000 0.00072 0.00072 -2.20678 D179 2.03427 0.00000 0.00000 0.00080 0.00080 2.03506 D180 -0.00350 0.00000 0.00000 0.00097 0.00097 -0.00253 D181 -0.77241 0.00001 0.00000 -0.00091 -0.00091 -0.77333 D182 -1.34605 0.00006 0.00000 -0.00046 -0.00046 -1.34651 D183 -0.39454 0.00000 0.00000 -0.00126 -0.00126 -0.39580 D184 1.44233 -0.00002 0.00000 -0.00066 -0.00066 1.44167 D185 0.86870 0.00003 0.00000 -0.00021 -0.00021 0.86849 D186 1.82020 -0.00003 0.00000 -0.00100 -0.00100 1.81920 D187 -2.77846 -0.00004 0.00000 -0.00117 -0.00117 -2.77963 D188 2.93109 0.00001 0.00000 -0.00071 -0.00071 2.93037 D189 -2.40059 -0.00005 0.00000 -0.00151 -0.00151 -2.40210 D190 0.77783 -0.00005 0.00000 -0.00122 -0.00122 0.77661 D191 1.35155 -0.00007 0.00000 -0.00155 -0.00155 1.35000 D192 0.39941 -0.00001 0.00000 -0.00082 -0.00082 0.39859 D193 -1.43735 0.00000 0.00000 -0.00119 -0.00119 -1.43854 D194 -0.86362 -0.00003 0.00000 -0.00152 -0.00152 -0.86514 D195 -1.81577 0.00003 0.00000 -0.00079 -0.00079 -1.81655 D196 2.78416 0.00000 0.00000 -0.00105 -0.00105 2.78311 D197 -2.92530 -0.00003 0.00000 -0.00138 -0.00138 -2.92668 D198 2.40574 0.00004 0.00000 -0.00064 -0.00064 2.40509 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.004359 0.001800 NO RMS Displacement 0.000761 0.001200 YES Predicted change in Energy=-4.161780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380167 0.687968 -1.140456 2 1 0 0.069170 1.322103 -1.935162 3 6 0 0.381834 -0.685189 -1.142368 4 1 0 0.068625 -1.318751 -1.936621 5 6 0 1.434013 1.145388 -0.204760 6 6 0 1.434113 -1.143664 -0.206637 7 8 0 1.962946 0.000495 0.392445 8 8 0 1.813911 -2.238361 0.069713 9 8 0 1.814755 2.239616 0.071742 10 6 0 -1.374754 1.361613 0.107414 11 1 0 -1.247248 2.421907 -0.006500 12 6 0 -2.301977 0.697357 -0.651905 13 1 0 -2.859062 1.223276 -1.403356 14 6 0 -2.302726 -0.700105 -0.650493 15 1 0 -2.860020 -1.227061 -1.401068 16 6 0 -1.377831 -1.364172 0.111268 17 1 0 -1.248410 -2.424217 -0.002797 18 6 0 -0.943544 0.779262 1.442501 19 6 0 -0.943393 -0.779618 1.443925 20 1 0 -1.673053 1.124122 2.167502 21 1 0 0.007897 1.178357 1.758431 22 1 0 -1.670740 -1.123000 2.171909 23 1 0 0.008708 -1.178735 1.758101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063204 0.000000 3 C 1.373159 2.180711 0.000000 4 H 2.181252 2.640854 1.063174 0.000000 5 C 1.481673 2.210954 2.310239 3.306904 0.000000 6 C 2.310346 3.306187 1.480906 2.210896 2.289053 7 O 2.308158 3.278839 2.307754 3.279240 1.395422 8 O 3.476138 4.443033 2.435637 2.813731 3.416052 9 O 2.436202 2.813639 3.475890 4.443475 1.191114 10 C 2.256263 2.501718 2.972701 3.666848 2.834322 11 H 2.634555 2.581136 3.687567 4.410149 2.976234 12 C 2.726291 2.767561 3.058566 3.366741 3.789234 13 H 3.293672 2.977772 3.770114 3.913773 4.457936 14 C 3.060184 3.371288 2.729290 2.767698 4.191389 15 H 3.772807 3.919649 3.296994 2.978622 5.049594 16 C 2.978028 3.673930 2.264739 2.507618 3.782094 17 H 3.692185 4.416442 2.642070 2.587723 4.469705 18 C 2.903827 3.567754 3.253120 4.104219 2.915527 19 C 3.253406 4.106183 2.907586 3.569726 3.475036 20 H 3.917720 4.461657 4.295510 5.083788 3.909212 21 H 2.963547 3.696896 3.468035 4.460117 2.426729 22 H 4.296230 5.086634 3.922903 4.465840 4.520357 23 H 3.467593 4.460721 2.965726 3.697860 3.359444 6 7 8 9 10 6 C 0.000000 7 O 1.395587 0.000000 8 O 1.191208 2.266902 0.000000 9 O 3.415987 2.266820 4.477977 0.000000 10 C 3.776874 3.615816 4.809243 3.308343 0.000000 11 H 4.465764 4.040760 5.576253 3.068423 1.073992 12 C 4.188793 4.445880 5.106829 4.455301 1.370234 13 H 5.046374 5.288842 5.999128 5.005340 2.122436 14 C 3.789158 4.446855 4.453272 5.110502 2.384583 15 H 4.457938 5.290046 5.003155 6.003378 3.344065 16 C 2.838436 3.619692 3.309554 4.814713 2.725790 17 H 2.979479 4.043297 3.068812 5.580311 3.789541 18 C 3.474270 3.186970 4.312094 3.408787 1.519057 19 C 2.917092 3.187632 3.408683 4.313472 2.560704 20 H 4.520384 4.199268 5.278819 4.219164 2.095077 21 H 3.359667 2.659980 4.217513 2.689968 2.161287 22 H 3.911269 4.199096 4.219722 5.278879 3.243925 23 H 2.427593 2.659821 2.689279 4.217907 3.330481 11 12 13 14 15 11 H 0.000000 12 C 2.122044 0.000000 13 H 2.446603 1.073132 0.000000 14 C 3.357934 1.397463 2.139090 0.000000 15 H 4.226207 2.139170 2.450338 1.073137 0.000000 16 C 3.790161 2.384614 3.344102 1.369925 2.121991 17 H 4.846126 3.357912 4.226106 2.122182 2.446556 18 C 2.211363 2.497715 3.459084 2.901125 3.972921 19 C 3.527864 2.901673 3.973459 2.498138 3.459430 20 H 2.567458 2.920056 3.763971 3.415463 4.435274 21 H 2.497356 3.372920 4.268298 3.830210 4.898308 22 H 4.182246 3.418492 4.438428 2.923046 3.767146 23 H 4.201889 3.829767 4.897813 3.372408 4.267586 16 17 18 19 20 16 C 0.000000 17 H 1.073990 0.000000 18 C 2.560292 3.527620 0.000000 19 C 1.518689 2.211503 1.558880 0.000000 20 H 3.241430 4.181056 1.084776 2.163375 0.000000 21 H 3.331342 4.202233 1.079040 2.199439 1.730859 22 H 2.095281 2.569217 2.163204 1.084852 2.247128 23 H 2.160772 2.496463 2.200032 1.079119 2.880813 21 22 23 21 H 0.000000 22 H 2.878373 0.000000 23 H 2.357093 1.730574 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 -0.386604 -0.687249 -1.140947 2 1 0 -0.077795 -1.322187 -1.935864 3 6 0 -0.385261 0.685909 -1.143074 4 1 0 -0.071459 1.318659 -1.937741 5 6 0 -1.440513 -1.142210 -0.204123 6 6 0 -1.435594 1.146836 -0.206362 7 8 0 -1.966334 0.003933 0.393430 8 8 0 -1.812713 2.242407 0.070195 9 8 0 -1.823376 -2.235557 0.072933 10 6 0 1.368085 -1.364546 0.105271 11 1 0 1.238140 -2.424576 -0.008348 12 6 0 2.296001 -0.702445 -0.655081 13 1 0 2.851178 -1.229700 -1.407007 14 6 0 2.299817 0.695013 -0.653891 15 1 0 2.857513 1.220629 -1.405108 16 6 0 1.377144 1.361226 0.108691 17 1 0 1.249934 2.421534 -0.005411 18 6 0 0.939492 -0.781043 1.440697 19 6 0 0.942761 0.777833 1.441875 20 1 0 1.668969 -1.127390 2.165021 21 1 0 -0.012505 -1.178001 1.757643 22 1 0 1.671588 1.119733 2.169076 23 1 0 -0.008147 1.179087 1.756941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024110 0.9007761 0.6864950 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2837556761 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603587655 A.U. after 11 cycles Convg = 0.3948D-08 -V/T = 2.0019 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 -0.000050934 -0.000065820 -0.000114971 2 1 0.000095661 0.000054723 -0.000119023 3 6 -0.000229238 -0.000054623 0.000081298 4 1 0.000099724 -0.000016357 -0.000094027 5 6 -0.000000037 -0.000101885 0.000097155 6 6 -0.000056008 -0.000096416 0.000117808 7 8 0.000155457 0.000074379 -0.000038210 8 8 0.000025046 0.000010693 -0.000011901 9 8 -0.000058356 0.000047620 -0.000007791 10 6 -0.000155957 0.000052364 0.000129417 11 1 0.000107555 0.000000926 -0.000002733 12 6 -0.000083279 -0.000023854 0.000106986 13 1 0.000095615 0.000039320 -0.000050644 14 6 -0.000160423 -0.000009151 0.000138826 15 1 0.000092879 -0.000017591 -0.000062696 16 6 0.000231488 0.000093962 -0.000183739 17 1 0.000014908 0.000014959 0.000045564 18 6 -0.000035513 0.000011569 0.000061674 19 6 -0.000090179 -0.000068733 0.000168571 20 1 0.000018912 -0.000016317 0.000024371 21 1 -0.000004448 -0.000029110 -0.000108083 22 1 -0.000005558 -0.000013464 -0.000030693 23 1 -0.000007314 0.000112805 -0.000147161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231488 RMS 0.000089413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059805 RMS 0.000016781 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 --- -0.02564 0.00358 0.00917 0.01404 0.01515 Eigenvalues --- 0.01763 0.02134 0.02147 0.02431 0.02606 Eigenvalues --- 0.02963 0.03004 0.03051 0.03100 0.03161 Eigenvalues --- 0.03290 0.03430 0.03565 0.03639 0.03843 Eigenvalues --- 0.04015 0.04145 0.04440 0.04957 0.05273 Eigenvalues --- 0.05384 0.06017 0.06718 0.06774 0.07389 Eigenvalues --- 0.07531 0.07764 0.07951 0.08415 0.09002 Eigenvalues --- 0.09589 0.11269 0.13179 0.13353 0.13481 Eigenvalues --- 0.14944 0.17319 0.17339 0.20003 0.25041 Eigenvalues --- 0.25270 0.27410 0.28450 0.28711 0.29415 Eigenvalues --- 0.30077 0.30466 0.30762 0.33578 0.35445 Eigenvalues --- 0.35446 0.36441 0.36868 0.36869 0.37762 Eigenvalues --- 0.45937 0.90248 0.90279 Eigenvectors required to have negative eigenvalues: R12 R4 R13 R5 R15 1 0.34172 0.33729 0.23667 0.23209 0.17649 R7 R22 R18 D2 D6 1 0.17072 0.17012 0.16705 0.14019 -0.13998 RFO step: Lambda0=1.510077352D-08 Lambda=-3.06907632D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049097 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00916 0.00004 0.00000 0.00017 0.00017 2.00933 R2 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R3 2.79996 0.00004 0.00000 -0.00025 -0.00025 2.79971 R4 4.26372 0.00003 0.00000 0.00487 0.00487 4.26859 R5 4.97859 0.00000 0.00000 0.00333 0.00333 4.98192 R6 5.15194 -0.00001 0.00000 0.00244 0.00244 5.15439 R7 4.72756 0.00006 0.00000 0.00656 0.00656 4.73412 R8 5.22993 0.00003 0.00000 0.00464 0.00464 5.23457 R9 2.00911 0.00002 0.00000 0.00014 0.00014 2.00925 R10 2.79851 0.00005 0.00000 0.00057 0.00057 2.79907 R11 5.15761 -0.00001 0.00000 0.00005 0.00004 5.15766 R12 4.27974 -0.00005 0.00000 -0.00260 -0.00260 4.27714 R13 4.99279 -0.00004 0.00000 -0.00209 -0.00209 4.99070 R14 5.23019 0.00003 0.00000 0.00364 0.00364 5.23383 R15 4.73871 0.00000 0.00000 0.00073 0.00073 4.73944 R16 2.63697 -0.00003 0.00000 0.00002 0.00002 2.63698 R17 2.25088 0.00002 0.00000 0.00008 0.00008 2.25095 R18 5.35609 0.00001 0.00000 0.00233 0.00233 5.35842 R19 4.58585 -0.00002 0.00000 0.00091 0.00091 4.58676 R20 2.63728 0.00003 0.00000 0.00009 0.00009 2.63737 R21 2.25106 -0.00002 0.00000 -0.00005 -0.00005 2.25100 R22 5.36387 -0.00001 0.00000 -0.00143 -0.00143 5.36244 R23 4.58749 -0.00002 0.00000 -0.00004 -0.00004 4.58744 R24 5.02663 0.00001 0.00000 0.00107 0.00107 5.02771 R25 5.02633 0.00001 0.00000 0.00074 0.00074 5.02708 R26 5.08200 0.00001 0.00000 0.00073 0.00073 5.08273 R27 5.08330 -0.00001 0.00000 -0.00012 -0.00012 5.08318 R28 2.02955 0.00001 0.00000 0.00000 0.00000 2.02955 R29 2.58937 0.00000 0.00000 -0.00022 -0.00022 2.58915 R30 2.87060 -0.00001 0.00000 -0.00015 -0.00015 2.87045 R31 2.02793 0.00001 0.00000 0.00001 0.00001 2.02794 R32 2.64082 0.00004 0.00000 0.00030 0.00030 2.64112 R33 2.02794 0.00000 0.00000 0.00000 0.00000 2.02794 R34 2.58878 0.00000 0.00000 0.00005 0.00005 2.58884 R35 2.02955 0.00001 0.00000 -0.00001 -0.00001 2.02954 R36 2.86991 0.00000 0.00000 0.00019 0.00019 2.87010 R37 2.94586 -0.00002 0.00000 -0.00002 -0.00002 2.94584 R38 2.04993 0.00000 0.00000 0.00003 0.00003 2.04996 R39 2.03909 -0.00003 0.00000 -0.00002 -0.00002 2.03907 R40 2.05007 -0.00001 0.00000 -0.00007 -0.00007 2.05000 R41 2.03924 -0.00004 0.00000 -0.00013 -0.00013 2.03911 A1 2.20900 0.00001 0.00000 0.00017 0.00017 2.20917 A2 2.08973 -0.00001 0.00000 -0.00046 -0.00046 2.08926 A3 1.31655 0.00001 0.00000 0.00121 0.00121 1.31776 A4 1.88466 0.00000 0.00000 0.00025 0.00025 1.88490 A5 1.87578 0.00000 0.00000 -0.00051 -0.00051 1.87527 A6 2.29095 0.00001 0.00000 -0.00076 -0.00076 2.29019 A7 1.57568 0.00001 0.00000 -0.00018 -0.00018 1.57551 A8 1.53515 -0.00002 0.00000 -0.00072 -0.00072 1.53442 A9 2.19630 -0.00002 0.00000 -0.00102 -0.00102 2.19528 A10 0.81329 0.00001 0.00000 -0.00042 -0.00042 0.81286 A11 2.21005 0.00000 0.00000 -0.00041 -0.00041 2.20964 A12 1.88554 -0.00001 0.00000 -0.00020 -0.00020 1.88534 A13 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-0.00042 1.18385 D143 -0.86800 -0.00001 0.00000 -0.00032 -0.00032 -0.86832 D144 -1.18390 -0.00001 0.00000 -0.00023 -0.00023 -1.18413 D145 -2.89568 0.00002 0.00000 -0.00057 -0.00057 -2.89626 D146 0.00157 -0.00002 0.00000 -0.00102 -0.00102 0.00055 D147 2.02811 -0.00003 0.00000 0.00004 0.00004 2.02815 D148 1.71221 -0.00003 0.00000 0.00013 0.00013 1.71234 D149 0.00042 -0.00001 0.00000 -0.00021 -0.00021 0.00021 D150 2.89767 -0.00004 0.00000 -0.00066 -0.00066 2.89702 D151 -1.05584 0.00000 0.00000 0.00016 0.00016 -1.05568 D152 -2.95605 -0.00001 0.00000 -0.00113 -0.00114 -2.95719 D153 0.60785 0.00002 0.00000 0.00126 0.00126 0.60911 D154 1.83962 -0.00003 0.00000 -0.00030 -0.00030 1.83932 D155 -0.06060 -0.00004 0.00000 -0.00160 -0.00160 -0.06220 D156 -2.77988 -0.00001 0.00000 0.00079 0.00079 -2.77908 D157 1.16898 -0.00001 0.00000 0.00017 0.00017 1.16916 D158 -3.04697 0.00001 0.00000 0.00051 0.00051 -3.04646 D159 -1.03797 0.00002 0.00000 0.00074 0.00074 -1.03724 D160 1.27193 0.00000 0.00000 0.00049 0.00049 1.27242 D161 -2.94402 0.00001 0.00000 0.00083 0.00083 -2.94320 D162 -0.93503 0.00002 0.00000 0.00106 0.00106 -0.93397 D163 1.57622 0.00000 0.00000 0.00022 0.00022 1.57644 D164 -2.63974 0.00001 0.00000 0.00055 0.00055 -2.63918 D165 -0.63074 0.00003 0.00000 0.00078 0.00078 -0.62996 D166 -0.57091 -0.00003 0.00000 -0.00145 -0.00145 -0.57236 D167 1.49632 -0.00002 0.00000 -0.00112 -0.00112 1.49521 D168 -2.77787 0.00000 0.00000 -0.00089 -0.00089 -2.77875 D169 2.97652 0.00000 0.00000 0.00070 0.00070 2.97722 D170 -1.23943 0.00001 0.00000 0.00103 0.00103 -1.23841 D171 0.76956 0.00002 0.00000 0.00126 0.00126 0.77082 D172 -0.00257 0.00001 0.00000 0.00129 0.00129 -0.00128 D173 -2.04391 0.00000 0.00000 0.00128 0.00128 -2.04263 D174 2.20168 -0.00002 0.00000 0.00091 0.00091 2.20259 D175 2.03828 0.00003 0.00000 0.00152 0.00152 2.03980 D176 -0.00306 0.00002 0.00000 0.00150 0.00150 -0.00156 D177 -2.04066 0.00000 0.00000 0.00114 0.00114 -2.03952 D178 -2.20678 0.00003 0.00000 0.00118 0.00118 -2.20560 D179 2.03506 0.00002 0.00000 0.00117 0.00117 2.03623 D180 -0.00253 0.00000 0.00000 0.00081 0.00081 -0.00173 D181 -0.77333 0.00000 0.00000 -0.00044 -0.00044 -0.77377 D182 -1.34651 0.00000 0.00000 -0.00035 -0.00035 -1.34686 D183 -0.39580 0.00002 0.00000 -0.00014 -0.00014 -0.39594 D184 1.44167 -0.00001 0.00000 -0.00043 -0.00043 1.44124 D185 0.86849 -0.00001 0.00000 -0.00034 -0.00034 0.86815 D186 1.81920 0.00001 0.00000 -0.00013 -0.00013 1.81907 D187 -2.77963 -0.00001 0.00000 -0.00070 -0.00070 -2.78033 D188 2.93037 -0.00001 0.00000 -0.00061 -0.00061 2.92977 D189 -2.40210 0.00001 0.00000 -0.00040 -0.00040 -2.40250 D190 0.77661 -0.00002 0.00000 -0.00114 -0.00114 0.77547 D191 1.35000 0.00000 0.00000 -0.00116 -0.00116 1.34884 D192 0.39859 -0.00002 0.00000 -0.00118 -0.00118 0.39741 D193 -1.43854 -0.00001 0.00000 -0.00085 -0.00085 -1.43939 D194 -0.86514 0.00001 0.00000 -0.00086 -0.00086 -0.86601 D195 -1.81655 -0.00001 0.00000 -0.00089 -0.00089 -1.81744 D196 2.78311 -0.00001 0.00000 -0.00123 -0.00123 2.78188 D197 -2.92668 0.00000 0.00000 -0.00125 -0.00125 -2.92793 D198 2.40509 -0.00002 0.00000 -0.00127 -0.00127 2.40382 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002901 0.001800 NO RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-1.527060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380667 0.687341 -1.141224 2 1 0 0.070705 1.321339 -1.936561 3 6 0 0.381720 -0.685819 -1.142314 4 1 0 0.070091 -1.319406 -1.937267 5 6 0 1.433888 1.145155 -0.205223 6 6 0 1.434258 -1.144021 -0.206266 7 8 0 1.963278 0.000504 0.392061 8 8 0 1.814270 -2.238558 0.070299 9 8 0 1.813946 2.239651 0.071330 10 6 0 -1.375907 1.362178 0.108337 11 1 0 -1.247565 2.422331 -0.005954 12 6 0 -2.302542 0.697744 -0.651329 13 1 0 -2.859832 1.223771 -1.402560 14 6 0 -2.302853 -0.699876 -0.650358 15 1 0 -2.860205 -1.226741 -1.400956 16 6 0 -1.377103 -1.363727 0.110601 17 1 0 -1.247922 -2.423854 -0.002931 18 6 0 -0.943898 0.779426 1.442902 19 6 0 -0.943632 -0.779445 1.443810 20 1 0 -1.672865 1.123950 2.168631 21 1 0 0.007737 1.178266 1.758534 22 1 0 -1.671346 -1.123468 2.171069 23 1 0 0.008492 -1.178151 1.758198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063292 0.000000 3 C 1.373160 2.180880 0.000000 4 H 2.181095 2.640745 1.063247 0.000000 5 C 1.481542 2.210620 2.310338 3.306657 0.000000 6 C 2.310430 3.306236 1.481206 2.210899 2.289176 7 O 2.308109 3.278555 2.307959 3.279038 1.395431 8 O 3.476189 4.443014 2.435905 2.813774 3.416155 9 O 2.436030 2.813150 3.476000 4.443240 1.191154 10 C 2.258841 2.505188 2.974504 3.669646 2.835554 11 H 2.636317 2.584040 3.688696 4.412118 2.976756 12 C 2.727585 2.770017 3.059506 3.369261 3.789472 13 H 3.294980 2.980390 3.771197 3.916390 4.458232 14 C 3.060490 3.372448 2.729314 2.769624 4.191124 15 H 3.772853 3.920436 3.296904 2.980412 5.049248 16 C 2.977196 3.673771 2.263363 2.508006 3.780992 17 H 3.691551 4.416353 2.640965 2.588169 4.468876 18 C 2.905281 3.569854 3.253851 4.105948 2.916151 19 C 3.253864 4.107199 2.907467 3.570837 3.475053 20 H 3.919536 4.464483 4.296387 5.085891 3.909930 21 H 2.964571 3.698400 3.468371 4.461076 2.427209 22 H 4.296635 5.087676 3.922388 4.466477 4.520607 23 H 3.467740 4.461229 2.965580 3.698677 3.359245 6 7 8 9 10 6 C 0.000000 7 O 1.395634 0.000000 8 O 1.191180 2.266965 0.000000 9 O 3.416205 2.266925 4.478209 0.000000 10 C 3.778497 3.617294 4.810819 3.308548 0.000000 11 H 4.466673 4.041432 5.577144 3.067930 1.073992 12 C 4.189733 4.446575 5.107912 4.454794 1.370117 13 H 5.047452 5.289560 6.000356 5.004854 2.122263 14 C 3.789523 4.447139 4.453941 5.109764 2.384725 15 H 4.458312 5.290278 5.003907 6.002599 3.344191 16 C 2.837680 3.619183 3.309353 4.813384 2.725906 17 H 2.978827 4.042936 3.068667 5.579322 3.789829 18 C 3.474914 3.187892 4.312744 3.408690 1.518978 19 C 2.917196 3.188200 3.409042 4.313105 2.560644 20 H 4.520846 4.199985 5.279164 4.219160 2.095172 21 H 3.359824 2.660547 4.217628 2.689905 2.161352 22 H 3.911128 4.199842 4.219737 5.278895 3.243545 23 H 2.427570 2.660215 2.689665 4.217411 3.330447 11 12 13 14 15 11 H 0.000000 12 C 2.122189 0.000000 13 H 2.446724 1.073137 0.000000 14 C 3.358134 1.397620 2.139264 0.000000 15 H 4.226389 2.139292 2.450512 1.073139 0.000000 16 C 3.790066 2.384667 3.344142 1.369953 2.122066 17 H 4.846186 3.358127 4.226391 2.122296 2.446837 18 C 2.211455 2.497677 3.459032 2.901177 3.972968 19 C 3.527827 2.901437 3.973225 2.497870 3.459194 20 H 2.568170 2.920671 3.764606 3.416127 4.435931 21 H 2.497379 3.372793 4.268201 3.830014 4.898115 22 H 4.182309 3.417770 4.437663 2.922102 3.766088 23 H 4.201593 3.829581 4.897643 3.372270 4.267557 16 17 18 19 20 16 C 0.000000 17 H 1.073986 0.000000 18 C 2.560429 3.527586 0.000000 19 C 1.518792 2.211274 1.558871 0.000000 20 H 3.242145 4.181288 1.084792 2.163345 0.000000 21 H 3.330945 4.201750 1.079030 2.199270 1.730767 22 H 2.095193 2.568378 2.163426 1.084815 2.247420 23 H 2.160761 2.496383 2.199674 1.079049 2.880120 21 22 23 21 H 0.000000 22 H 2.878799 0.000000 23 H 2.356417 1.730696 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 -0.386745 -0.686937 -1.141684 2 1 0 -0.078512 -1.321380 -1.937337 3 6 0 -0.386151 0.686223 -1.142902 4 1 0 -0.074729 1.319362 -1.938293 5 6 0 -1.439375 -1.143399 -0.204358 6 6 0 -1.436998 1.145776 -0.205618 7 8 0 -1.966663 0.001943 0.393461 8 8 0 -1.815359 2.240794 0.071306 9 8 0 -1.820410 -2.237412 0.072760 10 6 0 1.370537 -1.363766 0.105804 11 1 0 1.240783 -2.423775 -0.008231 12 6 0 2.297044 -0.700516 -0.655052 13 1 0 2.852788 -1.227281 -1.406910 14 6 0 2.299034 0.697103 -0.654213 15 1 0 2.856105 1.223229 -1.405539 16 6 0 1.375008 1.362136 0.107808 17 1 0 1.246962 2.422406 -0.005666 18 6 0 0.940852 -0.780371 1.440838 19 6 0 0.942458 0.778499 1.441599 20 1 0 1.670288 -1.125703 2.165712 21 1 0 -0.010877 -1.178039 1.757666 22 1 0 1.671469 1.121715 2.167939 23 1 0 -0.008803 1.178377 1.757108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022726 0.9006231 0.6864021 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2329527755 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603589615 A.U. after 10 cycles Convg = 0.7924D-08 -V/T = 2.0019 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 0.000012654 -0.000065741 -0.000123702 2 1 -0.000034285 0.000014166 -0.000023585 3 6 -0.000113743 0.000007528 0.000042877 4 1 0.000016210 -0.000021148 -0.000025634 5 6 -0.000021079 -0.000075365 0.000071306 6 6 -0.000051410 0.000036723 0.000072982 7 8 0.000121098 0.000009610 0.000019019 8 8 -0.000002356 0.000016521 -0.000008000 9 8 -0.000031835 -0.000009111 0.000004499 10 6 -0.000025847 0.000008184 0.000041492 11 1 0.000048756 -0.000005338 0.000017755 12 6 -0.000086540 -0.000051755 0.000096575 13 1 0.000099297 0.000019604 -0.000061840 14 6 -0.000091392 0.000051110 0.000083132 15 1 0.000095179 -0.000011591 -0.000064544 16 6 0.000081826 0.000046907 -0.000054444 17 1 0.000027559 0.000012675 -0.000012850 18 6 -0.000041847 -0.000012246 0.000102135 19 6 -0.000032910 -0.000040211 0.000061100 20 1 0.000007879 -0.000003352 0.000004445 21 1 0.000006491 0.000001462 -0.000135519 22 1 -0.000000718 0.000006946 -0.000005225 23 1 0.000017013 0.000064421 -0.000101975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135519 RMS 0.000055184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057336 RMS 0.000012104 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 --- -0.02390 0.00447 0.00842 0.01198 0.01444 Eigenvalues --- 0.01763 0.02138 0.02145 0.02274 0.02537 Eigenvalues --- 0.02880 0.03004 0.03043 0.03059 0.03159 Eigenvalues --- 0.03286 0.03431 0.03527 0.03645 0.03844 Eigenvalues --- 0.04015 0.04148 0.04432 0.04957 0.05275 Eigenvalues --- 0.05337 0.06009 0.06705 0.06767 0.07383 Eigenvalues --- 0.07524 0.07708 0.07945 0.08407 0.08919 Eigenvalues --- 0.09586 0.11275 0.13170 0.13397 0.13481 Eigenvalues --- 0.14937 0.17328 0.17367 0.19980 0.25037 Eigenvalues --- 0.25276 0.27398 0.28455 0.28714 0.29407 Eigenvalues --- 0.30073 0.30467 0.30772 0.33581 0.35445 Eigenvalues --- 0.35446 0.36440 0.36868 0.36869 0.37793 Eigenvalues --- 0.45949 0.90248 0.90276 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 R18 1 0.34360 0.32074 0.23667 0.21632 0.16677 R7 R22 R15 D2 D6 1 0.16209 0.15815 0.15423 0.14882 -0.14145 RFO step: Lambda0=1.360641782D-08 Lambda=-1.54422136D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033271 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00933 0.00001 0.00000 0.00007 0.00007 2.00940 R2 2.59490 -0.00006 0.00000 -0.00007 -0.00007 2.59482 R3 2.79971 0.00003 0.00000 -0.00007 -0.00007 2.79964 R4 4.26859 0.00001 0.00000 0.00129 0.00129 4.26988 R5 4.98192 0.00000 0.00000 -0.00034 -0.00034 4.98157 R6 5.15439 -0.00001 0.00000 0.00015 0.00015 5.15454 R7 4.73412 0.00002 0.00000 0.00219 0.00219 4.73630 R8 5.23457 -0.00001 0.00000 0.00109 0.00109 5.23567 R9 2.00925 0.00001 0.00000 0.00006 0.00006 2.00931 R10 2.79907 0.00003 0.00000 0.00030 0.00030 2.79937 R11 5.15766 -0.00002 0.00000 -0.00083 -0.00083 5.15683 R12 4.27714 -0.00002 0.00000 -0.00217 -0.00217 4.27497 R13 4.99070 -0.00003 0.00000 -0.00264 -0.00264 4.98806 R14 5.23383 0.00000 0.00000 0.00078 0.00078 5.23461 R15 4.73944 -0.00001 0.00000 -0.00063 -0.00063 4.73881 R16 2.63698 -0.00003 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D178 -2.20560 0.00002 0.00000 0.00111 0.00111 -2.20449 D179 2.03623 0.00001 0.00000 0.00080 0.00080 2.03703 D180 -0.00173 0.00001 0.00000 0.00046 0.00046 -0.00127 D181 -0.77377 0.00000 0.00000 0.00016 0.00016 -0.77360 D182 -1.34686 0.00000 0.00000 -0.00002 -0.00002 -1.34688 D183 -0.39594 0.00001 0.00000 0.00072 0.00072 -0.39522 D184 1.44124 -0.00002 0.00000 -0.00024 -0.00024 1.44100 D185 0.86815 -0.00001 0.00000 -0.00042 -0.00042 0.86773 D186 1.81907 -0.00001 0.00000 0.00032 0.00032 1.81939 D187 -2.78033 -0.00001 0.00000 -0.00010 -0.00010 -2.78043 D188 2.92977 0.00000 0.00000 -0.00028 -0.00028 2.92949 D189 -2.40250 0.00000 0.00000 0.00046 0.00046 -2.40204 D190 0.77547 -0.00001 0.00000 -0.00071 -0.00071 0.77475 D191 1.34884 -0.00001 0.00000 -0.00056 -0.00056 1.34828 D192 0.39741 -0.00001 0.00000 -0.00100 -0.00100 0.39641 D193 -1.43939 0.00000 0.00000 -0.00020 -0.00020 -1.43958 D194 -0.86601 0.00000 0.00000 -0.00005 -0.00005 -0.86606 D195 -1.81744 0.00000 0.00000 -0.00048 -0.00048 -1.81792 D196 2.78188 0.00000 0.00000 -0.00046 -0.00046 2.78142 D197 -2.92793 0.00000 0.00000 -0.00031 -0.00031 -2.92824 D198 2.40382 0.00000 0.00000 -0.00074 -0.00074 2.40308 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002507 0.001800 NO RMS Displacement 0.000333 0.001200 YES Predicted change in Energy=-7.653215D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380338 0.686989 -1.141496 2 1 0 0.070761 1.320966 -1.937051 3 6 0 0.381154 -0.686132 -1.142168 4 1 0 0.070193 -1.319854 -1.937318 5 6 0 1.433309 1.144981 -0.205358 6 6 0 1.433920 -1.144031 -0.205978 7 8 0 1.963321 0.000601 0.391766 8 8 0 1.813826 -2.238473 0.070994 9 8 0 1.812620 2.239644 0.071583 10 6 0 -1.376344 1.362265 0.108906 11 1 0 -1.247109 2.422242 -0.005924 12 6 0 -2.302836 0.697883 -0.650972 13 1 0 -2.859210 1.223910 -1.402887 14 6 0 -2.302981 -0.699706 -0.650243 15 1 0 -2.859360 -1.226394 -1.401691 16 6 0 -1.376719 -1.363398 0.110355 17 1 0 -1.247295 -2.423489 -0.003275 18 6 0 -0.943842 0.779459 1.443207 19 6 0 -0.943629 -0.779391 1.443855 20 1 0 -1.672237 1.124058 2.169474 21 1 0 0.008129 1.178009 1.758176 22 1 0 -1.671299 -1.123696 2.170986 23 1 0 0.008675 -1.177850 1.757887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063331 0.000000 3 C 1.373121 2.180969 0.000000 4 H 2.181041 2.640820 1.063280 0.000000 5 C 1.481506 2.210491 2.310328 3.306536 0.000000 6 C 2.310382 3.306211 1.481364 2.210928 2.289013 7 O 2.308215 3.278496 2.308204 3.279049 1.395376 8 O 3.476111 4.442986 2.435995 2.813793 3.415981 9 O 2.435925 2.812943 3.475982 4.443170 1.191159 10 C 2.259521 2.506344 2.974881 3.670594 2.835512 11 H 2.636135 2.584345 3.688398 4.412351 2.975872 12 C 2.727665 2.770595 3.059505 3.370047 3.789096 13 H 3.294128 2.979846 3.770437 3.916344 4.457132 14 C 3.060139 3.372483 2.728875 2.770037 4.190544 15 H 3.771521 3.919345 3.295477 2.979582 5.047934 16 C 2.976317 3.673266 2.262216 2.507671 3.779934 17 H 3.690502 4.415621 2.639570 2.587336 4.467712 18 C 2.905631 3.570546 3.253880 4.106498 2.915857 19 C 3.253797 4.107434 2.907105 3.571031 3.474615 20 H 3.920028 4.465463 4.296530 5.086699 3.909563 21 H 2.964412 3.698522 3.467876 4.460924 2.426458 22 H 4.296549 5.087939 3.921864 4.466479 4.520233 23 H 3.467302 4.460999 2.964936 3.698444 3.358491 6 7 8 9 10 6 C 0.000000 7 O 1.395617 0.000000 8 O 1.191153 2.266869 0.000000 9 O 3.416096 2.266835 4.478117 0.000000 10 C 3.778658 3.617665 4.810814 3.307669 0.000000 11 H 4.466122 4.040960 5.576513 3.066152 1.073982 12 C 4.189751 4.446751 5.107869 4.453772 1.370112 13 H 5.046851 5.289052 5.999807 5.003176 2.122158 14 C 3.789357 4.447195 4.453773 5.108716 2.384677 15 H 4.457439 5.289636 5.003176 6.000945 3.344009 16 C 2.836878 3.618777 3.308607 4.811995 2.725664 17 H 2.977753 4.042316 3.067606 5.577946 3.789613 18 C 3.474677 3.188063 4.312263 3.407576 1.518907 19 C 2.916788 3.188359 3.408405 4.312147 2.560473 20 H 4.520533 4.199962 5.278529 4.217808 2.095288 21 H 3.358966 2.660102 4.216571 2.688467 2.161205 22 H 3.910596 4.200016 4.218861 5.277996 3.243328 23 H 2.426774 2.660014 2.688698 4.216291 3.330105 11 12 13 14 15 11 H 0.000000 12 C 2.122277 0.000000 13 H 2.446707 1.073142 0.000000 14 C 3.358060 1.397588 2.139197 0.000000 15 H 4.226116 2.139191 2.450304 1.073141 0.000000 16 C 3.789642 2.384573 3.343927 1.370021 2.122093 17 H 4.845731 3.358071 4.226193 2.122374 2.446908 18 C 2.211490 2.497820 3.459252 2.901331 3.973172 19 C 3.527664 2.901393 3.973237 2.497886 3.459331 20 H 2.568729 2.921334 3.765719 3.416834 4.437015 21 H 2.497156 3.372695 4.268028 3.829820 4.897796 22 H 4.182410 3.417665 4.437900 2.922006 3.766438 23 H 4.201034 3.829368 4.897317 3.372161 4.267425 16 17 18 19 20 16 C 0.000000 17 H 1.073990 0.000000 18 C 2.560413 3.527501 0.000000 19 C 1.518833 2.211211 1.558850 0.000000 20 H 3.242644 4.181686 1.084791 2.163449 0.000000 21 H 3.330446 4.201141 1.079025 2.199103 1.730811 22 H 2.095337 2.568394 2.163529 1.084790 2.247755 23 H 2.160580 2.496150 2.199403 1.079013 2.879871 21 22 23 21 H 0.000000 22 H 2.879017 0.000000 23 H 2.355859 1.730866 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 -0.386269 -0.686705 -1.142120 2 1 0 -0.078074 -1.320948 -1.938001 3 6 0 -0.386085 0.686415 -1.142860 4 1 0 -0.075580 1.319871 -1.938401 5 6 0 -1.438492 -1.143883 -0.204744 6 6 0 -1.437434 1.145129 -0.205478 7 8 0 -1.966979 0.000913 0.392934 8 8 0 -1.816222 2.239861 0.071877 9 8 0 -1.818280 -2.238256 0.072691 10 6 0 1.371363 -1.363201 0.106286 11 1 0 1.241223 -2.423088 -0.008342 12 6 0 2.297461 -0.699532 -0.654695 13 1 0 2.852582 -1.226002 -1.407227 14 6 0 2.298626 0.698056 -0.654037 15 1 0 2.854520 1.224301 -1.406154 16 6 0 1.373727 1.362462 0.107596 17 1 0 1.244945 2.422641 -0.005937 18 6 0 0.940828 -0.780013 1.441056 19 6 0 0.941752 0.778837 1.441625 20 1 0 1.669810 -1.125107 2.166498 21 1 0 -0.011069 -1.177853 1.757145 22 1 0 1.670513 1.122648 2.167898 23 1 0 -0.009897 1.178006 1.756737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2023026 0.9008007 0.6865394 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2710239416 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603590643 A.U. after 10 cycles Convg = 0.5943D-08 -V/T = 2.0019 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 0.000042008 0.000034004 -0.000082134 2 1 -0.000074164 -0.000006761 0.000008908 3 6 -0.000066258 -0.000054162 0.000077833 4 1 0.000001697 -0.000019836 -0.000006450 5 6 -0.000025345 -0.000004413 0.000048687 6 6 -0.000031211 0.000035273 0.000039767 7 8 0.000042588 -0.000028220 0.000002009 8 8 -0.000001704 -0.000032143 -0.000015075 9 8 -0.000000699 0.000019200 -0.000005894 10 6 0.000074068 0.000020248 -0.000038488 11 1 0.000001719 0.000003147 0.000047445 12 6 -0.000042639 -0.000039671 0.000054786 13 1 0.000052605 0.000020561 -0.000025334 14 6 -0.000004687 0.000053336 0.000017397 15 1 0.000046472 -0.000020783 -0.000021995 16 6 0.000030669 -0.000003859 -0.000013230 17 1 0.000020523 0.000013032 -0.000019126 18 6 -0.000047867 -0.000015623 0.000094543 19 6 -0.000013720 -0.000025260 0.000000637 20 1 0.000002242 -0.000007277 0.000000153 21 1 -0.000014278 0.000025932 -0.000117586 22 1 0.000002365 0.000003643 -0.000000301 23 1 0.000005614 0.000029631 -0.000046552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117586 RMS 0.000037798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026203 RMS 0.000007475 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 --- -0.02277 0.00385 0.00745 0.00999 0.01441 Eigenvalues --- 0.01766 0.02132 0.02146 0.02170 0.02518 Eigenvalues --- 0.02832 0.03004 0.03023 0.03061 0.03158 Eigenvalues --- 0.03291 0.03431 0.03518 0.03645 0.03845 Eigenvalues --- 0.04020 0.04150 0.04427 0.04955 0.05275 Eigenvalues --- 0.05320 0.06006 0.06701 0.06768 0.07382 Eigenvalues --- 0.07522 0.07680 0.07941 0.08404 0.08879 Eigenvalues --- 0.09585 0.11282 0.13171 0.13432 0.13484 Eigenvalues --- 0.14933 0.17328 0.17403 0.19965 0.25031 Eigenvalues --- 0.25282 0.27386 0.28463 0.28716 0.29412 Eigenvalues --- 0.30072 0.30465 0.30782 0.33586 0.35446 Eigenvalues --- 0.35446 0.36436 0.36868 0.36869 0.37820 Eigenvalues --- 0.45977 0.90239 0.90270 Eigenvectors required to have negative eigenvalues: R4 R12 R5 R13 R15 1 0.33807 0.33310 0.23427 0.22419 0.17208 R22 R18 R7 D2 D27 1 0.16706 0.16544 0.16177 0.14682 -0.14170 RFO step: Lambda0=3.380570089D-09 Lambda=-8.16831630D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034752 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00940 0.00001 0.00000 -0.00001 -0.00001 2.00940 R2 2.59482 0.00003 0.00000 0.00001 0.00001 2.59483 R3 2.79964 0.00000 0.00000 -0.00016 -0.00016 2.79948 R4 4.26988 0.00000 0.00000 0.00185 0.00185 4.27173 R5 4.98157 0.00000 0.00000 0.00159 0.00159 4.98316 R6 5.15454 -0.00001 0.00000 0.00011 0.00011 5.15465 R7 4.73630 -0.00001 0.00000 0.00065 0.00065 4.73695 R8 5.23567 -0.00002 0.00000 -0.00123 -0.00123 5.23443 R9 2.00931 0.00001 0.00000 0.00003 0.00003 2.00934 R10 2.79937 0.00000 0.00000 0.00016 0.00016 2.79953 R11 5.15683 -0.00002 0.00000 -0.00165 -0.00165 5.15517 R12 4.27497 -0.00001 0.00000 -0.00267 -0.00267 4.27230 R13 4.98806 -0.00002 0.00000 -0.00295 -0.00295 4.98512 R14 5.23461 -0.00001 0.00000 -0.00099 -0.00099 5.23362 R15 4.73881 -0.00001 0.00000 -0.00216 -0.00216 4.73665 R16 2.63688 0.00002 0.00000 0.00015 0.00015 2.63702 R17 2.25096 0.00001 0.00000 0.00003 0.00003 2.25099 R18 5.35834 -0.00001 0.00000 0.00048 0.00048 5.35882 R19 4.58534 -0.00002 0.00000 -0.00113 -0.00113 4.58421 R20 2.63733 0.00000 0.00000 -0.00008 -0.00008 2.63726 R21 2.25095 0.00002 0.00000 0.00000 0.00000 2.25096 R22 5.36092 -0.00001 0.00000 -0.00175 -0.00175 5.35917 R23 4.58594 -0.00001 0.00000 -0.00171 -0.00171 4.58423 R24 5.02686 0.00001 0.00000 -0.00031 -0.00031 5.02656 R25 5.02670 0.00000 0.00000 -0.00096 -0.00096 5.02574 R26 5.08090 0.00000 0.00000 -0.00147 -0.00147 5.07943 R27 5.08047 0.00000 0.00000 -0.00206 -0.00206 5.07841 R28 2.02953 0.00000 0.00000 -0.00002 -0.00001 2.02952 R29 2.58914 0.00000 0.00000 -0.00019 -0.00019 2.58894 R30 2.87032 -0.00001 0.00000 -0.00016 -0.00016 2.87016 R31 2.02794 0.00000 0.00000 0.00001 0.00001 2.02795 R32 2.64106 0.00000 0.00000 0.00011 0.00011 2.64117 R33 2.02794 0.00000 0.00000 0.00001 0.00001 2.02795 R34 2.58897 0.00000 0.00000 -0.00003 -0.00003 2.58894 R35 2.02955 0.00000 0.00000 -0.00001 -0.00001 2.02953 R36 2.87018 -0.00001 0.00000 0.00004 0.00004 2.87022 R37 2.94580 0.00000 0.00000 -0.00001 -0.00001 2.94579 R38 2.04996 0.00000 0.00000 0.00001 0.00001 2.04997 R39 2.03906 -0.00002 0.00000 -0.00001 -0.00001 2.03905 R40 2.04996 0.00000 0.00000 -0.00003 -0.00003 2.04993 R41 2.03904 -0.00001 0.00000 -0.00004 -0.00004 2.03900 A1 2.20934 0.00000 0.00000 0.00024 0.00024 2.20958 A2 2.08905 0.00001 0.00000 0.00029 0.00029 2.08934 A3 1.31821 0.00000 0.00000 -0.00028 -0.00028 1.31792 A4 1.88497 0.00000 0.00000 0.00012 0.00012 1.88508 A5 1.87506 0.00000 0.00000 -0.00032 -0.00032 1.87474 A6 2.29006 0.00000 0.00000 -0.00046 -0.00046 2.28960 A7 1.57546 0.00000 0.00000 -0.00014 -0.00014 1.57532 A8 1.53388 -0.00001 0.00000 -0.00050 -0.00050 1.53338 A9 2.19479 0.00000 0.00000 -0.00045 -0.00045 2.19434 A10 0.81291 0.00000 0.00000 -0.00010 -0.00010 0.81281 A11 2.20955 0.00000 0.00000 0.00002 0.00002 2.20958 A12 1.88517 0.00000 0.00000 -0.00008 -0.00008 1.88509 A13 1.57510 0.00000 0.00000 0.00016 0.00016 1.57526 A14 1.87407 0.00000 0.00000 0.00039 0.00039 1.87447 A15 2.28845 0.00000 0.00000 0.00067 0.00067 2.28912 A16 2.09004 0.00000 0.00000 -0.00029 -0.00029 2.08975 A17 1.31806 0.00000 0.00000 -0.00017 -0.00017 1.31790 A18 2.19390 0.00000 0.00000 0.00033 0.00033 2.19423 A19 1.53310 0.00000 0.00000 0.00013 0.00013 1.53322 A20 0.81224 0.00001 0.00000 0.00038 0.00038 0.81261 A21 1.86172 0.00000 0.00000 0.00000 0.00000 1.86171 A22 2.28807 -0.00001 0.00000 -0.00002 -0.00002 2.28805 A23 1.66904 -0.00001 0.00000 0.00031 0.00031 1.66935 A24 2.13322 0.00001 0.00000 0.00002 0.00002 2.13324 A25 1.97337 0.00000 0.00000 0.00023 0.00023 1.97360 A26 1.79194 0.00000 0.00000 -0.00060 -0.00060 1.79134 A27 0.83291 -0.00001 0.00000 -0.00017 -0.00017 0.83274 A28 1.86162 0.00000 0.00000 0.00001 0.00001 1.86163 A29 2.28845 -0.00001 0.00000 -0.00016 -0.00016 2.28830 A30 1.66931 -0.00001 0.00000 -0.00010 -0.00010 1.66921 A31 2.13294 0.00001 0.00000 0.00015 0.00015 2.13309 A32 1.97304 0.00000 0.00000 0.00025 0.00025 1.97329 A33 1.79160 -0.00001 0.00000 0.00010 0.00010 1.79170 A34 0.83229 0.00000 0.00000 0.00030 0.00030 0.83259 A35 1.92332 0.00000 0.00000 0.00003 0.00003 1.92335 A36 1.87968 -0.00001 0.00000 -0.00024 -0.00024 1.87945 A37 1.87991 -0.00001 0.00000 -0.00018 -0.00018 1.87973 A38 0.91749 0.00000 0.00000 0.00014 0.00014 0.91762 A39 1.72145 0.00001 0.00000 -0.00039 -0.00039 1.72106 A40 0.84484 0.00001 0.00000 -0.00005 -0.00005 0.84479 A41 1.42984 0.00001 0.00000 0.00016 0.00016 1.42999 A42 2.14882 0.00001 0.00000 -0.00041 -0.00041 2.14841 A43 1.51531 0.00000 0.00000 -0.00020 -0.00020 1.51512 A44 2.17903 0.00000 0.00000 -0.00067 -0.00067 2.17836 A45 1.35493 0.00001 0.00000 -0.00025 -0.00025 1.35468 A46 2.09516 0.00001 0.00000 0.00028 0.00028 2.09543 A47 2.02457 -0.00001 0.00000 -0.00006 -0.00006 2.02451 A48 2.08713 -0.00001 0.00000 0.00024 0.00024 2.08737 A49 1.96704 -0.00002 0.00000 -0.00085 -0.00085 1.96618 A50 1.56700 0.00000 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D197 -2.92824 0.00001 0.00000 -0.00039 -0.00039 -2.92863 D198 2.40308 -0.00001 0.00000 -0.00081 -0.00081 2.40227 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002144 0.001800 NO RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-4.067521D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380227 0.686586 -1.141745 2 1 0 0.069977 1.320498 -1.937085 3 6 0 0.380618 -0.686541 -1.141784 4 1 0 0.069931 -1.320562 -1.936823 5 6 0 1.432914 1.144821 -0.205538 6 6 0 1.433589 -1.144245 -0.205594 7 8 0 1.963245 0.000505 0.391604 8 8 0 1.813379 -2.238698 0.071497 9 8 0 1.811809 2.239611 0.071533 10 6 0 -1.376878 1.362575 0.109452 11 1 0 -1.247280 2.422506 -0.005325 12 6 0 -2.302918 0.698152 -0.650758 13 1 0 -2.858545 1.224215 -1.403205 14 6 0 -2.302724 -0.699493 -0.650362 15 1 0 -2.858225 -1.226104 -1.402520 16 6 0 -1.376236 -1.363114 0.109996 17 1 0 -1.246672 -2.423169 -0.003737 18 6 0 -0.943824 0.779544 1.443378 19 6 0 -0.943415 -0.779300 1.443690 20 1 0 -1.671778 1.123912 2.170207 21 1 0 0.008269 1.178343 1.757636 22 1 0 -1.671063 -1.123903 2.170682 23 1 0 0.008983 -1.177549 1.757628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063328 0.000000 3 C 1.373127 2.181103 0.000000 4 H 2.181072 2.641060 1.063295 0.000000 5 C 1.481422 2.210591 2.310361 3.306536 0.000000 6 C 2.310388 3.306427 1.481450 2.210838 2.289067 7 O 2.308206 3.278664 2.308250 3.278937 1.395453 8 O 3.476086 4.443167 2.435990 2.813527 3.416096 9 O 2.435849 2.813058 3.476034 4.443250 1.191174 10 C 2.260502 2.506686 2.975443 3.671475 2.835765 11 H 2.636977 2.584818 3.688870 4.413195 2.975904 12 C 2.727722 2.769943 3.059387 3.370399 3.788690 13 H 3.293486 2.978345 3.769816 3.916199 4.456156 14 C 3.059558 3.371310 2.728001 2.769513 4.189791 15 H 3.770140 3.917309 3.293815 2.978003 5.046575 16 C 2.975447 3.672036 2.260805 2.506527 3.778971 17 H 3.689504 4.414346 2.638011 2.585732 4.466706 18 C 2.905962 3.570428 3.253708 4.106569 2.915688 19 C 3.253509 4.106793 2.906259 3.570393 3.474065 20 H 3.920587 4.465669 4.296435 5.086915 3.909439 21 H 2.964217 3.697970 3.467430 4.460646 2.425858 22 H 4.296258 5.087246 3.920856 4.465572 4.519757 23 H 3.466869 4.460366 2.964083 3.697721 3.357827 6 7 8 9 10 6 C 0.000000 7 O 1.395577 0.000000 8 O 1.191154 2.266928 0.000000 9 O 3.416187 2.266931 4.478310 0.000000 10 C 3.779170 3.618185 4.811274 3.307319 0.000000 11 H 4.466417 4.041177 5.576770 3.065516 1.073975 12 C 4.189759 4.446727 5.107900 4.452953 1.370011 13 H 5.046414 5.288522 5.999450 5.001809 2.121936 14 C 3.788886 4.446817 4.453374 5.107725 2.384666 15 H 4.456344 5.288669 5.002196 5.999436 3.343906 16 C 2.835951 3.618134 3.307836 4.810899 2.725689 17 H 2.976608 4.041542 3.066530 5.576872 3.789674 18 C 3.474503 3.188131 4.312078 3.406945 1.518822 19 C 2.916071 3.188048 3.407737 4.311369 2.560412 20 H 4.520207 4.199865 5.278073 4.217179 2.095384 21 H 3.358605 2.659939 4.216356 2.687376 2.160806 22 H 3.909727 4.199715 4.217900 5.277315 3.243114 23 H 2.425871 2.659506 2.687921 4.215458 3.330064 11 12 13 14 15 11 H 0.000000 12 C 2.122346 0.000000 13 H 2.446660 1.073146 0.000000 14 C 3.358111 1.397645 2.139244 0.000000 15 H 4.226067 2.139222 2.450319 1.073146 0.000000 16 C 3.789570 2.384596 3.343843 1.370006 2.121972 17 H 4.845675 3.358115 4.226117 2.122364 2.446766 18 C 2.211368 2.497832 3.459324 2.901363 3.973247 19 C 3.527539 2.901348 3.973236 2.497827 3.459341 20 H 2.568945 2.921891 3.766663 3.417383 4.437860 21 H 2.496472 3.372318 4.267510 3.829544 4.897421 22 H 4.182297 3.417550 4.438068 2.921884 3.766639 23 H 4.200785 3.829290 4.897148 3.372083 4.267291 16 17 18 19 20 16 C 0.000000 17 H 1.073983 0.000000 18 C 2.560444 3.527496 0.000000 19 C 1.518853 2.211180 1.558844 0.000000 20 H 3.243010 4.181929 1.084798 2.163459 0.000000 21 H 3.330252 4.200977 1.079018 2.199234 1.730819 22 H 2.095370 2.568326 2.163552 1.084777 2.247815 23 H 2.160546 2.496126 2.199274 1.078991 2.879566 21 22 23 21 H 0.000000 22 H 2.879427 0.000000 23 H 2.355892 1.730909 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 0.385795 0.686500 -1.142494 2 1 0 0.076472 1.320445 -1.938169 3 6 0 0.386028 -0.686627 -1.142527 4 1 0 0.076120 -1.320615 -1.937896 5 6 0 1.437531 1.144618 -0.205161 6 6 0 1.437941 -1.144449 -0.205207 7 8 0 1.967089 0.000243 0.392555 8 8 0 1.817308 -2.238945 0.072296 9 8 0 1.816256 2.239365 0.072312 10 6 0 -1.372571 1.362698 0.106816 11 1 0 -1.242728 2.422613 -0.007826 12 6 0 -2.297873 0.698378 -0.654383 13 1 0 -2.852632 1.224503 -1.407428 14 6 0 -2.297841 -0.699266 -0.653982 15 1 0 -2.852596 -1.225816 -1.406733 16 6 0 -1.372246 -1.362991 0.107371 17 1 0 -1.242683 -2.423062 -0.006218 18 6 0 -0.941016 0.779622 1.441208 19 6 0 -0.940787 -0.779222 1.441526 20 1 0 -1.669709 1.124077 2.167254 21 1 0 0.010786 1.178312 1.756485 22 1 0 -1.669254 -1.123738 2.167739 23 1 0 0.011228 -1.177580 1.756487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022684 0.9010225 0.6866462 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3072499704 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -605.603591110 A.U. after 17 cycles Convg = 0.3929D-08 -V/T = 2.0019 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 0.000022837 0.000025220 -0.000038918 2 1 -0.000042998 -0.000017870 0.000005816 3 6 -0.000019896 -0.000026073 0.000030725 4 1 0.000005185 -0.000002920 -0.000015461 5 6 -0.000014883 -0.000003436 0.000002884 6 6 -0.000005450 0.000055027 -0.000002333 7 8 0.000028303 -0.000024837 0.000022195 8 8 -0.000001575 -0.000009839 -0.000004900 9 8 0.000017553 -0.000008636 0.000001042 10 6 0.000102884 -0.000004024 -0.000019288 11 1 -0.000015982 0.000004324 0.000031028 12 6 -0.000039810 -0.000064428 -0.000008909 13 1 0.000007472 0.000007612 -0.000003135 14 6 -0.000001047 0.000083239 -0.000041679 15 1 0.000005115 -0.000012081 0.000002454 16 6 0.000008275 -0.000014117 0.000058838 17 1 0.000018449 0.000006268 -0.000020896 18 6 -0.000048202 0.000004259 0.000093898 19 6 -0.000013246 -0.000014496 0.000004710 20 1 -0.000000552 -0.000001637 -0.000009129 21 1 -0.000014135 -0.000000110 -0.000072532 22 1 0.000002743 0.000006567 0.000005690 23 1 -0.000001038 0.000011987 -0.000022100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102884 RMS 0.000030039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042979 RMS 0.000005772 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02423 0.00390 0.00704 0.00905 0.01443 Eigenvalues --- 0.01768 0.02111 0.02144 0.02172 0.02500 Eigenvalues --- 0.02808 0.03001 0.03011 0.03060 0.03148 Eigenvalues --- 0.03291 0.03431 0.03517 0.03638 0.03845 Eigenvalues --- 0.04022 0.04141 0.04426 0.04954 0.05275 Eigenvalues --- 0.05320 0.06004 0.06701 0.06773 0.07381 Eigenvalues --- 0.07524 0.07676 0.07935 0.08397 0.08855 Eigenvalues --- 0.09584 0.11287 0.13171 0.13459 0.13495 Eigenvalues --- 0.14929 0.17326 0.17431 0.19962 0.25027 Eigenvalues --- 0.25287 0.27380 0.28469 0.28717 0.29419 Eigenvalues --- 0.30073 0.30464 0.30787 0.33591 0.35446 Eigenvalues --- 0.35447 0.36434 0.36868 0.36869 0.37841 Eigenvalues --- 0.46009 0.90230 0.90267 Eigenvectors required to have negative eigenvalues: R12 R4 R13 R5 R15 1 0.34081 0.33948 0.23235 0.23219 0.18351 R7 R22 R18 D2 D6 1 0.17348 0.17106 0.16734 0.14039 -0.13705 RFO step: Lambda0=7.916498469D-09 Lambda=-1.31118232D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008854 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00940 0.00000 0.00000 -0.00002 -0.00002 2.00938 R2 2.59483 -0.00001 0.00000 -0.00007 -0.00007 2.59476 R3 2.79948 0.00001 0.00000 -0.00001 -0.00001 2.79948 R4 4.27173 -0.00001 0.00000 0.00044 0.00044 4.27217 R5 4.98316 0.00000 0.00000 0.00061 0.00061 4.98377 R6 5.15465 0.00000 0.00000 0.00004 0.00004 5.15469 R7 4.73695 -0.00001 0.00000 -0.00011 -0.00011 4.73684 R8 5.23443 -0.00001 0.00000 -0.00068 -0.00068 5.23375 R9 2.00934 0.00000 0.00000 0.00001 0.00001 2.00934 R10 2.79953 0.00000 0.00000 -0.00001 -0.00001 2.79952 R11 5.15517 0.00000 0.00000 -0.00034 -0.00034 5.15484 R12 4.27230 0.00000 0.00000 -0.00025 -0.00025 4.27205 R13 4.98512 -0.00001 0.00000 -0.00063 -0.00063 4.98449 R14 5.23362 0.00000 0.00000 -0.00026 -0.00026 5.23336 R15 4.73665 0.00001 0.00000 -0.00016 -0.00016 4.73649 R16 2.63702 0.00000 0.00000 0.00004 0.00004 2.63707 R17 2.25099 0.00000 0.00000 -0.00001 -0.00001 2.25099 R18 5.35882 0.00000 0.00000 0.00010 0.00010 5.35892 R19 4.58421 0.00000 0.00000 -0.00015 -0.00015 4.58406 R20 2.63726 -0.00001 0.00000 -0.00007 -0.00007 2.63719 R21 2.25096 0.00001 0.00000 0.00001 0.00001 2.25096 R22 5.35917 0.00000 0.00000 -0.00023 -0.00023 5.35894 R23 4.58423 0.00000 0.00000 -0.00031 -0.00031 4.58392 R24 5.02656 0.00001 0.00000 0.00007 0.00007 5.02662 R25 5.02574 0.00000 0.00000 -0.00026 -0.00026 5.02547 R26 5.07943 0.00000 0.00000 -0.00028 -0.00028 5.07915 R27 5.07841 0.00000 0.00000 -0.00031 -0.00031 5.07810 R28 2.02952 0.00000 0.00000 0.00000 0.00000 2.02952 R29 2.58894 0.00003 0.00000 0.00000 0.00000 2.58894 R30 2.87016 0.00000 0.00000 -0.00002 -0.00002 2.87014 R31 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R32 2.64117 -0.00004 0.00000 -0.00003 -0.00003 2.64113 R33 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R34 2.58894 0.00003 0.00000 0.00003 0.00003 2.58896 R35 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R36 2.87022 -0.00001 0.00000 0.00000 0.00000 2.87021 R37 2.94579 -0.00001 0.00000 -0.00001 -0.00001 2.94578 R38 2.04997 -0.00001 0.00000 -0.00002 -0.00002 2.04995 R39 2.03905 -0.00001 0.00000 -0.00002 -0.00002 2.03902 R40 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R41 2.03900 -0.00001 0.00000 -0.00001 -0.00001 2.03899 A1 2.20958 -0.00001 0.00000 0.00000 0.00000 2.20958 A2 2.08934 0.00001 0.00000 0.00024 0.00024 2.08959 A3 1.31792 0.00000 0.00000 -0.00013 -0.00013 1.31780 A4 1.88508 0.00000 0.00000 0.00000 0.00000 1.88508 A5 1.87474 0.00000 0.00000 -0.00008 -0.00008 1.87466 A6 2.28960 0.00000 0.00000 -0.00014 -0.00014 2.28946 A7 1.57532 0.00000 0.00000 -0.00002 -0.00002 1.57530 A8 1.53338 0.00000 0.00000 -0.00012 -0.00012 1.53326 A9 2.19434 0.00000 0.00000 -0.00011 -0.00011 2.19423 A10 0.81281 0.00001 0.00000 -0.00004 -0.00004 0.81277 A11 2.20958 0.00000 0.00000 -0.00002 -0.00002 2.20955 A12 1.88509 0.00000 0.00000 -0.00002 -0.00002 1.88507 A13 1.57526 0.00000 0.00000 0.00003 0.00003 1.57529 A14 1.87447 0.00000 0.00000 0.00007 0.00007 1.87453 A15 2.28912 0.00000 0.00000 0.00014 0.00014 2.28925 A16 2.08975 0.00001 0.00000 0.00000 0.00000 2.08974 A17 1.31790 0.00000 0.00000 -0.00004 -0.00004 1.31786 A18 2.19423 0.00000 0.00000 0.00004 0.00004 2.19427 A19 1.53322 0.00000 0.00000 0.00001 0.00001 1.53323 A20 0.81261 0.00001 0.00000 0.00008 0.00008 0.81269 A21 1.86171 0.00000 0.00000 0.00004 0.00004 1.86175 A22 2.28805 0.00000 0.00000 0.00003 0.00003 2.28808 A23 1.66935 -0.00001 0.00000 0.00005 0.00005 1.66940 A24 2.13324 -0.00001 0.00000 -0.00006 -0.00006 2.13318 A25 1.97360 0.00000 0.00000 0.00002 0.00002 1.97362 A26 1.79134 0.00001 0.00000 -0.00005 -0.00005 1.79129 A27 0.83274 -0.00001 0.00000 -0.00009 -0.00009 0.83265 A28 1.86163 0.00001 0.00000 0.00007 0.00007 1.86170 A29 2.28830 -0.00001 0.00000 -0.00009 -0.00009 2.28821 A30 1.66921 0.00000 0.00000 0.00003 0.00003 1.66924 A31 2.13309 0.00000 0.00000 0.00001 0.00001 2.13310 A32 1.97329 0.00001 0.00000 0.00006 0.00006 1.97335 A33 1.79170 -0.00001 0.00000 -0.00003 -0.00003 1.79166 A34 0.83259 0.00000 0.00000 0.00004 0.00004 0.83263 A35 1.92335 -0.00001 0.00000 -0.00008 -0.00008 1.92327 A36 1.87945 0.00000 0.00000 -0.00005 -0.00005 1.87940 A37 1.87973 -0.00001 0.00000 -0.00005 -0.00005 1.87968 A38 0.91762 0.00000 0.00000 0.00003 0.00003 0.91765 A39 1.72106 0.00001 0.00000 0.00003 0.00003 1.72109 A40 0.84479 0.00001 0.00000 0.00005 0.00005 0.84484 A41 1.42999 0.00001 0.00000 0.00020 0.00020 1.43020 A42 2.14841 0.00001 0.00000 0.00006 0.00006 2.14847 A43 1.51512 0.00000 0.00000 0.00006 0.00006 1.51518 A44 2.17836 0.00000 0.00000 -0.00015 -0.00015 2.17821 A45 1.35468 0.00001 0.00000 0.00004 0.00004 1.35472 A46 2.09543 0.00000 0.00000 0.00004 0.00004 2.09548 A47 2.02451 0.00000 0.00000 -0.00011 -0.00011 2.02440 A48 2.08737 0.00000 0.00000 0.00007 0.00007 2.08744 A49 1.96618 0.00000 0.00000 -0.00019 -0.00019 1.96600 A50 1.56647 0.00000 0.00000 -0.00012 -0.00012 1.56635 A51 1.57859 0.00000 0.00000 -0.00021 -0.00021 1.57838 A52 1.79742 0.00000 0.00000 -0.00012 -0.00012 1.79730 A53 2.09590 0.00000 0.00000 -0.00003 -0.00003 2.09586 A54 2.07685 0.00000 0.00000 -0.00003 -0.00003 2.07682 A55 2.08343 0.00001 0.00000 0.00002 0.00002 2.08346 A56 1.56613 0.00001 0.00000 0.00011 0.00011 1.56625 A57 1.96626 0.00000 0.00000 -0.00022 -0.00022 1.96604 A58 1.79696 0.00000 0.00000 0.00015 0.00015 1.79711 A59 1.57865 -0.00001 0.00000 -0.00024 -0.00024 1.57841 A60 2.08340 0.00000 0.00000 0.00004 0.00004 2.08344 A61 2.07675 0.00000 0.00000 0.00001 0.00001 2.07676 A62 2.09596 -0.00001 0.00000 -0.00006 -0.00006 2.09590 A63 1.72108 0.00001 0.00000 0.00006 0.00006 1.72113 A64 0.84487 0.00000 0.00000 0.00004 0.00004 0.84491 A65 1.43102 -0.00001 0.00000 -0.00026 -0.00026 1.43076 A66 2.14851 0.00001 0.00000 0.00007 0.00007 2.14857 A67 2.17839 -0.00001 0.00000 -0.00004 -0.00004 2.17835 A68 1.51563 0.00000 0.00000 -0.00016 -0.00016 1.51547 A69 1.35483 0.00000 0.00000 0.00001 0.00001 1.35484 A70 2.09546 0.00000 0.00000 -0.00003 -0.00003 2.09543 A71 2.08733 0.00000 0.00000 0.00006 0.00006 2.08739 A72 2.02417 0.00000 0.00000 0.00006 0.00006 2.02423 A73 1.96505 0.00000 0.00000 -0.00002 -0.00002 1.96504 A74 1.84965 0.00000 0.00000 0.00004 0.00004 1.84969 A75 1.94496 -0.00001 0.00000 -0.00025 -0.00025 1.94471 A76 1.89388 0.00000 0.00000 0.00008 0.00008 1.89396 A77 1.94906 0.00000 0.00000 0.00007 0.00007 1.94913 A78 1.85423 0.00001 0.00000 0.00010 0.00010 1.85432 A79 1.96506 0.00000 0.00000 0.00000 0.00000 1.96506 A80 1.84962 0.00001 0.00000 0.00006 0.00006 1.84968 A81 1.94459 0.00000 0.00000 0.00000 0.00000 1.94459 A82 1.89402 0.00000 0.00000 -0.00003 -0.00003 1.89399 A83 1.94914 0.00000 0.00000 -0.00004 -0.00004 1.94911 A84 1.85442 0.00000 0.00000 0.00001 0.00001 1.85444 A85 1.85187 0.00001 0.00000 0.00020 0.00020 1.85208 A86 0.87552 0.00000 0.00000 0.00001 0.00001 0.87554 A87 1.91271 0.00001 0.00000 0.00011 0.00011 1.91281 A88 2.15964 0.00002 0.00000 0.00027 0.00027 2.15991 A89 1.85232 0.00000 0.00000 0.00007 0.00007 1.85239 A90 0.87550 0.00000 0.00000 0.00004 0.00004 0.87554 A91 1.91311 0.00001 0.00000 0.00012 0.00012 1.91323 A92 2.16004 0.00000 0.00000 0.00003 0.00003 2.16007 D1 -0.00102 0.00001 0.00000 0.00060 0.00060 -0.00042 D2 2.66935 0.00001 0.00000 0.00049 0.00049 2.66984 D3 -1.38020 0.00001 0.00000 0.00054 0.00054 -1.37966 D4 -1.81810 0.00000 0.00000 0.00051 0.00051 -1.81760 D5 -1.80924 0.00001 0.00000 0.00055 0.00055 -1.80869 D6 -2.67037 0.00000 0.00000 -0.00001 -0.00001 -2.67037 D7 -0.00001 0.00000 0.00000 -0.00011 -0.00011 -0.00012 D8 2.23363 0.00000 0.00000 -0.00006 -0.00006 2.23357 D9 1.79573 0.00000 0.00000 -0.00010 -0.00010 1.79564 D10 1.80459 0.00000 0.00000 -0.00005 -0.00005 1.80455 D11 1.81689 0.00000 0.00000 0.00016 0.00016 1.81705 D12 -1.79594 0.00000 0.00000 0.00005 0.00005 -1.79588 D13 0.43770 0.00001 0.00000 0.00010 0.00010 0.43780 D14 -0.00020 0.00000 0.00000 0.00007 0.00007 -0.00013 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0.00001 0.00000 0.00020 0.00020 2.03810 D180 -0.00048 0.00001 0.00000 0.00023 0.00023 -0.00026 D181 -0.77421 0.00000 0.00000 -0.00013 -0.00013 -0.77434 D182 -1.34767 0.00000 0.00000 -0.00017 -0.00017 -1.34784 D183 -0.39557 0.00000 0.00000 -0.00011 -0.00011 -0.39568 D184 1.44022 -0.00001 0.00000 -0.00029 -0.00029 1.43993 D185 0.86676 -0.00001 0.00000 -0.00034 -0.00034 0.86642 D186 1.81886 -0.00001 0.00000 -0.00027 -0.00027 1.81859 D187 -2.78108 0.00000 0.00000 -0.00009 -0.00009 -2.78117 D188 2.92865 0.00000 0.00000 -0.00014 -0.00014 2.92851 D189 -2.40243 0.00000 0.00000 -0.00008 -0.00008 -2.40251 D190 0.77413 0.00000 0.00000 -0.00015 -0.00015 0.77399 D191 1.34781 0.00000 0.00000 -0.00011 -0.00011 1.34770 D192 0.39553 -0.00001 0.00000 -0.00023 -0.00023 0.39529 D193 -1.44008 0.00000 0.00000 -0.00011 -0.00011 -1.44019 D194 -0.86640 0.00000 0.00000 -0.00008 -0.00008 -0.86648 D195 -1.81869 0.00000 0.00000 -0.00020 -0.00020 -1.81889 D196 2.78088 0.00000 0.00000 -0.00007 -0.00007 2.78081 D197 -2.92863 0.00000 0.00000 -0.00003 -0.00003 -2.92867 D198 2.40227 0.00000 0.00000 -0.00015 -0.00015 2.40211 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000655 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-6.160186D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0633 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3731 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4814 -DE/DX = 0.0 ! ! R4 R(1,10) 2.2605 -DE/DX = 0.0 ! ! R5 R(1,11) 2.637 -DE/DX = 0.0 ! ! R6 R(1,12) 2.7277 -DE/DX = 0.0 ! ! R7 R(2,10) 2.5067 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7699 -DE/DX = 0.0 ! ! R9 R(3,4) 1.0633 -DE/DX = 0.0 ! ! R10 R(3,6) 1.4814 -DE/DX = 0.0 ! ! R11 R(3,14) 2.728 -DE/DX = 0.0 ! ! R12 R(3,16) 2.2608 -DE/DX = 0.0 ! ! R13 R(3,17) 2.638 -DE/DX = 0.0 ! ! R14 R(4,14) 2.7695 -DE/DX = 0.0 ! ! R15 R(4,16) 2.5065 -DE/DX = 0.0 ! ! R16 R(5,7) 1.3955 -DE/DX = 0.0 ! ! R17 R(5,9) 1.1912 -DE/DX = 0.0 ! ! R18 R(5,10) 2.8358 -DE/DX = 0.0 ! ! R19 R(5,21) 2.4259 -DE/DX = 0.0 ! ! R20 R(6,7) 1.3956 -DE/DX = 0.0 ! ! R21 R(6,8) 1.1912 -DE/DX = 0.0 ! ! R22 R(6,16) 2.836 -DE/DX = 0.0 ! ! R23 R(6,23) 2.4259 -DE/DX = 0.0 ! ! R24 R(7,21) 2.6599 -DE/DX = 0.0 ! ! R25 R(7,23) 2.6595 -DE/DX = 0.0 ! ! R26 R(8,23) 2.6879 -DE/DX = 0.0 ! ! R27 R(9,21) 2.6874 -DE/DX = 0.0 ! ! R28 R(10,11) 1.074 -DE/DX = 0.0 ! ! R29 R(10,12) 1.37 -DE/DX = 0.0 ! ! R30 R(10,18) 1.5188 -DE/DX = 0.0 ! ! R31 R(12,13) 1.0731 -DE/DX = 0.0 ! ! R32 R(12,14) 1.3976 -DE/DX = 0.0 ! ! R33 R(14,15) 1.0731 -DE/DX = 0.0 ! ! R34 R(14,16) 1.37 -DE/DX = 0.0 ! ! R35 R(16,17) 1.074 -DE/DX = 0.0 ! ! R36 R(16,19) 1.5189 -DE/DX = 0.0 ! ! R37 R(18,19) 1.5588 -DE/DX = 0.0 ! ! R38 R(18,20) 1.0848 -DE/DX = 0.0 ! ! R39 R(18,21) 1.079 -DE/DX = 0.0 ! ! R40 R(19,22) 1.0848 -DE/DX = 0.0 ! ! R41 R(19,23) 1.079 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.5997 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7106 -DE/DX = 0.0 ! ! A3 A(2,1,11) 75.5115 -DE/DX = 0.0 ! ! A4 A(3,1,5) 108.0072 -DE/DX = 0.0 ! ! A5 A(3,1,10) 107.4144 -DE/DX = 0.0 ! ! A6 A(3,1,11) 131.1846 -DE/DX = 0.0 ! ! A7 A(3,1,12) 90.2593 -DE/DX = 0.0 ! ! A8 A(5,1,11) 87.8563 -DE/DX = 0.0 ! ! A9 A(5,1,12) 125.7264 -DE/DX = 0.0 ! ! A10 A(11,1,12) 46.5704 -DE/DX = 0.0 ! ! A11 A(1,3,4) 126.5995 -DE/DX = 0.0 ! ! A12 A(1,3,6) 108.0075 -DE/DX = 0.0 ! ! A13 A(1,3,14) 90.2557 -DE/DX = 0.0 ! ! A14 A(1,3,16) 107.399 -DE/DX = 0.0 ! ! A15 A(1,3,17) 131.1568 -DE/DX = 0.0 ! ! A16 A(4,3,6) 119.7336 -DE/DX = 0.0 ! ! A17 A(4,3,17) 75.5099 -DE/DX = 0.0 ! ! A18 A(6,3,14) 125.7204 -DE/DX = 0.0 ! ! A19 A(6,3,17) 87.8473 -DE/DX = 0.0 ! ! A20 A(14,3,17) 46.5594 -DE/DX = 0.0 ! ! A21 A(1,5,7) 106.6684 -DE/DX = 0.0 ! ! A22 A(1,5,9) 131.0957 -DE/DX = 0.0 ! ! A23 A(1,5,21) 95.6466 -DE/DX = 0.0 ! ! A24 A(7,5,9) 122.2258 -DE/DX = 0.0 ! ! A25 A(7,5,10) 113.0789 -DE/DX = 0.0 ! ! A26 A(9,5,10) 102.6362 -DE/DX = 0.0 ! ! A27 A(10,5,21) 47.7127 -DE/DX = 0.0 ! ! A28 A(3,6,7) 106.6634 -DE/DX = 0.0 ! ! A29 A(3,6,8) 131.1098 -DE/DX = 0.0 ! ! A30 A(3,6,23) 95.6389 -DE/DX = 0.0 ! ! A31 A(7,6,8) 122.2169 -DE/DX = 0.0 ! ! A32 A(7,6,16) 113.0612 -DE/DX = 0.0 ! ! A33 A(8,6,16) 102.6566 -DE/DX = 0.0 ! ! A34 A(16,6,23) 47.7038 -DE/DX = 0.0 ! ! A35 A(5,7,6) 110.1999 -DE/DX = 0.0 ! ! A36 A(5,7,23) 107.6844 -DE/DX = 0.0 ! ! A37 A(6,7,21) 107.7007 -DE/DX = 0.0 ! ! A38 A(21,7,23) 52.576 -DE/DX = 0.0 ! ! A39 A(1,10,18) 98.6095 -DE/DX = 0.0 ! ! A40 A(2,10,5) 48.4029 -DE/DX = 0.0 ! ! A41 A(2,10,11) 81.9326 -DE/DX = 0.0 ! ! A42 A(2,10,18) 123.0947 -DE/DX = 0.0 ! ! A43 A(5,10,11) 86.8097 -DE/DX = 0.0 ! ! A44 A(5,10,12) 124.8108 -DE/DX = 0.0 ! ! A45 A(5,10,18) 77.6177 -DE/DX = 0.0 ! ! A46 A(11,10,12) 120.0595 -DE/DX = 0.0 ! ! A47 A(11,10,18) 115.9958 -DE/DX = 0.0 ! ! A48 A(12,10,18) 119.5973 -DE/DX = 0.0 ! ! A49 A(1,12,13) 112.6539 -DE/DX = 0.0 ! ! A50 A(1,12,14) 89.7521 -DE/DX = 0.0 ! ! A51 A(2,12,13) 90.4463 -DE/DX = 0.0 ! ! A52 A(2,12,14) 102.9847 -DE/DX = 0.0 ! ! A53 A(10,12,13) 120.086 -DE/DX = 0.0 ! ! A54 A(10,12,14) 118.9945 -DE/DX = 0.0 ! ! A55 A(13,12,14) 119.372 -DE/DX = 0.0 ! ! A56 A(3,14,12) 89.7329 -DE/DX = 0.0 ! ! A57 A(3,14,15) 112.6584 -DE/DX = 0.0 ! ! A58 A(4,14,12) 102.9582 -DE/DX = 0.0 ! ! A59 A(4,14,15) 90.4497 -DE/DX = 0.0 ! ! A60 A(12,14,15) 119.3699 -DE/DX = 0.0 ! ! A61 A(12,14,16) 118.9892 -DE/DX = 0.0 ! ! A62 A(15,14,16) 120.0899 -DE/DX = 0.0 ! ! A63 A(3,16,19) 98.6104 -DE/DX = 0.0 ! ! A64 A(4,16,6) 48.4075 -DE/DX = 0.0 ! ! A65 A(4,16,17) 81.9913 -DE/DX = 0.0 ! ! A66 A(4,16,19) 123.1004 -DE/DX = 0.0 ! ! A67 A(6,16,14) 124.8123 -DE/DX = 0.0 ! ! A68 A(6,16,17) 86.8393 -DE/DX = 0.0 ! ! A69 A(6,16,19) 77.6261 -DE/DX = 0.0 ! ! A70 A(14,16,17) 120.061 -DE/DX = 0.0 ! ! A71 A(14,16,19) 119.5951 -DE/DX = 0.0 ! ! A72 A(17,16,19) 115.9766 -DE/DX = 0.0 ! ! A73 A(10,18,19) 112.5892 -DE/DX = 0.0 ! ! A74 A(10,18,20) 105.9772 -DE/DX = 0.0 ! ! A75 A(10,18,21) 111.4382 -DE/DX = 0.0 ! ! A76 A(19,18,20) 108.5113 -DE/DX = 0.0 ! ! A77 A(19,18,21) 111.6727 -DE/DX = 0.0 ! ! A78 A(20,18,21) 106.2393 -DE/DX = 0.0 ! ! A79 A(16,19,18) 112.5896 -DE/DX = 0.0 ! ! A80 A(16,19,22) 105.9752 -DE/DX = 0.0 ! ! A81 A(16,19,23) 111.4166 -DE/DX = 0.0 ! ! A82 A(18,19,22) 108.5196 -DE/DX = 0.0 ! ! A83 A(18,19,23) 111.6776 -DE/DX = 0.0 ! ! A84 A(22,19,23) 106.2506 -DE/DX = 0.0 ! ! A85 A(5,21,18) 106.1046 -DE/DX = 0.0 ! ! A86 A(7,21,9) 50.1637 -DE/DX = 0.0 ! ! A87 A(7,21,18) 109.59 -DE/DX = 0.0 ! ! A88 A(9,21,18) 123.7381 -DE/DX = 0.0 ! ! A89 A(6,23,19) 106.1303 -DE/DX = 0.0 ! ! A90 A(7,23,8) 50.1623 -DE/DX = 0.0 ! ! A91 A(7,23,19) 109.6132 -DE/DX = 0.0 ! ! A92 A(8,23,19) 123.7613 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0582 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 152.9423 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -79.0798 -DE/DX = 0.0 ! ! D4 D(2,1,3,16) -104.1695 -DE/DX = 0.0 ! ! D5 D(2,1,3,17) -103.6618 -DE/DX = 0.0 ! ! D6 D(5,1,3,4) -153.0007 -DE/DX = 0.0 ! ! D7 D(5,1,3,6) -0.0003 -DE/DX = 0.0 ! ! D8 D(5,1,3,14) 127.9776 -DE/DX = 0.0 ! ! D9 D(5,1,3,16) 102.8879 -DE/DX = 0.0 ! ! D10 D(5,1,3,17) 103.3956 -DE/DX = 0.0 ! ! D11 D(10,1,3,4) 104.1 -DE/DX = 0.0 ! ! D12 D(10,1,3,6) -102.8995 -DE/DX = 0.0 ! ! D13 D(10,1,3,14) 25.0784 -DE/DX = 0.0 ! ! D14 D(10,1,3,16) -0.0114 -DE/DX = 0.0 ! ! D15 D(10,1,3,17) 0.4964 -DE/DX = 0.0 ! ! D16 D(11,1,3,4) 103.5756 -DE/DX = 0.0 ! ! D17 D(11,1,3,6) -103.424 -DE/DX = 0.0 ! ! D18 D(11,1,3,14) 24.554 -DE/DX = 0.0 ! ! D19 D(11,1,3,16) -0.5358 -DE/DX = 0.0 ! ! D20 D(11,1,3,17) -0.0281 -DE/DX = 0.0 ! ! D21 D(12,1,3,4) 79.0134 -DE/DX = 0.0 ! ! D22 D(12,1,3,6) -127.9862 -DE/DX = 0.0 ! ! D23 D(12,1,3,14) -0.0082 -DE/DX = 0.0 ! ! D24 D(12,1,3,16) -25.098 -DE/DX = 0.0 ! ! D25 D(12,1,3,17) -24.5902 -DE/DX = 0.0 ! ! D26 D(2,1,5,7) -159.1712 -DE/DX = 0.0 ! ! D27 D(2,1,5,9) 21.9932 -DE/DX = 0.0 ! ! D28 D(2,1,5,21) 115.8572 -DE/DX = 0.0 ! ! D29 D(3,1,5,7) -4.0351 -DE/DX = 0.0 ! ! D30 D(3,1,5,9) 177.1293 -DE/DX = 0.0 ! ! D31 D(3,1,5,21) -89.0066 -DE/DX = 0.0 ! ! D32 D(11,1,5,7) 128.8648 -DE/DX = 0.0 ! ! D33 D(11,1,5,9) -49.9708 -DE/DX = 0.0 ! ! D34 D(11,1,5,21) 43.8933 -DE/DX = 0.0 ! ! D35 D(12,1,5,7) 99.8318 -DE/DX = 0.0 ! ! D36 D(12,1,5,9) -79.0038 -DE/DX = 0.0 ! ! D37 D(12,1,5,21) 14.8602 -DE/DX = 0.0 ! ! D38 D(3,1,10,18) 62.9708 -DE/DX = 0.0 ! ! D39 D(3,1,12,13) -121.9679 -DE/DX = 0.0 ! ! D40 D(3,1,12,14) 0.0161 -DE/DX = 0.0 ! ! D41 D(5,1,12,13) 125.4469 -DE/DX = 0.0 ! ! D42 D(5,1,12,14) -112.5691 -DE/DX = 0.0 ! ! D43 D(11,1,12,13) 83.5489 -DE/DX = 0.0 ! ! D44 D(11,1,12,14) -154.4671 -DE/DX = 0.0 ! ! D45 D(1,2,10,12) -108.9731 -DE/DX = 0.0 ! ! D46 D(1,3,6,7) 4.0352 -DE/DX = 0.0 ! ! D47 D(1,3,6,8) -177.1213 -DE/DX = 0.0 ! ! D48 D(1,3,6,23) 88.9806 -DE/DX = 0.0 ! ! D49 D(4,3,6,7) 159.2176 -DE/DX = 0.0 ! ! D50 D(4,3,6,8) -21.9388 -DE/DX = 0.0 ! ! D51 D(4,3,6,23) -115.837 -DE/DX = 0.0 ! ! D52 D(14,3,6,7) -99.8241 -DE/DX = 0.0 ! ! D53 D(14,3,6,8) 79.0195 -DE/DX = 0.0 ! ! D54 D(14,3,6,23) -14.8786 -DE/DX = 0.0 ! ! D55 D(17,3,6,7) -128.8311 -DE/DX = 0.0 ! ! D56 D(17,3,6,8) 50.0125 -DE/DX = 0.0 ! ! D57 D(17,3,6,23) -43.8856 -DE/DX = 0.0 ! ! D58 D(1,3,14,12) 0.0161 -DE/DX = 0.0 ! ! D59 D(1,3,14,15) 121.9894 -DE/DX = 0.0 ! ! D60 D(6,3,14,12) 112.5969 -DE/DX = 0.0 ! ! D61 D(6,3,14,15) -125.4297 -DE/DX = 0.0 ! ! D62 D(17,3,14,12) 154.4619 -DE/DX = 0.0 ! ! D63 D(17,3,14,15) -83.5647 -DE/DX = 0.0 ! ! D64 D(1,3,16,19) -62.9485 -DE/DX = 0.0 ! ! D65 D(3,4,14,16) -61.2126 -DE/DX = 0.0 ! ! D66 D(1,5,7,6) 6.717 -DE/DX = 0.0 ! ! D67 D(1,5,7,23) -62.4814 -DE/DX = 0.0 ! ! D68 D(9,5,7,6) -174.3203 -DE/DX = 0.0 ! ! D69 D(9,5,7,23) 116.4814 -DE/DX = 0.0 ! ! D70 D(10,5,7,6) 62.3339 -DE/DX = 0.0 ! ! D71 D(10,5,7,23) -6.8645 -DE/DX = 0.0 ! ! D72 D(7,5,10,2) -123.1774 -DE/DX = 0.0 ! ! D73 D(7,5,10,11) 154.7818 -DE/DX = 0.0 ! ! D74 D(7,5,10,12) -80.3095 -DE/DX = 0.0 ! ! D75 D(7,5,10,18) 37.2864 -DE/DX = 0.0 ! ! D76 D(9,5,10,2) 103.227 -DE/DX = 0.0 ! ! D77 D(9,5,10,11) 21.1862 -DE/DX = 0.0 ! ! D78 D(9,5,10,12) 146.0948 -DE/DX = 0.0 ! ! D79 D(9,5,10,18) -96.3092 -DE/DX = 0.0 ! ! D80 D(21,5,10,2) -179.6871 -DE/DX = 0.0 ! ! D81 D(21,5,10,11) 98.2721 -DE/DX = 0.0 ! ! D82 D(21,5,10,12) -136.8192 -DE/DX = 0.0 ! ! D83 D(21,5,10,18) -19.2233 -DE/DX = 0.0 ! ! D84 D(1,5,21,18) 4.8461 -DE/DX = 0.0 ! ! D85 D(10,5,21,18) 28.1097 -DE/DX = 0.0 ! ! D86 D(3,6,7,5) -6.717 -DE/DX = 0.0 ! ! D87 D(3,6,7,21) 62.4693 -DE/DX = 0.0 ! ! D88 D(8,6,7,5) 174.3129 -DE/DX = 0.0 ! ! D89 D(8,6,7,21) -116.5008 -DE/DX = 0.0 ! ! D90 D(16,6,7,5) -62.3373 -DE/DX = 0.0 ! ! D91 D(16,6,7,21) 6.849 -DE/DX = 0.0 ! ! D92 D(7,6,16,4) 123.1786 -DE/DX = 0.0 ! ! D93 D(7,6,16,14) 80.3368 -DE/DX = 0.0 ! ! D94 D(7,6,16,17) -154.728 -DE/DX = 0.0 ! ! D95 D(7,6,16,19) -37.2623 -DE/DX = 0.0 ! ! D96 D(8,6,16,4) -103.2337 -DE/DX = 0.0 ! ! D97 D(8,6,16,14) -146.0755 -DE/DX = 0.0 ! ! D98 D(8,6,16,17) -21.1403 -DE/DX = 0.0 ! ! D99 D(8,6,16,19) 96.3254 -DE/DX = 0.0 ! ! D100 D(23,6,16,4) 179.6633 -DE/DX = 0.0 ! ! D101 D(23,6,16,14) 136.8215 -DE/DX = 0.0 ! ! D102 D(23,6,16,17) -98.2434 -DE/DX = 0.0 ! ! D103 D(23,6,16,19) 19.2224 -DE/DX = 0.0 ! ! D104 D(3,6,23,19) -4.8372 -DE/DX = 0.0 ! ! D105 D(16,6,23,19) -28.1146 -DE/DX = 0.0 ! ! D106 D(6,7,21,9) -133.6484 -DE/DX = 0.0 ! ! D107 D(6,7,21,18) -15.5601 -DE/DX = 0.0 ! ! D108 D(23,7,21,9) -170.2711 -DE/DX = 0.0 ! ! D109 D(23,7,21,18) -52.1827 -DE/DX = 0.0 ! ! D110 D(5,7,23,8) 133.6559 -DE/DX = 0.0 ! ! D111 D(5,7,23,19) 15.5548 -DE/DX = 0.0 ! ! D112 D(21,7,23,8) 170.2758 -DE/DX = 0.0 ! ! D113 D(21,7,23,19) 52.1748 -DE/DX = 0.0 ! ! D114 D(5,10,12,13) -105.2275 -DE/DX = 0.0 ! ! D115 D(5,10,12,14) 60.5016 -DE/DX = 0.0 ! ! D116 D(11,10,12,13) 3.6822 -DE/DX = 0.0 ! ! D117 D(11,10,12,14) 169.4114 -DE/DX = 0.0 ! ! D118 D(18,10,12,13) 159.3456 -DE/DX = 0.0 ! ! D119 D(18,10,12,14) -34.9252 -DE/DX = 0.0 ! ! D120 D(1,10,18,19) -67.0034 -DE/DX = 0.0 ! ! D121 D(1,10,18,20) 174.5194 -DE/DX = 0.0 ! ! D122 D(1,10,18,21) 59.3729 -DE/DX = 0.0 ! ! D123 D(2,10,18,19) -72.9717 -DE/DX = 0.0 ! ! D124 D(2,10,18,20) 168.5512 -DE/DX = 0.0 ! ! D125 D(2,10,18,21) 53.4046 -DE/DX = 0.0 ! ! D126 D(5,10,18,19) -90.3394 -DE/DX = 0.0 ! ! D127 D(5,10,18,20) 151.1834 -DE/DX = 0.0 ! ! D128 D(5,10,18,21) 36.0369 -DE/DX = 0.0 ! ! D129 D(11,10,18,19) -170.5255 -DE/DX = 0.0 ! ! D130 D(11,10,18,20) 70.9974 -DE/DX = 0.0 ! ! D131 D(11,10,18,21) -44.1492 -DE/DX = 0.0 ! ! D132 D(12,10,18,19) 32.854 -DE/DX = 0.0 ! ! D133 D(12,10,18,20) -85.6231 -DE/DX = 0.0 ! ! D134 D(12,10,18,21) 159.2303 -DE/DX = 0.0 ! ! D135 D(1,12,14,3) -0.0081 -DE/DX = 0.0 ! ! D136 D(1,12,14,4) -18.101 -DE/DX = 0.0 ! ! D137 D(1,12,14,15) -116.0758 -DE/DX = 0.0 ! ! D138 D(1,12,14,16) 49.741 -DE/DX = 0.0 ! ! D139 D(2,12,14,3) 18.0796 -DE/DX = 0.0 ! ! D140 D(2,12,14,4) -0.0132 -DE/DX = 0.0 ! ! D141 D(2,12,14,15) -97.988 -DE/DX = 0.0 ! ! D142 D(2,12,14,16) 67.8288 -DE/DX = 0.0 ! ! D143 D(10,12,14,3) -49.7655 -DE/DX = 0.0 ! ! D144 D(10,12,14,4) -67.8584 -DE/DX = 0.0 ! ! D145 D(10,12,14,15) -165.8332 -DE/DX = 0.0 ! ! D146 D(10,12,14,16) -0.0164 -DE/DX = 0.0 ! ! D147 D(13,12,14,3) 116.067 -DE/DX = 0.0 ! ! D148 D(13,12,14,4) 97.9741 -DE/DX = 0.0 ! ! D149 D(13,12,14,15) -0.0007 -DE/DX = 0.0 ! ! D150 D(13,12,14,16) 165.8161 -DE/DX = 0.0 ! ! D151 D(12,14,16,6) -60.49 -DE/DX = 0.0 ! ! D152 D(12,14,16,17) -169.4464 -DE/DX = 0.0 ! ! D153 D(12,14,16,19) 34.9478 -DE/DX = 0.0 ! ! D154 D(15,14,16,6) 105.2225 -DE/DX = 0.0 ! ! D155 D(15,14,16,17) -3.7339 -DE/DX = 0.0 ! ! D156 D(15,14,16,19) -159.3397 -DE/DX = 0.0 ! ! D157 D(3,16,19,18) 67.0007 -DE/DX = 0.0 ! ! D158 D(3,16,19,22) -174.513 -DE/DX = 0.0 ! ! D159 D(3,16,19,23) -59.3651 -DE/DX = 0.0 ! ! D160 D(4,16,19,18) 72.9512 -DE/DX = 0.0 ! ! D161 D(4,16,19,22) -168.5625 -DE/DX = 0.0 ! ! D162 D(4,16,19,23) -53.4146 -DE/DX = 0.0 ! ! D163 D(6,16,19,18) 90.3416 -DE/DX = 0.0 ! ! D164 D(6,16,19,22) -151.1722 -DE/DX = 0.0 ! ! D165 D(6,16,19,23) -36.0242 -DE/DX = 0.0 ! ! D166 D(14,16,19,18) -32.8578 -DE/DX = 0.0 ! ! D167 D(14,16,19,22) 85.6284 -DE/DX = 0.0 ! ! D168 D(14,16,19,23) -159.2237 -DE/DX = 0.0 ! ! D169 D(17,16,19,18) 170.5722 -DE/DX = 0.0 ! ! D170 D(17,16,19,22) -70.9415 -DE/DX = 0.0 ! ! D171 D(17,16,19,23) 44.2064 -DE/DX = 0.0 ! ! D172 D(10,18,19,16) -0.0029 -DE/DX = 0.0 ! ! D173 D(10,18,19,22) -116.9866 -DE/DX = 0.0 ! ! D174 D(10,18,19,23) 126.2226 -DE/DX = 0.0 ! ! D175 D(20,18,19,16) 116.9777 -DE/DX = 0.0 ! ! D176 D(20,18,19,22) -0.006 -DE/DX = 0.0 ! ! D177 D(20,18,19,23) -116.7968 -DE/DX = 0.0 ! ! D178 D(21,18,19,16) -126.2532 -DE/DX = 0.0 ! ! D179 D(21,18,19,22) 116.7631 -DE/DX = 0.0 ! ! D180 D(21,18,19,23) -0.0277 -DE/DX = 0.0 ! ! D181 D(10,18,21,5) -44.3592 -DE/DX = 0.0 ! ! D182 D(10,18,21,7) -77.2159 -DE/DX = 0.0 ! ! D183 D(10,18,21,9) -22.6644 -DE/DX = 0.0 ! ! D184 D(19,18,21,5) 82.5185 -DE/DX = 0.0 ! ! D185 D(19,18,21,7) 49.6618 -DE/DX = 0.0 ! ! D186 D(19,18,21,9) 104.2133 -DE/DX = 0.0 ! ! D187 D(20,18,21,5) -159.3439 -DE/DX = 0.0 ! ! D188 D(20,18,21,7) 167.7994 -DE/DX = 0.0 ! ! D189 D(20,18,21,9) -137.6491 -DE/DX = 0.0 ! ! D190 D(16,19,23,6) 44.3546 -DE/DX = 0.0 ! ! D191 D(16,19,23,7) 77.2239 -DE/DX = 0.0 ! ! D192 D(16,19,23,8) 22.6619 -DE/DX = 0.0 ! ! D193 D(18,19,23,6) -82.5104 -DE/DX = 0.0 ! ! D194 D(18,19,23,7) -49.6411 -DE/DX = 0.0 ! ! D195 D(18,19,23,8) -104.2031 -DE/DX = 0.0 ! ! D196 D(22,19,23,6) 159.3324 -DE/DX = 0.0 ! ! D197 D(22,19,23,7) -167.7983 -DE/DX = 0.0 ! ! D198 D(22,19,23,8) 137.6397 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380227 0.686586 -1.141745 2 1 0 0.069977 1.320498 -1.937085 3 6 0 0.380618 -0.686541 -1.141784 4 1 0 0.069931 -1.320562 -1.936823 5 6 0 1.432914 1.144821 -0.205538 6 6 0 1.433589 -1.144245 -0.205594 7 8 0 1.963245 0.000505 0.391604 8 8 0 1.813379 -2.238698 0.071497 9 8 0 1.811809 2.239611 0.071533 10 6 0 -1.376878 1.362575 0.109452 11 1 0 -1.247280 2.422506 -0.005325 12 6 0 -2.302918 0.698152 -0.650758 13 1 0 -2.858545 1.224215 -1.403205 14 6 0 -2.302724 -0.699493 -0.650362 15 1 0 -2.858225 -1.226104 -1.402520 16 6 0 -1.376236 -1.363114 0.109996 17 1 0 -1.246672 -2.423169 -0.003737 18 6 0 -0.943824 0.779544 1.443378 19 6 0 -0.943415 -0.779300 1.443690 20 1 0 -1.671778 1.123912 2.170207 21 1 0 0.008269 1.178343 1.757636 22 1 0 -1.671063 -1.123903 2.170682 23 1 0 0.008983 -1.177549 1.757628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063328 0.000000 3 C 1.373127 2.181103 0.000000 4 H 2.181072 2.641060 1.063295 0.000000 5 C 1.481422 2.210591 2.310361 3.306536 0.000000 6 C 2.310388 3.306427 1.481450 2.210838 2.289067 7 O 2.308206 3.278664 2.308250 3.278937 1.395453 8 O 3.476086 4.443167 2.435990 2.813527 3.416096 9 O 2.435849 2.813058 3.476034 4.443250 1.191174 10 C 2.260502 2.506686 2.975443 3.671475 2.835765 11 H 2.636977 2.584818 3.688870 4.413195 2.975904 12 C 2.727722 2.769943 3.059387 3.370399 3.788690 13 H 3.293486 2.978345 3.769816 3.916199 4.456156 14 C 3.059558 3.371310 2.728001 2.769513 4.189791 15 H 3.770140 3.917309 3.293815 2.978003 5.046575 16 C 2.975447 3.672036 2.260805 2.506527 3.778971 17 H 3.689504 4.414346 2.638011 2.585732 4.466706 18 C 2.905962 3.570428 3.253708 4.106569 2.915688 19 C 3.253509 4.106793 2.906259 3.570393 3.474065 20 H 3.920587 4.465669 4.296435 5.086915 3.909439 21 H 2.964217 3.697970 3.467430 4.460646 2.425858 22 H 4.296258 5.087246 3.920856 4.465572 4.519757 23 H 3.466869 4.460366 2.964083 3.697721 3.357827 6 7 8 9 10 6 C 0.000000 7 O 1.395577 0.000000 8 O 1.191154 2.266928 0.000000 9 O 3.416187 2.266931 4.478310 0.000000 10 C 3.779170 3.618185 4.811274 3.307319 0.000000 11 H 4.466417 4.041177 5.576770 3.065516 1.073975 12 C 4.189759 4.446727 5.107900 4.452953 1.370011 13 H 5.046414 5.288522 5.999450 5.001809 2.121936 14 C 3.788886 4.446817 4.453374 5.107725 2.384666 15 H 4.456344 5.288669 5.002196 5.999436 3.343906 16 C 2.835951 3.618134 3.307836 4.810899 2.725689 17 H 2.976608 4.041542 3.066530 5.576872 3.789674 18 C 3.474503 3.188131 4.312078 3.406945 1.518822 19 C 2.916071 3.188048 3.407737 4.311369 2.560412 20 H 4.520207 4.199865 5.278073 4.217179 2.095384 21 H 3.358605 2.659939 4.216356 2.687376 2.160806 22 H 3.909727 4.199715 4.217900 5.277315 3.243114 23 H 2.425871 2.659506 2.687921 4.215458 3.330064 11 12 13 14 15 11 H 0.000000 12 C 2.122346 0.000000 13 H 2.446660 1.073146 0.000000 14 C 3.358111 1.397645 2.139244 0.000000 15 H 4.226067 2.139222 2.450319 1.073146 0.000000 16 C 3.789570 2.384596 3.343843 1.370006 2.121972 17 H 4.845675 3.358115 4.226117 2.122364 2.446766 18 C 2.211368 2.497832 3.459324 2.901363 3.973247 19 C 3.527539 2.901348 3.973236 2.497827 3.459341 20 H 2.568945 2.921891 3.766663 3.417383 4.437860 21 H 2.496472 3.372318 4.267510 3.829544 4.897421 22 H 4.182297 3.417550 4.438068 2.921884 3.766639 23 H 4.200785 3.829290 4.897148 3.372083 4.267291 16 17 18 19 20 16 C 0.000000 17 H 1.073983 0.000000 18 C 2.560444 3.527496 0.000000 19 C 1.518853 2.211180 1.558844 0.000000 20 H 3.243010 4.181929 1.084798 2.163459 0.000000 21 H 3.330252 4.200977 1.079018 2.199234 1.730819 22 H 2.095370 2.568326 2.163552 1.084777 2.247815 23 H 2.160546 2.496126 2.199274 1.078991 2.879566 21 22 23 21 H 0.000000 22 H 2.879427 0.000000 23 H 2.355892 1.730909 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 0.385795 0.686500 -1.142494 2 1 0 0.076472 1.320445 -1.938169 3 6 0 0.386028 -0.686627 -1.142527 4 1 0 0.076120 -1.320615 -1.937896 5 6 0 1.437531 1.144618 -0.205161 6 6 0 1.437941 -1.144449 -0.205207 7 8 0 1.967089 0.000243 0.392555 8 8 0 1.817308 -2.238945 0.072296 9 8 0 1.816256 2.239365 0.072312 10 6 0 -1.372571 1.362698 0.106816 11 1 0 -1.242728 2.422613 -0.007826 12 6 0 -2.297873 0.698378 -0.654383 13 1 0 -2.852632 1.224503 -1.407428 14 6 0 -2.297841 -0.699266 -0.653982 15 1 0 -2.852596 -1.225816 -1.406733 16 6 0 -1.372246 -1.362991 0.107371 17 1 0 -1.242683 -2.423062 -0.006218 18 6 0 -0.941016 0.779622 1.441208 19 6 0 -0.940787 -0.779222 1.441526 20 1 0 -1.669709 1.124077 2.167254 21 1 0 0.010786 1.178312 1.756485 22 1 0 -1.669254 -1.123738 2.167739 23 1 0 0.011228 -1.177580 1.756487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022684 0.9010225 0.6866462 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52371 -20.47533 -20.47483 -11.35483 -11.35391 Alpha occ. eigenvalues -- -11.22300 -11.22230 -11.22169 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17840 -1.11760 -1.04656 -1.04305 Alpha occ. eigenvalues -- -0.94136 -0.87696 -0.84842 -0.83772 -0.79469 Alpha occ. eigenvalues -- -0.73201 -0.70684 -0.69604 -0.69208 -0.65794 Alpha occ. eigenvalues -- -0.63647 -0.63094 -0.61805 -0.61488 -0.60937 Alpha occ. eigenvalues -- -0.57839 -0.57400 -0.57259 -0.51820 -0.51783 Alpha occ. eigenvalues -- -0.49788 -0.48471 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05807 0.09592 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28735 0.30203 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33927 0.35535 0.36078 0.38313 Alpha virt. eigenvalues -- 0.38937 0.40579 0.41115 0.42105 0.44814 Alpha virt. eigenvalues -- 0.47682 0.49057 0.56537 0.57763 0.64787 Alpha virt. eigenvalues -- 0.67556 0.68332 0.72615 0.83612 0.88141 Alpha virt. eigenvalues -- 0.89026 0.90478 0.93510 0.94381 0.98047 Alpha virt. eigenvalues -- 0.98421 1.00148 1.01707 1.03184 1.03627 Alpha virt. eigenvalues -- 1.07179 1.07857 1.07984 1.10523 1.11758 Alpha virt. eigenvalues -- 1.13170 1.16330 1.18565 1.21670 1.23287 Alpha virt. eigenvalues -- 1.26236 1.26632 1.29440 1.29754 1.30153 Alpha virt. eigenvalues -- 1.32035 1.33757 1.34172 1.35387 1.38444 Alpha virt. eigenvalues -- 1.40045 1.42167 1.43183 1.50874 1.54291 Alpha virt. eigenvalues -- 1.60819 1.64334 1.70215 1.76961 1.77260 Alpha virt. eigenvalues -- 1.82427 1.88869 1.90565 1.93173 1.93625 Alpha virt. eigenvalues -- 1.96265 1.96589 2.00681 2.02865 2.09149 Alpha virt. eigenvalues -- 2.14266 2.16495 2.32297 2.43108 2.51577 Alpha virt. eigenvalues -- 2.64021 3.29762 3.57301 3.74201 3.96338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.966732 0.395160 0.187456 -0.024574 0.145236 -0.075634 2 H 0.395160 0.378495 -0.024579 -0.000122 -0.025864 0.002257 3 C 0.187456 -0.024579 5.966635 0.395164 -0.075637 0.145242 4 H -0.024574 -0.000122 0.395164 0.378425 0.002257 -0.025835 5 C 0.145236 -0.025864 -0.075637 0.002257 4.406669 -0.082148 6 C -0.075634 0.002257 0.145242 -0.025835 -0.082148 4.406636 7 O -0.104386 0.001396 -0.104342 0.001394 0.185079 0.185068 8 O 0.003662 -0.000003 -0.082087 -0.000912 -0.001273 0.565264 9 O -0.082104 -0.000909 0.003662 -0.000003 0.565215 -0.001271 10 C 0.046082 -0.009592 -0.019629 0.000603 -0.005702 0.001200 11 H -0.009929 0.000216 0.000446 -0.000007 0.000762 -0.000021 12 C -0.026781 -0.005089 -0.030595 -0.000014 0.000029 0.000285 13 H 0.000893 0.000138 -0.000005 0.000000 -0.000020 0.000002 14 C -0.030574 -0.000015 -0.026764 -0.005082 0.000285 0.000026 15 H -0.000005 0.000000 0.000892 0.000138 0.000002 -0.000020 16 C -0.019625 0.000603 0.046118 -0.009582 0.001199 -0.005697 17 H 0.000445 -0.000007 -0.009904 0.000215 -0.000021 0.000761 18 C -0.015601 0.000205 -0.002607 0.000012 -0.018110 0.002130 19 C -0.002612 0.000012 -0.015587 0.000205 0.002130 -0.018084 20 H 0.001203 0.000001 -0.000019 0.000001 0.000034 0.000004 21 H -0.004767 0.000034 0.000570 -0.000008 0.002835 -0.000184 22 H -0.000019 0.000001 0.001202 0.000001 0.000004 0.000034 23 H 0.000571 -0.000008 -0.004771 0.000034 -0.000184 0.002829 7 8 9 10 11 12 1 C -0.104386 0.003662 -0.082104 0.046082 -0.009929 -0.026781 2 H 0.001396 -0.000003 -0.000909 -0.009592 0.000216 -0.005089 3 C -0.104342 -0.082087 0.003662 -0.019629 0.000446 -0.030595 4 H 0.001394 -0.000912 -0.000003 0.000603 -0.000007 -0.000014 5 C 0.185079 -0.001273 0.565215 -0.005702 0.000762 0.000029 6 C 0.185068 0.565264 -0.001271 0.001200 -0.000021 0.000285 7 O 8.640076 -0.045013 -0.045009 -0.000442 0.000022 -0.000014 8 O -0.045013 8.142109 -0.000001 0.000001 0.000000 0.000002 9 O -0.045009 -0.000001 8.142201 -0.000237 0.001412 0.000031 10 C -0.000442 0.000001 -0.000237 5.466306 0.397109 0.441493 11 H 0.000022 0.000000 0.001412 0.397109 0.415040 -0.036362 12 C -0.000014 0.000002 0.000031 0.441493 -0.036362 5.267104 13 H 0.000000 0.000000 0.000000 -0.036912 -0.002020 0.404821 14 C -0.000014 0.000031 0.000002 -0.103362 0.003159 0.422020 15 H 0.000000 0.000000 0.000000 0.002528 -0.000032 -0.034956 16 C -0.000443 -0.000237 0.000001 -0.041925 0.000028 -0.103385 17 H 0.000022 0.001405 0.000000 0.000027 0.000001 0.003161 18 C 0.000848 0.000035 -0.002754 0.263965 -0.033005 -0.105635 19 C 0.000847 -0.002747 0.000035 -0.063636 0.002201 0.009940 20 H 0.000026 0.000000 -0.000020 -0.053603 -0.000869 -0.001976 21 H 0.000582 -0.000009 0.003015 -0.042759 -0.000599 0.003841 22 H 0.000026 -0.000020 0.000000 0.003720 -0.000021 0.000167 23 H 0.000589 0.003007 -0.000009 0.002902 -0.000038 -0.000265 13 14 15 16 17 18 1 C 0.000893 -0.030574 -0.000005 -0.019625 0.000445 -0.015601 2 H 0.000138 -0.000015 0.000000 0.000603 -0.000007 0.000205 3 C -0.000005 -0.026764 0.000892 0.046118 -0.009904 -0.002607 4 H 0.000000 -0.005082 0.000138 -0.009582 0.000215 0.000012 5 C -0.000020 0.000285 0.000002 0.001199 -0.000021 -0.018110 6 C 0.000002 0.000026 -0.000020 -0.005697 0.000761 0.002130 7 O 0.000000 -0.000014 0.000000 -0.000443 0.000022 0.000848 8 O 0.000000 0.000031 0.000000 -0.000237 0.001405 0.000035 9 O 0.000000 0.000002 0.000000 0.000001 0.000000 -0.002754 10 C -0.036912 -0.103362 0.002528 -0.041925 0.000027 0.263965 11 H -0.002020 0.003159 -0.000032 0.000028 0.000001 -0.033005 12 C 0.404821 0.422020 -0.034956 -0.103385 0.003161 -0.105635 13 H 0.422438 -0.034947 -0.001636 0.002528 -0.000032 0.001921 14 C -0.034947 5.267042 0.404826 0.441530 -0.036369 0.009941 15 H -0.001636 0.404826 0.422458 -0.036909 -0.002021 -0.000001 16 C 0.002528 0.441530 -0.036909 5.466177 0.397125 -0.063627 17 H -0.000032 -0.036369 -0.002021 0.397125 0.415116 0.002203 18 C 0.001921 0.009941 -0.000001 -0.063627 0.002203 5.495005 19 C 0.000000 -0.105652 0.001922 0.263980 -0.033041 0.219251 20 H -0.000026 0.000168 -0.000006 0.003720 -0.000021 0.396845 21 H -0.000026 -0.000265 0.000001 0.002902 -0.000038 0.380052 22 H -0.000006 -0.001975 -0.000026 -0.053599 -0.000869 -0.043408 23 H 0.000001 0.003845 -0.000026 -0.042802 -0.000601 -0.032860 19 20 21 22 23 1 C -0.002612 0.001203 -0.004767 -0.000019 0.000571 2 H 0.000012 0.000001 0.000034 0.000001 -0.000008 3 C -0.015587 -0.000019 0.000570 0.001202 -0.004771 4 H 0.000205 0.000001 -0.000008 0.000001 0.000034 5 C 0.002130 0.000034 0.002835 0.000004 -0.000184 6 C -0.018084 0.000004 -0.000184 0.000034 0.002829 7 O 0.000847 0.000026 0.000582 0.000026 0.000589 8 O -0.002747 0.000000 -0.000009 -0.000020 0.003007 9 O 0.000035 -0.000020 0.003015 0.000000 -0.000009 10 C -0.063636 -0.053603 -0.042759 0.003720 0.002902 11 H 0.002201 -0.000869 -0.000599 -0.000021 -0.000038 12 C 0.009940 -0.001976 0.003841 0.000167 -0.000265 13 H 0.000000 -0.000026 -0.000026 -0.000006 0.000001 14 C -0.105652 0.000168 -0.000265 -0.001975 0.003845 15 H 0.001922 -0.000006 0.000001 -0.000026 -0.000026 16 C 0.263980 0.003720 0.002902 -0.053599 -0.042802 17 H -0.033041 -0.000021 -0.000038 -0.000869 -0.000601 18 C 0.219251 0.396845 0.380052 -0.043408 -0.032860 19 C 5.494983 -0.043421 -0.032856 0.396844 0.380054 20 H -0.043421 0.472175 -0.025179 -0.006043 0.001860 21 H -0.032856 -0.025179 0.457421 0.001858 -0.004039 22 H 0.396844 -0.006043 0.001858 0.472160 -0.025171 23 H 0.380054 0.001860 -0.004039 -0.025171 0.457484 Mulliken atomic charges: 1 1 C -0.350828 2 H 0.287670 3 C -0.350862 4 H 0.287687 5 C 0.897220 6 C 0.897157 7 O -0.716313 8 O -0.583214 9 O -0.583256 10 C -0.248139 11 H 0.262506 12 C -0.207821 13 H 0.242887 14 C -0.207855 15 H 0.242872 16 C -0.248079 17 H 0.262441 18 C -0.454806 19 C -0.454770 20 H 0.255146 21 H 0.257618 22 H 0.255139 23 H 0.257599 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063157 3 C -0.063174 5 C 0.897220 6 C 0.897157 7 O -0.716313 8 O -0.583214 9 O -0.583256 10 C 0.014367 12 C 0.035066 14 C 0.035017 16 C 0.014361 18 C 0.057958 19 C 0.057968 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1847.3571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5106 Y= -0.0010 Z= -2.2076 Tot= 5.9364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0035 YY= -84.6384 ZZ= -70.1071 XY= 0.0024 XZ= -2.0886 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7539 YY= -4.3887 ZZ= 10.1426 XY= 0.0024 XZ= -2.0886 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5656 YYY= -0.0170 ZZZ= 1.6748 XYY= -30.7211 XXY= 0.0092 XXZ= -14.3823 XZZ= -0.5317 YZZ= 0.0036 YYZ= -5.9698 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.3563 YYYY= -857.6496 ZZZZ= -408.7102 XXXY= 0.0367 XXXZ= 12.9266 YYYX= 0.0059 YYYZ= -0.0157 ZZZX= 7.5766 ZZZY= -0.0032 XXYY= -375.3867 XXZZ= -245.9083 YYZZ= -186.0746 XXYZ= 0.0025 YYXZ= 0.9439 ZZXY= 0.0007 N-N= 8.243072499704D+02 E-N=-3.065735842016D+03 KE= 6.044420219982D+02 1|1|UNPC-CHWS-132|FTS|RHF|3-21G|C10H10O3|XL3209|21-Mar-2012|0||# opt=( ts,modredundant) hf/3-21g geom=connectivity||Title Card Required||0,1| C,0.3802265839,0.686586185,-1.1417447098|H,0.0699767439,1.3204982577,- 1.9370851423|C,0.3806181815,-0.686540967,-1.1417839817|H,0.069931496,- 1.3205620449,-1.9368232331|C,1.4329135225,1.1448214091,-0.2055382776|C ,1.433589045,-1.1442451087,-0.2055937135|O,1.963244953,0.0005053746,0. 3916043978|O,1.8133793516,-2.238698429,0.0714973284|O,1.8118094788,2.2 396114143,0.07153274|C,-1.3768779319,1.3625753624,0.109452241|H,-1.247 2804138,2.4225055729,-0.0053246495|C,-2.3029184045,0.6981515861,-0.650 7575148|H,-2.8585451479,1.2242153973,-1.4032051287|C,-2.3027238372,-0. 699492992,-0.650361756|H,-2.8582249303,-1.2261035815,-1.4025197901|C,- 1.3762362449,-1.363113874,0.1099955989|H,-1.246672064,-2.4231693532,-0 .0037366977|C,-0.9438243691,0.7795439641,1.4433783566|C,-0.9434147742, -0.7792996594,1.4436896649|H,-1.6717782104,1.123912135,2.1702067149|H, 0.0082689944,1.1783433818,1.7576358286|H,-1.6710626032,-1.1239030385,2 .1706821683|H,0.0089833307,-1.1775487021,1.7576280056||Version=IA32W-G 09RevB.01|State=1-A|HF=-605.6035911|RMSD=3.929e-009|RMSF=3.004e-005|Di pole=-2.1689854,-0.0006483,-0.8662159|Quadrupole=-4.2811635,-3.2629187 ,7.5440823,0.0016596,-1.540149,-0.0018888|PG=C01 [X(C10H10O3)]||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 7 minutes 5.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 16:19:30 2012.