Entering Link 1 = C:\G09W\l1.exe PID= 2732. 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 10-Nov-2011 ****************************************** %chk=D:\3rdyearlab-mod3\Diels-Alder\Regioselectivity2\MJWTS_exo_guess_optfreq.ch k ----------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq am1 geom=connectivity ----------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4685 1.14386 -0.22198 C 0.29274 0.73667 -1.04075 C 0.29466 -0.73911 -1.03932 C 1.47226 -1.14201 -0.22127 H 0.12046 1.28558 -1.9765 H 0.12284 -1.28979 -1.9742 O 2.13832 0.00216 0.25321 O 1.94794 2.21616 0.11152 O 1.95561 -2.21257 0.11211 C -1.3159 1.30667 0.00203 C -2.50267 0.67408 -0.55182 C -2.5005 -0.68352 -0.54816 C -1.31107 -1.30902 0.00799 H -1.21964 2.40009 -0.11521 H -3.30271 1.28933 -0.98021 H -3.29862 -1.30373 -0.97296 H -1.21097 -2.40267 -0.10396 C -0.96554 0.76555 1.36355 H -1.72271 1.14248 2.10279 H 0.03181 1.15812 1.6951 C -0.96189 -0.76014 1.36676 H -1.71657 -1.13759 2.10834 H 0.03751 -1.14602 1.69999 The following ModRedundant input section has been read: B 2 10 D B 3 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4895 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4064 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.221 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.3957 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4758 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0985 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.0 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.4312 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4894 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0985 calculate D2E/DX2 analytically ! ! R11 R(3,13) 2.0 calculate D2E/DX2 analytically ! ! R12 R(3,17) 2.4309 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.4064 calculate D2E/DX2 analytically ! ! R14 R(4,9) 1.221 calculate D2E/DX2 analytically ! ! R15 R(4,23) 2.3979 calculate D2E/DX2 analytically ! ! R16 R(5,10) 2.445 calculate D2E/DX2 analytically ! ! R17 R(6,13) 2.4465 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.4544 calculate D2E/DX2 analytically ! ! R19 R(10,14) 1.1039 calculate D2E/DX2 analytically ! ! R20 R(10,18) 1.5064 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.3576 calculate D2E/DX2 analytically ! ! R22 R(11,15) 1.0964 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.4544 calculate D2E/DX2 analytically ! ! R24 R(12,16) 1.0964 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.1039 calculate D2E/DX2 analytically ! ! R26 R(13,21) 1.5065 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.1233 calculate D2E/DX2 analytically ! ! R28 R(18,20) 1.1219 calculate D2E/DX2 analytically ! ! R29 R(18,21) 1.5257 calculate D2E/DX2 analytically ! ! R30 R(21,22) 1.1234 calculate D2E/DX2 analytically ! ! R31 R(21,23) 1.1219 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.8619 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 134.4398 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 88.1732 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 115.6977 calculate D2E/DX2 analytically ! ! A5 A(7,1,20) 91.1504 calculate D2E/DX2 analytically ! ! A6 A(8,1,20) 90.6696 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 105.7724 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 117.0952 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 105.6872 calculate D2E/DX2 analytically ! ! A10 A(1,2,14) 95.4358 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 120.0488 calculate D2E/DX2 analytically ! ! A12 A(3,2,10) 106.5908 calculate D2E/DX2 analytically ! ! A13 A(3,2,14) 133.2061 calculate D2E/DX2 analytically ! ! A14 A(5,2,14) 83.3873 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 105.7875 calculate D2E/DX2 analytically ! ! A16 A(2,3,6) 120.017 calculate D2E/DX2 analytically ! ! A17 A(2,3,13) 106.5242 calculate D2E/DX2 analytically ! ! A18 A(2,3,17) 133.15 calculate D2E/DX2 analytically ! ! A19 A(4,3,6) 117.0961 calculate D2E/DX2 analytically ! ! A20 A(4,3,13) 105.6702 calculate D2E/DX2 analytically ! ! A21 A(4,3,17) 95.3508 calculate D2E/DX2 analytically ! ! A22 A(6,3,17) 83.5425 calculate D2E/DX2 analytically ! ! A23 A(3,4,7) 109.8578 calculate D2E/DX2 analytically ! ! A24 A(3,4,9) 134.4378 calculate D2E/DX2 analytically ! ! A25 A(3,4,23) 88.1341 calculate D2E/DX2 analytically ! ! A26 A(7,4,9) 115.7039 calculate D2E/DX2 analytically ! ! A27 A(7,4,23) 90.8261 calculate D2E/DX2 analytically ! ! A28 A(9,4,23) 90.9528 calculate D2E/DX2 analytically ! ! A29 A(1,7,4) 108.7168 calculate D2E/DX2 analytically ! ! A30 A(2,10,11) 109.4994 calculate D2E/DX2 analytically ! ! A31 A(2,10,18) 100.4745 calculate D2E/DX2 analytically ! ! A32 A(5,10,11) 99.6397 calculate D2E/DX2 analytically ! ! A33 A(5,10,14) 82.6101 calculate D2E/DX2 analytically ! ! A34 A(5,10,18) 126.2736 calculate D2E/DX2 analytically ! ! A35 A(11,10,14) 117.4858 calculate D2E/DX2 analytically ! ! A36 A(11,10,18) 112.1925 calculate D2E/DX2 analytically ! ! A37 A(14,10,18) 115.563 calculate D2E/DX2 analytically ! ! A38 A(10,11,12) 115.6335 calculate D2E/DX2 analytically ! ! A39 A(10,11,15) 120.0083 calculate D2E/DX2 analytically ! ! A40 A(12,11,15) 124.2889 calculate D2E/DX2 analytically ! ! A41 A(11,12,13) 115.62 calculate D2E/DX2 analytically ! ! A42 A(11,12,16) 124.2958 calculate D2E/DX2 analytically ! ! A43 A(13,12,16) 120.0131 calculate D2E/DX2 analytically ! ! A44 A(3,13,12) 109.4998 calculate D2E/DX2 analytically ! ! A45 A(3,13,21) 100.5092 calculate D2E/DX2 analytically ! ! A46 A(6,13,12) 99.5626 calculate D2E/DX2 analytically ! ! A47 A(6,13,17) 82.6736 calculate D2E/DX2 analytically ! ! A48 A(6,13,21) 126.3027 calculate D2E/DX2 analytically ! ! A49 A(12,13,17) 117.4809 calculate D2E/DX2 analytically ! ! A50 A(12,13,21) 112.1954 calculate D2E/DX2 analytically ! ! A51 A(17,13,21) 115.5569 calculate D2E/DX2 analytically ! ! A52 A(10,18,19) 108.5107 calculate D2E/DX2 analytically ! ! A53 A(10,18,20) 110.3743 calculate D2E/DX2 analytically ! ! A54 A(10,18,21) 111.2019 calculate D2E/DX2 analytically ! ! A55 A(19,18,20) 106.6972 calculate D2E/DX2 analytically ! ! A56 A(19,18,21) 109.6195 calculate D2E/DX2 analytically ! ! A57 A(20,18,21) 110.314 calculate D2E/DX2 analytically ! ! A58 A(1,20,18) 107.1301 calculate D2E/DX2 analytically ! ! A59 A(13,21,18) 111.2169 calculate D2E/DX2 analytically ! ! A60 A(13,21,22) 108.4988 calculate D2E/DX2 analytically ! ! A61 A(13,21,23) 110.4294 calculate D2E/DX2 analytically ! ! A62 A(18,21,22) 109.6199 calculate D2E/DX2 analytically ! ! A63 A(18,21,23) 110.285 calculate D2E/DX2 analytically ! ! A64 A(22,21,23) 106.6657 calculate D2E/DX2 analytically ! ! A65 A(4,23,21) 107.1238 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -0.3072 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -137.1083 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,10) 112.4925 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 137.5522 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 179.983 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) 43.1819 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,10) -67.2173 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,14) -42.1575 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,3) -90.8708 calculate D2E/DX2 analytically ! ! D10 D(20,1,2,5) 132.3281 calculate D2E/DX2 analytically ! ! D11 D(20,1,2,10) 21.9289 calculate D2E/DX2 analytically ! ! D12 D(20,1,2,14) 46.9887 calculate D2E/DX2 analytically ! ! D13 D(2,1,7,4) 0.5805 calculate D2E/DX2 analytically ! ! D14 D(8,1,7,4) -179.6495 calculate D2E/DX2 analytically ! ! D15 D(20,1,7,4) 89.0535 calculate D2E/DX2 analytically ! ! D16 D(2,1,20,18) 5.7068 calculate D2E/DX2 analytically ! ! D17 D(7,1,20,18) -104.1308 calculate D2E/DX2 analytically ! ! D18 D(8,1,20,18) 140.1491 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -0.0679 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,6) -135.3037 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,13) 112.059 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,17) 113.3775 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,4) 135.181 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,6) -0.0548 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,13) -112.6921 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,17) -111.3736 calculate D2E/DX2 analytically ! ! D27 D(10,2,3,4) -112.2358 calculate D2E/DX2 analytically ! ! D28 D(10,2,3,6) 112.5285 calculate D2E/DX2 analytically ! ! D29 D(10,2,3,13) -0.1089 calculate D2E/DX2 analytically ! ! D30 D(10,2,3,17) 1.2096 calculate D2E/DX2 analytically ! ! D31 D(14,2,3,4) -113.6677 calculate D2E/DX2 analytically ! ! D32 D(14,2,3,6) 111.0966 calculate D2E/DX2 analytically ! ! D33 D(14,2,3,13) -1.5408 calculate D2E/DX2 analytically ! ! D34 D(14,2,3,17) -0.2223 calculate D2E/DX2 analytically ! ! D35 D(1,2,10,11) -166.3975 calculate D2E/DX2 analytically ! ! D36 D(1,2,10,18) -48.171 calculate D2E/DX2 analytically ! ! D37 D(3,2,10,11) -54.1708 calculate D2E/DX2 analytically ! ! D38 D(3,2,10,18) 64.0558 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,7) 0.423 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,9) -179.8676 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,23) 90.6276 calculate D2E/DX2 analytically ! ! D42 D(6,3,4,7) 137.1938 calculate D2E/DX2 analytically ! ! D43 D(6,3,4,9) -43.0968 calculate D2E/DX2 analytically ! ! D44 D(6,3,4,23) -132.6015 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,7) -112.3012 calculate D2E/DX2 analytically ! ! D46 D(13,3,4,9) 67.4082 calculate D2E/DX2 analytically ! ! D47 D(13,3,4,23) -22.0965 calculate D2E/DX2 analytically ! ! D48 D(17,3,4,7) -137.3352 calculate D2E/DX2 analytically ! ! D49 D(17,3,4,9) 42.3742 calculate D2E/DX2 analytically ! ! D50 D(17,3,4,23) -47.1306 calculate D2E/DX2 analytically ! ! D51 D(2,3,13,12) 54.3711 calculate D2E/DX2 analytically ! ! D52 D(2,3,13,21) -63.8762 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,12) 166.5792 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,21) 48.3319 calculate D2E/DX2 analytically ! ! D55 D(3,4,7,1) -0.6254 calculate D2E/DX2 analytically ! ! D56 D(9,4,7,1) 179.6049 calculate D2E/DX2 analytically ! ! D57 D(23,4,7,1) -88.9398 calculate D2E/DX2 analytically ! ! D58 D(3,4,23,21) -5.4189 calculate D2E/DX2 analytically ! ! D59 D(7,4,23,21) 104.4234 calculate D2E/DX2 analytically ! ! D60 D(9,4,23,21) -139.8508 calculate D2E/DX2 analytically ! ! D61 D(2,10,11,12) 59.661 calculate D2E/DX2 analytically ! ! D62 D(2,10,11,15) -117.441 calculate D2E/DX2 analytically ! ! D63 D(5,10,11,12) 84.8475 calculate D2E/DX2 analytically ! ! D64 D(5,10,11,15) -92.2546 calculate D2E/DX2 analytically ! ! D65 D(14,10,11,12) 171.4823 calculate D2E/DX2 analytically ! ! D66 D(14,10,11,15) -5.6197 calculate D2E/DX2 analytically ! ! D67 D(18,10,11,12) -50.9942 calculate D2E/DX2 analytically ! ! D68 D(18,10,11,15) 131.9037 calculate D2E/DX2 analytically ! ! D69 D(2,10,18,19) 171.9078 calculate D2E/DX2 analytically ! ! D70 D(2,10,18,20) 55.3211 calculate D2E/DX2 analytically ! ! D71 D(2,10,18,21) -67.4501 calculate D2E/DX2 analytically ! ! D72 D(5,10,18,19) 166.561 calculate D2E/DX2 analytically ! ! D73 D(5,10,18,20) 49.9743 calculate D2E/DX2 analytically ! ! D74 D(5,10,18,21) -72.7969 calculate D2E/DX2 analytically ! ! D75 D(11,10,18,19) -71.8586 calculate D2E/DX2 analytically ! ! D76 D(11,10,18,20) 171.5547 calculate D2E/DX2 analytically ! ! D77 D(11,10,18,21) 48.7835 calculate D2E/DX2 analytically ! ! D78 D(14,10,18,19) 66.5304 calculate D2E/DX2 analytically ! ! D79 D(14,10,18,20) -50.0563 calculate D2E/DX2 analytically ! ! D80 D(14,10,18,21) -172.8275 calculate D2E/DX2 analytically ! ! D81 D(10,11,12,13) -0.0551 calculate D2E/DX2 analytically ! ! D82 D(10,11,12,16) -176.9784 calculate D2E/DX2 analytically ! ! D83 D(15,11,12,13) 176.9074 calculate D2E/DX2 analytically ! ! D84 D(15,11,12,16) -0.0159 calculate D2E/DX2 analytically ! ! D85 D(11,12,13,3) -59.654 calculate D2E/DX2 analytically ! ! D86 D(11,12,13,6) -84.7772 calculate D2E/DX2 analytically ! ! D87 D(11,12,13,17) -171.4442 calculate D2E/DX2 analytically ! ! D88 D(11,12,13,21) 51.0447 calculate D2E/DX2 analytically ! ! D89 D(16,12,13,3) 117.4108 calculate D2E/DX2 analytically ! ! D90 D(16,12,13,6) 92.2877 calculate D2E/DX2 analytically ! ! D91 D(16,12,13,17) 5.6206 calculate D2E/DX2 analytically ! ! D92 D(16,12,13,21) -131.8905 calculate D2E/DX2 analytically ! ! D93 D(3,13,21,18) 67.5418 calculate D2E/DX2 analytically ! ! D94 D(3,13,21,22) -171.814 calculate D2E/DX2 analytically ! ! D95 D(3,13,21,23) -55.2414 calculate D2E/DX2 analytically ! ! D96 D(6,13,21,18) 72.7788 calculate D2E/DX2 analytically ! ! D97 D(6,13,21,22) -166.577 calculate D2E/DX2 analytically ! ! D98 D(6,13,21,23) -50.0043 calculate D2E/DX2 analytically ! ! D99 D(12,13,21,18) -48.7124 calculate D2E/DX2 analytically ! ! D100 D(12,13,21,22) 71.9318 calculate D2E/DX2 analytically ! ! D101 D(12,13,21,23) -171.4955 calculate D2E/DX2 analytically ! ! D102 D(17,13,21,18) 172.9103 calculate D2E/DX2 analytically ! ! D103 D(17,13,21,22) -66.4455 calculate D2E/DX2 analytically ! ! D104 D(17,13,21,23) 50.1271 calculate D2E/DX2 analytically ! ! D105 D(10,18,20,1) -40.2077 calculate D2E/DX2 analytically ! ! D106 D(19,18,20,1) -157.9166 calculate D2E/DX2 analytically ! ! D107 D(21,18,20,1) 83.0811 calculate D2E/DX2 analytically ! ! D108 D(10,18,21,13) -0.061 calculate D2E/DX2 analytically ! ! D109 D(10,18,21,22) -120.0426 calculate D2E/DX2 analytically ! ! D110 D(10,18,21,23) 122.8053 calculate D2E/DX2 analytically ! ! D111 D(19,18,21,13) 119.9257 calculate D2E/DX2 analytically ! ! D112 D(19,18,21,22) -0.056 calculate D2E/DX2 analytically ! ! D113 D(19,18,21,23) -117.208 calculate D2E/DX2 analytically ! ! D114 D(20,18,21,13) -122.8669 calculate D2E/DX2 analytically ! ! D115 D(20,18,21,22) 117.1514 calculate D2E/DX2 analytically ! ! D116 D(20,18,21,23) -0.0006 calculate D2E/DX2 analytically ! ! D117 D(13,21,23,4) 39.9885 calculate D2E/DX2 analytically ! ! D118 D(18,21,23,4) -83.3373 calculate D2E/DX2 analytically ! ! D119 D(22,21,23,4) 157.6944 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468505 1.143863 -0.221976 2 6 0 0.292741 0.736669 -1.040751 3 6 0 0.294655 -0.739110 -1.039315 4 6 0 1.472265 -1.142007 -0.221271 5 1 0 0.120459 1.285576 -1.976502 6 1 0 0.122839 -1.289790 -1.974197 7 8 0 2.138324 0.002162 0.253209 8 8 0 1.947941 2.216157 0.111515 9 8 0 1.955613 -2.212569 0.112106 10 6 0 -1.315898 1.306667 0.002028 11 6 0 -2.502668 0.674077 -0.551821 12 6 0 -2.500502 -0.683525 -0.548164 13 6 0 -1.311075 -1.309016 0.007987 14 1 0 -1.219636 2.400090 -0.115207 15 1 0 -3.302706 1.289332 -0.980209 16 1 0 -3.298617 -1.303729 -0.972964 17 1 0 -1.210972 -2.402671 -0.103957 18 6 0 -0.965536 0.765551 1.363555 19 1 0 -1.722705 1.142475 2.102785 20 1 0 0.031807 1.158124 1.695101 21 6 0 -0.961893 -0.760137 1.366756 22 1 0 -1.716573 -1.137589 2.108343 23 1 0 0.037509 -1.146019 1.699992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489503 0.000000 3 C 2.364646 1.475781 0.000000 4 C 2.285873 2.364794 1.489392 0.000000 5 H 2.217132 1.098458 2.237859 3.286544 0.000000 6 H 3.286907 2.237571 1.098532 2.217101 2.575368 7 O 1.406393 2.370657 2.370489 1.406375 3.269640 8 O 1.221020 2.501258 3.576502 3.407973 2.926686 9 O 3.408008 3.576622 2.501127 1.221011 4.468455 10 C 2.798138 2.000001 2.804190 3.717488 2.445025 11 C 4.012444 2.838534 3.171713 4.382638 3.047037 12 C 4.381639 3.172034 2.838525 4.012474 3.575883 13 C 3.714238 2.803017 2.000001 2.797755 3.566426 14 H 2.969109 2.431231 3.605777 4.450172 2.549984 15 H 4.833273 3.638178 4.130263 5.411815 3.565202 16 H 5.411113 4.131062 3.637967 4.832444 4.404732 17 H 4.446508 3.604746 2.430894 2.966951 4.345377 18 C 2.929433 2.713812 3.102559 3.477545 3.550463 19 H 3.948207 3.756131 4.181256 4.563763 4.478651 20 H 2.395723 2.780395 3.338506 3.322350 3.674884 21 C 3.472192 3.100101 2.714505 2.931344 4.066178 22 H 4.558522 4.179351 3.756538 3.949153 5.092383 23 H 3.314403 3.334865 2.781277 2.397872 4.408644 6 7 8 9 10 6 H 0.000000 7 O 3.269963 0.000000 8 O 4.469100 2.226679 0.000000 9 O 2.926302 2.226730 4.428733 0.000000 10 C 3.566093 3.700875 3.389956 4.806238 0.000000 11 C 3.573963 4.757978 4.756674 5.352550 1.454422 12 C 3.046809 4.757214 5.350886 4.757195 2.380518 13 C 2.446535 3.698334 4.801953 3.390944 2.615695 14 H 4.344341 4.142667 3.181003 5.604507 1.103895 15 H 4.401617 5.725639 5.442441 6.411426 2.216416 16 H 3.564972 5.724438 6.410309 5.441535 3.419935 17 H 2.552519 4.138669 5.599887 3.179636 3.712336 18 C 4.068116 3.383723 3.487149 4.355277 1.506424 19 H 5.093499 4.430440 4.311797 5.361824 2.146074 20 H 4.411838 2.802270 2.701620 4.191477 2.169071 21 C 3.552343 3.381188 4.347539 3.492212 2.501896 22 H 4.480372 4.427278 5.353839 4.315727 3.251383 23 H 3.677990 2.797307 4.180578 2.708880 3.275738 11 12 13 14 15 11 C 0.000000 12 C 1.357609 0.000000 13 C 2.380323 1.454401 0.000000 14 H 2.194521 3.367009 3.712278 0.000000 15 H 1.096410 2.173098 3.419728 2.514198 0.000000 16 H 2.173158 1.096401 2.216443 4.333149 2.593074 17 H 3.366815 2.194465 1.103917 4.802782 4.332904 18 C 2.457602 2.847914 2.502157 2.218788 3.351110 19 H 2.806185 3.311613 3.250758 2.598877 3.467395 20 H 3.421479 3.851818 3.276655 2.527014 4.277087 21 C 2.848139 2.457663 1.506469 3.499955 3.897175 22 H 3.313088 2.806733 2.145998 4.207884 4.236144 23 H 3.851741 3.421930 2.169821 4.177350 4.926606 16 17 18 19 20 16 H 0.000000 17 H 2.514182 0.000000 18 C 3.896730 3.500209 0.000000 19 H 4.234105 4.207095 1.123317 0.000000 20 H 4.926562 4.178561 1.121931 1.801323 0.000000 21 C 3.351129 2.218774 1.525696 2.177271 2.185172 22 H 3.467696 2.598141 2.177317 2.280079 2.915116 23 H 4.277768 2.528262 2.184809 2.915099 2.304156 21 22 23 21 C 0.000000 22 H 1.123371 0.000000 23 H 1.121942 1.801007 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468505 1.143863 -0.221976 2 6 0 0.292741 0.736669 -1.040751 3 6 0 0.294655 -0.739110 -1.039315 4 6 0 1.472265 -1.142007 -0.221271 5 1 0 0.120459 1.285576 -1.976502 6 1 0 0.122839 -1.289790 -1.974197 7 8 0 2.138324 0.002162 0.253209 8 8 0 1.947941 2.216157 0.111515 9 8 0 1.955613 -2.212569 0.112106 10 6 0 -1.315898 1.306667 0.002028 11 6 0 -2.502668 0.674077 -0.551821 12 6 0 -2.500502 -0.683525 -0.548164 13 6 0 -1.311075 -1.309016 0.007987 14 1 0 -1.219636 2.400090 -0.115207 15 1 0 -3.302706 1.289332 -0.980209 16 1 0 -3.298617 -1.303729 -0.972964 17 1 0 -1.210972 -2.402671 -0.103957 18 6 0 -0.965536 0.765551 1.363555 19 1 0 -1.722705 1.142475 2.102785 20 1 0 0.031807 1.158124 1.695101 21 6 0 -0.961893 -0.760137 1.366756 22 1 0 -1.716573 -1.137589 2.108343 23 1 0 0.037509 -1.146019 1.699992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2758939 0.8450341 0.6446434 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1465306005 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.620967754850E-01 A.U. after 15 cycles Convg = 0.8870D-08 -V/T = 0.9987 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.05D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.58D-03 Max=2.54D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.26D-04 Max=5.65D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=8.38D-04 LinEq1: Iter= 4 NonCon= 69 RMS=2.22D-05 Max=2.56D-04 LinEq1: Iter= 5 NonCon= 39 RMS=3.69D-06 Max=6.16D-05 LinEq1: Iter= 6 NonCon= 2 RMS=7.53D-07 Max=1.22D-05 LinEq1: Iter= 7 NonCon= 0 RMS=1.46D-07 Max=1.73D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55211 -1.45717 -1.44338 -1.36630 -1.22271 Alpha occ. eigenvalues -- -1.18379 -1.16549 -0.97494 -0.88092 -0.86819 Alpha occ. eigenvalues -- -0.83765 -0.79776 -0.67526 -0.66392 -0.66357 Alpha occ. eigenvalues -- -0.65498 -0.62906 -0.58813 -0.58192 -0.55754 Alpha occ. eigenvalues -- -0.55737 -0.54272 -0.54001 -0.52413 -0.51809 Alpha occ. eigenvalues -- -0.48505 -0.47191 -0.45402 -0.44965 -0.44068 Alpha occ. eigenvalues -- -0.42966 -0.42412 -0.37947 -0.36903 Alpha virt. eigenvalues -- -0.02263 -0.00210 0.02431 0.05808 0.06757 Alpha virt. eigenvalues -- 0.06865 0.09860 0.10905 0.11714 0.12024 Alpha virt. eigenvalues -- 0.12100 0.12547 0.12732 0.12934 0.14155 Alpha virt. eigenvalues -- 0.14691 0.14839 0.15159 0.15425 0.15556 Alpha virt. eigenvalues -- 0.15907 0.16212 0.16670 0.17646 0.18864 Alpha virt. eigenvalues -- 0.19596 0.22747 0.23146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.683900 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.198926 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.198885 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.683890 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845671 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845658 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.262394 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265096 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265039 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.043378 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.147773 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.147772 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.043297 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.873189 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853704 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853675 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.873202 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.162499 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.901733 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.893022 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.162501 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901731 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.893066 Mulliken atomic charges: 1 1 C 0.316100 2 C -0.198926 3 C -0.198885 4 C 0.316110 5 H 0.154329 6 H 0.154342 7 O -0.262394 8 O -0.265096 9 O -0.265039 10 C -0.043378 11 C -0.147773 12 C -0.147772 13 C -0.043297 14 H 0.126811 15 H 0.146296 16 H 0.146325 17 H 0.126798 18 C -0.162499 19 H 0.098267 20 H 0.106978 21 C -0.162501 22 H 0.098269 23 H 0.106934 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.316100 2 C -0.044597 3 C -0.044544 4 C 0.316110 7 O -0.262394 8 O -0.265096 9 O -0.265039 10 C 0.083433 11 C -0.001477 12 C -0.001447 13 C 0.083501 18 C 0.042747 21 C 0.042702 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.316100 2 C -0.198926 3 C -0.198885 4 C 0.316110 5 H 0.154329 6 H 0.154342 7 O -0.262394 8 O -0.265096 9 O -0.265039 10 C -0.043378 11 C -0.147773 12 C -0.147772 13 C -0.043297 14 H 0.126811 15 H 0.146296 16 H 0.146325 17 H 0.126798 18 C -0.162499 19 H 0.098267 20 H 0.106978 21 C -0.162501 22 H 0.098269 23 H 0.106934 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.316100 2 C -0.044597 3 C -0.044544 4 C 0.316110 5 H 0.000000 6 H 0.000000 7 O -0.262394 8 O -0.265096 9 O -0.265039 10 C 0.083433 11 C -0.001477 12 C -0.001447 13 C 0.083501 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.042747 19 H 0.000000 20 H 0.000000 21 C 0.042702 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.7367 Y= -0.0068 Z= -1.7969 Tot= 6.0115 N-N= 4.691465306005D+02 E-N=-8.406216746662D+02 KE=-4.709421096747D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.554 -0.061 100.280 -0.681 -0.052 46.172 Calling FoFJK, ICntrl= 100147 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 -0.000072595 0.000007907 -0.000072305 2 6 -0.049740657 0.010119895 0.022696577 3 6 -0.049783330 -0.010066222 0.022699510 4 6 -0.000098619 -0.000007144 0.000001348 5 1 0.000007757 -0.000022133 -0.000027013 6 1 -0.000043347 -0.000002861 0.000062153 7 8 0.000010585 0.000012790 0.000063256 8 8 0.000027219 0.000018722 -0.000014861 9 8 0.000023383 -0.000015114 0.000003830 10 6 0.042044198 -0.003840522 -0.013253072 11 6 0.007755220 -0.006276850 -0.009348600 12 6 0.007803619 0.006307609 -0.009451850 13 6 0.042073931 0.003782130 -0.013261038 14 1 0.000005884 -0.000023401 0.000023749 15 1 -0.000007539 -0.000031122 -0.000030914 16 1 -0.000003929 0.000033662 -0.000040686 17 1 -0.000003155 0.000022373 0.000037393 18 6 -0.000010948 -0.000086379 -0.000146240 19 1 0.000018463 0.000008510 0.000026336 20 1 -0.000013575 -0.000008712 0.000104280 21 6 -0.000002890 0.000090231 -0.000056981 22 1 0.000007617 0.000009699 0.000000888 23 1 0.000002707 -0.000033069 -0.000015761 ------------------------------------------------------------------- Cartesian Forces: Max 0.049783330 RMS 0.012325415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025793836 RMS 0.004019184 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02024 -0.00334 0.00022 0.00321 0.00548 Eigenvalues --- 0.00747 0.00956 0.00970 0.01099 0.01272 Eigenvalues --- 0.01371 0.01473 0.01651 0.01825 0.01881 Eigenvalues --- 0.01991 0.02171 0.02326 0.02450 0.02803 Eigenvalues --- 0.03120 0.03126 0.03412 0.03678 0.03768 Eigenvalues --- 0.04952 0.05212 0.05359 0.05838 0.06247 Eigenvalues --- 0.06646 0.07719 0.08227 0.09983 0.10552 Eigenvalues --- 0.10785 0.11414 0.11821 0.15131 0.18973 Eigenvalues --- 0.23793 0.25310 0.25588 0.27143 0.27838 Eigenvalues --- 0.28215 0.28945 0.29053 0.31139 0.31568 Eigenvalues --- 0.33163 0.34867 0.34926 0.36152 0.36729 Eigenvalues --- 0.38060 0.38985 0.41845 0.49305 0.56059 Eigenvalues --- 0.67540 1.17447 1.18329 Eigenvectors required to have negative eigenvalues: R7 R11 R17 R16 R8 1 0.43474 0.43470 0.23541 0.23484 0.23034 R12 D23 D20 D10 D44 1 0.23006 0.13503 -0.13471 -0.11877 0.11838 RFO step: Lambda0=3.763476251D-02 Lambda=-2.02513531D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.02370854 RMS(Int)= 0.00090772 Iteration 2 RMS(Cart)= 0.00090340 RMS(Int)= 0.00054493 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00054493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81475 0.00210 0.00000 -0.00946 -0.00926 2.80550 R2 2.65770 -0.00081 0.00000 0.00371 0.00383 2.66152 R3 2.30739 0.00002 0.00000 0.00071 0.00071 2.30810 R4 4.52726 -0.00389 0.00000 0.00812 0.00867 4.53593 R5 2.78882 0.00215 0.00000 -0.02189 -0.02260 2.76623 R6 2.07579 0.00611 0.00000 -0.00531 -0.00524 2.07055 R7 3.77945 -0.02579 0.00000 0.18625 0.18534 3.96479 R8 4.59436 -0.01065 0.00000 0.11978 0.11963 4.71399 R9 2.81454 0.00211 0.00000 0.00407 0.00405 2.81860 R10 2.07592 0.00608 0.00000 0.00280 0.00269 2.07862 R11 3.77946 -0.02579 0.00000 0.00435 0.00429 3.78374 R12 4.59372 -0.01064 0.00000 -0.00246 -0.00282 4.59090 R13 2.65766 -0.00081 0.00000 -0.00146 -0.00147 2.65619 R14 2.30738 0.00002 0.00000 0.00030 0.00030 2.30768 R15 4.53132 -0.00395 0.00000 -0.02194 -0.02154 4.50978 R16 4.62043 -0.01397 0.00000 0.08577 0.08579 4.70622 R17 4.62328 -0.01401 0.00000 -0.02702 -0.02699 4.59629 R18 2.74846 -0.00218 0.00000 -0.02468 -0.02385 2.72461 R19 2.08606 0.00451 0.00000 -0.00347 -0.00323 2.08283 R20 2.84673 0.00177 0.00000 -0.01573 -0.01570 2.83103 R21 2.56551 -0.00500 0.00000 0.00509 0.00599 2.57149 R22 2.07192 0.00000 0.00000 0.00205 0.00205 2.07396 R23 2.74842 -0.00217 0.00000 -0.01450 -0.01453 2.73389 R24 2.07190 0.00000 0.00000 0.00184 0.00184 2.07374 R25 2.08610 0.00448 0.00000 0.00366 0.00391 2.09001 R26 2.84681 0.00174 0.00000 -0.00549 -0.00619 2.84062 R27 2.12276 0.00001 0.00000 0.00212 0.00212 2.12488 R28 2.12014 -0.00265 0.00000 -0.00009 -0.00007 2.12007 R29 2.88315 0.00374 0.00000 0.00070 0.00045 2.88360 R30 2.12286 -0.00001 0.00000 0.00104 0.00104 2.12390 R31 2.12016 -0.00268 0.00000 -0.00071 -0.00070 2.11947 A1 1.91745 0.00124 0.00000 -0.00253 -0.00232 1.91513 A2 2.34642 -0.00094 0.00000 0.00382 0.00366 2.35008 A3 1.53891 0.00076 0.00000 0.01993 0.02006 1.55898 A4 2.01931 -0.00029 0.00000 -0.00132 -0.00138 2.01793 A5 1.59087 -0.00021 0.00000 -0.00969 -0.00952 1.58135 A6 1.58248 0.00016 0.00000 -0.01650 -0.01673 1.56575 A7 1.84608 -0.00099 0.00000 0.00862 0.00827 1.85435 A8 2.04370 -0.00301 0.00000 0.02546 0.02320 2.06689 A9 1.84459 -0.00077 0.00000 -0.02945 -0.02931 1.81528 A10 1.66567 -0.00091 0.00000 -0.01910 -0.01965 1.64602 A11 2.09525 0.00030 0.00000 0.03667 0.03499 2.13023 A12 1.86036 0.00191 0.00000 -0.01314 -0.01346 1.84690 A13 2.32489 0.00368 0.00000 -0.02488 -0.02498 2.29991 A14 1.45538 0.00077 0.00000 -0.03993 -0.03870 1.41668 A15 1.84634 -0.00099 0.00000 -0.00156 -0.00109 1.84525 A16 2.09469 0.00032 0.00000 0.01434 0.01397 2.10867 A17 1.85920 0.00194 0.00000 0.01677 0.01645 1.87565 A18 2.32391 0.00370 0.00000 0.01841 0.01820 2.34210 A19 2.04371 -0.00303 0.00000 0.00656 0.00627 2.04998 A20 1.84429 -0.00080 0.00000 -0.02163 -0.02182 1.82248 A21 1.66419 -0.00093 0.00000 -0.02048 -0.02060 1.64359 A22 1.45809 0.00074 0.00000 -0.02242 -0.02219 1.43590 A23 1.91738 0.00123 0.00000 -0.00064 -0.00086 1.91652 A24 2.34638 -0.00093 0.00000 -0.00157 -0.00146 2.34492 A25 1.53823 0.00077 0.00000 0.01567 0.01583 1.55406 A26 2.01941 -0.00029 0.00000 0.00220 0.00231 2.02172 A27 1.58521 -0.00019 0.00000 -0.00734 -0.00746 1.57775 A28 1.58743 0.00015 0.00000 -0.01100 -0.01108 1.57635 A29 1.89747 -0.00049 0.00000 -0.00389 -0.00410 1.89337 A30 1.91113 -0.00857 0.00000 -0.07200 -0.07098 1.84014 A31 1.75361 0.00363 0.00000 -0.02528 -0.02492 1.72869 A32 1.73904 -0.00857 0.00000 -0.06462 -0.06393 1.67511 A33 1.44182 0.00255 0.00000 -0.02436 -0.02333 1.41849 A34 2.20389 0.00608 0.00000 -0.03149 -0.03160 2.17229 A35 2.05051 -0.00185 0.00000 0.02528 0.02181 2.07233 A36 1.95813 0.00194 0.00000 0.04274 0.04021 1.99834 A37 2.01695 -0.00057 0.00000 0.02230 0.01997 2.03693 A38 2.01819 0.00165 0.00000 0.00975 0.00968 2.02787 A39 2.09454 -0.00082 0.00000 0.00241 0.00236 2.09690 A40 2.16925 -0.00071 0.00000 -0.01294 -0.01295 2.15630 A41 2.01795 0.00168 0.00000 0.01345 0.01258 2.03053 A42 2.16937 -0.00073 0.00000 -0.01352 -0.01310 2.15627 A43 2.09462 -0.00083 0.00000 -0.00034 0.00008 2.09471 A44 1.91113 -0.00861 0.00000 -0.04124 -0.04117 1.86996 A45 1.75422 0.00364 0.00000 0.00925 0.00975 1.76396 A46 1.73770 -0.00858 0.00000 -0.04270 -0.04228 1.69541 A47 1.44293 0.00256 0.00000 -0.01114 -0.01123 1.43170 A48 2.20440 0.00608 0.00000 0.01363 0.01403 2.21842 A49 2.05043 -0.00185 0.00000 0.00274 0.00280 2.05323 A50 1.95818 0.00194 0.00000 0.02472 0.02371 1.98189 A51 2.01685 -0.00056 0.00000 -0.00024 -0.00018 2.01667 A52 1.89387 0.00039 0.00000 -0.00467 -0.00448 1.88939 A53 1.92640 0.00011 0.00000 -0.00065 -0.00074 1.92566 A54 1.94084 -0.00068 0.00000 0.01017 0.01013 1.95097 A55 1.86222 -0.00038 0.00000 -0.00166 -0.00146 1.86076 A56 1.91322 -0.00039 0.00000 -0.00312 -0.00330 1.90993 A57 1.92534 0.00096 0.00000 -0.00069 -0.00081 1.92453 A58 1.86977 -0.00537 0.00000 0.01446 0.01415 1.88393 A59 1.94110 -0.00068 0.00000 0.00967 0.00920 1.95030 A60 1.89366 0.00038 0.00000 -0.00207 -0.00199 1.89167 A61 1.92736 0.00010 0.00000 -0.00270 -0.00268 1.92468 A62 1.91323 -0.00039 0.00000 -0.00425 -0.00429 1.90894 A63 1.92484 0.00095 0.00000 0.00101 0.00138 1.92621 A64 1.86167 -0.00036 0.00000 -0.00228 -0.00226 1.85941 A65 1.86966 -0.00535 0.00000 -0.00134 -0.00155 1.86811 D1 -0.00536 -0.00061 0.00000 0.01350 0.01373 0.00837 D2 -2.39299 0.00287 0.00000 -0.07405 -0.07419 -2.46718 D3 1.96336 0.00078 0.00000 -0.01009 -0.01019 1.95317 D4 2.40074 0.00263 0.00000 -0.02086 -0.02087 2.37987 D5 3.14130 -0.00165 0.00000 0.02027 0.02046 -3.12143 D6 0.75367 0.00183 0.00000 -0.06727 -0.06746 0.68621 D7 -1.17316 -0.00026 0.00000 -0.00332 -0.00346 -1.17663 D8 -0.73579 0.00159 0.00000 -0.01408 -0.01414 -0.74993 D9 -1.58599 -0.00063 0.00000 0.01653 0.01660 -1.56940 D10 2.30956 0.00285 0.00000 -0.07101 -0.07133 2.23823 D11 0.38273 0.00076 0.00000 -0.00706 -0.00733 0.37540 D12 0.82011 0.00261 0.00000 -0.01782 -0.01801 0.80210 D13 0.01013 0.00101 0.00000 -0.00746 -0.00758 0.00255 D14 -3.13547 0.00183 0.00000 -0.01281 -0.01287 3.13484 D15 1.55428 0.00176 0.00000 0.01021 0.01030 1.56457 D16 0.09960 0.00159 0.00000 0.00297 0.00339 0.10299 D17 -1.81743 0.00034 0.00000 0.00504 0.00538 -1.81205 D18 2.44606 0.00064 0.00000 0.00705 0.00717 2.45323 D19 -0.00119 0.00000 0.00000 -0.01380 -0.01398 -0.01517 D20 -2.36149 0.00538 0.00000 -0.03613 -0.03651 -2.39801 D21 1.95580 -0.00050 0.00000 -0.03171 -0.03210 1.92370 D22 1.97881 0.00008 0.00000 -0.03409 -0.03435 1.94446 D23 2.35935 -0.00537 0.00000 0.07050 0.07111 2.43046 D24 -0.00096 0.00000 0.00000 0.04817 0.04858 0.04762 D25 -1.96685 -0.00588 0.00000 0.05259 0.05298 -1.91386 D26 -1.94384 -0.00530 0.00000 0.05021 0.05074 -1.89310 D27 -1.95888 0.00049 0.00000 0.02122 0.02109 -1.93779 D28 1.96399 0.00586 0.00000 -0.00111 -0.00144 1.96256 D29 -0.00190 -0.00002 0.00000 0.00331 0.00297 0.00107 D30 0.02111 0.00056 0.00000 0.00094 0.00072 0.02184 D31 -1.98388 -0.00009 0.00000 0.02376 0.02399 -1.95989 D32 1.93900 0.00528 0.00000 0.00143 0.00146 1.94046 D33 -0.02689 -0.00060 0.00000 0.00585 0.00587 -0.02103 D34 -0.00388 -0.00002 0.00000 0.00347 0.00362 -0.00026 D35 -2.90418 -0.00140 0.00000 -0.00914 -0.00926 -2.91345 D36 -0.84074 -0.00081 0.00000 -0.00216 -0.00180 -0.84255 D37 -0.94546 -0.00204 0.00000 -0.01787 -0.01778 -0.96324 D38 1.11798 -0.00146 0.00000 -0.01088 -0.01032 1.10766 D39 0.00738 0.00061 0.00000 0.01003 0.01006 0.01745 D40 -3.13928 0.00165 0.00000 0.00792 0.00790 -3.13138 D41 1.58175 0.00065 0.00000 0.00790 0.00786 1.58961 D42 2.39448 -0.00285 0.00000 0.03583 0.03590 2.43038 D43 -0.75218 -0.00181 0.00000 0.03372 0.03374 -0.71844 D44 -2.31433 -0.00281 0.00000 0.03370 0.03370 -2.28064 D45 -1.96003 -0.00080 0.00000 0.00105 0.00130 -1.95873 D46 1.17650 0.00024 0.00000 -0.00106 -0.00086 1.17564 D47 -0.38566 -0.00077 0.00000 -0.00108 -0.00090 -0.38656 D48 -2.39695 -0.00265 0.00000 0.00060 0.00062 -2.39633 D49 0.73957 -0.00161 0.00000 -0.00150 -0.00154 0.73803 D50 -0.82258 -0.00261 0.00000 -0.00153 -0.00158 -0.82417 D51 0.94896 0.00203 0.00000 0.02164 0.02030 0.96926 D52 -1.11485 0.00146 0.00000 0.00549 0.00531 -1.10954 D53 2.90736 0.00139 0.00000 0.01758 0.01631 2.92367 D54 0.84355 0.00082 0.00000 0.00144 0.00131 0.84486 D55 -0.01091 -0.00101 0.00000 -0.00166 -0.00157 -0.01249 D56 3.13470 -0.00183 0.00000 0.00002 0.00015 3.13485 D57 -1.55229 -0.00177 0.00000 -0.01568 -0.01571 -1.56800 D58 -0.09458 -0.00160 0.00000 0.00722 0.00728 -0.08730 D59 1.82253 -0.00037 0.00000 0.00686 0.00663 1.82916 D60 -2.44086 -0.00066 0.00000 0.00861 0.00862 -2.43224 D61 1.04128 0.00288 0.00000 0.01260 0.01211 1.05339 D62 -2.04973 0.00030 0.00000 0.02935 0.02893 -2.02081 D63 1.48087 0.00485 0.00000 0.00060 0.00074 1.48161 D64 -1.61015 0.00226 0.00000 0.01735 0.01756 -1.59259 D65 2.99293 0.00311 0.00000 -0.05658 -0.05736 2.93557 D66 -0.09808 0.00052 0.00000 -0.03983 -0.04055 -0.13863 D67 -0.89002 0.00237 0.00000 0.06129 0.06263 -0.82739 D68 2.30215 -0.00022 0.00000 0.07804 0.07945 2.38160 D69 3.00036 0.00438 0.00000 0.00738 0.00724 3.00759 D70 0.96554 0.00455 0.00000 0.01247 0.01199 0.97753 D71 -1.17723 0.00373 0.00000 0.00678 0.00649 -1.17073 D72 2.90704 0.00272 0.00000 0.00982 0.00965 2.91669 D73 0.87222 0.00290 0.00000 0.01491 0.01441 0.88663 D74 -1.27055 0.00207 0.00000 0.00921 0.00891 -1.26164 D75 -1.25417 -0.00275 0.00000 -0.07213 -0.07307 -1.32723 D76 2.99419 -0.00257 0.00000 -0.06704 -0.06831 2.92589 D77 0.85143 -0.00340 0.00000 -0.07273 -0.07381 0.77762 D78 1.16117 -0.00408 0.00000 0.04443 0.04496 1.20613 D79 -0.87365 -0.00391 0.00000 0.04952 0.04972 -0.82393 D80 -3.01641 -0.00473 0.00000 0.04382 0.04422 -2.97219 D81 -0.00096 0.00001 0.00000 -0.00205 -0.00177 -0.00273 D82 -3.08886 -0.00271 0.00000 0.00683 0.00682 -3.08204 D83 3.08762 0.00273 0.00000 -0.01906 -0.01869 3.06893 D84 -0.00028 0.00000 0.00000 -0.01019 -0.01010 -0.01038 D85 -1.04116 -0.00289 0.00000 -0.05306 -0.05286 -1.09402 D86 -1.47964 -0.00486 0.00000 -0.05347 -0.05372 -1.53336 D87 -2.99227 -0.00312 0.00000 -0.01937 -0.01963 -3.01189 D88 0.89090 -0.00239 0.00000 -0.05225 -0.05271 0.83819 D89 2.04920 -0.00029 0.00000 -0.06199 -0.06159 1.98762 D90 1.61072 -0.00226 0.00000 -0.06240 -0.06244 1.54828 D91 0.09810 -0.00052 0.00000 -0.02830 -0.02835 0.06975 D92 -2.30192 0.00021 0.00000 -0.06118 -0.06143 -2.36335 D93 1.17883 -0.00374 0.00000 0.00348 0.00375 1.18257 D94 -2.99872 -0.00440 0.00000 0.00285 0.00283 -2.99589 D95 -0.96414 -0.00456 0.00000 -0.00262 -0.00253 -0.96668 D96 1.27023 -0.00209 0.00000 0.00991 0.01009 1.28032 D97 -2.90732 -0.00274 0.00000 0.00929 0.00917 -2.89814 D98 -0.87274 -0.00290 0.00000 0.00381 0.00381 -0.86893 D99 -0.85019 0.00342 0.00000 0.03595 0.03636 -0.81383 D100 1.25545 0.00276 0.00000 0.03532 0.03545 1.29090 D101 -2.99316 0.00260 0.00000 0.02985 0.03008 -2.96308 D102 3.01785 0.00474 0.00000 0.00269 0.00296 3.02081 D103 -1.15969 0.00409 0.00000 0.00206 0.00204 -1.15765 D104 0.87488 0.00393 0.00000 -0.00341 -0.00332 0.87156 D105 -0.70176 0.00103 0.00000 -0.03608 -0.03605 -0.73781 D106 -2.75616 0.00073 0.00000 -0.02920 -0.02949 -2.78565 D107 1.45004 0.00090 0.00000 -0.02410 -0.02424 1.42579 D108 -0.00106 0.00000 0.00000 0.02780 0.02746 0.02639 D109 -2.09514 0.00021 0.00000 0.02702 0.02692 -2.06822 D110 2.14336 0.00032 0.00000 0.03175 0.03142 2.17478 D111 2.09310 -0.00020 0.00000 0.02639 0.02614 2.11924 D112 -0.00098 0.00001 0.00000 0.02561 0.02560 0.02462 D113 -2.04567 0.00012 0.00000 0.03034 0.03010 -2.01556 D114 -2.14443 -0.00034 0.00000 0.02209 0.02192 -2.12251 D115 2.04468 -0.00013 0.00000 0.02130 0.02138 2.06606 D116 -0.00001 -0.00001 0.00000 0.02603 0.02589 0.02588 D117 0.69793 -0.00102 0.00000 -0.00617 -0.00644 0.69150 D118 -1.45451 -0.00088 0.00000 -0.01729 -0.01723 -1.47174 D119 2.75229 -0.00072 0.00000 -0.01140 -0.01152 2.74076 Item Value Threshold Converged? Maximum Force 0.025794 0.000450 NO RMS Force 0.004019 0.000300 NO Maximum Displacement 0.146467 0.001800 NO RMS Displacement 0.023712 0.001200 NO Predicted change in Energy= 5.973168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465123 1.134755 -0.239925 2 6 0 0.304113 0.723519 -1.068774 3 6 0 0.285275 -0.740060 -1.049755 4 6 0 1.456774 -1.148683 -0.221927 5 1 0 0.082148 1.296172 -1.976148 6 1 0 0.088457 -1.313066 -1.967813 7 8 0 2.127761 -0.007349 0.250127 8 8 0 1.939803 2.207442 0.100405 9 8 0 1.927651 -2.222305 0.119929 10 6 0 -1.361430 1.331578 0.052900 11 6 0 -2.493501 0.679358 -0.556869 12 6 0 -2.467233 -0.681097 -0.570455 13 6 0 -1.306454 -1.306700 0.024678 14 1 0 -1.238865 2.418326 -0.084112 15 1 0 -3.282471 1.275518 -1.032907 16 1 0 -3.237677 -1.297729 -1.050471 17 1 0 -1.201016 -2.402150 -0.085192 18 6 0 -0.965385 0.771982 1.384948 19 1 0 -1.701434 1.136317 2.152967 20 1 0 0.039168 1.167035 1.690649 21 6 0 -0.953291 -0.753886 1.377179 22 1 0 -1.701975 -1.136481 2.123027 23 1 0 0.048335 -1.137916 1.704584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484604 0.000000 3 C 2.358559 1.463824 0.000000 4 C 2.283524 2.356038 1.491537 0.000000 5 H 2.225566 1.095686 2.246265 3.308203 0.000000 6 H 3.297368 2.236617 1.099956 2.224283 2.609259 7 O 1.408418 2.366296 2.370931 1.405596 3.292415 8 O 1.221393 2.498897 3.570448 3.405993 2.931444 9 O 3.407826 3.567460 2.502521 1.221170 4.492116 10 C 2.848489 2.098076 2.866910 3.764240 2.490424 11 C 3.997317 2.844405 3.159000 4.365615 3.004793 12 C 4.343960 3.146685 2.794549 3.967107 3.519220 13 C 3.703020 2.812712 2.002271 2.778707 3.564613 14 H 2.997229 2.494536 3.637426 4.473143 2.565951 15 H 4.815421 3.628990 4.097761 5.384689 3.494394 16 H 5.356332 4.077996 3.566817 4.769336 4.313519 17 H 4.431923 3.605920 2.429401 2.941722 4.347392 18 C 2.946046 2.763101 3.127012 3.483942 3.559363 19 H 3.969008 3.817360 4.210135 4.564606 4.500701 20 H 2.400313 2.807368 3.347744 3.321159 3.669322 21 C 3.468533 3.121935 2.724747 2.919147 4.064441 22 H 4.557693 4.203758 3.764686 3.934038 5.089611 23 H 3.309598 3.349907 2.792994 2.386474 4.412903 6 7 8 9 10 6 H 0.000000 7 O 3.283735 0.000000 8 O 4.483189 2.227789 0.000000 9 O 2.927118 2.227785 4.429806 0.000000 10 C 3.630372 3.742470 3.415777 4.842792 0.000000 11 C 3.553453 4.741189 4.735106 5.331443 1.441802 12 C 2.980527 4.716064 5.311843 4.708180 2.379545 13 C 2.432250 3.678719 4.784674 3.362565 2.639002 14 H 4.385590 4.162905 3.190994 5.621735 1.102187 15 H 4.351778 5.706359 5.424483 6.380373 2.207378 16 H 3.450351 5.669617 6.357439 5.376364 3.413354 17 H 2.528460 4.114398 5.580997 3.140538 3.739723 18 C 4.086443 3.385665 3.485787 4.351516 1.498115 19 H 5.117032 4.426230 4.314966 5.346386 2.136354 20 H 4.420144 2.795800 2.687701 4.185827 2.161243 21 C 3.547801 3.364587 4.332390 3.469403 2.503888 22 H 4.468982 4.410167 5.341851 4.285511 3.239246 23 H 3.676790 2.778064 4.164428 2.686793 3.288449 11 12 13 14 15 11 C 0.000000 12 C 1.360776 0.000000 13 C 2.385729 1.446710 0.000000 14 H 2.195819 3.369249 3.727227 0.000000 15 H 1.097493 2.169520 3.419207 2.526370 0.000000 16 H 2.169404 1.097376 2.210350 4.328760 2.573697 17 H 3.374713 2.191075 1.105984 4.820625 4.330803 18 C 2.472725 2.861920 2.507505 2.223370 3.386510 19 H 2.859963 3.362510 3.264040 2.619550 3.559332 20 H 3.421049 3.848406 3.271929 2.519698 4.296837 21 C 2.857792 2.467914 1.503192 3.504262 3.918172 22 H 3.332510 2.836872 2.142073 4.209821 4.275000 23 H 3.857147 3.422363 2.164722 4.183679 4.940929 16 17 18 19 20 16 H 0.000000 17 H 2.509879 0.000000 18 C 3.921515 3.505988 0.000000 19 H 4.306581 4.216696 1.124438 0.000000 20 H 4.932192 4.175015 1.121895 1.801216 0.000000 21 C 3.377524 2.217357 1.525936 2.175875 2.184760 22 H 3.529231 2.594053 2.174755 2.272996 2.919712 23 H 4.291123 2.522393 2.185751 2.904286 2.305011 21 22 23 21 C 0.000000 22 H 1.123920 0.000000 23 H 1.121574 1.799634 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456509 1.151948 -0.239549 2 6 0 0.301694 0.726288 -1.069770 3 6 0 0.299287 -0.737376 -1.048308 4 6 0 1.473815 -1.131406 -0.217700 5 1 0 0.074938 1.294889 -1.978507 6 1 0 0.110583 -1.314096 -1.965744 7 8 0 2.131068 0.018193 0.253616 8 8 0 1.918478 2.230475 0.099810 9 8 0 1.956123 -2.199089 0.126812 10 6 0 -1.372603 1.317443 0.047901 11 6 0 -2.496164 0.651507 -0.562781 12 6 0 -2.454569 -0.708587 -0.574018 13 6 0 -1.287900 -1.320093 0.024243 14 1 0 -1.262023 2.405270 -0.090733 15 1 0 -3.290931 1.237954 -1.041235 16 1 0 -3.217161 -1.334652 -1.054362 17 1 0 -1.169949 -2.414470 -0.083584 18 6 0 -0.972689 0.764568 1.381598 19 1 0 -1.714173 1.121881 2.147685 20 1 0 0.026804 1.171409 1.688421 21 6 0 -0.943417 -0.761079 1.376434 22 1 0 -1.689093 -1.150826 2.121592 23 1 0 0.061874 -1.133266 1.706274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2642323 0.8486507 0.6487038 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0719000810 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.561711129749E-01 A.U. after 14 cycles Convg = 0.3254D-08 -V/T = 0.9988 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 0.000171837 0.000397564 -0.000522619 2 6 -0.041355000 0.009684887 0.020920284 3 6 -0.042530384 -0.009716606 0.019881781 4 6 0.000246527 -0.000464532 -0.000369284 5 1 -0.000138916 -0.000578275 0.000267774 6 1 0.000267881 0.000757211 0.000922459 7 8 -0.000293007 -0.000033626 0.000223974 8 8 0.000101350 0.000035354 -0.000071275 9 8 0.000005493 0.000010959 -0.000095558 10 6 0.035422268 -0.004570021 -0.014818844 11 6 0.006049264 -0.003425544 -0.006498685 12 6 0.005348741 0.003481626 -0.006376560 13 6 0.037066463 0.003328082 -0.014766624 14 1 -0.000121933 -0.000303622 0.000592878 15 1 0.000293565 -0.000009091 -0.000362943 16 1 0.000363088 0.000050045 -0.000509316 17 1 -0.000238073 0.001101986 0.000557468 18 6 -0.000528826 -0.000632914 0.000314486 19 1 0.000093524 0.000012891 0.000071869 20 1 0.000364454 0.000135519 0.000292886 21 6 -0.000946795 0.000656446 0.000134384 22 1 -0.000074741 -0.000069223 -0.000122621 23 1 0.000433221 0.000150884 0.000334086 ------------------------------------------------------------------- Cartesian Forces: Max 0.042530384 RMS 0.010644983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021886111 RMS 0.003350935 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 --- -0.02163 -0.00195 0.00022 0.00321 0.00550 Eigenvalues --- 0.00747 0.00956 0.00969 0.01090 0.01272 Eigenvalues --- 0.01370 0.01468 0.01650 0.01825 0.01880 Eigenvalues --- 0.01990 0.02169 0.02325 0.02449 0.02802 Eigenvalues --- 0.03114 0.03125 0.03371 0.03677 0.03767 Eigenvalues --- 0.04947 0.05211 0.05330 0.05836 0.06228 Eigenvalues --- 0.06629 0.07710 0.08221 0.09982 0.10550 Eigenvalues --- 0.10783 0.11406 0.11820 0.15119 0.18967 Eigenvalues --- 0.23785 0.25306 0.25577 0.27131 0.27830 Eigenvalues --- 0.28194 0.28936 0.29047 0.31133 0.31563 Eigenvalues --- 0.33153 0.34864 0.34923 0.36144 0.36726 Eigenvalues --- 0.38058 0.38972 0.41829 0.49290 0.56053 Eigenvalues --- 0.67524 1.17447 1.18328 Eigenvectors required to have negative eigenvalues: R11 R7 R17 R12 R8 1 0.43650 0.42433 0.23377 0.23088 0.22771 R16 D23 D20 D10 D44 1 0.22557 0.13830 -0.13659 -0.12161 0.12103 RFO step: Lambda0=3.037099142D-02 Lambda=-1.57704621D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.02485873 RMS(Int)= 0.00094646 Iteration 2 RMS(Cart)= 0.00096009 RMS(Int)= 0.00053718 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00053718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80550 0.00167 0.00000 0.00429 0.00427 2.80977 R2 2.66152 -0.00053 0.00000 -0.00118 -0.00124 2.66028 R3 2.30810 0.00005 0.00000 0.00023 0.00023 2.30833 R4 4.53593 -0.00311 0.00000 -0.02074 -0.02038 4.51556 R5 2.76623 0.00178 0.00000 -0.02233 -0.02295 2.74328 R6 2.07055 0.00453 0.00000 0.00215 0.00202 2.07256 R7 3.96479 -0.02157 0.00000 -0.00617 -0.00626 3.95853 R8 4.71399 -0.00926 0.00000 -0.00842 -0.00873 4.70526 R9 2.81860 0.00168 0.00000 -0.00983 -0.00959 2.80901 R10 2.07862 0.00423 0.00000 -0.00702 -0.00697 2.07165 R11 3.78374 -0.02189 0.00000 0.18675 0.18576 3.96951 R12 4.59090 -0.00950 0.00000 0.11992 0.11978 4.71069 R13 2.65619 -0.00060 0.00000 0.00409 0.00418 2.66037 R14 2.30768 -0.00003 0.00000 0.00061 0.00061 2.30829 R15 4.50978 -0.00320 0.00000 0.01182 0.01234 4.52213 R16 4.70622 -0.01233 0.00000 -0.04077 -0.04070 4.66552 R17 4.59629 -0.01237 0.00000 0.08149 0.08160 4.67788 R18 2.72461 -0.00176 0.00000 -0.01402 -0.01407 2.71054 R19 2.08283 0.00341 0.00000 0.00411 0.00432 2.08715 R20 2.83103 0.00166 0.00000 -0.00479 -0.00547 2.82556 R21 2.57149 -0.00298 0.00000 0.00750 0.00837 2.57987 R22 2.07396 -0.00006 0.00000 0.00165 0.00165 2.07561 R23 2.73389 -0.00162 0.00000 -0.02426 -0.02342 2.71046 R24 2.07374 -0.00006 0.00000 0.00181 0.00181 2.07555 R25 2.09001 0.00303 0.00000 -0.00447 -0.00426 2.08575 R26 2.84062 0.00165 0.00000 -0.01573 -0.01572 2.82491 R27 2.12488 -0.00001 0.00000 0.00099 0.00099 2.12587 R28 2.12007 -0.00176 0.00000 0.00019 0.00020 2.12027 R29 2.88360 0.00258 0.00000 -0.00124 -0.00152 2.88208 R30 2.12390 -0.00001 0.00000 0.00209 0.00209 2.12599 R31 2.11947 -0.00177 0.00000 0.00078 0.00080 2.12027 A1 1.91513 0.00086 0.00000 -0.00107 -0.00128 1.91385 A2 2.35008 -0.00068 0.00000 -0.00125 -0.00114 2.34893 A3 1.55898 0.00062 0.00000 0.01583 0.01598 1.57496 A4 2.01793 -0.00017 0.00000 0.00230 0.00240 2.02033 A5 1.58135 -0.00028 0.00000 -0.00909 -0.00921 1.57214 A6 1.56575 0.00023 0.00000 -0.00977 -0.00984 1.55591 A7 1.85435 -0.00073 0.00000 -0.00141 -0.00092 1.85342 A8 2.06689 -0.00223 0.00000 0.00689 0.00657 2.07346 A9 1.81528 -0.00045 0.00000 -0.02081 -0.02100 1.79428 A10 1.64602 -0.00074 0.00000 -0.02158 -0.02167 1.62435 A11 2.13023 0.00018 0.00000 0.01168 0.01131 2.14155 A12 1.84690 0.00152 0.00000 0.01786 0.01756 1.86446 A13 2.29991 0.00296 0.00000 0.02003 0.01981 2.31972 A14 1.41668 0.00085 0.00000 -0.02181 -0.02157 1.39512 A15 1.84525 -0.00076 0.00000 0.00923 0.00878 1.85402 A16 2.10867 0.00002 0.00000 0.03612 0.03429 2.14296 A17 1.87565 0.00155 0.00000 -0.01507 -0.01537 1.86028 A18 2.34210 0.00294 0.00000 -0.02718 -0.02726 2.31485 A19 2.04998 -0.00240 0.00000 0.02597 0.02355 2.07353 A20 1.82248 -0.00052 0.00000 -0.02927 -0.02912 1.79335 A21 1.64359 -0.00069 0.00000 -0.02021 -0.02075 1.62284 A22 1.43590 0.00086 0.00000 -0.03896 -0.03774 1.39816 A23 1.91652 0.00088 0.00000 -0.00302 -0.00274 1.91378 A24 2.34492 -0.00074 0.00000 0.00414 0.00394 2.34886 A25 1.55406 0.00058 0.00000 0.02042 0.02053 1.57460 A26 2.02172 -0.00014 0.00000 -0.00116 -0.00125 2.02047 A27 1.57775 -0.00027 0.00000 -0.01234 -0.01218 1.56558 A28 1.57635 0.00025 0.00000 -0.01498 -0.01520 1.56115 A29 1.89337 -0.00026 0.00000 -0.00347 -0.00370 1.88967 A30 1.84014 -0.00662 0.00000 -0.03940 -0.03937 1.80077 A31 1.72869 0.00301 0.00000 0.01168 0.01216 1.74085 A32 1.67511 -0.00677 0.00000 -0.04258 -0.04221 1.63290 A33 1.41849 0.00237 0.00000 -0.00734 -0.00740 1.41109 A34 2.17229 0.00504 0.00000 0.01707 0.01746 2.18976 A35 2.07233 -0.00152 0.00000 0.00107 0.00129 2.07362 A36 1.99834 0.00141 0.00000 0.02256 0.02159 2.01994 A37 2.03693 -0.00054 0.00000 -0.00479 -0.00468 2.03225 A38 2.02787 0.00113 0.00000 0.01148 0.01064 2.03851 A39 2.09690 -0.00064 0.00000 0.00031 0.00069 2.09759 A40 2.15630 -0.00036 0.00000 -0.01271 -0.01233 2.14397 A41 2.03053 0.00099 0.00000 0.00736 0.00731 2.03784 A42 2.15627 -0.00033 0.00000 -0.01212 -0.01221 2.14407 A43 2.09471 -0.00055 0.00000 0.00340 0.00326 2.09797 A44 1.86996 -0.00667 0.00000 -0.07150 -0.07049 1.79947 A45 1.76396 0.00312 0.00000 -0.02444 -0.02409 1.73988 A46 1.69541 -0.00670 0.00000 -0.06497 -0.06424 1.63117 A47 1.43170 0.00234 0.00000 -0.02166 -0.02062 1.41108 A48 2.21842 0.00510 0.00000 -0.03074 -0.03091 2.18751 A49 2.05323 -0.00155 0.00000 0.02461 0.02132 2.07455 A50 1.98189 0.00138 0.00000 0.04108 0.03858 2.02046 A51 2.01667 -0.00067 0.00000 0.01902 0.01667 2.03334 A52 1.88939 0.00040 0.00000 -0.00145 -0.00140 1.88799 A53 1.92566 -0.00005 0.00000 -0.00318 -0.00313 1.92252 A54 1.95097 -0.00063 0.00000 0.00840 0.00795 1.95893 A55 1.86076 -0.00035 0.00000 -0.00311 -0.00309 1.85767 A56 1.90993 -0.00027 0.00000 -0.00362 -0.00363 1.90629 A57 1.92453 0.00089 0.00000 0.00229 0.00262 1.92715 A58 1.88393 -0.00453 0.00000 -0.00329 -0.00351 1.88042 A59 1.95030 -0.00054 0.00000 0.00928 0.00928 1.95959 A60 1.89167 0.00033 0.00000 -0.00489 -0.00470 1.88697 A61 1.92468 0.00003 0.00000 -0.00039 -0.00050 1.92419 A62 1.90894 -0.00024 0.00000 -0.00206 -0.00224 1.90670 A63 1.92621 0.00072 0.00000 -0.00108 -0.00121 1.92500 A64 1.85941 -0.00029 0.00000 -0.00149 -0.00129 1.85812 A65 1.86811 -0.00451 0.00000 0.01359 0.01329 1.88140 D1 0.00837 -0.00058 0.00000 -0.01325 -0.01328 -0.00491 D2 -2.46718 0.00263 0.00000 -0.03847 -0.03857 -2.50576 D3 1.95317 0.00064 0.00000 -0.00253 -0.00278 1.95040 D4 2.37987 0.00207 0.00000 -0.00212 -0.00213 2.37773 D5 -3.12143 -0.00145 0.00000 -0.01122 -0.01120 -3.13263 D6 0.68621 0.00175 0.00000 -0.03645 -0.03649 0.64971 D7 -1.17663 -0.00024 0.00000 -0.00050 -0.00069 -1.17732 D8 -0.74993 0.00119 0.00000 -0.00009 -0.00005 -0.74998 D9 -1.56940 -0.00050 0.00000 -0.00927 -0.00923 -1.57863 D10 2.23823 0.00271 0.00000 -0.03450 -0.03452 2.20372 D11 0.37540 0.00072 0.00000 0.00145 0.00128 0.37668 D12 0.80210 0.00215 0.00000 0.00186 0.00192 0.80402 D13 0.00255 0.00095 0.00000 0.00533 0.00523 0.00778 D14 3.13484 0.00164 0.00000 0.00371 0.00357 3.13840 D15 1.56457 0.00152 0.00000 0.01888 0.01891 1.58348 D16 0.10299 0.00121 0.00000 -0.00722 -0.00728 0.09571 D17 -1.81205 0.00035 0.00000 -0.00634 -0.00610 -1.81815 D18 2.45323 0.00052 0.00000 -0.00855 -0.00856 2.44467 D19 -0.01517 0.00001 0.00000 0.01523 0.01542 0.00025 D20 -2.39801 0.00462 0.00000 -0.07353 -0.07415 -2.47215 D21 1.92370 -0.00026 0.00000 -0.02012 -0.01999 1.90371 D22 1.94446 0.00012 0.00000 -0.02466 -0.02483 1.91963 D23 2.43046 -0.00450 0.00000 0.03905 0.03942 2.46988 D24 0.04762 0.00011 0.00000 -0.04971 -0.05014 -0.00252 D25 -1.91386 -0.00477 0.00000 0.00370 0.00402 -1.90985 D26 -1.89310 -0.00439 0.00000 -0.00084 -0.00082 -1.89392 D27 -1.93779 0.00019 0.00000 0.03170 0.03208 -1.90571 D28 1.96256 0.00480 0.00000 -0.05706 -0.05749 1.90507 D29 0.00107 -0.00008 0.00000 -0.00366 -0.00333 -0.00226 D30 0.02184 0.00029 0.00000 -0.00820 -0.00817 0.01366 D31 -1.95989 -0.00007 0.00000 0.03574 0.03599 -1.92390 D32 1.94046 0.00454 0.00000 -0.05302 -0.05358 1.88688 D33 -0.02103 -0.00033 0.00000 0.00039 0.00058 -0.02045 D34 -0.00026 0.00004 0.00000 -0.00415 -0.00426 -0.00453 D35 -2.91345 -0.00127 0.00000 -0.01776 -0.01651 -2.92996 D36 -0.84255 -0.00072 0.00000 -0.00160 -0.00148 -0.84402 D37 -0.96324 -0.00169 0.00000 -0.02093 -0.01959 -0.98283 D38 1.10766 -0.00114 0.00000 -0.00476 -0.00456 1.10311 D39 0.01745 0.00059 0.00000 -0.01272 -0.01296 0.00449 D40 -3.13138 0.00143 0.00000 -0.01952 -0.01971 3.13209 D41 1.58961 0.00049 0.00000 -0.01843 -0.01851 1.57110 D42 2.43038 -0.00263 0.00000 0.07802 0.07819 2.50858 D43 -0.71844 -0.00179 0.00000 0.07122 0.07144 -0.64700 D44 -2.28064 -0.00273 0.00000 0.07231 0.07264 -2.20800 D45 -1.95873 -0.00062 0.00000 0.01256 0.01266 -1.94606 D46 1.17564 0.00022 0.00000 0.00576 0.00591 1.18154 D47 -0.38656 -0.00072 0.00000 0.00685 0.00711 -0.37945 D48 -2.39633 -0.00205 0.00000 0.02408 0.02406 -2.37227 D49 0.73803 -0.00120 0.00000 0.01728 0.01731 0.75534 D50 -0.82417 -0.00214 0.00000 0.01836 0.01851 -0.80566 D51 0.96926 0.00158 0.00000 0.01729 0.01732 0.98658 D52 -1.10954 0.00123 0.00000 0.01091 0.01040 -1.09914 D53 2.92367 0.00113 0.00000 0.00860 0.00881 2.93248 D54 0.84486 0.00078 0.00000 0.00222 0.00189 0.84676 D55 -0.01249 -0.00096 0.00000 0.00474 0.00487 -0.00762 D56 3.13485 -0.00163 0.00000 0.01012 0.01018 -3.13815 D57 -1.56800 -0.00149 0.00000 -0.01251 -0.01259 -1.58059 D58 -0.08730 -0.00125 0.00000 -0.00205 -0.00249 -0.08979 D59 1.82916 -0.00036 0.00000 -0.00485 -0.00518 1.82398 D60 -2.43224 -0.00050 0.00000 -0.00629 -0.00641 -2.43865 D61 1.05339 0.00217 0.00000 0.05395 0.05376 1.10715 D62 -2.02081 0.00021 0.00000 0.06907 0.06873 -1.95207 D63 1.48161 0.00392 0.00000 0.05593 0.05613 1.53773 D64 -1.59259 0.00196 0.00000 0.07104 0.07110 -1.52149 D65 2.93557 0.00291 0.00000 0.02461 0.02478 2.96035 D66 -0.13863 0.00095 0.00000 0.03972 0.03976 -0.09887 D67 -0.82739 0.00175 0.00000 0.05265 0.05297 -0.77441 D68 2.38160 -0.00021 0.00000 0.06776 0.06795 2.44955 D69 3.00759 0.00350 0.00000 -0.00376 -0.00373 3.00386 D70 0.97753 0.00371 0.00000 0.00256 0.00249 0.98002 D71 -1.17073 0.00304 0.00000 -0.00400 -0.00424 -1.17497 D72 2.91669 0.00235 0.00000 -0.00875 -0.00864 2.90805 D73 0.88663 0.00256 0.00000 -0.00243 -0.00242 0.88421 D74 -1.26164 0.00189 0.00000 -0.00900 -0.00914 -1.27078 D75 -1.32723 -0.00198 0.00000 -0.03482 -0.03489 -1.36212 D76 2.92589 -0.00177 0.00000 -0.02850 -0.02867 2.89722 D77 0.77762 -0.00244 0.00000 -0.03506 -0.03540 0.74223 D78 1.20613 -0.00350 0.00000 -0.00546 -0.00546 1.20067 D79 -0.82393 -0.00329 0.00000 0.00086 0.00075 -0.82317 D80 -2.97219 -0.00396 0.00000 -0.00571 -0.00597 -2.97816 D81 -0.00273 -0.00001 0.00000 0.00159 0.00133 -0.00140 D82 -3.08204 -0.00201 0.00000 0.02669 0.02633 -3.05570 D83 3.06893 0.00202 0.00000 -0.01350 -0.01349 3.05544 D84 -0.01038 0.00002 0.00000 0.01161 0.01151 0.00114 D85 -1.09402 -0.00223 0.00000 -0.01085 -0.01034 -1.10437 D86 -1.53336 -0.00393 0.00000 0.00047 0.00043 -1.53293 D87 -3.01189 -0.00301 0.00000 0.05649 0.05733 -2.95456 D88 0.83819 -0.00170 0.00000 -0.06146 -0.06268 0.77551 D89 1.98762 -0.00030 0.00000 -0.03561 -0.03524 1.95238 D90 1.54828 -0.00201 0.00000 -0.02429 -0.02447 1.52382 D91 0.06975 -0.00108 0.00000 0.03173 0.03243 0.10218 D92 -2.36335 0.00023 0.00000 -0.08622 -0.08758 -2.45093 D93 1.18257 -0.00313 0.00000 -0.00700 -0.00679 1.17579 D94 -2.99589 -0.00355 0.00000 -0.00701 -0.00692 -3.00281 D95 -0.96668 -0.00370 0.00000 -0.01184 -0.01142 -0.97810 D96 1.28032 -0.00184 0.00000 -0.01118 -0.01086 1.26946 D97 -2.89814 -0.00226 0.00000 -0.01119 -0.01099 -2.90914 D98 -0.86893 -0.00241 0.00000 -0.01602 -0.01550 -0.88443 D99 -0.81383 0.00231 0.00000 0.07331 0.07430 -0.73953 D100 1.29090 0.00189 0.00000 0.07330 0.07417 1.36506 D101 -2.96308 0.00174 0.00000 0.06847 0.06966 -2.89342 D102 3.02081 0.00399 0.00000 -0.04416 -0.04448 2.97633 D103 -1.15765 0.00357 0.00000 -0.04417 -0.04461 -1.20226 D104 0.87156 0.00342 0.00000 -0.04900 -0.04911 0.82244 D105 -0.73781 0.00100 0.00000 0.00844 0.00870 -0.72911 D106 -2.78565 0.00074 0.00000 0.01362 0.01375 -2.77190 D107 1.42579 0.00078 0.00000 0.01852 0.01848 1.44427 D108 0.02639 0.00005 0.00000 -0.02902 -0.02865 -0.00226 D109 -2.06822 0.00014 0.00000 -0.02745 -0.02719 -2.09541 D110 2.17478 0.00022 0.00000 -0.02378 -0.02360 2.15118 D111 2.11924 -0.00003 0.00000 -0.02789 -0.02776 2.09148 D112 0.02462 0.00006 0.00000 -0.02632 -0.02630 -0.00167 D113 -2.01556 0.00015 0.00000 -0.02265 -0.02271 -2.03827 D114 -2.12251 -0.00009 0.00000 -0.03247 -0.03214 -2.15465 D115 2.06606 0.00000 0.00000 -0.03090 -0.03068 2.03538 D116 0.02588 0.00009 0.00000 -0.02723 -0.02709 -0.00122 D117 0.69150 -0.00105 0.00000 0.03475 0.03474 0.72624 D118 -1.47174 -0.00088 0.00000 0.02396 0.02410 -1.44764 D119 2.74076 -0.00081 0.00000 0.02789 0.02818 2.76894 Item Value Threshold Converged? Maximum Force 0.021886 0.000450 NO RMS Force 0.003351 0.000300 NO Maximum Displacement 0.151838 0.001800 NO RMS Displacement 0.024895 0.001200 NO Predicted change in Energy= 5.117246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447378 1.141999 -0.241231 2 6 0 0.291919 0.724662 -1.078793 3 6 0 0.295379 -0.727014 -1.078918 4 6 0 1.452091 -1.139732 -0.241512 5 1 0 0.042524 1.316682 -1.967716 6 1 0 0.046908 -1.321108 -1.966116 7 8 0 2.114004 0.002477 0.247528 8 8 0 1.910651 2.217640 0.105860 9 8 0 1.919533 -2.213583 0.105453 10 6 0 -1.354329 1.326987 0.067988 11 6 0 -2.458051 0.677569 -0.578102 12 6 0 -2.457504 -0.687629 -0.573242 13 6 0 -1.352019 -1.330676 0.076105 14 1 0 -1.226831 2.416220 -0.063055 15 1 0 -3.211605 1.271011 -1.113256 16 1 0 -3.209906 -1.285546 -1.104964 17 1 0 -1.219264 -2.419016 -0.050825 18 6 0 -0.957135 0.765139 1.395488 19 1 0 -1.687790 1.136022 2.166283 20 1 0 0.049311 1.159238 1.696543 21 6 0 -0.954208 -0.759986 1.399250 22 1 0 -1.682087 -1.130313 2.173029 23 1 0 0.054907 -1.146463 1.701246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486864 0.000000 3 C 2.349900 1.451680 0.000000 4 C 2.281736 2.350107 1.486462 0.000000 5 H 2.232684 1.096754 2.242897 3.316719 0.000000 6 H 3.317143 2.243334 1.096269 2.231972 2.637794 7 O 1.407760 2.366574 2.366223 1.407810 3.305370 8 O 1.221514 2.500535 3.561431 3.406301 2.932804 9 O 3.406325 3.561580 2.500100 1.221492 4.503772 10 C 2.824783 2.094763 2.873300 3.749198 2.468885 11 C 3.947348 2.795576 3.131301 4.324938 2.931275 12 C 4.325028 3.132008 2.799219 3.949604 3.494561 13 C 3.748526 2.874149 2.100573 2.828493 3.623597 14 H 2.967621 2.489917 3.637172 4.455700 2.539287 15 H 4.741644 3.546035 4.036362 5.321811 3.364750 16 H 5.322527 4.037870 3.549600 4.743524 4.253731 17 H 4.452871 3.636359 2.492788 2.968008 4.384292 18 C 2.933011 2.771974 3.149286 3.480326 3.551712 19 H 3.952902 3.823477 4.234996 4.564579 4.485150 20 H 2.389530 2.819610 3.364770 3.317998 3.667646 21 C 3.475103 3.146062 2.775586 2.937105 4.079520 22 H 4.559122 4.232254 3.827294 3.956408 5.109582 23 H 3.308965 3.359449 2.821893 2.393006 4.419108 6 7 8 9 10 6 H 0.000000 7 O 3.305296 0.000000 8 O 4.504371 2.228984 0.000000 9 O 2.931661 2.229108 4.431231 0.000000 10 C 3.621250 3.716974 3.384493 4.822366 0.000000 11 C 3.492293 4.694795 4.682434 5.290486 1.434357 12 C 2.934872 4.695593 5.289853 4.684828 2.384712 13 C 2.475430 3.717525 4.820420 3.388722 2.657677 14 H 4.383112 4.133255 3.148295 5.600274 1.104471 15 H 4.250218 5.641190 5.349753 6.321093 2.201805 16 H 3.368929 5.642008 6.321274 5.351402 3.412376 17 H 2.544982 4.130777 5.596383 3.149393 3.750320 18 C 4.081778 3.366209 3.463682 4.337302 1.495223 19 H 5.111104 4.406834 4.285326 5.336633 2.133191 20 H 4.423482 2.775013 2.667409 4.171955 2.156510 21 C 3.555669 3.364779 4.329726 3.470626 2.507551 22 H 4.489805 4.404664 5.328202 4.291853 3.252222 23 H 3.671527 2.770061 4.160076 2.676215 3.281986 11 12 13 14 15 11 C 0.000000 12 C 1.365206 0.000000 13 C 2.384186 1.434314 0.000000 14 H 2.191822 3.377680 3.751568 0.000000 15 H 1.098365 2.167153 3.411952 2.520665 0.000000 16 H 2.167184 1.098336 2.201977 4.326804 2.556571 17 H 3.376603 2.191770 1.103730 4.835257 4.326023 18 C 2.481023 2.870112 2.507817 2.219494 3.410621 19 H 2.887062 3.379816 3.250567 2.611770 3.618786 20 H 3.419486 3.853176 3.284694 2.510922 4.305930 21 C 2.870196 2.481100 1.494876 3.507270 3.941253 22 H 3.382200 2.887775 2.132177 4.217253 4.348040 23 H 3.851945 3.419946 2.157419 4.177118 4.943248 16 17 18 19 20 16 H 0.000000 17 H 2.521629 0.000000 18 C 3.941135 3.507047 0.000000 19 H 4.345328 4.215849 1.124960 0.000000 20 H 4.944482 4.179292 1.121999 1.799643 0.000000 21 C 3.411081 2.219314 1.525132 2.172861 2.186059 22 H 3.619884 2.611606 2.173215 2.266352 2.909780 23 H 4.307338 2.512501 2.184477 2.909121 2.305712 21 22 23 21 C 0.000000 22 H 1.125026 0.000000 23 H 1.121998 1.799996 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456999 1.141543 -0.235044 2 6 0 0.305185 0.724497 -1.077756 3 6 0 0.308180 -0.727180 -1.077731 4 6 0 1.460981 -1.140190 -0.235091 5 1 0 0.059981 1.316512 -1.967847 6 1 0 0.063512 -1.321278 -1.965982 7 8 0 2.121054 0.001853 0.256815 8 8 0 1.919051 2.217068 0.114027 9 8 0 1.926513 -2.214157 0.114073 10 6 0 -1.346011 1.327458 0.061552 11 6 0 -2.447025 0.678332 -0.589436 12 6 0 -2.446937 -0.686866 -0.584446 13 6 0 -1.344590 -1.330205 0.069927 14 1 0 -1.217575 2.416637 -0.069018 15 1 0 -3.197973 1.271965 -1.128029 16 1 0 -3.197131 -1.284592 -1.119491 17 1 0 -1.211615 -2.418600 -0.056304 18 6 0 -0.954973 0.765608 1.390878 19 1 0 -1.688969 1.136797 2.158344 20 1 0 0.050235 1.159412 1.696420 21 6 0 -0.952553 -0.759517 1.394795 22 1 0 -1.684023 -1.129538 2.165326 23 1 0 0.055070 -1.146289 1.701363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2525832 0.8532885 0.6534740 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1008430257 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.513978178072E-01 A.U. after 14 cycles Convg = 0.6488D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000427300 0.000969613 -0.000111843 2 6 -0.032510494 0.006226466 0.016149081 3 6 -0.032498335 -0.006019832 0.016589228 4 6 0.000309537 -0.000959187 -0.000089726 5 1 -0.000042062 -0.000874233 0.001054801 6 1 -0.000261013 0.000776239 0.000946758 7 8 -0.000476109 0.000040826 0.000053205 8 8 0.000021978 -0.000204135 -0.000321687 9 8 0.000070163 0.000164290 -0.000264724 10 6 0.026765297 -0.003144220 -0.014915788 11 6 0.005373890 0.000772356 -0.003277677 12 6 0.005767771 -0.000774583 -0.003410383 13 6 0.026571944 0.003470385 -0.015110070 14 1 -0.000318090 -0.001414692 0.000820233 15 1 0.000682998 -0.000061841 -0.000618622 16 1 0.000669038 0.000041869 -0.000582897 17 1 -0.000305856 0.001000886 0.000798672 18 6 -0.000808270 -0.000641583 0.000620696 19 1 -0.000040275 0.000116218 -0.000123486 20 1 0.000593181 -0.000212399 0.000597756 21 6 -0.000573528 0.000792984 0.000802595 22 1 0.000005461 -0.000075946 -0.000082610 23 1 0.000575476 0.000010519 0.000476488 ------------------------------------------------------------------- Cartesian Forces: Max 0.032510494 RMS 0.008272189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016897311 RMS 0.002626271 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.02781 -0.00021 0.00025 0.00321 0.00561 Eigenvalues --- 0.00747 0.00956 0.00970 0.01116 0.01272 Eigenvalues --- 0.01367 0.01492 0.01649 0.01828 0.01880 Eigenvalues --- 0.01990 0.02166 0.02324 0.02447 0.02802 Eigenvalues --- 0.03117 0.03123 0.03328 0.03675 0.03766 Eigenvalues --- 0.04937 0.05208 0.05290 0.05832 0.06200 Eigenvalues --- 0.06589 0.07692 0.08209 0.09978 0.10544 Eigenvalues --- 0.10772 0.11390 0.11817 0.15091 0.18953 Eigenvalues --- 0.23770 0.25298 0.25563 0.27105 0.27815 Eigenvalues --- 0.28146 0.28916 0.29036 0.31122 0.31555 Eigenvalues --- 0.33123 0.34854 0.34920 0.36123 0.36716 Eigenvalues --- 0.38053 0.38920 0.41787 0.49178 0.56031 Eigenvalues --- 0.67502 1.17446 1.18326 Eigenvectors required to have negative eigenvalues: R11 R7 R12 R17 R8 1 -0.44409 -0.40031 -0.24225 -0.23114 -0.21154 R16 D20 D23 D44 D42 1 -0.20372 0.14543 -0.13597 -0.12962 -0.12385 RFO step: Lambda0=1.909562651D-02 Lambda=-1.23502132D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.02656207 RMS(Int)= 0.00097817 Iteration 2 RMS(Cart)= 0.00100788 RMS(Int)= 0.00054046 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00054046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80977 0.00150 0.00000 0.00751 0.00750 2.81726 R2 2.66028 -0.00056 0.00000 -0.00226 -0.00230 2.65798 R3 2.30833 -0.00026 0.00000 -0.00045 -0.00045 2.30788 R4 4.51556 -0.00227 0.00000 -0.01238 -0.01207 4.50349 R5 2.74328 0.00014 0.00000 -0.02728 -0.02795 2.71533 R6 2.07256 0.00280 0.00000 0.00124 0.00100 2.07357 R7 3.95853 -0.01681 0.00000 -0.03999 -0.04015 3.91837 R8 4.70526 -0.00751 0.00000 -0.03068 -0.03084 4.67442 R9 2.80901 0.00150 0.00000 -0.00911 -0.00887 2.80013 R10 2.07165 0.00299 0.00000 -0.00760 -0.00757 2.06408 R11 3.96951 -0.01690 0.00000 0.17844 0.17734 4.14685 R12 4.71069 -0.00743 0.00000 0.12158 0.12143 4.83211 R13 2.66037 -0.00053 0.00000 0.00499 0.00510 2.66548 R14 2.30829 -0.00019 0.00000 0.00012 0.00012 2.30840 R15 4.52213 -0.00234 0.00000 0.01767 0.01816 4.54029 R16 4.66552 -0.01010 0.00000 -0.06544 -0.06529 4.60023 R17 4.67788 -0.01015 0.00000 0.06871 0.06886 4.74674 R18 2.71054 -0.00326 0.00000 -0.01842 -0.01839 2.69215 R19 2.08715 0.00165 0.00000 0.00180 0.00194 2.08909 R20 2.82556 0.00179 0.00000 -0.00068 -0.00130 2.82426 R21 2.57987 0.00002 0.00000 0.01408 0.01511 2.59497 R22 2.07561 -0.00020 0.00000 0.00099 0.00099 2.07660 R23 2.71046 -0.00343 0.00000 -0.03003 -0.02912 2.68134 R24 2.07555 -0.00020 0.00000 0.00138 0.00138 2.07694 R25 2.08575 0.00193 0.00000 -0.00472 -0.00450 2.08125 R26 2.82491 0.00188 0.00000 -0.01107 -0.01104 2.81387 R27 2.12587 -0.00002 0.00000 0.00051 0.00051 2.12638 R28 2.12027 -0.00110 0.00000 0.00046 0.00044 2.12071 R29 2.88208 0.00193 0.00000 -0.00149 -0.00187 2.88021 R30 2.12599 -0.00004 0.00000 0.00169 0.00169 2.12768 R31 2.12027 -0.00111 0.00000 0.00126 0.00128 2.12155 A1 1.91385 0.00052 0.00000 -0.00253 -0.00279 1.91106 A2 2.34893 -0.00047 0.00000 -0.00157 -0.00146 2.34748 A3 1.57496 0.00054 0.00000 0.01269 0.01285 1.58781 A4 2.02033 -0.00004 0.00000 0.00414 0.00428 2.02461 A5 1.57214 -0.00025 0.00000 0.00497 0.00487 1.57701 A6 1.55591 0.00022 0.00000 -0.01340 -0.01349 1.54243 A7 1.85342 -0.00041 0.00000 -0.00075 -0.00020 1.85322 A8 2.07346 -0.00173 0.00000 0.00046 0.00031 2.07377 A9 1.79428 -0.00039 0.00000 -0.01377 -0.01408 1.78021 A10 1.62435 -0.00060 0.00000 -0.01481 -0.01495 1.60940 A11 2.14155 0.00004 0.00000 0.00784 0.00747 2.14902 A12 1.86446 0.00128 0.00000 0.02032 0.02007 1.88452 A13 2.31972 0.00220 0.00000 0.02380 0.02362 2.34334 A14 1.39512 0.00075 0.00000 -0.02068 -0.02051 1.37461 A15 1.85402 -0.00040 0.00000 0.01019 0.00975 1.86377 A16 2.14296 0.00000 0.00000 0.03101 0.02901 2.17197 A17 1.86028 0.00133 0.00000 -0.01416 -0.01450 1.84578 A18 2.31485 0.00232 0.00000 -0.02630 -0.02646 2.28839 A19 2.07353 -0.00169 0.00000 0.02236 0.01989 2.09342 A20 1.79335 -0.00041 0.00000 -0.02847 -0.02831 1.76505 A21 1.62284 -0.00065 0.00000 -0.02649 -0.02694 1.59590 A22 1.39816 0.00070 0.00000 -0.03478 -0.03357 1.36459 A23 1.91378 0.00050 0.00000 -0.00402 -0.00378 1.91000 A24 2.34886 -0.00044 0.00000 0.00516 0.00498 2.35384 A25 1.57460 0.00056 0.00000 0.01703 0.01707 1.59167 A26 2.02047 -0.00005 0.00000 -0.00119 -0.00125 2.01922 A27 1.56558 -0.00024 0.00000 -0.01777 -0.01752 1.54805 A28 1.56115 0.00020 0.00000 -0.00572 -0.00596 1.55519 A29 1.88967 -0.00022 0.00000 -0.00286 -0.00305 1.88662 A30 1.80077 -0.00508 0.00000 -0.03500 -0.03506 1.76571 A31 1.74085 0.00234 0.00000 0.01580 0.01630 1.75715 A32 1.63290 -0.00516 0.00000 -0.03493 -0.03448 1.59842 A33 1.41109 0.00204 0.00000 -0.00510 -0.00521 1.40589 A34 2.18976 0.00386 0.00000 0.02257 0.02299 2.21275 A35 2.07362 -0.00112 0.00000 0.00278 0.00332 2.07694 A36 2.01994 0.00110 0.00000 0.01608 0.01513 2.03506 A37 2.03225 -0.00058 0.00000 -0.00905 -0.00890 2.02335 A38 2.03851 0.00064 0.00000 0.01007 0.00935 2.04786 A39 2.09759 -0.00048 0.00000 0.00177 0.00209 2.09968 A40 2.14397 -0.00006 0.00000 -0.01296 -0.01264 2.13133 A41 2.03784 0.00075 0.00000 0.00804 0.00812 2.04596 A42 2.14407 -0.00009 0.00000 -0.01348 -0.01361 2.13046 A43 2.09797 -0.00056 0.00000 0.00368 0.00349 2.10146 A44 1.79947 -0.00509 0.00000 -0.07491 -0.07389 1.72558 A45 1.73988 0.00233 0.00000 -0.02559 -0.02522 1.71466 A46 1.63117 -0.00521 0.00000 -0.07320 -0.07246 1.55871 A47 1.41108 0.00204 0.00000 -0.01108 -0.01002 1.40106 A48 2.18751 0.00390 0.00000 -0.03039 -0.03066 2.15685 A49 2.07455 -0.00112 0.00000 0.02225 0.01940 2.09395 A50 2.02046 0.00112 0.00000 0.03668 0.03381 2.05427 A51 2.03334 -0.00058 0.00000 0.01103 0.00856 2.04190 A52 1.88799 0.00027 0.00000 -0.00401 -0.00404 1.88395 A53 1.92252 0.00001 0.00000 0.00017 0.00027 1.92280 A54 1.95893 -0.00053 0.00000 0.00712 0.00678 1.96571 A55 1.85767 -0.00025 0.00000 -0.00128 -0.00125 1.85643 A56 1.90629 -0.00007 0.00000 -0.00219 -0.00218 1.90412 A57 1.92715 0.00058 0.00000 -0.00037 -0.00016 1.92699 A58 1.88042 -0.00359 0.00000 -0.01205 -0.01230 1.86812 A59 1.95959 -0.00060 0.00000 0.00890 0.00893 1.96851 A60 1.88697 0.00030 0.00000 -0.00536 -0.00517 1.88180 A61 1.92419 -0.00001 0.00000 -0.00081 -0.00091 1.92328 A62 1.90670 -0.00009 0.00000 -0.00178 -0.00195 1.90475 A63 1.92500 0.00067 0.00000 -0.00048 -0.00064 1.92436 A64 1.85812 -0.00027 0.00000 -0.00114 -0.00094 1.85718 A65 1.88140 -0.00360 0.00000 0.01307 0.01272 1.89412 D1 -0.00491 -0.00046 0.00000 -0.00797 -0.00802 -0.01293 D2 -2.50576 0.00213 0.00000 -0.02067 -0.02072 -2.52647 D3 1.95040 0.00064 0.00000 0.00859 0.00831 1.95870 D4 2.37773 0.00154 0.00000 0.01108 0.01097 2.38871 D5 -3.13263 -0.00123 0.00000 -0.01149 -0.01146 3.13910 D6 0.64971 0.00137 0.00000 -0.02419 -0.02416 0.62555 D7 -1.17732 -0.00013 0.00000 0.00507 0.00486 -1.17246 D8 -0.74998 0.00077 0.00000 0.00756 0.00753 -0.74245 D9 -1.57863 -0.00038 0.00000 -0.01777 -0.01772 -1.59635 D10 2.20372 0.00221 0.00000 -0.03047 -0.03042 2.17329 D11 0.37668 0.00072 0.00000 -0.00121 -0.00140 0.37528 D12 0.80402 0.00161 0.00000 0.00128 0.00127 0.80529 D13 0.00778 0.00077 0.00000 -0.00058 -0.00066 0.00712 D14 3.13840 0.00137 0.00000 0.00216 0.00203 3.14043 D15 1.58348 0.00125 0.00000 0.01467 0.01469 1.59817 D16 0.09571 0.00078 0.00000 -0.00110 -0.00111 0.09460 D17 -1.81815 0.00025 0.00000 0.00136 0.00152 -1.81663 D18 2.44467 0.00029 0.00000 -0.00277 -0.00274 2.44193 D19 0.00025 -0.00001 0.00000 0.01274 0.01295 0.01320 D20 -2.47215 0.00351 0.00000 -0.08051 -0.08110 -2.55325 D21 1.90371 -0.00009 0.00000 -0.02076 -0.02067 1.88303 D22 1.91963 0.00006 0.00000 -0.03299 -0.03294 1.88669 D23 2.46988 -0.00355 0.00000 0.02249 0.02286 2.49275 D24 -0.00252 -0.00003 0.00000 -0.07077 -0.07118 -0.07371 D25 -1.90985 -0.00363 0.00000 -0.01101 -0.01076 -1.92060 D26 -1.89392 -0.00347 0.00000 -0.02324 -0.02302 -1.91695 D27 -1.90571 0.00007 0.00000 0.02013 0.02057 -1.88514 D28 1.90507 0.00360 0.00000 -0.07312 -0.07347 1.83159 D29 -0.00226 0.00000 0.00000 -0.01337 -0.01305 -0.01530 D30 0.01366 0.00015 0.00000 -0.02560 -0.02531 -0.01165 D31 -1.92390 -0.00009 0.00000 0.02044 0.02053 -1.90338 D32 1.88688 0.00344 0.00000 -0.07282 -0.07352 1.81336 D33 -0.02045 -0.00017 0.00000 -0.01306 -0.01309 -0.03354 D34 -0.00453 -0.00001 0.00000 -0.02529 -0.02536 -0.02989 D35 -2.92996 -0.00104 0.00000 -0.00884 -0.00759 -2.93756 D36 -0.84402 -0.00067 0.00000 0.00274 0.00280 -0.84123 D37 -0.98283 -0.00120 0.00000 -0.00799 -0.00655 -0.98938 D38 1.10311 -0.00083 0.00000 0.00360 0.00384 1.10695 D39 0.00449 0.00048 0.00000 -0.01370 -0.01394 -0.00946 D40 3.13209 0.00127 0.00000 -0.01777 -0.01796 3.11413 D41 1.57110 0.00043 0.00000 -0.02649 -0.02651 1.54458 D42 2.50858 -0.00213 0.00000 0.07932 0.07941 2.58799 D43 -0.64700 -0.00135 0.00000 0.07525 0.07539 -0.57161 D44 -2.20800 -0.00219 0.00000 0.06653 0.06684 -2.14116 D45 -1.94606 -0.00068 0.00000 0.00973 0.00995 -1.93612 D46 1.18154 0.00010 0.00000 0.00566 0.00593 1.18747 D47 -0.37945 -0.00074 0.00000 -0.00307 -0.00262 -0.38208 D48 -2.37227 -0.00163 0.00000 0.02416 0.02411 -2.34816 D49 0.75534 -0.00084 0.00000 0.02009 0.02009 0.77543 D50 -0.80566 -0.00168 0.00000 0.01137 0.01154 -0.79412 D51 0.98658 0.00120 0.00000 0.02478 0.02501 1.01159 D52 -1.09914 0.00081 0.00000 0.01912 0.01865 -1.08049 D53 2.93248 0.00107 0.00000 0.01929 0.01961 2.95208 D54 0.84676 0.00068 0.00000 0.01362 0.01324 0.86000 D55 -0.00762 -0.00077 0.00000 0.00885 0.00896 0.00134 D56 -3.13815 -0.00139 0.00000 0.01201 0.01206 -3.12609 D57 -1.58059 -0.00128 0.00000 -0.00291 -0.00298 -1.58357 D58 -0.08979 -0.00080 0.00000 0.00903 0.00875 -0.08104 D59 1.82398 -0.00030 0.00000 0.00491 0.00465 1.82863 D60 -2.43865 -0.00035 0.00000 0.00402 0.00390 -2.43476 D61 1.10715 0.00148 0.00000 0.05279 0.05272 1.15987 D62 -1.95207 0.00021 0.00000 0.06824 0.06801 -1.88406 D63 1.53773 0.00289 0.00000 0.05941 0.05974 1.59747 D64 -1.52149 0.00161 0.00000 0.07486 0.07503 -1.44646 D65 2.96035 0.00241 0.00000 0.03444 0.03460 2.99495 D66 -0.09887 0.00114 0.00000 0.04988 0.04989 -0.04898 D67 -0.77441 0.00124 0.00000 0.04805 0.04822 -0.72619 D68 2.44955 -0.00004 0.00000 0.06350 0.06351 2.51306 D69 3.00386 0.00275 0.00000 0.00168 0.00182 3.00568 D70 0.98002 0.00288 0.00000 0.00540 0.00544 0.98546 D71 -1.17497 0.00250 0.00000 0.00071 0.00060 -1.17437 D72 2.90805 0.00185 0.00000 -0.00774 -0.00776 2.90029 D73 0.88421 0.00198 0.00000 -0.00402 -0.00414 0.88007 D74 -1.27078 0.00160 0.00000 -0.00872 -0.00898 -1.27976 D75 -1.36212 -0.00144 0.00000 -0.02432 -0.02430 -1.38642 D76 2.89722 -0.00131 0.00000 -0.02059 -0.02067 2.87655 D77 0.74223 -0.00169 0.00000 -0.02529 -0.02551 0.71672 D78 1.20067 -0.00280 0.00000 -0.00718 -0.00717 1.19350 D79 -0.82317 -0.00266 0.00000 -0.00346 -0.00354 -0.82671 D80 -2.97816 -0.00304 0.00000 -0.00816 -0.00838 -2.98654 D81 -0.00140 0.00002 0.00000 0.00186 0.00159 0.00019 D82 -3.05570 -0.00132 0.00000 0.02480 0.02443 -3.03128 D83 3.05544 0.00132 0.00000 -0.01324 -0.01322 3.04222 D84 0.00114 -0.00003 0.00000 0.00970 0.00962 0.01075 D85 -1.10437 -0.00152 0.00000 -0.00518 -0.00470 -1.10906 D86 -1.53293 -0.00295 0.00000 0.00567 0.00555 -1.52738 D87 -2.95456 -0.00245 0.00000 0.05894 0.05978 -2.89478 D88 0.77551 -0.00128 0.00000 -0.06428 -0.06542 0.71009 D89 1.95238 -0.00019 0.00000 -0.02840 -0.02805 1.92433 D90 1.52382 -0.00163 0.00000 -0.01755 -0.01780 1.50602 D91 0.10218 -0.00112 0.00000 0.03572 0.03643 0.13861 D92 -2.45093 0.00005 0.00000 -0.08750 -0.08877 -2.53970 D93 1.17579 -0.00247 0.00000 -0.00702 -0.00693 1.16886 D94 -3.00281 -0.00275 0.00000 -0.00729 -0.00729 -3.01010 D95 -0.97810 -0.00291 0.00000 -0.01215 -0.01183 -0.98993 D96 1.26946 -0.00159 0.00000 -0.01713 -0.01675 1.25271 D97 -2.90914 -0.00187 0.00000 -0.01740 -0.01712 -2.92625 D98 -0.88443 -0.00203 0.00000 -0.02226 -0.02165 -0.90608 D99 -0.73953 0.00172 0.00000 0.08198 0.08284 -0.65668 D100 1.36506 0.00144 0.00000 0.08171 0.08248 1.44754 D101 -2.89342 0.00129 0.00000 0.07685 0.07794 -2.81547 D102 2.97633 0.00308 0.00000 -0.04186 -0.04201 2.93432 D103 -1.20226 0.00280 0.00000 -0.04213 -0.04238 -1.24464 D104 0.82244 0.00264 0.00000 -0.04699 -0.04691 0.77553 D105 -0.72911 0.00094 0.00000 0.00933 0.00951 -0.71960 D106 -2.77190 0.00075 0.00000 0.01471 0.01485 -2.75705 D107 1.44427 0.00068 0.00000 0.01828 0.01826 1.46253 D108 -0.00226 -0.00002 0.00000 -0.03978 -0.03935 -0.04161 D109 -2.09541 0.00005 0.00000 -0.03755 -0.03724 -2.13265 D110 2.15118 0.00004 0.00000 -0.03484 -0.03460 2.11658 D111 2.09148 -0.00007 0.00000 -0.04175 -0.04157 2.04991 D112 -0.00167 -0.00001 0.00000 -0.03951 -0.03946 -0.04114 D113 -2.03827 -0.00002 0.00000 -0.03680 -0.03682 -2.07509 D114 -2.15465 -0.00008 0.00000 -0.04481 -0.04446 -2.19911 D115 2.03538 -0.00002 0.00000 -0.04258 -0.04235 1.99303 D116 -0.00122 -0.00003 0.00000 -0.03987 -0.03970 -0.04092 D117 0.72624 -0.00092 0.00000 0.02876 0.02882 0.75506 D118 -1.44764 -0.00062 0.00000 0.01830 0.01850 -1.42915 D119 2.76894 -0.00072 0.00000 0.02135 0.02171 2.79065 Item Value Threshold Converged? Maximum Force 0.016897 0.000450 NO RMS Force 0.002626 0.000300 NO Maximum Displacement 0.156914 0.001800 NO RMS Displacement 0.026693 0.001200 NO Predicted change in Energy= 2.189559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429324 1.145635 -0.234308 2 6 0 0.275040 0.728459 -1.080576 3 6 0 0.297192 -0.707994 -1.108123 4 6 0 1.442769 -1.134455 -0.270616 5 1 0 0.008866 1.340939 -1.951240 6 1 0 -0.008130 -1.314279 -1.963832 7 8 0 2.101890 0.004158 0.237967 8 8 0 1.883678 2.221217 0.123749 9 8 0 1.906915 -2.211634 0.070631 10 6 0 -1.342233 1.321479 0.073640 11 6 0 -2.415836 0.672695 -0.601648 12 6 0 -2.441664 -0.699942 -0.572033 13 6 0 -1.395934 -1.353875 0.129469 14 1 0 -1.213758 2.412690 -0.048329 15 1 0 -3.131123 1.257773 -1.196291 16 1 0 -3.173126 -1.282377 -1.149687 17 1 0 -1.233817 -2.434679 -0.006741 18 6 0 -0.952971 0.762267 1.403824 19 1 0 -1.688289 1.139937 2.167248 20 1 0 0.051867 1.156883 1.710391 21 6 0 -0.953622 -0.761764 1.422137 22 1 0 -1.657329 -1.120910 2.224324 23 1 0 0.064169 -1.147641 1.697089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490831 0.000000 3 C 2.341200 1.436888 0.000000 4 C 2.280419 2.343091 1.481767 0.000000 5 H 2.236895 1.097285 2.234302 3.317853 0.000000 6 H 3.332972 2.243458 1.092264 2.237057 2.655302 7 O 1.406541 2.366548 2.361367 1.410510 3.310643 8 O 1.221278 2.503286 3.551721 3.407413 2.931789 9 O 3.404752 3.554215 2.498320 1.221554 4.506809 10 C 2.794151 2.073514 2.864095 3.729123 2.434335 11 C 3.891512 2.733733 3.085992 4.273665 2.854318 12 C 4.301716 3.111178 2.790841 3.920265 3.474551 13 C 3.789718 2.931293 2.194418 2.875143 3.683047 14 H 2.936988 2.473598 3.625577 4.437205 2.502904 15 H 4.662152 3.448987 3.952893 5.244056 3.230541 16 H 5.283532 3.992254 3.517777 4.701184 4.201113 17 H 4.467970 3.665408 2.557044 2.987361 4.425000 18 C 2.916466 2.771533 3.167720 3.484375 3.537859 19 H 3.935354 3.817372 4.252651 4.573791 4.458999 20 H 2.383143 2.832464 3.388507 3.333051 3.666506 21 C 3.472810 3.161320 2.823055 2.957533 4.089916 22 H 4.550772 4.251657 3.885339 3.979387 5.125646 23 H 3.294397 3.358518 2.849000 2.402618 4.416604 6 7 8 9 10 6 H 0.000000 7 O 3.322406 0.000000 8 O 4.520693 2.230698 0.000000 9 O 2.934567 2.230639 4.433230 0.000000 10 C 3.588641 3.691114 3.349409 4.799986 0.000000 11 C 3.405974 4.643463 4.627088 5.239990 1.424626 12 C 2.869948 4.668591 5.265536 4.648481 2.389935 13 C 2.511867 3.753771 4.851512 3.412920 2.676475 14 H 4.360389 4.108103 3.108115 5.580065 1.105497 15 H 4.117968 5.568938 5.274368 6.246896 2.194747 16 H 3.268188 5.604155 6.282362 5.306554 3.410098 17 H 2.566673 4.139414 5.604745 3.149593 3.758582 18 C 4.067662 3.356505 3.437107 4.335947 1.494534 19 H 5.090376 4.401996 4.254879 5.343624 2.129766 20 H 4.428336 2.774779 2.646842 4.180541 2.156284 21 C 3.558653 3.365271 4.316741 3.480138 2.511845 22 H 4.505319 4.398082 5.302920 4.304871 3.269556 23 H 3.665424 2.758257 4.139470 2.678276 3.272630 11 12 13 14 15 11 C 0.000000 12 C 1.373200 0.000000 13 C 2.383636 1.418903 0.000000 14 H 2.186033 3.386813 3.775158 0.000000 15 H 1.098887 2.167418 3.404296 2.515540 0.000000 16 H 2.167058 1.099068 2.190836 4.325002 2.540925 17 H 3.377404 2.188095 1.101350 4.847589 4.318449 18 C 2.483932 2.873721 2.509632 2.213743 3.427897 19 H 2.900763 3.384729 3.233746 2.598819 3.661837 20 H 3.416069 3.856807 3.301416 2.504387 4.311660 21 C 2.879488 2.488937 1.489035 3.508148 3.959319 22 H 3.431978 2.934623 2.123916 4.224695 4.419369 23 H 3.840344 3.410066 2.152177 4.165998 4.936351 16 17 18 19 20 16 H 0.000000 17 H 2.528843 0.000000 18 C 3.953489 3.505571 0.000000 19 H 4.367425 4.208402 1.125230 0.000000 20 H 4.952840 4.183401 1.122232 1.799207 0.000000 21 C 3.436788 2.217847 1.524141 2.170574 2.185247 22 H 3.702386 2.623547 2.171566 2.261780 2.893756 23 H 4.313046 2.498854 2.183649 2.919789 2.304595 21 22 23 21 C 0.000000 22 H 1.125920 0.000000 23 H 1.122674 1.800624 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457311 -1.127963 -0.226480 2 6 0 -0.305681 -0.719904 -1.080771 3 6 0 -0.311214 0.716835 -1.100779 4 6 0 -1.444314 1.152286 -0.251014 5 1 0 -0.054364 -1.330905 -1.956871 6 1 0 -0.006319 1.323963 -1.956042 7 8 0 -2.112264 0.018820 0.257547 8 8 0 -1.921097 -2.200013 0.130075 9 8 0 -1.892774 2.233023 0.099822 10 6 0 1.314587 -1.337800 0.056065 11 6 0 2.389764 -0.698099 -0.625359 12 6 0 2.431958 0.673969 -0.588958 13 6 0 1.400170 1.336416 0.125090 14 1 0 1.172249 -2.426784 -0.070341 15 1 0 3.092889 -1.288391 -1.229282 16 1 0 3.165108 1.250817 -1.170067 17 1 0 1.249560 2.419737 -0.004156 18 6 0 0.943602 -0.781019 1.392477 19 1 0 1.681108 -1.171235 2.147433 20 1 0 -0.063069 -1.165454 1.705890 21 6 0 0.962300 0.742784 1.418572 22 1 0 1.677186 1.089491 2.216336 23 1 0 -0.048440 1.139094 1.704475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2423457 0.8599765 0.6593466 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3958791517 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.492628562454E-01 A.U. after 19 cycles Convg = 0.3576D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000536327 0.000941170 0.000078429 2 6 -0.021805001 0.004318221 0.010007070 3 6 -0.022866499 -0.004186567 0.013365294 4 6 0.000307670 -0.001109049 0.000408242 5 1 -0.000359476 -0.000567806 0.001178569 6 1 -0.001047333 0.000094111 0.000592859 7 8 -0.000526448 0.000041460 0.000173157 8 8 0.000057438 -0.000217441 -0.000438750 9 8 0.000231259 0.000151951 -0.000380392 10 6 0.017407884 -0.001669681 -0.011289449 11 6 0.003646477 0.002725839 -0.000816228 12 6 0.004950452 -0.002763911 -0.001638451 13 6 0.018272357 0.004044472 -0.013701412 14 1 -0.000319872 -0.001551043 0.000626561 15 1 0.000915933 -0.000167778 -0.000885641 16 1 0.000875473 0.000064036 -0.000774516 17 1 -0.000625017 0.000122592 0.000904737 18 6 -0.000726736 -0.000629536 0.000482809 19 1 -0.000098083 0.000172834 -0.000153128 20 1 0.000539961 -0.000313144 0.000643161 21 6 -0.000016671 0.000666069 0.001141774 22 1 0.000091883 -0.000134735 -0.000048626 23 1 0.000558021 -0.000032065 0.000523930 ------------------------------------------------------------------- Cartesian Forces: Max 0.022866499 RMS 0.005847111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012251180 RMS 0.001886327 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03152 0.00017 0.00307 0.00325 0.00571 Eigenvalues --- 0.00747 0.00955 0.00970 0.01121 0.01271 Eigenvalues --- 0.01362 0.01506 0.01647 0.01827 0.01881 Eigenvalues --- 0.01991 0.02160 0.02323 0.02444 0.02801 Eigenvalues --- 0.03103 0.03129 0.03297 0.03668 0.03764 Eigenvalues --- 0.04911 0.05201 0.05243 0.05827 0.06119 Eigenvalues --- 0.06518 0.07652 0.08186 0.09971 0.10533 Eigenvalues --- 0.10753 0.11355 0.11810 0.15037 0.18926 Eigenvalues --- 0.23739 0.25282 0.25540 0.27070 0.27791 Eigenvalues --- 0.28093 0.28878 0.29015 0.31105 0.31541 Eigenvalues --- 0.33103 0.34846 0.34911 0.36087 0.36711 Eigenvalues --- 0.38046 0.38894 0.41716 0.49148 0.56001 Eigenvalues --- 0.67446 1.17446 1.18325 Eigenvectors required to have negative eigenvalues: R11 R7 R12 R17 R8 1 -0.43716 -0.39252 -0.24594 -0.22129 -0.20500 R16 D20 D23 D44 D42 1 -0.19432 0.15285 -0.13532 -0.13407 -0.12949 RFO step: Lambda0=9.927140311D-03 Lambda=-8.51245719D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.796 Iteration 1 RMS(Cart)= 0.04163959 RMS(Int)= 0.00189197 Iteration 2 RMS(Cart)= 0.00208774 RMS(Int)= 0.00071934 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00071933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81726 0.00124 0.00000 -0.00007 0.00016 2.81742 R2 2.65798 -0.00031 0.00000 0.00154 0.00160 2.65958 R3 2.30788 -0.00030 0.00000 -0.00047 -0.00047 2.30741 R4 4.50349 -0.00137 0.00000 0.02268 0.02343 4.52692 R5 2.71533 0.00026 0.00000 -0.04080 -0.04200 2.67333 R6 2.07357 0.00170 0.00000 -0.00624 -0.00620 2.06737 R7 3.91837 -0.01150 0.00000 0.08826 0.08761 4.00598 R8 4.67442 -0.00523 0.00000 0.05836 0.05798 4.73241 R9 2.80013 0.00144 0.00000 -0.00078 -0.00052 2.79962 R10 2.06408 0.00246 0.00000 -0.00274 -0.00251 2.06157 R11 4.14685 -0.01225 0.00000 0.09514 0.09429 4.24114 R12 4.83211 -0.00524 0.00000 0.08192 0.08125 4.91336 R13 2.66548 -0.00031 0.00000 0.00315 0.00321 2.66868 R14 2.30840 -0.00015 0.00000 -0.00032 -0.00032 2.30808 R15 4.54029 -0.00160 0.00000 0.00612 0.00699 4.54728 R16 4.60023 -0.00714 0.00000 -0.01985 -0.01984 4.58038 R17 4.74674 -0.00773 0.00000 -0.03122 -0.03134 4.71540 R18 2.69215 -0.00322 0.00000 -0.03807 -0.03721 2.65495 R19 2.08909 0.00069 0.00000 -0.00349 -0.00306 2.08603 R20 2.82426 0.00154 0.00000 -0.00922 -0.00984 2.81442 R21 2.59497 0.00159 0.00000 0.02753 0.02918 2.62416 R22 2.07660 -0.00021 0.00000 0.00142 0.00142 2.07801 R23 2.68134 -0.00346 0.00000 -0.03953 -0.03884 2.64250 R24 2.07694 -0.00021 0.00000 0.00179 0.00179 2.07873 R25 2.08125 0.00159 0.00000 0.00272 0.00331 2.08456 R26 2.81387 0.00192 0.00000 -0.00695 -0.00764 2.80622 R27 2.12638 0.00002 0.00000 0.00181 0.00181 2.12819 R28 2.12071 -0.00057 0.00000 0.00216 0.00215 2.12286 R29 2.88021 0.00144 0.00000 -0.00470 -0.00523 2.87498 R30 2.12768 -0.00005 0.00000 0.00141 0.00141 2.12909 R31 2.12155 -0.00062 0.00000 0.00224 0.00226 2.12381 A1 1.91106 0.00036 0.00000 -0.00512 -0.00511 1.90594 A2 2.34748 -0.00036 0.00000 0.00155 0.00149 2.34896 A3 1.58781 0.00038 0.00000 0.02234 0.02266 1.61047 A4 2.02461 0.00000 0.00000 0.00358 0.00364 2.02825 A5 1.57701 -0.00024 0.00000 -0.01008 -0.01006 1.56695 A6 1.54243 0.00020 0.00000 -0.01186 -0.01212 1.53030 A7 1.85322 -0.00032 0.00000 0.00710 0.00729 1.86052 A8 2.07377 -0.00112 0.00000 0.01567 0.01328 2.08705 A9 1.78021 -0.00025 0.00000 -0.02863 -0.02866 1.75154 A10 1.60940 -0.00033 0.00000 -0.02721 -0.02758 1.58181 A11 2.14902 0.00010 0.00000 0.03242 0.03089 2.17990 A12 1.88452 0.00081 0.00000 0.00176 0.00128 1.88580 A13 2.34334 0.00135 0.00000 -0.00430 -0.00463 2.33870 A14 1.37461 0.00047 0.00000 -0.04619 -0.04499 1.32962 A15 1.86377 -0.00026 0.00000 0.00728 0.00733 1.87110 A16 2.17197 0.00000 0.00000 0.02709 0.02505 2.19703 A17 1.84578 0.00105 0.00000 0.00684 0.00620 1.85198 A18 2.28839 0.00179 0.00000 -0.00032 -0.00086 2.28753 A19 2.09342 -0.00097 0.00000 0.02038 0.01744 2.11086 A20 1.76505 -0.00025 0.00000 -0.03376 -0.03374 1.73131 A21 1.59590 -0.00050 0.00000 -0.03856 -0.03875 1.55715 A22 1.36459 0.00039 0.00000 -0.04766 -0.04609 1.31850 A23 1.91000 0.00024 0.00000 -0.00526 -0.00519 1.90481 A24 2.35384 -0.00023 0.00000 0.00370 0.00357 2.35741 A25 1.59167 0.00044 0.00000 0.02209 0.02239 1.61406 A26 2.01922 0.00000 0.00000 0.00159 0.00165 2.02087 A27 1.54805 -0.00021 0.00000 -0.02083 -0.02078 1.52727 A28 1.55519 0.00020 0.00000 -0.00386 -0.00424 1.55095 A29 1.88662 -0.00002 0.00000 -0.00396 -0.00429 1.88233 A30 1.76571 -0.00364 0.00000 -0.08758 -0.08661 1.67910 A31 1.75715 0.00158 0.00000 -0.00095 -0.00022 1.75693 A32 1.59842 -0.00365 0.00000 -0.08456 -0.08315 1.51527 A33 1.40589 0.00144 0.00000 -0.01139 -0.01052 1.39536 A34 2.21275 0.00263 0.00000 0.00172 0.00172 2.21447 A35 2.07694 -0.00074 0.00000 0.01893 0.01720 2.09413 A36 2.03506 0.00085 0.00000 0.04052 0.03794 2.07300 A37 2.02335 -0.00045 0.00000 -0.00298 -0.00429 2.01906 A38 2.04786 0.00025 0.00000 0.00946 0.00802 2.05588 A39 2.09968 -0.00024 0.00000 0.00663 0.00662 2.10630 A40 2.13133 0.00004 0.00000 -0.02092 -0.02079 2.11054 A41 2.04596 0.00060 0.00000 0.01338 0.01197 2.05793 A42 2.13046 -0.00004 0.00000 -0.02200 -0.02165 2.10881 A43 2.10146 -0.00047 0.00000 0.00456 0.00487 2.10633 A44 1.72558 -0.00355 0.00000 -0.09451 -0.09332 1.63226 A45 1.71466 0.00165 0.00000 -0.00461 -0.00379 1.71088 A46 1.55871 -0.00378 0.00000 -0.10063 -0.09929 1.45942 A47 1.40106 0.00157 0.00000 0.00275 0.00385 1.40491 A48 2.15685 0.00292 0.00000 0.00087 0.00081 2.15766 A49 2.09395 -0.00075 0.00000 0.01387 0.01225 2.10620 A50 2.05427 0.00081 0.00000 0.04204 0.03894 2.09321 A51 2.04190 -0.00045 0.00000 -0.00927 -0.01054 2.03136 A52 1.88395 0.00006 0.00000 -0.01105 -0.01074 1.87321 A53 1.92280 0.00009 0.00000 0.00430 0.00430 1.92710 A54 1.96571 -0.00027 0.00000 0.01151 0.01084 1.97655 A55 1.85643 -0.00012 0.00000 -0.00008 0.00005 1.85647 A56 1.90412 0.00002 0.00000 0.00003 -0.00006 1.90406 A57 1.92699 0.00022 0.00000 -0.00555 -0.00520 1.92179 A58 1.86812 -0.00253 0.00000 -0.00844 -0.00880 1.85931 A59 1.96851 -0.00058 0.00000 0.01041 0.00956 1.97808 A60 1.88180 0.00030 0.00000 -0.00383 -0.00342 1.87838 A61 1.92328 -0.00002 0.00000 -0.00435 -0.00437 1.91891 A62 1.90475 -0.00006 0.00000 -0.00293 -0.00303 1.90172 A63 1.92436 0.00062 0.00000 0.00410 0.00453 1.92889 A64 1.85718 -0.00026 0.00000 -0.00446 -0.00434 1.85284 A65 1.89412 -0.00262 0.00000 0.00029 -0.00014 1.89398 D1 -0.01293 -0.00028 0.00000 0.00144 0.00155 -0.01138 D2 -2.52647 0.00137 0.00000 -0.08257 -0.08258 -2.60906 D3 1.95870 0.00040 0.00000 -0.00571 -0.00610 1.95260 D4 2.38871 0.00093 0.00000 -0.01352 -0.01364 2.37507 D5 3.13910 -0.00082 0.00000 -0.00099 -0.00087 3.13822 D6 0.62555 0.00083 0.00000 -0.08501 -0.08501 0.54054 D7 -1.17246 -0.00014 0.00000 -0.00814 -0.00852 -1.18098 D8 -0.74245 0.00040 0.00000 -0.01595 -0.01607 -0.75852 D9 -1.59635 -0.00017 0.00000 0.00433 0.00442 -1.59192 D10 2.17329 0.00148 0.00000 -0.07969 -0.07971 2.09358 D11 0.37528 0.00051 0.00000 -0.00282 -0.00323 0.37206 D12 0.80529 0.00105 0.00000 -0.01063 -0.01077 0.79452 D13 0.00712 0.00054 0.00000 0.00129 0.00106 0.00818 D14 3.14043 0.00097 0.00000 0.00322 0.00298 -3.13977 D15 1.59817 0.00086 0.00000 0.02136 0.02148 1.61965 D16 0.09460 0.00054 0.00000 -0.00382 -0.00356 0.09103 D17 -1.81663 0.00018 0.00000 0.00122 0.00160 -1.81503 D18 2.44193 0.00017 0.00000 -0.00273 -0.00261 2.43932 D19 0.01320 -0.00008 0.00000 -0.00348 -0.00344 0.00976 D20 -2.55325 0.00232 0.00000 -0.10084 -0.10152 -2.65478 D21 1.88303 -0.00004 0.00000 -0.03553 -0.03573 1.84730 D22 1.88669 -0.00003 0.00000 -0.05231 -0.05256 1.83413 D23 2.49275 -0.00239 0.00000 0.07692 0.07776 2.57051 D24 -0.07371 0.00001 0.00000 -0.02043 -0.02032 -0.09403 D25 -1.92060 -0.00235 0.00000 0.04488 0.04547 -1.87513 D26 -1.91695 -0.00234 0.00000 0.02809 0.02864 -1.88831 D27 -1.88514 0.00000 0.00000 0.02503 0.02524 -1.85990 D28 1.83159 0.00240 0.00000 -0.07233 -0.07285 1.75875 D29 -0.01530 0.00004 0.00000 -0.00702 -0.00705 -0.02236 D30 -0.01165 0.00006 0.00000 -0.02381 -0.02388 -0.03553 D31 -1.90338 -0.00010 0.00000 0.03328 0.03362 -1.86976 D32 1.81336 0.00231 0.00000 -0.06408 -0.06447 1.74889 D33 -0.03354 -0.00006 0.00000 0.00123 0.00133 -0.03221 D34 -0.02989 -0.00004 0.00000 -0.01556 -0.01550 -0.04539 D35 -2.93756 -0.00068 0.00000 -0.01651 -0.01529 -2.95284 D36 -0.84123 -0.00044 0.00000 -0.00251 -0.00193 -0.84315 D37 -0.98938 -0.00085 0.00000 -0.02040 -0.01904 -1.00842 D38 1.10695 -0.00061 0.00000 -0.00639 -0.00568 1.10127 D39 -0.00946 0.00041 0.00000 0.00452 0.00432 -0.00514 D40 3.11413 0.00106 0.00000 0.00674 0.00652 3.12065 D41 1.54458 0.00035 0.00000 -0.00986 -0.01000 1.53458 D42 2.58799 -0.00150 0.00000 0.09953 0.09979 2.68778 D43 -0.57161 -0.00085 0.00000 0.10175 0.10198 -0.46963 D44 -2.14116 -0.00156 0.00000 0.08515 0.08546 -2.05569 D45 -1.93612 -0.00055 0.00000 0.00803 0.00857 -1.92755 D46 1.18747 0.00009 0.00000 0.01026 0.01076 1.19823 D47 -0.38208 -0.00062 0.00000 -0.00635 -0.00576 -0.38784 D48 -2.34816 -0.00124 0.00000 0.01960 0.01963 -2.32853 D49 0.77543 -0.00059 0.00000 0.02182 0.02182 0.79725 D50 -0.79412 -0.00130 0.00000 0.00522 0.00530 -0.78882 D51 1.01159 0.00085 0.00000 0.03670 0.03570 1.04729 D52 -1.08049 0.00048 0.00000 0.01828 0.01768 -1.06281 D53 2.95208 0.00081 0.00000 0.03402 0.03285 2.98494 D54 0.86000 0.00044 0.00000 0.01559 0.01484 0.87484 D55 0.00134 -0.00059 0.00000 -0.00368 -0.00338 -0.00204 D56 -3.12609 -0.00110 0.00000 -0.00547 -0.00514 -3.13124 D57 -1.58357 -0.00098 0.00000 -0.01986 -0.01999 -1.60356 D58 -0.08104 -0.00052 0.00000 0.01322 0.01303 -0.06801 D59 1.82863 -0.00029 0.00000 0.00729 0.00683 1.83546 D60 -2.43476 -0.00029 0.00000 0.00960 0.00942 -2.42534 D61 1.15987 0.00092 0.00000 0.04754 0.04679 1.20666 D62 -1.88406 0.00028 0.00000 0.10319 0.10272 -1.78134 D63 1.59747 0.00195 0.00000 0.04784 0.04809 1.64557 D64 -1.44646 0.00132 0.00000 0.10348 0.10402 -1.34243 D65 2.99495 0.00161 0.00000 -0.01370 -0.01466 2.98029 D66 -0.04898 0.00098 0.00000 0.04195 0.04127 -0.00771 D67 -0.72619 0.00089 0.00000 0.08540 0.08650 -0.63970 D68 2.51306 0.00026 0.00000 0.14104 0.14242 2.65549 D69 3.00568 0.00195 0.00000 0.01024 0.01023 3.01591 D70 0.98546 0.00201 0.00000 0.01426 0.01394 0.99940 D71 -1.17437 0.00185 0.00000 0.00998 0.00957 -1.16480 D72 2.90029 0.00128 0.00000 0.00705 0.00722 2.90751 D73 0.88007 0.00134 0.00000 0.01107 0.01093 0.89100 D74 -1.27976 0.00117 0.00000 0.00679 0.00656 -1.27320 D75 -1.38642 -0.00109 0.00000 -0.07857 -0.07911 -1.46553 D76 2.87655 -0.00103 0.00000 -0.07455 -0.07540 2.80115 D77 0.71672 -0.00119 0.00000 -0.07883 -0.07977 0.63695 D78 1.19350 -0.00190 0.00000 0.02422 0.02423 1.21773 D79 -0.82671 -0.00184 0.00000 0.02824 0.02794 -0.79878 D80 -2.98654 -0.00200 0.00000 0.02396 0.02357 -2.96297 D81 0.00019 0.00008 0.00000 0.00480 0.00478 0.00497 D82 -3.03128 -0.00080 0.00000 0.04639 0.04594 -2.98533 D83 3.04222 0.00072 0.00000 -0.05023 -0.04965 2.99258 D84 0.01075 -0.00017 0.00000 -0.00865 -0.00848 0.00228 D85 -1.10906 -0.00114 0.00000 -0.05056 -0.04955 -1.15862 D86 -1.52738 -0.00237 0.00000 -0.04999 -0.05006 -1.57744 D87 -2.89478 -0.00206 0.00000 0.00814 0.00908 -2.88570 D88 0.71009 -0.00104 0.00000 -0.09851 -0.09977 0.61032 D89 1.92433 -0.00025 0.00000 -0.09320 -0.09242 1.83191 D90 1.50602 -0.00147 0.00000 -0.09263 -0.09293 1.41308 D91 0.13861 -0.00116 0.00000 -0.03449 -0.03379 0.10482 D92 -2.53970 -0.00014 0.00000 -0.14114 -0.14264 -2.68234 D93 1.16886 -0.00168 0.00000 -0.00499 -0.00451 1.16435 D94 -3.01010 -0.00191 0.00000 -0.00478 -0.00470 -3.01480 D95 -0.98993 -0.00206 0.00000 -0.01458 -0.01407 -1.00401 D96 1.25271 -0.00113 0.00000 -0.01081 -0.01081 1.24190 D97 -2.92625 -0.00136 0.00000 -0.01060 -0.01100 -2.93725 D98 -0.90608 -0.00151 0.00000 -0.02040 -0.02037 -0.92646 D99 -0.65668 0.00127 0.00000 0.09576 0.09687 -0.55981 D100 1.44754 0.00104 0.00000 0.09597 0.09668 1.54422 D101 -2.81547 0.00089 0.00000 0.08617 0.08731 -2.72817 D102 2.93432 0.00235 0.00000 -0.01335 -0.01284 2.92148 D103 -1.24464 0.00212 0.00000 -0.01314 -0.01302 -1.25766 D104 0.77553 0.00197 0.00000 -0.02294 -0.02240 0.75313 D105 -0.71960 0.00065 0.00000 -0.01196 -0.01153 -0.73114 D106 -2.75705 0.00060 0.00000 -0.00106 -0.00106 -2.75811 D107 1.46253 0.00053 0.00000 0.00191 0.00174 1.46427 D108 -0.04161 0.00004 0.00000 -0.00816 -0.00812 -0.04973 D109 -2.13265 0.00007 0.00000 -0.00801 -0.00785 -2.14050 D110 2.11658 0.00006 0.00000 -0.00324 -0.00340 2.11318 D111 2.04991 -0.00004 0.00000 -0.01469 -0.01477 2.03514 D112 -0.04114 -0.00001 0.00000 -0.01453 -0.01449 -0.05563 D113 -2.07509 -0.00002 0.00000 -0.00976 -0.01005 -2.08514 D114 -2.19911 -0.00005 0.00000 -0.01795 -0.01771 -2.21683 D115 1.99303 -0.00002 0.00000 -0.01779 -0.01744 1.97559 D116 -0.04092 -0.00003 0.00000 -0.01302 -0.01299 -0.05391 D117 0.75506 -0.00079 0.00000 0.01063 0.01009 0.76515 D118 -1.42915 -0.00047 0.00000 -0.00252 -0.00228 -1.43143 D119 2.79065 -0.00058 0.00000 0.00137 0.00144 2.79208 Item Value Threshold Converged? Maximum Force 0.012251 0.000450 NO RMS Force 0.001886 0.000300 NO Maximum Displacement 0.232211 0.001800 NO RMS Displacement 0.041899 0.001200 NO Predicted change in Energy= 6.245035D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406220 1.142001 -0.249498 2 6 0 0.257407 0.721945 -1.101911 3 6 0 0.273407 -0.692277 -1.133448 4 6 0 1.412825 -1.136415 -0.297212 5 1 0 -0.064908 1.362833 -1.927879 6 1 0 -0.106235 -1.318124 -1.942355 7 8 0 2.074952 -0.002690 0.222964 8 8 0 1.858386 2.217674 0.110205 9 8 0 1.871881 -2.218556 0.034478 10 6 0 -1.365392 1.333392 0.117322 11 6 0 -2.365105 0.677293 -0.620212 12 6 0 -2.387508 -0.710805 -0.588438 13 6 0 -1.418356 -1.363680 0.179598 14 1 0 -1.216623 2.420807 -0.000762 15 1 0 -3.010281 1.237198 -1.312640 16 1 0 -3.050246 -1.279330 -1.257460 17 1 0 -1.235735 -2.444418 0.055124 18 6 0 -0.953227 0.764351 1.430491 19 1 0 -1.681832 1.140381 2.202528 20 1 0 0.055610 1.158232 1.728938 21 6 0 -0.947735 -0.756881 1.450624 22 1 0 -1.630203 -1.114572 2.272612 23 1 0 0.076575 -1.143776 1.703976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490914 0.000000 3 C 2.330066 1.414664 0.000000 4 C 2.278926 2.331531 1.481494 0.000000 5 H 2.242754 1.094005 2.229137 3.330016 0.000000 6 H 3.347462 2.236172 1.090937 2.246565 2.681314 7 O 1.407388 2.363019 2.358166 1.412207 3.327127 8 O 1.221029 2.503909 3.539300 3.407995 2.929777 9 O 3.404531 3.541815 2.499740 1.221384 4.519772 10 C 2.802324 2.119876 2.890228 3.740358 2.423834 11 C 3.817889 2.666758 3.016766 4.203168 2.733288 12 C 4.235581 3.051558 2.716220 3.835165 3.389477 13 C 3.800104 2.966527 2.244312 2.880032 3.702317 14 H 2.928570 2.504281 3.632417 4.433476 2.481841 15 H 4.543656 3.314767 3.812819 5.121425 3.011566 16 H 5.170969 3.869091 3.377378 4.567439 4.042614 17 H 4.464877 3.687012 2.600041 2.974875 4.449527 18 C 2.920954 2.807222 3.193772 3.492288 3.525044 19 H 3.943158 3.854225 4.279057 4.583601 4.441192 20 H 2.395541 2.871371 3.415417 3.348541 3.664518 21 C 3.469477 3.186649 2.858809 2.961625 4.084954 22 H 4.546760 4.280570 3.924705 3.983026 5.121700 23 H 3.287673 3.374406 2.879856 2.406319 4.415141 6 7 8 9 10 6 H 0.000000 7 O 3.343135 0.000000 8 O 4.535924 2.233748 0.000000 9 O 2.937957 2.233121 4.436897 0.000000 10 C 3.585844 3.692186 3.342865 4.806572 0.000000 11 C 3.291238 4.570276 4.554575 5.173646 1.404937 12 C 2.721421 4.590572 5.204970 4.561111 2.391978 13 C 2.495280 3.749316 4.854683 3.402578 2.698310 14 H 4.356873 4.093636 3.083708 5.573490 1.103878 15 H 3.919144 5.454813 5.166211 6.131270 2.181674 16 H 3.022877 5.485355 6.180146 5.174803 3.399276 17 H 2.556214 4.117141 5.595687 3.115882 3.780545 18 C 4.053416 3.349080 3.429354 4.339104 1.489328 19 H 5.070187 4.397579 4.251060 5.348997 2.117893 20 H 4.431356 2.773704 2.644374 4.191985 2.155744 21 C 3.540539 3.348520 4.303372 3.477384 2.514233 22 H 4.486631 4.377843 5.286787 4.300305 3.272296 23 H 3.655071 2.736600 4.124839 2.676846 3.276140 11 12 13 14 15 11 C 0.000000 12 C 1.388643 0.000000 13 C 2.387803 1.398349 0.000000 14 H 2.177743 3.394603 3.794149 0.000000 15 H 1.099637 2.169569 3.394932 2.517769 0.000000 16 H 2.168843 1.100015 2.176078 4.316535 2.517450 17 H 3.387718 2.178569 1.103104 4.865583 4.309766 18 C 2.491256 2.882590 2.511891 2.204928 3.461188 19 H 2.940947 3.422625 3.229858 2.590443 3.759063 20 H 3.407296 3.851280 3.306519 2.490890 4.319388 21 C 2.890355 2.496566 1.484990 3.503786 3.983223 22 H 3.481277 2.986996 2.118405 4.223527 4.504383 23 H 3.831440 3.393277 2.146370 4.157492 4.929267 16 17 18 19 20 16 H 0.000000 17 H 2.524432 0.000000 18 C 3.974821 3.502520 0.000000 19 H 4.438364 4.202515 1.126190 0.000000 20 H 4.950416 4.177117 1.123372 1.800919 0.000000 21 C 3.468029 2.208652 1.521375 2.168838 2.179866 22 H 3.808553 2.615598 2.167445 2.256632 2.881525 23 H 4.308768 2.476397 2.185459 2.925392 2.302238 21 22 23 21 C 0.000000 22 H 1.126663 0.000000 23 H 1.123871 1.799248 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444988 -1.123753 -0.229934 2 6 0 -0.307055 -0.708846 -1.099294 3 6 0 -0.306455 0.705713 -1.116502 4 6 0 -1.424797 1.154946 -0.254920 5 1 0 -0.007818 -1.345134 -1.937411 6 1 0 0.065796 1.335145 -1.926062 7 8 0 -2.090950 0.024005 0.266176 8 8 0 -1.903482 -2.197533 0.127406 9 8 0 -1.864488 2.239081 0.095941 10 6 0 1.330382 -1.351989 0.083517 11 6 0 2.324234 -0.700450 -0.665884 12 6 0 2.364077 0.686888 -0.620766 13 6 0 1.417239 1.343486 0.171544 14 1 0 1.166267 -2.436294 -0.042567 15 1 0 2.949698 -1.260981 -1.375674 16 1 0 3.021235 1.254200 -1.296291 17 1 0 1.245496 2.427537 0.061201 18 6 0 0.949419 -0.791405 1.409681 19 1 0 1.687500 -1.183931 2.164308 20 1 0 -0.058459 -1.176197 1.722861 21 6 0 0.962776 0.729502 1.444997 22 1 0 1.664564 1.070651 2.257697 23 1 0 -0.051919 1.126031 1.721122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2258383 0.8731315 0.6704561 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0948412182 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.493055296898E-01 A.U. after 15 cycles Convg = 0.3376D-08 -V/T = 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000556866 0.001309922 0.001446218 2 6 -0.002370127 -0.002537858 -0.000732648 3 6 -0.006659907 0.001509478 0.002933612 4 6 0.000742190 -0.001667554 0.002185791 5 1 -0.001580987 0.000407315 0.000764416 6 1 -0.001192875 -0.000475300 0.001001001 7 8 -0.000440700 -0.000141860 -0.000375696 8 8 0.000116544 -0.000603216 -0.000663956 9 8 0.000059877 0.000748220 -0.000796432 10 6 -0.001913724 0.001245974 -0.004454131 11 6 0.004392729 0.007428784 0.001969133 12 6 0.004124214 -0.007238484 0.001175390 13 6 0.002969422 0.000031703 -0.008111611 14 1 -0.000216502 -0.000626996 0.000048353 15 1 0.000602392 -0.000126931 -0.000135171 16 1 0.000759134 0.000149250 -0.000297570 17 1 -0.001210063 0.000886559 0.000682049 18 6 0.000473445 -0.000304404 0.001138727 19 1 0.000103393 0.000083967 0.000072101 20 1 0.000096390 0.000035115 0.000317685 21 6 0.000205909 -0.000399507 0.001472595 22 1 -0.000034187 -0.000303447 -0.000220475 23 1 0.000416567 0.000589270 0.000580620 ------------------------------------------------------------------- Cartesian Forces: Max 0.008111611 RMS 0.002240958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005575118 RMS 0.000852680 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04150 0.00024 0.00264 0.00321 0.00585 Eigenvalues --- 0.00747 0.00955 0.00977 0.01259 0.01268 Eigenvalues --- 0.01350 0.01637 0.01716 0.01831 0.01932 Eigenvalues --- 0.01987 0.02148 0.02319 0.02437 0.02799 Eigenvalues --- 0.03108 0.03152 0.03363 0.03658 0.03758 Eigenvalues --- 0.04840 0.05161 0.05192 0.05812 0.05967 Eigenvalues --- 0.06357 0.07554 0.08135 0.09955 0.10491 Eigenvalues --- 0.10671 0.11269 0.11795 0.14903 0.18868 Eigenvalues --- 0.23665 0.25251 0.25495 0.26984 0.27737 Eigenvalues --- 0.27951 0.28799 0.28965 0.31067 0.31515 Eigenvalues --- 0.33055 0.34827 0.34893 0.35996 0.36693 Eigenvalues --- 0.38033 0.38808 0.41538 0.48997 0.55926 Eigenvalues --- 0.67292 1.17445 1.18319 Eigenvectors required to have negative eigenvalues: R11 R7 R12 R8 R17 1 -0.41138 -0.40320 -0.23604 -0.21669 -0.19418 R16 D20 D23 D44 D92 1 -0.19263 0.15428 -0.14391 -0.13576 0.13575 RFO step: Lambda0=1.666775792D-04 Lambda=-2.74923422D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.02685099 RMS(Int)= 0.00066819 Iteration 2 RMS(Cart)= 0.00064808 RMS(Int)= 0.00029664 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00029664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81742 0.00126 0.00000 -0.00618 -0.00605 2.81137 R2 2.65958 -0.00017 0.00000 0.00467 0.00475 2.66433 R3 2.30741 -0.00068 0.00000 -0.00069 -0.00069 2.30672 R4 4.52692 0.00016 0.00000 0.05022 0.05034 4.57725 R5 2.67333 -0.00074 0.00000 -0.01171 -0.01213 2.66120 R6 2.06737 0.00076 0.00000 -0.00399 -0.00388 2.06349 R7 4.00598 -0.00191 0.00000 0.11103 0.11060 4.11659 R8 4.73241 -0.00053 0.00000 0.09247 0.09253 4.82493 R9 2.79962 0.00169 0.00000 0.01297 0.01283 2.81245 R10 2.06157 0.00077 0.00000 0.00427 0.00381 2.06538 R11 4.24114 -0.00330 0.00000 -0.14061 -0.14093 4.10021 R12 4.91336 -0.00128 0.00000 -0.06962 -0.06966 4.84370 R13 2.66868 -0.00039 0.00000 -0.00418 -0.00426 2.66442 R14 2.30808 -0.00086 0.00000 -0.00152 -0.00152 2.30656 R15 4.54728 -0.00018 0.00000 -0.00119 -0.00110 4.54618 R16 4.58038 -0.00163 0.00000 0.01867 0.01867 4.59905 R17 4.71540 -0.00274 0.00000 -0.14043 -0.14010 4.57530 R18 2.65495 -0.00532 0.00000 -0.02148 -0.02089 2.63405 R19 2.08603 -0.00054 0.00000 -0.00389 -0.00387 2.08216 R20 2.81442 0.00185 0.00000 -0.00244 -0.00244 2.81198 R21 2.62416 0.00558 0.00000 0.01443 0.01490 2.63906 R22 2.07801 -0.00033 0.00000 0.00009 0.00009 2.07810 R23 2.64250 -0.00457 0.00000 -0.00886 -0.00900 2.63349 R24 2.07873 -0.00035 0.00000 -0.00040 -0.00040 2.07832 R25 2.08456 -0.00078 0.00000 0.00314 0.00325 2.08781 R26 2.80622 0.00199 0.00000 0.00815 0.00806 2.81428 R27 2.12819 0.00001 0.00000 0.00067 0.00067 2.12886 R28 2.12286 -0.00001 0.00000 0.00136 0.00139 2.12426 R29 2.87498 0.00149 0.00000 -0.00060 -0.00066 2.87432 R30 2.12909 -0.00004 0.00000 -0.00117 -0.00117 2.12792 R31 2.12381 -0.00002 0.00000 0.00065 0.00068 2.12449 A1 1.90594 -0.00002 0.00000 -0.00250 -0.00236 1.90359 A2 2.34896 0.00001 0.00000 0.00388 0.00375 2.35271 A3 1.61047 0.00029 0.00000 0.00607 0.00598 1.61645 A4 2.02825 0.00001 0.00000 -0.00134 -0.00136 2.02689 A5 1.56695 -0.00007 0.00000 -0.00268 -0.00260 1.56435 A6 1.53030 0.00003 0.00000 0.00100 0.00101 1.53132 A7 1.86052 -0.00001 0.00000 0.00741 0.00705 1.86757 A8 2.08705 -0.00027 0.00000 0.01120 0.00986 2.09691 A9 1.75154 -0.00029 0.00000 -0.00994 -0.00974 1.74180 A10 1.58181 -0.00017 0.00000 -0.00786 -0.00793 1.57388 A11 2.17990 0.00029 0.00000 0.02276 0.02161 2.20151 A12 1.88580 0.00040 0.00000 -0.01482 -0.01503 1.87077 A13 2.33870 0.00028 0.00000 -0.02499 -0.02501 2.31370 A14 1.32962 -0.00025 0.00000 -0.03223 -0.03181 1.29781 A15 1.87110 -0.00007 0.00000 -0.00325 -0.00300 1.86810 A16 2.19703 0.00019 0.00000 0.00082 0.00061 2.19764 A17 1.85198 0.00075 0.00000 0.02520 0.02513 1.87711 A18 2.28753 0.00064 0.00000 0.03083 0.03059 2.31812 A19 2.11086 -0.00033 0.00000 -0.00410 -0.00418 2.10668 A20 1.73131 -0.00030 0.00000 -0.00261 -0.00298 1.72834 A21 1.55715 -0.00017 0.00000 -0.01072 -0.01065 1.54650 A22 1.31850 -0.00018 0.00000 -0.00791 -0.00797 1.31053 A23 1.90481 -0.00011 0.00000 -0.00196 -0.00213 1.90268 A24 2.35741 0.00004 0.00000 -0.00324 -0.00330 2.35411 A25 1.61406 0.00028 0.00000 -0.00108 -0.00119 1.61287 A26 2.02087 0.00008 0.00000 0.00537 0.00553 2.02639 A27 1.52727 0.00000 0.00000 -0.01465 -0.01475 1.51253 A28 1.55095 0.00006 0.00000 0.02222 0.02237 1.57332 A29 1.88233 0.00022 0.00000 0.00049 0.00028 1.88261 A30 1.67910 -0.00144 0.00000 -0.05918 -0.05862 1.62049 A31 1.75693 0.00012 0.00000 -0.01667 -0.01661 1.74031 A32 1.51527 -0.00136 0.00000 -0.05586 -0.05535 1.45992 A33 1.39536 0.00039 0.00000 0.00088 0.00134 1.39670 A34 2.21447 0.00046 0.00000 -0.01792 -0.01837 2.19610 A35 2.09413 -0.00016 0.00000 0.01192 0.01066 2.10479 A36 2.07300 0.00035 0.00000 0.02010 0.01865 2.09165 A37 2.01906 0.00005 0.00000 0.00494 0.00403 2.02309 A38 2.05588 0.00029 0.00000 0.00250 0.00292 2.05879 A39 2.10630 -0.00029 0.00000 0.00348 0.00308 2.10937 A40 2.11054 0.00000 0.00000 -0.01004 -0.01043 2.10010 A41 2.05793 0.00027 0.00000 0.00379 0.00356 2.06148 A42 2.10881 0.00004 0.00000 -0.00812 -0.00804 2.10078 A43 2.10633 -0.00028 0.00000 0.00201 0.00204 2.10837 A44 1.63226 -0.00135 0.00000 -0.02199 -0.02217 1.61009 A45 1.71088 0.00042 0.00000 0.03316 0.03334 1.74422 A46 1.45942 -0.00128 0.00000 -0.03037 -0.03041 1.42901 A47 1.40491 0.00064 0.00000 0.02367 0.02335 1.42826 A48 2.15766 0.00086 0.00000 0.04887 0.04944 2.20710 A49 2.10620 -0.00017 0.00000 -0.00250 -0.00253 2.10366 A50 2.09321 0.00012 0.00000 0.00296 0.00253 2.09573 A51 2.03136 -0.00001 0.00000 -0.01462 -0.01514 2.01622 A52 1.87321 -0.00008 0.00000 -0.00407 -0.00390 1.86931 A53 1.92710 0.00007 0.00000 0.00055 0.00038 1.92748 A54 1.97655 -0.00006 0.00000 0.00424 0.00435 1.98089 A55 1.85647 0.00001 0.00000 0.00028 0.00036 1.85684 A56 1.90406 0.00013 0.00000 0.00177 0.00166 1.90572 A57 1.92179 -0.00007 0.00000 -0.00299 -0.00305 1.91874 A58 1.85931 -0.00064 0.00000 -0.00384 -0.00401 1.85530 A59 1.97808 -0.00023 0.00000 0.00174 0.00179 1.97986 A60 1.87838 0.00009 0.00000 -0.00002 -0.00026 1.87812 A61 1.91891 0.00007 0.00000 -0.00083 -0.00057 1.91834 A62 1.90172 0.00010 0.00000 0.00189 0.00197 1.90369 A63 1.92889 0.00004 0.00000 -0.00174 -0.00198 1.92692 A64 1.85284 -0.00005 0.00000 -0.00114 -0.00106 1.85178 A65 1.89398 -0.00075 0.00000 -0.01907 -0.01937 1.87461 D1 -0.01138 0.00006 0.00000 0.01284 0.01298 0.00160 D2 -2.60906 -0.00006 0.00000 -0.05919 -0.05903 -2.66809 D3 1.95260 0.00039 0.00000 -0.00492 -0.00508 1.94752 D4 2.37507 0.00029 0.00000 -0.01557 -0.01559 2.35948 D5 3.13822 -0.00029 0.00000 0.00622 0.00632 -3.13864 D6 0.54054 -0.00041 0.00000 -0.06582 -0.06568 0.47486 D7 -1.18098 0.00003 0.00000 -0.01155 -0.01173 -1.19272 D8 -0.75852 -0.00006 0.00000 -0.02220 -0.02224 -0.78076 D9 -1.59192 0.00004 0.00000 0.01368 0.01377 -1.57816 D10 2.09358 -0.00008 0.00000 -0.05836 -0.05824 2.03534 D11 0.37206 0.00036 0.00000 -0.00409 -0.00429 0.36776 D12 0.79452 0.00027 0.00000 -0.01474 -0.01480 0.77972 D13 0.00818 0.00001 0.00000 0.00270 0.00271 0.01089 D14 -3.13977 0.00029 0.00000 0.00799 0.00799 -3.13178 D15 1.61965 0.00029 0.00000 0.00817 0.00811 1.62776 D16 0.09103 0.00006 0.00000 0.00941 0.00962 0.10065 D17 -1.81503 0.00008 0.00000 0.01196 0.01204 -1.80299 D18 2.43932 0.00007 0.00000 0.01320 0.01331 2.45263 D19 0.00976 -0.00011 0.00000 -0.02239 -0.02248 -0.01272 D20 -2.65478 0.00043 0.00000 -0.00713 -0.00736 -2.66214 D21 1.84730 -0.00018 0.00000 -0.01647 -0.01687 1.83043 D22 1.83413 -0.00008 0.00000 -0.02412 -0.02413 1.80999 D23 2.57051 -0.00021 0.00000 0.04954 0.05000 2.62050 D24 -0.09403 0.00033 0.00000 0.06480 0.06511 -0.02892 D25 -1.87513 -0.00028 0.00000 0.05546 0.05560 -1.81953 D26 -1.88831 -0.00018 0.00000 0.04781 0.04834 -1.83997 D27 -1.85990 0.00005 0.00000 -0.00826 -0.00830 -1.86821 D28 1.75875 0.00059 0.00000 0.00700 0.00681 1.76556 D29 -0.02236 -0.00001 0.00000 -0.00234 -0.00270 -0.02506 D30 -0.03553 0.00008 0.00000 -0.00999 -0.00996 -0.04550 D31 -1.86976 -0.00002 0.00000 -0.00312 -0.00301 -1.87277 D32 1.74889 0.00052 0.00000 0.01214 0.01211 1.76100 D33 -0.03221 -0.00009 0.00000 0.00280 0.00260 -0.02962 D34 -0.04539 0.00001 0.00000 -0.00485 -0.00467 -0.05006 D35 -2.95284 -0.00017 0.00000 -0.00749 -0.00792 -2.96076 D36 -0.84315 -0.00019 0.00000 -0.00729 -0.00697 -0.85013 D37 -1.00842 -0.00018 0.00000 -0.00833 -0.00893 -1.01734 D38 1.10127 -0.00020 0.00000 -0.00813 -0.00799 1.09328 D39 -0.00514 0.00012 0.00000 0.02503 0.02503 0.01990 D40 3.12065 0.00059 0.00000 0.03930 0.03917 -3.12336 D41 1.53458 0.00022 0.00000 0.00908 0.00895 1.54353 D42 2.68778 -0.00022 0.00000 0.01228 0.01242 2.70020 D43 -0.46963 0.00024 0.00000 0.02656 0.02657 -0.44306 D44 -2.05569 -0.00012 0.00000 -0.00366 -0.00366 -2.05935 D45 -1.92755 -0.00055 0.00000 -0.00037 -0.00022 -1.92777 D46 1.19823 -0.00009 0.00000 0.01390 0.01392 1.21215 D47 -0.38784 -0.00046 0.00000 -0.01632 -0.01630 -0.40414 D48 -2.32853 -0.00048 0.00000 -0.00302 -0.00286 -2.33139 D49 0.79725 -0.00002 0.00000 0.01125 0.01128 0.80853 D50 -0.78882 -0.00039 0.00000 -0.01897 -0.01894 -0.80776 D51 1.04729 0.00004 0.00000 0.01452 0.01373 1.06102 D52 -1.06281 0.00013 0.00000 0.01074 0.01078 -1.05203 D53 2.98494 0.00007 0.00000 0.01722 0.01659 3.00152 D54 0.87484 0.00016 0.00000 0.01344 0.01363 0.88847 D55 -0.00204 -0.00009 0.00000 -0.01682 -0.01678 -0.01883 D56 -3.13124 -0.00045 0.00000 -0.02794 -0.02787 3.12408 D57 -1.60356 -0.00038 0.00000 -0.01067 -0.01053 -1.61408 D58 -0.06801 0.00007 0.00000 0.02400 0.02393 -0.04408 D59 1.83546 -0.00005 0.00000 0.02163 0.02144 1.85690 D60 -2.42534 0.00003 0.00000 0.02635 0.02612 -2.39922 D61 1.20666 -0.00009 0.00000 -0.01189 -0.01212 1.19454 D62 -1.78134 -0.00009 0.00000 0.01861 0.01842 -1.76292 D63 1.64557 0.00033 0.00000 -0.01366 -0.01365 1.63192 D64 -1.34243 0.00033 0.00000 0.01684 0.01689 -1.32554 D65 2.98029 -0.00001 0.00000 -0.04887 -0.04920 2.93109 D66 -0.00771 -0.00001 0.00000 -0.01836 -0.01866 -0.02637 D67 -0.63970 0.00055 0.00000 0.03784 0.03827 -0.60142 D68 2.65549 0.00055 0.00000 0.06834 0.06882 2.72430 D69 3.01591 0.00072 0.00000 0.01985 0.01980 3.03571 D70 0.99940 0.00072 0.00000 0.02151 0.02136 1.02076 D71 -1.16480 0.00079 0.00000 0.02189 0.02187 -1.14292 D72 2.90751 0.00051 0.00000 0.02569 0.02538 2.93289 D73 0.89100 0.00050 0.00000 0.02735 0.02694 0.91794 D74 -1.27320 0.00058 0.00000 0.02773 0.02745 -1.24574 D75 -1.46553 -0.00080 0.00000 -0.05397 -0.05422 -1.51974 D76 2.80115 -0.00081 0.00000 -0.05231 -0.05266 2.74849 D77 0.63695 -0.00073 0.00000 -0.05192 -0.05214 0.58481 D78 1.21773 -0.00033 0.00000 0.03074 0.03085 1.24858 D79 -0.79878 -0.00034 0.00000 0.03240 0.03241 -0.76637 D80 -2.96297 -0.00026 0.00000 0.03279 0.03292 -2.93005 D81 0.00497 0.00004 0.00000 -0.00331 -0.00340 0.00157 D82 -2.98533 -0.00013 0.00000 0.01373 0.01352 -2.97181 D83 2.99258 0.00001 0.00000 -0.03264 -0.03253 2.96005 D84 0.00228 -0.00016 0.00000 -0.01560 -0.01561 -0.01334 D85 -1.15862 -0.00026 0.00000 -0.04676 -0.04662 -1.20524 D86 -1.57744 -0.00080 0.00000 -0.06040 -0.06088 -1.63833 D87 -2.88570 -0.00079 0.00000 -0.06981 -0.06994 -2.95564 D88 0.61032 -0.00056 0.00000 -0.02070 -0.02056 0.58976 D89 1.83191 -0.00006 0.00000 -0.06470 -0.06453 1.76738 D90 1.41308 -0.00060 0.00000 -0.07834 -0.07879 1.33429 D91 0.10482 -0.00059 0.00000 -0.08774 -0.08785 0.01698 D92 -2.68234 -0.00036 0.00000 -0.03863 -0.03847 -2.72081 D93 1.16435 -0.00072 0.00000 -0.00107 -0.00113 1.16321 D94 -3.01480 -0.00068 0.00000 0.00238 0.00229 -3.01251 D95 -1.00401 -0.00066 0.00000 0.00058 0.00059 -1.00341 D96 1.24190 -0.00049 0.00000 0.00009 0.00001 1.24191 D97 -2.93725 -0.00045 0.00000 0.00353 0.00343 -2.93382 D98 -0.92646 -0.00042 0.00000 0.00174 0.00174 -0.92472 D99 -0.55981 0.00059 0.00000 0.00409 0.00415 -0.55566 D100 1.54422 0.00063 0.00000 0.00753 0.00757 1.55179 D101 -2.72817 0.00066 0.00000 0.00574 0.00587 -2.72229 D102 2.92148 0.00084 0.00000 0.04894 0.04888 2.97037 D103 -1.25766 0.00088 0.00000 0.05239 0.05230 -1.20536 D104 0.75313 0.00091 0.00000 0.05060 0.05060 0.80374 D105 -0.73114 0.00005 0.00000 -0.03177 -0.03182 -0.76295 D106 -2.75811 0.00011 0.00000 -0.02740 -0.02760 -2.78571 D107 1.46427 -0.00002 0.00000 -0.02809 -0.02816 1.43611 D108 -0.04973 0.00022 0.00000 0.03267 0.03219 -0.01754 D109 -2.14050 0.00019 0.00000 0.03026 0.02999 -2.11051 D110 2.11318 0.00017 0.00000 0.03153 0.03124 2.14442 D111 2.03514 0.00017 0.00000 0.03147 0.03119 2.06633 D112 -0.05563 0.00014 0.00000 0.02906 0.02899 -0.02664 D113 -2.08514 0.00012 0.00000 0.03032 0.03024 -2.05489 D114 -2.21683 0.00022 0.00000 0.03114 0.03086 -2.18597 D115 1.97559 0.00019 0.00000 0.02873 0.02866 2.00425 D116 -0.05391 0.00017 0.00000 0.02999 0.02991 -0.02401 D117 0.76515 -0.00044 0.00000 -0.04267 -0.04259 0.72256 D118 -1.43143 -0.00023 0.00000 -0.04306 -0.04306 -1.47449 D119 2.79208 -0.00033 0.00000 -0.04372 -0.04376 2.74832 Item Value Threshold Converged? Maximum Force 0.005575 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.178632 0.001800 NO RMS Displacement 0.026846 0.001200 NO Predicted change in Energy=-1.528598D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397740 1.128050 -0.268592 2 6 0 0.248010 0.707052 -1.113676 3 6 0 0.237233 -0.701126 -1.122484 4 6 0 1.391175 -1.151128 -0.297316 5 1 0 -0.113635 1.358792 -1.911676 6 1 0 -0.158739 -1.334249 -1.920546 7 8 0 2.059214 -0.019689 0.214084 8 8 0 1.863181 2.202185 0.077268 9 8 0 1.855793 -2.235795 0.014837 10 6 0 -1.400759 1.355481 0.153818 11 6 0 -2.349295 0.688926 -0.620057 12 6 0 -2.336964 -0.707524 -0.611739 13 6 0 -1.379645 -1.351153 0.170157 14 1 0 -1.238233 2.438426 0.031957 15 1 0 -2.968444 1.234431 -1.346958 16 1 0 -2.955718 -1.273226 -1.323561 17 1 0 -1.216612 -2.439712 0.074814 18 6 0 -0.963175 0.774210 1.451856 19 1 0 -1.685583 1.135689 2.237073 20 1 0 0.046389 1.175183 1.741029 21 6 0 -0.938254 -0.746599 1.457621 22 1 0 -1.627543 -1.122859 2.264644 23 1 0 0.087740 -1.120783 1.724491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487711 0.000000 3 C 2.328474 1.408246 0.000000 4 C 2.279369 2.329400 1.488283 0.000000 5 H 2.244375 1.091951 2.233650 3.342202 0.000000 6 H 3.348805 2.232351 1.092951 2.251809 2.693433 7 O 1.409904 2.360415 2.360166 1.409951 3.337714 8 O 1.220665 2.502509 3.537277 3.407025 2.928313 9 O 3.406699 3.538199 2.503686 1.220578 4.528924 10 C 2.839322 2.178403 2.922601 3.779088 2.433714 11 C 3.789015 2.643858 2.979062 4.181038 2.667429 12 C 4.175536 2.989157 2.624384 3.767581 3.301922 13 C 3.748709 2.921249 2.169736 2.817088 3.644258 14 H 2.959015 2.553244 3.656026 4.461739 2.491594 15 H 4.498639 3.267740 3.751418 5.079264 2.912783 16 H 5.082488 3.772191 3.250025 4.468060 3.918014 17 H 4.436405 3.668753 2.563176 2.932487 4.426210 18 C 2.942628 2.837857 3.200753 3.508488 3.518068 19 H 3.973072 3.892304 4.284593 4.595553 4.442175 20 H 2.422179 2.899852 3.428800 3.372689 3.660817 21 C 3.457020 3.183063 2.835627 2.944433 4.057688 22 H 4.542710 4.275432 3.889459 3.959432 5.088434 23 H 3.278068 3.379623 2.881619 2.405736 4.405741 6 7 8 9 10 6 H 0.000000 7 O 3.347242 0.000000 8 O 4.537157 2.234698 0.000000 9 O 2.935444 2.234324 4.438425 0.000000 10 C 3.616662 3.723726 3.372843 4.849917 0.000000 11 C 3.253160 4.542343 4.530030 5.161381 1.393879 12 C 2.617332 4.525647 5.155809 4.506375 2.391349 13 C 2.421144 3.687883 4.811524 3.357793 2.706766 14 H 4.382996 4.116875 3.110729 5.605500 1.101833 15 H 3.849878 5.411748 5.129286 6.096738 2.173619 16 H 2.860630 5.393074 6.104310 5.086106 3.392734 17 H 2.514479 4.075162 5.570668 3.079748 3.800479 18 C 4.057808 3.361129 3.452085 4.367119 1.488038 19 H 5.071257 4.410316 4.289044 5.370901 2.114092 20 H 4.443699 2.794772 2.669002 4.229474 2.155454 21 C 3.516389 3.325598 4.295200 3.479371 2.516456 22 H 4.440483 4.360500 5.293930 4.293470 3.263309 23 H 3.659592 2.716698 4.111892 2.700403 3.288543 11 12 13 14 15 11 C 0.000000 12 C 1.396530 0.000000 13 C 2.393029 1.393585 0.000000 14 H 2.172633 3.393901 3.794735 0.000000 15 H 1.099684 2.170370 3.392811 2.518857 0.000000 16 H 2.170877 1.099802 2.172848 4.308544 2.507799 17 H 3.399147 2.174171 1.104822 4.878375 4.311576 18 C 2.494279 2.888124 2.516618 2.204855 3.473653 19 H 2.967037 3.455064 3.248096 2.599958 3.807987 20 H 3.398600 3.841937 3.299029 2.483337 4.316062 21 C 2.892839 2.498033 1.489253 3.502413 3.988962 22 H 3.482097 2.991548 2.121426 4.221280 4.516470 23 H 3.835504 3.392335 2.149940 4.158226 4.931642 16 17 18 19 20 16 H 0.000000 17 H 2.518061 0.000000 18 C 3.983109 3.505677 0.000000 19 H 4.482659 4.204616 1.126547 0.000000 20 H 4.939541 4.175993 1.124108 1.802039 0.000000 21 C 3.475984 2.203695 1.521024 2.170036 2.177864 22 H 3.829082 2.588112 2.168152 2.259462 2.890886 23 H 4.310045 2.482406 2.183975 2.915318 2.296398 21 22 23 21 C 0.000000 22 H 1.126045 0.000000 23 H 1.124231 1.798323 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410747 1.148322 -0.244228 2 6 0 0.287904 0.697541 -1.109853 3 6 0 0.297035 -0.710609 -1.096174 4 6 0 1.436751 -1.130885 -0.236288 5 1 0 -0.063307 1.331322 -1.926755 6 1 0 -0.070524 -1.361893 -1.893213 7 8 0 2.076272 0.017979 0.272715 8 8 0 1.852577 2.234367 0.095350 9 8 0 1.908761 -2.203693 0.104444 10 6 0 -1.400101 1.342167 0.106919 11 6 0 -2.320128 0.649903 -0.678715 12 6 0 -2.288479 -0.745921 -0.647550 13 6 0 -1.341549 -1.363288 0.167474 14 1 0 -1.249819 2.425275 -0.028466 15 1 0 -2.928986 1.174896 -1.429035 16 1 0 -2.881771 -1.331637 -1.364840 17 1 0 -1.161042 -2.450763 0.093679 18 6 0 -0.986125 0.787835 1.424339 19 1 0 -1.732395 1.151265 2.185986 20 1 0 0.010404 1.207795 1.731234 21 6 0 -0.940090 -0.732178 1.455264 22 1 0 -1.643470 -1.105499 2.251421 23 1 0 0.084243 -1.087315 1.752780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195208 0.8822173 0.6767000 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6825080357 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503397873244E-01 A.U. after 19 cycles Convg = 0.4364D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000350373 0.000382935 0.000597787 2 6 0.000714856 -0.000128885 -0.000373996 3 6 0.001061257 -0.000512139 -0.001274897 4 6 -0.000062840 -0.000086588 0.000564424 5 1 -0.001052375 0.000197268 0.000101592 6 1 0.000614014 -0.000086133 0.000092627 7 8 -0.000152129 -0.000040010 -0.000315359 8 8 0.000188983 -0.000277472 -0.000157375 9 8 -0.000035063 0.000180524 -0.000222002 10 6 -0.000526818 0.001008179 -0.001393475 11 6 0.001621146 0.001711380 -0.000481307 12 6 -0.000572805 -0.001678909 0.000841537 13 6 -0.001307528 -0.002719393 0.000329720 14 1 -0.000570541 0.000425915 0.000280426 15 1 -0.000196068 0.000086550 0.000474397 16 1 0.000133418 0.000015835 0.000138945 17 1 -0.000269641 0.001513042 -0.000292869 18 6 0.000298444 0.000080324 0.000952658 19 1 0.000259863 -0.000056963 0.000183511 20 1 -0.000140018 0.000217999 -0.000116547 21 6 -0.000216682 -0.000670983 -0.000027995 22 1 -0.000286117 -0.000193452 -0.000234826 23 1 0.000146270 0.000630975 0.000333024 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719393 RMS 0.000705652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001894190 RMS 0.000260615 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04165 0.00037 0.00320 0.00506 0.00607 Eigenvalues --- 0.00759 0.00955 0.00978 0.01257 0.01296 Eigenvalues --- 0.01350 0.01652 0.01745 0.01828 0.01945 Eigenvalues --- 0.02074 0.02146 0.02321 0.02435 0.02799 Eigenvalues --- 0.03119 0.03159 0.03486 0.03680 0.03762 Eigenvalues --- 0.04821 0.05164 0.05198 0.05807 0.05951 Eigenvalues --- 0.06287 0.07520 0.08120 0.09950 0.10464 Eigenvalues --- 0.10618 0.11235 0.11785 0.14854 0.18862 Eigenvalues --- 0.23634 0.25255 0.25502 0.26958 0.27748 Eigenvalues --- 0.27909 0.28779 0.28933 0.31051 0.31518 Eigenvalues --- 0.33046 0.34822 0.34889 0.35951 0.36693 Eigenvalues --- 0.38032 0.38807 0.41449 0.48985 0.55890 Eigenvalues --- 0.67300 1.17444 1.18319 Eigenvectors required to have negative eigenvalues: R7 R11 R8 R12 R16 1 -0.41367 -0.39119 -0.22712 -0.22440 -0.19581 R17 D20 D23 D68 D92 1 -0.17437 0.15426 -0.15000 -0.14317 0.13854 RFO step: Lambda0=1.620958418D-05 Lambda=-2.39159127D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02775092 RMS(Int)= 0.00056019 Iteration 2 RMS(Cart)= 0.00054405 RMS(Int)= 0.00027261 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00027261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81137 0.00046 0.00000 0.00113 0.00095 2.81232 R2 2.66433 -0.00013 0.00000 -0.00036 -0.00034 2.66399 R3 2.30672 -0.00022 0.00000 -0.00035 -0.00035 2.30637 R4 4.57725 0.00017 0.00000 0.00464 0.00481 4.58206 R5 2.66120 0.00089 0.00000 0.00242 0.00217 2.66337 R6 2.06349 0.00047 0.00000 -0.00013 0.00022 2.06371 R7 4.11659 0.00012 0.00000 -0.02874 -0.02935 4.08723 R8 4.82493 0.00043 0.00000 -0.00195 -0.00213 4.82280 R9 2.81245 0.00004 0.00000 -0.00030 -0.00045 2.81200 R10 2.06538 -0.00027 0.00000 -0.00069 -0.00031 2.06507 R11 4.10021 0.00082 0.00000 0.01973 0.01917 4.11938 R12 4.84370 0.00004 0.00000 0.00825 0.00820 4.85190 R13 2.66442 -0.00007 0.00000 -0.00034 -0.00028 2.66414 R14 2.30656 -0.00023 0.00000 -0.00002 -0.00002 2.30654 R15 4.54618 0.00021 0.00000 0.01016 0.01022 4.55640 R16 4.59905 -0.00010 0.00000 -0.02893 -0.02883 4.57023 R17 4.57530 0.00043 0.00000 0.00699 0.00701 4.58231 R18 2.63405 -0.00077 0.00000 -0.00128 -0.00133 2.63272 R19 2.08216 0.00000 0.00000 0.00187 0.00233 2.08450 R20 2.81198 0.00091 0.00000 0.00323 0.00346 2.81544 R21 2.63906 0.00189 0.00000 0.00089 0.00082 2.63988 R22 2.07810 -0.00016 0.00000 -0.00024 -0.00024 2.07787 R23 2.63349 -0.00029 0.00000 0.00176 0.00174 2.63524 R24 2.07832 -0.00017 0.00000 -0.00043 -0.00043 2.07790 R25 2.08781 -0.00138 0.00000 -0.00614 -0.00573 2.08208 R26 2.81428 0.00031 0.00000 0.00026 0.00044 2.81472 R27 2.12886 -0.00006 0.00000 -0.00075 -0.00075 2.12811 R28 2.12426 -0.00001 0.00000 -0.00036 -0.00019 2.12407 R29 2.87432 0.00084 0.00000 0.00126 0.00154 2.87586 R30 2.12792 0.00007 0.00000 0.00036 0.00036 2.12828 R31 2.12449 0.00005 0.00000 -0.00039 -0.00021 2.12428 A1 1.90359 -0.00013 0.00000 0.00014 -0.00019 1.90339 A2 2.35271 0.00019 0.00000 0.00037 0.00026 2.35297 A3 1.61645 0.00003 0.00000 -0.00638 -0.00693 1.60952 A4 2.02689 -0.00006 0.00000 -0.00052 -0.00007 2.02682 A5 1.56435 -0.00001 0.00000 -0.05695 -0.05691 1.50744 A6 1.53132 0.00005 0.00000 0.04891 0.04914 1.58046 A7 1.86757 -0.00012 0.00000 -0.00079 -0.00074 1.86683 A8 2.09691 0.00024 0.00000 0.00778 0.00749 2.10440 A9 1.74180 -0.00003 0.00000 -0.00999 -0.01010 1.73171 A10 1.57388 0.00006 0.00000 -0.02527 -0.02513 1.54876 A11 2.20151 -0.00008 0.00000 -0.00353 -0.00317 2.19834 A12 1.87077 0.00022 0.00000 0.00499 0.00452 1.87529 A13 2.31370 0.00016 0.00000 0.00507 0.00414 2.31784 A14 1.29781 -0.00017 0.00000 0.01502 0.01525 1.31305 A15 1.86810 -0.00013 0.00000 0.00010 0.00006 1.86816 A16 2.19764 0.00036 0.00000 0.00434 0.00466 2.20230 A17 1.87711 0.00000 0.00000 -0.00181 -0.00226 1.87485 A18 2.31812 -0.00031 0.00000 -0.00286 -0.00384 2.31429 A19 2.10668 -0.00016 0.00000 -0.00647 -0.00662 2.10006 A20 1.72834 -0.00004 0.00000 0.01221 0.01222 1.74055 A21 1.54650 0.00022 0.00000 0.02863 0.02880 1.57530 A22 1.31053 -0.00011 0.00000 -0.02180 -0.02153 1.28901 A23 1.90268 0.00005 0.00000 0.00035 0.00010 1.90278 A24 2.35411 -0.00003 0.00000 -0.00019 -0.00020 2.35391 A25 1.61287 0.00008 0.00000 0.00473 0.00421 1.61708 A26 2.02639 -0.00002 0.00000 -0.00014 0.00008 2.02647 A27 1.51253 0.00002 0.00000 0.05059 0.05058 1.56310 A28 1.57332 -0.00002 0.00000 -0.03456 -0.03430 1.53902 A29 1.88261 0.00033 0.00000 0.00050 0.00065 1.88326 A30 1.62049 0.00003 0.00000 -0.00707 -0.00708 1.61341 A31 1.74031 -0.00011 0.00000 0.01050 0.01019 1.75051 A32 1.45992 0.00001 0.00000 -0.02730 -0.02719 1.43273 A33 1.39670 0.00010 0.00000 0.02711 0.02725 1.42396 A34 2.19610 0.00004 0.00000 0.01832 0.01753 2.21363 A35 2.10479 0.00005 0.00000 0.00014 -0.00018 2.10461 A36 2.09165 -0.00026 0.00000 -0.00090 -0.00073 2.09092 A37 2.02309 0.00018 0.00000 -0.00525 -0.00517 2.01793 A38 2.05879 0.00032 0.00000 0.00093 0.00087 2.05966 A39 2.10937 -0.00028 0.00000 -0.00008 -0.00006 2.10931 A40 2.10010 0.00000 0.00000 0.00040 0.00038 2.10048 A41 2.06148 -0.00004 0.00000 0.00219 0.00218 2.06366 A42 2.10078 0.00006 0.00000 -0.00112 -0.00117 2.09961 A43 2.10837 -0.00005 0.00000 -0.00184 -0.00182 2.10655 A44 1.61009 0.00003 0.00000 0.00568 0.00562 1.61571 A45 1.74422 -0.00019 0.00000 -0.00797 -0.00826 1.73596 A46 1.42901 0.00030 0.00000 0.02612 0.02625 1.45526 A47 1.42826 -0.00010 0.00000 -0.02081 -0.02063 1.40763 A48 2.20710 -0.00032 0.00000 -0.01221 -0.01292 2.19418 A49 2.10366 0.00003 0.00000 -0.00069 -0.00099 2.10267 A50 2.09573 -0.00032 0.00000 -0.00626 -0.00609 2.08964 A51 2.01622 0.00033 0.00000 0.00897 0.00919 2.02540 A52 1.86931 0.00012 0.00000 0.00305 0.00310 1.87241 A53 1.92748 -0.00005 0.00000 -0.00455 -0.00462 1.92286 A54 1.98089 -0.00008 0.00000 0.00167 0.00149 1.98239 A55 1.85684 -0.00005 0.00000 -0.00159 -0.00152 1.85532 A56 1.90572 -0.00004 0.00000 -0.00047 -0.00031 1.90541 A57 1.91874 0.00010 0.00000 0.00175 0.00172 1.92045 A58 1.85530 0.00007 0.00000 0.00901 0.00829 1.86360 A59 1.97986 0.00036 0.00000 0.00074 0.00051 1.98038 A60 1.87812 -0.00028 0.00000 -0.00472 -0.00458 1.87354 A61 1.91834 0.00011 0.00000 0.00763 0.00750 1.92584 A62 1.90369 0.00008 0.00000 0.00158 0.00174 1.90543 A63 1.92692 -0.00043 0.00000 -0.00746 -0.00737 1.91955 A64 1.85178 0.00016 0.00000 0.00238 0.00238 1.85417 A65 1.87461 0.00003 0.00000 -0.01206 -0.01257 1.86204 D1 0.00160 -0.00006 0.00000 -0.02654 -0.02646 -0.02486 D2 -2.66809 -0.00010 0.00000 -0.03155 -0.03190 -2.69999 D3 1.94752 0.00013 0.00000 -0.02531 -0.02574 1.92178 D4 2.35948 0.00011 0.00000 -0.03227 -0.03278 2.32670 D5 -3.13864 -0.00016 0.00000 -0.02664 -0.02628 3.11827 D6 0.47486 -0.00020 0.00000 -0.03165 -0.03172 0.44314 D7 -1.19272 0.00003 0.00000 -0.02541 -0.02556 -1.21827 D8 -0.78076 0.00001 0.00000 -0.03238 -0.03259 -0.81335 D9 -1.57816 -0.00005 0.00000 0.03599 0.03619 -1.54197 D10 2.03534 -0.00009 0.00000 0.03098 0.03074 2.06608 D11 0.36776 0.00014 0.00000 0.03722 0.03690 0.40467 D12 0.77972 0.00012 0.00000 0.03025 0.02987 0.80959 D13 0.01089 -0.00003 0.00000 0.01394 0.01385 0.02474 D14 -3.13178 0.00004 0.00000 0.01402 0.01371 -3.11807 D15 1.62776 -0.00001 0.00000 -0.01250 -0.01310 1.61466 D16 0.10065 0.00000 0.00000 -0.05794 -0.05800 0.04265 D17 -1.80299 0.00012 0.00000 -0.05540 -0.05611 -1.85909 D18 2.45263 0.00018 0.00000 -0.05627 -0.05569 2.39694 D19 -0.01272 0.00012 0.00000 0.02751 0.02749 0.01477 D20 -2.66214 0.00007 0.00000 0.03380 0.03361 -2.62853 D21 1.83043 0.00003 0.00000 0.04055 0.04033 1.87077 D22 1.80999 0.00014 0.00000 0.06817 0.06789 1.87788 D23 2.62050 0.00028 0.00000 0.03693 0.03709 2.65759 D24 -0.02892 0.00022 0.00000 0.04323 0.04321 0.01429 D25 -1.81953 0.00018 0.00000 0.04998 0.04994 -1.76960 D26 -1.83997 0.00029 0.00000 0.07760 0.07750 -1.76248 D27 -1.86821 0.00011 0.00000 0.03702 0.03730 -1.83091 D28 1.76556 0.00006 0.00000 0.04331 0.04342 1.80898 D29 -0.02506 0.00001 0.00000 0.05006 0.05015 0.02509 D30 -0.04550 0.00013 0.00000 0.07768 0.07770 0.03221 D31 -1.87277 0.00006 0.00000 0.06278 0.06298 -1.80979 D32 1.76100 0.00001 0.00000 0.06907 0.06910 1.83010 D33 -0.02962 -0.00004 0.00000 0.07582 0.07583 0.04621 D34 -0.05006 0.00008 0.00000 0.10344 0.10339 0.05333 D35 -2.96076 0.00024 0.00000 -0.04033 -0.04023 -3.00098 D36 -0.85013 -0.00004 0.00000 -0.04119 -0.04100 -0.89113 D37 -1.01734 0.00017 0.00000 -0.04365 -0.04371 -1.06105 D38 1.09328 -0.00012 0.00000 -0.04452 -0.04449 1.04880 D39 0.01990 -0.00015 0.00000 -0.01996 -0.02000 -0.00011 D40 -3.12336 -0.00006 0.00000 -0.00896 -0.00929 -3.13266 D41 1.54353 -0.00011 0.00000 0.03520 0.03498 1.57851 D42 2.70020 0.00007 0.00000 -0.02232 -0.02202 2.67819 D43 -0.44306 0.00017 0.00000 -0.01132 -0.01131 -0.45437 D44 -2.05935 0.00012 0.00000 0.03284 0.03297 -2.02638 D45 -1.92777 -0.00010 0.00000 -0.02282 -0.02239 -1.95016 D46 1.21215 -0.00001 0.00000 -0.01182 -0.01168 1.20047 D47 -0.40414 -0.00005 0.00000 0.03234 0.03259 -0.37155 D48 -2.33139 0.00013 0.00000 -0.02856 -0.02804 -2.35943 D49 0.80853 0.00022 0.00000 -0.01756 -0.01733 0.79120 D50 -0.80776 0.00017 0.00000 0.02660 0.02694 -0.78082 D51 1.06102 -0.00021 0.00000 -0.04709 -0.04698 1.01404 D52 -1.05203 0.00013 0.00000 -0.04075 -0.04074 -1.09278 D53 3.00152 -0.00037 0.00000 -0.04261 -0.04268 2.95885 D54 0.88847 -0.00003 0.00000 -0.03628 -0.03644 0.85203 D55 -0.01883 0.00011 0.00000 0.00325 0.00333 -0.01549 D56 3.12408 0.00004 0.00000 -0.00543 -0.00512 3.11896 D57 -1.61408 0.00002 0.00000 -0.01911 -0.01851 -1.63259 D58 -0.04408 0.00009 0.00000 -0.05215 -0.05200 -0.09608 D59 1.85690 0.00014 0.00000 -0.05078 -0.05019 1.80670 D60 -2.39922 0.00012 0.00000 -0.05003 -0.05025 -2.44948 D61 1.19454 -0.00003 0.00000 0.01061 0.01027 1.20481 D62 -1.76292 -0.00027 0.00000 0.00294 0.00285 -1.76007 D63 1.63192 0.00010 0.00000 0.00685 0.00625 1.63817 D64 -1.32554 -0.00014 0.00000 -0.00082 -0.00117 -1.32671 D65 2.93109 0.00021 0.00000 0.02161 0.02136 2.95245 D66 -0.02637 -0.00003 0.00000 0.01394 0.01394 -0.01243 D67 -0.60142 0.00013 0.00000 0.00276 0.00275 -0.59867 D68 2.72430 -0.00011 0.00000 -0.00491 -0.00466 2.71964 D69 3.03571 0.00003 0.00000 -0.01475 -0.01479 3.02092 D70 1.02076 0.00005 0.00000 -0.01221 -0.01233 1.00843 D71 -1.14292 0.00001 0.00000 -0.01223 -0.01212 -1.15504 D72 2.93289 0.00013 0.00000 0.00937 0.00969 2.94258 D73 0.91794 0.00015 0.00000 0.01191 0.01215 0.93009 D74 -1.24574 0.00011 0.00000 0.01189 0.01236 -1.23338 D75 -1.51974 -0.00007 0.00000 -0.01697 -0.01717 -1.53691 D76 2.74849 -0.00005 0.00000 -0.01443 -0.01471 2.73379 D77 0.58481 -0.00009 0.00000 -0.01445 -0.01450 0.57031 D78 1.24858 -0.00017 0.00000 -0.03385 -0.03386 1.21472 D79 -0.76637 -0.00015 0.00000 -0.03131 -0.03139 -0.79776 D80 -2.93005 -0.00019 0.00000 -0.03133 -0.03118 -2.96123 D81 0.00157 -0.00014 0.00000 0.00166 0.00169 0.00326 D82 -2.97181 0.00006 0.00000 0.00691 0.00717 -2.96464 D83 2.96005 0.00007 0.00000 0.00923 0.00902 2.96906 D84 -0.01334 0.00026 0.00000 0.01448 0.01451 0.00117 D85 -1.20524 0.00034 0.00000 0.01251 0.01284 -1.19240 D86 -1.63833 0.00035 0.00000 0.00546 0.00611 -1.63221 D87 -2.95564 0.00028 0.00000 0.01333 0.01361 -2.94203 D88 0.58976 0.00008 0.00000 0.00554 0.00552 0.59528 D89 1.76738 0.00015 0.00000 0.00730 0.00739 1.77478 D90 1.33429 0.00017 0.00000 0.00026 0.00067 1.33496 D91 0.01698 0.00010 0.00000 0.00813 0.00817 0.02515 D92 -2.72081 -0.00011 0.00000 0.00034 0.00008 -2.72073 D93 1.16321 -0.00018 0.00000 -0.01639 -0.01653 1.14669 D94 -3.01251 -0.00005 0.00000 -0.01721 -0.01719 -3.02971 D95 -1.00341 0.00004 0.00000 -0.01301 -0.01300 -1.01641 D96 1.24191 -0.00010 0.00000 0.00661 0.00631 1.24822 D97 -2.93382 0.00004 0.00000 0.00579 0.00565 -2.92817 D98 -0.92472 0.00013 0.00000 0.00999 0.00985 -0.91487 D99 -0.55566 -0.00001 0.00000 -0.01660 -0.01658 -0.57225 D100 1.55179 0.00012 0.00000 -0.01742 -0.01725 1.53455 D101 -2.72229 0.00021 0.00000 -0.01322 -0.01305 -2.73534 D102 2.97037 -0.00016 0.00000 -0.02209 -0.02225 2.94811 D103 -1.20536 -0.00002 0.00000 -0.02290 -0.02292 -1.22828 D104 0.80374 0.00007 0.00000 -0.01870 -0.01872 0.78502 D105 -0.76295 0.00001 0.00000 0.04380 0.04385 -0.71910 D106 -2.78571 -0.00008 0.00000 0.04340 0.04337 -2.74234 D107 1.43611 -0.00006 0.00000 0.04395 0.04369 1.47980 D108 -0.01754 0.00002 0.00000 0.02053 0.02061 0.00306 D109 -2.11051 0.00009 0.00000 0.02492 0.02487 -2.08564 D110 2.14442 0.00009 0.00000 0.02537 0.02516 2.16958 D111 2.06633 0.00009 0.00000 0.02513 0.02529 2.09162 D112 -0.02664 0.00016 0.00000 0.02953 0.02955 0.00291 D113 -2.05489 0.00016 0.00000 0.02997 0.02984 -2.02505 D114 -2.18597 0.00007 0.00000 0.02393 0.02426 -2.16171 D115 2.00425 0.00013 0.00000 0.02833 0.02852 2.03277 D116 -0.02401 0.00014 0.00000 0.02877 0.02881 0.00481 D117 0.72256 0.00005 0.00000 0.03853 0.03850 0.76106 D118 -1.47449 -0.00018 0.00000 0.03742 0.03774 -1.43675 D119 2.74832 -0.00014 0.00000 0.03809 0.03818 2.78651 Item Value Threshold Converged? Maximum Force 0.001894 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.148808 0.001800 NO RMS Displacement 0.027736 0.001200 NO Predicted change in Energy=-1.292725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390983 1.155613 -0.303903 2 6 0 0.235471 0.701632 -1.124561 3 6 0 0.248635 -0.707616 -1.109119 4 6 0 1.399358 -1.123630 -0.262335 5 1 0 -0.157656 1.330462 -1.926205 6 1 0 -0.120249 -1.364934 -1.900347 7 8 0 2.057600 0.027582 0.216175 8 8 0 1.857179 2.242243 -0.001478 9 8 0 1.873286 -2.194905 0.080513 10 6 0 -1.378539 1.349172 0.161388 11 6 0 -2.336752 0.701497 -0.615323 12 6 0 -2.345041 -0.695442 -0.616974 13 6 0 -1.398281 -1.361802 0.160368 14 1 0 -1.214825 2.435341 0.060427 15 1 0 -2.953651 1.261582 -1.332799 16 1 0 -2.968014 -1.245649 -1.336866 17 1 0 -1.245334 -2.446941 0.046274 18 6 0 -0.945328 0.749890 1.454792 19 1 0 -1.648426 1.126140 2.249964 20 1 0 0.076500 1.126246 1.733389 21 6 0 -0.958484 -0.771893 1.455421 22 1 0 -1.670339 -1.135310 2.248895 23 1 0 0.055783 -1.164696 1.739348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488215 0.000000 3 C 2.329153 1.409394 0.000000 4 C 2.279638 2.330160 1.488044 0.000000 5 H 2.249604 1.092067 2.233039 3.348929 0.000000 6 H 3.344490 2.235862 1.092788 2.247335 2.695779 7 O 1.409722 2.360523 2.359931 1.409803 3.345841 8 O 1.220477 2.502945 3.537789 3.406868 2.931806 9 O 3.406812 3.539006 2.503347 1.220566 4.536502 10 C 2.814998 2.162869 2.914148 3.743128 2.418461 11 C 3.768183 2.622147 2.985575 4.173033 2.619631 12 C 4.181183 2.978003 2.639982 3.785450 3.256228 13 C 3.785884 2.928813 2.179882 2.839399 3.625082 14 H 2.925863 2.552118 3.658925 4.427687 2.507005 15 H 4.466060 3.244597 3.765953 5.077777 2.859101 16 H 5.082708 3.754902 3.269277 4.499271 3.857690 17 H 4.477856 3.671124 2.567514 2.973346 4.398010 18 C 2.952282 2.837195 3.181746 3.457768 3.519749 19 H 3.970026 3.888019 4.271409 4.545558 4.438978 20 H 2.424724 2.893690 3.387112 3.285546 3.672760 21 C 3.511480 3.202048 2.835159 2.938336 4.061602 22 H 4.597478 4.287968 3.891226 3.966038 5.079340 23 H 3.367710 3.423075 2.891346 2.411145 4.439330 6 7 8 9 10 6 H 0.000000 7 O 3.340926 0.000000 8 O 4.530745 2.234338 0.000000 9 O 2.930330 2.234238 4.437934 0.000000 10 C 3.633238 3.681937 3.360651 4.810550 0.000000 11 C 3.291552 4.522818 4.509962 5.157300 1.393174 12 C 2.654235 4.538738 5.164056 4.530911 2.391740 13 C 2.424855 3.725133 4.859357 3.376920 2.711046 14 H 4.414162 4.065751 3.078690 5.565610 1.103068 15 H 3.904980 5.388387 5.087062 6.102792 2.172842 16 H 2.905427 5.412009 6.101732 5.133053 3.391798 17 H 2.495173 4.130557 5.622839 3.128974 3.800194 18 C 4.050950 3.327684 3.493120 4.301749 1.489867 19 H 5.076008 4.367809 4.313229 5.304555 2.117718 20 H 4.410071 2.726492 2.725074 4.121950 2.153607 21 C 3.509346 3.357328 4.374417 3.454598 2.519898 22 H 4.435281 4.402477 5.377307 4.287411 3.258141 23 H 3.649447 2.783677 4.228798 2.667655 3.296478 11 12 13 14 15 11 C 0.000000 12 C 1.396965 0.000000 13 C 2.395752 1.394507 0.000000 14 H 2.172918 3.396772 3.802886 0.000000 15 H 1.099559 2.170888 3.395713 2.518393 0.000000 16 H 2.170368 1.099576 2.172386 4.309964 2.507276 17 H 3.397289 2.171867 1.101789 4.882399 4.309679 18 C 2.494750 2.887974 2.517924 2.204002 3.473593 19 H 2.977244 3.467386 3.258656 2.587680 3.815514 20 H 3.394207 3.834920 3.292378 2.485972 4.312962 21 C 2.891104 2.494635 1.489488 3.506861 3.986211 22 H 3.467234 2.976896 2.118315 4.212652 4.496722 23 H 3.840752 3.396529 2.155535 4.170550 4.937773 16 17 18 19 20 16 H 0.000000 17 H 2.514718 0.000000 18 C 3.983314 3.506232 0.000000 19 H 4.498005 4.217303 1.126147 0.000000 20 H 4.931675 4.166685 1.124008 1.800616 0.000000 21 C 3.472682 2.207660 1.521841 2.170219 2.179768 22 H 3.814946 2.598566 2.170304 2.261557 2.903761 23 H 4.314278 2.490695 2.179182 2.900514 2.291043 21 22 23 21 C 0.000000 22 H 1.126238 0.000000 23 H 1.124119 1.799999 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442034 -1.128199 -0.232796 2 6 0 -0.299196 -0.715960 -1.092310 3 6 0 -0.284687 0.693260 -1.109032 4 6 0 -1.405238 1.151117 -0.243581 5 1 0 0.061176 -1.370420 -1.888818 6 1 0 0.076609 1.325084 -1.924170 7 8 0 -2.073255 0.024336 0.277633 8 8 0 -1.921331 -2.198224 0.106148 9 8 0 -1.849473 2.239083 0.086216 10 6 0 1.334160 -1.366365 0.167501 11 6 0 2.284666 -0.755598 -0.647628 12 6 0 2.319943 0.640506 -0.681685 13 6 0 1.406330 1.342964 0.103500 14 1 0 1.146942 -2.451057 0.095725 15 1 0 2.872166 -1.343905 -1.367190 16 1 0 2.934940 1.161812 -1.429406 17 1 0 1.271560 2.428087 -0.031721 18 6 0 0.945659 -0.729549 1.457166 19 1 0 1.661336 -1.101704 2.242987 20 1 0 -0.075847 -1.079088 1.769804 21 6 0 0.988274 0.791297 1.422388 22 1 0 1.726977 1.158260 2.189244 23 1 0 -0.010653 1.210537 1.722435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192831 0.8818361 0.6762286 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6313100772 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503717313244E-01 A.U. after 19 cycles Convg = 0.4644D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000277523 0.000062999 0.000935932 2 6 0.001234846 -0.000893914 -0.000519811 3 6 -0.000072348 -0.000514557 -0.000066270 4 6 0.000413130 0.000121727 -0.000806766 5 1 0.000301672 0.000301459 -0.000510643 6 1 -0.000190765 0.000274775 0.000244316 7 8 0.000057983 0.000157828 -0.000167697 8 8 0.000066224 -0.000017492 -0.000064526 9 8 -0.000086946 0.000066932 0.000174013 10 6 -0.000233947 0.001759876 0.001185197 11 6 -0.000448165 -0.000335249 -0.000301453 12 6 0.000680842 -0.001452515 0.000161625 13 6 -0.000882831 0.001143201 -0.000544480 14 1 -0.000213482 -0.000319514 -0.000154062 15 1 -0.000132762 0.000055822 0.000212413 16 1 -0.000138190 -0.000044978 0.000146643 17 1 0.000004952 -0.000140914 0.000180645 18 6 0.000001675 0.000138033 0.000011964 19 1 0.000008460 -0.000031197 0.000027735 20 1 0.000088663 -0.000064739 -0.000012230 21 6 -0.000051442 -0.000152729 -0.000004284 22 1 -0.000037280 0.000001407 -0.000056312 23 1 -0.000092767 -0.000116262 -0.000071950 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759876 RMS 0.000477767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001038411 RMS 0.000154895 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04177 0.00056 0.00329 0.00472 0.00601 Eigenvalues --- 0.00763 0.00955 0.00979 0.01273 0.01297 Eigenvalues --- 0.01348 0.01654 0.01756 0.01828 0.01969 Eigenvalues --- 0.02079 0.02147 0.02337 0.02435 0.02799 Eigenvalues --- 0.03119 0.03160 0.03518 0.03689 0.03764 Eigenvalues --- 0.04822 0.05172 0.05195 0.05808 0.05958 Eigenvalues --- 0.06297 0.07520 0.08120 0.09949 0.10468 Eigenvalues --- 0.10622 0.11238 0.11782 0.14864 0.18861 Eigenvalues --- 0.23632 0.25254 0.25502 0.26957 0.27749 Eigenvalues --- 0.27908 0.28785 0.28930 0.31048 0.31521 Eigenvalues --- 0.33047 0.34823 0.34892 0.35956 0.36692 Eigenvalues --- 0.38032 0.38807 0.41477 0.48983 0.55889 Eigenvalues --- 0.67301 1.17444 1.18319 Eigenvectors required to have negative eigenvalues: R7 R11 R8 R12 R16 1 -0.41570 -0.38669 -0.23066 -0.22211 -0.19463 R17 D23 D20 D68 D92 1 -0.16985 -0.15449 0.15136 -0.14453 0.13901 RFO step: Lambda0=7.674989058D-06 Lambda=-9.79706102D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01224378 RMS(Int)= 0.00011152 Iteration 2 RMS(Cart)= 0.00010599 RMS(Int)= 0.00005453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81232 0.00022 0.00000 0.00020 0.00016 2.81248 R2 2.66399 -0.00019 0.00000 -0.00030 -0.00027 2.66372 R3 2.30637 -0.00001 0.00000 0.00009 0.00009 2.30646 R4 4.58206 0.00001 0.00000 -0.01162 -0.01160 4.57046 R5 2.66337 0.00008 0.00000 0.00169 0.00162 2.66499 R6 2.06371 0.00025 0.00000 0.00086 0.00093 2.06464 R7 4.08723 0.00051 0.00000 0.01258 0.01245 4.09968 R8 4.82280 0.00025 0.00000 0.00904 0.00902 4.83183 R9 2.81200 -0.00015 0.00000 0.00009 0.00005 2.81205 R10 2.06507 -0.00019 0.00000 -0.00068 -0.00060 2.06447 R11 4.11938 0.00023 0.00000 -0.01376 -0.01387 4.10552 R12 4.85190 0.00013 0.00000 -0.00936 -0.00937 4.84253 R13 2.66414 0.00009 0.00000 -0.00025 -0.00022 2.66392 R14 2.30654 -0.00004 0.00000 -0.00004 -0.00004 2.30650 R15 4.55640 0.00004 0.00000 0.00748 0.00751 4.56391 R16 4.57023 0.00052 0.00000 0.01082 0.01082 4.58105 R17 4.58231 -0.00001 0.00000 -0.00385 -0.00385 4.57846 R18 2.63272 0.00088 0.00000 0.00284 0.00283 2.63554 R19 2.08450 -0.00044 0.00000 -0.00179 -0.00169 2.08281 R20 2.81544 -0.00002 0.00000 -0.00013 -0.00009 2.81535 R21 2.63988 0.00055 0.00000 -0.00071 -0.00072 2.63916 R22 2.07787 -0.00004 0.00000 -0.00009 -0.00009 2.07778 R23 2.63524 -0.00104 0.00000 -0.00071 -0.00070 2.63453 R24 2.07790 0.00000 0.00000 -0.00010 -0.00010 2.07780 R25 2.08208 0.00008 0.00000 0.00064 0.00073 2.08281 R26 2.81472 -0.00003 0.00000 0.00059 0.00063 2.81535 R27 2.12811 0.00000 0.00000 -0.00001 -0.00001 2.12810 R28 2.12407 0.00005 0.00000 -0.00012 -0.00010 2.12397 R29 2.87586 0.00014 0.00000 0.00054 0.00057 2.87643 R30 2.12828 -0.00002 0.00000 -0.00009 -0.00009 2.12819 R31 2.12428 0.00002 0.00000 -0.00019 -0.00016 2.12412 A1 1.90339 -0.00010 0.00000 -0.00005 -0.00013 1.90326 A2 2.35297 0.00009 0.00000 0.00056 0.00054 2.35351 A3 1.60952 0.00006 0.00000 0.00284 0.00274 1.61226 A4 2.02682 0.00001 0.00000 -0.00050 -0.00041 2.02641 A5 1.50744 0.00009 0.00000 0.02664 0.02666 1.53410 A6 1.58046 -0.00002 0.00000 -0.01911 -0.01907 1.56139 A7 1.86683 0.00007 0.00000 0.00039 0.00039 1.86722 A8 2.10440 -0.00012 0.00000 -0.00263 -0.00269 2.10172 A9 1.73171 -0.00014 0.00000 0.00480 0.00479 1.73650 A10 1.54876 -0.00001 0.00000 0.01306 0.01309 1.56184 A11 2.19834 0.00012 0.00000 0.00036 0.00043 2.19877 A12 1.87529 0.00000 0.00000 -0.00046 -0.00055 1.87475 A13 2.31784 -0.00012 0.00000 -0.00124 -0.00145 2.31639 A14 1.31305 -0.00006 0.00000 -0.00807 -0.00800 1.30505 A15 1.86816 -0.00011 0.00000 -0.00097 -0.00096 1.86720 A16 2.20230 -0.00009 0.00000 -0.00277 -0.00272 2.19958 A17 1.87485 0.00001 0.00000 0.00075 0.00066 1.87552 A18 2.31429 0.00002 0.00000 0.00184 0.00166 2.31595 A19 2.10006 0.00017 0.00000 0.00209 0.00205 2.10211 A20 1.74055 0.00017 0.00000 -0.00248 -0.00249 1.73807 A21 1.57530 0.00011 0.00000 -0.01000 -0.00998 1.56532 A22 1.28901 0.00003 0.00000 0.01132 0.01137 1.30037 A23 1.90278 0.00010 0.00000 0.00071 0.00064 1.90342 A24 2.35391 -0.00001 0.00000 -0.00026 -0.00026 2.35364 A25 1.61708 -0.00012 0.00000 -0.00417 -0.00426 1.61282 A26 2.02647 -0.00008 0.00000 -0.00042 -0.00035 2.02612 A27 1.56310 -0.00002 0.00000 -0.02277 -0.02276 1.54035 A28 1.53902 0.00001 0.00000 0.01725 0.01729 1.55631 A29 1.88326 0.00004 0.00000 0.00020 0.00023 1.88350 A30 1.61341 -0.00003 0.00000 0.00515 0.00513 1.61854 A31 1.75051 -0.00006 0.00000 -0.00639 -0.00644 1.74407 A32 1.43273 0.00014 0.00000 0.01452 0.01454 1.44727 A33 1.42396 -0.00010 0.00000 -0.00867 -0.00862 1.41533 A34 2.21363 -0.00006 0.00000 -0.00887 -0.00900 2.20463 A35 2.10461 0.00011 0.00000 -0.00142 -0.00149 2.10313 A36 2.09092 -0.00029 0.00000 -0.00293 -0.00290 2.08802 A37 2.01793 0.00021 0.00000 0.00498 0.00503 2.02296 A38 2.05966 0.00002 0.00000 0.00192 0.00190 2.06156 A39 2.10931 -0.00006 0.00000 -0.00156 -0.00156 2.10775 A40 2.10048 0.00004 0.00000 0.00049 0.00048 2.10096 A41 2.06366 -0.00007 0.00000 -0.00174 -0.00174 2.06192 A42 2.09961 0.00006 0.00000 0.00129 0.00128 2.10089 A43 2.10655 0.00003 0.00000 0.00115 0.00115 2.10770 A44 1.61571 0.00027 0.00000 0.00206 0.00206 1.61777 A45 1.73596 -0.00011 0.00000 0.00485 0.00480 1.74076 A46 1.45526 0.00010 0.00000 -0.00694 -0.00691 1.44835 A47 1.40763 0.00006 0.00000 0.00891 0.00894 1.41658 A48 2.19418 -0.00014 0.00000 0.00708 0.00694 2.20112 A49 2.10267 -0.00012 0.00000 0.00049 0.00041 2.10308 A50 2.08964 0.00021 0.00000 -0.00044 -0.00042 2.08922 A51 2.02540 -0.00013 0.00000 -0.00325 -0.00320 2.02220 A52 1.87241 0.00004 0.00000 0.00064 0.00064 1.87305 A53 1.92286 0.00004 0.00000 0.00123 0.00124 1.92410 A54 1.98239 -0.00008 0.00000 -0.00090 -0.00092 1.98146 A55 1.85532 0.00000 0.00000 -0.00016 -0.00015 1.85517 A56 1.90541 0.00000 0.00000 -0.00007 -0.00003 1.90538 A57 1.92045 0.00001 0.00000 -0.00067 -0.00071 1.91974 A58 1.86360 0.00004 0.00000 -0.00013 -0.00026 1.86333 A59 1.98038 0.00017 0.00000 0.00090 0.00088 1.98126 A60 1.87354 -0.00010 0.00000 -0.00041 -0.00040 1.87314 A61 1.92584 -0.00003 0.00000 -0.00157 -0.00156 1.92427 A62 1.90543 0.00000 0.00000 -0.00049 -0.00045 1.90498 A63 1.91955 -0.00009 0.00000 0.00108 0.00104 1.92059 A64 1.85417 0.00004 0.00000 0.00043 0.00045 1.85462 A65 1.86204 0.00013 0.00000 0.00259 0.00247 1.86451 D1 -0.02486 0.00020 0.00000 0.01307 0.01308 -0.01177 D2 -2.69999 0.00002 0.00000 0.01641 0.01635 -2.68364 D3 1.92178 0.00016 0.00000 0.01457 0.01449 1.93627 D4 2.32670 0.00008 0.00000 0.01716 0.01705 2.34375 D5 3.11827 0.00004 0.00000 0.00801 0.00808 3.12635 D6 0.44314 -0.00013 0.00000 0.01135 0.01135 0.45449 D7 -1.21827 0.00001 0.00000 0.00951 0.00949 -1.20879 D8 -0.81335 -0.00007 0.00000 0.01211 0.01205 -0.80130 D9 -1.54197 0.00008 0.00000 -0.01610 -0.01608 -1.55805 D10 2.06608 -0.00010 0.00000 -0.01276 -0.01281 2.05327 D11 0.40467 0.00005 0.00000 -0.01460 -0.01467 0.38999 D12 0.80959 -0.00004 0.00000 -0.01200 -0.01211 0.79748 D13 0.02474 -0.00010 0.00000 -0.00660 -0.00662 0.01812 D14 -3.11807 0.00002 0.00000 -0.00261 -0.00267 -3.12074 D15 1.61466 0.00000 0.00000 0.00558 0.00547 1.62013 D16 0.04265 -0.00012 0.00000 0.02403 0.02403 0.06668 D17 -1.85909 -0.00002 0.00000 0.02372 0.02360 -1.83550 D18 2.39694 -0.00003 0.00000 0.02350 0.02360 2.42055 D19 0.01477 -0.00020 0.00000 -0.01381 -0.01380 0.00096 D20 -2.62853 -0.00019 0.00000 -0.01116 -0.01120 -2.63973 D21 1.87077 -0.00005 0.00000 -0.01669 -0.01673 1.85403 D22 1.87788 -0.00015 0.00000 -0.02856 -0.02862 1.84927 D23 2.65759 -0.00010 0.00000 -0.01841 -0.01838 2.63921 D24 0.01429 -0.00009 0.00000 -0.01577 -0.01577 -0.00148 D25 -1.76960 0.00005 0.00000 -0.02130 -0.02131 -1.79090 D26 -1.76248 -0.00005 0.00000 -0.03317 -0.03319 -1.79567 D27 -1.83091 -0.00008 0.00000 -0.01917 -0.01913 -1.85004 D28 1.80898 -0.00006 0.00000 -0.01653 -0.01652 1.79245 D29 0.02509 0.00007 0.00000 -0.02206 -0.02206 0.00303 D30 0.03221 -0.00002 0.00000 -0.03393 -0.03394 -0.00173 D31 -1.80979 -0.00019 0.00000 -0.03275 -0.03269 -1.84248 D32 1.83010 -0.00017 0.00000 -0.03010 -0.03009 1.80001 D33 0.04621 -0.00004 0.00000 -0.03563 -0.03562 0.01059 D34 0.05333 -0.00014 0.00000 -0.04750 -0.04750 0.00582 D35 -3.00098 0.00027 0.00000 0.02028 0.02030 -2.98068 D36 -0.89113 -0.00005 0.00000 0.01747 0.01750 -0.87363 D37 -1.06105 0.00029 0.00000 0.02249 0.02249 -1.03857 D38 1.04880 -0.00003 0.00000 0.01968 0.01968 1.06848 D39 -0.00011 0.00015 0.00000 0.01027 0.01026 0.01015 D40 -3.13266 -0.00002 0.00000 0.00495 0.00488 -3.12778 D41 1.57851 0.00010 0.00000 -0.01525 -0.01528 1.56323 D42 2.67819 0.00005 0.00000 0.00622 0.00626 2.68445 D43 -0.45437 -0.00011 0.00000 0.00089 0.00089 -0.45348 D44 -2.02638 0.00000 0.00000 -0.01930 -0.01927 -2.04565 D45 -1.95016 0.00011 0.00000 0.01073 0.01081 -1.93935 D46 1.20047 -0.00006 0.00000 0.00541 0.00544 1.20591 D47 -0.37155 0.00006 0.00000 -0.01479 -0.01472 -0.38627 D48 -2.35943 0.00012 0.00000 0.01295 0.01306 -2.34637 D49 0.79120 -0.00005 0.00000 0.00763 0.00768 0.79889 D50 -0.78082 0.00007 0.00000 -0.01257 -0.01248 -0.79329 D51 1.01404 0.00026 0.00000 0.01951 0.01953 1.03357 D52 -1.09278 0.00000 0.00000 0.01877 0.01876 -1.07402 D53 2.95885 0.00021 0.00000 0.01768 0.01767 2.97652 D54 0.85203 -0.00005 0.00000 0.01694 0.01691 0.86893 D55 -0.01549 -0.00003 0.00000 -0.00204 -0.00203 -0.01752 D56 3.11896 0.00010 0.00000 0.00216 0.00222 3.12118 D57 -1.63259 0.00010 0.00000 0.01022 0.01032 -1.62227 D58 -0.09608 -0.00009 0.00000 0.02301 0.02299 -0.07309 D59 1.80670 0.00001 0.00000 0.02263 0.02274 1.82944 D60 -2.44948 -0.00007 0.00000 0.02269 0.02262 -2.42685 D61 1.20481 -0.00017 0.00000 -0.00787 -0.00795 1.19687 D62 -1.76007 -0.00016 0.00000 -0.01329 -0.01330 -1.77337 D63 1.63817 -0.00009 0.00000 -0.00529 -0.00541 1.63275 D64 -1.32671 -0.00008 0.00000 -0.01070 -0.01077 -1.33748 D65 2.95245 -0.00015 0.00000 -0.00586 -0.00593 2.94651 D66 -0.01243 -0.00014 0.00000 -0.01127 -0.01129 -0.02372 D67 -0.59867 -0.00003 0.00000 -0.00298 -0.00298 -0.60165 D68 2.71964 -0.00002 0.00000 -0.00839 -0.00834 2.71130 D69 3.02092 0.00006 0.00000 0.00414 0.00413 3.02505 D70 1.00843 0.00002 0.00000 0.00334 0.00330 1.01174 D71 -1.15504 0.00004 0.00000 0.00394 0.00396 -1.15108 D72 2.94258 0.00001 0.00000 -0.00628 -0.00622 2.93636 D73 0.93009 -0.00003 0.00000 -0.00707 -0.00705 0.92304 D74 -1.23338 -0.00001 0.00000 -0.00648 -0.00639 -1.23977 D75 -1.53691 -0.00010 0.00000 0.00555 0.00551 -1.53140 D76 2.73379 -0.00014 0.00000 0.00476 0.00469 2.73847 D77 0.57031 -0.00012 0.00000 0.00535 0.00535 0.57566 D78 1.21472 0.00000 0.00000 0.00696 0.00696 1.22168 D79 -0.79776 -0.00004 0.00000 0.00616 0.00613 -0.79163 D80 -2.96123 -0.00002 0.00000 0.00675 0.00679 -2.95444 D81 0.00326 0.00009 0.00000 -0.00133 -0.00133 0.00193 D82 -2.96464 0.00000 0.00000 -0.00599 -0.00594 -2.97058 D83 2.96906 0.00006 0.00000 0.00384 0.00379 2.97286 D84 0.00117 -0.00002 0.00000 -0.00083 -0.00082 0.00034 D85 -1.19240 -0.00004 0.00000 -0.00402 -0.00396 -1.19636 D86 -1.63221 0.00007 0.00000 -0.00113 -0.00099 -1.63320 D87 -2.94203 -0.00010 0.00000 -0.00718 -0.00712 -2.94915 D88 0.59528 0.00003 0.00000 0.00278 0.00278 0.59806 D89 1.77478 0.00005 0.00000 0.00068 0.00069 1.77547 D90 1.33496 0.00017 0.00000 0.00357 0.00366 1.33862 D91 0.02515 -0.00001 0.00000 -0.00248 -0.00248 0.02267 D92 -2.72073 0.00013 0.00000 0.00748 0.00743 -2.71330 D93 1.14669 0.00009 0.00000 0.00521 0.00518 1.15187 D94 -3.02971 0.00013 0.00000 0.00487 0.00488 -3.02483 D95 -1.01641 0.00011 0.00000 0.00434 0.00437 -1.01204 D96 1.24822 0.00000 0.00000 -0.00504 -0.00511 1.24311 D97 -2.92817 0.00004 0.00000 -0.00538 -0.00542 -2.93359 D98 -0.91487 0.00002 0.00000 -0.00591 -0.00592 -0.92080 D99 -0.57225 -0.00022 0.00000 -0.00003 -0.00003 -0.57228 D100 1.53455 -0.00018 0.00000 -0.00037 -0.00033 1.53421 D101 -2.73534 -0.00020 0.00000 -0.00090 -0.00084 -2.73618 D102 2.94811 -0.00009 0.00000 0.00871 0.00867 2.95678 D103 -1.22828 -0.00005 0.00000 0.00837 0.00836 -1.21992 D104 0.78502 -0.00007 0.00000 0.00784 0.00786 0.79287 D105 -0.71910 -0.00002 0.00000 -0.01851 -0.01852 -0.73762 D106 -2.74234 -0.00008 0.00000 -0.01980 -0.01983 -2.76217 D107 1.47980 -0.00009 0.00000 -0.01927 -0.01933 1.46047 D108 0.00306 -0.00003 0.00000 -0.00478 -0.00478 -0.00171 D109 -2.08564 -0.00001 0.00000 -0.00450 -0.00452 -2.09016 D110 2.16958 -0.00001 0.00000 -0.00535 -0.00539 2.16420 D111 2.09162 -0.00002 0.00000 -0.00460 -0.00458 2.08704 D112 0.00291 -0.00001 0.00000 -0.00432 -0.00432 -0.00141 D113 -2.02505 -0.00001 0.00000 -0.00517 -0.00519 -2.03024 D114 -2.16171 -0.00002 0.00000 -0.00522 -0.00518 -2.16689 D115 2.03277 -0.00001 0.00000 -0.00494 -0.00492 2.02785 D116 0.00481 -0.00001 0.00000 -0.00579 -0.00579 -0.00098 D117 0.76106 0.00008 0.00000 -0.01770 -0.01769 0.74337 D118 -1.43675 -0.00005 0.00000 -0.01850 -0.01845 -1.45519 D119 2.78651 -0.00003 0.00000 -0.01873 -0.01871 2.76780 Item Value Threshold Converged? Maximum Force 0.001038 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.066693 0.001800 NO RMS Displacement 0.012240 0.001200 NO Predicted change in Energy=-4.654197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395465 1.143248 -0.286160 2 6 0 0.242654 0.703632 -1.118511 3 6 0 0.245341 -0.706611 -1.113969 4 6 0 1.398837 -1.136359 -0.277833 5 1 0 -0.136461 1.342219 -1.919865 6 1 0 -0.132257 -1.352450 -1.910089 7 8 0 2.060464 0.006311 0.215902 8 8 0 1.863470 2.224115 0.033815 9 8 0 1.870057 -2.213294 0.050640 10 6 0 -1.387792 1.353939 0.156362 11 6 0 -2.343550 0.695024 -0.616591 12 6 0 -2.342820 -0.701560 -0.614588 13 6 0 -1.388418 -1.357447 0.161646 14 1 0 -1.230341 2.439199 0.045874 15 1 0 -2.969079 1.249668 -1.330741 16 1 0 -2.967555 -1.258844 -1.327397 17 1 0 -1.231693 -2.443301 0.056059 18 6 0 -0.952523 0.761658 1.452242 19 1 0 -1.661144 1.132387 2.245094 20 1 0 0.065102 1.147045 1.733660 21 6 0 -0.951606 -0.760479 1.454855 22 1 0 -1.658791 -1.128927 2.250114 23 1 0 0.066516 -1.144589 1.736526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488302 0.000000 3 C 2.330243 1.410253 0.000000 4 C 2.279625 2.330035 1.488073 0.000000 5 H 2.248416 1.092562 2.234491 3.346156 0.000000 6 H 3.346578 2.234866 1.092471 2.248378 2.694690 7 O 1.409581 2.360370 2.360400 1.409687 3.342548 8 O 1.220527 2.503351 3.539054 3.406727 2.931608 9 O 3.406618 3.538899 2.503219 1.220545 4.533285 10 C 2.826081 2.169459 2.920057 3.762367 2.424187 11 C 3.780255 2.634474 2.985687 4.180213 2.643601 12 C 4.181621 2.985495 2.635903 3.781858 3.278536 13 C 3.768821 2.923567 2.172545 2.830339 3.631568 14 H 2.946963 2.556893 3.663195 4.449941 2.502812 15 H 4.489066 3.264725 3.769153 5.087281 2.894712 16 H 5.088238 3.768340 3.266989 4.492435 3.889941 17 H 4.458969 3.668310 2.562555 2.956226 4.408398 18 C 2.946303 2.835592 3.190005 3.482028 3.517686 19 H 3.968655 3.888716 4.277839 4.569010 4.440221 20 H 2.418585 2.891888 3.402575 3.322482 3.664282 21 C 3.487701 3.192505 2.834509 2.944160 4.058884 22 H 4.574270 4.280350 3.888589 3.967324 5.080627 23 H 3.330400 3.405610 2.889486 2.415117 4.426580 6 7 8 9 10 6 H 0.000000 7 O 3.342767 0.000000 8 O 4.533597 2.233969 0.000000 9 O 2.931684 2.233878 4.437445 0.000000 10 C 3.629205 3.702717 3.367926 4.832174 0.000000 11 C 3.279497 4.534613 4.523292 5.163138 1.394669 12 C 2.643590 4.536486 5.164579 4.525064 2.394059 13 C 2.422819 3.709120 4.839288 3.370825 2.711391 14 H 4.405472 4.096004 3.101302 5.590901 1.102175 15 H 3.892842 5.406879 5.115182 6.108810 2.173204 16 H 2.896067 5.409562 6.109231 5.119810 3.394677 17 H 2.502889 4.106635 5.600473 3.110271 3.801770 18 C 4.055559 3.343229 3.475706 4.333796 1.489819 19 H 5.077150 4.385891 4.301689 5.336533 2.118161 20 H 4.423045 2.754330 2.698829 4.169208 2.154431 21 C 3.513490 3.345974 4.341868 3.470486 2.519346 22 H 4.437066 4.388581 5.344268 4.297244 3.259119 23 H 3.657939 2.759112 4.180483 2.690186 3.294628 11 12 13 14 15 11 C 0.000000 12 C 1.396585 0.000000 13 C 2.393860 1.394134 0.000000 14 H 2.172612 3.396791 3.801699 0.000000 15 H 1.099512 2.170799 3.394519 2.516598 0.000000 16 H 2.170767 1.099526 2.172705 4.310373 2.508515 17 H 3.396729 2.172103 1.102175 4.882511 4.310423 18 C 2.493886 2.888896 2.519176 2.206626 3.471260 19 H 2.974257 3.464942 3.257976 2.594208 3.809336 20 H 3.395528 3.837929 3.294910 2.489268 4.313622 21 C 2.889098 2.494302 1.489820 3.507259 3.983771 22 H 3.466077 2.976080 2.118258 4.215895 4.494117 23 H 3.837937 3.395426 2.154621 4.169374 4.935123 16 17 18 19 20 16 H 0.000000 17 H 2.515970 0.000000 18 C 3.983614 3.506997 0.000000 19 H 4.493038 4.214480 1.126143 0.000000 20 H 4.935117 4.169725 1.123957 1.800474 0.000000 21 C 3.471793 2.206121 1.522140 2.170452 2.179467 22 H 3.811604 2.593042 2.170190 2.261321 2.901479 23 H 4.313499 2.489171 2.180146 2.903114 2.291637 21 22 23 21 C 0.000000 22 H 1.126188 0.000000 23 H 1.124034 1.800195 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427615 -1.137894 -0.237288 2 6 0 -0.293936 -0.706483 -1.099669 3 6 0 -0.291096 0.703766 -1.101376 4 6 0 -1.422028 1.141724 -0.239085 5 1 0 0.062908 -1.350068 -1.907228 6 1 0 0.069293 1.344614 -1.909414 7 8 0 -2.075700 0.003849 0.275865 8 8 0 -1.891760 -2.215492 0.098923 9 8 0 -1.880892 2.221939 0.096040 10 6 0 1.364850 -1.357633 0.137663 11 6 0 2.303840 -0.705889 -0.661480 12 6 0 2.308522 0.690682 -0.665711 13 6 0 1.376018 1.353727 0.130792 14 1 0 1.200563 -2.442737 0.035935 15 1 0 2.909488 -1.266123 -1.388292 16 1 0 2.917679 1.242367 -1.396141 17 1 0 1.220915 2.439718 0.024226 18 6 0 0.963848 -0.757966 1.441180 19 1 0 1.690319 -1.128013 2.218035 20 1 0 -0.048023 -1.138095 1.749235 21 6 0 0.968842 0.764160 1.437001 22 1 0 1.696773 1.133292 2.212988 23 1 0 -0.040566 1.153517 1.741877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198464 0.8809296 0.6755223 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5603517482 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504180574175E-01 A.U. after 15 cycles Convg = 0.4427D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000038441 -0.000041348 -0.000007827 2 6 0.000122721 -0.000427569 0.000021507 3 6 0.000053061 0.000325839 0.000035750 4 6 0.000037938 -0.000029772 -0.000051181 5 1 -0.000019339 0.000005351 0.000010020 6 1 0.000032952 0.000014624 -0.000057066 7 8 0.000021213 0.000009889 -0.000050376 8 8 -0.000036017 0.000001964 0.000024231 9 8 -0.000020169 -0.000011928 0.000024185 10 6 -0.000400032 -0.000224817 -0.000108524 11 6 0.000314628 0.000493337 -0.000019229 12 6 -0.000051413 -0.000285736 -0.000002019 13 6 0.000007779 0.000092498 0.000197741 14 1 -0.000081245 0.000045757 0.000092731 15 1 -0.000013274 0.000023721 0.000038526 16 1 -0.000032068 -0.000015078 0.000033704 17 1 0.000035874 -0.000013118 -0.000024816 18 6 0.000144869 0.000007654 -0.000067211 19 1 -0.000009039 -0.000012105 -0.000012277 20 1 0.000047299 0.000040741 -0.000001606 21 6 -0.000097873 -0.000024916 -0.000034633 22 1 -0.000016496 0.000000318 -0.000021026 23 1 -0.000002928 0.000024695 -0.000020605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493337 RMS 0.000125804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000340877 RMS 0.000041057 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 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04140 0.00061 0.00314 0.00496 0.00596 Eigenvalues --- 0.00765 0.00959 0.00979 0.01271 0.01303 Eigenvalues --- 0.01349 0.01657 0.01748 0.01828 0.01951 Eigenvalues --- 0.02090 0.02148 0.02335 0.02436 0.02799 Eigenvalues --- 0.03112 0.03157 0.03502 0.03686 0.03770 Eigenvalues --- 0.04826 0.05174 0.05197 0.05809 0.05965 Eigenvalues --- 0.06308 0.07531 0.08124 0.09952 0.10474 Eigenvalues --- 0.10635 0.11246 0.11785 0.14871 0.18870 Eigenvalues --- 0.23637 0.25260 0.25510 0.26964 0.27757 Eigenvalues --- 0.27915 0.28795 0.28935 0.31053 0.31524 Eigenvalues --- 0.33051 0.34824 0.34896 0.35965 0.36693 Eigenvalues --- 0.38034 0.38810 0.41506 0.48978 0.55893 Eigenvalues --- 0.67309 1.17445 1.18319 Eigenvectors required to have negative eigenvalues: R7 R11 R8 R12 R16 1 -0.41537 -0.38858 -0.23020 -0.22297 -0.19466 R17 D23 D20 D68 D92 1 -0.17179 -0.15291 0.15249 -0.14283 0.13851 RFO step: Lambda0=3.781823372D-07 Lambda=-4.66525425D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00362336 RMS(Int)= 0.00001015 Iteration 2 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81248 -0.00004 0.00000 -0.00006 -0.00007 2.81242 R2 2.66372 -0.00003 0.00000 0.00007 0.00007 2.66379 R3 2.30646 -0.00001 0.00000 0.00001 0.00001 2.30647 R4 4.57046 -0.00004 0.00000 -0.00187 -0.00186 4.56860 R5 2.66499 -0.00024 0.00000 -0.00088 -0.00088 2.66411 R6 2.06464 0.00002 0.00000 0.00016 0.00017 2.06481 R7 4.09968 0.00006 0.00000 0.00007 0.00006 4.09974 R8 4.83183 0.00009 0.00000 0.00348 0.00348 4.83531 R9 2.81205 -0.00001 0.00000 0.00013 0.00013 2.81218 R10 2.06447 0.00000 0.00000 0.00014 0.00014 2.06461 R11 4.10552 0.00003 0.00000 -0.00193 -0.00194 4.10358 R12 4.84253 0.00001 0.00000 -0.00211 -0.00211 4.84042 R13 2.66392 -0.00003 0.00000 0.00007 0.00007 2.66399 R14 2.30650 0.00001 0.00000 -0.00004 -0.00004 2.30646 R15 4.56391 -0.00001 0.00000 0.00128 0.00128 4.56519 R16 4.58105 0.00000 0.00000 -0.00313 -0.00313 4.57792 R17 4.57846 0.00005 0.00000 0.00289 0.00289 4.58136 R18 2.63554 -0.00034 0.00000 -0.00131 -0.00131 2.63424 R19 2.08281 -0.00003 0.00000 0.00038 0.00039 2.08320 R20 2.81535 -0.00001 0.00000 -0.00009 -0.00009 2.81526 R21 2.63916 0.00024 0.00000 0.00060 0.00060 2.63976 R22 2.07778 -0.00001 0.00000 -0.00002 -0.00002 2.07776 R23 2.63453 0.00000 0.00000 0.00065 0.00065 2.63518 R24 2.07780 0.00000 0.00000 -0.00006 -0.00006 2.07774 R25 2.08281 0.00001 0.00000 0.00009 0.00010 2.08291 R26 2.81535 -0.00011 0.00000 -0.00028 -0.00028 2.81507 R27 2.12810 -0.00001 0.00000 0.00005 0.00005 2.12815 R28 2.12397 0.00003 0.00000 0.00016 0.00016 2.12413 R29 2.87643 -0.00004 0.00000 -0.00021 -0.00021 2.87622 R30 2.12819 0.00000 0.00000 -0.00005 -0.00005 2.12813 R31 2.12412 0.00000 0.00000 -0.00001 -0.00001 2.12411 A1 1.90326 0.00001 0.00000 -0.00002 -0.00002 1.90324 A2 2.35351 -0.00001 0.00000 0.00001 0.00001 2.35352 A3 1.61226 0.00001 0.00000 -0.00026 -0.00027 1.61199 A4 2.02641 0.00000 0.00000 0.00000 0.00001 2.02642 A5 1.53410 0.00003 0.00000 0.00919 0.00919 1.54330 A6 1.56139 -0.00002 0.00000 -0.00711 -0.00711 1.55428 A7 1.86722 0.00001 0.00000 0.00001 0.00002 1.86724 A8 2.10172 -0.00001 0.00000 -0.00040 -0.00040 2.10132 A9 1.73650 0.00001 0.00000 0.00260 0.00260 1.73909 A10 1.56184 -0.00001 0.00000 0.00402 0.00401 1.56586 A11 2.19877 0.00000 0.00000 -0.00011 -0.00010 2.19866 A12 1.87475 0.00003 0.00000 0.00046 0.00045 1.87520 A13 2.31639 0.00001 0.00000 0.00013 0.00012 2.31651 A14 1.30505 -0.00001 0.00000 -0.00296 -0.00296 1.30209 A15 1.86720 0.00004 0.00000 0.00036 0.00036 1.86756 A16 2.19958 -0.00002 0.00000 -0.00052 -0.00052 2.19906 A17 1.87552 -0.00001 0.00000 -0.00034 -0.00035 1.87517 A18 2.31595 -0.00001 0.00000 -0.00013 -0.00014 2.31581 A19 2.10211 -0.00002 0.00000 -0.00034 -0.00035 2.10176 A20 1.73807 0.00000 0.00000 -0.00148 -0.00148 1.73659 A21 1.56532 -0.00002 0.00000 -0.00352 -0.00353 1.56179 A22 1.30037 0.00001 0.00000 0.00403 0.00403 1.30440 A23 1.90342 -0.00002 0.00000 -0.00033 -0.00034 1.90308 A24 2.35364 0.00001 0.00000 0.00008 0.00007 2.35372 A25 1.61282 -0.00002 0.00000 -0.00088 -0.00089 1.61193 A26 2.02612 0.00001 0.00000 0.00026 0.00026 2.02638 A27 1.54035 0.00001 0.00000 -0.00591 -0.00591 1.53443 A28 1.55631 0.00001 0.00000 0.00482 0.00483 1.56113 A29 1.88350 -0.00004 0.00000 0.00002 0.00002 1.88352 A30 1.61854 0.00001 0.00000 0.00033 0.00033 1.61887 A31 1.74407 -0.00004 0.00000 -0.00149 -0.00150 1.74257 A32 1.44727 -0.00003 0.00000 0.00206 0.00206 1.44933 A33 1.41533 0.00004 0.00000 -0.00007 -0.00007 1.41527 A34 2.20463 -0.00004 0.00000 -0.00159 -0.00161 2.20302 A35 2.10313 -0.00004 0.00000 -0.00009 -0.00010 2.10303 A36 2.08802 0.00010 0.00000 0.00117 0.00117 2.08919 A37 2.02296 -0.00006 0.00000 -0.00132 -0.00132 2.02164 A38 2.06156 -0.00003 0.00000 -0.00033 -0.00033 2.06123 A39 2.10775 -0.00001 0.00000 0.00042 0.00042 2.10817 A40 2.10096 0.00004 0.00000 0.00032 0.00032 2.10128 A41 2.06192 -0.00006 0.00000 -0.00024 -0.00024 2.06168 A42 2.10089 0.00004 0.00000 0.00022 0.00022 2.10111 A43 2.10770 0.00002 0.00000 -0.00004 -0.00004 2.10766 A44 1.61777 0.00000 0.00000 -0.00077 -0.00078 1.61699 A45 1.74076 0.00001 0.00000 0.00104 0.00103 1.74179 A46 1.44835 -0.00002 0.00000 -0.00299 -0.00299 1.44537 A47 1.41658 0.00000 0.00000 0.00185 0.00185 1.41843 A48 2.20112 0.00000 0.00000 0.00126 0.00124 2.20236 A49 2.10308 -0.00001 0.00000 -0.00017 -0.00017 2.10291 A50 2.08922 0.00002 0.00000 0.00019 0.00019 2.08941 A51 2.02220 -0.00001 0.00000 -0.00002 -0.00002 2.02218 A52 1.87305 -0.00002 0.00000 0.00006 0.00006 1.87311 A53 1.92410 0.00002 0.00000 -0.00035 -0.00035 1.92375 A54 1.98146 -0.00001 0.00000 -0.00026 -0.00026 1.98120 A55 1.85517 0.00000 0.00000 -0.00007 -0.00007 1.85510 A56 1.90538 0.00000 0.00000 -0.00040 -0.00040 1.90498 A57 1.91974 0.00001 0.00000 0.00100 0.00100 1.92074 A58 1.86333 -0.00001 0.00000 -0.00059 -0.00060 1.86273 A59 1.98126 -0.00001 0.00000 0.00000 -0.00001 1.98125 A60 1.87314 0.00000 0.00000 -0.00024 -0.00024 1.87289 A61 1.92427 -0.00001 0.00000 0.00014 0.00014 1.92442 A62 1.90498 0.00001 0.00000 0.00029 0.00029 1.90527 A63 1.92059 0.00000 0.00000 -0.00060 -0.00060 1.91998 A64 1.85462 0.00000 0.00000 0.00046 0.00047 1.85508 A65 1.86451 0.00002 0.00000 0.00105 0.00103 1.86554 D1 -0.01177 0.00000 0.00000 0.00320 0.00320 -0.00857 D2 -2.68364 0.00000 0.00000 0.00413 0.00413 -2.67951 D3 1.93627 0.00004 0.00000 0.00474 0.00473 1.94100 D4 2.34375 0.00001 0.00000 0.00505 0.00504 2.34880 D5 3.12635 0.00000 0.00000 0.00386 0.00387 3.13022 D6 0.45449 0.00000 0.00000 0.00479 0.00479 0.45928 D7 -1.20879 0.00004 0.00000 0.00540 0.00539 -1.20339 D8 -0.80130 0.00001 0.00000 0.00571 0.00571 -0.79560 D9 -1.55805 -0.00003 0.00000 -0.00643 -0.00643 -1.56448 D10 2.05327 -0.00003 0.00000 -0.00551 -0.00551 2.04776 D11 0.38999 0.00001 0.00000 -0.00490 -0.00491 0.38509 D12 0.79748 -0.00002 0.00000 -0.00459 -0.00459 0.79289 D13 0.01812 0.00000 0.00000 -0.00283 -0.00283 0.01529 D14 -3.12074 0.00000 0.00000 -0.00335 -0.00335 -3.12409 D15 1.62013 0.00001 0.00000 0.00006 0.00005 1.62018 D16 0.06668 -0.00001 0.00000 0.00875 0.00875 0.07543 D17 -1.83550 -0.00002 0.00000 0.00847 0.00846 -1.82703 D18 2.42055 -0.00002 0.00000 0.00841 0.00842 2.42897 D19 0.00096 0.00000 0.00000 -0.00224 -0.00224 -0.00128 D20 -2.63973 0.00001 0.00000 -0.00116 -0.00117 -2.64090 D21 1.85403 0.00001 0.00000 -0.00389 -0.00390 1.85013 D22 1.84927 0.00001 0.00000 -0.00716 -0.00716 1.84211 D23 2.63921 0.00000 0.00000 -0.00333 -0.00333 2.63588 D24 -0.00148 0.00000 0.00000 -0.00225 -0.00225 -0.00374 D25 -1.79090 0.00001 0.00000 -0.00499 -0.00499 -1.79589 D26 -1.79567 0.00001 0.00000 -0.00825 -0.00825 -1.80392 D27 -1.85004 -0.00003 0.00000 -0.00536 -0.00535 -1.85539 D28 1.79245 -0.00002 0.00000 -0.00428 -0.00428 1.78818 D29 0.00303 -0.00002 0.00000 -0.00701 -0.00701 -0.00398 D30 -0.00173 -0.00002 0.00000 -0.01027 -0.01027 -0.01200 D31 -1.84248 0.00000 0.00000 -0.00827 -0.00826 -1.85074 D32 1.80001 0.00000 0.00000 -0.00719 -0.00719 1.79282 D33 0.01059 0.00000 0.00000 -0.00992 -0.00992 0.00067 D34 0.00582 0.00000 0.00000 -0.01318 -0.01318 -0.00736 D35 -2.98068 -0.00011 0.00000 0.00400 0.00400 -2.97668 D36 -0.87363 -0.00001 0.00000 0.00504 0.00504 -0.86859 D37 -1.03857 -0.00008 0.00000 0.00520 0.00520 -1.03337 D38 1.06848 0.00002 0.00000 0.00624 0.00624 1.07472 D39 0.01015 0.00000 0.00000 0.00058 0.00058 0.01073 D40 -3.12778 -0.00001 0.00000 -0.00005 -0.00006 -3.12783 D41 1.56323 0.00000 0.00000 -0.00599 -0.00599 1.55724 D42 2.68445 -0.00001 0.00000 -0.00050 -0.00050 2.68395 D43 -0.45348 -0.00002 0.00000 -0.00114 -0.00114 -0.45461 D44 -2.04565 -0.00001 0.00000 -0.00707 -0.00707 -2.05273 D45 -1.93935 0.00000 0.00000 0.00143 0.00144 -1.93791 D46 1.20591 -0.00001 0.00000 0.00080 0.00080 1.20671 D47 -0.38627 0.00000 0.00000 -0.00514 -0.00513 -0.39140 D48 -2.34637 0.00000 0.00000 0.00212 0.00213 -2.34425 D49 0.79889 -0.00001 0.00000 0.00148 0.00149 0.80037 D50 -0.79329 0.00000 0.00000 -0.00445 -0.00445 -0.79774 D51 1.03357 0.00001 0.00000 0.00597 0.00596 1.03953 D52 -1.07402 -0.00001 0.00000 0.00578 0.00578 -1.06823 D53 2.97652 0.00005 0.00000 0.00566 0.00565 2.98217 D54 0.86893 0.00003 0.00000 0.00548 0.00547 0.87441 D55 -0.01752 0.00000 0.00000 0.00143 0.00143 -0.01609 D56 3.12118 0.00001 0.00000 0.00193 0.00194 3.12312 D57 -1.62227 0.00002 0.00000 0.00439 0.00440 -1.61787 D58 -0.07309 0.00002 0.00000 0.00862 0.00862 -0.06447 D59 1.82944 0.00000 0.00000 0.00810 0.00811 1.83755 D60 -2.42685 0.00001 0.00000 0.00835 0.00834 -2.41851 D61 1.19687 0.00001 0.00000 0.00114 0.00114 1.19800 D62 -1.77337 -0.00003 0.00000 -0.00157 -0.00157 -1.77494 D63 1.63275 0.00000 0.00000 0.00220 0.00220 1.63495 D64 -1.33748 -0.00004 0.00000 -0.00051 -0.00051 -1.33799 D65 2.94651 0.00004 0.00000 0.00347 0.00347 2.94998 D66 -0.02372 0.00001 0.00000 0.00076 0.00076 -0.02296 D67 -0.60165 0.00003 0.00000 0.00247 0.00247 -0.59918 D68 2.71130 0.00000 0.00000 -0.00024 -0.00024 2.71106 D69 3.02505 0.00000 0.00000 0.00169 0.00169 3.02673 D70 1.01174 0.00001 0.00000 0.00192 0.00192 1.01365 D71 -1.15108 -0.00001 0.00000 0.00106 0.00107 -1.15001 D72 2.93636 0.00000 0.00000 -0.00135 -0.00135 2.93501 D73 0.92304 0.00000 0.00000 -0.00111 -0.00111 0.92193 D74 -1.23977 -0.00002 0.00000 -0.00197 -0.00197 -1.24174 D75 -1.53140 0.00002 0.00000 0.00148 0.00148 -1.52992 D76 2.73847 0.00002 0.00000 0.00172 0.00171 2.74019 D77 0.57566 0.00000 0.00000 0.00086 0.00086 0.57652 D78 1.22168 0.00001 0.00000 0.00077 0.00077 1.22246 D79 -0.79163 0.00001 0.00000 0.00101 0.00101 -0.79062 D80 -2.95444 -0.00001 0.00000 0.00015 0.00015 -2.95429 D81 0.00193 -0.00003 0.00000 -0.00369 -0.00369 -0.00177 D82 -2.97058 -0.00003 0.00000 -0.00332 -0.00332 -2.97390 D83 2.97286 0.00000 0.00000 -0.00098 -0.00099 2.97187 D84 0.00034 0.00000 0.00000 -0.00061 -0.00061 -0.00026 D85 -1.19636 0.00001 0.00000 0.00084 0.00085 -1.19551 D86 -1.63320 0.00002 0.00000 0.00195 0.00196 -1.63124 D87 -2.94915 0.00003 0.00000 0.00161 0.00162 -2.94753 D88 0.59806 0.00002 0.00000 0.00163 0.00162 0.59968 D89 1.77547 0.00000 0.00000 0.00049 0.00049 1.77596 D90 1.33862 0.00001 0.00000 0.00160 0.00161 1.34023 D91 0.02267 0.00002 0.00000 0.00127 0.00127 0.02394 D92 -2.71330 0.00001 0.00000 0.00128 0.00127 -2.71203 D93 1.15187 -0.00001 0.00000 0.00130 0.00130 1.15317 D94 -3.02483 0.00000 0.00000 0.00150 0.00149 -3.02333 D95 -1.01204 0.00000 0.00000 0.00198 0.00199 -1.01005 D96 1.24311 -0.00001 0.00000 -0.00168 -0.00169 1.24142 D97 -2.93359 0.00000 0.00000 -0.00149 -0.00149 -2.93508 D98 -0.92080 0.00000 0.00000 -0.00100 -0.00100 -0.92180 D99 -0.57228 -0.00001 0.00000 0.00154 0.00154 -0.57074 D100 1.53421 0.00000 0.00000 0.00173 0.00174 1.53595 D101 -2.73618 0.00000 0.00000 0.00222 0.00223 -2.73396 D102 2.95678 -0.00002 0.00000 0.00159 0.00158 2.95836 D103 -1.21992 -0.00001 0.00000 0.00178 0.00178 -1.21814 D104 0.79287 -0.00001 0.00000 0.00227 0.00227 0.79514 D105 -0.73762 -0.00002 0.00000 -0.00636 -0.00636 -0.74399 D106 -2.76217 -0.00001 0.00000 -0.00622 -0.00622 -2.76839 D107 1.46047 -0.00002 0.00000 -0.00622 -0.00623 1.45424 D108 -0.00171 0.00003 0.00000 -0.00223 -0.00223 -0.00395 D109 -2.09016 0.00003 0.00000 -0.00212 -0.00213 -2.09229 D110 2.16420 0.00002 0.00000 -0.00251 -0.00251 2.16168 D111 2.08704 0.00000 0.00000 -0.00260 -0.00260 2.08444 D112 -0.00141 0.00000 0.00000 -0.00250 -0.00250 -0.00390 D113 -2.03024 -0.00001 0.00000 -0.00288 -0.00288 -2.03312 D114 -2.16689 0.00001 0.00000 -0.00236 -0.00235 -2.16925 D115 2.02785 0.00001 0.00000 -0.00225 -0.00225 2.02560 D116 -0.00098 -0.00001 0.00000 -0.00264 -0.00264 -0.00362 D117 0.74337 0.00000 0.00000 -0.00615 -0.00615 0.73723 D118 -1.45519 0.00001 0.00000 -0.00581 -0.00581 -1.46100 D119 2.76780 0.00000 0.00000 -0.00610 -0.00610 2.76169 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.019780 0.001800 NO RMS Displacement 0.003623 0.001200 NO Predicted change in Energy=-2.151390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396569 1.139412 -0.281731 2 6 0 0.243548 0.704028 -1.115949 3 6 0 0.243945 -0.705758 -1.115423 4 6 0 1.398069 -1.140289 -0.282507 5 1 0 -0.133269 1.345469 -1.916228 6 1 0 -0.135352 -1.348300 -1.913503 7 8 0 2.061965 -0.000104 0.214018 8 8 0 1.864169 2.218653 0.044282 9 8 0 1.867797 -2.219064 0.041966 10 6 0 -1.390313 1.354295 0.154620 11 6 0 -2.343582 0.693788 -0.618802 12 6 0 -2.342132 -0.703104 -0.613492 13 6 0 -1.386021 -1.356532 0.163328 14 1 0 -1.235201 2.440127 0.044388 15 1 0 -2.969508 1.246714 -1.333922 16 1 0 -2.967148 -1.262586 -1.324283 17 1 0 -1.227746 -2.442341 0.059046 18 6 0 -0.954581 0.764688 1.451510 19 1 0 -1.665432 1.133622 2.243236 20 1 0 0.061335 1.154287 1.733637 21 6 0 -0.949325 -0.757326 1.455369 22 1 0 -1.654448 -1.127432 2.251647 23 1 0 0.070537 -1.137666 1.735839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488266 0.000000 3 C 2.329858 1.409786 0.000000 4 C 2.279702 2.330032 1.488142 0.000000 5 H 2.248209 1.092650 2.234080 3.345599 0.000000 6 H 3.346367 2.234213 1.092546 2.248287 2.693771 7 O 1.409616 2.360351 2.360203 1.409723 3.341791 8 O 1.220530 2.503325 3.538675 3.406836 2.931861 9 O 3.406787 3.538844 2.503306 1.220526 4.532624 10 C 2.829008 2.169491 2.920209 3.766842 2.422530 11 C 3.781656 2.634483 2.983397 4.180536 2.644520 12 C 4.181245 2.986339 2.634337 3.780183 3.282202 13 C 3.764389 2.921978 2.171520 2.827841 3.632458 14 H 2.953713 2.558734 3.664645 4.456495 2.501309 15 H 4.492354 3.265846 3.766453 5.087139 2.897082 16 H 5.089060 3.770881 3.265700 4.489473 3.896565 17 H 4.453326 3.666737 2.561439 2.950746 4.409886 18 C 2.944902 2.833908 3.191836 3.488654 3.514757 19 H 3.968796 3.887529 4.278975 4.575487 4.437741 20 H 2.417598 2.890688 3.407383 3.334182 3.660047 21 C 3.481142 3.189071 2.834699 2.945696 4.056521 22 H 4.567854 4.277539 3.888298 3.967361 5.079410 23 H 3.318740 3.399186 2.888998 2.415795 4.420983 6 7 8 9 10 6 H 0.000000 7 O 3.342481 0.000000 8 O 4.533669 2.234013 0.000000 9 O 2.931670 2.234075 4.437719 0.000000 10 C 3.627130 3.708928 3.369116 4.837030 0.000000 11 C 3.274547 4.536951 4.524385 5.163045 1.393977 12 C 2.641247 4.535973 5.163555 4.522307 2.393500 13 C 2.424349 3.705547 4.833203 3.368386 2.710844 14 H 4.403996 4.105460 3.107273 5.597916 1.102381 15 H 3.886188 5.409842 5.119428 6.107717 2.172829 16 H 2.893717 5.408531 6.110124 5.114507 3.394352 17 H 2.506232 4.100090 5.593302 3.103632 3.801316 18 C 4.056989 3.349006 3.469821 4.342282 1.489772 19 H 5.077357 4.392783 4.297764 5.345072 2.118185 20 H 4.427556 2.764847 2.690169 4.183844 2.154201 21 C 3.515835 3.343980 4.331670 3.474271 2.519000 22 H 4.439021 4.385718 5.333799 4.298902 3.259794 23 H 3.661209 2.752412 4.164536 2.696066 3.293054 11 12 13 14 15 11 C 0.000000 12 C 1.396903 0.000000 13 C 2.394256 1.394477 0.000000 14 H 2.172103 3.396764 3.801515 0.000000 15 H 1.099503 2.171269 3.395008 2.516306 0.000000 16 H 2.171160 1.099495 2.172965 4.310799 2.509319 17 H 3.397040 2.172352 1.102229 4.882496 4.310826 18 C 2.494102 2.888588 2.518953 2.205864 3.471442 19 H 2.973988 3.463002 3.256525 2.593645 3.809129 20 H 3.395535 3.838694 3.296198 2.487560 4.313290 21 C 2.889961 2.494602 1.489671 3.506608 3.984653 22 H 3.468606 2.976909 2.117927 4.216070 4.496917 23 H 3.837516 3.395464 2.154589 4.167321 4.934630 16 17 18 19 20 16 H 0.000000 17 H 2.516136 0.000000 18 C 3.983126 3.506938 0.000000 19 H 4.490375 4.213047 1.126167 0.000000 20 H 4.935976 4.171537 1.124041 1.800511 0.000000 21 C 3.471795 2.206017 1.522028 2.170075 2.180167 22 H 3.811657 2.592018 2.170288 2.261096 2.901462 23 H 4.313639 2.489850 2.179601 2.903409 2.291972 21 22 23 21 C 0.000000 22 H 1.126160 0.000000 23 H 1.124028 1.800482 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423422 1.140688 -0.238661 2 6 0 0.291459 0.704081 -1.100617 3 6 0 0.292781 -0.705704 -1.099314 4 6 0 1.426458 -1.139012 -0.238159 5 1 0 -0.066081 1.344843 -1.910230 6 1 0 -0.066437 -1.348924 -1.906090 7 8 0 2.077242 0.001885 0.273849 8 8 0 1.882184 2.220417 0.098114 9 8 0 1.888821 -2.217297 0.098302 10 6 0 -1.373448 1.353909 0.129221 11 6 0 -2.307059 0.692348 -0.666945 12 6 0 -2.304809 -0.704540 -0.660841 13 6 0 -1.367567 -1.356909 0.139507 14 1 0 -1.216406 2.439789 0.022228 15 1 0 -2.915659 1.244471 -1.397474 16 1 0 -2.911866 -1.264821 -1.386414 17 1 0 -1.206064 -2.442666 0.039722 18 6 0 -0.969202 0.765283 1.436709 19 1 0 -1.699466 1.134152 2.210597 20 1 0 0.039244 1.155720 1.743410 21 6 0 -0.963029 -0.756725 1.441524 22 1 0 -1.687187 -1.126889 2.220504 23 1 0 0.049914 -1.136225 1.747083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199434 0.8810183 0.6755468 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5701974977 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504187076948E-01 A.U. after 19 cycles Convg = 0.3928D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023293 -0.000011469 0.000009359 2 6 0.000076650 0.000150104 -0.000121113 3 6 0.000118186 -0.000261020 -0.000032284 4 6 0.000005290 0.000061544 0.000007366 5 1 -0.000012762 0.000000327 0.000032300 6 1 0.000011722 -0.000009559 -0.000009894 7 8 -0.000006917 -0.000018761 0.000015454 8 8 0.000013302 -0.000008491 -0.000008811 9 8 -0.000003977 0.000015166 0.000006034 10 6 0.000132464 0.000406592 0.000254927 11 6 -0.000278374 -0.000237196 -0.000070406 12 6 0.000164449 -0.000141995 0.000038532 13 6 -0.000260913 0.000142225 -0.000152900 14 1 -0.000034366 -0.000052645 0.000001565 15 1 0.000008724 -0.000011538 0.000006329 16 1 -0.000000195 -0.000003627 0.000010456 17 1 -0.000005346 -0.000000320 -0.000006198 18 6 0.000021423 0.000034389 -0.000004772 19 1 0.000001207 0.000022415 -0.000010620 20 1 -0.000001721 -0.000051430 0.000011649 21 6 0.000034746 0.000005917 0.000016835 22 1 0.000002234 0.000008544 0.000013398 23 1 -0.000009118 -0.000039175 -0.000007206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406592 RMS 0.000100252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000335485 RMS 0.000035470 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 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04079 0.00047 0.00288 0.00487 0.00586 Eigenvalues --- 0.00766 0.00966 0.00980 0.01270 0.01302 Eigenvalues --- 0.01350 0.01649 0.01739 0.01823 0.01930 Eigenvalues --- 0.02093 0.02154 0.02336 0.02437 0.02800 Eigenvalues --- 0.03084 0.03153 0.03500 0.03689 0.03765 Eigenvalues --- 0.04827 0.05180 0.05198 0.05808 0.05965 Eigenvalues --- 0.06309 0.07536 0.08123 0.09952 0.10476 Eigenvalues --- 0.10639 0.11252 0.11787 0.14870 0.18885 Eigenvalues --- 0.23638 0.25261 0.25516 0.26965 0.27762 Eigenvalues --- 0.27916 0.28798 0.28934 0.31054 0.31525 Eigenvalues --- 0.33052 0.34825 0.34898 0.35975 0.36693 Eigenvalues --- 0.38036 0.38810 0.41547 0.48965 0.55887 Eigenvalues --- 0.67303 1.17445 1.18319 Eigenvectors required to have negative eigenvalues: R7 R11 R8 R12 R16 1 -0.41790 -0.38589 -0.23591 -0.22049 -0.19200 R17 D20 D23 D68 D10 1 -0.17224 0.15284 -0.15270 -0.14147 0.14141 RFO step: Lambda0=1.226168164D-07 Lambda=-2.13885997D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00163499 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81242 0.00002 0.00000 -0.00015 -0.00015 2.81227 R2 2.66379 0.00001 0.00000 0.00003 0.00003 2.66382 R3 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R4 4.56860 0.00002 0.00000 -0.00159 -0.00159 4.56701 R5 2.66411 0.00017 0.00000 0.00063 0.00062 2.66473 R6 2.06481 -0.00003 0.00000 -0.00014 -0.00014 2.06467 R7 4.09974 0.00007 0.00000 0.00165 0.00165 4.10139 R8 4.83531 0.00003 0.00000 0.00196 0.00196 4.83726 R9 2.81218 -0.00002 0.00000 0.00004 0.00004 2.81222 R10 2.06461 0.00000 0.00000 0.00005 0.00005 2.06467 R11 4.10358 0.00004 0.00000 -0.00202 -0.00202 4.10156 R12 4.84042 0.00001 0.00000 -0.00180 -0.00180 4.83862 R13 2.66399 -0.00001 0.00000 -0.00014 -0.00014 2.66385 R14 2.30646 -0.00001 0.00000 0.00002 0.00002 2.30648 R15 4.56519 -0.00001 0.00000 0.00054 0.00054 4.56573 R16 4.57792 0.00004 0.00000 0.00176 0.00176 4.57968 R17 4.58136 0.00002 0.00000 -0.00149 -0.00149 4.57987 R18 2.63424 0.00034 0.00000 0.00095 0.00095 2.63518 R19 2.08320 -0.00007 0.00000 -0.00027 -0.00027 2.08293 R20 2.81526 -0.00002 0.00000 -0.00012 -0.00012 2.81514 R21 2.63976 0.00002 0.00000 -0.00028 -0.00028 2.63949 R22 2.07776 -0.00001 0.00000 -0.00003 -0.00003 2.07773 R23 2.63518 -0.00018 0.00000 -0.00017 -0.00017 2.63501 R24 2.07774 0.00000 0.00000 0.00000 0.00000 2.07774 R25 2.08291 0.00000 0.00000 0.00008 0.00008 2.08299 R26 2.81507 0.00007 0.00000 0.00015 0.00015 2.81522 R27 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R28 2.12413 -0.00001 0.00000 -0.00003 -0.00003 2.12410 R29 2.87622 0.00004 0.00000 0.00007 0.00007 2.87629 R30 2.12813 0.00001 0.00000 0.00002 0.00002 2.12815 R31 2.12411 0.00001 0.00000 -0.00001 -0.00001 2.12409 A1 1.90324 0.00000 0.00000 0.00006 0.00006 1.90330 A2 2.35352 0.00001 0.00000 0.00005 0.00005 2.35357 A3 1.61199 0.00000 0.00000 -0.00003 -0.00003 1.61196 A4 2.02642 -0.00001 0.00000 -0.00011 -0.00010 2.02632 A5 1.54330 0.00000 0.00000 -0.00349 -0.00349 1.53981 A6 1.55428 0.00000 0.00000 0.00273 0.00273 1.55701 A7 1.86724 -0.00002 0.00000 0.00001 0.00001 1.86724 A8 2.10132 0.00001 0.00000 0.00025 0.00025 2.10157 A9 1.73909 -0.00001 0.00000 -0.00080 -0.00080 1.73829 A10 1.56586 0.00002 0.00000 -0.00112 -0.00112 1.56473 A11 2.19866 0.00002 0.00000 0.00010 0.00010 2.19876 A12 1.87520 0.00001 0.00000 -0.00015 -0.00015 1.87505 A13 2.31651 -0.00001 0.00000 -0.00043 -0.00043 2.31608 A14 1.30209 -0.00001 0.00000 0.00085 0.00086 1.30295 A15 1.86756 -0.00003 0.00000 -0.00026 -0.00026 1.86730 A16 2.19906 0.00001 0.00000 -0.00028 -0.00028 2.19878 A17 1.87517 -0.00002 0.00000 0.00007 0.00007 1.87524 A18 2.31581 -0.00002 0.00000 0.00028 0.00028 2.31609 A19 2.10176 0.00003 0.00000 -0.00004 -0.00004 2.10172 A20 1.73659 0.00003 0.00000 0.00101 0.00101 1.73760 A21 1.56179 0.00003 0.00000 0.00163 0.00163 1.56343 A22 1.30440 0.00000 0.00000 -0.00064 -0.00064 1.30376 A23 1.90308 0.00003 0.00000 0.00019 0.00019 1.90327 A24 2.35372 -0.00001 0.00000 -0.00012 -0.00012 2.35360 A25 1.61193 0.00000 0.00000 0.00001 0.00001 1.61194 A26 2.02638 -0.00001 0.00000 -0.00007 -0.00007 2.02631 A27 1.53443 0.00000 0.00000 0.00294 0.00294 1.53737 A28 1.56113 0.00000 0.00000 -0.00232 -0.00231 1.55882 A29 1.88352 0.00002 0.00000 0.00000 0.00000 1.88352 A30 1.61887 -0.00002 0.00000 -0.00016 -0.00016 1.61871 A31 1.74257 0.00000 0.00000 -0.00043 -0.00043 1.74214 A32 1.44933 0.00002 0.00000 -0.00078 -0.00078 1.44855 A33 1.41527 -0.00001 0.00000 0.00100 0.00100 1.41626 A34 2.20302 -0.00001 0.00000 -0.00046 -0.00046 2.20256 A35 2.10303 0.00004 0.00000 -0.00024 -0.00024 2.10279 A36 2.08919 -0.00008 0.00000 -0.00030 -0.00030 2.08888 A37 2.02164 0.00005 0.00000 0.00062 0.00062 2.02226 A38 2.06123 -0.00001 0.00000 0.00026 0.00026 2.06149 A39 2.10817 0.00001 0.00000 -0.00041 -0.00041 2.10776 A40 2.10128 0.00000 0.00000 0.00003 0.00003 2.10130 A41 2.06168 0.00003 0.00000 -0.00021 -0.00021 2.06147 A42 2.10111 -0.00001 0.00000 0.00021 0.00021 2.10132 A43 2.10766 -0.00002 0.00000 0.00014 0.00014 2.10781 A44 1.61699 0.00006 0.00000 0.00122 0.00122 1.61821 A45 1.74179 -0.00003 0.00000 0.00022 0.00022 1.74201 A46 1.44537 0.00004 0.00000 0.00192 0.00192 1.44729 A47 1.41843 -0.00001 0.00000 -0.00081 -0.00081 1.41762 A48 2.20236 -0.00003 0.00000 0.00021 0.00021 2.20257 A49 2.10291 -0.00002 0.00000 -0.00007 -0.00007 2.10283 A50 2.08941 0.00002 0.00000 -0.00026 -0.00026 2.08915 A51 2.02218 -0.00001 0.00000 -0.00024 -0.00024 2.02195 A52 1.87311 -0.00001 0.00000 -0.00008 -0.00008 1.87304 A53 1.92375 0.00002 0.00000 0.00035 0.00035 1.92410 A54 1.98120 0.00000 0.00000 0.00000 0.00000 1.98120 A55 1.85510 0.00000 0.00000 -0.00003 -0.00003 1.85507 A56 1.90498 0.00000 0.00000 0.00023 0.00023 1.90520 A57 1.92074 -0.00001 0.00000 -0.00046 -0.00046 1.92028 A58 1.86273 0.00001 0.00000 0.00115 0.00115 1.86387 A59 1.98125 0.00003 0.00000 0.00005 0.00005 1.98130 A60 1.87289 -0.00001 0.00000 0.00012 0.00012 1.87301 A61 1.92442 0.00000 0.00000 -0.00028 -0.00028 1.92413 A62 1.90527 -0.00001 0.00000 -0.00020 -0.00020 1.90507 A63 1.91998 -0.00001 0.00000 0.00036 0.00036 1.92034 A64 1.85508 0.00000 0.00000 -0.00006 -0.00006 1.85502 A65 1.86554 0.00002 0.00000 -0.00095 -0.00096 1.86458 D1 -0.00857 -0.00001 0.00000 -0.00101 -0.00101 -0.00958 D2 -2.67951 -0.00002 0.00000 -0.00169 -0.00169 -2.68120 D3 1.94100 -0.00001 0.00000 -0.00149 -0.00149 1.93951 D4 2.34880 -0.00001 0.00000 -0.00195 -0.00195 2.34684 D5 3.13022 0.00000 0.00000 -0.00114 -0.00114 3.12908 D6 0.45928 -0.00001 0.00000 -0.00182 -0.00182 0.45746 D7 -1.20339 0.00000 0.00000 -0.00162 -0.00162 -1.20501 D8 -0.79560 -0.00001 0.00000 -0.00208 -0.00208 -0.79768 D9 -1.56448 0.00000 0.00000 0.00269 0.00269 -1.56179 D10 2.04776 -0.00001 0.00000 0.00201 0.00201 2.04977 D11 0.38509 0.00000 0.00000 0.00221 0.00221 0.38730 D12 0.79289 -0.00001 0.00000 0.00175 0.00175 0.79463 D13 0.01529 0.00000 0.00000 0.00075 0.00075 0.01603 D14 -3.12409 0.00000 0.00000 0.00085 0.00085 -3.12324 D15 1.62018 0.00000 0.00000 -0.00049 -0.00049 1.61969 D16 0.07543 -0.00001 0.00000 -0.00393 -0.00393 0.07150 D17 -1.82703 -0.00001 0.00000 -0.00387 -0.00387 -1.83090 D18 2.42897 0.00000 0.00000 -0.00377 -0.00377 2.42521 D19 -0.00128 0.00001 0.00000 0.00085 0.00085 -0.00043 D20 -2.64090 -0.00001 0.00000 0.00204 0.00204 -2.63886 D21 1.85013 0.00002 0.00000 0.00191 0.00191 1.85204 D22 1.84211 0.00000 0.00000 0.00315 0.00315 1.84526 D23 2.63588 0.00002 0.00000 0.00162 0.00163 2.63750 D24 -0.00374 0.00000 0.00000 0.00282 0.00282 -0.00092 D25 -1.79589 0.00003 0.00000 0.00269 0.00269 -1.79320 D26 -1.80392 0.00001 0.00000 0.00393 0.00393 -1.79999 D27 -1.85539 0.00002 0.00000 0.00180 0.00181 -1.85359 D28 1.78818 0.00001 0.00000 0.00300 0.00300 1.79117 D29 -0.00398 0.00003 0.00000 0.00287 0.00287 -0.00111 D30 -0.01200 0.00002 0.00000 0.00411 0.00411 -0.00789 D31 -1.85074 0.00000 0.00000 0.00275 0.00275 -1.84800 D32 1.79282 -0.00001 0.00000 0.00394 0.00394 1.79676 D33 0.00067 0.00001 0.00000 0.00381 0.00381 0.00448 D34 -0.00736 0.00000 0.00000 0.00505 0.00505 -0.00230 D35 -2.97668 0.00009 0.00000 -0.00149 -0.00149 -2.97817 D36 -0.86859 0.00001 0.00000 -0.00191 -0.00191 -0.87050 D37 -1.03337 0.00007 0.00000 -0.00185 -0.00185 -1.03522 D38 1.07472 -0.00001 0.00000 -0.00227 -0.00227 1.07246 D39 0.01073 -0.00001 0.00000 -0.00042 -0.00042 0.01031 D40 -3.12783 -0.00001 0.00000 -0.00057 -0.00057 -3.12840 D41 1.55724 -0.00001 0.00000 0.00270 0.00270 1.55994 D42 2.68395 0.00000 0.00000 -0.00161 -0.00161 2.68234 D43 -0.45461 0.00000 0.00000 -0.00176 -0.00176 -0.45637 D44 -2.05273 0.00000 0.00000 0.00151 0.00151 -2.05121 D45 -1.93791 0.00001 0.00000 -0.00082 -0.00082 -1.93873 D46 1.20671 0.00001 0.00000 -0.00097 -0.00097 1.20574 D47 -0.39140 0.00001 0.00000 0.00230 0.00230 -0.38910 D48 -2.34425 0.00001 0.00000 -0.00134 -0.00134 -2.34559 D49 0.80037 0.00001 0.00000 -0.00149 -0.00149 0.79888 D50 -0.79774 0.00001 0.00000 0.00178 0.00178 -0.79596 D51 1.03953 0.00003 0.00000 -0.00230 -0.00230 1.03723 D52 -1.06823 0.00000 0.00000 -0.00234 -0.00234 -1.07058 D53 2.98217 0.00001 0.00000 -0.00215 -0.00215 2.98002 D54 0.87441 -0.00002 0.00000 -0.00220 -0.00220 0.87221 D55 -0.01609 0.00000 0.00000 -0.00022 -0.00022 -0.01631 D56 3.12312 0.00001 0.00000 -0.00010 -0.00010 3.12302 D57 -1.61787 0.00001 0.00000 -0.00123 -0.00123 -1.61910 D58 -0.06447 -0.00003 0.00000 -0.00410 -0.00410 -0.06857 D59 1.83755 0.00000 0.00000 -0.00382 -0.00382 1.83373 D60 -2.41851 -0.00002 0.00000 -0.00387 -0.00387 -2.42238 D61 1.19800 -0.00003 0.00000 -0.00154 -0.00154 1.19646 D62 -1.77494 -0.00001 0.00000 -0.00076 -0.00076 -1.77570 D63 1.63495 -0.00003 0.00000 -0.00202 -0.00202 1.63293 D64 -1.33799 0.00000 0.00000 -0.00124 -0.00124 -1.33923 D65 2.94998 -0.00004 0.00000 -0.00127 -0.00127 2.94871 D66 -0.02296 -0.00001 0.00000 -0.00048 -0.00048 -0.02345 D67 -0.59918 -0.00001 0.00000 -0.00089 -0.00089 -0.60007 D68 2.71106 0.00002 0.00000 -0.00011 -0.00011 2.71096 D69 3.02673 0.00000 0.00000 -0.00139 -0.00139 3.02534 D70 1.01365 -0.00001 0.00000 -0.00150 -0.00150 1.01215 D71 -1.15001 0.00000 0.00000 -0.00117 -0.00117 -1.15118 D72 2.93501 0.00000 0.00000 -0.00014 -0.00014 2.93486 D73 0.92193 -0.00001 0.00000 -0.00025 -0.00025 0.92168 D74 -1.24174 0.00000 0.00000 0.00008 0.00008 -1.24165 D75 -1.52992 -0.00004 0.00000 -0.00192 -0.00192 -1.53184 D76 2.74019 -0.00005 0.00000 -0.00203 -0.00203 2.73816 D77 0.57652 -0.00004 0.00000 -0.00169 -0.00169 0.57483 D78 1.22246 -0.00001 0.00000 -0.00174 -0.00174 1.22071 D79 -0.79062 -0.00002 0.00000 -0.00185 -0.00185 -0.79247 D80 -2.95429 -0.00002 0.00000 -0.00152 -0.00152 -2.95580 D81 -0.00177 0.00003 0.00000 0.00169 0.00169 -0.00008 D82 -2.97390 0.00001 0.00000 0.00076 0.00076 -2.97314 D83 2.97187 0.00001 0.00000 0.00087 0.00087 2.97274 D84 -0.00026 -0.00002 0.00000 -0.00007 -0.00007 -0.00033 D85 -1.19551 -0.00002 0.00000 -0.00100 -0.00100 -1.19651 D86 -1.63124 -0.00001 0.00000 -0.00143 -0.00143 -1.63267 D87 -2.94753 -0.00003 0.00000 -0.00172 -0.00172 -2.94925 D88 0.59968 -0.00002 0.00000 -0.00006 -0.00006 0.59962 D89 1.77596 0.00000 0.00000 -0.00006 -0.00005 1.77591 D90 1.34023 0.00001 0.00000 -0.00049 -0.00049 1.33974 D91 0.02394 -0.00001 0.00000 -0.00078 -0.00078 0.02316 D92 -2.71203 0.00000 0.00000 0.00088 0.00088 -2.71115 D93 1.15317 0.00002 0.00000 -0.00097 -0.00097 1.15220 D94 -3.02333 0.00002 0.00000 -0.00110 -0.00110 -3.02444 D95 -1.01005 0.00002 0.00000 -0.00126 -0.00126 -1.01131 D96 1.24142 0.00002 0.00000 0.00025 0.00025 1.24167 D97 -2.93508 0.00002 0.00000 0.00012 0.00012 -2.93496 D98 -0.92180 0.00001 0.00000 -0.00004 -0.00004 -0.92184 D99 -0.57074 -0.00003 0.00000 -0.00247 -0.00247 -0.57321 D100 1.53595 -0.00003 0.00000 -0.00261 -0.00261 1.53334 D101 -2.73396 -0.00004 0.00000 -0.00276 -0.00276 -2.73672 D102 2.95836 -0.00002 0.00000 -0.00093 -0.00093 2.95744 D103 -1.21814 -0.00002 0.00000 -0.00106 -0.00106 -1.21920 D104 0.79514 -0.00002 0.00000 -0.00122 -0.00122 0.79393 D105 -0.74399 0.00000 0.00000 0.00242 0.00242 -0.74157 D106 -2.76839 0.00000 0.00000 0.00235 0.00235 -2.76604 D107 1.45424 0.00000 0.00000 0.00234 0.00234 1.45658 D108 -0.00395 0.00000 0.00000 0.00288 0.00288 -0.00106 D109 -2.09229 0.00000 0.00000 0.00284 0.00284 -2.08945 D110 2.16168 0.00001 0.00000 0.00283 0.00283 2.16451 D111 2.08444 -0.00001 0.00000 0.00294 0.00294 2.08737 D112 -0.00390 -0.00001 0.00000 0.00289 0.00289 -0.00101 D113 -2.03312 0.00000 0.00000 0.00288 0.00288 -2.03024 D114 -2.16925 -0.00001 0.00000 0.00277 0.00278 -2.16647 D115 2.02560 -0.00001 0.00000 0.00273 0.00273 2.02833 D116 -0.00362 0.00000 0.00000 0.00272 0.00272 -0.00090 D117 0.73723 0.00002 0.00000 0.00248 0.00248 0.73971 D118 -1.46100 -0.00001 0.00000 0.00236 0.00236 -1.45864 D119 2.76169 0.00001 0.00000 0.00244 0.00244 2.76414 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.008142 0.001800 NO RMS Displacement 0.001635 0.001200 NO Predicted change in Energy=-1.008187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396347 1.140678 -0.283548 2 6 0 0.243370 0.703583 -1.116794 3 6 0 0.244572 -0.706531 -1.114464 4 6 0 1.398613 -1.138974 -0.280311 5 1 0 -0.134638 1.343828 -1.917365 6 1 0 -0.133074 -1.350074 -1.912559 7 8 0 2.061827 0.002229 0.214581 8 8 0 1.864055 2.220572 0.040164 9 8 0 1.868625 -2.217000 0.046274 10 6 0 -1.389964 1.354502 0.155604 11 6 0 -2.344244 0.694226 -0.617674 12 6 0 -2.342311 -0.702525 -0.614385 13 6 0 -1.386208 -1.356437 0.161873 14 1 0 -1.234968 2.440224 0.045537 15 1 0 -2.970701 1.247986 -1.331657 16 1 0 -2.967462 -1.261392 -1.325538 17 1 0 -1.228512 -2.442346 0.057315 18 6 0 -0.953327 0.763729 1.451584 19 1 0 -1.662368 1.133697 2.244443 20 1 0 0.063727 1.151134 1.732570 21 6 0 -0.950448 -0.758330 1.454832 22 1 0 -1.657324 -1.127451 2.250025 23 1 0 0.068289 -1.140747 1.736538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488189 0.000000 3 C 2.330061 1.410116 0.000000 4 C 2.279655 2.330088 1.488163 0.000000 5 H 2.248231 1.092574 2.234373 3.345910 0.000000 6 H 3.346140 2.234382 1.092575 2.248302 2.693907 7 O 1.409631 2.360347 2.360321 1.409650 3.342086 8 O 1.220538 2.503284 3.538902 3.406742 2.931788 9 O 3.406733 3.538925 2.503274 1.220536 4.533039 10 C 2.828800 2.170363 2.921068 3.766113 2.423460 11 C 3.781928 2.635328 2.985111 4.181317 2.644529 12 C 4.181437 2.985850 2.634778 3.781085 3.280112 13 C 3.765182 2.921335 2.170451 2.828082 3.630577 14 H 2.953123 2.559769 3.665611 4.455624 2.503157 15 H 4.492345 3.266925 3.768991 5.088597 2.897498 16 H 5.089058 3.770165 3.266433 4.491113 3.893882 17 H 4.454675 3.666312 2.560488 2.952042 4.408065 18 C 2.945122 2.834125 3.190803 3.485880 3.515193 19 H 3.968189 3.887769 4.278448 4.572638 4.438328 20 H 2.416758 2.889887 3.404295 3.328393 3.660397 21 C 3.483625 3.189930 2.834085 2.945114 4.056640 22 H 4.570373 4.277943 3.887695 3.967554 5.078674 23 H 3.324062 3.402016 2.889262 2.416081 4.423268 6 7 8 9 10 6 H 0.000000 7 O 3.342310 0.000000 8 O 4.533340 2.233961 0.000000 9 O 2.931789 2.233972 4.437579 0.000000 10 C 3.629298 3.707692 3.369280 4.835906 0.000000 11 C 3.277981 4.537065 4.524629 5.163751 1.394479 12 C 2.642972 4.536550 5.163957 4.523503 2.393994 13 C 2.423562 3.706440 4.834669 3.368660 2.710949 14 H 4.406208 4.103809 3.106802 5.596608 1.102239 15 H 3.890950 5.410092 5.118856 6.109329 2.173021 16 H 2.895896 5.409477 6.110055 5.116912 3.394875 17 H 2.504685 4.102073 5.595272 3.105344 3.801550 18 C 4.056899 3.346821 3.471619 4.338554 1.489708 19 H 5.078240 4.389782 4.298349 5.341070 2.118067 20 H 4.425125 2.759833 2.692419 4.176790 2.154390 21 C 3.515335 3.345216 4.335502 3.472596 2.518973 22 H 4.438468 4.387630 5.337870 4.298366 3.258553 23 H 3.660638 2.756255 4.171442 2.693794 3.294256 11 12 13 14 15 11 C 0.000000 12 C 1.396757 0.000000 13 C 2.393898 1.394385 0.000000 14 H 2.172292 3.396848 3.801453 0.000000 15 H 1.099487 2.171140 3.394742 2.516121 0.000000 16 H 2.171155 1.099493 2.172967 4.310840 2.509387 17 H 3.396845 2.172258 1.102269 4.882588 4.310803 18 C 2.494255 2.889187 2.519096 2.206111 3.471417 19 H 2.974862 3.465102 3.257934 2.593236 3.809631 20 H 3.395693 3.838393 3.295044 2.488864 4.313539 21 C 2.889268 2.494405 1.489753 3.506824 3.983874 22 H 3.466131 2.975670 2.118093 4.215028 4.494008 23 H 3.837936 3.395566 2.154450 4.169091 4.935112 16 17 18 19 20 16 H 0.000000 17 H 2.516125 0.000000 18 C 3.983749 3.506939 0.000000 19 H 4.492714 4.214242 1.126162 0.000000 20 H 4.935626 4.170066 1.124025 1.800478 0.000000 21 C 3.471581 2.205965 1.522065 2.170272 2.179848 22 H 3.810387 2.592451 2.170180 2.261160 2.902021 23 H 4.313542 2.489104 2.179891 2.902798 2.291889 21 22 23 21 C 0.000000 22 H 1.126169 0.000000 23 H 1.124022 1.800440 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424655 1.140026 -0.238582 2 6 0 0.292033 0.704796 -1.100237 3 6 0 0.292270 -0.705320 -1.099738 4 6 0 1.425374 -1.139629 -0.238297 5 1 0 -0.065953 1.346339 -1.908932 6 1 0 -0.066240 -1.347568 -1.907642 7 8 0 2.077072 0.000480 0.274105 8 8 0 1.885035 2.219181 0.097849 9 8 0 1.886598 -2.218397 0.098216 10 6 0 -1.371388 1.355160 0.132862 11 6 0 -2.306975 0.696537 -0.664299 12 6 0 -2.306022 -0.700219 -0.662805 13 6 0 -1.369530 -1.355787 0.135645 14 1 0 -1.213058 2.440920 0.028034 15 1 0 -2.915501 1.251650 -1.392596 16 1 0 -2.914027 -1.257736 -1.389709 17 1 0 -1.210033 -2.441665 0.033527 18 6 0 -0.966824 0.762404 1.438311 19 1 0 -1.694727 1.131818 2.214154 20 1 0 0.043333 1.148755 1.744494 21 6 0 -0.965005 -0.759659 1.439621 22 1 0 -1.691277 -1.129338 2.216875 23 1 0 0.046322 -1.143131 1.745550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200276 0.8809167 0.6754660 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5630888740 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504197594163E-01 A.U. after 12 cycles Convg = 0.3748D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010139 0.000000655 -0.000007706 2 6 -0.000030916 -0.000015648 0.000025482 3 6 0.000001040 -0.000012010 0.000006472 4 6 0.000009421 0.000007469 0.000005519 5 1 -0.000007181 0.000002734 0.000002656 6 1 0.000017391 -0.000000585 -0.000005575 7 8 0.000000402 -0.000004901 -0.000000649 8 8 -0.000000856 -0.000004032 -0.000000118 9 8 -0.000001896 0.000002793 0.000000554 10 6 -0.000086825 -0.000031363 -0.000094672 11 6 0.000077150 0.000043770 0.000015344 12 6 -0.000002247 0.000018985 0.000015042 13 6 -0.000017868 -0.000019174 -0.000001591 14 1 -0.000010960 0.000005122 0.000013224 15 1 -0.000004926 -0.000000471 0.000009116 16 1 0.000001389 0.000002635 0.000004466 17 1 0.000006966 0.000013321 -0.000015965 18 6 0.000047723 0.000002323 0.000008011 19 1 -0.000000436 -0.000000601 0.000000622 20 1 0.000000132 -0.000001165 0.000003613 21 6 -0.000007776 -0.000007665 0.000016022 22 1 -0.000000018 -0.000004473 -0.000000702 23 1 0.000000151 0.000002282 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094672 RMS 0.000022002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082763 RMS 0.000007424 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04022 -0.00014 0.00278 0.00463 0.00582 Eigenvalues --- 0.00767 0.00970 0.00979 0.01274 0.01298 Eigenvalues --- 0.01352 0.01635 0.01737 0.01822 0.01911 Eigenvalues --- 0.02108 0.02190 0.02337 0.02438 0.02799 Eigenvalues --- 0.03048 0.03153 0.03511 0.03681 0.03769 Eigenvalues --- 0.04828 0.05199 0.05201 0.05805 0.05967 Eigenvalues --- 0.06314 0.07541 0.08122 0.09952 0.10477 Eigenvalues --- 0.10645 0.11268 0.11787 0.14872 0.18896 Eigenvalues --- 0.23639 0.25262 0.25521 0.26968 0.27775 Eigenvalues --- 0.27921 0.28802 0.28935 0.31057 0.31524 Eigenvalues --- 0.33057 0.34827 0.34902 0.35997 0.36693 Eigenvalues --- 0.38036 0.38818 0.41630 0.48974 0.55889 Eigenvalues --- 0.67300 1.17445 1.18319 Eigenvectors required to have negative eigenvalues: R7 R11 R8 R12 R16 1 -0.41887 -0.38424 -0.24010 -0.21947 -0.18912 R17 D23 D20 D10 D68 1 -0.17212 -0.15457 0.15202 0.14426 -0.14034 RFO step: Lambda0=4.961138445D-11 Lambda=-1.36627172D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05348000 RMS(Int)= 0.00217133 Iteration 2 RMS(Cart)= 0.00218178 RMS(Int)= 0.00102196 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00102196 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81227 0.00001 0.00000 0.00020 -0.00012 2.81215 R2 2.66382 0.00000 0.00000 -0.00030 -0.00065 2.66317 R3 2.30648 0.00000 0.00000 -0.00029 -0.00029 2.30619 R4 4.56701 0.00000 0.00000 -0.03467 -0.03418 4.53283 R5 2.66473 -0.00001 0.00000 -0.00882 -0.00975 2.65498 R6 2.06467 0.00001 0.00000 0.00136 0.00253 2.06719 R7 4.10139 -0.00001 0.00000 -0.02255 -0.02472 4.07667 R8 4.83726 0.00001 0.00000 -0.02191 -0.02203 4.81523 R9 2.81222 0.00001 0.00000 0.00075 0.00029 2.81251 R10 2.06467 -0.00001 0.00000 -0.00035 0.00094 2.06560 R11 4.10156 0.00000 0.00000 0.03320 0.03106 4.13262 R12 4.83862 -0.00001 0.00000 0.02270 0.02252 4.86114 R13 2.66385 -0.00001 0.00000 0.00187 0.00134 2.66519 R14 2.30648 0.00000 0.00000 0.00004 0.00004 2.30651 R15 4.56573 0.00000 0.00000 0.03968 0.04035 4.60608 R16 4.57968 -0.00001 0.00000 0.02822 0.02826 4.60793 R17 4.57987 0.00001 0.00000 -0.03259 -0.03249 4.54738 R18 2.63518 -0.00008 0.00000 -0.01388 -0.01378 2.62141 R19 2.08293 0.00000 0.00000 0.00268 0.00401 2.08694 R20 2.81514 0.00003 0.00000 0.00275 0.00301 2.81815 R21 2.63949 0.00000 0.00000 0.00198 0.00224 2.64173 R22 2.07773 0.00000 0.00000 0.00095 0.00095 2.07868 R23 2.63501 0.00000 0.00000 0.00404 0.00418 2.63918 R24 2.07774 -0.00001 0.00000 -0.00003 -0.00003 2.07771 R25 2.08299 0.00000 0.00000 -0.00137 -0.00008 2.08290 R26 2.81522 0.00000 0.00000 -0.00412 -0.00377 2.81146 R27 2.12814 0.00000 0.00000 -0.00027 -0.00027 2.12787 R28 2.12410 0.00000 0.00000 0.00055 0.00131 2.12541 R29 2.87629 0.00000 0.00000 -0.00087 0.00036 2.87665 R30 2.12815 0.00000 0.00000 0.00043 0.00043 2.12858 R31 2.12409 0.00000 0.00000 -0.00005 0.00068 2.12477 A1 1.90330 0.00000 0.00000 -0.00240 -0.00284 1.90045 A2 2.35357 0.00000 0.00000 -0.00053 -0.00120 2.35236 A3 1.61196 0.00000 0.00000 0.00281 0.00034 1.61230 A4 2.02632 0.00000 0.00000 0.00293 0.00404 2.03036 A5 1.53981 0.00000 0.00000 -0.11001 -0.11025 1.42956 A6 1.55701 0.00000 0.00000 0.08234 0.08379 1.64080 A7 1.86724 0.00000 0.00000 0.00384 0.00384 1.87108 A8 2.10157 0.00000 0.00000 -0.00059 -0.00088 2.10069 A9 1.73829 0.00001 0.00000 -0.03440 -0.03505 1.70324 A10 1.56473 0.00000 0.00000 -0.06491 -0.06506 1.49968 A11 2.19876 0.00000 0.00000 0.00155 0.00230 2.20107 A12 1.87505 0.00001 0.00000 -0.00613 -0.00778 1.86728 A13 2.31608 0.00001 0.00000 -0.00378 -0.00754 2.30854 A14 1.30295 0.00000 0.00000 0.05197 0.05284 1.35579 A15 1.86730 0.00000 0.00000 -0.00054 -0.00031 1.86699 A16 2.19878 0.00000 0.00000 0.00299 0.00353 2.20231 A17 1.87524 0.00000 0.00000 0.00721 0.00563 1.88088 A18 2.31609 0.00000 0.00000 0.00549 0.00202 2.31811 A19 2.10172 0.00000 0.00000 -0.00096 -0.00123 2.10049 A20 1.73760 0.00000 0.00000 0.02846 0.02764 1.76524 A21 1.56343 0.00000 0.00000 0.05625 0.05601 1.61943 A22 1.30376 0.00000 0.00000 -0.05817 -0.05730 1.24647 A23 1.90327 0.00000 0.00000 -0.00040 -0.00084 1.90244 A24 2.35360 0.00000 0.00000 0.00177 0.00130 2.35490 A25 1.61194 0.00000 0.00000 0.00124 -0.00103 1.61091 A26 2.02631 0.00000 0.00000 -0.00137 -0.00047 2.02584 A27 1.53737 0.00000 0.00000 0.10081 0.10052 1.63789 A28 1.55882 0.00000 0.00000 -0.07484 -0.07324 1.48558 A29 1.88352 0.00000 0.00000 -0.00061 -0.00025 1.88327 A30 1.61871 0.00000 0.00000 -0.01620 -0.01647 1.60224 A31 1.74214 -0.00001 0.00000 0.01406 0.01282 1.75496 A32 1.44855 0.00000 0.00000 -0.04810 -0.04734 1.40121 A33 1.41626 0.00001 0.00000 0.03011 0.03067 1.44694 A34 2.20256 -0.00001 0.00000 0.01783 0.01522 2.21778 A35 2.10279 0.00000 0.00000 0.00530 0.00460 2.10739 A36 2.08888 0.00001 0.00000 0.00995 0.01043 2.09931 A37 2.02226 -0.00001 0.00000 -0.01329 -0.01271 2.00955 A38 2.06149 0.00001 0.00000 -0.00342 -0.00366 2.05783 A39 2.10776 0.00000 0.00000 0.00414 0.00428 2.11205 A40 2.10130 0.00000 0.00000 -0.00086 -0.00088 2.10042 A41 2.06147 0.00001 0.00000 0.00381 0.00362 2.06509 A42 2.10132 0.00000 0.00000 -0.00348 -0.00353 2.09779 A43 2.10781 0.00000 0.00000 -0.00131 -0.00122 2.10659 A44 1.61821 -0.00001 0.00000 0.00244 0.00212 1.62033 A45 1.74201 0.00000 0.00000 -0.01236 -0.01352 1.72849 A46 1.44729 0.00000 0.00000 0.03422 0.03499 1.48227 A47 1.41762 -0.00001 0.00000 -0.03421 -0.03370 1.38392 A48 2.20257 0.00000 0.00000 -0.01548 -0.01820 2.18437 A49 2.10283 0.00001 0.00000 -0.00081 -0.00161 2.10122 A50 2.08915 -0.00001 0.00000 -0.00342 -0.00293 2.08622 A51 2.02195 0.00000 0.00000 0.00939 0.00993 2.03187 A52 1.87304 0.00000 0.00000 0.00086 0.00153 1.87457 A53 1.92410 0.00001 0.00000 -0.00169 -0.00295 1.92115 A54 1.98120 0.00000 0.00000 0.00520 0.00440 1.98560 A55 1.85507 0.00000 0.00000 0.00066 0.00082 1.85589 A56 1.90520 0.00000 0.00000 -0.00228 -0.00203 1.90317 A57 1.92028 0.00000 0.00000 -0.00293 -0.00190 1.91838 A58 1.86387 0.00000 0.00000 0.02306 0.01989 1.88377 A59 1.98130 -0.00001 0.00000 -0.00530 -0.00601 1.97529 A60 1.87301 0.00000 0.00000 -0.00062 0.00002 1.87304 A61 1.92413 0.00000 0.00000 0.00027 -0.00111 1.92302 A62 1.90507 0.00000 0.00000 0.00084 0.00101 1.90608 A63 1.92034 0.00000 0.00000 0.00577 0.00684 1.92718 A64 1.85502 0.00000 0.00000 -0.00086 -0.00060 1.85442 A65 1.86458 0.00000 0.00000 -0.02504 -0.02831 1.83627 D1 -0.00958 0.00000 0.00000 -0.02260 -0.02248 -0.03206 D2 -2.68120 0.00000 0.00000 -0.03218 -0.03326 -2.71446 D3 1.93951 0.00000 0.00000 -0.04173 -0.04342 1.89609 D4 2.34684 0.00000 0.00000 -0.05322 -0.05508 2.29177 D5 3.12908 0.00000 0.00000 -0.02605 -0.02473 3.10435 D6 0.45746 0.00000 0.00000 -0.03563 -0.03551 0.42195 D7 -1.20501 0.00000 0.00000 -0.04518 -0.04567 -1.25069 D8 -0.79768 0.00000 0.00000 -0.05667 -0.05733 -0.85501 D9 -1.56179 0.00000 0.00000 0.09297 0.09405 -1.46774 D10 2.04977 0.00000 0.00000 0.08339 0.08327 2.13304 D11 0.38730 0.00000 0.00000 0.07384 0.07311 0.46041 D12 0.79463 0.00000 0.00000 0.06234 0.06145 0.85608 D13 0.01603 0.00000 0.00000 0.01352 0.01328 0.02931 D14 -3.12324 0.00000 0.00000 0.01625 0.01507 -3.10817 D15 1.61969 0.00000 0.00000 -0.02136 -0.02393 1.59576 D16 0.07150 0.00000 0.00000 -0.12600 -0.12692 -0.05542 D17 -1.83090 0.00000 0.00000 -0.11992 -0.12247 -1.95337 D18 2.42521 0.00000 0.00000 -0.12282 -0.12084 2.30437 D19 -0.00043 0.00000 0.00000 0.02185 0.02185 0.02142 D20 -2.63886 0.00001 0.00000 0.01935 0.01841 -2.62045 D21 1.85204 0.00000 0.00000 0.05659 0.05528 1.90732 D22 1.84526 0.00001 0.00000 0.10761 0.10674 1.95199 D23 2.63750 0.00000 0.00000 0.03143 0.03237 2.66987 D24 -0.00092 0.00000 0.00000 0.02893 0.02892 0.02800 D25 -1.79320 0.00000 0.00000 0.06617 0.06580 -1.72741 D26 -1.79999 0.00000 0.00000 0.11719 0.11725 -1.68274 D27 -1.85359 0.00000 0.00000 0.06146 0.06272 -1.79086 D28 1.79117 0.00000 0.00000 0.05896 0.05928 1.85045 D29 -0.00111 0.00000 0.00000 0.09621 0.09615 0.09504 D30 -0.00789 0.00000 0.00000 0.14722 0.14761 0.13971 D31 -1.84800 0.00000 0.00000 0.11603 0.11669 -1.73131 D32 1.79676 0.00000 0.00000 0.11353 0.11325 1.91001 D33 0.00448 0.00000 0.00000 0.15078 0.15012 0.15460 D34 -0.00230 0.00000 0.00000 0.20179 0.20157 0.19927 D35 -2.97817 0.00000 0.00000 -0.08020 -0.07976 -3.05793 D36 -0.87050 0.00000 0.00000 -0.07147 -0.07091 -0.94141 D37 -1.03522 0.00000 0.00000 -0.09174 -0.09145 -1.12666 D38 1.07246 0.00000 0.00000 -0.08301 -0.08260 0.98986 D39 0.01031 0.00000 0.00000 -0.01434 -0.01444 -0.00412 D40 -3.12840 0.00000 0.00000 -0.01156 -0.01279 -3.14119 D41 1.55994 0.00000 0.00000 0.09277 0.09162 1.65156 D42 2.68234 0.00000 0.00000 -0.01065 -0.00960 2.67274 D43 -0.45637 0.00000 0.00000 -0.00786 -0.00796 -0.46433 D44 -2.05121 0.00000 0.00000 0.09646 0.09645 -1.95476 D45 -1.93873 0.00000 0.00000 -0.03328 -0.03167 -1.97040 D46 1.20574 0.00000 0.00000 -0.03050 -0.03003 1.17571 D47 -0.38910 0.00000 0.00000 0.07383 0.07439 -0.31472 D48 -2.34559 0.00000 0.00000 -0.04402 -0.04227 -2.38786 D49 0.79888 0.00000 0.00000 -0.04124 -0.04063 0.75825 D50 -0.79596 0.00000 0.00000 0.06309 0.06379 -0.73217 D51 1.03723 -0.00002 0.00000 -0.08697 -0.08716 0.95007 D52 -1.07058 -0.00001 0.00000 -0.08206 -0.08254 -1.15312 D53 2.98002 -0.00002 0.00000 -0.07391 -0.07423 2.90579 D54 0.87221 0.00000 0.00000 -0.06900 -0.06961 0.80260 D55 -0.01631 0.00000 0.00000 0.00013 0.00030 -0.01600 D56 3.12302 0.00000 0.00000 -0.00206 -0.00099 3.12202 D57 -1.61910 0.00000 0.00000 -0.03591 -0.03340 -1.65249 D58 -0.06857 0.00000 0.00000 -0.12587 -0.12486 -0.19343 D59 1.83373 0.00000 0.00000 -0.12308 -0.12082 1.71292 D60 -2.42238 0.00000 0.00000 -0.12422 -0.12554 -2.54792 D61 1.19646 0.00000 0.00000 0.02067 0.01935 1.21581 D62 -1.77570 -0.00001 0.00000 0.02174 0.02120 -1.75450 D63 1.63293 0.00000 0.00000 0.00603 0.00404 1.63697 D64 -1.33923 -0.00001 0.00000 0.00709 0.00589 -1.33334 D65 2.94871 0.00001 0.00000 0.00968 0.00876 2.95747 D66 -0.02345 0.00000 0.00000 0.01075 0.01061 -0.01284 D67 -0.60007 0.00001 0.00000 0.01215 0.01246 -0.58761 D68 2.71096 0.00000 0.00000 0.01321 0.01430 2.72526 D69 3.02534 0.00000 0.00000 -0.03669 -0.03652 2.98882 D70 1.01215 0.00000 0.00000 -0.03706 -0.03680 0.97535 D71 -1.15118 -0.00001 0.00000 -0.03573 -0.03527 -1.18644 D72 2.93486 0.00000 0.00000 0.00283 0.00282 2.93769 D73 0.92168 0.00000 0.00000 0.00245 0.00254 0.92421 D74 -1.24165 -0.00001 0.00000 0.00378 0.00408 -1.23758 D75 -1.53184 0.00000 0.00000 -0.04469 -0.04540 -1.57724 D76 2.73816 0.00000 0.00000 -0.04507 -0.04568 2.69248 D77 0.57483 0.00000 0.00000 -0.04373 -0.04415 0.53068 D78 1.22071 0.00000 0.00000 -0.03843 -0.03834 1.18237 D79 -0.79247 0.00000 0.00000 -0.03881 -0.03862 -0.83110 D80 -2.95580 -0.00001 0.00000 -0.03747 -0.03708 -2.99289 D81 -0.00008 0.00000 0.00000 0.01115 0.01114 0.01106 D82 -2.97314 0.00000 0.00000 0.01779 0.01852 -2.95462 D83 2.97274 0.00000 0.00000 0.01060 0.00983 2.98256 D84 -0.00033 0.00000 0.00000 0.01724 0.01721 0.01688 D85 -1.19651 0.00000 0.00000 0.01371 0.01488 -1.18163 D86 -1.63267 0.00000 0.00000 -0.00194 0.00015 -1.63253 D87 -2.94925 0.00001 0.00000 0.01676 0.01754 -2.93171 D88 0.59962 0.00000 0.00000 0.00015 -0.00012 0.59950 D89 1.77591 0.00000 0.00000 0.00683 0.00723 1.78313 D90 1.33974 0.00000 0.00000 -0.00882 -0.00750 1.33223 D91 0.02316 0.00001 0.00000 0.00988 0.00989 0.03305 D92 -2.71115 0.00000 0.00000 -0.00673 -0.00777 -2.71892 D93 1.15220 0.00000 0.00000 -0.03772 -0.03819 1.11401 D94 -3.02444 0.00000 0.00000 -0.04038 -0.04062 -3.06506 D95 -1.01131 0.00000 0.00000 -0.04161 -0.04190 -1.05321 D96 1.24167 0.00000 0.00000 0.00272 0.00235 1.24403 D97 -2.93496 0.00000 0.00000 0.00006 -0.00008 -2.93504 D98 -0.92184 0.00001 0.00000 -0.00117 -0.00136 -0.92319 D99 -0.57321 0.00001 0.00000 -0.03222 -0.03182 -0.60503 D100 1.53334 0.00001 0.00000 -0.03489 -0.03426 1.49908 D101 -2.73672 0.00001 0.00000 -0.03612 -0.03553 -2.77225 D102 2.95744 0.00000 0.00000 -0.04595 -0.04633 2.91110 D103 -1.21920 0.00000 0.00000 -0.04861 -0.04877 -1.26796 D104 0.79393 0.00000 0.00000 -0.04984 -0.05004 0.74389 D105 -0.74157 0.00000 0.00000 0.09293 0.09297 -0.64860 D106 -2.76604 0.00000 0.00000 0.09241 0.09220 -2.67384 D107 1.45658 0.00000 0.00000 0.09629 0.09514 1.55173 D108 -0.00106 0.00001 0.00000 0.05391 0.05382 0.05276 D109 -2.08945 0.00001 0.00000 0.05754 0.05697 -2.03248 D110 2.16451 0.00001 0.00000 0.05483 0.05320 2.21771 D111 2.08737 0.00000 0.00000 0.05677 0.05720 2.14457 D112 -0.00101 0.00000 0.00000 0.06041 0.06034 0.05933 D113 -2.03024 0.00000 0.00000 0.05769 0.05658 -1.97366 D114 -2.16647 0.00000 0.00000 0.05458 0.05594 -2.11053 D115 2.02833 0.00000 0.00000 0.05822 0.05908 2.08741 D116 -0.00090 0.00000 0.00000 0.05550 0.05532 0.05442 D117 0.73971 0.00000 0.00000 0.09510 0.09464 0.83435 D118 -1.45864 0.00000 0.00000 0.09756 0.09825 -1.36040 D119 2.76414 0.00000 0.00000 0.09403 0.09378 2.85791 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.248860 0.001800 NO RMS Displacement 0.053518 0.001200 NO Predicted change in Energy=-4.901067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.369142 1.196090 -0.344522 2 6 0 0.222290 0.689948 -1.146438 3 6 0 0.259472 -0.713179 -1.085190 4 6 0 1.413161 -1.079788 -0.219345 5 1 0 -0.186984 1.288914 -1.965204 6 1 0 -0.092723 -1.402361 -1.857065 7 8 0 2.050945 0.099148 0.219354 8 8 0 1.819750 2.301657 -0.091527 9 8 0 1.900998 -2.129501 0.167788 10 6 0 -1.356210 1.336843 0.174066 11 6 0 -2.322193 0.719418 -0.606929 12 6 0 -2.352747 -0.678055 -0.626400 13 6 0 -1.421316 -1.372009 0.149060 14 1 0 -1.174654 2.423188 0.093441 15 1 0 -2.935236 1.298574 -1.313141 16 1 0 -2.978539 -1.207315 -1.359285 17 1 0 -1.280282 -2.456703 0.013236 18 6 0 -0.913475 0.713869 1.454636 19 1 0 -1.577258 1.114450 2.271243 20 1 0 0.131451 1.046405 1.704706 21 6 0 -0.987854 -0.806570 1.455130 22 1 0 -1.734377 -1.140869 2.229540 23 1 0 0.000516 -1.247571 1.759888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488126 0.000000 3 C 2.329220 1.404955 0.000000 4 C 2.279743 2.325863 1.488317 0.000000 5 H 2.248722 1.093912 2.232067 3.349513 0.000000 6 H 3.343170 2.232035 1.093071 2.248081 2.695095 7 O 1.409289 2.357628 2.360315 1.410360 3.346067 8 O 1.220382 2.502464 3.537099 3.408199 2.926311 9 O 3.406595 3.534762 2.504103 1.220555 4.538159 10 C 2.777820 2.157281 2.898058 3.696524 2.438414 11 C 3.731223 2.601217 2.990997 4.164161 2.593907 12 C 4.176641 2.961872 2.652435 3.809088 3.217435 13 C 3.824319 2.937928 2.186888 2.873218 3.615826 14 H 2.858055 2.548112 3.644542 4.366402 2.549528 15 H 4.413206 3.219966 3.782231 5.075584 2.824565 16 H 5.070348 3.726958 3.286946 4.539026 3.793557 17 H 4.526625 3.674775 2.572403 3.033913 4.374833 18 C 2.946159 2.838331 3.140540 3.381221 3.543131 19 H 3.940833 3.885758 4.240218 4.467697 4.462150 20 H 2.398671 2.874776 3.300916 3.140931 3.691674 21 C 3.578383 3.236073 2.831567 2.939964 4.090371 22 H 4.660365 4.310181 3.891759 3.988454 5.088629 23 H 3.503307 3.499984 2.906390 2.437433 4.510568 6 7 8 9 10 6 H 0.000000 7 O 3.340862 0.000000 8 O 4.527077 2.236324 0.000000 9 O 2.933204 2.234283 4.439483 0.000000 10 C 3.636637 3.625278 3.329883 4.756573 0.000000 11 C 3.321945 4.493530 4.463722 5.152851 1.387188 12 C 2.673362 4.551027 5.155047 4.564185 2.386136 13 C 2.406370 3.771716 4.904917 3.407626 2.709750 14 H 4.428304 3.977625 3.002572 5.494738 1.104359 15 H 3.958633 5.352491 5.010829 6.110156 2.169464 16 H 2.934921 5.430898 6.078131 5.195408 3.384651 17 H 2.453560 4.203799 5.680067 3.201795 3.797713 18 C 4.014900 3.269800 3.518837 4.202617 1.491299 19 H 5.057777 4.290098 4.304858 5.200577 2.120489 20 H 4.328154 2.605383 2.766308 3.947124 2.154147 21 C 3.482364 3.403199 4.464960 3.428245 2.524091 22 H 4.411773 4.461743 5.465360 4.294667 3.241457 23 H 3.621463 2.896749 4.397087 2.631428 3.321857 11 12 13 14 15 11 C 0.000000 12 C 1.397942 0.000000 13 C 2.399410 1.396595 0.000000 14 H 2.170299 3.394670 3.803611 0.000000 15 H 1.099990 2.172088 3.400294 2.518508 0.000000 16 H 2.170053 1.099478 2.174207 4.306387 2.506688 17 H 3.399695 2.173225 1.102225 4.881693 4.312801 18 C 2.496912 2.887848 2.512632 2.200645 3.477066 19 H 2.999142 3.494395 3.272684 2.572491 3.837423 20 H 3.386879 3.818254 3.268003 2.489502 4.309938 21 C 2.891572 2.492432 1.487759 3.510047 3.985882 22 H 3.442638 2.958543 2.116561 4.192697 4.465818 23 H 3.855625 3.399495 2.152175 4.199112 4.954291 16 17 18 19 20 16 H 0.000000 17 H 2.515723 0.000000 18 C 3.984168 3.502100 0.000000 19 H 4.531547 4.235555 1.126019 0.000000 20 H 4.913180 4.138336 1.124716 1.801466 0.000000 21 C 3.470498 2.210771 1.522257 2.168815 2.179140 22 H 3.798950 2.617179 2.171269 2.261170 2.922487 23 H 4.313424 2.480571 2.185362 2.886174 2.298372 21 22 23 21 C 0.000000 22 H 1.126394 0.000000 23 H 1.124382 1.800503 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.471630 -1.104894 -0.217207 2 6 0 -0.317171 -0.732791 -1.079345 3 6 0 -0.264992 0.670574 -1.121089 4 6 0 -1.370054 1.172192 -0.259517 5 1 0 0.031934 -1.414447 -1.860444 6 1 0 0.108879 1.278083 -1.949314 7 8 0 -2.068319 0.071481 0.278976 8 8 0 -1.983516 -2.158034 0.126599 9 8 0 -1.780883 2.276317 0.059670 10 6 0 1.252453 -1.382579 0.250286 11 6 0 2.233969 -0.886583 -0.595234 12 6 0 2.351225 0.500966 -0.718529 13 6 0 1.485948 1.307580 0.023863 14 1 0 1.001312 -2.457996 0.254126 15 1 0 2.790608 -1.553473 -1.270058 16 1 0 2.989110 0.934546 -1.502088 17 1 0 1.409375 2.386427 -0.188565 18 6 0 0.883766 -0.641484 1.490778 19 1 0 1.542747 -1.023784 2.319941 20 1 0 -0.172859 -0.887247 1.787648 21 6 0 1.052958 0.867082 1.377343 22 1 0 1.839268 1.207850 2.108341 23 1 0 0.102534 1.391551 1.670366 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200182 0.8839478 0.6772527 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8407704546 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.500238710989E-01 A.U. after 19 cycles Convg = 0.4006D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000558290 -0.000213543 0.000223487 2 6 0.001775459 0.003099208 -0.002068918 3 6 0.000892729 -0.003701570 -0.001801473 4 6 -0.000182460 -0.000309794 0.000134942 5 1 0.000222470 -0.000342096 0.000575643 6 1 0.000059049 0.000185175 0.000233954 7 8 0.000737791 0.000062298 -0.000015117 8 8 0.000038223 -0.000180906 0.000306485 9 8 0.000018895 0.000239266 -0.000080436 10 6 0.002991650 0.006015339 0.005624042 11 6 -0.004785891 -0.003145339 -0.002103392 12 6 0.002608527 -0.004168437 0.001156043 13 6 -0.004360509 0.002421867 -0.002958146 14 1 -0.000398846 -0.000675014 -0.000379573 15 1 0.000113956 -0.000128289 0.000093256 16 1 -0.000091240 -0.000150248 0.000228870 17 1 -0.000198281 0.000359412 0.000564437 18 6 0.000255887 -0.000200077 0.000336876 19 1 0.000003281 0.000115300 -0.000185295 20 1 -0.000453818 -0.000034396 0.000267965 21 6 0.000196191 -0.000030951 -0.000172714 22 1 0.000060811 0.000060797 0.000035696 23 1 -0.000062163 0.000722000 -0.000016634 ------------------------------------------------------------------- Cartesian Forces: Max 0.006015339 RMS 0.001754153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006254107 RMS 0.000657112 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 7 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04020 0.00070 0.00277 0.00469 0.00586 Eigenvalues --- 0.00765 0.00969 0.00978 0.01274 0.01297 Eigenvalues --- 0.01351 0.01633 0.01735 0.01820 0.01909 Eigenvalues --- 0.02105 0.02198 0.02336 0.02436 0.02797 Eigenvalues --- 0.03042 0.03151 0.03510 0.03676 0.03767 Eigenvalues --- 0.04816 0.05186 0.05201 0.05801 0.05942 Eigenvalues --- 0.06290 0.07522 0.08106 0.09933 0.10471 Eigenvalues --- 0.10635 0.11255 0.11758 0.14850 0.18872 Eigenvalues --- 0.23615 0.25202 0.25473 0.26931 0.27713 Eigenvalues --- 0.27903 0.28749 0.28894 0.31023 0.31499 Eigenvalues --- 0.33011 0.34807 0.34892 0.36002 0.36686 Eigenvalues --- 0.38018 0.38780 0.41699 0.48961 0.55865 Eigenvalues --- 0.67282 1.17442 1.18316 Eigenvectors required to have negative eigenvalues: R7 R11 R8 R12 R16 1 -0.41789 -0.38505 -0.23943 -0.21952 -0.19187 R17 D23 D20 D68 D10 1 -0.16936 -0.15587 0.15122 -0.14099 0.14017 RFO step: Lambda0=4.545508436D-05 Lambda=-6.77252821D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02908088 RMS(Int)= 0.00062352 Iteration 2 RMS(Cart)= 0.00061419 RMS(Int)= 0.00029961 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00029961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81215 0.00063 0.00000 -0.00010 -0.00021 2.81194 R2 2.66317 0.00019 0.00000 0.00061 0.00056 2.66373 R3 2.30619 -0.00009 0.00000 0.00029 0.00029 2.30648 R4 4.53283 0.00069 0.00000 0.01627 0.01636 4.54919 R5 2.65498 0.00276 0.00000 0.01238 0.01210 2.66708 R6 2.06719 -0.00096 0.00000 -0.00392 -0.00353 2.06366 R7 4.07667 0.00119 0.00000 0.02674 0.02609 4.10276 R8 4.81523 0.00038 0.00000 0.02783 0.02781 4.84305 R9 2.81251 0.00007 0.00000 0.00037 0.00022 2.81274 R10 2.06560 -0.00022 0.00000 -0.00137 -0.00093 2.06467 R11 4.13262 0.00099 0.00000 -0.03270 -0.03328 4.09934 R12 4.86114 0.00027 0.00000 -0.02650 -0.02656 4.83458 R13 2.66519 0.00045 0.00000 -0.00120 -0.00132 2.66387 R14 2.30651 -0.00022 0.00000 0.00000 0.00000 2.30651 R15 4.60608 -0.00006 0.00000 -0.01482 -0.01454 4.59154 R16 4.60793 0.00073 0.00000 -0.00869 -0.00876 4.59917 R17 4.54738 0.00027 0.00000 0.01399 0.01395 4.56133 R18 2.62141 0.00625 0.00000 0.01695 0.01693 2.63834 R19 2.08694 -0.00076 0.00000 -0.00501 -0.00460 2.08234 R20 2.81815 -0.00063 0.00000 -0.00310 -0.00301 2.81514 R21 2.64173 0.00122 0.00000 -0.00301 -0.00298 2.63875 R22 2.07868 -0.00019 0.00000 -0.00101 -0.00101 2.07767 R23 2.63918 -0.00387 0.00000 -0.00550 -0.00545 2.63373 R24 2.07771 -0.00003 0.00000 -0.00006 -0.00006 2.07766 R25 2.08290 -0.00041 0.00000 -0.00074 -0.00032 2.08258 R26 2.81146 0.00105 0.00000 0.00389 0.00403 2.81548 R27 2.12787 -0.00010 0.00000 0.00004 0.00004 2.12791 R28 2.12541 -0.00008 0.00000 -0.00150 -0.00128 2.12412 R29 2.87665 0.00013 0.00000 -0.00093 -0.00056 2.87609 R30 2.12858 -0.00003 0.00000 -0.00028 -0.00028 2.12830 R31 2.12477 -0.00005 0.00000 -0.00130 -0.00109 2.12368 A1 1.90045 0.00001 0.00000 0.00270 0.00258 1.90304 A2 2.35236 0.00020 0.00000 0.00157 0.00133 2.35369 A3 1.61230 -0.00005 0.00000 -0.00115 -0.00186 1.61044 A4 2.03036 -0.00021 0.00000 -0.00426 -0.00391 2.02645 A5 1.42956 0.00012 0.00000 0.06126 0.06114 1.49070 A6 1.64080 -0.00013 0.00000 -0.04606 -0.04563 1.59517 A7 1.87108 -0.00017 0.00000 -0.00309 -0.00311 1.86797 A8 2.10069 0.00013 0.00000 0.00277 0.00267 2.10336 A9 1.70324 -0.00018 0.00000 0.02148 0.02133 1.72457 A10 1.49968 0.00029 0.00000 0.04074 0.04066 1.54034 A11 2.20107 0.00017 0.00000 -0.00229 -0.00205 2.19902 A12 1.86728 -0.00015 0.00000 0.00443 0.00396 1.87124 A13 2.30854 -0.00031 0.00000 0.00351 0.00228 2.31082 A14 1.35579 -0.00015 0.00000 -0.03116 -0.03090 1.32489 A15 1.86699 -0.00056 0.00000 -0.00133 -0.00123 1.86576 A16 2.20231 0.00021 0.00000 -0.00479 -0.00466 2.19765 A17 1.88088 -0.00022 0.00000 -0.00265 -0.00309 1.87779 A18 2.31811 -0.00029 0.00000 0.00180 0.00074 2.31885 A19 2.10049 0.00043 0.00000 0.00000 -0.00017 2.10032 A20 1.76524 0.00046 0.00000 -0.01105 -0.01127 1.75397 A21 1.61943 0.00033 0.00000 -0.02857 -0.02861 1.59083 A22 1.24647 0.00005 0.00000 0.03671 0.03697 1.28343 A23 1.90244 0.00042 0.00000 0.00177 0.00164 1.90407 A24 2.35490 -0.00011 0.00000 -0.00105 -0.00117 2.35372 A25 1.61091 -0.00026 0.00000 -0.00090 -0.00150 1.60941 A26 2.02584 -0.00031 0.00000 -0.00071 -0.00046 2.02538 A27 1.63789 -0.00014 0.00000 -0.04877 -0.04878 1.58911 A28 1.48558 0.00028 0.00000 0.03701 0.03742 1.52300 A29 1.88327 0.00030 0.00000 0.00042 0.00049 1.88375 A30 1.60224 -0.00029 0.00000 0.01060 0.01048 1.61273 A31 1.75496 0.00018 0.00000 -0.01065 -0.01099 1.74397 A32 1.40121 0.00041 0.00000 0.02796 0.02813 1.42934 A33 1.44694 -0.00029 0.00000 -0.01467 -0.01445 1.43249 A34 2.21778 -0.00014 0.00000 -0.01229 -0.01298 2.20481 A35 2.10739 0.00058 0.00000 -0.00485 -0.00513 2.10226 A36 2.09931 -0.00125 0.00000 -0.00929 -0.00913 2.09018 A37 2.00955 0.00078 0.00000 0.01232 0.01255 2.02210 A38 2.05783 -0.00027 0.00000 0.00459 0.00452 2.06234 A39 2.11205 0.00015 0.00000 -0.00579 -0.00574 2.10630 A40 2.10042 0.00007 0.00000 0.00109 0.00107 2.10149 A41 2.06509 0.00019 0.00000 -0.00449 -0.00449 2.06060 A42 2.09779 0.00010 0.00000 0.00411 0.00405 2.10184 A43 2.10659 -0.00024 0.00000 0.00212 0.00209 2.10868 A44 1.62033 0.00104 0.00000 0.00697 0.00689 1.62723 A45 1.72849 -0.00059 0.00000 0.01133 0.01103 1.73952 A46 1.48227 0.00055 0.00000 -0.01264 -0.01238 1.46989 A47 1.38392 0.00009 0.00000 0.01935 0.01950 1.40342 A48 2.18437 -0.00064 0.00000 0.01516 0.01435 2.19872 A49 2.10122 -0.00038 0.00000 0.00245 0.00202 2.10324 A50 2.08622 0.00057 0.00000 -0.00021 -0.00013 2.08609 A51 2.03187 -0.00028 0.00000 -0.00978 -0.00955 2.02232 A52 1.87457 0.00000 0.00000 -0.00131 -0.00113 1.87343 A53 1.92115 0.00007 0.00000 0.00437 0.00407 1.92522 A54 1.98560 -0.00018 0.00000 -0.00353 -0.00373 1.98188 A55 1.85589 0.00006 0.00000 -0.00116 -0.00112 1.85477 A56 1.90317 0.00004 0.00000 0.00285 0.00292 1.90609 A57 1.91838 0.00003 0.00000 -0.00108 -0.00085 1.91753 A58 1.88377 0.00016 0.00000 -0.00495 -0.00577 1.87799 A59 1.97529 0.00089 0.00000 0.00524 0.00515 1.98044 A60 1.87304 -0.00032 0.00000 -0.00055 -0.00043 1.87261 A61 1.92302 0.00002 0.00000 0.00082 0.00048 1.92350 A62 1.90608 -0.00017 0.00000 -0.00164 -0.00160 1.90448 A63 1.92718 -0.00057 0.00000 -0.00497 -0.00480 1.92238 A64 1.85442 0.00011 0.00000 0.00095 0.00107 1.85549 A65 1.83627 0.00048 0.00000 0.01402 0.01309 1.84936 D1 -0.03206 0.00013 0.00000 0.01418 0.01421 -0.01785 D2 -2.71446 -0.00016 0.00000 0.02004 0.01974 -2.69472 D3 1.89609 -0.00015 0.00000 0.02633 0.02585 1.92194 D4 2.29177 -0.00013 0.00000 0.03189 0.03129 2.32306 D5 3.10435 0.00022 0.00000 0.01615 0.01654 3.12088 D6 0.42195 -0.00006 0.00000 0.02202 0.02207 0.44401 D7 -1.25069 -0.00005 0.00000 0.02830 0.02817 -1.22251 D8 -0.85501 -0.00004 0.00000 0.03386 0.03362 -0.82140 D9 -1.46774 0.00001 0.00000 -0.05016 -0.04982 -1.51756 D10 2.13304 -0.00027 0.00000 -0.04430 -0.04429 2.08875 D11 0.46041 -0.00026 0.00000 -0.03801 -0.03818 0.42223 D12 0.85608 -0.00024 0.00000 -0.03245 -0.03274 0.82334 D13 0.02931 -0.00018 0.00000 -0.01127 -0.01136 0.01796 D14 -3.10817 -0.00026 0.00000 -0.01285 -0.01321 -3.12138 D15 1.59576 -0.00020 0.00000 0.00811 0.00736 1.60311 D16 -0.05542 0.00002 0.00000 0.06561 0.06535 0.00993 D17 -1.95337 0.00000 0.00000 0.06300 0.06225 -1.89112 D18 2.30437 0.00020 0.00000 0.06107 0.06170 2.36607 D19 0.02142 -0.00002 0.00000 -0.01102 -0.01101 0.01041 D20 -2.62045 -0.00028 0.00000 0.00122 0.00095 -2.61950 D21 1.90732 0.00017 0.00000 -0.02525 -0.02558 1.88174 D22 1.95199 -0.00032 0.00000 -0.05473 -0.05507 1.89693 D23 2.66987 0.00027 0.00000 -0.01563 -0.01535 2.65452 D24 0.02800 0.00001 0.00000 -0.00339 -0.00339 0.02461 D25 -1.72741 0.00045 0.00000 -0.02985 -0.02993 -1.75734 D26 -1.68274 -0.00004 0.00000 -0.05934 -0.05941 -1.74215 D27 -1.79086 0.00031 0.00000 -0.03557 -0.03522 -1.82608 D28 1.85045 0.00005 0.00000 -0.02333 -0.02326 1.82719 D29 0.09504 0.00050 0.00000 -0.04980 -0.04980 0.04525 D30 0.13971 0.00001 0.00000 -0.07928 -0.07928 0.06043 D31 -1.73131 -0.00011 0.00000 -0.06814 -0.06785 -1.79916 D32 1.91001 -0.00037 0.00000 -0.05590 -0.05589 1.85412 D33 0.15460 0.00008 0.00000 -0.08236 -0.08243 0.07217 D34 0.19927 -0.00041 0.00000 -0.11185 -0.11191 0.08736 D35 -3.05793 0.00147 0.00000 0.04714 0.04722 -3.01071 D36 -0.94141 0.00014 0.00000 0.03851 0.03862 -0.90279 D37 -1.12666 0.00118 0.00000 0.05305 0.05313 -1.07353 D38 0.98986 -0.00016 0.00000 0.04441 0.04452 1.03438 D39 -0.00412 -0.00010 0.00000 0.00440 0.00436 0.00024 D40 -3.14119 -0.00018 0.00000 0.00396 0.00360 -3.13759 D41 1.65156 -0.00031 0.00000 -0.04748 -0.04775 1.60381 D42 2.67274 0.00009 0.00000 -0.00860 -0.00831 2.66443 D43 -0.46433 0.00001 0.00000 -0.00904 -0.00908 -0.47341 D44 -1.95476 -0.00012 0.00000 -0.06047 -0.06043 -2.01519 D45 -1.97040 0.00014 0.00000 0.01233 0.01276 -1.95764 D46 1.17571 0.00006 0.00000 0.01189 0.01200 1.18771 D47 -0.31472 -0.00007 0.00000 -0.03955 -0.03935 -0.35407 D48 -2.38786 0.00028 0.00000 0.01706 0.01761 -2.37025 D49 0.75825 0.00020 0.00000 0.01662 0.01684 0.77510 D50 -0.73217 0.00007 0.00000 -0.03481 -0.03451 -0.76668 D51 0.95007 0.00104 0.00000 0.04747 0.04746 0.99753 D52 -1.15312 0.00033 0.00000 0.04449 0.04431 -1.10881 D53 2.90579 0.00054 0.00000 0.04040 0.04034 2.94613 D54 0.80260 -0.00017 0.00000 0.03741 0.03719 0.83979 D55 -0.01600 0.00018 0.00000 0.00451 0.00456 -0.01144 D56 3.12202 0.00024 0.00000 0.00486 0.00516 3.12719 D57 -1.65249 0.00047 0.00000 0.02235 0.02304 -1.62945 D58 -0.19343 -0.00010 0.00000 0.06436 0.06453 -0.12889 D59 1.71292 0.00030 0.00000 0.06284 0.06333 1.77624 D60 -2.54792 0.00000 0.00000 0.06640 0.06603 -2.48189 D61 1.21581 -0.00024 0.00000 -0.02021 -0.02064 1.19517 D62 -1.75450 0.00002 0.00000 -0.01957 -0.01973 -1.77424 D63 1.63697 -0.00026 0.00000 -0.01237 -0.01301 1.62397 D64 -1.33334 0.00000 0.00000 -0.01173 -0.01210 -1.34544 D65 2.95747 -0.00053 0.00000 -0.01012 -0.01050 2.94697 D66 -0.01284 -0.00027 0.00000 -0.00948 -0.00960 -0.02244 D67 -0.58761 -0.00006 0.00000 -0.01260 -0.01254 -0.60015 D68 2.72526 0.00020 0.00000 -0.01195 -0.01164 2.71362 D69 2.98882 0.00005 0.00000 0.01542 0.01542 3.00425 D70 0.97535 -0.00005 0.00000 0.01525 0.01526 0.99061 D71 -1.18644 -0.00001 0.00000 0.01588 0.01598 -1.17046 D72 2.93769 0.00008 0.00000 -0.00447 -0.00445 2.93324 D73 0.92421 -0.00002 0.00000 -0.00464 -0.00461 0.91960 D74 -1.23758 0.00002 0.00000 -0.00401 -0.00389 -1.24147 D75 -1.57724 -0.00053 0.00000 0.01890 0.01868 -1.55855 D76 2.69248 -0.00064 0.00000 0.01873 0.01852 2.71100 D77 0.53068 -0.00059 0.00000 0.01936 0.01924 0.54992 D78 1.18237 -0.00010 0.00000 0.01310 0.01310 1.19548 D79 -0.83110 -0.00020 0.00000 0.01292 0.01294 -0.81816 D80 -2.99289 -0.00016 0.00000 0.01355 0.01366 -2.97923 D81 0.01106 0.00033 0.00000 -0.00001 -0.00005 0.01101 D82 -2.95462 0.00004 0.00000 -0.01128 -0.01107 -2.96570 D83 2.98256 0.00008 0.00000 -0.00135 -0.00165 2.98092 D84 0.01688 -0.00021 0.00000 -0.01262 -0.01267 0.00421 D85 -1.18163 -0.00026 0.00000 -0.01475 -0.01444 -1.19607 D86 -1.63253 -0.00001 0.00000 -0.00735 -0.00665 -1.63918 D87 -2.93171 -0.00056 0.00000 -0.02168 -0.02144 -2.95315 D88 0.59950 -0.00023 0.00000 0.00250 0.00245 0.60196 D89 1.78313 0.00007 0.00000 -0.00321 -0.00316 1.77997 D90 1.33223 0.00032 0.00000 0.00419 0.00463 1.33686 D91 0.03305 -0.00023 0.00000 -0.01015 -0.01017 0.02288 D92 -2.71892 0.00010 0.00000 0.01403 0.01373 -2.70519 D93 1.11401 0.00030 0.00000 0.01938 0.01927 1.13328 D94 -3.06506 0.00042 0.00000 0.02017 0.02015 -3.04491 D95 -1.05321 0.00038 0.00000 0.02142 0.02143 -1.03179 D96 1.24403 0.00008 0.00000 -0.00214 -0.00229 1.24173 D97 -2.93504 0.00020 0.00000 -0.00135 -0.00142 -2.93646 D98 -0.92319 0.00016 0.00000 -0.00010 -0.00014 -0.92334 D99 -0.60503 -0.00071 0.00000 0.00448 0.00458 -0.60045 D100 1.49908 -0.00060 0.00000 0.00527 0.00545 1.50454 D101 -2.77225 -0.00063 0.00000 0.00652 0.00673 -2.76552 D102 2.91110 -0.00036 0.00000 0.02515 0.02499 2.93609 D103 -1.26796 -0.00025 0.00000 0.02594 0.02586 -1.24210 D104 0.74389 -0.00028 0.00000 0.02720 0.02714 0.77103 D105 -0.64860 -0.00005 0.00000 -0.04943 -0.04948 -0.69808 D106 -2.67384 -0.00012 0.00000 -0.04945 -0.04958 -2.72342 D107 1.55173 -0.00021 0.00000 -0.05161 -0.05197 1.49976 D108 0.05276 -0.00016 0.00000 -0.01863 -0.01869 0.03407 D109 -2.03248 -0.00020 0.00000 -0.02017 -0.02035 -2.05283 D110 2.21771 0.00009 0.00000 -0.01750 -0.01796 2.19975 D111 2.14457 -0.00024 0.00000 -0.02059 -0.02050 2.12407 D112 0.05933 -0.00029 0.00000 -0.02212 -0.02216 0.03717 D113 -1.97366 0.00000 0.00000 -0.01945 -0.01977 -1.99343 D114 -2.11053 -0.00014 0.00000 -0.02096 -0.02065 -2.13118 D115 2.08741 -0.00018 0.00000 -0.02249 -0.02231 2.06510 D116 0.05442 0.00011 0.00000 -0.01982 -0.01992 0.03450 D117 0.83435 0.00017 0.00000 -0.05225 -0.05237 0.78197 D118 -1.36040 -0.00058 0.00000 -0.05601 -0.05588 -1.41628 D119 2.85791 -0.00014 0.00000 -0.05196 -0.05205 2.80587 Item Value Threshold Converged? Maximum Force 0.006254 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.134071 0.001800 NO RMS Displacement 0.029038 0.001200 NO Predicted change in Energy=-3.693774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388866 1.165215 -0.313409 2 6 0 0.236351 0.697930 -1.130443 3 6 0 0.252893 -0.712991 -1.099505 4 6 0 1.408014 -1.113660 -0.250622 5 1 0 -0.157820 1.317585 -1.938661 6 1 0 -0.107121 -1.375655 -1.890069 7 8 0 2.063483 0.045048 0.212948 8 8 0 1.850281 2.256568 -0.020579 9 8 0 1.884788 -2.178646 0.107492 10 6 0 -1.377400 1.350188 0.167243 11 6 0 -2.341338 0.703406 -0.608467 12 6 0 -2.347427 -0.692873 -0.622910 13 6 0 -1.398528 -1.360712 0.149106 14 1 0 -1.216949 2.435822 0.067782 15 1 0 -2.967206 1.269925 -1.312843 16 1 0 -2.975025 -1.239541 -1.341285 17 1 0 -1.248145 -2.446476 0.034982 18 6 0 -0.933983 0.743013 1.453302 19 1 0 -1.617817 1.129325 2.260213 20 1 0 0.098464 1.100149 1.717810 21 6 0 -0.970421 -0.778509 1.452001 22 1 0 -1.701982 -1.130634 2.232550 23 1 0 0.031899 -1.189896 1.750408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488016 0.000000 3 C 2.331531 1.411357 0.000000 4 C 2.279821 2.329965 1.488436 0.000000 5 H 2.248755 1.092044 2.235197 3.348472 0.000000 6 H 3.343629 2.234896 1.092578 2.247679 2.694155 7 O 1.409586 2.359950 2.361226 1.409660 3.344093 8 O 1.220535 2.503182 3.540341 3.406899 2.931417 9 O 3.406539 3.538999 2.503611 1.220555 4.536808 10 C 2.813800 2.171088 2.918769 3.742150 2.433777 11 C 3.770246 2.630014 2.996220 4.181797 2.629522 12 C 4.184277 2.977891 2.643713 3.797236 3.250773 13 C 3.789960 2.923710 2.169277 2.845610 3.615439 14 H 2.924042 2.562829 3.665790 4.426131 2.529432 15 H 4.470481 3.259330 3.787679 5.094344 2.878640 16 H 5.087527 3.756486 3.279508 4.518454 3.851285 17 H 4.485479 3.667320 2.558349 2.985490 4.387737 18 C 2.948755 2.836803 3.169455 3.440282 3.526752 19 H 3.957899 3.888520 4.263964 4.526691 4.449447 20 H 2.407327 2.879815 3.353891 3.238919 3.671885 21 C 3.530011 3.210170 2.830366 2.944182 4.068234 22 H 4.615862 4.290747 3.885686 3.979762 5.077127 23 H 3.412807 3.450361 2.897979 2.429738 4.464604 6 7 8 9 10 6 H 0.000000 7 O 3.339551 0.000000 8 O 4.529841 2.234012 0.000000 9 O 2.933044 2.233354 4.437197 0.000000 10 C 3.643674 3.680374 3.357787 4.806049 0.000000 11 C 3.310094 4.528864 4.508614 5.165168 1.396148 12 C 2.662867 4.549650 5.165536 4.544519 2.395702 13 C 2.413750 3.737079 4.865005 3.383920 2.711042 14 H 4.426314 4.061786 3.073734 5.560185 1.101925 15 H 3.938575 5.397795 5.084447 6.119791 2.173610 16 H 2.923109 5.427004 6.103329 5.157388 3.396285 17 H 2.480810 4.148041 5.632225 3.145196 3.801165 18 C 4.043585 3.318198 3.495040 4.277004 1.489707 19 H 5.077595 4.349588 4.301208 5.276848 2.118278 20 H 4.380486 2.690566 2.725466 4.066273 2.155215 21 C 3.503042 3.379065 4.397335 3.452580 2.519441 22 H 4.427144 4.431676 5.400769 4.298735 3.244276 23 H 3.647864 2.831290 4.280306 2.666458 3.308256 11 12 13 14 15 11 C 0.000000 12 C 1.396367 0.000000 13 C 2.392360 1.393709 0.000000 14 H 2.173207 3.397612 3.801743 0.000000 15 H 1.099455 2.170877 3.393861 2.515719 0.000000 16 H 2.171088 1.099449 2.172852 4.310985 2.509639 17 H 3.395712 2.171721 1.102055 4.882508 4.310852 18 C 2.496619 2.893138 2.518409 2.205751 3.473210 19 H 2.989016 3.487855 3.271872 2.583482 3.821956 20 H 3.394349 3.830964 3.279887 2.497383 4.314164 21 C 2.884617 2.491733 1.489890 3.508384 3.978391 22 H 3.441491 2.960048 2.117962 4.200129 4.464671 23 H 3.844625 3.397185 2.153943 4.187682 4.942556 16 17 18 19 20 16 H 0.000000 17 H 2.516529 0.000000 18 C 3.988243 3.504735 0.000000 19 H 4.519328 4.227844 1.126042 0.000000 20 H 4.927326 4.150159 1.124037 1.800187 0.000000 21 C 3.468923 2.206170 1.521959 2.170751 2.177735 22 H 3.795365 2.601290 2.169701 2.261696 2.912553 23 H 4.313076 2.481974 2.181132 2.891410 2.291244 21 22 23 21 C 0.000000 22 H 1.126246 0.000000 23 H 1.123803 1.800644 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447893 -1.125386 -0.232201 2 6 0 -0.303688 -0.717363 -1.091563 3 6 0 -0.281048 0.693728 -1.107037 4 6 0 -1.403441 1.153968 -0.244568 5 1 0 0.053319 -1.373746 -1.887973 6 1 0 0.077167 1.320014 -1.927508 7 8 0 -2.078517 0.029750 0.272684 8 8 0 -1.931444 -2.193294 0.107587 9 8 0 -1.842028 2.242965 0.089320 10 6 0 1.323376 -1.372081 0.188136 11 6 0 2.285041 -0.778101 -0.631387 12 6 0 2.328774 0.616252 -0.692258 13 6 0 1.417830 1.335141 0.079625 14 1 0 1.131018 -2.455451 0.128584 15 1 0 2.877608 -1.384516 -1.331334 16 1 0 2.953023 1.121497 -1.443143 17 1 0 1.294274 2.420413 -0.066812 18 6 0 0.928659 -0.711265 1.463576 19 1 0 1.621512 -1.090171 2.266294 20 1 0 -0.106254 -1.030553 1.764355 21 6 0 1.006456 0.807793 1.410958 22 1 0 1.766450 1.164452 2.161713 23 1 0 0.023408 1.256578 1.719408 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205480 0.8801771 0.6749452 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5171019573 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503577194308E-01 A.U. after 15 cycles Convg = 0.9025D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036087 -0.000183228 -0.000132506 2 6 -0.000011543 -0.000861137 0.000973219 3 6 -0.000413643 0.000957169 -0.000046879 4 6 -0.000017880 -0.000034379 -0.000104956 5 1 -0.000016820 0.000137629 -0.000187007 6 1 -0.000037699 -0.000007906 -0.000069410 7 8 -0.000098341 -0.000007977 0.000013879 8 8 -0.000062934 0.000013413 0.000031121 9 8 -0.000015326 -0.000055705 -0.000042926 10 6 -0.000927219 -0.001211060 -0.001232017 11 6 0.001081259 0.000878386 0.000484950 12 6 -0.000611170 0.000634538 -0.000393828 13 6 0.001074426 -0.000467765 0.000777944 14 1 0.000077551 0.000171388 -0.000093194 15 1 -0.000029494 0.000037140 0.000011530 16 1 -0.000009898 0.000020351 -0.000025375 17 1 0.000014779 -0.000108457 -0.000012695 18 6 0.000091256 -0.000055307 0.000059805 19 1 -0.000056673 -0.000079827 0.000027343 20 1 -0.000026335 0.000291118 0.000022240 21 6 -0.000149732 -0.000159818 -0.000044046 22 1 0.000038279 -0.000080110 0.000006644 23 1 0.000143242 0.000171542 -0.000023836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232017 RMS 0.000419335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001391719 RMS 0.000146934 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04050 0.00022 0.00290 0.00473 0.00591 Eigenvalues --- 0.00764 0.00970 0.00979 0.01274 0.01297 Eigenvalues --- 0.01352 0.01635 0.01737 0.01822 0.01914 Eigenvalues --- 0.02107 0.02224 0.02345 0.02440 0.02799 Eigenvalues --- 0.03049 0.03153 0.03527 0.03688 0.03773 Eigenvalues --- 0.04833 0.05197 0.05221 0.05806 0.05970 Eigenvalues --- 0.06326 0.07542 0.08129 0.09949 0.10478 Eigenvalues --- 0.10653 0.11288 0.11782 0.14877 0.18917 Eigenvalues --- 0.23636 0.25249 0.25541 0.26964 0.27774 Eigenvalues --- 0.27933 0.28802 0.28926 0.31058 0.31522 Eigenvalues --- 0.33052 0.34825 0.34915 0.36053 0.36692 Eigenvalues --- 0.38034 0.38817 0.41875 0.48977 0.55894 Eigenvalues --- 0.67322 1.17444 1.18319 Eigenvectors required to have negative eigenvalues: R7 R11 R8 R12 R16 1 -0.41544 -0.38761 -0.23697 -0.22153 -0.19156 R17 D23 D20 D68 D10 1 -0.16934 -0.15618 0.15124 -0.14118 0.13777 RFO step: Lambda0=1.225214894D-06 Lambda=-2.87131434D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05058765 RMS(Int)= 0.00199752 Iteration 2 RMS(Cart)= 0.00203386 RMS(Int)= 0.00092330 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00092330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81194 -0.00016 0.00000 -0.00027 -0.00056 2.81138 R2 2.66373 -0.00009 0.00000 0.00050 0.00017 2.66390 R3 2.30648 0.00000 0.00000 -0.00003 -0.00003 2.30645 R4 4.54919 -0.00010 0.00000 0.01889 0.01955 4.56874 R5 2.66708 -0.00071 0.00000 -0.01036 -0.01127 2.65581 R6 2.06366 0.00027 0.00000 0.00372 0.00467 2.06833 R7 4.10276 -0.00018 0.00000 0.00343 0.00135 4.10412 R8 4.84305 -0.00003 0.00000 -0.00540 -0.00565 4.83739 R9 2.81274 -0.00004 0.00000 -0.00005 -0.00046 2.81228 R10 2.06467 0.00005 0.00000 0.00030 0.00118 2.06586 R11 4.09934 -0.00020 0.00000 0.00420 0.00228 4.10162 R12 4.83458 -0.00003 0.00000 0.00635 0.00622 4.84080 R13 2.66387 -0.00010 0.00000 0.00006 -0.00028 2.66359 R14 2.30651 0.00003 0.00000 -0.00010 -0.00010 2.30641 R15 4.59154 -0.00002 0.00000 -0.04300 -0.04261 4.54893 R16 4.59917 -0.00014 0.00000 -0.04093 -0.04064 4.55854 R17 4.56133 -0.00002 0.00000 0.03645 0.03679 4.59811 R18 2.63834 -0.00139 0.00000 -0.01647 -0.01631 2.62203 R19 2.08234 0.00016 0.00000 0.00234 0.00344 2.08577 R20 2.81514 0.00022 0.00000 0.00112 0.00145 2.81659 R21 2.63875 -0.00008 0.00000 0.00234 0.00271 2.64146 R22 2.07767 0.00003 0.00000 0.00061 0.00061 2.07828 R23 2.63373 0.00087 0.00000 0.00723 0.00742 2.64115 R24 2.07766 0.00001 0.00000 0.00002 0.00002 2.07768 R25 2.08258 0.00009 0.00000 0.00059 0.00157 2.08415 R26 2.81548 -0.00021 0.00000 -0.00202 -0.00190 2.81358 R27 2.12791 0.00003 0.00000 0.00052 0.00052 2.12843 R28 2.12412 0.00001 0.00000 0.00011 0.00075 2.12487 R29 2.87609 0.00000 0.00000 0.00090 0.00187 2.87795 R30 2.12830 0.00000 0.00000 -0.00021 -0.00021 2.12808 R31 2.12368 0.00000 0.00000 0.00087 0.00150 2.12518 A1 1.90304 0.00003 0.00000 0.00006 -0.00040 1.90264 A2 2.35369 -0.00006 0.00000 -0.00023 -0.00068 2.35301 A3 1.61044 0.00002 0.00000 0.00411 0.00193 1.61237 A4 2.02645 0.00003 0.00000 0.00017 0.00108 2.02754 A5 1.49070 0.00004 0.00000 0.09858 0.09842 1.58912 A6 1.59517 -0.00004 0.00000 -0.07697 -0.07570 1.51947 A7 1.86797 0.00004 0.00000 0.00011 0.00028 1.86825 A8 2.10336 -0.00003 0.00000 -0.00511 -0.00528 2.09808 A9 1.72457 0.00007 0.00000 0.02873 0.02795 1.75252 A10 1.54034 -0.00002 0.00000 0.04871 0.04836 1.58869 A11 2.19902 -0.00004 0.00000 0.00105 0.00151 2.20052 A12 1.87124 0.00005 0.00000 0.00806 0.00645 1.87769 A13 2.31082 0.00009 0.00000 0.01134 0.00849 2.31931 A14 1.32489 -0.00002 0.00000 -0.04764 -0.04680 1.27809 A15 1.86576 0.00011 0.00000 0.00332 0.00338 1.86914 A16 2.19765 -0.00004 0.00000 0.00231 0.00283 2.20048 A17 1.87779 0.00006 0.00000 -0.00236 -0.00395 1.87383 A18 2.31885 0.00008 0.00000 -0.00186 -0.00475 2.31410 A19 2.10032 -0.00009 0.00000 0.00235 0.00209 2.10241 A20 1.75397 -0.00011 0.00000 -0.03487 -0.03544 1.71853 A21 1.59083 -0.00010 0.00000 -0.05632 -0.05638 1.53445 A22 1.28343 0.00001 0.00000 0.03932 0.03999 1.32343 A23 1.90407 -0.00006 0.00000 -0.00201 -0.00239 1.90168 A24 2.35372 0.00001 0.00000 -0.00019 -0.00075 2.35297 A25 1.60941 0.00006 0.00000 0.00725 0.00496 1.61437 A26 2.02538 0.00005 0.00000 0.00221 0.00314 2.02853 A27 1.58911 -0.00002 0.00000 -0.10642 -0.10672 1.48239 A28 1.52300 -0.00002 0.00000 0.07071 0.07222 1.59522 A29 1.88375 -0.00013 0.00000 -0.00132 -0.00101 1.88274 A30 1.61273 0.00008 0.00000 0.00927 0.00897 1.62169 A31 1.74397 -0.00007 0.00000 -0.00737 -0.00847 1.73550 A32 1.42934 -0.00007 0.00000 0.03542 0.03605 1.46538 A33 1.43249 0.00003 0.00000 -0.03256 -0.03218 1.40031 A34 2.20481 0.00001 0.00000 -0.00710 -0.00967 2.19514 A35 2.10226 -0.00014 0.00000 0.00269 0.00240 2.10466 A36 2.09018 0.00028 0.00000 0.00200 0.00233 2.09252 A37 2.02210 -0.00016 0.00000 -0.00328 -0.00304 2.01905 A38 2.06234 0.00007 0.00000 -0.00202 -0.00235 2.06000 A39 2.10630 -0.00005 0.00000 0.00508 0.00523 2.11153 A40 2.10149 -0.00001 0.00000 -0.00136 -0.00132 2.10017 A41 2.06060 -0.00010 0.00000 0.00352 0.00316 2.06376 A42 2.10184 0.00002 0.00000 -0.00227 -0.00222 2.09962 A43 2.10868 0.00008 0.00000 -0.00296 -0.00280 2.10588 A44 1.62723 -0.00022 0.00000 -0.02143 -0.02158 1.60565 A45 1.73952 0.00012 0.00000 0.00751 0.00624 1.74576 A46 1.46989 -0.00014 0.00000 -0.04885 -0.04813 1.42177 A47 1.40342 0.00000 0.00000 0.02661 0.02695 1.43037 A48 2.19872 0.00013 0.00000 0.01133 0.00872 2.20744 A49 2.10324 0.00004 0.00000 -0.00271 -0.00321 2.10003 A50 2.08609 -0.00009 0.00000 0.00419 0.00453 2.09062 A51 2.02232 0.00007 0.00000 0.00373 0.00407 2.02640 A52 1.87343 0.00000 0.00000 0.00034 0.00094 1.87437 A53 1.92522 -0.00001 0.00000 -0.00424 -0.00544 1.91978 A54 1.98188 0.00001 0.00000 0.00030 -0.00046 1.98142 A55 1.85477 -0.00002 0.00000 0.00039 0.00066 1.85544 A56 1.90609 0.00001 0.00000 -0.00338 -0.00311 1.90298 A57 1.91753 0.00000 0.00000 0.00639 0.00729 1.92482 A58 1.87799 -0.00005 0.00000 -0.02065 -0.02395 1.85404 A59 1.98044 -0.00017 0.00000 0.00102 0.00008 1.98052 A60 1.87261 0.00006 0.00000 -0.00059 0.00009 1.87270 A61 1.92350 0.00000 0.00000 0.00308 0.00197 1.92548 A62 1.90448 0.00005 0.00000 0.00194 0.00231 1.90679 A63 1.92238 0.00009 0.00000 -0.00458 -0.00363 1.91875 A64 1.85549 -0.00002 0.00000 -0.00088 -0.00076 1.85473 A65 1.84936 -0.00008 0.00000 0.02740 0.02434 1.87370 D1 -0.01785 -0.00002 0.00000 0.01572 0.01581 -0.00203 D2 -2.69472 0.00005 0.00000 0.02271 0.02171 -2.67300 D3 1.92194 0.00008 0.00000 0.03564 0.03402 1.95596 D4 2.32306 0.00008 0.00000 0.04729 0.04579 2.36884 D5 3.12088 -0.00004 0.00000 0.01486 0.01601 3.13689 D6 0.44401 0.00003 0.00000 0.02186 0.02191 0.46592 D7 -1.22251 0.00006 0.00000 0.03479 0.03421 -1.18830 D8 -0.82140 0.00006 0.00000 0.04644 0.04598 -0.77542 D9 -1.51756 -0.00007 0.00000 -0.08999 -0.08900 -1.60656 D10 2.08875 -0.00001 0.00000 -0.08299 -0.08310 2.00566 D11 0.42223 0.00002 0.00000 -0.07006 -0.07079 0.35143 D12 0.82334 0.00003 0.00000 -0.05841 -0.05903 0.76431 D13 0.01796 0.00004 0.00000 -0.00136 -0.00150 0.01646 D14 -3.12138 0.00005 0.00000 -0.00069 -0.00165 -3.12303 D15 1.60311 0.00007 0.00000 0.03689 0.03444 1.63755 D16 0.00993 0.00007 0.00000 0.12583 0.12505 0.13499 D17 -1.89112 0.00004 0.00000 0.12464 0.12231 -1.76881 D18 2.36607 0.00001 0.00000 0.11971 0.12108 2.48716 D19 0.01041 -0.00001 0.00000 -0.02279 -0.02282 -0.01241 D20 -2.61950 0.00006 0.00000 -0.03926 -0.04017 -2.65966 D21 1.88174 -0.00006 0.00000 -0.06171 -0.06291 1.81883 D22 1.89693 0.00001 0.00000 -0.10483 -0.10540 1.79153 D23 2.65452 -0.00007 0.00000 -0.03242 -0.03153 2.62299 D24 0.02461 -0.00001 0.00000 -0.04889 -0.04888 -0.02427 D25 -1.75734 -0.00013 0.00000 -0.07134 -0.07162 -1.82896 D26 -1.74215 -0.00005 0.00000 -0.11445 -0.11411 -1.85627 D27 -1.82608 -0.00012 0.00000 -0.05829 -0.05704 -1.88312 D28 1.82719 -0.00005 0.00000 -0.07476 -0.07438 1.75281 D29 0.04525 -0.00017 0.00000 -0.09721 -0.09713 -0.05188 D30 0.06043 -0.00010 0.00000 -0.14033 -0.13962 -0.07919 D31 -1.79916 -0.00007 0.00000 -0.09997 -0.09953 -1.89869 D32 1.85412 0.00000 0.00000 -0.11644 -0.11688 1.73724 D33 0.07217 -0.00012 0.00000 -0.13889 -0.13962 -0.06745 D34 0.08736 -0.00005 0.00000 -0.18201 -0.18212 -0.09476 D35 -3.01071 -0.00029 0.00000 0.06296 0.06324 -2.94746 D36 -0.90279 0.00001 0.00000 0.06601 0.06635 -0.83644 D37 -1.07353 -0.00020 0.00000 0.07662 0.07677 -0.99676 D38 1.03438 0.00009 0.00000 0.07967 0.07988 1.11426 D39 0.00024 0.00003 0.00000 0.02282 0.02275 0.02299 D40 -3.13759 0.00005 0.00000 0.01945 0.01830 -3.11929 D41 1.60381 0.00002 0.00000 -0.08751 -0.08857 1.51524 D42 2.66443 -0.00002 0.00000 0.03814 0.03915 2.70358 D43 -0.47341 0.00000 0.00000 0.03478 0.03470 -0.43871 D44 -2.01519 -0.00003 0.00000 -0.07218 -0.07217 -2.08736 D45 -1.95764 -0.00003 0.00000 0.03840 0.04005 -1.91759 D46 1.18771 -0.00001 0.00000 0.03503 0.03560 1.22331 D47 -0.35407 -0.00003 0.00000 -0.07192 -0.07127 -0.42534 D48 -2.37025 -0.00005 0.00000 0.04944 0.05084 -2.31941 D49 0.77510 -0.00003 0.00000 0.04607 0.04639 0.82149 D50 -0.76668 -0.00005 0.00000 -0.06089 -0.06048 -0.82716 D51 0.99753 -0.00014 0.00000 0.08057 0.08015 1.07768 D52 -1.10881 -0.00002 0.00000 0.07997 0.07947 -1.02934 D53 2.94613 -0.00005 0.00000 0.06899 0.06836 3.01449 D54 0.83979 0.00008 0.00000 0.06839 0.06768 0.90746 D55 -0.01144 -0.00004 0.00000 -0.01293 -0.01274 -0.02418 D56 3.12719 -0.00006 0.00000 -0.01027 -0.00923 3.11796 D57 -1.62945 -0.00010 0.00000 0.01645 0.01868 -1.61077 D58 -0.12889 0.00010 0.00000 0.12246 0.12345 -0.00544 D59 1.77624 0.00004 0.00000 0.11565 0.11759 1.89383 D60 -2.48189 0.00010 0.00000 0.12237 0.12073 -2.36116 D61 1.19517 0.00002 0.00000 0.00742 0.00637 1.20154 D62 -1.77424 -0.00003 0.00000 -0.00352 -0.00400 -1.77824 D63 1.62397 0.00005 0.00000 0.02392 0.02234 1.64630 D64 -1.34544 -0.00001 0.00000 0.01298 0.01197 -1.33347 D65 2.94697 0.00008 0.00000 0.00691 0.00635 2.95332 D66 -0.02244 0.00002 0.00000 -0.00404 -0.00402 -0.02646 D67 -0.60015 0.00001 0.00000 0.01014 0.01047 -0.58968 D68 2.71362 -0.00004 0.00000 -0.00080 0.00010 2.71372 D69 3.00425 0.00002 0.00000 0.03862 0.03896 3.04320 D70 0.99061 0.00004 0.00000 0.04017 0.04047 1.03108 D71 -1.17046 0.00003 0.00000 0.03480 0.03542 -1.13504 D72 2.93324 -0.00002 0.00000 -0.00217 -0.00216 2.93108 D73 0.91960 0.00001 0.00000 -0.00062 -0.00064 0.91897 D74 -1.24147 0.00000 0.00000 -0.00599 -0.00569 -1.24716 D75 -1.55855 0.00014 0.00000 0.04565 0.04502 -1.51353 D76 2.71100 0.00016 0.00000 0.04720 0.04654 2.75754 D77 0.54992 0.00015 0.00000 0.04183 0.04149 0.59141 D78 1.19548 0.00007 0.00000 0.05002 0.05011 1.24558 D79 -0.81816 0.00010 0.00000 0.05157 0.05163 -0.76653 D80 -2.97923 0.00009 0.00000 0.04620 0.04657 -2.93266 D81 0.01101 -0.00008 0.00000 -0.02915 -0.02911 -0.01809 D82 -2.96570 -0.00002 0.00000 -0.01724 -0.01667 -2.98237 D83 2.98092 -0.00003 0.00000 -0.01758 -0.01813 2.96278 D84 0.00421 0.00003 0.00000 -0.00567 -0.00570 -0.00150 D85 -1.19607 0.00007 0.00000 0.00125 0.00240 -1.19367 D86 -1.63918 0.00002 0.00000 0.01458 0.01604 -1.62314 D87 -2.95315 0.00012 0.00000 0.01329 0.01374 -2.93942 D88 0.60196 0.00006 0.00000 -0.00195 -0.00236 0.59960 D89 1.77997 0.00000 0.00000 -0.01064 -0.01002 1.76994 D90 1.33686 -0.00005 0.00000 0.00269 0.00362 1.34048 D91 0.02288 0.00005 0.00000 0.00140 0.00132 0.02420 D92 -2.70519 -0.00001 0.00000 -0.01383 -0.01478 -2.71997 D93 1.13328 -0.00006 0.00000 0.03416 0.03350 1.16678 D94 -3.04491 -0.00006 0.00000 0.03682 0.03651 -3.00840 D95 -1.03179 -0.00005 0.00000 0.03705 0.03669 -0.99510 D96 1.24173 -0.00004 0.00000 -0.00507 -0.00541 1.23632 D97 -2.93646 -0.00004 0.00000 -0.00241 -0.00239 -2.93886 D98 -0.92334 -0.00003 0.00000 -0.00218 -0.00222 -0.92555 D99 -0.60045 0.00015 0.00000 0.05380 0.05401 -0.54644 D100 1.50454 0.00015 0.00000 0.05646 0.05703 1.56156 D101 -2.76552 0.00016 0.00000 0.05669 0.05720 -2.70832 D102 2.93609 0.00010 0.00000 0.04075 0.04027 2.97636 D103 -1.24210 0.00009 0.00000 0.04341 0.04328 -1.19882 D104 0.77103 0.00010 0.00000 0.04364 0.04346 0.81448 D105 -0.69808 -0.00006 0.00000 -0.08989 -0.08961 -0.78769 D106 -2.72342 -0.00004 0.00000 -0.08837 -0.08834 -2.81177 D107 1.49976 -0.00005 0.00000 -0.08793 -0.08887 1.41090 D108 0.03407 0.00001 0.00000 -0.06456 -0.06448 -0.03041 D109 -2.05283 0.00001 0.00000 -0.06582 -0.06627 -2.11910 D110 2.19975 -0.00004 0.00000 -0.06329 -0.06463 2.13512 D111 2.12407 0.00003 0.00000 -0.06629 -0.06576 2.05831 D112 0.03717 0.00003 0.00000 -0.06756 -0.06755 -0.03037 D113 -1.99343 -0.00003 0.00000 -0.06503 -0.06591 -2.05934 D114 -2.13118 0.00001 0.00000 -0.06414 -0.06263 -2.19381 D115 2.06510 0.00002 0.00000 -0.06541 -0.06441 2.00069 D116 0.03450 -0.00004 0.00000 -0.06287 -0.06277 -0.02827 D117 0.78197 -0.00009 0.00000 -0.08487 -0.08509 0.69689 D118 -1.41628 0.00006 0.00000 -0.08510 -0.08399 -1.50028 D119 2.80587 -0.00003 0.00000 -0.08449 -0.08440 2.72147 Item Value Threshold Converged? Maximum Force 0.001392 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.234002 0.001800 NO RMS Displacement 0.050591 0.001200 NO Predicted change in Energy=-2.212193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400979 1.114457 -0.252470 2 6 0 0.249566 0.707064 -1.101929 3 6 0 0.234242 -0.697989 -1.128702 4 6 0 1.386536 -1.163697 -0.310134 5 1 0 -0.113345 1.370837 -1.892919 6 1 0 -0.161649 -1.322258 -1.934092 7 8 0 2.055813 -0.041574 0.218663 8 8 0 1.873669 2.182716 0.101167 9 8 0 1.847859 -2.254790 -0.016336 10 6 0 -1.406519 1.357658 0.143399 11 6 0 -2.343586 0.686432 -0.628977 12 6 0 -2.335029 -0.711135 -0.604810 13 6 0 -1.370866 -1.353238 0.177159 14 1 0 -1.255439 2.444534 0.024540 15 1 0 -2.969724 1.225517 -1.354821 16 1 0 -2.955462 -1.281928 -1.310553 17 1 0 -1.206217 -2.439211 0.077624 18 6 0 -0.971175 0.783855 1.448291 19 1 0 -1.699873 1.136867 2.231216 20 1 0 0.031070 1.203534 1.737644 21 6 0 -0.929218 -0.738475 1.459263 22 1 0 -1.612363 -1.122919 2.267775 23 1 0 0.104608 -1.091674 1.726049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487717 0.000000 3 C 2.326805 1.405392 0.000000 4 C 2.278930 2.327958 1.488193 0.000000 5 H 2.247216 1.094515 2.232685 3.343458 0.000000 6 H 3.347722 2.231533 1.093204 2.249280 2.693843 7 O 1.409674 2.359439 2.358897 1.409510 3.340498 8 O 1.220521 2.502539 3.535359 3.406603 2.929804 9 O 3.406947 3.536330 2.502948 1.220500 4.529134 10 C 2.845681 2.171804 2.921648 3.789998 2.412274 11 C 3.787708 2.636010 2.968425 4.175937 2.653288 12 C 4.173091 2.989740 2.622173 3.760545 3.306011 13 C 3.735937 2.916627 2.170483 2.806536 3.645157 14 H 2.983688 2.559839 3.663955 4.484570 2.476662 15 H 4.508942 3.270561 3.743848 5.077077 2.910252 16 H 5.083382 3.777805 3.247809 4.457327 3.931150 17 H 4.419840 3.661925 2.561640 2.915418 4.426497 18 C 2.937515 2.828379 3.207769 3.527579 3.499157 19 H 3.972968 3.885215 4.289119 4.612697 4.424963 20 H 2.417672 2.890917 3.445723 3.410934 3.637284 21 C 3.434124 3.168410 2.837753 2.945216 4.043757 22 H 4.520809 4.262690 3.889289 3.954829 5.077130 23 H 3.234521 3.354688 2.884683 2.407191 4.382737 6 7 8 9 10 6 H 0.000000 7 O 3.345391 0.000000 8 O 4.535377 2.234826 0.000000 9 O 2.930107 2.235351 4.439136 0.000000 10 C 3.612150 3.735138 3.382623 4.864799 0.000000 11 C 3.240218 4.539075 4.534007 5.156969 1.387518 12 C 2.619932 4.517291 5.156153 4.497302 2.387855 13 C 2.433218 3.669375 4.799558 3.348197 2.711341 14 H 4.384215 4.145215 3.140977 5.631676 1.103744 15 H 3.835622 5.416400 5.147289 6.092058 2.169270 16 H 2.862834 5.384223 6.108782 5.068860 3.388306 17 H 2.526996 4.050851 5.554139 3.061081 3.802718 18 C 4.065902 3.369863 3.444516 4.396071 1.490475 19 H 5.075748 4.420890 4.289651 5.398261 2.119854 20 H 4.460764 2.820848 2.651796 4.282193 2.152216 21 C 3.527723 3.306837 4.270124 3.491241 2.520534 22 H 4.449719 4.338627 5.270089 4.297841 3.272401 23 H 3.677050 2.679948 4.060966 2.725375 3.284434 11 12 13 14 15 11 C 0.000000 12 C 1.397801 0.000000 13 C 2.399228 1.397635 0.000000 14 H 2.168426 3.394089 3.802590 0.000000 15 H 1.099777 2.171628 3.399012 2.515435 0.000000 16 H 2.171031 1.099461 2.174699 4.308024 2.507876 17 H 3.400373 2.173978 1.102884 4.884281 4.311853 18 C 2.491595 2.882762 2.518471 2.205839 3.470835 19 H 2.966136 3.444064 3.244691 2.603254 3.805264 20 H 3.392238 3.840765 3.307208 2.475866 4.309128 21 C 2.896816 2.497489 1.488885 3.506622 3.992492 22 H 3.492794 2.990578 2.117083 4.229210 4.525569 23 H 3.834248 3.395518 2.155110 4.153266 4.930785 16 17 18 19 20 16 H 0.000000 17 H 2.515193 0.000000 18 C 3.976942 3.510288 0.000000 19 H 4.468915 4.203568 1.126317 0.000000 20 H 4.938461 4.190004 1.124434 1.801172 0.000000 21 C 3.474606 2.208655 1.522947 2.169499 2.184273 22 H 3.825392 2.587342 2.172202 2.261776 2.897291 23 H 4.315225 2.500284 2.179923 2.911655 2.296415 21 22 23 21 C 0.000000 22 H 1.126133 0.000000 23 H 1.124597 1.800676 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397699 1.155794 -0.244458 2 6 0 0.278752 0.691313 -1.107893 3 6 0 0.302691 -0.713793 -1.092764 4 6 0 1.447254 -1.122573 -0.233932 5 1 0 -0.083064 1.321051 -1.926723 6 1 0 -0.056344 -1.372381 -1.888032 7 8 0 2.072488 0.033029 0.276348 8 8 0 1.832185 2.246885 0.087825 9 8 0 1.931157 -2.191121 0.103207 10 6 0 -1.424158 1.331310 0.078378 11 6 0 -2.323514 0.611522 -0.695101 12 6 0 -2.277145 -0.783933 -0.628739 13 6 0 -1.314856 -1.375340 0.194440 14 1 0 -1.300174 2.418047 -0.069548 15 1 0 -2.946526 1.111172 -1.451220 16 1 0 -2.864445 -1.392488 -1.331272 17 1 0 -1.118076 -2.458698 0.131461 18 6 0 -1.004832 0.808618 1.409721 19 1 0 -1.761638 1.163820 2.164483 20 1 0 -0.021773 1.264702 1.709608 21 6 0 -0.921339 -0.710944 1.467428 22 1 0 -1.612978 -1.090550 2.270990 23 1 0 0.115061 -1.026870 1.768734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196750 0.8834700 0.6770476 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7730545077 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.502584465478E-01 A.U. after 19 cycles Convg = 0.4265D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000309787 0.000546496 0.000394241 2 6 0.000160820 0.003952721 -0.002720430 3 6 0.001073509 -0.003674035 -0.001185711 4 6 -0.000133006 -0.000379504 0.000502516 5 1 0.000205454 -0.000684852 0.000806031 6 1 0.000135611 0.000098922 0.000354813 7 8 0.000652335 -0.000038616 0.000035172 8 8 0.000226642 -0.000126474 0.000032416 9 8 0.000132547 0.000223486 0.000001471 10 6 0.003523551 0.004653410 0.004581454 11 6 -0.004296471 -0.003206127 -0.002042268 12 6 0.002689905 -0.002929314 0.001589575 13 6 -0.004491342 0.001796779 -0.002905941 14 1 -0.000164550 -0.000722995 0.000157699 15 1 0.000101680 -0.000124979 -0.000060813 16 1 0.000016671 -0.000098668 0.000109898 17 1 -0.000035603 0.000522440 0.000311702 18 6 -0.000049096 -0.000143715 -0.000079085 19 1 0.000071855 0.000135285 -0.000211371 20 1 -0.000215378 -0.000624461 0.000203225 21 6 0.000426362 0.000624390 0.000099724 22 1 0.000013396 0.000219109 0.000039395 23 1 -0.000354677 -0.000019300 -0.000013712 ------------------------------------------------------------------- Cartesian Forces: Max 0.004653410 RMS 0.001626051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005592553 RMS 0.000590615 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04045 0.00077 0.00280 0.00416 0.00595 Eigenvalues --- 0.00760 0.00969 0.00976 0.01253 0.01289 Eigenvalues --- 0.01342 0.01622 0.01732 0.01814 0.01904 Eigenvalues --- 0.02089 0.02275 0.02345 0.02439 0.02798 Eigenvalues --- 0.03039 0.03152 0.03539 0.03678 0.03776 Eigenvalues --- 0.04825 0.05202 0.05236 0.05804 0.05964 Eigenvalues --- 0.06314 0.07546 0.08131 0.09948 0.10475 Eigenvalues --- 0.10662 0.11311 0.11780 0.14865 0.18925 Eigenvalues --- 0.23632 0.25249 0.25572 0.26958 0.27810 Eigenvalues --- 0.27941 0.28813 0.28921 0.31060 0.31522 Eigenvalues --- 0.33053 0.34833 0.34926 0.36118 0.36695 Eigenvalues --- 0.38030 0.38821 0.42196 0.48987 0.55899 Eigenvalues --- 0.67317 1.17444 1.18318 Eigenvectors required to have negative eigenvalues: R7 R11 R8 R12 R16 1 0.41562 0.38554 0.23914 0.22046 0.18432 R17 D23 D20 D10 D68 1 0.17096 0.15857 -0.15114 -0.14227 0.14049 RFO step: Lambda0=1.518859339D-05 Lambda=-3.33133919D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01753338 RMS(Int)= 0.00024145 Iteration 2 RMS(Cart)= 0.00024321 RMS(Int)= 0.00011212 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81138 0.00070 0.00000 0.00110 0.00106 2.81244 R2 2.66390 0.00046 0.00000 0.00019 0.00017 2.66407 R3 2.30645 -0.00001 0.00000 0.00003 0.00003 2.30648 R4 4.56874 0.00050 0.00000 0.00571 0.00584 4.57458 R5 2.65581 0.00288 0.00000 0.01067 0.01054 2.66635 R6 2.06833 -0.00119 0.00000 -0.00437 -0.00426 2.06408 R7 4.10412 0.00063 0.00000 0.00045 0.00017 4.10429 R8 4.83739 -0.00001 0.00000 0.00507 0.00500 4.84240 R9 2.81228 0.00030 0.00000 0.00008 0.00003 2.81231 R10 2.06586 -0.00026 0.00000 -0.00128 -0.00119 2.06467 R11 4.10162 0.00080 0.00000 -0.00427 -0.00448 4.09714 R12 4.84080 0.00011 0.00000 -0.00594 -0.00597 4.83483 R13 2.66359 0.00054 0.00000 0.00001 0.00001 2.66359 R14 2.30641 -0.00015 0.00000 0.00002 0.00002 2.30643 R15 4.54893 0.00010 0.00000 0.01384 0.01385 4.56278 R16 4.55854 0.00041 0.00000 0.01156 0.01160 4.57014 R17 4.59811 0.00012 0.00000 -0.01194 -0.01187 4.58624 R18 2.62203 0.00559 0.00000 0.01503 0.01503 2.63706 R19 2.08577 -0.00057 0.00000 -0.00338 -0.00323 2.08255 R20 2.81659 -0.00078 0.00000 -0.00198 -0.00192 2.81467 R21 2.64146 0.00060 0.00000 -0.00208 -0.00203 2.63943 R22 2.07828 -0.00008 0.00000 -0.00070 -0.00070 2.07758 R23 2.64115 -0.00360 0.00000 -0.00755 -0.00752 2.63363 R24 2.07768 -0.00003 0.00000 0.00011 0.00011 2.07779 R25 2.08415 -0.00042 0.00000 -0.00135 -0.00125 2.08290 R26 2.81358 0.00093 0.00000 0.00245 0.00247 2.81606 R27 2.12843 -0.00015 0.00000 -0.00030 -0.00030 2.12813 R28 2.12487 -0.00009 0.00000 -0.00100 -0.00092 2.12395 R29 2.87795 -0.00028 0.00000 -0.00210 -0.00200 2.87595 R30 2.12808 -0.00005 0.00000 -0.00003 -0.00003 2.12805 R31 2.12518 -0.00004 0.00000 -0.00127 -0.00120 2.12398 A1 1.90264 -0.00008 0.00000 0.00108 0.00100 1.90364 A2 2.35301 0.00026 0.00000 0.00093 0.00086 2.35387 A3 1.61237 -0.00012 0.00000 -0.00155 -0.00180 1.61057 A4 2.02754 -0.00017 0.00000 -0.00201 -0.00187 2.02566 A5 1.58912 -0.00009 0.00000 -0.03354 -0.03353 1.55559 A6 1.51947 0.00012 0.00000 0.02776 0.02788 1.54735 A7 1.86825 -0.00015 0.00000 -0.00178 -0.00174 1.86651 A8 2.09808 0.00012 0.00000 0.00429 0.00425 2.10233 A9 1.75252 -0.00020 0.00000 -0.00816 -0.00825 1.74427 A10 1.58869 0.00013 0.00000 -0.01363 -0.01367 1.57502 A11 2.20052 0.00013 0.00000 -0.00164 -0.00158 2.19895 A12 1.87769 -0.00021 0.00000 -0.00129 -0.00152 1.87617 A13 2.31931 -0.00033 0.00000 -0.00244 -0.00278 2.31653 A14 1.27809 0.00007 0.00000 0.01512 0.01522 1.29331 A15 1.86914 -0.00047 0.00000 -0.00162 -0.00162 1.86752 A16 2.20048 0.00022 0.00000 -0.00164 -0.00158 2.19890 A17 1.87383 -0.00025 0.00000 0.00008 -0.00012 1.87371 A18 2.31410 -0.00036 0.00000 0.00096 0.00065 2.31475 A19 2.10241 0.00035 0.00000 -0.00104 -0.00108 2.10134 A20 1.71853 0.00040 0.00000 0.01420 0.01416 1.73269 A21 1.53445 0.00030 0.00000 0.01963 0.01962 1.55408 A22 1.32343 0.00003 0.00000 -0.01036 -0.01029 1.31314 A23 1.90168 0.00026 0.00000 0.00157 0.00151 1.90319 A24 2.35297 -0.00001 0.00000 0.00049 0.00043 2.35341 A25 1.61437 -0.00024 0.00000 -0.00204 -0.00232 1.61206 A26 2.02853 -0.00025 0.00000 -0.00206 -0.00195 2.02658 A27 1.48239 0.00001 0.00000 0.03837 0.03831 1.52070 A28 1.59522 0.00020 0.00000 -0.02341 -0.02323 1.57199 A29 1.88274 0.00044 0.00000 0.00097 0.00100 1.88374 A30 1.62169 -0.00028 0.00000 -0.00165 -0.00170 1.61999 A31 1.73550 0.00030 0.00000 0.00496 0.00483 1.74033 A32 1.46538 0.00028 0.00000 -0.01112 -0.01105 1.45434 A33 1.40031 -0.00012 0.00000 0.01272 0.01275 1.41306 A34 2.19514 -0.00002 0.00000 0.00583 0.00550 2.20063 A35 2.10466 0.00052 0.00000 -0.00216 -0.00218 2.10248 A36 2.09252 -0.00104 0.00000 -0.00455 -0.00452 2.08799 A37 2.01905 0.00057 0.00000 0.00397 0.00397 2.02302 A38 2.06000 -0.00041 0.00000 0.00179 0.00172 2.06171 A39 2.11153 0.00027 0.00000 -0.00395 -0.00392 2.10761 A40 2.10017 0.00011 0.00000 0.00127 0.00128 2.10145 A41 2.06376 0.00038 0.00000 -0.00257 -0.00262 2.06114 A42 2.09962 -0.00003 0.00000 0.00186 0.00186 2.10148 A43 2.10588 -0.00030 0.00000 0.00205 0.00206 2.10794 A44 1.60565 0.00080 0.00000 0.01122 0.01123 1.61687 A45 1.74576 -0.00046 0.00000 -0.00112 -0.00130 1.74446 A46 1.42177 0.00047 0.00000 0.01947 0.01955 1.44132 A47 1.43037 0.00006 0.00000 -0.00779 -0.00777 1.42260 A48 2.20744 -0.00052 0.00000 -0.00183 -0.00217 2.20527 A49 2.10003 -0.00020 0.00000 0.00348 0.00341 2.10343 A50 2.09062 0.00046 0.00000 -0.00075 -0.00074 2.08988 A51 2.02640 -0.00031 0.00000 -0.00627 -0.00622 2.02017 A52 1.87437 0.00003 0.00000 -0.00119 -0.00114 1.87324 A53 1.91978 0.00005 0.00000 0.00415 0.00404 1.92382 A54 1.98142 -0.00008 0.00000 -0.00084 -0.00089 1.98052 A55 1.85544 0.00005 0.00000 -0.00062 -0.00056 1.85488 A56 1.90298 -0.00007 0.00000 0.00232 0.00236 1.90534 A57 1.92482 0.00003 0.00000 -0.00374 -0.00371 1.92111 A58 1.85404 0.00019 0.00000 0.00692 0.00647 1.86052 A59 1.98052 0.00072 0.00000 0.00161 0.00149 1.98201 A60 1.87270 -0.00024 0.00000 -0.00011 -0.00004 1.87266 A61 1.92548 -0.00001 0.00000 -0.00025 -0.00033 1.92514 A62 1.90679 -0.00022 0.00000 -0.00162 -0.00154 1.90525 A63 1.91875 -0.00038 0.00000 -0.00045 -0.00039 1.91836 A64 1.85473 0.00009 0.00000 0.00076 0.00076 1.85549 A65 1.87370 0.00041 0.00000 -0.00597 -0.00633 1.86737 D1 -0.00203 0.00007 0.00000 -0.00631 -0.00628 -0.00832 D2 -2.67300 -0.00015 0.00000 -0.00722 -0.00735 -2.68035 D3 1.95596 -0.00029 0.00000 -0.01161 -0.01181 1.94415 D4 2.36884 -0.00029 0.00000 -0.01585 -0.01602 2.35282 D5 3.13689 0.00017 0.00000 -0.00792 -0.00777 3.12912 D6 0.46592 -0.00005 0.00000 -0.00883 -0.00883 0.45709 D7 -1.18830 -0.00019 0.00000 -0.01322 -0.01330 -1.20160 D8 -0.77542 -0.00019 0.00000 -0.01746 -0.01751 -0.79293 D9 -1.60656 0.00021 0.00000 0.02969 0.02979 -1.57677 D10 2.00566 -0.00001 0.00000 0.02878 0.02873 2.03439 D11 0.35143 -0.00015 0.00000 0.02439 0.02426 0.37570 D12 0.76431 -0.00015 0.00000 0.02015 0.02006 0.78437 D13 0.01646 -0.00016 0.00000 -0.00029 -0.00030 0.01616 D14 -3.12303 -0.00023 0.00000 0.00098 0.00087 -3.12215 D15 1.63755 -0.00032 0.00000 -0.01349 -0.01377 1.62378 D16 0.13499 -0.00014 0.00000 -0.04359 -0.04364 0.09135 D17 -1.76881 -0.00005 0.00000 -0.04293 -0.04315 -1.81197 D18 2.48716 0.00012 0.00000 -0.04240 -0.04219 2.44497 D19 -0.01241 0.00004 0.00000 0.00994 0.00993 -0.00248 D20 -2.65966 -0.00025 0.00000 0.01906 0.01893 -2.64073 D21 1.81883 0.00020 0.00000 0.02526 0.02511 1.84394 D22 1.79153 -0.00018 0.00000 0.03745 0.03737 1.82890 D23 2.62299 0.00027 0.00000 0.01299 0.01308 2.63607 D24 -0.02427 -0.00002 0.00000 0.02210 0.02209 -0.00217 D25 -1.82896 0.00042 0.00000 0.02830 0.02827 -1.80069 D26 -1.85627 0.00004 0.00000 0.04050 0.04053 -1.81573 D27 -1.88312 0.00043 0.00000 0.02046 0.02060 -1.86252 D28 1.75281 0.00014 0.00000 0.02958 0.02961 1.78242 D29 -0.05188 0.00058 0.00000 0.03578 0.03578 -0.01610 D30 -0.07919 0.00020 0.00000 0.04797 0.04805 -0.03114 D31 -1.89869 0.00023 0.00000 0.03385 0.03390 -1.86479 D32 1.73724 -0.00006 0.00000 0.04297 0.04290 1.78014 D33 -0.06745 0.00038 0.00000 0.04917 0.04908 -0.01837 D34 -0.09476 0.00000 0.00000 0.06136 0.06134 -0.03341 D35 -2.94746 0.00114 0.00000 -0.01903 -0.01900 -2.96646 D36 -0.83644 0.00005 0.00000 -0.02329 -0.02326 -0.85970 D37 -0.99676 0.00082 0.00000 -0.02479 -0.02478 -1.02154 D38 1.11426 -0.00027 0.00000 -0.02904 -0.02904 1.08522 D39 0.02299 -0.00014 0.00000 -0.01048 -0.01048 0.01251 D40 -3.11929 -0.00018 0.00000 -0.00568 -0.00582 -3.12511 D41 1.51524 -0.00022 0.00000 0.02943 0.02929 1.54453 D42 2.70358 0.00010 0.00000 -0.01917 -0.01905 2.68454 D43 -0.43871 0.00006 0.00000 -0.01437 -0.01438 -0.45309 D44 -2.08736 0.00003 0.00000 0.02074 0.02073 -2.06663 D45 -1.91759 0.00010 0.00000 -0.01562 -0.01541 -1.93300 D46 1.22331 0.00007 0.00000 -0.01083 -0.01074 1.21257 D47 -0.42534 0.00003 0.00000 0.02428 0.02437 -0.40098 D48 -2.31941 0.00024 0.00000 -0.01883 -0.01868 -2.33808 D49 0.82149 0.00020 0.00000 -0.01403 -0.01401 0.80748 D50 -0.82716 0.00017 0.00000 0.02108 0.02110 -0.80607 D51 1.07768 0.00077 0.00000 -0.02656 -0.02660 1.05108 D52 -1.02934 0.00019 0.00000 -0.02816 -0.02822 -1.05756 D53 3.01449 0.00035 0.00000 -0.02272 -0.02280 2.99169 D54 0.90746 -0.00023 0.00000 -0.02433 -0.02441 0.88305 D55 -0.02418 0.00018 0.00000 0.00644 0.00647 -0.01771 D56 3.11796 0.00021 0.00000 0.00265 0.00279 3.12075 D57 -1.61077 0.00046 0.00000 -0.00439 -0.00412 -1.61489 D58 -0.00544 -0.00025 0.00000 -0.04228 -0.04217 -0.04762 D59 1.89383 0.00004 0.00000 -0.03994 -0.03972 1.85411 D60 -2.36116 -0.00023 0.00000 -0.04060 -0.04078 -2.40194 D61 1.20154 -0.00005 0.00000 -0.00670 -0.00682 1.19472 D62 -1.77824 0.00016 0.00000 -0.00057 -0.00064 -1.77887 D63 1.64630 -0.00021 0.00000 -0.01234 -0.01252 1.63378 D64 -1.33347 0.00000 0.00000 -0.00621 -0.00634 -1.33981 D65 2.95332 -0.00032 0.00000 -0.00372 -0.00380 2.94952 D66 -0.02646 -0.00011 0.00000 0.00241 0.00239 -0.02407 D67 -0.58968 -0.00004 0.00000 -0.01067 -0.01063 -0.60031 D68 2.71372 0.00017 0.00000 -0.00454 -0.00444 2.70928 D69 3.04320 -0.00003 0.00000 -0.01243 -0.01238 3.03082 D70 1.03108 -0.00013 0.00000 -0.01319 -0.01318 1.01790 D71 -1.13504 -0.00015 0.00000 -0.01086 -0.01077 -1.14581 D72 2.93108 0.00010 0.00000 0.00325 0.00329 2.93438 D73 0.91897 0.00000 0.00000 0.00249 0.00249 0.92146 D74 -1.24716 -0.00002 0.00000 0.00482 0.00491 -1.24225 D75 -1.51353 -0.00045 0.00000 -0.01254 -0.01264 -1.52617 D76 2.75754 -0.00055 0.00000 -0.01331 -0.01344 2.74410 D77 0.59141 -0.00057 0.00000 -0.01098 -0.01102 0.58039 D78 1.24558 -0.00017 0.00000 -0.02041 -0.02043 1.22516 D79 -0.76653 -0.00027 0.00000 -0.02118 -0.02123 -0.78776 D80 -2.93266 -0.00029 0.00000 -0.01885 -0.01881 -2.95147 D81 -0.01809 0.00030 0.00000 0.01523 0.01523 -0.00286 D82 -2.98237 0.00006 0.00000 0.00656 0.00661 -2.97576 D83 2.96278 0.00011 0.00000 0.00865 0.00857 2.97135 D84 -0.00150 -0.00014 0.00000 -0.00003 -0.00005 -0.00155 D85 -1.19367 -0.00028 0.00000 -0.00507 -0.00493 -1.19860 D86 -1.62314 -0.00003 0.00000 -0.00927 -0.00912 -1.63226 D87 -2.93942 -0.00047 0.00000 -0.01139 -0.01138 -2.95080 D88 0.59960 -0.00025 0.00000 0.00017 0.00012 0.59972 D89 1.76994 0.00000 0.00000 0.00362 0.00370 1.77365 D90 1.34048 0.00024 0.00000 -0.00059 -0.00049 1.33998 D91 0.02420 -0.00019 0.00000 -0.00270 -0.00275 0.02145 D92 -2.71997 0.00002 0.00000 0.00886 0.00875 -2.71122 D93 1.16678 0.00026 0.00000 -0.00919 -0.00929 1.15749 D94 -3.00840 0.00027 0.00000 -0.01030 -0.01033 -3.01873 D95 -0.99510 0.00025 0.00000 -0.00959 -0.00962 -1.00472 D96 1.23632 0.00016 0.00000 0.00463 0.00457 1.24089 D97 -2.93886 0.00017 0.00000 0.00352 0.00353 -2.93533 D98 -0.92555 0.00015 0.00000 0.00423 0.00424 -0.92132 D99 -0.54644 -0.00053 0.00000 -0.02157 -0.02157 -0.56802 D100 1.56156 -0.00052 0.00000 -0.02267 -0.02261 1.53895 D101 -2.70832 -0.00055 0.00000 -0.02197 -0.02190 -2.73022 D102 2.97636 -0.00033 0.00000 -0.01258 -0.01267 2.96369 D103 -1.19882 -0.00032 0.00000 -0.01368 -0.01371 -1.21253 D104 0.81448 -0.00035 0.00000 -0.01298 -0.01300 0.80149 D105 -0.78769 0.00015 0.00000 0.03171 0.03174 -0.75595 D106 -2.81177 0.00005 0.00000 0.03136 0.03136 -2.78041 D107 1.41090 0.00010 0.00000 0.03094 0.03083 1.44173 D108 -0.03041 -0.00015 0.00000 0.02138 0.02140 -0.00902 D109 -2.11910 -0.00016 0.00000 0.02161 0.02156 -2.09754 D110 2.13512 0.00007 0.00000 0.02188 0.02175 2.15687 D111 2.05831 -0.00021 0.00000 0.02095 0.02102 2.07933 D112 -0.03037 -0.00022 0.00000 0.02118 0.02118 -0.00919 D113 -2.05934 0.00001 0.00000 0.02145 0.02137 -2.03796 D114 -2.19381 -0.00018 0.00000 0.01943 0.01961 -2.17420 D115 2.00069 -0.00019 0.00000 0.01965 0.01977 2.02047 D116 -0.02827 0.00004 0.00000 0.01993 0.01996 -0.00831 D117 0.69689 0.00022 0.00000 0.02686 0.02687 0.72376 D118 -1.50028 -0.00043 0.00000 0.02529 0.02548 -1.47479 D119 2.72147 -0.00002 0.00000 0.02702 0.02708 2.74855 Item Value Threshold Converged? Maximum Force 0.005593 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.082807 0.001800 NO RMS Displacement 0.017522 0.001200 NO Predicted change in Energy=-1.696773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400320 1.131784 -0.274670 2 6 0 0.245958 0.705690 -1.111846 3 6 0 0.241877 -0.705255 -1.119091 4 6 0 1.395385 -1.147999 -0.289534 5 1 0 -0.129441 1.352743 -1.907733 6 1 0 -0.139094 -1.342055 -1.921005 7 8 0 2.061894 -0.012939 0.214582 8 8 0 1.872727 2.207097 0.057348 9 8 0 1.863102 -2.230134 0.026496 10 6 0 -1.395091 1.356938 0.153052 11 6 0 -2.346454 0.690317 -0.620168 12 6 0 -2.339759 -0.706372 -0.612635 13 6 0 -1.380833 -1.353917 0.164169 14 1 0 -1.244618 2.442794 0.040103 15 1 0 -2.974571 1.239863 -1.335825 16 1 0 -2.963694 -1.269693 -1.321374 17 1 0 -1.219830 -2.439749 0.064451 18 6 0 -0.959503 0.771075 1.451325 19 1 0 -1.674812 1.136061 2.240847 20 1 0 0.053003 1.167222 1.736194 21 6 0 -0.944982 -0.750740 1.455249 22 1 0 -1.645941 -1.125039 2.253181 23 1 0 0.078234 -1.123109 1.733929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488278 0.000000 3 C 2.330182 1.410969 0.000000 4 C 2.279837 2.330996 1.488210 0.000000 5 H 2.248530 1.092263 2.234992 3.346248 0.000000 6 H 3.346654 2.235232 1.092574 2.248106 2.694847 7 O 1.409766 2.360818 2.360180 1.409514 3.342343 8 O 1.220534 2.503521 3.539135 3.406590 2.932600 9 O 3.406958 3.539779 2.503197 1.220512 4.533043 10 C 2.836893 2.171897 2.924150 3.775890 2.418414 11 C 3.788480 2.638671 2.982617 4.182114 2.647976 12 C 4.181056 2.988154 2.630845 3.775014 3.286752 13 C 3.755809 2.918329 2.168112 2.820573 3.631084 14 H 2.968759 2.562486 3.669280 4.469012 2.495175 15 H 4.503044 3.272204 3.765103 5.088529 2.904236 16 H 5.089922 3.774640 3.261165 4.481191 3.905634 17 H 4.442526 3.664150 2.558482 2.938243 4.411514 18 C 2.945834 2.833241 3.198422 3.501275 3.508648 19 H 3.972944 3.887818 4.284078 4.587577 4.432362 20 H 2.420764 2.891639 3.419722 3.356459 3.653206 21 C 3.469432 3.182688 2.835125 2.946082 4.049617 22 H 4.556642 4.272500 3.887454 3.964289 5.074681 23 H 3.296501 3.386897 2.888097 2.414519 4.408477 6 7 8 9 10 6 H 0.000000 7 O 3.342399 0.000000 8 O 4.534069 2.233623 0.000000 9 O 2.930911 2.234021 4.437349 0.000000 10 C 3.628196 3.719018 3.377953 4.847569 0.000000 11 C 3.270344 4.541466 4.534440 5.164065 1.395473 12 C 2.637964 4.532074 5.165484 4.516014 2.394979 13 C 2.426934 3.695015 4.824717 3.363008 2.710916 14 H 4.403772 4.122389 3.126290 5.611984 1.102036 15 H 3.879261 5.416573 5.135443 6.107363 2.173758 16 H 2.888453 5.403252 6.113912 5.102662 3.396122 17 H 2.512959 4.084319 5.581859 3.090283 3.801763 18 C 4.063372 3.357537 3.467977 4.359414 1.489457 19 H 5.081387 4.403285 4.301142 5.362038 2.117998 20 H 4.439424 2.782756 2.685380 4.212073 2.153905 21 C 3.521108 3.335403 4.317687 3.480701 2.518059 22 H 4.443143 4.375008 5.320324 4.300319 3.260932 23 H 3.667930 2.734191 4.137802 2.706766 3.289451 11 12 13 14 15 11 C 0.000000 12 C 1.396725 0.000000 13 C 2.393011 1.393657 0.000000 14 H 2.172827 3.397447 3.801179 0.000000 15 H 1.099408 2.171134 3.393771 2.516538 0.000000 16 H 2.171247 1.099517 2.172414 4.311775 2.509621 17 H 3.396365 2.171931 1.102223 4.882667 4.310387 18 C 2.494241 2.889271 2.519896 2.206237 3.471090 19 H 2.972406 3.461080 3.255611 2.595359 3.806932 20 H 3.396657 3.840920 3.298984 2.487494 4.313791 21 C 2.889312 2.494698 1.490193 3.505864 3.983947 22 H 3.470212 2.978182 2.118169 4.217607 4.498776 23 H 3.835283 3.395103 2.155526 4.163490 4.932205 16 17 18 19 20 16 H 0.000000 17 H 2.516069 0.000000 18 C 3.983638 3.507218 0.000000 19 H 4.487571 4.210715 1.126156 0.000000 20 H 4.938395 4.174335 1.123945 1.800275 0.000000 21 C 3.471908 2.205133 1.521889 2.170215 2.180249 22 H 3.812459 2.588546 2.170119 2.261318 2.899681 23 H 4.313895 2.491118 2.178232 2.904133 2.290472 21 22 23 21 C 0.000000 22 H 1.126117 0.000000 23 H 1.123963 1.800669 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417924 1.144649 -0.241287 2 6 0 0.288109 0.700989 -1.102482 3 6 0 0.296002 -0.709946 -1.096576 4 6 0 1.432412 -1.135133 -0.234859 5 1 0 -0.072992 1.337460 -1.913376 6 1 0 -0.059789 -1.357330 -1.901576 7 8 0 2.076807 0.010189 0.274769 8 8 0 1.873015 2.226983 0.092104 9 8 0 1.901242 -2.210264 0.102693 10 6 0 -1.388948 1.349708 0.115622 11 6 0 -2.315395 0.667870 -0.674403 12 6 0 -2.297213 -0.728581 -0.653594 13 6 0 -1.352309 -1.360709 0.152539 14 1 0 -1.244824 2.435733 -0.003795 15 1 0 -2.930288 1.205409 -1.410377 16 1 0 -2.898793 -1.303723 -1.372100 17 1 0 -1.179831 -2.445987 0.067000 18 6 0 -0.980550 0.779552 1.429629 19 1 0 -1.718092 1.145616 2.197910 20 1 0 0.021294 1.186978 1.735511 21 6 0 -0.953410 -0.741982 1.448198 22 1 0 -1.670634 -1.114944 2.232180 23 1 0 0.065718 -1.102976 1.755371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200485 0.8805792 0.6752636 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5376802431 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504083205402E-01 A.U. after 15 cycles Convg = 0.3969D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092282 -0.000075739 -0.000119586 2 6 -0.000128103 -0.000737501 0.000310299 3 6 0.000017940 0.000645731 0.000314210 4 6 0.000036234 0.000193482 -0.000166516 5 1 0.000095114 0.000071823 -0.000227597 6 1 -0.000025701 0.000049306 0.000005203 7 8 -0.000039213 0.000031414 -0.000008588 8 8 -0.000053907 0.000040507 0.000012871 9 8 -0.000027677 -0.000042482 0.000071661 10 6 -0.000676635 -0.000765143 -0.000773745 11 6 0.000627836 0.000508576 0.000534686 12 6 -0.000620681 0.000758080 -0.000449452 13 6 0.000864633 -0.000497749 0.000734260 14 1 0.000031317 0.000051843 -0.000028826 15 1 0.000015261 0.000023416 -0.000003661 16 1 -0.000015108 0.000018349 -0.000013256 17 1 0.000003000 -0.000097945 -0.000098687 18 6 -0.000043452 0.000103767 -0.000051230 19 1 -0.000024284 0.000013814 0.000017822 20 1 0.000079108 -0.000049961 0.000002435 21 6 -0.000019286 -0.000024408 -0.000029580 22 1 0.000008457 -0.000008565 0.000013177 23 1 -0.000012573 -0.000210616 -0.000045902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000864633 RMS 0.000312266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001014585 RMS 0.000117320 Search for a saddle point. Step number 14 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 5 6 7 8 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04024 -0.00012 0.00274 0.00449 0.00594 Eigenvalues --- 0.00756 0.00972 0.00976 0.01255 0.01291 Eigenvalues --- 0.01349 0.01609 0.01735 0.01811 0.01901 Eigenvalues --- 0.02094 0.02292 0.02364 0.02450 0.02799 Eigenvalues --- 0.03030 0.03152 0.03531 0.03680 0.03777 Eigenvalues --- 0.04840 0.05206 0.05237 0.05808 0.05977 Eigenvalues --- 0.06341 0.07557 0.08144 0.09952 0.10479 Eigenvalues --- 0.10668 0.11333 0.11786 0.14887 0.18961 Eigenvalues --- 0.23640 0.25264 0.25603 0.26976 0.27820 Eigenvalues --- 0.27966 0.28827 0.28934 0.31083 0.31532 Eigenvalues --- 0.33066 0.34837 0.34944 0.36175 0.36698 Eigenvalues --- 0.38036 0.38834 0.42482 0.48994 0.55917 Eigenvalues --- 0.67367 1.17445 1.18319 Eigenvectors required to have negative eigenvalues: R7 R11 R8 R12 R16 1 0.40994 0.39330 0.23329 0.22522 0.18275 R17 D23 D20 D10 D68 1 0.17657 0.15649 -0.15226 -0.14173 0.13810 RFO step: Lambda0=1.863050470D-07 Lambda=-2.20923096D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.05581786 RMS(Int)= 0.00240821 Iteration 2 RMS(Cart)= 0.00245388 RMS(Int)= 0.00108401 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00108401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81244 -0.00013 0.00000 -0.00515 -0.00545 2.80699 R2 2.66407 -0.00008 0.00000 0.00108 0.00032 2.66439 R3 2.30648 0.00002 0.00000 0.00015 0.00015 2.30662 R4 4.57458 -0.00009 0.00000 -0.06566 -0.06527 4.50931 R5 2.66635 -0.00056 0.00000 -0.00860 -0.00935 2.65700 R6 2.06408 0.00018 0.00000 0.00165 0.00249 2.06656 R7 4.10429 -0.00003 0.00000 0.03876 0.03644 4.14073 R8 4.84240 0.00000 0.00000 0.03946 0.03940 4.88180 R9 2.81231 -0.00008 0.00000 0.00376 0.00345 2.81576 R10 2.06467 -0.00003 0.00000 0.00064 0.00154 2.06620 R11 4.09714 -0.00007 0.00000 -0.02876 -0.03112 4.06602 R12 4.83483 0.00001 0.00000 -0.02668 -0.02680 4.80803 R13 2.66359 -0.00009 0.00000 -0.00013 -0.00108 2.66252 R14 2.30643 0.00005 0.00000 0.00013 0.00013 2.30657 R15 4.56278 -0.00002 0.00000 0.06508 0.06566 4.62844 R16 4.57014 0.00001 0.00000 0.06558 0.06611 4.63625 R17 4.58624 -0.00001 0.00000 -0.06070 -0.06029 4.52595 R18 2.63706 -0.00101 0.00000 -0.01624 -0.01579 2.62127 R19 2.08255 0.00003 0.00000 0.00109 0.00230 2.08484 R20 2.81467 0.00013 0.00000 0.00183 0.00202 2.81668 R21 2.63943 -0.00021 0.00000 -0.00151 -0.00070 2.63873 R22 2.07758 0.00001 0.00000 0.00113 0.00113 2.07871 R23 2.63363 0.00088 0.00000 0.01496 0.01528 2.64891 R24 2.07779 0.00001 0.00000 -0.00072 -0.00072 2.07707 R25 2.08290 0.00007 0.00000 -0.00074 0.00044 2.08334 R26 2.81606 -0.00023 0.00000 -0.00353 -0.00351 2.81255 R27 2.12813 0.00003 0.00000 0.00003 0.00003 2.12816 R28 2.12395 0.00001 0.00000 0.00069 0.00152 2.12547 R29 2.87595 0.00006 0.00000 0.00168 0.00268 2.87863 R30 2.12805 0.00001 0.00000 0.00047 0.00047 2.12852 R31 2.12398 0.00000 0.00000 -0.00054 0.00020 2.12419 A1 1.90364 0.00003 0.00000 -0.00181 -0.00214 1.90150 A2 2.35387 -0.00004 0.00000 0.00060 0.00021 2.35408 A3 1.61057 0.00002 0.00000 0.00130 -0.00136 1.60921 A4 2.02566 0.00001 0.00000 0.00121 0.00194 2.02761 A5 1.55559 0.00000 0.00000 -0.10543 -0.10560 1.44999 A6 1.54735 -0.00001 0.00000 0.07718 0.07870 1.62605 A7 1.86651 0.00002 0.00000 0.00647 0.00655 1.87307 A8 2.10233 -0.00002 0.00000 0.00106 0.00078 2.10311 A9 1.74427 0.00003 0.00000 -0.03084 -0.03181 1.71246 A10 1.57502 -0.00002 0.00000 -0.05625 -0.05654 1.51848 A11 2.19895 -0.00002 0.00000 0.00414 0.00451 2.20346 A12 1.87617 0.00004 0.00000 -0.01266 -0.01416 1.86201 A13 2.31653 0.00004 0.00000 -0.01621 -0.01937 2.29716 A14 1.29331 0.00001 0.00000 0.04424 0.04522 1.33852 A15 1.86752 0.00010 0.00000 -0.00388 -0.00391 1.86362 A16 2.19890 -0.00007 0.00000 -0.00668 -0.00626 2.19264 A17 1.87371 0.00005 0.00000 0.01619 0.01471 1.88842 A18 2.31475 0.00006 0.00000 0.01996 0.01634 2.33109 A19 2.10134 -0.00005 0.00000 -0.00371 -0.00402 2.09732 A20 1.73269 -0.00006 0.00000 0.03568 0.03462 1.76730 A21 1.55408 -0.00004 0.00000 0.06188 0.06140 1.61547 A22 1.31314 -0.00001 0.00000 -0.04815 -0.04698 1.26616 A23 1.90319 -0.00004 0.00000 0.00105 0.00082 1.90401 A24 2.35341 0.00001 0.00000 -0.00028 -0.00094 2.35247 A25 1.61206 0.00003 0.00000 -0.00480 -0.00725 1.60480 A26 2.02658 0.00003 0.00000 -0.00076 0.00013 2.02671 A27 1.52070 0.00004 0.00000 0.11074 0.11038 1.63109 A28 1.57199 -0.00007 0.00000 -0.08115 -0.07957 1.49242 A29 1.88374 -0.00011 0.00000 -0.00180 -0.00137 1.88237 A30 1.61999 0.00010 0.00000 -0.01796 -0.01828 1.60171 A31 1.74033 -0.00007 0.00000 -0.00762 -0.00880 1.73153 A32 1.45434 -0.00001 0.00000 -0.04726 -0.04644 1.40789 A33 1.41306 0.00001 0.00000 0.03356 0.03414 1.44720 A34 2.20063 -0.00003 0.00000 -0.00742 -0.00996 2.19067 A35 2.10248 -0.00012 0.00000 0.00129 0.00118 2.10366 A36 2.08799 0.00018 0.00000 0.01205 0.01208 2.10007 A37 2.02302 -0.00008 0.00000 -0.00388 -0.00382 2.01920 A38 2.06171 0.00009 0.00000 0.00129 0.00094 2.06266 A39 2.10761 -0.00007 0.00000 -0.00012 0.00006 2.10768 A40 2.10145 -0.00002 0.00000 -0.00127 -0.00119 2.10025 A41 2.06114 -0.00009 0.00000 0.00125 0.00080 2.06194 A42 2.10148 0.00001 0.00000 -0.00009 0.00002 2.10150 A43 2.10794 0.00007 0.00000 -0.00164 -0.00140 2.10654 A44 1.61687 -0.00013 0.00000 0.01893 0.01844 1.63532 A45 1.74446 0.00008 0.00000 0.00207 0.00104 1.74550 A46 1.44132 -0.00005 0.00000 0.04769 0.04838 1.48970 A47 1.42260 -0.00002 0.00000 -0.03370 -0.03297 1.38963 A48 2.20527 0.00007 0.00000 0.00310 0.00072 2.20600 A49 2.10343 0.00005 0.00000 -0.00614 -0.00617 2.09726 A50 2.08988 -0.00011 0.00000 -0.01379 -0.01358 2.07630 A51 2.02017 0.00007 0.00000 0.01129 0.01122 2.03139 A52 1.87324 -0.00003 0.00000 0.00209 0.00314 1.87638 A53 1.92382 0.00001 0.00000 0.00015 -0.00153 1.92229 A54 1.98052 0.00003 0.00000 0.00522 0.00379 1.98432 A55 1.85488 -0.00001 0.00000 -0.00127 -0.00136 1.85351 A56 1.90534 0.00003 0.00000 -0.00078 -0.00059 1.90475 A57 1.92111 -0.00004 0.00000 -0.00562 -0.00361 1.91750 A58 1.86052 -0.00002 0.00000 0.04434 0.04120 1.90171 A59 1.98201 -0.00014 0.00000 -0.00374 -0.00509 1.97692 A60 1.87266 0.00006 0.00000 -0.00229 -0.00127 1.87139 A61 1.92514 -0.00002 0.00000 -0.00034 -0.00218 1.92296 A62 1.90525 0.00004 0.00000 0.00029 0.00037 1.90562 A63 1.91836 0.00010 0.00000 0.00621 0.00829 1.92665 A64 1.85549 -0.00003 0.00000 -0.00013 -0.00007 1.85541 A65 1.86737 -0.00005 0.00000 -0.03857 -0.04185 1.82552 D1 -0.00832 0.00000 0.00000 -0.01062 -0.01055 -0.01886 D2 -2.68035 0.00005 0.00000 -0.03383 -0.03489 -2.71523 D3 1.94415 0.00006 0.00000 -0.03470 -0.03650 1.90765 D4 2.35282 0.00004 0.00000 -0.05087 -0.05268 2.30014 D5 3.12912 -0.00001 0.00000 -0.00964 -0.00835 3.12077 D6 0.45709 0.00003 0.00000 -0.03285 -0.03269 0.42440 D7 -1.20160 0.00004 0.00000 -0.03372 -0.03430 -1.23590 D8 -0.79293 0.00003 0.00000 -0.04989 -0.05049 -0.84342 D9 -1.57677 -0.00001 0.00000 0.10064 0.10167 -1.47509 D10 2.03439 0.00004 0.00000 0.07742 0.07733 2.11172 D11 0.37570 0.00005 0.00000 0.07655 0.07572 0.45142 D12 0.78437 0.00003 0.00000 0.06039 0.05953 0.84390 D13 0.01616 0.00002 0.00000 0.00372 0.00354 0.01970 D14 -3.12215 0.00003 0.00000 0.00294 0.00181 -3.12034 D15 1.62378 0.00004 0.00000 -0.03132 -0.03406 1.58973 D16 0.09135 -0.00002 0.00000 -0.13064 -0.13194 -0.04060 D17 -1.81197 -0.00005 0.00000 -0.12494 -0.12797 -1.93994 D18 2.44497 -0.00006 0.00000 -0.12750 -0.12621 2.31875 D19 -0.00248 -0.00002 0.00000 0.01275 0.01275 0.01027 D20 -2.64073 0.00002 0.00000 0.04235 0.04133 -2.59940 D21 1.84394 -0.00003 0.00000 0.05782 0.05630 1.90024 D22 1.82890 0.00006 0.00000 0.11096 0.11090 1.93980 D23 2.63607 -0.00007 0.00000 0.03661 0.03766 2.67373 D24 -0.00217 -0.00003 0.00000 0.06621 0.06623 0.06406 D25 -1.80069 -0.00008 0.00000 0.08168 0.08120 -1.71949 D26 -1.81573 0.00001 0.00000 0.13483 0.13580 -1.67993 D27 -1.86252 -0.00008 0.00000 0.04998 0.05153 -1.81100 D28 1.78242 -0.00003 0.00000 0.07958 0.08010 1.86252 D29 -0.01610 -0.00009 0.00000 0.09505 0.09507 0.07897 D30 -0.03114 0.00001 0.00000 0.14820 0.14968 0.11853 D31 -1.86479 -0.00003 0.00000 0.09913 0.09908 -1.76572 D32 1.78014 0.00001 0.00000 0.12873 0.12765 1.90780 D33 -0.01837 -0.00005 0.00000 0.14420 0.14262 0.12425 D34 -0.03341 0.00005 0.00000 0.19734 0.19723 0.16381 D35 -2.96646 -0.00022 0.00000 -0.07690 -0.07630 -3.04277 D36 -0.85970 -0.00002 0.00000 -0.06984 -0.06921 -0.92891 D37 -1.02154 -0.00018 0.00000 -0.08633 -0.08573 -1.10727 D38 1.08522 0.00002 0.00000 -0.07928 -0.07864 1.00658 D39 0.01251 0.00003 0.00000 -0.01092 -0.01100 0.00152 D40 -3.12511 0.00002 0.00000 -0.01480 -0.01602 -3.14113 D41 1.54453 0.00008 0.00000 0.10466 0.10342 1.64795 D42 2.68454 -0.00002 0.00000 -0.03955 -0.03847 2.64606 D43 -0.45309 -0.00003 0.00000 -0.04344 -0.04350 -0.49658 D44 -2.06663 0.00003 0.00000 0.07602 0.07595 -1.99068 D45 -1.93300 -0.00002 0.00000 -0.04138 -0.03976 -1.97276 D46 1.21257 -0.00003 0.00000 -0.04526 -0.04479 1.16778 D47 -0.40098 0.00003 0.00000 0.07420 0.07466 -0.32632 D48 -2.33808 -0.00005 0.00000 -0.05703 -0.05534 -2.39343 D49 0.80748 -0.00006 0.00000 -0.06091 -0.06037 0.74711 D50 -0.80607 0.00000 0.00000 0.05855 0.05908 -0.74699 D51 1.05108 -0.00019 0.00000 -0.08941 -0.08999 0.96109 D52 -1.05756 -0.00007 0.00000 -0.07995 -0.08056 -1.13812 D53 2.99169 -0.00010 0.00000 -0.07461 -0.07512 2.91657 D54 0.88305 0.00003 0.00000 -0.06515 -0.06569 0.81736 D55 -0.01771 -0.00003 0.00000 0.00424 0.00439 -0.01332 D56 3.12075 -0.00002 0.00000 0.00731 0.00836 3.12911 D57 -1.61489 -0.00008 0.00000 -0.02873 -0.02619 -1.64108 D58 -0.04762 0.00000 0.00000 -0.13166 -0.12985 -0.17746 D59 1.85411 -0.00004 0.00000 -0.12750 -0.12456 1.72955 D60 -2.40194 -0.00001 0.00000 -0.12636 -0.12786 -2.52980 D61 1.19472 -0.00003 0.00000 -0.00123 -0.00244 1.19227 D62 -1.77887 -0.00002 0.00000 -0.00046 -0.00111 -1.77998 D63 1.63378 -0.00002 0.00000 -0.01888 -0.02053 1.61325 D64 -1.33981 -0.00001 0.00000 -0.01811 -0.01920 -1.35901 D65 2.94952 0.00002 0.00000 -0.00939 -0.00989 2.93963 D66 -0.02407 0.00003 0.00000 -0.00862 -0.00855 -0.03262 D67 -0.60031 -0.00003 0.00000 0.01616 0.01676 -0.58355 D68 2.70928 -0.00002 0.00000 0.01693 0.01810 2.72738 D69 3.03082 -0.00002 0.00000 -0.05036 -0.04974 2.98108 D70 1.01790 0.00000 0.00000 -0.05010 -0.04907 0.96883 D71 -1.14581 0.00002 0.00000 -0.04666 -0.04593 -1.19174 D72 2.93438 -0.00003 0.00000 -0.00908 -0.00954 2.92483 D73 0.92146 -0.00001 0.00000 -0.00881 -0.00887 0.91259 D74 -1.24225 0.00001 0.00000 -0.00537 -0.00573 -1.24798 D75 -1.52617 0.00010 0.00000 -0.07300 -0.07364 -1.59981 D76 2.74410 0.00012 0.00000 -0.07273 -0.07297 2.67113 D77 0.58039 0.00014 0.00000 -0.06929 -0.06983 0.51056 D78 1.22516 0.00003 0.00000 -0.04761 -0.04732 1.17784 D79 -0.78776 0.00005 0.00000 -0.04734 -0.04664 -0.83441 D80 -2.95147 0.00007 0.00000 -0.04390 -0.04350 -2.99497 D81 -0.00286 -0.00003 0.00000 0.01184 0.01184 0.00898 D82 -2.97576 0.00002 0.00000 0.01520 0.01579 -2.95997 D83 2.97135 -0.00004 0.00000 0.01119 0.01063 2.98198 D84 -0.00155 0.00001 0.00000 0.01455 0.01458 0.01303 D85 -1.19860 0.00006 0.00000 0.00190 0.00309 -1.19551 D86 -1.63226 0.00003 0.00000 -0.01637 -0.01473 -1.64700 D87 -2.95080 0.00010 0.00000 -0.00847 -0.00779 -2.95859 D88 0.59972 0.00005 0.00000 0.01314 0.01262 0.61233 D89 1.77365 0.00000 0.00000 -0.00132 -0.00073 1.77292 D90 1.33998 -0.00002 0.00000 -0.01959 -0.01855 1.32143 D91 0.02145 0.00004 0.00000 -0.01169 -0.01161 0.00984 D92 -2.71122 0.00000 0.00000 0.00992 0.00880 -2.70242 D93 1.15749 -0.00004 0.00000 -0.04598 -0.04659 1.11090 D94 -3.01873 -0.00005 0.00000 -0.04952 -0.05014 -3.06887 D95 -1.00472 -0.00006 0.00000 -0.05113 -0.05206 -1.05678 D96 1.24089 -0.00003 0.00000 -0.00631 -0.00608 1.23481 D97 -2.93533 -0.00003 0.00000 -0.00986 -0.00963 -2.94496 D98 -0.92132 -0.00004 0.00000 -0.01147 -0.01155 -0.93287 D99 -0.56802 0.00009 0.00000 -0.06593 -0.06527 -0.63329 D100 1.53895 0.00009 0.00000 -0.06947 -0.06882 1.47013 D101 -2.73022 0.00008 0.00000 -0.07108 -0.07075 -2.80097 D102 2.96369 0.00005 0.00000 -0.04170 -0.04195 2.92174 D103 -1.21253 0.00004 0.00000 -0.04524 -0.04550 -1.25803 D104 0.80149 0.00003 0.00000 -0.04685 -0.04742 0.75406 D105 -0.75595 -0.00001 0.00000 0.08478 0.08531 -0.67064 D106 -2.78041 0.00003 0.00000 0.08294 0.08313 -2.69727 D107 1.44173 0.00001 0.00000 0.08754 0.08649 1.52822 D108 -0.00902 0.00004 0.00000 0.09247 0.09238 0.08336 D109 -2.09754 0.00003 0.00000 0.09761 0.09701 -2.00052 D110 2.15687 -0.00002 0.00000 0.09408 0.09216 2.24903 D111 2.07933 0.00004 0.00000 0.09796 0.09842 2.17776 D112 -0.00919 0.00003 0.00000 0.10309 0.10306 0.09387 D113 -2.03796 -0.00001 0.00000 0.09956 0.09821 -1.93976 D114 -2.17420 0.00003 0.00000 0.09278 0.09440 -2.07980 D115 2.02047 0.00002 0.00000 0.09791 0.09903 2.11950 D116 -0.00831 -0.00003 0.00000 0.09439 0.09418 0.08587 D117 0.72376 0.00001 0.00000 0.09024 0.08937 0.81313 D118 -1.47479 0.00013 0.00000 0.09081 0.09150 -1.38329 D119 2.74855 0.00005 0.00000 0.08729 0.08673 2.83528 Item Value Threshold Converged? Maximum Force 0.001015 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.255313 0.001800 NO RMS Displacement 0.055797 0.001200 NO Predicted change in Energy=-1.624033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.380265 1.181707 -0.340258 2 6 0 0.233484 0.685479 -1.143409 3 6 0 0.255638 -0.718999 -1.081386 4 6 0 1.414547 -1.093386 -0.222914 5 1 0 -0.177934 1.290433 -1.956232 6 1 0 -0.087162 -1.396777 -1.867898 7 8 0 2.062081 0.079132 0.214149 8 8 0 1.833218 2.283684 -0.074972 9 8 0 1.894679 -2.147637 0.161602 10 6 0 -1.381513 1.348295 0.180871 11 6 0 -2.338740 0.716623 -0.599387 12 6 0 -2.347899 -0.679358 -0.630363 13 6 0 -1.395877 -1.363937 0.137683 14 1 0 -1.212615 2.434784 0.090432 15 1 0 -2.964737 1.291940 -1.297350 16 1 0 -2.970934 -1.215547 -1.360042 17 1 0 -1.257195 -2.450009 0.008758 18 6 0 -0.917329 0.725884 1.453192 19 1 0 -1.568176 1.123211 2.281923 20 1 0 0.130143 1.061143 1.688711 21 6 0 -0.985517 -0.795892 1.450724 22 1 0 -1.743962 -1.133638 2.211901 23 1 0 -0.000587 -1.232555 1.771309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485395 0.000000 3 C 2.329537 1.406022 0.000000 4 C 2.278376 2.325206 1.490038 0.000000 5 H 2.247482 1.093579 2.234089 3.350072 0.000000 6 H 3.337006 2.227889 1.093387 2.247921 2.690193 7 O 1.409934 2.356775 2.361919 1.408944 3.345963 8 O 1.220613 2.500993 3.538041 3.406138 2.927528 9 O 3.406026 3.534002 2.504492 1.220583 4.538862 10 C 2.815447 2.191177 2.923569 3.734006 2.453397 11 C 3.756920 2.629310 3.004019 4.183902 2.615219 12 C 4.176952 2.964715 2.642612 3.807024 3.216637 13 C 3.796801 2.914811 2.151645 2.846351 3.593542 14 H 2.911824 2.583338 3.670868 4.410006 2.562994 15 H 4.450529 3.258851 3.802805 5.101208 2.863633 16 H 5.071461 3.732175 3.276427 4.532155 3.799504 17 H 4.501930 3.657992 2.544302 3.005379 4.360837 18 C 2.950114 2.840483 3.144460 3.399518 3.534062 19 H 3.946208 3.894932 4.246397 4.481535 4.463485 20 H 2.386222 2.858795 3.295162 3.153728 3.665119 21 C 3.565871 3.226446 2.820986 2.941067 4.075818 22 H 4.651358 4.298557 3.875057 3.988248 5.069704 23 H 3.492009 3.497031 2.909856 2.449265 4.504607 6 7 8 9 10 6 H 0.000000 7 O 3.336536 0.000000 8 O 4.521973 2.235177 0.000000 9 O 2.934340 2.233670 4.438057 0.000000 10 C 3.661723 3.670180 3.357813 4.791173 0.000000 11 C 3.338441 4.520561 4.487308 5.167681 1.387118 12 C 2.675278 4.553727 5.154592 4.558784 2.388175 13 C 2.395030 3.747769 4.876209 3.382679 2.712613 14 H 4.447759 4.035845 3.054062 5.537050 1.103252 15 H 3.979342 5.387433 5.049568 6.129694 2.166774 16 H 2.933752 5.430056 6.080781 5.182507 3.387323 17 H 2.449513 4.178078 5.653806 3.170032 3.804233 18 C 4.027966 3.290958 3.511059 4.222880 1.490525 19 H 5.075900 4.306340 4.297806 5.213979 2.121304 20 H 4.328748 2.621272 2.739644 3.967608 2.154331 21 C 3.490180 3.403328 4.444863 3.432867 2.523268 22 H 4.411234 4.466295 5.450146 4.297863 3.227452 23 H 3.643939 2.898253 4.374418 2.649635 3.331251 11 12 13 14 15 11 C 0.000000 12 C 1.396355 0.000000 13 C 2.400207 1.401744 0.000000 14 H 2.167045 3.392093 3.803432 0.000000 15 H 1.100006 2.170571 3.402105 2.510370 0.000000 16 H 2.170610 1.099137 2.178532 4.303543 2.508279 17 H 3.401050 2.175618 1.102455 4.885679 4.315530 18 C 2.496713 2.891788 2.515338 2.205594 3.475309 19 H 3.010155 3.512639 3.288367 2.578620 3.845783 20 H 3.383707 3.814202 3.258134 2.498876 4.306751 21 C 2.884766 2.490098 1.488338 3.512725 3.978475 22 H 3.417685 2.941016 2.115793 4.185283 4.437180 23 H 3.858297 3.403517 2.152401 4.212331 4.957411 16 17 18 19 20 16 H 0.000000 17 H 2.516825 0.000000 18 C 3.987572 3.505452 0.000000 19 H 4.549882 4.246397 1.126173 0.000000 20 H 4.908655 4.132207 1.124751 1.800012 0.000000 21 C 3.466756 2.211149 1.523306 2.171023 2.179430 22 H 3.777691 2.612204 2.171816 2.264768 2.933098 23 H 4.316087 2.483515 2.185657 2.875360 2.298905 21 22 23 21 C 0.000000 22 H 1.126366 0.000000 23 H 1.124071 1.800906 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457353 -1.121427 -0.228079 2 6 0 -0.311430 -0.724553 -1.085837 3 6 0 -0.273195 0.680752 -1.109363 4 6 0 -1.393391 1.155951 -0.249387 5 1 0 0.053668 -1.394558 -1.869235 6 1 0 0.077729 1.294504 -1.943423 7 8 0 -2.078212 0.040999 0.273132 8 8 0 -1.949207 -2.184793 0.114308 9 8 0 -1.819114 2.251229 0.080686 10 6 0 1.307295 -1.375843 0.239610 11 6 0 2.270140 -0.834310 -0.599298 12 6 0 2.336948 0.555571 -0.715813 13 6 0 1.434097 1.325707 0.030270 14 1 0 1.090833 -2.457467 0.219653 15 1 0 2.853697 -1.477145 -1.274750 16 1 0 2.963278 1.019404 -1.490843 17 1 0 1.337796 2.407043 -0.161681 18 6 0 0.901817 -0.658502 1.481654 19 1 0 1.556158 -1.033078 2.318193 20 1 0 -0.152497 -0.933297 1.760893 21 6 0 1.033568 0.855985 1.384554 22 1 0 1.824447 1.205735 2.106279 23 1 0 0.076183 1.353396 1.700040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211325 0.8813583 0.6753817 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6358070048 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.500401273040E-01 A.U. after 19 cycles Convg = 0.4441D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000687662 0.000806338 0.000321066 2 6 -0.001277002 0.004640121 -0.000890026 3 6 0.000670860 -0.003378869 -0.001980900 4 6 -0.000225632 -0.001093989 0.000935031 5 1 0.000139982 -0.000503461 0.000847451 6 1 0.000011549 -0.000306079 0.000015020 7 8 0.000536428 -0.000140185 0.000076634 8 8 0.000112905 -0.000170004 0.000137807 9 8 0.000078503 0.000188575 -0.000295088 10 6 0.005015837 0.003524165 0.004033324 11 6 -0.004065108 -0.002817575 -0.003073276 12 6 0.004439615 -0.004905027 0.002790549 13 6 -0.006502695 0.003507664 -0.004221481 14 1 0.000157527 -0.000452671 0.000038503 15 1 -0.000055442 -0.000153971 -0.000096521 16 1 -0.000064806 -0.000152252 0.000193223 17 1 0.000132685 0.000433467 0.000454556 18 6 0.000200088 -0.000445539 0.000367872 19 1 -0.000087102 -0.000119820 -0.000297675 20 1 -0.000475599 0.000084113 0.000282432 21 6 0.000339737 0.000530653 0.000292410 22 1 0.000124899 0.000131014 0.000134750 23 1 0.000105110 0.000793333 -0.000065662 ------------------------------------------------------------------- Cartesian Forces: Max 0.006502695 RMS 0.001937881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006013988 RMS 0.000720105 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04055 0.00079 0.00270 0.00507 0.00589 Eigenvalues --- 0.00766 0.00972 0.00976 0.01259 0.01293 Eigenvalues --- 0.01349 0.01608 0.01734 0.01812 0.01908 Eigenvalues --- 0.02102 0.02292 0.02372 0.02456 0.02798 Eigenvalues --- 0.03029 0.03154 0.03540 0.03695 0.03782 Eigenvalues --- 0.04843 0.05195 0.05257 0.05806 0.05958 Eigenvalues --- 0.06347 0.07548 0.08134 0.09940 0.10478 Eigenvalues --- 0.10663 0.11330 0.11770 0.14871 0.18950 Eigenvalues --- 0.23626 0.25222 0.25586 0.26957 0.27769 Eigenvalues --- 0.27984 0.28799 0.28898 0.31075 0.31514 Eigenvalues --- 0.33041 0.34818 0.34939 0.36202 0.36694 Eigenvalues --- 0.38026 0.38812 0.42667 0.49014 0.55914 Eigenvalues --- 0.67363 1.17443 1.18317 Eigenvectors required to have negative eigenvalues: R11 R7 R12 R8 R17 1 0.40552 0.39656 0.23454 0.22061 0.17896 R16 D20 D23 D92 D68 1 0.17871 -0.15530 0.15479 -0.13824 0.13746 RFO step: Lambda0=1.292315550D-06 Lambda=-6.03364497D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02747949 RMS(Int)= 0.00058151 Iteration 2 RMS(Cart)= 0.00059075 RMS(Int)= 0.00026045 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00026045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80699 0.00088 0.00000 0.00492 0.00486 2.81186 R2 2.66439 0.00064 0.00000 -0.00012 -0.00032 2.66407 R3 2.30662 -0.00008 0.00000 -0.00017 -0.00017 2.30645 R4 4.50931 0.00055 0.00000 0.03631 0.03632 4.54563 R5 2.65700 0.00300 0.00000 0.00868 0.00853 2.66552 R6 2.06656 -0.00109 0.00000 -0.00269 -0.00254 2.06402 R7 4.14073 -0.00025 0.00000 -0.03317 -0.03375 4.10697 R8 4.88180 -0.00047 0.00000 -0.03491 -0.03493 4.84687 R9 2.81576 0.00047 0.00000 -0.00262 -0.00269 2.81307 R10 2.06620 0.00020 0.00000 -0.00150 -0.00132 2.06488 R11 4.06602 0.00059 0.00000 0.03179 0.03121 4.09723 R12 4.80803 0.00007 0.00000 0.02390 0.02387 4.83190 R13 2.66252 0.00072 0.00000 0.00162 0.00136 2.66388 R14 2.30657 -0.00022 0.00000 -0.00010 -0.00010 2.30647 R15 4.62844 -0.00008 0.00000 -0.03321 -0.03300 4.59544 R16 4.63625 -0.00009 0.00000 -0.04107 -0.04088 4.59537 R17 4.52595 0.00015 0.00000 0.03816 0.03827 4.56422 R18 2.62127 0.00600 0.00000 0.01450 0.01466 2.63593 R19 2.08484 -0.00007 0.00000 -0.00237 -0.00209 2.08276 R20 2.81668 -0.00080 0.00000 -0.00164 -0.00158 2.81511 R21 2.63873 0.00115 0.00000 0.00028 0.00056 2.63929 R22 2.07871 0.00001 0.00000 -0.00093 -0.00093 2.07778 R23 2.64891 -0.00601 0.00000 -0.01525 -0.01514 2.63377 R24 2.07707 -0.00002 0.00000 0.00062 0.00062 2.07768 R25 2.08334 -0.00032 0.00000 -0.00106 -0.00076 2.08258 R26 2.81255 0.00142 0.00000 0.00303 0.00297 2.81552 R27 2.12816 -0.00021 0.00000 -0.00028 -0.00028 2.12788 R28 2.12547 -0.00011 0.00000 -0.00149 -0.00131 2.12417 R29 2.87863 -0.00053 0.00000 -0.00278 -0.00263 2.87600 R30 2.12852 -0.00003 0.00000 -0.00022 -0.00022 2.12830 R31 2.12419 0.00003 0.00000 -0.00068 -0.00051 2.12368 A1 1.90150 -0.00022 0.00000 0.00157 0.00149 1.90299 A2 2.35408 0.00022 0.00000 -0.00017 -0.00024 2.35384 A3 1.60921 -0.00010 0.00000 0.00148 0.00086 1.61007 A4 2.02761 0.00000 0.00000 -0.00140 -0.00125 2.02636 A5 1.44999 -0.00002 0.00000 0.05089 0.05086 1.50085 A6 1.62605 0.00000 0.00000 -0.03840 -0.03807 1.58798 A7 1.87307 -0.00005 0.00000 -0.00499 -0.00495 1.86812 A8 2.10311 0.00009 0.00000 0.00025 0.00013 2.10324 A9 1.71246 -0.00021 0.00000 0.01613 0.01585 1.72831 A10 1.51848 0.00003 0.00000 0.02794 0.02782 1.54630 A11 2.20346 0.00000 0.00000 -0.00389 -0.00389 2.19957 A12 1.86201 -0.00025 0.00000 0.00949 0.00917 1.87118 A13 2.29716 -0.00020 0.00000 0.01419 0.01351 2.31067 A14 1.33852 0.00012 0.00000 -0.02009 -0.01982 1.31870 A15 1.86362 -0.00049 0.00000 0.00261 0.00256 1.86618 A16 2.19264 0.00037 0.00000 0.00499 0.00504 2.19768 A17 1.88842 -0.00032 0.00000 -0.00973 -0.01003 1.87839 A18 2.33109 -0.00035 0.00000 -0.01032 -0.01124 2.31985 A19 2.09732 0.00027 0.00000 0.00277 0.00266 2.09998 A20 1.76730 0.00039 0.00000 -0.01697 -0.01725 1.75005 A21 1.61547 0.00021 0.00000 -0.03114 -0.03127 1.58420 A22 1.26616 0.00004 0.00000 0.02165 0.02198 1.28813 A23 1.90401 0.00022 0.00000 -0.00025 -0.00026 1.90374 A24 2.35247 -0.00009 0.00000 0.00134 0.00117 2.35363 A25 1.60480 -0.00018 0.00000 0.00586 0.00531 1.61011 A26 2.02671 -0.00012 0.00000 -0.00109 -0.00091 2.02580 A27 1.63109 -0.00023 0.00000 -0.05181 -0.05186 1.57923 A28 1.49242 0.00033 0.00000 0.03659 0.03693 1.52934 A29 1.88237 0.00054 0.00000 0.00112 0.00121 1.88358 A30 1.60171 -0.00055 0.00000 0.01092 0.01086 1.61258 A31 1.73153 0.00058 0.00000 0.01036 0.01014 1.74167 A32 1.40789 0.00007 0.00000 0.02388 0.02407 1.43197 A33 1.44720 -0.00015 0.00000 -0.01774 -0.01759 1.42961 A34 2.19067 0.00033 0.00000 0.01227 0.01175 2.20243 A35 2.10366 0.00076 0.00000 -0.00106 -0.00102 2.10263 A36 2.10007 -0.00111 0.00000 -0.00843 -0.00854 2.09152 A37 2.01920 0.00039 0.00000 0.00226 0.00219 2.02139 A38 2.06266 -0.00066 0.00000 -0.00027 -0.00035 2.06231 A39 2.10768 0.00050 0.00000 -0.00070 -0.00066 2.10702 A40 2.10025 0.00017 0.00000 0.00083 0.00085 2.10110 A41 2.06194 0.00062 0.00000 -0.00094 -0.00107 2.06087 A42 2.10150 -0.00011 0.00000 -0.00021 -0.00018 2.10132 A43 2.10654 -0.00045 0.00000 0.00202 0.00208 2.10863 A44 1.63532 0.00076 0.00000 -0.01043 -0.01058 1.62474 A45 1.74550 -0.00055 0.00000 -0.00347 -0.00365 1.74185 A46 1.48970 0.00026 0.00000 -0.02550 -0.02532 1.46438 A47 1.38963 0.00006 0.00000 0.01589 0.01609 1.40573 A48 2.20600 -0.00051 0.00000 -0.00388 -0.00436 2.20164 A49 2.09726 -0.00039 0.00000 0.00583 0.00590 2.10316 A50 2.07630 0.00078 0.00000 0.00981 0.00978 2.08609 A51 2.03139 -0.00041 0.00000 -0.00858 -0.00871 2.02268 A52 1.87638 0.00020 0.00000 -0.00240 -0.00215 1.87423 A53 1.92229 -0.00008 0.00000 0.00220 0.00185 1.92413 A54 1.98432 -0.00025 0.00000 -0.00216 -0.00254 1.98177 A55 1.85351 0.00005 0.00000 0.00113 0.00107 1.85459 A56 1.90475 -0.00019 0.00000 0.00100 0.00105 1.90580 A57 1.91750 0.00028 0.00000 0.00038 0.00089 1.91839 A58 1.90171 0.00006 0.00000 -0.02161 -0.02227 1.87944 A59 1.97692 0.00076 0.00000 0.00399 0.00366 1.98058 A60 1.87139 -0.00028 0.00000 0.00020 0.00044 1.87183 A61 1.92296 0.00009 0.00000 0.00197 0.00153 1.92449 A62 1.90562 -0.00020 0.00000 -0.00096 -0.00097 1.90465 A63 1.92665 -0.00052 0.00000 -0.00568 -0.00515 1.92150 A64 1.85541 0.00011 0.00000 0.00043 0.00044 1.85585 A65 1.82552 0.00036 0.00000 0.02410 0.02336 1.84888 D1 -0.01886 0.00001 0.00000 0.00304 0.00305 -0.01581 D2 -2.71523 -0.00006 0.00000 0.02151 0.02128 -2.69395 D3 1.90765 -0.00035 0.00000 0.01819 0.01776 1.92541 D4 2.30014 -0.00020 0.00000 0.02767 0.02722 2.32736 D5 3.12077 0.00014 0.00000 0.00178 0.00208 3.12284 D6 0.42440 0.00006 0.00000 0.02024 0.02030 0.44470 D7 -1.23590 -0.00023 0.00000 0.01693 0.01678 -1.21912 D8 -0.84342 -0.00007 0.00000 0.02640 0.02624 -0.81717 D9 -1.47509 0.00007 0.00000 -0.05127 -0.05104 -1.52613 D10 2.11172 0.00000 0.00000 -0.03280 -0.03281 2.07891 D11 0.45142 -0.00029 0.00000 -0.03612 -0.03634 0.41508 D12 0.84390 -0.00014 0.00000 -0.02664 -0.02687 0.81703 D13 0.01970 -0.00014 0.00000 -0.00260 -0.00263 0.01707 D14 -3.12034 -0.00024 0.00000 -0.00160 -0.00186 -3.12220 D15 1.58973 -0.00023 0.00000 0.01627 0.01561 1.60534 D16 -0.04060 0.00009 0.00000 0.06311 0.06277 0.02218 D17 -1.93994 0.00030 0.00000 0.06174 0.06093 -1.87901 D18 2.31875 0.00030 0.00000 0.05888 0.05913 2.37788 D19 0.01027 0.00012 0.00000 -0.00216 -0.00215 0.00812 D20 -2.59940 -0.00020 0.00000 -0.02228 -0.02252 -2.62192 D21 1.90024 0.00021 0.00000 -0.02442 -0.02478 1.87546 D22 1.93980 -0.00035 0.00000 -0.05410 -0.05402 1.88579 D23 2.67373 0.00023 0.00000 -0.02065 -0.02038 2.65335 D24 0.06406 -0.00008 0.00000 -0.04078 -0.04075 0.02331 D25 -1.71949 0.00032 0.00000 -0.04291 -0.04300 -1.76249 D26 -1.67993 -0.00023 0.00000 -0.07260 -0.07224 -1.75217 D27 -1.81100 0.00047 0.00000 -0.02203 -0.02161 -1.83260 D28 1.86252 0.00016 0.00000 -0.04215 -0.04198 1.82054 D29 0.07897 0.00056 0.00000 -0.04429 -0.04424 0.03473 D30 0.11853 0.00001 0.00000 -0.07397 -0.07347 0.04506 D31 -1.76572 0.00022 0.00000 -0.04439 -0.04449 -1.81021 D32 1.90780 -0.00009 0.00000 -0.06451 -0.06487 1.84293 D33 0.12425 0.00031 0.00000 -0.06665 -0.06712 0.05713 D34 0.16381 -0.00024 0.00000 -0.09633 -0.09636 0.06745 D35 -3.04277 0.00129 0.00000 0.03853 0.03862 -3.00415 D36 -0.92891 0.00012 0.00000 0.03357 0.03367 -0.89524 D37 -1.10727 0.00109 0.00000 0.04174 0.04191 -1.06537 D38 1.00658 -0.00008 0.00000 0.03679 0.03696 1.04355 D39 0.00152 -0.00021 0.00000 0.00058 0.00056 0.00208 D40 -3.14113 -0.00020 0.00000 0.00504 0.00477 -3.13636 D41 1.64795 -0.00050 0.00000 -0.05230 -0.05255 1.59541 D42 2.64606 0.00014 0.00000 0.02020 0.02044 2.66650 D43 -0.49658 0.00015 0.00000 0.02465 0.02465 -0.47193 D44 -1.99068 -0.00015 0.00000 -0.03269 -0.03267 -2.02336 D45 -1.97276 0.00015 0.00000 0.01739 0.01773 -1.95502 D46 1.16778 0.00016 0.00000 0.02185 0.02194 1.18973 D47 -0.32632 -0.00014 0.00000 -0.03549 -0.03538 -0.36170 D48 -2.39343 0.00027 0.00000 0.02639 0.02677 -2.36666 D49 0.74711 0.00028 0.00000 0.03085 0.03098 0.77809 D50 -0.74699 -0.00002 0.00000 -0.02649 -0.02634 -0.77333 D51 0.96109 0.00118 0.00000 0.04562 0.04543 1.00652 D52 -1.13812 0.00029 0.00000 0.03865 0.03849 -1.09962 D53 2.91657 0.00070 0.00000 0.03773 0.03758 2.95415 D54 0.81736 -0.00019 0.00000 0.03077 0.03065 0.84801 D55 -0.01332 0.00021 0.00000 0.00129 0.00132 -0.01199 D56 3.12911 0.00021 0.00000 -0.00223 -0.00200 3.12711 D57 -1.64108 0.00046 0.00000 0.01324 0.01377 -1.62731 D58 -0.17746 -0.00005 0.00000 0.06075 0.06123 -0.11623 D59 1.72955 0.00014 0.00000 0.05799 0.05859 1.78814 D60 -2.52980 0.00003 0.00000 0.06096 0.06061 -2.46919 D61 1.19227 0.00027 0.00000 0.00402 0.00372 1.19600 D62 -1.77998 0.00023 0.00000 0.00486 0.00470 -1.77528 D63 1.61325 0.00028 0.00000 0.01362 0.01324 1.62648 D64 -1.35901 0.00024 0.00000 0.01446 0.01421 -1.34480 D65 2.93963 -0.00009 0.00000 0.00810 0.00799 2.94762 D66 -0.03262 -0.00014 0.00000 0.00894 0.00896 -0.02366 D67 -0.58355 0.00009 0.00000 -0.01340 -0.01324 -0.59679 D68 2.72738 0.00005 0.00000 -0.01255 -0.01226 2.71512 D69 2.98108 0.00014 0.00000 0.02374 0.02393 3.00500 D70 0.96883 0.00000 0.00000 0.02258 0.02288 0.99171 D71 -1.19174 -0.00012 0.00000 0.02196 0.02216 -1.16958 D72 2.92483 0.00016 0.00000 0.00493 0.00474 2.92958 D73 0.91259 0.00002 0.00000 0.00377 0.00370 0.91628 D74 -1.24798 -0.00010 0.00000 0.00315 0.00297 -1.24501 D75 -1.59981 -0.00043 0.00000 0.04097 0.04080 -1.55901 D76 2.67113 -0.00056 0.00000 0.03981 0.03975 2.71088 D77 0.51056 -0.00068 0.00000 0.03919 0.03903 0.54959 D78 1.17784 -0.00015 0.00000 0.01991 0.01999 1.19783 D79 -0.83441 -0.00028 0.00000 0.01876 0.01894 -0.81546 D80 -2.99497 -0.00041 0.00000 0.01813 0.01822 -2.97675 D81 0.00898 0.00022 0.00000 -0.00154 -0.00153 0.00745 D82 -2.95997 -0.00012 0.00000 -0.00735 -0.00719 -2.96716 D83 2.98198 0.00030 0.00000 -0.00254 -0.00266 2.97932 D84 0.01303 -0.00004 0.00000 -0.00834 -0.00832 0.00471 D85 -1.19551 -0.00029 0.00000 -0.00146 -0.00117 -1.19668 D86 -1.64700 -0.00016 0.00000 0.00814 0.00850 -1.63849 D87 -2.95859 -0.00049 0.00000 0.00665 0.00686 -2.95172 D88 0.61233 -0.00034 0.00000 -0.00963 -0.00975 0.60258 D89 1.77292 0.00008 0.00000 0.00413 0.00428 1.77719 D90 1.32143 0.00021 0.00000 0.01373 0.01395 1.33539 D91 0.00984 -0.00011 0.00000 0.01224 0.01231 0.02216 D92 -2.70242 0.00004 0.00000 -0.00404 -0.00431 -2.70673 D93 1.11090 0.00026 0.00000 0.02336 0.02319 1.13409 D94 -3.06887 0.00028 0.00000 0.02474 0.02453 -3.04434 D95 -1.05678 0.00031 0.00000 0.02637 0.02609 -1.03069 D96 1.23481 0.00018 0.00000 0.00335 0.00346 1.23828 D97 -2.94496 0.00020 0.00000 0.00473 0.00480 -2.94015 D98 -0.93287 0.00023 0.00000 0.00636 0.00636 -0.92651 D99 -0.63329 -0.00052 0.00000 0.03498 0.03517 -0.59812 D100 1.47013 -0.00050 0.00000 0.03636 0.03651 1.50664 D101 -2.80097 -0.00048 0.00000 0.03799 0.03807 -2.76290 D102 2.92174 -0.00036 0.00000 0.01603 0.01601 2.93776 D103 -1.25803 -0.00034 0.00000 0.01740 0.01735 -1.24067 D104 0.75406 -0.00032 0.00000 0.01904 0.01891 0.77297 D105 -0.67064 0.00018 0.00000 -0.03622 -0.03612 -0.70676 D106 -2.69727 -0.00005 0.00000 -0.03512 -0.03511 -2.73239 D107 1.52822 0.00001 0.00000 -0.03714 -0.03743 1.49080 D108 0.08336 -0.00032 0.00000 -0.05108 -0.05111 0.03225 D109 -2.00052 -0.00032 0.00000 -0.05323 -0.05335 -2.05388 D110 2.24903 -0.00004 0.00000 -0.04991 -0.05037 2.19866 D111 2.17776 -0.00036 0.00000 -0.05484 -0.05476 2.12300 D112 0.09387 -0.00036 0.00000 -0.05698 -0.05700 0.03687 D113 -1.93976 -0.00008 0.00000 -0.05367 -0.05402 -1.99378 D114 -2.07980 -0.00025 0.00000 -0.05270 -0.05236 -2.13216 D115 2.11950 -0.00025 0.00000 -0.05484 -0.05460 2.06489 D116 0.08587 0.00003 0.00000 -0.05153 -0.05162 0.03425 D117 0.81313 0.00009 0.00000 -0.03962 -0.03987 0.77325 D118 -1.38329 -0.00059 0.00000 -0.04208 -0.04197 -1.42526 D119 2.83528 -0.00014 0.00000 -0.03816 -0.03834 2.79693 Item Value Threshold Converged? Maximum Force 0.006014 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.125752 0.001800 NO RMS Displacement 0.027451 0.001200 NO Predicted change in Energy=-3.525062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391048 1.160125 -0.307909 2 6 0 0.238003 0.699171 -1.127704 3 6 0 0.250570 -0.711080 -1.102467 4 6 0 1.405775 -1.119088 -0.256890 5 1 0 -0.154572 1.323787 -1.933130 6 1 0 -0.112615 -1.369632 -1.895168 7 8 0 2.063862 0.035832 0.212406 8 8 0 1.854262 2.249029 -0.008926 9 8 0 1.880215 -2.187138 0.095057 10 6 0 -1.382223 1.351059 0.165826 11 6 0 -2.341680 0.701155 -0.610542 12 6 0 -2.345131 -0.695451 -0.621463 13 6 0 -1.394743 -1.359885 0.151694 14 1 0 -1.223546 2.437039 0.064839 15 1 0 -2.967985 1.264381 -1.317261 16 1 0 -2.970720 -1.244615 -1.339709 17 1 0 -1.241709 -2.445432 0.039034 18 6 0 -0.937310 0.747321 1.452967 19 1 0 -1.622769 1.131488 2.259501 20 1 0 0.093433 1.109843 1.716892 21 6 0 -0.967612 -0.774293 1.453415 22 1 0 -1.697478 -1.128655 2.234542 23 1 0 0.036803 -1.180378 1.752042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487970 0.000000 3 C 2.330970 1.410533 0.000000 4 C 2.279831 2.329823 1.488613 0.000000 5 H 2.248793 1.092233 2.234911 3.348448 0.000000 6 H 3.343660 2.234252 1.092688 2.247718 2.694013 7 O 1.409766 2.360016 2.361100 1.409665 3.344189 8 O 1.220521 2.503201 3.539761 3.406881 2.931560 9 O 3.406733 3.538754 2.503707 1.220529 4.536573 10 C 2.819913 2.173317 2.920103 3.748766 2.431766 11 C 3.772996 2.631012 2.992685 4.181121 2.630656 12 C 4.183361 2.978898 2.639939 3.792319 3.255203 13 C 3.784483 2.922743 2.168161 2.840391 3.617542 14 H 2.933522 2.564852 3.666917 4.434284 2.524662 15 H 4.475582 3.260944 3.782550 5.092651 2.880646 16 H 5.086492 3.757546 3.273783 4.510207 3.857399 17 H 4.477926 3.665973 2.556932 2.975892 4.390708 18 C 2.948277 2.836113 3.173048 3.449223 3.522874 19 H 3.959230 3.888769 4.267000 4.535349 4.446430 20 H 2.405442 2.877721 3.359946 3.253642 3.664688 21 C 3.522429 3.207300 2.832048 2.945673 4.065915 22 H 4.608857 4.288558 3.886501 3.979636 5.075877 23 H 3.399313 3.444724 2.900717 2.431800 4.459592 6 7 8 9 10 6 H 0.000000 7 O 3.339797 0.000000 8 O 4.530035 2.234091 0.000000 9 O 2.932692 2.233627 4.437462 0.000000 10 C 3.641670 3.688833 3.363290 4.813247 0.000000 11 C 3.302598 4.530861 4.512625 5.163768 1.394876 12 C 2.657249 4.546354 5.165275 4.537850 2.394832 13 C 2.415283 3.730101 4.858610 3.378298 2.711010 14 H 4.423408 4.073650 3.084426 5.569314 1.102148 15 H 3.927486 5.400806 5.092675 6.116590 2.172948 16 H 2.914263 5.421773 6.103850 5.145723 3.395215 17 H 2.484620 4.136850 5.623638 3.133092 3.801206 18 C 4.046185 3.324491 3.490721 4.288754 1.489691 19 H 5.079118 4.356869 4.299349 5.288571 2.118856 20 H 4.386026 2.701771 2.716010 4.085709 2.154426 21 C 3.506915 3.374349 4.386557 3.457077 2.519307 22 H 4.429939 4.426369 5.390432 4.300891 3.244681 23 H 3.655172 2.821101 4.262042 2.675319 3.307248 11 12 13 14 15 11 C 0.000000 12 C 1.396653 0.000000 13 C 2.392819 1.393730 0.000000 14 H 2.172477 3.397272 3.801774 0.000000 15 H 1.099515 2.170950 3.394068 2.515630 0.000000 16 H 2.171037 1.099463 2.172850 4.310447 2.509099 17 H 3.396012 2.171689 1.102055 4.882573 4.310717 18 C 2.496488 2.892544 2.518505 2.205443 3.473493 19 H 2.989844 3.487043 3.271358 2.584644 3.823676 20 H 3.393192 3.830612 3.280864 2.495028 4.313033 21 C 2.885295 2.491766 1.489912 3.508033 3.979238 22 H 3.443502 2.960386 2.117397 4.200762 4.467227 23 H 3.844366 3.397395 2.154683 4.185790 4.942289 16 17 18 19 20 16 H 0.000000 17 H 2.516420 0.000000 18 C 3.987681 3.505073 0.000000 19 H 4.518535 4.227297 1.126027 0.000000 20 H 4.926999 4.151842 1.124060 1.800067 0.000000 21 C 3.469177 2.206425 1.521915 2.170485 2.178348 22 H 3.796033 2.600362 2.169793 2.261515 2.913108 23 H 4.313728 2.483819 2.180450 2.890746 2.291190 21 22 23 21 C 0.000000 22 H 1.126249 0.000000 23 H 1.123803 1.800892 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444126 -1.128057 -0.233480 2 6 0 -0.302004 -0.715011 -1.093134 3 6 0 -0.282861 0.695339 -1.105322 4 6 0 -1.407352 1.151457 -0.243089 5 1 0 0.056507 -1.369254 -1.890886 6 1 0 0.074868 1.324494 -1.923956 7 8 0 -2.078820 0.024453 0.272806 8 8 0 -1.923622 -2.197968 0.105704 9 8 0 -1.849219 2.238847 0.091615 10 6 0 1.335214 -1.369386 0.177543 11 6 0 2.289102 -0.761974 -0.639053 12 6 0 2.323052 0.633429 -0.687401 13 6 0 1.407109 1.339276 0.090617 14 1 0 1.150178 -2.453759 0.109527 15 1 0 2.885028 -1.357581 -1.345493 16 1 0 2.942486 1.149259 -1.435091 17 1 0 1.275271 2.424693 -0.047275 18 6 0 0.935945 -0.722204 1.458526 19 1 0 1.632670 -1.100567 2.258121 20 1 0 -0.095635 -1.054211 1.757065 21 6 0 0.999769 0.797820 1.417544 22 1 0 1.756516 1.155870 2.170917 23 1 0 0.012304 1.234270 1.729566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202911 0.8802850 0.6750601 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5214293085 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503791302792E-01 A.U. after 15 cycles Convg = 0.4034D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008273 -0.000192992 -0.000063647 2 6 0.000114317 -0.000438002 0.000553537 3 6 0.000069612 0.000504508 -0.000279743 4 6 -0.000061368 0.000061386 0.000011242 5 1 0.000029207 0.000076067 -0.000090438 6 1 -0.000075186 -0.000009315 0.000003955 7 8 -0.000155106 -0.000004640 -0.000038654 8 8 -0.000041720 0.000005050 0.000016492 9 8 -0.000003667 -0.000024858 -0.000052678 10 6 -0.000480147 -0.000451565 -0.000535217 11 6 0.000370057 0.000542148 0.000282870 12 6 -0.000449389 0.000330212 -0.000431089 13 6 0.000550362 -0.000377071 0.000730867 14 1 0.000060689 0.000053754 -0.000101200 15 1 0.000013342 0.000020745 -0.000005040 16 1 -0.000015575 0.000000416 -0.000006729 17 1 0.000009774 -0.000120091 0.000033731 18 6 0.000079740 -0.000013994 0.000001904 19 1 -0.000084518 -0.000038585 -0.000017984 20 1 -0.000023341 0.000205534 0.000099334 21 6 -0.000087235 -0.000144496 -0.000056573 22 1 0.000068955 -0.000067619 0.000044681 23 1 0.000119466 0.000083409 -0.000099621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000730867 RMS 0.000235697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000703657 RMS 0.000082384 Search for a saddle point. Step number 16 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 6 7 8 9 10 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04048 0.00050 0.00262 0.00509 0.00590 Eigenvalues --- 0.00762 0.00972 0.00976 0.01258 0.01293 Eigenvalues --- 0.01349 0.01610 0.01729 0.01811 0.01903 Eigenvalues --- 0.02100 0.02296 0.02377 0.02460 0.02798 Eigenvalues --- 0.03032 0.03153 0.03539 0.03694 0.03783 Eigenvalues --- 0.04848 0.05203 0.05255 0.05808 0.05975 Eigenvalues --- 0.06347 0.07559 0.08150 0.09950 0.10481 Eigenvalues --- 0.10673 0.11351 0.11784 0.14886 0.18977 Eigenvalues --- 0.23638 0.25257 0.25624 0.26976 0.27807 Eigenvalues --- 0.27993 0.28825 0.28931 0.31094 0.31533 Eigenvalues --- 0.33073 0.34834 0.34956 0.36240 0.36698 Eigenvalues --- 0.38035 0.38839 0.42872 0.49023 0.55936 Eigenvalues --- 0.67382 1.17445 1.18319 Eigenvectors required to have negative eigenvalues: R11 R7 R12 R8 R16 1 0.40327 0.39921 0.23248 0.22296 0.17967 R17 D20 D23 D92 D10 1 0.17859 -0.15587 0.15427 -0.13796 -0.13768 RFO step: Lambda0=1.571803503D-09 Lambda=-1.34176035D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03003358 RMS(Int)= 0.00073299 Iteration 2 RMS(Cart)= 0.00073981 RMS(Int)= 0.00031700 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00031700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81186 -0.00014 0.00000 0.00016 0.00010 2.81196 R2 2.66407 -0.00012 0.00000 -0.00053 -0.00079 2.66328 R3 2.30645 -0.00001 0.00000 0.00005 0.00005 2.30651 R4 4.54563 -0.00003 0.00000 0.03610 0.03625 4.58188 R5 2.66552 -0.00031 0.00000 -0.00283 -0.00305 2.66247 R6 2.06402 0.00013 0.00000 0.00173 0.00197 2.06599 R7 4.10697 -0.00002 0.00000 -0.00830 -0.00894 4.09803 R8 4.84687 0.00001 0.00000 -0.01805 -0.01809 4.82878 R9 2.81307 -0.00009 0.00000 -0.00099 -0.00112 2.81195 R10 2.06488 0.00001 0.00000 -0.00065 -0.00041 2.06447 R11 4.09723 -0.00001 0.00000 0.00902 0.00842 4.10565 R12 4.83190 0.00006 0.00000 0.01327 0.01327 4.84517 R13 2.66388 -0.00012 0.00000 -0.00001 -0.00031 2.66357 R14 2.30647 0.00001 0.00000 0.00006 0.00006 2.30652 R15 4.59544 -0.00005 0.00000 -0.05136 -0.05129 4.54414 R16 4.59537 -0.00005 0.00000 -0.02037 -0.02022 4.57515 R17 4.56422 0.00003 0.00000 0.02308 0.02323 4.58745 R18 2.63593 -0.00059 0.00000 -0.00472 -0.00466 2.63128 R19 2.08276 0.00004 0.00000 0.00037 0.00069 2.08345 R20 2.81511 0.00014 0.00000 0.00122 0.00130 2.81640 R21 2.63929 0.00008 0.00000 -0.00007 0.00008 2.63937 R22 2.07778 0.00001 0.00000 0.00005 0.00005 2.07783 R23 2.63377 0.00070 0.00000 0.00602 0.00610 2.63987 R24 2.07768 0.00001 0.00000 -0.00005 -0.00005 2.07764 R25 2.08258 0.00006 0.00000 0.00044 0.00070 2.08328 R26 2.81552 -0.00014 0.00000 -0.00160 -0.00156 2.81396 R27 2.12788 0.00003 0.00000 0.00061 0.00061 2.12849 R28 2.12417 0.00003 0.00000 -0.00022 0.00003 2.12420 R29 2.87600 0.00010 0.00000 0.00099 0.00141 2.87741 R30 2.12830 0.00001 0.00000 -0.00032 -0.00032 2.12798 R31 2.12368 0.00000 0.00000 0.00063 0.00086 2.12454 A1 1.90299 0.00002 0.00000 0.00033 0.00021 1.90319 A2 2.35384 -0.00004 0.00000 -0.00047 -0.00056 2.35328 A3 1.61007 0.00003 0.00000 0.00362 0.00284 1.61291 A4 2.02636 0.00002 0.00000 0.00014 0.00035 2.02671 A5 1.50085 0.00003 0.00000 0.05645 0.05641 1.55725 A6 1.58798 -0.00004 0.00000 -0.04573 -0.04529 1.54269 A7 1.86812 0.00000 0.00000 -0.00060 -0.00061 1.86751 A8 2.10324 -0.00001 0.00000 -0.00361 -0.00369 2.09955 A9 1.72831 0.00004 0.00000 0.01438 0.01412 1.74243 A10 1.54630 0.00000 0.00000 0.02537 0.02529 1.57159 A11 2.19957 0.00000 0.00000 -0.00178 -0.00162 2.19795 A12 1.87118 0.00005 0.00000 0.00664 0.00616 1.87734 A13 2.31067 0.00005 0.00000 0.00974 0.00887 2.31954 A14 1.31870 -0.00003 0.00000 -0.02156 -0.02130 1.29741 A15 1.86618 0.00005 0.00000 0.00137 0.00135 1.86753 A16 2.19768 -0.00001 0.00000 0.00193 0.00209 2.19978 A17 1.87839 0.00003 0.00000 -0.00418 -0.00466 1.87373 A18 2.31985 0.00004 0.00000 -0.00517 -0.00603 2.31382 A19 2.09998 -0.00004 0.00000 0.00276 0.00269 2.10267 A20 1.75005 -0.00007 0.00000 -0.01783 -0.01804 1.73201 A21 1.58420 -0.00006 0.00000 -0.02844 -0.02847 1.55573 A22 1.28813 0.00000 0.00000 0.02069 0.02091 1.30904 A23 1.90374 -0.00003 0.00000 -0.00058 -0.00067 1.90307 A24 2.35363 0.00000 0.00000 0.00003 -0.00013 2.35350 A25 1.61011 0.00005 0.00000 0.00305 0.00231 1.61242 A26 2.02580 0.00003 0.00000 0.00055 0.00080 2.02661 A27 1.57923 -0.00001 0.00000 -0.06096 -0.06112 1.51810 A28 1.52934 -0.00002 0.00000 0.04286 0.04338 1.57272 A29 1.88358 -0.00003 0.00000 -0.00046 -0.00031 1.88327 A30 1.61258 0.00006 0.00000 0.01007 0.00998 1.62256 A31 1.74167 -0.00006 0.00000 0.00064 0.00028 1.74195 A32 1.43197 -0.00001 0.00000 0.02474 0.02492 1.45688 A33 1.42961 0.00000 0.00000 -0.02095 -0.02079 1.40882 A34 2.20243 -0.00003 0.00000 0.00042 -0.00033 2.20210 A35 2.10263 -0.00009 0.00000 0.00114 0.00113 2.10376 A36 2.09152 0.00015 0.00000 -0.00395 -0.00388 2.08765 A37 2.02139 -0.00007 0.00000 0.00092 0.00094 2.02234 A38 2.06231 0.00003 0.00000 -0.00148 -0.00161 2.06070 A39 2.10702 -0.00004 0.00000 0.00159 0.00165 2.10866 A40 2.10110 0.00001 0.00000 0.00026 0.00030 2.10141 A41 2.06087 -0.00009 0.00000 0.00198 0.00187 2.06274 A42 2.10132 0.00003 0.00000 0.00001 0.00005 2.10137 A43 2.10863 0.00005 0.00000 -0.00239 -0.00233 2.10630 A44 1.62474 -0.00011 0.00000 -0.00964 -0.00971 1.61503 A45 1.74185 0.00005 0.00000 -0.00075 -0.00113 1.74071 A46 1.46438 -0.00007 0.00000 -0.02421 -0.02400 1.44038 A47 1.40573 0.00000 0.00000 0.01666 0.01679 1.42251 A48 2.20164 0.00004 0.00000 0.00047 -0.00030 2.20133 A49 2.10316 0.00003 0.00000 -0.00197 -0.00206 2.10109 A50 2.08609 -0.00004 0.00000 0.00340 0.00349 2.08958 A51 2.02268 0.00003 0.00000 0.00165 0.00171 2.02438 A52 1.87423 -0.00002 0.00000 -0.00288 -0.00253 1.87170 A53 1.92413 0.00000 0.00000 0.00099 0.00038 1.92452 A54 1.98177 0.00003 0.00000 0.00032 -0.00013 1.98164 A55 1.85459 0.00000 0.00000 0.00076 0.00074 1.85533 A56 1.90580 0.00002 0.00000 -0.00191 -0.00188 1.90392 A57 1.91839 -0.00002 0.00000 0.00256 0.00329 1.92167 A58 1.87944 -0.00004 0.00000 -0.02497 -0.02591 1.85352 A59 1.98058 -0.00007 0.00000 0.00081 0.00032 1.98090 A60 1.87183 0.00003 0.00000 0.00247 0.00282 1.87466 A61 1.92449 -0.00001 0.00000 -0.00108 -0.00163 1.92286 A62 1.90465 0.00003 0.00000 0.00141 0.00147 1.90612 A63 1.92150 0.00004 0.00000 -0.00178 -0.00109 1.92042 A64 1.85585 -0.00001 0.00000 -0.00185 -0.00191 1.85394 A65 1.84888 -0.00003 0.00000 0.02670 0.02583 1.87471 D1 -0.01581 -0.00001 0.00000 0.00867 0.00871 -0.00710 D2 -2.69395 0.00002 0.00000 0.02048 0.02015 -2.67381 D3 1.92541 0.00005 0.00000 0.02132 0.02080 1.94621 D4 2.32736 0.00005 0.00000 0.02927 0.02877 2.35613 D5 3.12284 -0.00002 0.00000 0.00882 0.00920 3.13205 D6 0.44470 0.00001 0.00000 0.02063 0.02065 0.46534 D7 -1.21912 0.00004 0.00000 0.02147 0.02130 -1.19782 D8 -0.81717 0.00004 0.00000 0.02942 0.02927 -0.78791 D9 -1.52613 -0.00005 0.00000 -0.05230 -0.05197 -1.57811 D10 2.07891 -0.00002 0.00000 -0.04050 -0.04053 2.03837 D11 0.41508 0.00001 0.00000 -0.03965 -0.03988 0.37521 D12 0.81703 0.00001 0.00000 -0.03171 -0.03191 0.78512 D13 0.01707 0.00002 0.00000 -0.00070 -0.00074 0.01633 D14 -3.12220 0.00003 0.00000 -0.00082 -0.00113 -3.12333 D15 1.60534 0.00006 0.00000 0.02252 0.02168 1.62701 D16 0.02218 0.00004 0.00000 0.07244 0.07202 0.09419 D17 -1.87901 0.00003 0.00000 0.07134 0.07028 -1.80873 D18 2.37788 0.00000 0.00000 0.06888 0.06920 2.44708 D19 0.00812 0.00000 0.00000 -0.01262 -0.01264 -0.00451 D20 -2.62192 0.00001 0.00000 -0.02539 -0.02568 -2.64760 D21 1.87546 -0.00004 0.00000 -0.03389 -0.03430 1.84116 D22 1.88579 -0.00001 0.00000 -0.05691 -0.05699 1.82879 D23 2.65335 -0.00003 0.00000 -0.02587 -0.02559 2.62776 D24 0.02331 -0.00003 0.00000 -0.03863 -0.03863 -0.01532 D25 -1.76249 -0.00008 0.00000 -0.04714 -0.04725 -1.80975 D26 -1.75217 -0.00005 0.00000 -0.07015 -0.06995 -1.82212 D27 -1.83260 -0.00006 0.00000 -0.03119 -0.03078 -1.86338 D28 1.82054 -0.00006 0.00000 -0.04395 -0.04382 1.77672 D29 0.03473 -0.00010 0.00000 -0.05246 -0.05244 -0.01771 D30 0.04506 -0.00008 0.00000 -0.07547 -0.07514 -0.03008 D31 -1.81021 -0.00003 0.00000 -0.05438 -0.05436 -1.86457 D32 1.84293 -0.00003 0.00000 -0.06715 -0.06740 1.77553 D33 0.05713 -0.00007 0.00000 -0.07565 -0.07602 -0.01890 D34 0.06745 -0.00005 0.00000 -0.09866 -0.09872 -0.03127 D35 -3.00415 -0.00015 0.00000 0.03605 0.03621 -2.96794 D36 -0.89524 0.00001 0.00000 0.03437 0.03456 -0.86068 D37 -1.06537 -0.00012 0.00000 0.04297 0.04305 -1.02231 D38 1.04355 0.00004 0.00000 0.04130 0.04140 1.08495 D39 0.00208 0.00001 0.00000 0.01266 0.01266 0.01473 D40 -3.13636 0.00003 0.00000 0.01262 0.01225 -3.12411 D41 1.59541 0.00001 0.00000 -0.05088 -0.05128 1.54413 D42 2.66650 0.00001 0.00000 0.02431 0.02464 2.69114 D43 -0.47193 0.00003 0.00000 0.02426 0.02423 -0.44770 D44 -2.02336 0.00001 0.00000 -0.03923 -0.03930 -2.06265 D45 -1.95502 -0.00001 0.00000 0.02397 0.02449 -1.93053 D46 1.18973 0.00000 0.00000 0.02392 0.02408 1.21381 D47 -0.36170 -0.00001 0.00000 -0.03957 -0.03945 -0.40114 D48 -2.36666 -0.00002 0.00000 0.03066 0.03111 -2.33555 D49 0.77809 0.00000 0.00000 0.03062 0.03070 0.80880 D50 -0.77333 -0.00002 0.00000 -0.03288 -0.03283 -0.80615 D51 1.00652 -0.00005 0.00000 0.04271 0.04256 1.04908 D52 -1.09962 0.00001 0.00000 0.04159 0.04138 -1.05824 D53 2.95415 -0.00002 0.00000 0.03551 0.03528 2.98944 D54 0.84801 0.00004 0.00000 0.03438 0.03411 0.88212 D55 -0.01199 -0.00002 0.00000 -0.00720 -0.00716 -0.01916 D56 3.12711 -0.00003 0.00000 -0.00716 -0.00684 3.12026 D57 -1.62731 -0.00006 0.00000 0.01071 0.01147 -1.61584 D58 -0.11623 0.00005 0.00000 0.06880 0.06929 -0.04694 D59 1.78814 0.00002 0.00000 0.06557 0.06645 1.85459 D60 -2.46919 0.00006 0.00000 0.06822 0.06777 -2.40142 D61 1.19600 -0.00001 0.00000 0.00121 0.00092 1.19692 D62 -1.77528 -0.00001 0.00000 -0.00121 -0.00137 -1.77665 D63 1.62648 0.00000 0.00000 0.00980 0.00940 1.63588 D64 -1.34480 -0.00001 0.00000 0.00739 0.00710 -1.33770 D65 2.94762 0.00001 0.00000 0.00030 0.00022 2.94784 D66 -0.02366 0.00001 0.00000 -0.00212 -0.00207 -0.02573 D67 -0.59679 0.00000 0.00000 -0.00487 -0.00467 -0.60146 D68 2.71512 0.00000 0.00000 -0.00729 -0.00697 2.70815 D69 3.00500 0.00001 0.00000 0.03267 0.03282 3.03783 D70 0.99171 0.00003 0.00000 0.03285 0.03315 1.02487 D71 -1.16958 0.00003 0.00000 0.02848 0.02863 -1.14095 D72 2.92958 -0.00001 0.00000 0.01120 0.01117 2.94075 D73 0.91628 0.00001 0.00000 0.01139 0.01150 0.92779 D74 -1.24501 0.00002 0.00000 0.00701 0.00698 -1.23803 D75 -1.55901 0.00008 0.00000 0.04393 0.04377 -1.51525 D76 2.71088 0.00010 0.00000 0.04412 0.04410 2.75498 D77 0.54959 0.00011 0.00000 0.03974 0.03957 0.58916 D78 1.19783 0.00006 0.00000 0.03911 0.03920 1.23703 D79 -0.81546 0.00008 0.00000 0.03930 0.03953 -0.77593 D80 -2.97675 0.00009 0.00000 0.03492 0.03501 -2.94174 D81 0.00745 -0.00003 0.00000 -0.01214 -0.01212 -0.00467 D82 -2.96716 0.00000 0.00000 -0.00927 -0.00915 -2.97631 D83 2.97932 -0.00003 0.00000 -0.00959 -0.00969 2.96963 D84 0.00471 0.00000 0.00000 -0.00673 -0.00672 -0.00201 D85 -1.19668 0.00004 0.00000 0.00197 0.00227 -1.19442 D86 -1.63849 0.00002 0.00000 0.00983 0.01023 -1.62827 D87 -2.95172 0.00008 0.00000 0.00491 0.00496 -2.94676 D88 0.60258 0.00002 0.00000 -0.00399 -0.00420 0.59838 D89 1.77719 0.00000 0.00000 -0.00067 -0.00047 1.77672 D90 1.33539 -0.00001 0.00000 0.00719 0.00748 1.34287 D91 0.02216 0.00004 0.00000 0.00227 0.00222 0.02437 D92 -2.70673 -0.00002 0.00000 -0.00663 -0.00694 -2.71367 D93 1.13409 -0.00003 0.00000 0.02816 0.02798 1.16207 D94 -3.04434 -0.00001 0.00000 0.03213 0.03197 -3.01236 D95 -1.03069 -0.00001 0.00000 0.03075 0.03043 -1.00027 D96 1.23828 -0.00002 0.00000 0.00704 0.00708 1.24535 D97 -2.94015 -0.00001 0.00000 0.01101 0.01108 -2.92908 D98 -0.92651 -0.00001 0.00000 0.00963 0.00953 -0.91698 D99 -0.59812 0.00008 0.00000 0.03908 0.03920 -0.55891 D100 1.50664 0.00010 0.00000 0.04305 0.04320 1.54984 D101 -2.76290 0.00010 0.00000 0.04167 0.04166 -2.72124 D102 2.93776 0.00003 0.00000 0.03144 0.03133 2.96909 D103 -1.24067 0.00005 0.00000 0.03541 0.03533 -1.20534 D104 0.77297 0.00004 0.00000 0.03403 0.03378 0.80676 D105 -0.70676 -0.00005 0.00000 -0.05244 -0.05215 -0.75890 D106 -2.73239 -0.00002 0.00000 -0.04997 -0.04976 -2.78215 D107 1.49080 -0.00003 0.00000 -0.04948 -0.04968 1.44112 D108 0.03225 -0.00001 0.00000 -0.05143 -0.05141 -0.01916 D109 -2.05388 -0.00002 0.00000 -0.05606 -0.05622 -2.11010 D110 2.19866 -0.00004 0.00000 -0.05363 -0.05415 2.14450 D111 2.12300 0.00000 0.00000 -0.05621 -0.05602 2.06698 D112 0.03687 -0.00002 0.00000 -0.06084 -0.06084 -0.02397 D113 -1.99378 -0.00004 0.00000 -0.05841 -0.05877 -2.05255 D114 -2.13216 -0.00001 0.00000 -0.05494 -0.05435 -2.18652 D115 2.06489 -0.00003 0.00000 -0.05957 -0.05917 2.00573 D116 0.03425 -0.00005 0.00000 -0.05715 -0.05710 -0.02285 D117 0.77325 -0.00003 0.00000 -0.04848 -0.04874 0.72452 D118 -1.42526 0.00004 0.00000 -0.04745 -0.04719 -1.47246 D119 2.79693 -0.00001 0.00000 -0.04713 -0.04728 2.74965 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.134102 0.001800 NO RMS Displacement 0.030029 0.001200 NO Predicted change in Energy=-8.072649D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397829 1.131786 -0.272323 2 6 0 0.245900 0.704198 -1.111634 3 6 0 0.242324 -0.704697 -1.119295 4 6 0 1.395798 -1.147242 -0.289929 5 1 0 -0.123647 1.351075 -1.911778 6 1 0 -0.141964 -1.342106 -1.918997 7 8 0 2.060040 -0.012071 0.216884 8 8 0 1.866303 2.208111 0.062038 9 8 0 1.864483 -2.229285 0.025158 10 6 0 -1.393408 1.355918 0.149592 11 6 0 -2.345072 0.693027 -0.620942 12 6 0 -2.342446 -0.703623 -0.610251 13 6 0 -1.382619 -1.355723 0.167560 14 1 0 -1.236736 2.441182 0.034722 15 1 0 -2.971685 1.242812 -1.337939 16 1 0 -2.968351 -1.266573 -1.317424 17 1 0 -1.225495 -2.442006 0.064401 18 6 0 -0.961237 0.770535 1.450275 19 1 0 -1.683383 1.132043 2.235435 20 1 0 0.047918 1.171050 1.741382 21 6 0 -0.941390 -0.751988 1.455271 22 1 0 -1.634155 -1.128979 2.259015 23 1 0 0.084872 -1.122862 1.725822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488024 0.000000 3 C 2.329211 1.408920 0.000000 4 C 2.279097 2.329226 1.488018 0.000000 5 H 2.247396 1.093273 2.233419 3.343755 0.000000 6 H 3.347034 2.233748 1.092470 2.248677 2.693252 7 O 1.409346 2.359895 2.359915 1.409500 3.340338 8 O 1.220550 2.502992 3.537981 3.406413 2.930932 9 O 3.406326 3.537997 2.503106 1.220558 4.530271 10 C 2.831828 2.168585 2.920929 3.773415 2.421066 11 C 3.784620 2.637051 2.982718 4.182137 2.652171 12 C 4.180021 2.988792 2.634418 3.778077 3.292237 13 C 3.756605 2.920904 2.172618 2.823536 3.638050 14 H 2.957994 2.555280 3.662775 4.462333 2.493223 15 H 4.498946 3.270194 3.764365 5.087788 2.907289 16 H 5.089980 3.775937 3.265485 4.485062 3.911224 17 H 4.446032 3.666969 2.563956 2.945019 4.416651 18 C 2.943304 2.832836 3.198055 3.501684 3.513116 19 H 3.972747 3.886908 4.282076 4.588459 4.436229 20 H 2.424626 2.897732 3.426324 3.364147 3.661614 21 C 3.464841 3.181058 2.834043 2.943534 4.053220 22 H 4.551006 4.272753 3.887694 3.959553 5.082107 23 H 3.286317 3.378644 2.879990 2.404656 4.404086 6 7 8 9 10 6 H 0.000000 7 O 3.343621 0.000000 8 O 4.534499 2.233992 0.000000 9 O 2.931323 2.234063 4.437550 0.000000 10 C 3.622775 3.715134 3.370403 4.845928 0.000000 11 C 3.268088 4.539177 4.527430 5.165046 1.392412 12 C 2.638673 4.532579 5.161757 4.519915 2.391599 13 C 2.427576 3.695907 4.823644 3.365569 2.711722 14 H 4.396453 4.113437 3.111900 5.606327 1.102515 15 H 3.876434 5.413913 5.128145 6.107537 2.171750 16 H 2.890685 5.404868 6.111484 5.107409 3.392645 17 H 2.513500 4.089325 5.584157 3.097540 3.802588 18 C 4.060351 3.355866 3.462487 4.360570 1.490377 19 H 5.075105 4.404175 4.299053 5.363879 2.117769 20 H 4.444140 2.787921 2.683695 4.219907 2.155317 21 C 3.517527 3.330114 4.311198 3.478584 2.520394 22 H 4.441603 4.366332 5.311882 4.294328 3.268385 23 H 3.658446 2.722506 4.127598 2.698785 3.288490 11 12 13 14 15 11 C 0.000000 12 C 1.396694 0.000000 13 C 2.396962 1.396958 0.000000 14 H 2.171254 3.395347 3.802027 0.000000 15 H 1.099542 2.171194 3.397652 2.516016 0.000000 16 H 2.171082 1.099438 2.174322 4.309783 2.509470 17 H 3.398762 2.173639 1.102425 4.883291 4.312031 18 C 2.492177 2.885593 2.518708 2.206978 3.469739 19 H 2.964701 3.449922 3.248930 2.599323 3.800131 20 H 3.396392 3.841668 3.302716 2.485208 4.313394 21 C 2.892931 2.496332 1.489086 3.507352 3.987900 22 H 3.481273 2.985848 2.118695 4.225100 4.511370 23 H 3.835281 3.394830 2.153122 4.160394 4.932098 16 17 18 19 20 16 H 0.000000 17 H 2.515677 0.000000 18 C 3.979758 3.508689 0.000000 19 H 4.475188 4.206765 1.126348 0.000000 20 H 4.939249 4.181868 1.124077 1.800837 0.000000 21 C 3.472925 2.207124 1.522660 2.169973 2.181436 22 H 3.819677 2.589860 2.171412 2.261681 2.896109 23 H 4.313256 2.493496 2.180647 2.910503 2.294263 21 22 23 21 C 0.000000 22 H 1.126078 0.000000 23 H 1.124259 1.799830 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414163 1.146515 -0.240158 2 6 0 0.286928 0.699962 -1.102797 3 6 0 0.297353 -0.708910 -1.097688 4 6 0 1.434904 -1.132485 -0.237015 5 1 0 -0.069664 1.335967 -1.917405 6 1 0 -0.061390 -1.357219 -1.900488 7 8 0 2.075645 0.013745 0.275135 8 8 0 1.863912 2.230410 0.095459 9 8 0 1.906492 -2.206934 0.099031 10 6 0 -1.388448 1.346401 0.112931 11 6 0 -2.314826 0.667185 -0.674026 12 6 0 -2.298759 -0.729219 -0.650534 13 6 0 -1.351500 -1.364728 0.155889 14 1 0 -1.239718 2.432117 -0.008063 15 1 0 -2.929437 1.204269 -1.410766 16 1 0 -2.901987 -1.304675 -1.367284 17 1 0 -1.181304 -2.450256 0.066425 18 6 0 -0.981852 0.776960 1.428848 19 1 0 -1.726118 1.138175 2.193211 20 1 0 0.016060 1.190140 1.740300 21 6 0 -0.947199 -0.745183 1.448206 22 1 0 -1.655298 -1.121941 2.238586 23 1 0 0.075871 -1.103334 1.746555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201778 0.8813415 0.6756832 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6011612979 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.503892607283E-01 A.U. after 19 cycles Convg = 0.4212D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064098 0.000362058 0.000196483 2 6 -0.000251486 0.001281015 -0.000914915 3 6 -0.000087545 -0.001150889 0.000148826 4 6 0.000032513 -0.000369533 0.000011759 5 1 -0.000057530 -0.000186245 0.000330201 6 1 0.000046415 -0.000040390 -0.000030508 7 8 0.000333605 -0.000041150 0.000117714 8 8 0.000062981 -0.000011969 0.000003766 9 8 0.000001967 0.000034379 0.000015705 10 6 0.001690765 0.001164564 0.001642779 11 6 -0.001215406 -0.001225949 -0.000980022 12 6 0.001737313 -0.001691196 0.001345572 13 6 -0.002288212 0.001485152 -0.002131557 14 1 -0.000115535 -0.000100591 0.000169934 15 1 -0.000020187 -0.000052773 -0.000040345 16 1 0.000023226 -0.000022295 0.000029547 17 1 0.000049532 0.000242638 0.000070204 18 6 -0.000156170 -0.000079688 0.000012842 19 1 0.000103384 0.000031039 -0.000032533 20 1 -0.000056678 -0.000200996 -0.000144088 21 6 0.000289387 0.000357076 0.000049055 22 1 -0.000096385 0.000124399 -0.000044356 23 1 -0.000090055 0.000091342 0.000173936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288212 RMS 0.000717686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002517376 RMS 0.000262074 Search for a saddle point. Step number 17 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 5 6 7 8 9 10 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04008 0.00088 0.00146 0.00458 0.00591 Eigenvalues --- 0.00749 0.00975 0.00977 0.01251 0.01283 Eigenvalues --- 0.01347 0.01596 0.01731 0.01801 0.01907 Eigenvalues --- 0.02094 0.02295 0.02383 0.02465 0.02799 Eigenvalues --- 0.03025 0.03153 0.03552 0.03734 0.03786 Eigenvalues --- 0.04849 0.05219 0.05265 0.05810 0.05978 Eigenvalues --- 0.06361 0.07601 0.08171 0.09952 0.10484 Eigenvalues --- 0.10684 0.11388 0.11786 0.14890 0.18990 Eigenvalues --- 0.23644 0.25265 0.25642 0.26983 0.27844 Eigenvalues --- 0.28016 0.28842 0.28936 0.31105 0.31537 Eigenvalues --- 0.33083 0.34841 0.34967 0.36362 0.36702 Eigenvalues --- 0.38035 0.38847 0.43680 0.49064 0.55943 Eigenvalues --- 0.67405 1.17445 1.18319 Eigenvectors required to have negative eigenvalues: R7 R11 R12 R8 R16 1 -0.40363 -0.39820 -0.23115 -0.22671 -0.17881 R17 D23 D20 D10 D92 1 -0.17441 -0.15698 0.15437 0.13849 0.13840 RFO step: Lambda0=5.709496650D-09 Lambda=-6.26265067D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00970921 RMS(Int)= 0.00007782 Iteration 2 RMS(Cart)= 0.00007801 RMS(Int)= 0.00003376 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81196 0.00030 0.00000 0.00060 0.00060 2.81255 R2 2.66328 0.00031 0.00000 0.00053 0.00050 2.66378 R3 2.30651 0.00001 0.00000 -0.00004 -0.00004 2.30646 R4 4.58188 0.00010 0.00000 -0.01046 -0.01044 4.57144 R5 2.66247 0.00083 0.00000 0.00239 0.00236 2.66483 R6 2.06599 -0.00039 0.00000 -0.00144 -0.00141 2.06457 R7 4.09803 -0.00005 0.00000 0.00061 0.00054 4.09857 R8 4.82878 -0.00007 0.00000 0.00586 0.00585 4.83463 R9 2.81195 0.00019 0.00000 0.00013 0.00012 2.81206 R10 2.06447 0.00008 0.00000 0.00015 0.00017 2.06464 R11 4.10565 0.00005 0.00000 -0.00097 -0.00103 4.10462 R12 4.84517 -0.00012 0.00000 -0.00417 -0.00417 4.84100 R13 2.66357 0.00033 0.00000 0.00043 0.00040 2.66396 R14 2.30652 -0.00003 0.00000 -0.00004 -0.00004 2.30648 R15 4.54414 0.00005 0.00000 0.01716 0.01716 4.56130 R16 4.57515 0.00002 0.00000 0.00358 0.00360 4.57875 R17 4.58745 -0.00007 0.00000 -0.00669 -0.00667 4.58079 R18 2.63128 0.00192 0.00000 0.00439 0.00439 2.63567 R19 2.08345 -0.00004 0.00000 -0.00059 -0.00055 2.08290 R20 2.81640 -0.00049 0.00000 -0.00126 -0.00126 2.81515 R21 2.63937 0.00017 0.00000 0.00024 0.00025 2.63962 R22 2.07783 0.00001 0.00000 -0.00014 -0.00014 2.07769 R23 2.63987 -0.00252 0.00000 -0.00588 -0.00587 2.63400 R24 2.07764 -0.00002 0.00000 0.00015 0.00015 2.07779 R25 2.08328 -0.00012 0.00000 -0.00035 -0.00033 2.08296 R26 2.81396 0.00048 0.00000 0.00131 0.00133 2.81529 R27 2.12849 -0.00008 0.00000 -0.00032 -0.00032 2.12817 R28 2.12420 -0.00008 0.00000 -0.00022 -0.00020 2.12400 R29 2.87741 -0.00033 0.00000 -0.00133 -0.00128 2.87613 R30 2.12798 -0.00001 0.00000 0.00014 0.00014 2.12812 R31 2.12454 0.00004 0.00000 -0.00045 -0.00043 2.12411 A1 1.90319 -0.00007 0.00000 0.00011 0.00010 1.90330 A2 2.35328 0.00007 0.00000 0.00025 0.00024 2.35352 A3 1.61291 -0.00005 0.00000 -0.00071 -0.00079 1.61212 A4 2.02671 0.00000 0.00000 -0.00037 -0.00035 2.02636 A5 1.55725 -0.00002 0.00000 -0.01789 -0.01789 1.53936 A6 1.54269 0.00004 0.00000 0.01429 0.01434 1.55703 A7 1.86751 0.00003 0.00000 -0.00039 -0.00040 1.86711 A8 2.09955 0.00000 0.00000 0.00198 0.00197 2.10152 A9 1.74243 -0.00012 0.00000 -0.00485 -0.00488 1.73756 A10 1.57159 -0.00002 0.00000 -0.00820 -0.00820 1.56339 A11 2.19795 0.00001 0.00000 0.00045 0.00047 2.19842 A12 1.87734 -0.00011 0.00000 -0.00148 -0.00154 1.87580 A13 2.31954 -0.00011 0.00000 -0.00237 -0.00247 2.31707 A14 1.29741 0.00005 0.00000 0.00673 0.00676 1.30416 A15 1.86753 -0.00014 0.00000 -0.00013 -0.00013 1.86741 A16 2.19978 0.00005 0.00000 -0.00063 -0.00062 2.19916 A17 1.87373 -0.00010 0.00000 0.00078 0.00072 1.87445 A18 2.31382 -0.00012 0.00000 0.00135 0.00126 2.31509 A19 2.10267 0.00011 0.00000 -0.00097 -0.00098 2.10169 A20 1.73201 0.00018 0.00000 0.00659 0.00657 1.73859 A21 1.55573 0.00010 0.00000 0.00913 0.00913 1.56486 A22 1.30904 0.00003 0.00000 -0.00652 -0.00650 1.30254 A23 1.90307 0.00008 0.00000 0.00022 0.00021 1.90328 A24 2.35350 -0.00003 0.00000 0.00020 0.00019 2.35369 A25 1.61242 -0.00010 0.00000 -0.00080 -0.00088 1.61154 A26 2.02661 -0.00005 0.00000 -0.00042 -0.00039 2.02621 A27 1.51810 -0.00005 0.00000 0.02008 0.02005 1.53816 A28 1.57272 0.00011 0.00000 -0.01396 -0.01390 1.55883 A29 1.88327 0.00010 0.00000 0.00025 0.00026 1.88353 A30 1.62256 -0.00025 0.00000 -0.00396 -0.00397 1.61859 A31 1.74195 0.00023 0.00000 0.00148 0.00144 1.74339 A32 1.45688 -0.00001 0.00000 -0.00902 -0.00900 1.44788 A33 1.40882 -0.00002 0.00000 0.00789 0.00790 1.41672 A34 2.20210 0.00013 0.00000 0.00202 0.00194 2.20403 A35 2.10376 0.00024 0.00000 -0.00070 -0.00070 2.10306 A36 2.08765 -0.00039 0.00000 0.00070 0.00072 2.08836 A37 2.02234 0.00015 0.00000 -0.00025 -0.00025 2.02209 A38 2.06070 -0.00019 0.00000 0.00064 0.00063 2.06132 A39 2.10866 0.00016 0.00000 -0.00073 -0.00072 2.10794 A40 2.10141 0.00004 0.00000 -0.00003 -0.00002 2.10138 A41 2.06274 0.00024 0.00000 -0.00103 -0.00104 2.06169 A42 2.10137 -0.00006 0.00000 -0.00022 -0.00022 2.10115 A43 2.10630 -0.00015 0.00000 0.00151 0.00152 2.10781 A44 1.61503 0.00030 0.00000 0.00320 0.00320 1.61823 A45 1.74071 -0.00017 0.00000 -0.00020 -0.00024 1.74047 A46 1.44038 0.00011 0.00000 0.00747 0.00749 1.44787 A47 1.42251 0.00004 0.00000 -0.00548 -0.00547 1.41704 A48 2.20133 -0.00014 0.00000 -0.00046 -0.00056 2.20078 A49 2.10109 -0.00012 0.00000 0.00180 0.00178 2.10288 A50 2.08958 0.00027 0.00000 0.00021 0.00023 2.08980 A51 2.02438 -0.00018 0.00000 -0.00246 -0.00246 2.02192 A52 1.87170 0.00009 0.00000 0.00088 0.00091 1.87261 A53 1.92452 -0.00002 0.00000 -0.00011 -0.00018 1.92434 A54 1.98164 -0.00011 0.00000 -0.00028 -0.00032 1.98132 A55 1.85533 0.00001 0.00000 -0.00007 -0.00007 1.85525 A56 1.90392 -0.00006 0.00000 0.00106 0.00107 1.90499 A57 1.92167 0.00010 0.00000 -0.00138 -0.00131 1.92036 A58 1.85352 0.00006 0.00000 0.00829 0.00818 1.86171 A59 1.98090 0.00024 0.00000 0.00038 0.00033 1.98123 A60 1.87466 -0.00010 0.00000 -0.00136 -0.00132 1.87334 A61 1.92286 0.00004 0.00000 0.00121 0.00115 1.92402 A62 1.90612 -0.00010 0.00000 -0.00097 -0.00096 1.90516 A63 1.92042 -0.00012 0.00000 -0.00024 -0.00017 1.92025 A64 1.85394 0.00004 0.00000 0.00097 0.00096 1.85490 A65 1.87471 0.00008 0.00000 -0.00773 -0.00782 1.86689 D1 -0.00710 0.00003 0.00000 -0.00263 -0.00262 -0.00972 D2 -2.67381 -0.00005 0.00000 -0.00643 -0.00646 -2.68027 D3 1.94621 -0.00013 0.00000 -0.00630 -0.00636 1.93985 D4 2.35613 -0.00009 0.00000 -0.00891 -0.00896 2.34717 D5 3.13205 0.00007 0.00000 -0.00291 -0.00287 3.12918 D6 0.46534 -0.00001 0.00000 -0.00671 -0.00671 0.45863 D7 -1.19782 -0.00009 0.00000 -0.00658 -0.00660 -1.20443 D8 -0.78791 -0.00006 0.00000 -0.00919 -0.00921 -0.79711 D9 -1.57811 0.00007 0.00000 0.01656 0.01659 -1.56152 D10 2.03837 -0.00001 0.00000 0.01275 0.01275 2.05112 D11 0.37521 -0.00009 0.00000 0.01288 0.01285 0.38806 D12 0.78512 -0.00005 0.00000 0.01027 0.01025 0.79537 D13 0.01633 -0.00005 0.00000 -0.00041 -0.00041 0.01592 D14 -3.12333 -0.00008 0.00000 -0.00019 -0.00022 -3.12355 D15 1.62701 -0.00011 0.00000 -0.00733 -0.00742 1.61959 D16 0.09419 -0.00003 0.00000 -0.02346 -0.02351 0.07069 D17 -1.80873 0.00004 0.00000 -0.02286 -0.02297 -1.83170 D18 2.44708 0.00004 0.00000 -0.02276 -0.02273 2.42435 D19 -0.00451 0.00000 0.00000 0.00441 0.00441 -0.00011 D20 -2.64760 -0.00006 0.00000 0.00818 0.00815 -2.63945 D21 1.84116 0.00011 0.00000 0.01208 0.01204 1.85320 D22 1.82879 -0.00006 0.00000 0.01846 0.01845 1.84724 D23 2.62776 0.00008 0.00000 0.00900 0.00903 2.63679 D24 -0.01532 0.00002 0.00000 0.01277 0.01277 -0.00255 D25 -1.80975 0.00018 0.00000 0.01667 0.01666 -1.79309 D26 -1.82212 0.00002 0.00000 0.02306 0.02307 -1.79905 D27 -1.86338 0.00017 0.00000 0.01066 0.01070 -1.85269 D28 1.77672 0.00011 0.00000 0.01443 0.01444 1.79116 D29 -0.01771 0.00027 0.00000 0.01833 0.01833 0.00062 D30 -0.03008 0.00011 0.00000 0.02471 0.02474 -0.00534 D31 -1.86457 0.00007 0.00000 0.01845 0.01845 -1.84612 D32 1.77553 0.00001 0.00000 0.02222 0.02219 1.79772 D33 -0.01890 0.00017 0.00000 0.02612 0.02608 0.00719 D34 -0.03127 0.00001 0.00000 0.03250 0.03249 0.00123 D35 -2.96794 0.00043 0.00000 -0.01145 -0.01143 -2.97937 D36 -0.86068 0.00001 0.00000 -0.01140 -0.01138 -0.87206 D37 -1.02231 0.00038 0.00000 -0.01432 -0.01431 -1.03663 D38 1.08495 -0.00004 0.00000 -0.01427 -0.01426 1.07068 D39 0.01473 -0.00004 0.00000 -0.00483 -0.00483 0.00990 D40 -3.12411 -0.00007 0.00000 -0.00436 -0.00440 -3.12851 D41 1.54413 -0.00012 0.00000 0.01614 0.01610 1.56022 D42 2.69114 0.00001 0.00000 -0.00825 -0.00821 2.68293 D43 -0.44770 -0.00003 0.00000 -0.00778 -0.00778 -0.45548 D44 -2.06265 -0.00007 0.00000 0.01272 0.01271 -2.04994 D45 -1.93053 0.00005 0.00000 -0.00823 -0.00817 -1.93870 D46 1.21381 0.00001 0.00000 -0.00776 -0.00774 1.20607 D47 -0.40114 -0.00004 0.00000 0.01274 0.01276 -0.38839 D48 -2.33555 0.00009 0.00000 -0.01005 -0.01000 -2.34555 D49 0.80880 0.00005 0.00000 -0.00958 -0.00957 0.79923 D50 -0.80615 0.00001 0.00000 0.01093 0.01092 -0.79523 D51 1.04908 0.00036 0.00000 -0.01326 -0.01327 1.03581 D52 -1.05824 0.00004 0.00000 -0.01417 -0.01419 -1.07243 D53 2.98944 0.00025 0.00000 -0.01054 -0.01056 2.97888 D54 0.88212 -0.00007 0.00000 -0.01145 -0.01148 0.87064 D55 -0.01916 0.00005 0.00000 0.00317 0.00317 -0.01599 D56 3.12026 0.00008 0.00000 0.00280 0.00283 3.12309 D57 -1.61584 0.00018 0.00000 -0.00288 -0.00279 -1.61863 D58 -0.04694 -0.00006 0.00000 -0.02249 -0.02244 -0.06938 D59 1.85459 0.00002 0.00000 -0.02172 -0.02163 1.83296 D60 -2.40142 -0.00004 0.00000 -0.02181 -0.02186 -2.42328 D61 1.19692 0.00008 0.00000 0.00040 0.00038 1.19730 D62 -1.77665 0.00007 0.00000 0.00119 0.00117 -1.77548 D63 1.63588 0.00006 0.00000 -0.00218 -0.00222 1.63365 D64 -1.33770 0.00006 0.00000 -0.00140 -0.00143 -1.33913 D65 2.94784 -0.00003 0.00000 0.00164 0.00164 2.94948 D66 -0.02573 -0.00004 0.00000 0.00243 0.00243 -0.02330 D67 -0.60146 0.00003 0.00000 0.00091 0.00093 -0.60053 D68 2.70815 0.00002 0.00000 0.00170 0.00173 2.70988 D69 3.03783 0.00003 0.00000 -0.01047 -0.01046 3.02737 D70 1.02487 -0.00002 0.00000 -0.01082 -0.01079 1.01408 D71 -1.14095 -0.00006 0.00000 -0.00870 -0.00869 -1.14964 D72 2.94075 0.00004 0.00000 -0.00308 -0.00307 2.93768 D73 0.92779 -0.00001 0.00000 -0.00343 -0.00340 0.92438 D74 -1.23803 -0.00005 0.00000 -0.00131 -0.00130 -1.23933 D75 -1.51525 -0.00022 0.00000 -0.01407 -0.01409 -1.52933 D76 2.75498 -0.00028 0.00000 -0.01441 -0.01442 2.74056 D77 0.58916 -0.00031 0.00000 -0.01230 -0.01232 0.57685 D78 1.23703 -0.00013 0.00000 -0.01488 -0.01487 1.22216 D79 -0.77593 -0.00019 0.00000 -0.01523 -0.01520 -0.79113 D80 -2.94174 -0.00022 0.00000 -0.01311 -0.01310 -2.95485 D81 -0.00467 0.00007 0.00000 0.00462 0.00463 -0.00005 D82 -2.97631 -0.00004 0.00000 0.00280 0.00281 -2.97350 D83 2.96963 0.00009 0.00000 0.00377 0.00376 2.97339 D84 -0.00201 -0.00002 0.00000 0.00194 0.00195 -0.00006 D85 -1.19442 -0.00012 0.00000 -0.00138 -0.00134 -1.19576 D86 -1.62827 -0.00007 0.00000 -0.00380 -0.00376 -1.63202 D87 -2.94676 -0.00022 0.00000 -0.00151 -0.00151 -2.94827 D88 0.59838 -0.00010 0.00000 0.00034 0.00032 0.59870 D89 1.77672 0.00000 0.00000 0.00028 0.00030 1.77702 D90 1.34287 0.00005 0.00000 -0.00214 -0.00211 1.34076 D91 0.02437 -0.00010 0.00000 0.00014 0.00014 0.02451 D92 -2.71367 0.00002 0.00000 0.00200 0.00196 -2.71170 D93 1.16207 0.00012 0.00000 -0.00812 -0.00815 1.15392 D94 -3.01236 0.00007 0.00000 -0.01004 -0.01006 -3.02242 D95 -1.00027 0.00007 0.00000 -0.00902 -0.00906 -1.00932 D96 1.24535 0.00009 0.00000 -0.00116 -0.00116 1.24420 D97 -2.92908 0.00004 0.00000 -0.00308 -0.00307 -2.93215 D98 -0.91698 0.00004 0.00000 -0.00206 -0.00207 -0.91905 D99 -0.55891 -0.00020 0.00000 -0.01184 -0.01183 -0.57075 D100 1.54984 -0.00025 0.00000 -0.01376 -0.01375 1.53610 D101 -2.72124 -0.00025 0.00000 -0.01274 -0.01274 -2.73399 D102 2.96909 -0.00009 0.00000 -0.01099 -0.01101 2.95808 D103 -1.20534 -0.00015 0.00000 -0.01292 -0.01292 -1.21826 D104 0.80676 -0.00014 0.00000 -0.01189 -0.01192 0.79484 D105 -0.75890 0.00009 0.00000 0.01779 0.01782 -0.74108 D106 -2.78215 -0.00001 0.00000 0.01685 0.01687 -2.76528 D107 1.44112 0.00000 0.00000 0.01635 0.01634 1.45745 D108 -0.01916 -0.00009 0.00000 0.01509 0.01510 -0.00406 D109 -2.11010 -0.00004 0.00000 0.01725 0.01723 -2.09287 D110 2.14450 0.00004 0.00000 0.01678 0.01673 2.16123 D111 2.06698 -0.00010 0.00000 0.01677 0.01679 2.08377 D112 -0.02397 -0.00005 0.00000 0.01892 0.01893 -0.00504 D113 -2.05255 0.00004 0.00000 0.01845 0.01842 -2.03412 D114 -2.18652 -0.00006 0.00000 0.01651 0.01658 -2.16993 D115 2.00573 -0.00001 0.00000 0.01867 0.01871 2.02444 D116 -0.02285 0.00008 0.00000 0.01820 0.01821 -0.00464 D117 0.72452 0.00004 0.00000 0.01581 0.01580 0.74031 D118 -1.47246 -0.00021 0.00000 0.01463 0.01466 -1.45779 D119 2.74965 -0.00005 0.00000 0.01536 0.01535 2.76500 Item Value Threshold Converged? Maximum Force 0.002517 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.042776 0.001800 NO RMS Displacement 0.009708 0.001200 NO Predicted change in Energy=-3.199051D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395873 1.141238 -0.283990 2 6 0 0.242872 0.703181 -1.116964 3 6 0 0.245101 -0.706984 -1.114190 4 6 0 1.399261 -1.138456 -0.279847 5 1 0 -0.135020 1.342565 -1.918213 6 1 0 -0.132612 -1.351384 -1.911544 7 8 0 2.062047 0.003340 0.214416 8 8 0 1.862885 2.221519 0.039401 9 8 0 1.869950 -2.216048 0.047190 10 6 0 -1.388425 1.354416 0.155341 11 6 0 -2.343499 0.694842 -0.618019 12 6 0 -2.342905 -0.701978 -0.614193 13 6 0 -1.388032 -1.356534 0.162076 14 1 0 -1.232522 2.440039 0.045718 15 1 0 -2.969739 1.248997 -1.331854 16 1 0 -2.968833 -1.260367 -1.325074 17 1 0 -1.230879 -2.442472 0.057185 18 6 0 -0.953505 0.763224 1.451713 19 1 0 -1.664281 1.132609 2.243312 20 1 0 0.062859 1.150837 1.734684 21 6 0 -0.950313 -0.758753 1.454565 22 1 0 -1.655478 -1.128308 2.251052 23 1 0 0.069070 -1.140940 1.734279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488339 0.000000 3 C 2.330114 1.410169 0.000000 4 C 2.279701 2.330157 1.488080 0.000000 5 H 2.248300 1.092526 2.234188 3.345703 0.000000 6 H 3.346395 2.234632 1.092562 2.248201 2.693958 7 O 1.409612 2.360456 2.360307 1.409709 3.341965 8 O 1.220528 2.503393 3.538944 3.406802 2.931969 9 O 3.406729 3.539002 2.503241 1.220535 4.532818 10 C 2.826795 2.168870 2.920528 3.764969 2.422971 11 C 3.780707 2.634070 2.985322 4.181339 2.643374 12 C 4.181500 2.985547 2.635867 3.782341 3.279539 13 C 3.766692 2.922023 2.172071 2.830522 3.630809 14 H 2.950263 2.558377 3.665038 4.453976 2.503195 15 H 4.490902 3.265725 3.769407 5.088694 2.896239 16 H 5.089422 3.770129 3.268038 4.493062 3.893271 17 H 4.456367 3.666838 2.561749 2.954943 4.407903 18 C 2.945359 2.834259 3.190928 3.485713 3.515957 19 H 3.968863 3.887557 4.278160 4.572675 4.438582 20 H 2.419103 2.892179 3.405993 3.329440 3.663273 21 C 3.483838 3.189624 2.833760 2.944972 4.056583 22 H 4.570342 4.278040 3.887746 3.966987 5.079348 23 H 3.322974 3.400085 2.886708 2.413736 4.421555 6 7 8 9 10 6 H 0.000000 7 O 3.342381 0.000000 8 O 4.533633 2.233968 0.000000 9 O 2.931644 2.233954 4.437580 0.000000 10 C 3.629109 3.706029 3.366946 4.834968 0.000000 11 C 3.278455 4.536514 4.522899 5.164197 1.394737 12 C 2.643907 4.537364 5.163593 4.525260 2.394153 13 C 2.424048 3.708780 4.835905 3.371411 2.710958 14 H 4.406309 4.101237 3.103118 5.595041 1.102225 15 H 3.891954 5.409388 5.116678 6.109900 2.173342 16 H 2.897651 5.410798 6.109895 5.119595 3.395056 17 H 2.504508 4.104886 5.596830 3.109101 3.801423 18 C 4.056714 3.346922 3.471787 4.338277 1.489712 19 H 5.077308 4.390580 4.299285 5.341090 2.117762 20 H 4.426544 2.761289 2.694520 4.177215 2.154529 21 C 3.514333 3.345605 4.335758 3.472506 2.519009 22 H 4.438028 4.387313 5.337755 4.297538 3.259945 23 H 3.657457 2.755235 4.170913 2.691709 3.293044 11 12 13 14 15 11 C 0.000000 12 C 1.396825 0.000000 13 C 2.393660 1.393850 0.000000 14 H 2.172677 3.397160 3.801537 0.000000 15 H 1.099465 2.171235 3.394468 2.516785 0.000000 16 H 2.171131 1.099517 2.172509 4.311246 2.509372 17 H 3.396551 2.171789 1.102252 4.882524 4.310453 18 C 2.494103 2.888808 2.518998 2.205987 3.471227 19 H 2.973246 3.462884 3.256330 2.593300 3.807831 20 H 3.396131 3.838990 3.296224 2.488506 4.313924 21 C 2.889552 2.494452 1.489787 3.506674 3.984127 22 H 3.468259 2.977237 2.118357 4.216099 4.496229 23 H 3.837172 3.394942 2.154402 4.167588 4.934301 16 17 18 19 20 16 H 0.000000 17 H 2.515650 0.000000 18 C 3.983341 3.506869 0.000000 19 H 4.490163 4.212860 1.126178 0.000000 20 H 4.936312 4.171287 1.123972 1.800569 0.000000 21 C 3.471661 2.205968 1.521983 2.170051 2.179798 22 H 3.811958 2.592367 2.170162 2.260947 2.900659 23 H 4.313092 2.489277 2.179758 2.903901 2.291786 21 22 23 21 C 0.000000 22 H 1.126153 0.000000 23 H 1.124032 1.800356 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424542 1.140011 -0.238370 2 6 0 0.291731 0.704705 -1.099998 3 6 0 0.292511 -0.705464 -1.099858 4 6 0 1.425596 -1.139689 -0.238493 5 1 0 -0.065917 1.345983 -1.908986 6 1 0 -0.066309 -1.347975 -1.907398 7 8 0 2.077271 0.000495 0.273933 8 8 0 1.884600 2.219202 0.098353 9 8 0 1.887129 -2.218377 0.097850 10 6 0 -1.369416 1.355215 0.133461 11 6 0 -2.306026 0.698077 -0.664174 12 6 0 -2.306893 -0.698747 -0.662997 13 6 0 -1.371841 -1.355742 0.135035 14 1 0 -1.209829 2.440882 0.029736 15 1 0 -2.914160 1.254216 -1.391983 16 1 0 -2.915876 -1.255155 -1.389968 17 1 0 -1.213245 -2.441641 0.031930 18 6 0 -0.966763 0.761139 1.438906 19 1 0 -1.696237 1.129761 2.213672 20 1 0 0.042791 1.147176 1.747272 21 6 0 -0.965131 -0.760844 1.438933 22 1 0 -1.689838 -1.131174 2.217314 23 1 0 0.046766 -1.144601 1.742649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200507 0.8808784 0.6754346 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5609441072 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504188555097E-01 A.U. after 14 cycles Convg = 0.5533D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016695 -0.000052534 0.000011185 2 6 0.000138758 -0.000154906 0.000033686 3 6 -0.000036973 0.000069089 0.000004081 4 6 0.000010999 0.000034139 -0.000026618 5 1 -0.000023362 0.000046970 -0.000030520 6 1 0.000009154 0.000023788 0.000006508 7 8 -0.000030786 0.000015948 -0.000012530 8 8 -0.000002133 0.000000279 -0.000010288 9 8 -0.000002385 -0.000005031 0.000006281 10 6 -0.000310196 -0.000148467 -0.000224539 11 6 0.000174606 0.000158512 0.000182742 12 6 -0.000299576 0.000251600 -0.000218181 13 6 0.000362457 -0.000229191 0.000277603 14 1 -0.000032355 0.000014581 -0.000010161 15 1 0.000023201 0.000004829 -0.000003941 16 1 0.000003008 0.000010968 -0.000013008 17 1 0.000006948 -0.000006976 0.000002073 18 6 0.000004755 0.000031416 0.000038843 19 1 0.000016206 0.000018546 0.000023388 20 1 0.000030389 0.000002861 -0.000023734 21 6 0.000000339 -0.000063313 -0.000024534 22 1 -0.000015451 -0.000006544 -0.000016214 23 1 -0.000010908 -0.000016561 0.000027877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362457 RMS 0.000107323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000401725 RMS 0.000039244 Search for a saddle point. Step number 18 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 5 6 7 8 9 10 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03923 0.00048 0.00224 0.00497 0.00567 Eigenvalues --- 0.00735 0.00969 0.00977 0.01249 0.01288 Eigenvalues --- 0.01345 0.01587 0.01718 0.01801 0.01876 Eigenvalues --- 0.02097 0.02295 0.02380 0.02464 0.02797 Eigenvalues --- 0.02996 0.03153 0.03538 0.03712 0.03787 Eigenvalues --- 0.04849 0.05212 0.05263 0.05807 0.05977 Eigenvalues --- 0.06360 0.07598 0.08170 0.09953 0.10484 Eigenvalues --- 0.10688 0.11401 0.11788 0.14889 0.19005 Eigenvalues --- 0.23644 0.25267 0.25650 0.26987 0.27843 Eigenvalues --- 0.28031 0.28846 0.28939 0.31113 0.31541 Eigenvalues --- 0.33085 0.34842 0.34974 0.36403 0.36704 Eigenvalues --- 0.38037 0.38848 0.44069 0.49070 0.55951 Eigenvalues --- 0.67410 1.17445 1.18320 Eigenvectors required to have negative eigenvalues: R7 R11 R8 R12 R16 1 -0.40510 -0.39649 -0.23237 -0.22963 -0.18024 R17 D23 D20 D10 D92 1 -0.17237 -0.15709 0.15451 0.13889 0.13738 RFO step: Lambda0=8.527902523D-09 Lambda=-2.30546600D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184643 RMS(Int)= 0.00000319 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81255 -0.00003 0.00000 -0.00036 -0.00036 2.81219 R2 2.66378 -0.00003 0.00000 0.00003 0.00003 2.66381 R3 2.30646 0.00000 0.00000 0.00002 0.00002 2.30648 R4 4.57144 -0.00002 0.00000 -0.00496 -0.00496 4.56648 R5 2.66483 -0.00007 0.00000 -0.00017 -0.00017 2.66466 R6 2.06457 0.00006 0.00000 0.00014 0.00014 2.06471 R7 4.09857 0.00004 0.00000 0.00320 0.00320 4.10177 R8 4.83463 0.00004 0.00000 0.00382 0.00382 4.83846 R9 2.81206 -0.00002 0.00000 0.00026 0.00026 2.81233 R10 2.06464 -0.00003 0.00000 0.00002 0.00002 2.06466 R11 4.10462 -0.00001 0.00000 -0.00316 -0.00316 4.10146 R12 4.84100 0.00000 0.00000 -0.00294 -0.00294 4.83807 R13 2.66396 -0.00003 0.00000 -0.00012 -0.00012 2.66384 R14 2.30648 0.00001 0.00000 0.00000 0.00000 2.30648 R15 4.56130 0.00001 0.00000 0.00505 0.00505 4.56635 R16 4.57875 0.00001 0.00000 0.00198 0.00198 4.58073 R17 4.58079 0.00000 0.00000 -0.00179 -0.00179 4.57900 R18 2.63567 -0.00028 0.00000 -0.00094 -0.00094 2.63473 R19 2.08290 -0.00001 0.00000 0.00006 0.00006 2.08296 R20 2.81515 0.00008 0.00000 0.00019 0.00019 2.81534 R21 2.63962 -0.00003 0.00000 -0.00017 -0.00017 2.63945 R22 2.07769 -0.00001 0.00000 0.00006 0.00006 2.07774 R23 2.63400 0.00040 0.00000 0.00135 0.00135 2.63535 R24 2.07779 0.00000 0.00000 -0.00007 -0.00007 2.07771 R25 2.08296 0.00000 0.00000 -0.00005 -0.00005 2.08291 R26 2.81529 -0.00006 0.00000 -0.00014 -0.00014 2.81515 R27 2.12817 0.00001 0.00000 -0.00002 -0.00002 2.12814 R28 2.12400 0.00001 0.00000 0.00009 0.00009 2.12409 R29 2.87613 0.00006 0.00000 0.00023 0.00023 2.87636 R30 2.12812 0.00000 0.00000 0.00002 0.00002 2.12814 R31 2.12411 -0.00001 0.00000 -0.00005 -0.00004 2.12407 A1 1.90330 0.00001 0.00000 -0.00003 -0.00003 1.90327 A2 2.35352 -0.00001 0.00000 0.00004 0.00004 2.35356 A3 1.61212 0.00001 0.00000 -0.00036 -0.00037 1.61175 A4 2.02636 0.00000 0.00000 -0.00001 -0.00001 2.02635 A5 1.53936 0.00000 0.00000 -0.00300 -0.00300 1.53637 A6 1.55703 0.00000 0.00000 0.00274 0.00274 1.55977 A7 1.86711 -0.00001 0.00000 0.00026 0.00026 1.86737 A8 2.10152 0.00001 0.00000 0.00010 0.00010 2.10162 A9 1.73756 0.00002 0.00000 -0.00017 -0.00017 1.73739 A10 1.56339 0.00001 0.00000 -0.00055 -0.00055 1.56284 A11 2.19842 0.00001 0.00000 0.00040 0.00040 2.19882 A12 1.87580 0.00001 0.00000 -0.00079 -0.00079 1.87501 A13 2.31707 0.00001 0.00000 -0.00119 -0.00119 2.31588 A14 1.30416 -0.00002 0.00000 0.00024 0.00024 1.30440 A15 1.86741 0.00002 0.00000 -0.00024 -0.00024 1.86717 A16 2.19916 -0.00001 0.00000 -0.00049 -0.00049 2.19867 A17 1.87445 0.00001 0.00000 0.00086 0.00086 1.87532 A18 2.31509 0.00001 0.00000 0.00115 0.00115 2.31624 A19 2.10169 -0.00001 0.00000 -0.00024 -0.00024 2.10146 A20 1.73859 -0.00002 0.00000 0.00048 0.00048 1.73907 A21 1.56486 -0.00001 0.00000 0.00100 0.00100 1.56587 A22 1.30254 0.00000 0.00000 -0.00028 -0.00028 1.30226 A23 1.90328 -0.00001 0.00000 0.00005 0.00005 1.90333 A24 2.35369 0.00001 0.00000 -0.00009 -0.00009 2.35360 A25 1.61154 0.00001 0.00000 0.00009 0.00009 1.61162 A26 2.02621 0.00001 0.00000 0.00005 0.00005 2.02626 A27 1.53816 0.00001 0.00000 0.00323 0.00323 1.54139 A28 1.55883 -0.00001 0.00000 -0.00270 -0.00269 1.55613 A29 1.88353 -0.00001 0.00000 -0.00004 -0.00004 1.88349 A30 1.61859 0.00003 0.00000 -0.00040 -0.00040 1.61819 A31 1.74339 -0.00004 0.00000 -0.00132 -0.00133 1.74207 A32 1.44788 0.00000 0.00000 -0.00100 -0.00100 1.44689 A33 1.41672 0.00000 0.00000 0.00109 0.00109 1.41781 A34 2.20403 -0.00003 0.00000 -0.00140 -0.00140 2.20263 A35 2.10306 -0.00004 0.00000 -0.00025 -0.00025 2.10282 A36 2.08836 0.00006 0.00000 0.00079 0.00079 2.08915 A37 2.02209 -0.00001 0.00000 -0.00006 -0.00006 2.02202 A38 2.06132 0.00005 0.00000 0.00022 0.00022 2.06154 A39 2.10794 -0.00004 0.00000 -0.00018 -0.00018 2.10776 A40 2.10138 -0.00001 0.00000 -0.00010 -0.00010 2.10128 A41 2.06169 -0.00005 0.00000 -0.00017 -0.00017 2.06152 A42 2.10115 0.00001 0.00000 0.00017 0.00017 2.10132 A43 2.10781 0.00004 0.00000 -0.00004 -0.00004 2.10778 A44 1.61823 -0.00004 0.00000 0.00076 0.00076 1.61898 A45 1.74047 0.00003 0.00000 0.00115 0.00115 1.74162 A46 1.44787 -0.00001 0.00000 0.00137 0.00137 1.44924 A47 1.41704 0.00000 0.00000 -0.00081 -0.00081 1.41624 A48 2.20078 0.00002 0.00000 0.00124 0.00124 2.20202 A49 2.10288 0.00003 0.00000 -0.00016 -0.00016 2.10271 A50 2.08980 -0.00004 0.00000 -0.00094 -0.00095 2.08886 A51 2.02192 0.00002 0.00000 0.00036 0.00036 2.02229 A52 1.87261 -0.00001 0.00000 0.00034 0.00035 1.87296 A53 1.92434 0.00001 0.00000 -0.00010 -0.00010 1.92424 A54 1.98132 0.00001 0.00000 0.00001 0.00001 1.98133 A55 1.85525 0.00000 0.00000 -0.00020 -0.00020 1.85506 A56 1.90499 0.00002 0.00000 0.00017 0.00017 1.90516 A57 1.92036 -0.00002 0.00000 -0.00023 -0.00023 1.92013 A58 1.86171 0.00000 0.00000 0.00300 0.00299 1.86470 A59 1.98123 -0.00003 0.00000 -0.00005 -0.00005 1.98118 A60 1.87334 0.00001 0.00000 -0.00031 -0.00031 1.87303 A61 1.92402 0.00000 0.00000 0.00011 0.00011 1.92413 A62 1.90516 0.00001 0.00000 0.00002 0.00002 1.90518 A63 1.92025 0.00002 0.00000 0.00010 0.00011 1.92035 A64 1.85490 0.00000 0.00000 0.00013 0.00012 1.85502 A65 1.86689 -0.00002 0.00000 -0.00281 -0.00281 1.86408 D1 -0.00972 0.00000 0.00000 -0.00048 -0.00048 -0.01020 D2 -2.68027 0.00000 0.00000 -0.00200 -0.00200 -2.68227 D3 1.93985 0.00002 0.00000 -0.00132 -0.00132 1.93853 D4 2.34717 0.00001 0.00000 -0.00192 -0.00192 2.34524 D5 3.12918 -0.00001 0.00000 -0.00069 -0.00068 3.12850 D6 0.45863 -0.00001 0.00000 -0.00221 -0.00221 0.45642 D7 -1.20443 0.00001 0.00000 -0.00153 -0.00153 -1.20596 D8 -0.79711 0.00000 0.00000 -0.00213 -0.00213 -0.79925 D9 -1.56152 -0.00001 0.00000 0.00282 0.00282 -1.55870 D10 2.05112 -0.00001 0.00000 0.00129 0.00129 2.05241 D11 0.38806 0.00001 0.00000 0.00198 0.00197 0.39003 D12 0.79537 0.00000 0.00000 0.00137 0.00137 0.79675 D13 0.01592 0.00000 0.00000 0.00015 0.00015 0.01607 D14 -3.12355 0.00001 0.00000 0.00031 0.00031 -3.12324 D15 1.61959 0.00001 0.00000 -0.00127 -0.00127 1.61832 D16 0.07069 0.00000 0.00000 -0.00366 -0.00366 0.06703 D17 -1.83170 -0.00001 0.00000 -0.00354 -0.00354 -1.83524 D18 2.42435 -0.00001 0.00000 -0.00350 -0.00350 2.42085 D19 -0.00011 0.00000 0.00000 0.00059 0.00059 0.00048 D20 -2.63945 0.00001 0.00000 0.00258 0.00258 -2.63687 D21 1.85320 -0.00001 0.00000 0.00138 0.00138 1.85458 D22 1.84724 0.00000 0.00000 0.00249 0.00249 1.84974 D23 2.63679 0.00000 0.00000 0.00212 0.00212 2.63891 D24 -0.00255 0.00001 0.00000 0.00411 0.00411 0.00156 D25 -1.79309 -0.00001 0.00000 0.00291 0.00291 -1.79017 D26 -1.79905 0.00001 0.00000 0.00402 0.00402 -1.79502 D27 -1.85269 -0.00002 0.00000 0.00099 0.00099 -1.85169 D28 1.79116 -0.00001 0.00000 0.00299 0.00299 1.79415 D29 0.00062 -0.00003 0.00000 0.00179 0.00179 0.00241 D30 -0.00534 -0.00002 0.00000 0.00290 0.00290 -0.00244 D31 -1.84612 -0.00001 0.00000 0.00181 0.00181 -1.84431 D32 1.79772 0.00000 0.00000 0.00381 0.00381 1.80153 D33 0.00719 -0.00003 0.00000 0.00261 0.00261 0.00980 D34 0.00123 -0.00001 0.00000 0.00372 0.00372 0.00495 D35 -2.97937 -0.00005 0.00000 -0.00166 -0.00166 -2.98103 D36 -0.87206 0.00001 0.00000 -0.00116 -0.00116 -0.87321 D37 -1.03663 -0.00005 0.00000 -0.00169 -0.00169 -1.03831 D38 1.07068 0.00001 0.00000 -0.00118 -0.00118 1.06950 D39 0.00990 0.00000 0.00000 -0.00052 -0.00052 0.00939 D40 -3.12851 0.00001 0.00000 -0.00078 -0.00078 -3.12929 D41 1.56022 0.00002 0.00000 0.00294 0.00294 1.56316 D42 2.68293 -0.00001 0.00000 -0.00247 -0.00247 2.68046 D43 -0.45548 0.00000 0.00000 -0.00273 -0.00273 -0.45822 D44 -2.04994 0.00000 0.00000 0.00099 0.00099 -2.04895 D45 -1.93870 0.00000 0.00000 -0.00158 -0.00158 -1.94028 D46 1.20607 0.00000 0.00000 -0.00184 -0.00184 1.20423 D47 -0.38839 0.00001 0.00000 0.00188 0.00188 -0.38651 D48 -2.34555 -0.00001 0.00000 -0.00213 -0.00213 -2.34767 D49 0.79923 -0.00001 0.00000 -0.00239 -0.00239 0.79683 D50 -0.79523 0.00000 0.00000 0.00133 0.00133 -0.79390 D51 1.03581 -0.00006 0.00000 -0.00190 -0.00190 1.03391 D52 -1.07243 -0.00001 0.00000 -0.00128 -0.00128 -1.07372 D53 2.97888 -0.00004 0.00000 -0.00170 -0.00170 2.97718 D54 0.87064 0.00001 0.00000 -0.00108 -0.00109 0.86955 D55 -0.01599 0.00000 0.00000 0.00022 0.00022 -0.01577 D56 3.12309 -0.00001 0.00000 0.00043 0.00043 3.12352 D57 -1.61863 -0.00002 0.00000 -0.00099 -0.00099 -1.61961 D58 -0.06938 0.00001 0.00000 -0.00355 -0.00355 -0.07293 D59 1.83296 -0.00001 0.00000 -0.00340 -0.00340 1.82956 D60 -2.42328 0.00000 0.00000 -0.00334 -0.00334 -2.42662 D61 1.19730 -0.00002 0.00000 -0.00081 -0.00081 1.19649 D62 -1.77548 -0.00001 0.00000 -0.00037 -0.00038 -1.77586 D63 1.63365 -0.00001 0.00000 -0.00123 -0.00123 1.63243 D64 -1.33913 0.00000 0.00000 -0.00079 -0.00079 -1.33992 D65 2.94948 0.00000 0.00000 -0.00049 -0.00049 2.94899 D66 -0.02330 0.00001 0.00000 -0.00006 -0.00006 -0.02336 D67 -0.60053 0.00000 0.00000 0.00083 0.00083 -0.59969 D68 2.70988 0.00001 0.00000 0.00127 0.00127 2.71115 D69 3.02737 -0.00001 0.00000 -0.00315 -0.00315 3.02423 D70 1.01408 -0.00001 0.00000 -0.00306 -0.00305 1.01103 D71 -1.14964 0.00000 0.00000 -0.00268 -0.00268 -1.15232 D72 2.93768 -0.00002 0.00000 -0.00239 -0.00239 2.93529 D73 0.92438 -0.00001 0.00000 -0.00230 -0.00229 0.92209 D74 -1.23933 0.00000 0.00000 -0.00192 -0.00192 -1.24125 D75 -1.52933 0.00002 0.00000 -0.00421 -0.00421 -1.53354 D76 2.74056 0.00002 0.00000 -0.00412 -0.00412 2.73644 D77 0.57685 0.00003 0.00000 -0.00375 -0.00375 0.57310 D78 1.22216 0.00001 0.00000 -0.00300 -0.00300 1.21916 D79 -0.79113 0.00001 0.00000 -0.00291 -0.00291 -0.79404 D80 -2.95485 0.00002 0.00000 -0.00254 -0.00254 -2.95739 D81 -0.00005 -0.00001 0.00000 0.00037 0.00037 0.00033 D82 -2.97350 0.00001 0.00000 0.00060 0.00060 -2.97290 D83 2.97339 -0.00002 0.00000 -0.00006 -0.00006 2.97333 D84 -0.00006 0.00000 0.00000 0.00016 0.00016 0.00010 D85 -1.19576 0.00001 0.00000 -0.00049 -0.00049 -1.19625 D86 -1.63202 0.00001 0.00000 -0.00093 -0.00093 -1.63296 D87 -2.94827 0.00002 0.00000 -0.00090 -0.00090 -2.94917 D88 0.59870 0.00001 0.00000 0.00113 0.00113 0.59983 D89 1.77702 -0.00001 0.00000 -0.00070 -0.00070 1.77632 D90 1.34076 -0.00001 0.00000 -0.00114 -0.00114 1.33962 D91 0.02451 0.00000 0.00000 -0.00110 -0.00110 0.02341 D92 -2.71170 -0.00001 0.00000 0.00092 0.00092 -2.71078 D93 1.15392 -0.00001 0.00000 -0.00266 -0.00266 1.15126 D94 -3.02242 -0.00001 0.00000 -0.00288 -0.00288 -3.02530 D95 -1.00932 -0.00001 0.00000 -0.00284 -0.00285 -1.01217 D96 1.24420 -0.00001 0.00000 -0.00189 -0.00189 1.24231 D97 -2.93215 -0.00001 0.00000 -0.00211 -0.00211 -2.93426 D98 -0.91905 -0.00001 0.00000 -0.00208 -0.00208 -0.92112 D99 -0.57075 0.00003 0.00000 -0.00400 -0.00400 -0.57475 D100 1.53610 0.00003 0.00000 -0.00422 -0.00422 1.53187 D101 -2.73399 0.00003 0.00000 -0.00419 -0.00419 -2.73818 D102 2.95808 0.00001 0.00000 -0.00197 -0.00197 2.95611 D103 -1.21826 0.00001 0.00000 -0.00219 -0.00219 -1.22045 D104 0.79484 0.00001 0.00000 -0.00215 -0.00215 0.79268 D105 -0.74108 -0.00001 0.00000 0.00236 0.00236 -0.73872 D106 -2.76528 0.00000 0.00000 0.00211 0.00212 -2.76317 D107 1.45745 -0.00001 0.00000 0.00214 0.00214 1.45960 D108 -0.00406 0.00002 0.00000 0.00525 0.00525 0.00119 D109 -2.09287 0.00002 0.00000 0.00567 0.00567 -2.08721 D110 2.16123 0.00001 0.00000 0.00545 0.00545 2.16668 D111 2.08377 0.00002 0.00000 0.00582 0.00582 2.08959 D112 -0.00504 0.00002 0.00000 0.00623 0.00623 0.00119 D113 -2.03412 0.00001 0.00000 0.00601 0.00601 -2.02811 D114 -2.16993 0.00002 0.00000 0.00555 0.00555 -2.16438 D115 2.02444 0.00002 0.00000 0.00596 0.00597 2.03040 D116 -0.00464 0.00001 0.00000 0.00574 0.00574 0.00110 D117 0.74031 -0.00001 0.00000 0.00231 0.00231 0.74262 D118 -1.45779 0.00002 0.00000 0.00221 0.00221 -1.45558 D119 2.76500 0.00000 0.00000 0.00207 0.00206 2.76707 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.009008 0.001800 NO RMS Displacement 0.001846 0.001200 NO Predicted change in Energy=-1.148313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395852 1.142398 -0.285936 2 6 0 0.242838 0.702780 -1.117726 3 6 0 0.245298 -0.707289 -1.113153 4 6 0 1.399556 -1.137211 -0.277896 5 1 0 -0.136613 1.341474 -1.918889 6 1 0 -0.130694 -1.352340 -1.910807 7 8 0 2.062255 0.005434 0.214333 8 8 0 1.862972 2.223290 0.035279 9 8 0 1.870086 -2.214234 0.051246 10 6 0 -1.389224 1.354253 0.156362 11 6 0 -2.343917 0.695302 -0.617103 12 6 0 -2.342908 -0.701433 -0.614974 13 6 0 -1.387286 -1.356774 0.160997 14 1 0 -1.233735 2.440025 0.047332 15 1 0 -2.970310 1.250054 -1.330385 16 1 0 -2.968401 -1.259288 -1.326597 17 1 0 -1.230380 -2.442653 0.055384 18 6 0 -0.952040 0.762195 1.451690 19 1 0 -1.659514 1.133175 2.245481 20 1 0 0.066031 1.147599 1.731715 21 6 0 -0.951821 -0.759908 1.454586 22 1 0 -1.660129 -1.128091 2.248933 23 1 0 0.065962 -1.144175 1.737171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488146 0.000000 3 C 2.330108 1.410078 0.000000 4 C 2.279626 2.329995 1.488220 0.000000 5 H 2.248247 1.092600 2.234389 3.346125 0.000000 6 H 3.345783 2.234283 1.092572 2.248187 2.693832 7 O 1.409627 2.360286 2.360408 1.409645 3.342253 8 O 1.220536 2.503239 3.538935 3.406729 2.931674 9 O 3.406694 3.538842 2.503327 1.220537 4.533357 10 C 2.827925 2.170563 2.921179 3.764740 2.424018 11 C 3.780930 2.634764 2.986195 4.181717 2.642797 12 C 4.181663 2.985072 2.635722 3.782798 3.277408 13 C 3.767157 2.921336 2.170397 2.829722 3.629139 14 H 2.951208 2.560400 3.666040 4.453832 2.505298 15 H 4.490638 3.266351 3.770744 5.089449 2.895606 16 H 5.088985 3.769004 3.267739 4.493742 3.890217 17 H 4.457150 3.666103 2.560194 2.954965 4.406098 18 C 2.945589 2.834284 3.189267 3.482703 3.515863 19 H 3.967797 3.887845 4.277387 4.569463 4.438985 20 H 2.416478 2.889367 3.400885 3.322226 3.661361 21 C 3.487083 3.191152 2.833574 2.944966 4.057178 22 H 4.573806 4.278757 3.887332 3.968201 5.078443 23 H 3.330163 3.404844 2.889183 2.416406 4.425637 6 7 8 9 10 6 H 0.000000 7 O 3.341975 0.000000 8 O 4.532889 2.233978 0.000000 9 O 2.931831 2.233932 4.437559 0.000000 10 C 3.630803 3.706128 3.368481 4.834072 0.000000 11 C 3.280985 4.536690 4.523081 5.164291 1.394239 12 C 2.645138 4.537937 5.163939 4.525675 2.393808 13 C 2.423100 3.709150 4.837029 3.370127 2.711032 14 H 4.408292 4.101058 3.104306 5.594269 1.102255 15 H 3.895222 5.409430 5.115939 6.110615 2.172810 16 H 2.898713 5.411237 6.109436 5.120676 3.394637 17 H 2.502798 4.106074 5.598237 3.108871 3.801569 18 C 4.056138 3.345104 3.473516 4.334140 1.489811 19 H 5.078366 4.387360 4.298983 5.336467 2.118100 20 H 4.422258 2.755340 2.695182 4.168994 2.154579 21 C 3.514412 3.347929 4.340157 3.470963 2.519203 22 H 4.437668 4.390971 5.342683 4.297901 3.257955 23 H 3.659201 2.761490 4.179175 2.691139 3.295249 11 12 13 14 15 11 C 0.000000 12 C 1.396737 0.000000 13 C 2.394076 1.394566 0.000000 14 H 2.172104 3.396715 3.801603 0.000000 15 H 1.099495 2.171117 3.394957 2.515915 0.000000 16 H 2.171125 1.099477 2.173099 4.310645 2.509345 17 H 3.396905 2.172313 1.102228 4.882686 4.310893 18 C 2.494333 2.889260 2.519000 2.206057 3.471507 19 H 2.975655 3.466268 3.258685 2.592490 3.810336 20 H 3.395492 3.837819 3.294112 2.489358 4.313504 21 C 2.889197 2.494317 1.489715 3.507051 3.983755 22 H 3.465038 2.974926 2.118069 4.214298 4.492623 23 H 3.838462 3.395770 2.154403 4.170283 4.935704 16 17 18 19 20 16 H 0.000000 17 H 2.516136 0.000000 18 C 3.983840 3.506878 0.000000 19 H 4.494085 4.215119 1.126165 0.000000 20 H 4.934992 4.169014 1.124019 1.800463 0.000000 21 C 3.471448 2.206126 1.522105 2.170278 2.179771 22 H 3.809619 2.593148 2.170291 2.261268 2.902741 23 H 4.313615 2.488966 2.179925 2.902063 2.291780 21 22 23 21 C 0.000000 22 H 1.126165 0.000000 23 H 1.124009 1.800430 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426081 -1.139298 -0.238043 2 6 0 -0.292650 -0.705666 -1.099367 3 6 0 -0.291716 0.704411 -1.100224 4 6 0 -1.424282 1.140328 -0.238789 5 1 0 0.065685 -1.348345 -1.907039 6 1 0 0.066236 1.345486 -1.909302 7 8 0 -2.077453 0.001186 0.273874 8 8 0 -1.887753 -2.217816 0.098655 9 8 0 -1.884146 2.219741 0.097518 10 6 0 1.368442 -1.356200 0.137130 11 6 0 2.305542 -0.702533 -0.661911 12 6 0 2.307836 0.694198 -0.665195 13 6 0 1.372928 1.354822 0.131258 14 1 0 1.207816 -2.442002 0.036145 15 1 0 2.913081 -1.261532 -1.388069 16 1 0 2.917106 1.247803 -1.394003 17 1 0 1.216024 2.440665 0.025271 18 6 0 0.964319 -0.758121 1.440405 19 1 0 1.690053 -1.127767 2.218171 20 1 0 -0.047523 -1.139982 1.746634 21 6 0 0.967713 0.763977 1.437380 22 1 0 1.696016 1.133487 2.212805 23 1 0 -0.041986 1.151789 1.743165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200848 0.8807937 0.6753754 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5545218693 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504196213128E-01 A.U. after 19 cycles Convg = 0.4212D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008770 0.000007313 0.000014132 2 6 -0.000016607 0.000042886 -0.000001483 3 6 -0.000007018 -0.000013257 -0.000015704 4 6 0.000005224 -0.000010337 0.000006199 5 1 0.000007424 -0.000009722 0.000015026 6 1 -0.000015675 -0.000012425 0.000001606 7 8 -0.000010241 -0.000008979 0.000003866 8 8 0.000000263 -0.000002391 0.000002497 9 8 -0.000001829 0.000002889 -0.000008413 10 6 0.000095319 0.000066512 0.000111958 11 6 -0.000077399 -0.000063654 -0.000080268 12 6 0.000133071 -0.000133606 0.000099978 13 6 -0.000149880 0.000110708 -0.000132900 14 1 0.000010507 0.000000981 -0.000001165 15 1 -0.000005538 -0.000002979 -0.000003986 16 1 0.000003972 -0.000003631 0.000001001 17 1 0.000004928 -0.000000992 0.000003373 18 6 0.000005685 -0.000007227 -0.000012493 19 1 0.000002028 -0.000003309 -0.000001968 20 1 -0.000002874 0.000014830 -0.000010718 21 6 0.000006007 0.000019404 0.000002729 22 1 -0.000002288 0.000002969 0.000001443 23 1 0.000006152 0.000004018 0.000005287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149880 RMS 0.000045997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000185033 RMS 0.000017620 Search for a saddle point. Step number 19 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 5 6 7 8 9 10 12 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03841 0.00083 0.00197 0.00476 0.00550 Eigenvalues --- 0.00731 0.00949 0.00979 0.01257 0.01282 Eigenvalues --- 0.01344 0.01562 0.01713 0.01796 0.01862 Eigenvalues --- 0.02094 0.02292 0.02378 0.02461 0.02796 Eigenvalues --- 0.02976 0.03153 0.03540 0.03713 0.03789 Eigenvalues --- 0.04847 0.05208 0.05263 0.05806 0.05978 Eigenvalues --- 0.06361 0.07592 0.08168 0.09953 0.10484 Eigenvalues --- 0.10689 0.11412 0.11789 0.14888 0.19027 Eigenvalues --- 0.23645 0.25267 0.25661 0.26991 0.27848 Eigenvalues --- 0.28038 0.28851 0.28940 0.31118 0.31543 Eigenvalues --- 0.33084 0.34843 0.34978 0.36432 0.36705 Eigenvalues --- 0.38038 0.38846 0.44343 0.49071 0.55959 Eigenvalues --- 0.67411 1.17445 1.18320 Eigenvectors required to have negative eigenvalues: R7 R11 R8 R12 R16 1 0.41589 0.38740 0.24900 0.22064 0.18277 R17 D23 D20 D10 D68 1 0.17224 0.15642 -0.15243 -0.14542 0.13502 RFO step: Lambda0=2.680600880D-11 Lambda=-4.85013681D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121426 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81219 0.00001 0.00000 0.00009 0.00009 2.81227 R2 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 4.56648 0.00000 0.00000 -0.00105 -0.00105 4.56543 R5 2.66466 0.00002 0.00000 0.00010 0.00010 2.66476 R6 2.06471 -0.00002 0.00000 -0.00006 -0.00006 2.06466 R7 4.10177 -0.00001 0.00000 -0.00016 -0.00017 4.10160 R8 4.83846 -0.00001 0.00000 -0.00007 -0.00007 4.83838 R9 2.81233 0.00000 0.00000 -0.00003 -0.00003 2.81230 R10 2.06466 0.00002 0.00000 0.00002 0.00002 2.06468 R11 4.10146 0.00000 0.00000 -0.00043 -0.00043 4.10103 R12 4.83807 0.00000 0.00000 -0.00044 -0.00044 4.83762 R13 2.66384 0.00000 0.00000 -0.00004 -0.00004 2.66381 R14 2.30648 -0.00001 0.00000 -0.00001 -0.00001 2.30647 R15 4.56635 0.00000 0.00000 0.00011 0.00011 4.56645 R16 4.58073 0.00000 0.00000 -0.00101 -0.00101 4.57972 R17 4.57900 -0.00001 0.00000 0.00049 0.00049 4.57948 R18 2.63473 0.00013 0.00000 0.00031 0.00031 2.63504 R19 2.08296 0.00001 0.00000 -0.00002 -0.00002 2.08294 R20 2.81534 -0.00003 0.00000 -0.00010 -0.00010 2.81524 R21 2.63945 0.00002 0.00000 0.00005 0.00005 2.63950 R22 2.07774 0.00000 0.00000 -0.00002 -0.00002 2.07773 R23 2.63535 -0.00019 0.00000 -0.00046 -0.00046 2.63489 R24 2.07771 0.00000 0.00000 0.00002 0.00002 2.07773 R25 2.08291 0.00000 0.00000 0.00003 0.00003 2.08294 R26 2.81515 0.00003 0.00000 0.00015 0.00015 2.81530 R27 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R28 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R29 2.87636 -0.00001 0.00000 -0.00004 -0.00004 2.87632 R30 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R31 2.12407 0.00001 0.00000 0.00001 0.00001 2.12408 A1 1.90327 -0.00001 0.00000 0.00004 0.00004 1.90331 A2 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A3 1.61175 0.00000 0.00000 0.00000 0.00000 1.61175 A4 2.02635 0.00000 0.00000 -0.00005 -0.00005 2.02630 A5 1.53637 0.00000 0.00000 0.00226 0.00226 1.53863 A6 1.55977 0.00000 0.00000 -0.00168 -0.00168 1.55808 A7 1.86737 0.00001 0.00000 -0.00011 -0.00011 1.86726 A8 2.10162 0.00000 0.00000 -0.00006 -0.00006 2.10157 A9 1.73739 -0.00001 0.00000 0.00078 0.00078 1.73816 A10 1.56284 0.00000 0.00000 0.00145 0.00145 1.56429 A11 2.19882 0.00000 0.00000 -0.00002 -0.00002 2.19880 A12 1.87501 0.00000 0.00000 0.00015 0.00014 1.87516 A13 2.31588 0.00000 0.00000 0.00016 0.00016 2.31604 A14 1.30440 0.00000 0.00000 -0.00111 -0.00111 1.30329 A15 1.86717 -0.00001 0.00000 0.00006 0.00006 1.86724 A16 2.19867 0.00001 0.00000 0.00007 0.00007 2.19874 A17 1.87532 0.00000 0.00000 -0.00013 -0.00013 1.87519 A18 2.31624 0.00000 0.00000 -0.00009 -0.00009 2.31615 A19 2.10146 0.00000 0.00000 0.00005 0.00005 2.10150 A20 1.73907 0.00001 0.00000 -0.00081 -0.00081 1.73826 A21 1.56587 0.00000 0.00000 -0.00151 -0.00151 1.56435 A22 1.30226 0.00000 0.00000 0.00110 0.00110 1.30336 A23 1.90333 0.00000 0.00000 -0.00001 -0.00001 1.90332 A24 2.35360 -0.00001 0.00000 -0.00005 -0.00005 2.35355 A25 1.61162 0.00000 0.00000 0.00011 0.00011 1.61173 A26 2.02626 0.00000 0.00000 0.00005 0.00006 2.02632 A27 1.54139 -0.00001 0.00000 -0.00253 -0.00253 1.53886 A28 1.55613 0.00000 0.00000 0.00178 0.00178 1.55791 A29 1.88349 0.00001 0.00000 0.00001 0.00001 1.88350 A30 1.61819 -0.00002 0.00000 0.00029 0.00029 1.61848 A31 1.74207 0.00001 0.00000 -0.00037 -0.00037 1.74170 A32 1.44689 0.00000 0.00000 0.00106 0.00106 1.44795 A33 1.41781 0.00000 0.00000 -0.00072 -0.00072 1.41710 A34 2.20263 0.00001 0.00000 -0.00044 -0.00044 2.20219 A35 2.10282 0.00002 0.00000 -0.00004 -0.00004 2.10277 A36 2.08915 -0.00002 0.00000 -0.00007 -0.00007 2.08908 A37 2.02202 0.00000 0.00000 0.00012 0.00012 2.02214 A38 2.06154 -0.00002 0.00000 0.00002 0.00002 2.06156 A39 2.10776 0.00002 0.00000 0.00001 0.00001 2.10777 A40 2.10128 0.00001 0.00000 0.00000 0.00000 2.10128 A41 2.06152 0.00002 0.00000 -0.00003 -0.00003 2.06150 A42 2.10132 -0.00001 0.00000 -0.00003 -0.00003 2.10129 A43 2.10778 -0.00002 0.00000 0.00004 0.00004 2.10782 A44 1.61898 0.00001 0.00000 -0.00032 -0.00032 1.61867 A45 1.74162 -0.00001 0.00000 0.00028 0.00028 1.74190 A46 1.44924 0.00000 0.00000 -0.00109 -0.00108 1.44816 A47 1.41624 0.00000 0.00000 0.00070 0.00070 1.41694 A48 2.20202 -0.00001 0.00000 0.00040 0.00040 2.20241 A49 2.10271 -0.00001 0.00000 0.00012 0.00012 2.10283 A50 2.08886 0.00002 0.00000 0.00014 0.00015 2.08900 A51 2.02229 -0.00001 0.00000 -0.00023 -0.00023 2.02206 A52 1.87296 0.00001 0.00000 0.00008 0.00008 1.87304 A53 1.92424 0.00000 0.00000 -0.00013 -0.00013 1.92412 A54 1.98133 -0.00001 0.00000 -0.00010 -0.00010 1.98123 A55 1.85506 0.00000 0.00000 -0.00004 -0.00004 1.85501 A56 1.90516 0.00000 0.00000 -0.00001 -0.00001 1.90515 A57 1.92013 0.00001 0.00000 0.00019 0.00019 1.92032 A58 1.86470 0.00000 0.00000 -0.00008 -0.00008 1.86462 A59 1.98118 0.00001 0.00000 0.00009 0.00009 1.98127 A60 1.87303 -0.00001 0.00000 -0.00009 -0.00009 1.87293 A61 1.92413 0.00000 0.00000 0.00007 0.00007 1.92420 A62 1.90518 0.00000 0.00000 -0.00006 -0.00006 1.90512 A63 1.92035 -0.00001 0.00000 -0.00004 -0.00004 1.92031 A64 1.85502 0.00000 0.00000 0.00003 0.00003 1.85505 A65 1.86408 0.00000 0.00000 0.00007 0.00007 1.86415 D1 -0.01020 0.00000 0.00000 0.00027 0.00027 -0.00993 D2 -2.68227 0.00000 0.00000 0.00062 0.00062 -2.68165 D3 1.93853 -0.00001 0.00000 0.00070 0.00070 1.93923 D4 2.34524 0.00000 0.00000 0.00102 0.00102 2.34627 D5 3.12850 0.00000 0.00000 0.00025 0.00025 3.12875 D6 0.45642 0.00000 0.00000 0.00061 0.00061 0.45703 D7 -1.20596 0.00000 0.00000 0.00068 0.00068 -1.20528 D8 -0.79925 0.00000 0.00000 0.00101 0.00101 -0.79824 D9 -1.55870 0.00000 0.00000 -0.00213 -0.00213 -1.56082 D10 2.05241 0.00000 0.00000 -0.00177 -0.00177 2.05064 D11 0.39003 -0.00001 0.00000 -0.00169 -0.00169 0.38834 D12 0.79675 0.00000 0.00000 -0.00137 -0.00137 0.79538 D13 0.01607 0.00000 0.00000 0.00008 0.00008 0.01615 D14 -3.12324 0.00000 0.00000 0.00009 0.00009 -3.12315 D15 1.61832 0.00000 0.00000 0.00086 0.00085 1.61918 D16 0.06703 0.00000 0.00000 0.00288 0.00288 0.06991 D17 -1.83524 0.00001 0.00000 0.00277 0.00277 -1.83247 D18 2.42085 0.00001 0.00000 0.00281 0.00281 2.42366 D19 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D20 -2.63687 0.00000 0.00000 -0.00087 -0.00087 -2.63774 D21 1.85458 0.00000 0.00000 -0.00142 -0.00142 1.85317 D22 1.84974 -0.00001 0.00000 -0.00270 -0.00270 1.84703 D23 2.63891 0.00000 0.00000 -0.00088 -0.00088 2.63803 D24 0.00156 0.00000 0.00000 -0.00127 -0.00127 0.00030 D25 -1.79017 0.00000 0.00000 -0.00181 -0.00181 -1.79198 D26 -1.79502 -0.00001 0.00000 -0.00310 -0.00310 -1.79812 D27 -1.85169 0.00001 0.00000 -0.00137 -0.00137 -1.85306 D28 1.79415 0.00000 0.00000 -0.00176 -0.00176 1.79239 D29 0.00241 0.00001 0.00000 -0.00230 -0.00230 0.00011 D30 -0.00244 0.00000 0.00000 -0.00359 -0.00359 -0.00603 D31 -1.84431 0.00000 0.00000 -0.00260 -0.00260 -1.84691 D32 1.80153 0.00000 0.00000 -0.00299 -0.00299 1.79854 D33 0.00980 0.00001 0.00000 -0.00353 -0.00354 0.00626 D34 0.00495 -0.00001 0.00000 -0.00482 -0.00482 0.00012 D35 -2.98103 0.00002 0.00000 0.00190 0.00190 -2.97913 D36 -0.87321 0.00000 0.00000 0.00184 0.00184 -0.87138 D37 -1.03831 0.00003 0.00000 0.00214 0.00214 -1.03617 D38 1.06950 0.00000 0.00000 0.00208 0.00208 1.07158 D39 0.00939 0.00000 0.00000 0.00055 0.00055 0.00994 D40 -3.12929 0.00000 0.00000 0.00052 0.00052 -3.12877 D41 1.56316 -0.00001 0.00000 -0.00209 -0.00209 1.56107 D42 2.68046 0.00000 0.00000 0.00092 0.00092 2.68138 D43 -0.45822 0.00000 0.00000 0.00089 0.00089 -0.45733 D44 -2.04895 0.00000 0.00000 -0.00172 -0.00172 -2.05068 D45 -1.94028 0.00000 0.00000 0.00099 0.00099 -1.93929 D46 1.20423 0.00000 0.00000 0.00096 0.00096 1.20519 D47 -0.38651 0.00000 0.00000 -0.00165 -0.00165 -0.38816 D48 -2.34767 0.00000 0.00000 0.00127 0.00127 -2.34640 D49 0.79683 0.00000 0.00000 0.00124 0.00124 0.79808 D50 -0.79390 0.00000 0.00000 -0.00137 -0.00137 -0.79527 D51 1.03391 0.00003 0.00000 0.00216 0.00216 1.03607 D52 -1.07372 0.00001 0.00000 0.00204 0.00203 -1.07168 D53 2.97718 0.00002 0.00000 0.00186 0.00186 2.97904 D54 0.86955 0.00000 0.00000 0.00174 0.00174 0.87129 D55 -0.01577 0.00000 0.00000 -0.00038 -0.00038 -0.01615 D56 3.12352 0.00000 0.00000 -0.00036 -0.00036 3.12316 D57 -1.61961 0.00000 0.00000 0.00038 0.00038 -1.61924 D58 -0.07293 0.00000 0.00000 0.00266 0.00266 -0.07027 D59 1.82956 0.00000 0.00000 0.00257 0.00257 1.83213 D60 -2.42662 0.00000 0.00000 0.00263 0.00263 -2.42399 D61 1.19649 0.00000 0.00000 -0.00017 -0.00017 1.19632 D62 -1.77586 0.00000 0.00000 -0.00034 -0.00034 -1.77619 D63 1.63243 0.00001 0.00000 0.00022 0.00022 1.63265 D64 -1.33992 0.00000 0.00000 0.00006 0.00006 -1.33987 D65 2.94899 -0.00001 0.00000 0.00005 0.00005 2.94904 D66 -0.02336 -0.00001 0.00000 -0.00011 -0.00011 -0.02347 D67 -0.59969 0.00000 0.00000 0.00010 0.00010 -0.59959 D68 2.71115 0.00000 0.00000 -0.00006 -0.00006 2.71108 D69 3.02423 0.00000 0.00000 0.00036 0.00036 3.02459 D70 1.01103 0.00000 0.00000 0.00044 0.00043 1.01146 D71 -1.15232 0.00000 0.00000 0.00035 0.00035 -1.15197 D72 2.93529 0.00000 0.00000 -0.00068 -0.00068 2.93461 D73 0.92209 0.00000 0.00000 -0.00061 -0.00061 0.92148 D74 -1.24125 0.00000 0.00000 -0.00069 -0.00069 -1.24195 D75 -1.53354 -0.00002 0.00000 0.00046 0.00046 -1.53308 D76 2.73644 -0.00002 0.00000 0.00053 0.00053 2.73697 D77 0.57310 -0.00002 0.00000 0.00045 0.00045 0.57355 D78 1.21916 0.00000 0.00000 0.00047 0.00047 1.21963 D79 -0.79404 0.00000 0.00000 0.00054 0.00054 -0.79350 D80 -2.95739 -0.00001 0.00000 0.00046 0.00046 -2.95692 D81 0.00033 0.00000 0.00000 -0.00035 -0.00035 -0.00002 D82 -2.97290 0.00000 0.00000 -0.00028 -0.00027 -2.97317 D83 2.97333 0.00001 0.00000 -0.00019 -0.00019 2.97314 D84 0.00010 0.00000 0.00000 -0.00011 -0.00011 -0.00001 D85 -1.19625 0.00000 0.00000 -0.00018 -0.00018 -1.19643 D86 -1.63296 0.00000 0.00000 0.00015 0.00015 -1.63280 D87 -2.94917 -0.00001 0.00000 0.00004 0.00004 -2.94913 D88 0.59983 -0.00001 0.00000 -0.00001 -0.00001 0.59981 D89 1.77632 0.00000 0.00000 -0.00027 -0.00027 1.77606 D90 1.33962 0.00000 0.00000 0.00007 0.00007 1.33969 D91 0.02341 0.00000 0.00000 -0.00004 -0.00004 0.02336 D92 -2.71078 0.00000 0.00000 -0.00010 -0.00010 -2.71088 D93 1.15126 0.00000 0.00000 0.00039 0.00039 1.15165 D94 -3.02530 0.00000 0.00000 0.00031 0.00031 -3.02500 D95 -1.01217 0.00000 0.00000 0.00032 0.00032 -1.01184 D96 1.24231 0.00000 0.00000 -0.00059 -0.00059 1.24172 D97 -2.93426 0.00000 0.00000 -0.00067 -0.00067 -2.93493 D98 -0.92112 0.00000 0.00000 -0.00066 -0.00066 -0.92178 D99 -0.57475 -0.00001 0.00000 0.00056 0.00056 -0.57419 D100 1.53187 -0.00001 0.00000 0.00047 0.00047 1.53235 D101 -2.73818 -0.00001 0.00000 0.00049 0.00049 -2.73769 D102 2.95611 -0.00001 0.00000 0.00043 0.00043 2.95654 D103 -1.22045 -0.00001 0.00000 0.00035 0.00035 -1.22011 D104 0.79268 -0.00001 0.00000 0.00036 0.00036 0.79305 D105 -0.73872 0.00000 0.00000 -0.00194 -0.00194 -0.74066 D106 -2.76317 -0.00001 0.00000 -0.00195 -0.00195 -2.76511 D107 1.45960 -0.00001 0.00000 -0.00202 -0.00202 1.45758 D108 0.00119 -0.00001 0.00000 -0.00082 -0.00082 0.00037 D109 -2.08721 -0.00001 0.00000 -0.00072 -0.00072 -2.08792 D110 2.16668 0.00000 0.00000 -0.00069 -0.00069 2.16599 D111 2.08959 -0.00001 0.00000 -0.00078 -0.00078 2.08881 D112 0.00119 0.00000 0.00000 -0.00068 -0.00068 0.00051 D113 -2.02811 0.00000 0.00000 -0.00065 -0.00065 -2.02876 D114 -2.16438 0.00000 0.00000 -0.00073 -0.00073 -2.16511 D115 2.03040 0.00000 0.00000 -0.00063 -0.00063 2.02978 D116 0.00110 0.00000 0.00000 -0.00060 -0.00060 0.00050 D117 0.74262 0.00000 0.00000 -0.00177 -0.00177 0.74085 D118 -1.45558 -0.00001 0.00000 -0.00191 -0.00191 -1.45749 D119 2.76707 0.00000 0.00000 -0.00183 -0.00183 2.76524 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005948 0.001800 NO RMS Displacement 0.001214 0.001200 NO Predicted change in Energy=-2.424665D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396231 1.141197 -0.284317 2 6 0 0.243120 0.703243 -1.116931 3 6 0 0.244807 -0.706886 -1.113865 4 6 0 1.398977 -1.138421 -0.279349 5 1 0 -0.135450 1.342965 -1.917648 6 1 0 -0.132010 -1.350948 -1.911943 7 8 0 2.062025 0.003266 0.214578 8 8 0 1.863835 2.221423 0.038426 9 8 0 1.869154 -2.216109 0.048104 10 6 0 -1.389910 1.354517 0.155869 11 6 0 -2.344218 0.694565 -0.617509 12 6 0 -2.342493 -0.702197 -0.614640 13 6 0 -1.386562 -1.356490 0.161396 14 1 0 -1.235044 2.440313 0.046284 15 1 0 -2.970873 1.248609 -1.331096 16 1 0 -2.967774 -1.260727 -1.325931 17 1 0 -1.228968 -2.442348 0.056414 18 6 0 -0.952642 0.763270 1.451481 19 1 0 -1.660706 1.133754 2.244974 20 1 0 0.064930 1.149861 1.731679 21 6 0 -0.951033 -0.758810 1.454680 22 1 0 -1.658734 -1.127416 2.249378 23 1 0 0.067214 -1.142048 1.737007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488191 0.000000 3 C 2.330094 1.410133 0.000000 4 C 2.279626 2.330081 1.488204 0.000000 5 H 2.248227 1.092569 2.234401 3.346008 0.000000 6 H 3.345964 2.234383 1.092582 2.248211 2.693922 7 O 1.409633 2.360360 2.360372 1.409626 3.342166 8 O 1.220535 2.503286 3.538930 3.406704 2.931733 9 O 3.406709 3.538914 2.503284 1.220534 4.533170 10 C 2.828754 2.170476 2.921285 3.765906 2.423484 11 C 3.781726 2.635112 2.985546 4.181591 2.643755 12 C 4.181539 2.985456 2.635026 3.781707 3.278956 13 C 3.765771 2.921041 2.170170 2.828610 3.629705 14 H 2.953067 2.560361 3.666165 4.455496 2.504058 15 H 4.492091 3.266962 3.769847 5.089173 2.896993 16 H 5.089080 3.769708 3.266862 4.492083 3.892480 17 H 4.455285 3.665859 2.559960 2.952805 4.406960 18 C 2.945000 2.833759 3.190022 3.484583 3.514951 19 H 3.967648 3.887454 4.277935 4.571285 4.438197 20 H 2.415921 2.888910 3.402497 3.325680 3.659922 21 C 3.484793 3.190107 2.833752 2.945082 4.056505 22 H 4.571545 4.277896 3.887379 3.967893 5.078118 23 H 3.326446 3.403087 2.889355 2.416463 4.424123 6 7 8 9 10 6 H 0.000000 7 O 3.342122 0.000000 8 O 4.533120 2.233949 0.000000 9 O 2.931714 2.233952 4.437546 0.000000 10 C 3.630111 3.707449 3.369299 4.835544 0.000000 11 C 3.279260 4.537096 4.524297 5.164065 1.394401 12 C 2.643881 4.537076 5.164034 4.524282 2.393986 13 C 2.423359 3.707360 4.835459 3.369194 2.711015 14 H 4.407380 4.103435 3.106610 5.596277 1.102246 15 H 3.892843 5.410180 5.118239 6.110019 2.172954 16 H 2.897086 5.410150 6.109934 5.118261 3.394833 17 H 2.503777 4.103252 5.596116 3.106383 3.801576 18 C 4.056597 3.346006 3.472100 4.336900 1.489761 19 H 5.078446 4.388535 4.298171 5.339263 2.118119 20 H 4.423665 2.757655 2.692844 4.173656 2.154443 21 C 3.515050 3.346212 4.337171 3.472122 2.519062 22 H 4.438180 4.388953 5.339619 4.298471 3.258073 23 H 3.660350 2.758406 4.174441 2.693137 3.294851 11 12 13 14 15 11 C 0.000000 12 C 1.396765 0.000000 13 C 2.393872 1.394323 0.000000 14 H 2.172217 3.396856 3.801569 0.000000 15 H 1.099485 2.171132 3.394719 2.516036 0.000000 16 H 2.171140 1.099485 2.172912 4.310804 2.509344 17 H 3.396789 2.172183 1.102245 4.882676 4.310752 18 C 2.494379 2.889314 2.519124 2.206084 3.471534 19 H 2.975548 3.465969 3.258491 2.592784 3.810251 20 H 3.395582 3.838101 3.294604 2.489128 4.313519 21 C 2.889158 2.494284 1.489795 3.506941 3.983721 22 H 3.465335 2.975053 2.118070 4.214479 4.492995 23 H 3.838216 3.395645 2.154530 4.169860 4.935430 16 17 18 19 20 16 H 0.000000 17 H 2.516059 0.000000 18 C 3.983885 3.506929 0.000000 19 H 4.493699 4.214819 1.126163 0.000000 20 H 4.935303 4.169490 1.124018 1.800431 0.000000 21 C 3.471450 2.206059 1.522084 2.170253 2.179893 22 H 3.809750 2.592843 2.170230 2.261175 2.902589 23 H 4.313563 2.489028 2.179878 2.902243 2.291916 21 22 23 21 C 0.000000 22 H 1.126169 0.000000 23 H 1.124014 1.800455 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425095 1.139809 -0.238486 2 6 0 0.292041 0.705038 -1.099810 3 6 0 0.292022 -0.705095 -1.099771 4 6 0 1.425083 -1.139816 -0.238412 5 1 0 -0.066229 1.346935 -1.908091 6 1 0 -0.066045 -1.346987 -1.908164 7 8 0 2.077259 0.000006 0.273954 8 8 0 1.885972 2.218774 0.097867 9 8 0 1.885921 -2.218772 0.098018 10 6 0 -1.370666 1.355553 0.134369 11 6 0 -2.306672 0.698417 -0.663390 12 6 0 -2.306632 -0.698348 -0.663519 13 6 0 -1.370590 -1.355462 0.134079 14 1 0 -1.211928 2.441394 0.030940 15 1 0 -2.915169 1.254749 -1.390779 16 1 0 -2.915099 -1.254594 -1.390999 17 1 0 -1.211749 -2.441282 0.030593 18 6 0 -0.965680 0.760998 1.438930 19 1 0 -1.692378 1.130633 2.215797 20 1 0 0.045233 1.145755 1.744598 21 6 0 -0.965910 -0.761087 1.438856 22 1 0 -1.693130 -1.130542 2.215328 23 1 0 0.044736 -1.146161 1.744993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200992 0.8808651 0.6754134 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5611032095 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198383110E-01 A.U. after 19 cycles Convg = 0.3368D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004693 0.000001310 -0.000007362 2 6 -0.000006478 0.000003286 0.000016547 3 6 0.000001287 0.000007325 0.000002548 4 6 -0.000005868 -0.000002099 0.000002869 5 1 0.000001743 0.000001054 -0.000005426 6 1 -0.000000518 0.000000688 -0.000001168 7 8 -0.000001362 -0.000001347 -0.000002762 8 8 0.000000423 0.000002527 -0.000000161 9 8 0.000001850 -0.000003247 0.000000003 10 6 -0.000003540 -0.000028959 -0.000024274 11 6 0.000004452 0.000000729 0.000009241 12 6 -0.000047608 0.000059090 -0.000041297 13 6 0.000066766 -0.000027629 0.000059634 14 1 0.000004093 -0.000001239 0.000001076 15 1 -0.000000507 0.000000994 -0.000000854 16 1 -0.000001728 0.000000305 -0.000003377 17 1 0.000000021 -0.000005529 0.000001055 18 6 -0.000001583 -0.000000758 -0.000004977 19 1 -0.000002255 -0.000001053 -0.000000808 20 1 -0.000000040 -0.000001198 0.000005499 21 6 -0.000007715 -0.000003679 -0.000001936 22 1 0.000002651 -0.000000510 0.000001656 23 1 0.000000607 -0.000000062 -0.000005727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066766 RMS 0.000016428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073766 RMS 0.000006035 Search for a saddle point. Step number 20 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 5 6 7 8 9 10 12 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03830 0.00047 0.00224 0.00485 0.00550 Eigenvalues --- 0.00733 0.00941 0.00978 0.01258 0.01281 Eigenvalues --- 0.01340 0.01556 0.01714 0.01797 0.01859 Eigenvalues --- 0.02092 0.02287 0.02373 0.02462 0.02796 Eigenvalues --- 0.02973 0.03153 0.03552 0.03714 0.03795 Eigenvalues --- 0.04847 0.05209 0.05267 0.05806 0.05978 Eigenvalues --- 0.06362 0.07589 0.08170 0.09953 0.10485 Eigenvalues --- 0.10691 0.11421 0.11789 0.14890 0.19039 Eigenvalues --- 0.23645 0.25267 0.25669 0.26994 0.27855 Eigenvalues --- 0.28042 0.28856 0.28941 0.31122 0.31545 Eigenvalues --- 0.33087 0.34847 0.34981 0.36459 0.36705 Eigenvalues --- 0.38037 0.38852 0.44630 0.49096 0.55967 Eigenvalues --- 0.67421 1.17445 1.18320 Eigenvectors required to have negative eigenvalues: R7 R11 R8 R12 R16 1 0.41329 0.38962 0.24813 0.22232 0.18116 R17 D23 D20 D10 D68 1 0.17237 0.15737 -0.15153 -0.14348 0.13437 RFO step: Lambda0=4.557970577D-09 Lambda=-5.10222343D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039614 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81227 -0.00001 0.00000 -0.00001 -0.00001 2.81226 R2 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 4.56543 0.00000 0.00000 0.00128 0.00128 4.56671 R5 2.66476 0.00000 0.00000 -0.00001 -0.00001 2.66476 R6 2.06466 0.00001 0.00000 0.00002 0.00002 2.06468 R7 4.10160 0.00000 0.00000 -0.00005 -0.00005 4.10155 R8 4.83838 0.00000 0.00000 -0.00029 -0.00029 4.83809 R9 2.81230 0.00000 0.00000 -0.00002 -0.00002 2.81227 R10 2.06468 0.00000 0.00000 -0.00002 -0.00002 2.06467 R11 4.10103 0.00000 0.00000 0.00029 0.00029 4.10131 R12 4.83762 0.00000 0.00000 0.00040 0.00040 4.83802 R13 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R14 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R15 4.56645 0.00000 0.00000 -0.00098 -0.00098 4.56547 R16 4.57972 0.00000 0.00000 -0.00016 -0.00016 4.57956 R17 4.57948 0.00000 0.00000 0.00034 0.00034 4.57982 R18 2.63504 -0.00002 0.00000 -0.00008 -0.00008 2.63496 R19 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R20 2.81524 0.00000 0.00000 0.00001 0.00001 2.81525 R21 2.63950 -0.00002 0.00000 -0.00002 -0.00002 2.63948 R22 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R23 2.63489 0.00007 0.00000 0.00023 0.00023 2.63512 R24 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R25 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R26 2.81530 -0.00001 0.00000 -0.00008 -0.00008 2.81523 R27 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R28 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12408 R29 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87631 R30 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R31 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 A1 1.90331 0.00000 0.00000 0.00000 0.00000 1.90331 A2 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A3 1.61175 0.00000 0.00000 0.00003 0.00003 1.61178 A4 2.02630 0.00000 0.00000 0.00000 0.00000 2.02630 A5 1.53863 0.00000 0.00000 0.00067 0.00067 1.53930 A6 1.55808 0.00000 0.00000 -0.00051 -0.00051 1.55757 A7 1.86726 0.00000 0.00000 -0.00001 -0.00001 1.86725 A8 2.10157 0.00000 0.00000 -0.00003 -0.00003 2.10154 A9 1.73816 0.00000 0.00000 0.00013 0.00013 1.73830 A10 1.56429 0.00000 0.00000 0.00022 0.00022 1.56451 A11 2.19880 0.00000 0.00000 -0.00002 -0.00002 2.19878 A12 1.87516 0.00000 0.00000 0.00006 0.00006 1.87522 A13 2.31604 0.00000 0.00000 0.00010 0.00010 2.31613 A14 1.30329 0.00000 0.00000 -0.00019 -0.00019 1.30310 A15 1.86724 0.00000 0.00000 0.00003 0.00003 1.86726 A16 2.19874 0.00000 0.00000 0.00002 0.00002 2.19876 A17 1.87519 0.00000 0.00000 -0.00009 -0.00009 1.87510 A18 2.31615 0.00000 0.00000 -0.00013 -0.00013 2.31601 A19 2.10150 0.00000 0.00000 0.00005 0.00005 2.10156 A20 1.73826 0.00000 0.00000 -0.00018 -0.00018 1.73808 A21 1.56435 0.00000 0.00000 -0.00027 -0.00027 1.56408 A22 1.30336 0.00000 0.00000 0.00020 0.00020 1.30356 A23 1.90332 0.00000 0.00000 -0.00002 -0.00002 1.90329 A24 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A25 1.61173 0.00000 0.00000 -0.00001 -0.00001 1.61172 A26 2.02632 0.00000 0.00000 0.00000 0.00000 2.02632 A27 1.53886 0.00000 0.00000 -0.00073 -0.00073 1.53813 A28 1.55791 0.00000 0.00000 0.00061 0.00061 1.55852 A29 1.88350 0.00000 0.00000 0.00001 0.00001 1.88351 A30 1.61848 0.00001 0.00000 0.00011 0.00011 1.61859 A31 1.74170 0.00000 0.00000 0.00013 0.00013 1.74183 A32 1.44795 0.00000 0.00000 0.00024 0.00024 1.44819 A33 1.41710 0.00000 0.00000 -0.00025 -0.00025 1.41685 A34 2.20219 0.00000 0.00000 0.00013 0.00013 2.20231 A35 2.10277 0.00000 0.00000 0.00004 0.00004 2.10282 A36 2.08908 0.00001 0.00000 -0.00004 -0.00004 2.08904 A37 2.02214 -0.00001 0.00000 -0.00004 -0.00004 2.02210 A38 2.06156 0.00000 0.00000 -0.00006 -0.00006 2.06150 A39 2.10777 0.00000 0.00000 0.00003 0.00003 2.10780 A40 2.10128 0.00000 0.00000 0.00003 0.00003 2.10131 A41 2.06150 -0.00001 0.00000 0.00001 0.00001 2.06151 A42 2.10129 0.00000 0.00000 0.00002 0.00002 2.10131 A43 2.10782 0.00001 0.00000 -0.00004 -0.00004 2.10778 A44 1.61867 -0.00001 0.00000 -0.00015 -0.00015 1.61851 A45 1.74190 0.00000 0.00000 -0.00006 -0.00006 1.74185 A46 1.44816 0.00000 0.00000 -0.00030 -0.00030 1.44785 A47 1.41694 0.00000 0.00000 0.00023 0.00023 1.41717 A48 2.20241 0.00000 0.00000 -0.00006 -0.00006 2.20235 A49 2.10283 0.00000 0.00000 -0.00005 -0.00005 2.10279 A50 2.08900 0.00000 0.00000 0.00010 0.00010 2.08910 A51 2.02206 0.00000 0.00000 0.00000 0.00000 2.02206 A52 1.87304 0.00000 0.00000 -0.00008 -0.00008 1.87296 A53 1.92412 0.00000 0.00000 0.00007 0.00007 1.92418 A54 1.98123 0.00000 0.00000 0.00001 0.00001 1.98124 A55 1.85501 0.00000 0.00000 0.00003 0.00003 1.85505 A56 1.90515 0.00000 0.00000 -0.00002 -0.00002 1.90513 A57 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92032 A58 1.86462 0.00000 0.00000 -0.00056 -0.00056 1.86406 A59 1.98127 0.00000 0.00000 -0.00002 -0.00002 1.98126 A60 1.87293 0.00000 0.00000 0.00009 0.00009 1.87302 A61 1.92420 0.00000 0.00000 -0.00003 -0.00003 1.92417 A62 1.90512 0.00000 0.00000 0.00004 0.00004 1.90516 A63 1.92031 0.00000 0.00000 -0.00005 -0.00005 1.92026 A64 1.85505 0.00000 0.00000 -0.00003 -0.00003 1.85502 A65 1.86415 0.00000 0.00000 0.00054 0.00054 1.86469 D1 -0.00993 0.00000 0.00000 0.00013 0.00013 -0.00980 D2 -2.68165 0.00000 0.00000 0.00024 0.00024 -2.68141 D3 1.93923 0.00000 0.00000 0.00025 0.00024 1.93947 D4 2.34627 0.00000 0.00000 0.00033 0.00033 2.34659 D5 3.12875 0.00000 0.00000 0.00010 0.00010 3.12885 D6 0.45703 0.00000 0.00000 0.00021 0.00021 0.45723 D7 -1.20528 0.00000 0.00000 0.00021 0.00021 -1.20506 D8 -0.79824 0.00000 0.00000 0.00029 0.00029 -0.79795 D9 -1.56082 0.00000 0.00000 -0.00059 -0.00059 -1.56142 D10 2.05064 0.00000 0.00000 -0.00048 -0.00048 2.05016 D11 0.38834 0.00000 0.00000 -0.00048 -0.00048 0.38786 D12 0.79538 0.00000 0.00000 -0.00040 -0.00040 0.79498 D13 0.01615 0.00000 0.00000 -0.00004 -0.00004 0.01611 D14 -3.12315 0.00000 0.00000 -0.00002 -0.00002 -3.12316 D15 1.61918 0.00000 0.00000 0.00022 0.00022 1.61940 D16 0.06991 0.00000 0.00000 0.00084 0.00084 0.07075 D17 -1.83247 0.00000 0.00000 0.00082 0.00082 -1.83165 D18 2.42366 0.00000 0.00000 0.00082 0.00082 2.42448 D19 0.00000 0.00000 0.00000 -0.00016 -0.00016 -0.00016 D20 -2.63774 0.00000 0.00000 -0.00039 -0.00039 -2.63812 D21 1.85317 0.00000 0.00000 -0.00039 -0.00039 1.85278 D22 1.84703 0.00000 0.00000 -0.00062 -0.00062 1.84642 D23 2.63803 0.00000 0.00000 -0.00028 -0.00028 2.63775 D24 0.00030 0.00000 0.00000 -0.00051 -0.00051 -0.00021 D25 -1.79198 0.00000 0.00000 -0.00051 -0.00051 -1.79250 D26 -1.79812 0.00000 0.00000 -0.00074 -0.00074 -1.79886 D27 -1.85306 0.00000 0.00000 -0.00033 -0.00033 -1.85339 D28 1.79239 0.00000 0.00000 -0.00056 -0.00056 1.79183 D29 0.00011 -0.00001 0.00000 -0.00056 -0.00056 -0.00045 D30 -0.00603 0.00000 0.00000 -0.00078 -0.00078 -0.00681 D31 -1.84691 0.00000 0.00000 -0.00052 -0.00052 -1.84743 D32 1.79854 0.00000 0.00000 -0.00075 -0.00075 1.79779 D33 0.00626 0.00000 0.00000 -0.00075 -0.00075 0.00551 D34 0.00012 0.00000 0.00000 -0.00098 -0.00098 -0.00085 D35 -2.97913 -0.00001 0.00000 0.00032 0.00032 -2.97880 D36 -0.87138 0.00000 0.00000 0.00033 0.00033 -0.87105 D37 -1.03617 -0.00001 0.00000 0.00038 0.00038 -1.03579 D38 1.07158 0.00000 0.00000 0.00038 0.00038 1.07196 D39 0.00994 0.00000 0.00000 0.00014 0.00014 0.01008 D40 -3.12877 0.00000 0.00000 0.00021 0.00021 -3.12856 D41 1.56107 0.00000 0.00000 -0.00064 -0.00064 1.56043 D42 2.68138 0.00000 0.00000 0.00034 0.00034 2.68172 D43 -0.45733 0.00000 0.00000 0.00041 0.00041 -0.45691 D44 -2.05068 0.00000 0.00000 -0.00044 -0.00044 -2.05111 D45 -1.93929 0.00000 0.00000 0.00030 0.00030 -1.93899 D46 1.20519 0.00000 0.00000 0.00037 0.00037 1.20556 D47 -0.38816 0.00000 0.00000 -0.00048 -0.00048 -0.38863 D48 -2.34640 0.00000 0.00000 0.00040 0.00040 -2.34601 D49 0.79808 0.00000 0.00000 0.00047 0.00047 0.79854 D50 -0.79527 0.00000 0.00000 -0.00038 -0.00038 -0.79565 D51 1.03607 -0.00001 0.00000 0.00045 0.00045 1.03652 D52 -1.07168 0.00000 0.00000 0.00040 0.00040 -1.07128 D53 2.97904 0.00000 0.00000 0.00038 0.00038 2.97942 D54 0.87129 0.00000 0.00000 0.00033 0.00033 0.87162 D55 -0.01615 0.00000 0.00000 -0.00006 -0.00006 -0.01621 D56 3.12316 0.00000 0.00000 -0.00011 -0.00011 3.12305 D57 -1.61924 0.00000 0.00000 0.00020 0.00020 -1.61904 D58 -0.07027 0.00000 0.00000 0.00094 0.00094 -0.06933 D59 1.83213 0.00000 0.00000 0.00089 0.00089 1.83302 D60 -2.42399 0.00000 0.00000 0.00089 0.00089 -2.42310 D61 1.19632 0.00000 0.00000 0.00008 0.00008 1.19639 D62 -1.77619 0.00000 0.00000 0.00007 0.00007 -1.77612 D63 1.63265 0.00000 0.00000 0.00015 0.00015 1.63279 D64 -1.33987 0.00000 0.00000 0.00014 0.00014 -1.33972 D65 2.94904 0.00000 0.00000 -0.00001 -0.00001 2.94903 D66 -0.02347 0.00000 0.00000 -0.00001 -0.00001 -0.02348 D67 -0.59959 0.00000 0.00000 -0.00014 -0.00014 -0.59973 D68 2.71108 0.00000 0.00000 -0.00014 -0.00014 2.71094 D69 3.02459 0.00000 0.00000 0.00061 0.00061 3.02520 D70 1.01146 0.00000 0.00000 0.00058 0.00058 1.01204 D71 -1.15197 0.00000 0.00000 0.00054 0.00054 -1.15143 D72 2.93461 0.00000 0.00000 0.00041 0.00041 2.93501 D73 0.92148 0.00000 0.00000 0.00037 0.00037 0.92185 D74 -1.24195 0.00000 0.00000 0.00033 0.00033 -1.24162 D75 -1.53308 0.00001 0.00000 0.00081 0.00081 -1.53227 D76 2.73697 0.00001 0.00000 0.00078 0.00078 2.73776 D77 0.57355 0.00001 0.00000 0.00074 0.00074 0.57428 D78 1.21963 0.00000 0.00000 0.00071 0.00071 1.22034 D79 -0.79350 0.00000 0.00000 0.00068 0.00068 -0.79282 D80 -2.95692 0.00000 0.00000 0.00063 0.00063 -2.95629 D81 -0.00002 0.00000 0.00000 -0.00013 -0.00013 -0.00016 D82 -2.97317 0.00000 0.00000 -0.00007 -0.00007 -2.97325 D83 2.97314 0.00000 0.00000 -0.00013 -0.00013 2.97301 D84 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00008 D85 -1.19643 0.00000 0.00000 0.00000 0.00000 -1.19643 D86 -1.63280 0.00000 0.00000 0.00010 0.00010 -1.63270 D87 -2.94913 0.00000 0.00000 0.00001 0.00001 -2.94911 D88 0.59981 0.00000 0.00000 -0.00014 -0.00014 0.59968 D89 1.77606 0.00000 0.00000 -0.00005 -0.00005 1.77601 D90 1.33969 0.00000 0.00000 0.00005 0.00005 1.33974 D91 0.02336 0.00000 0.00000 -0.00004 -0.00004 0.02332 D92 -2.71088 0.00000 0.00000 -0.00019 -0.00019 -2.71107 D93 1.15165 0.00000 0.00000 0.00053 0.00053 1.15219 D94 -3.02500 0.00000 0.00000 0.00064 0.00064 -3.02436 D95 -1.01184 0.00000 0.00000 0.00064 0.00064 -1.01121 D96 1.24172 0.00000 0.00000 0.00031 0.00031 1.24203 D97 -2.93493 0.00000 0.00000 0.00042 0.00042 -2.93452 D98 -0.92178 0.00000 0.00000 0.00042 0.00042 -0.92136 D99 -0.57419 0.00000 0.00000 0.00072 0.00072 -0.57347 D100 1.53235 0.00000 0.00000 0.00082 0.00082 1.53317 D101 -2.73769 0.00000 0.00000 0.00082 0.00082 -2.73686 D102 2.95654 0.00000 0.00000 0.00059 0.00059 2.95713 D103 -1.22011 0.00000 0.00000 0.00069 0.00069 -1.21941 D104 0.79305 0.00000 0.00000 0.00070 0.00070 0.79374 D105 -0.74066 0.00000 0.00000 -0.00062 -0.00062 -0.74128 D106 -2.76511 0.00000 0.00000 -0.00058 -0.00058 -2.76570 D107 1.45758 0.00000 0.00000 -0.00057 -0.00057 1.45701 D108 0.00037 0.00000 0.00000 -0.00091 -0.00091 -0.00054 D109 -2.08792 0.00000 0.00000 -0.00105 -0.00105 -2.08897 D110 2.16599 0.00000 0.00000 -0.00101 -0.00101 2.16498 D111 2.08881 0.00000 0.00000 -0.00102 -0.00102 2.08779 D112 0.00051 0.00000 0.00000 -0.00116 -0.00116 -0.00064 D113 -2.02876 0.00000 0.00000 -0.00112 -0.00112 -2.02988 D114 -2.16511 0.00000 0.00000 -0.00100 -0.00100 -2.16611 D115 2.02978 0.00000 0.00000 -0.00113 -0.00113 2.02864 D116 0.00050 0.00000 0.00000 -0.00109 -0.00109 -0.00059 D117 0.74085 0.00000 0.00000 -0.00072 -0.00072 0.74013 D118 -1.45749 0.00000 0.00000 -0.00064 -0.00064 -1.45813 D119 2.76524 0.00000 0.00000 -0.00064 -0.00064 2.76459 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002016 0.001800 NO RMS Displacement 0.000396 0.001200 YES Predicted change in Energy=-2.323124D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396316 1.140866 -0.283973 2 6 0 0.243232 0.703268 -1.116797 3 6 0 0.244749 -0.706857 -1.114064 4 6 0 1.398905 -1.138767 -0.279743 5 1 0 -0.135099 1.343217 -1.917462 6 1 0 -0.132372 -1.350700 -1.912163 7 8 0 2.062021 0.002724 0.214564 8 8 0 1.863980 2.220955 0.039145 9 8 0 1.869078 -2.216591 0.047269 10 6 0 -1.390002 1.354548 0.155688 11 6 0 -2.344239 0.694543 -0.617656 12 6 0 -2.342514 -0.702205 -0.614526 13 6 0 -1.386477 -1.356427 0.161656 14 1 0 -1.235034 2.440317 0.045981 15 1 0 -2.970820 1.248483 -1.331391 16 1 0 -2.967775 -1.260887 -1.325716 17 1 0 -1.228928 -2.442306 0.056816 18 6 0 -0.953052 0.763515 1.451509 19 1 0 -1.661773 1.133628 2.244597 20 1 0 0.064170 1.150607 1.732274 21 6 0 -0.950684 -0.758559 1.454718 22 1 0 -1.657733 -1.127554 2.249808 23 1 0 0.067927 -1.141236 1.736509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488184 0.000000 3 C 2.330072 1.410128 0.000000 4 C 2.279638 2.330092 1.488191 0.000000 5 H 2.248214 1.092582 2.234398 3.345973 0.000000 6 H 3.346012 2.234384 1.092574 2.248226 2.693924 7 O 1.409634 2.360355 2.360346 1.409632 3.342124 8 O 1.220536 2.503278 3.538910 3.406716 2.931733 9 O 3.406720 3.538926 2.503285 1.220535 4.533115 10 C 2.828875 2.170447 2.921313 3.766194 2.423399 11 C 3.781838 2.635190 2.985498 4.181667 2.643969 12 C 4.181511 2.985585 2.635050 3.781651 3.279341 13 C 3.765501 2.921085 2.170322 2.828527 3.629980 14 H 2.953210 2.560209 3.666084 4.455735 2.503717 15 H 4.492276 3.267023 3.769678 5.089147 2.897199 16 H 5.089100 3.769896 3.266811 4.491867 3.893016 17 H 4.455015 3.665959 2.560169 2.952625 4.407314 18 C 2.945135 2.833888 3.190436 3.485342 3.514978 19 H 3.968076 3.887573 4.278179 4.572070 4.438175 20 H 2.416601 2.889530 3.403589 3.327306 3.660244 21 C 3.484146 3.189838 2.833791 2.945078 4.056383 22 H 4.570886 4.277804 3.887423 3.967593 5.078313 23 H 3.324899 3.402100 2.888895 2.415944 4.423260 6 7 8 9 10 6 H 0.000000 7 O 3.342168 0.000000 8 O 4.533183 2.233952 0.000000 9 O 2.931714 2.233959 4.437557 0.000000 10 C 3.629878 3.707743 3.369369 4.835947 0.000000 11 C 3.278891 4.537216 4.524426 5.164191 1.394359 12 C 2.643698 4.536987 5.163986 4.524251 2.393897 13 C 2.423538 3.707051 4.835095 3.369214 2.710983 14 H 4.407041 4.103761 3.106776 5.596634 1.102246 15 H 3.892279 5.410303 5.118531 6.109996 2.172934 16 H 2.896808 5.409993 6.109986 5.117968 3.394765 17 H 2.504180 4.102852 5.595748 3.106232 3.801554 18 C 4.056811 3.346565 3.471970 4.337896 1.489764 19 H 5.078348 4.389376 4.298515 5.340330 2.118066 20 H 4.424601 2.759074 2.692889 4.175519 2.154491 21 C 3.515132 3.345733 4.336322 3.472438 2.519067 22 H 4.438303 4.388202 5.338728 4.298323 3.258504 23 H 3.660165 2.757059 4.172671 2.693337 3.294463 11 12 13 14 15 11 C 0.000000 12 C 1.396753 0.000000 13 C 2.393974 1.394443 0.000000 14 H 2.172206 3.396797 3.801524 0.000000 15 H 1.099486 2.171140 3.394832 2.516063 0.000000 16 H 2.171141 1.099485 2.172994 4.310784 2.509379 17 H 3.396859 2.172262 1.102246 4.882639 4.310827 18 C 2.494314 2.889195 2.519074 2.206057 3.471472 19 H 2.975071 3.465297 3.258037 2.592962 3.809788 20 H 3.395674 3.838296 3.294911 2.488950 4.313559 21 C 2.889331 2.494421 1.489755 3.506880 3.983914 22 H 3.466075 2.975610 2.118099 4.214882 4.493855 23 H 3.838062 3.395636 2.154475 4.169307 4.935256 16 17 18 19 20 16 H 0.000000 17 H 2.516095 0.000000 18 C 3.983754 3.506931 0.000000 19 H 4.492937 4.214385 1.126169 0.000000 20 H 4.935514 4.169926 1.124015 1.800456 0.000000 21 C 3.471570 2.206026 1.522080 2.170237 2.179882 22 H 3.810296 2.592617 2.170253 2.261192 2.902208 23 H 4.313586 2.489173 2.179839 2.902589 2.291850 21 22 23 21 C 0.000000 22 H 1.126163 0.000000 23 H 1.124018 1.800435 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424698 1.140097 -0.238529 2 6 0 0.291880 0.704882 -1.099923 3 6 0 0.292288 -0.705246 -1.099686 4 6 0 1.425500 -1.139540 -0.238331 5 1 0 -0.066402 1.346549 -1.908399 6 1 0 -0.065793 -1.347375 -1.907873 7 8 0 2.077245 0.000551 0.274000 8 8 0 1.885166 2.219245 0.097802 9 8 0 1.886788 -2.218311 0.098079 10 6 0 -1.371327 1.355176 0.133649 11 6 0 -2.306968 0.697293 -0.663849 12 6 0 -2.306351 -0.699460 -0.663187 13 6 0 -1.369950 -1.355807 0.134831 14 1 0 -1.212937 2.441017 0.029692 15 1 0 -2.915602 1.252990 -1.391610 16 1 0 -2.914548 -1.256388 -1.390369 17 1 0 -1.210700 -2.441621 0.031903 18 6 0 -0.966447 0.761499 1.438646 19 1 0 -1.693966 1.130756 2.214933 20 1 0 0.043934 1.147296 1.744752 21 6 0 -0.965282 -0.760580 1.439177 22 1 0 -1.691724 -1.130434 2.216180 23 1 0 0.045895 -1.144553 1.744961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200848 0.8808436 0.6754061 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5590880620 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198357770E-01 A.U. after 11 cycles Convg = 0.4054D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001863 0.000003084 0.000000194 2 6 -0.000011674 -0.000002400 0.000003482 3 6 -0.000009807 0.000007210 0.000009558 4 6 0.000001855 0.000002359 -0.000001877 5 1 0.000000195 -0.000002689 0.000001228 6 1 0.000000439 -0.000001751 -0.000002925 7 8 -0.000000079 -0.000001134 0.000000424 8 8 -0.000000334 0.000000187 0.000000980 9 8 -0.000001981 0.000000276 0.000001306 10 6 0.000031249 0.000011037 0.000011435 11 6 -0.000013301 -0.000021784 -0.000011638 12 6 0.000040262 -0.000024605 0.000031764 13 6 -0.000035675 0.000027828 -0.000042373 14 1 0.000000029 0.000001949 0.000000587 15 1 -0.000000985 -0.000001070 -0.000001243 16 1 0.000000527 -0.000000699 0.000001418 17 1 0.000000606 -0.000001232 -0.000004158 18 6 -0.000004273 0.000001117 -0.000000434 19 1 0.000002135 0.000000827 0.000000990 20 1 0.000001752 -0.000000320 -0.000004648 21 6 -0.000000372 0.000005751 0.000003562 22 1 -0.000001933 0.000001558 0.000000212 23 1 -0.000000498 -0.000005499 0.000002157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042373 RMS 0.000011863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055069 RMS 0.000004613 Search for a saddle point. Step number 21 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 5 6 7 8 9 10 12 13 14 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03825 0.00037 0.00230 0.00494 0.00543 Eigenvalues --- 0.00733 0.00931 0.00976 0.01258 0.01284 Eigenvalues --- 0.01333 0.01549 0.01715 0.01796 0.01842 Eigenvalues --- 0.02093 0.02283 0.02366 0.02455 0.02795 Eigenvalues --- 0.02966 0.03153 0.03560 0.03712 0.03796 Eigenvalues --- 0.04848 0.05204 0.05259 0.05805 0.05979 Eigenvalues --- 0.06361 0.07582 0.08171 0.09952 0.10486 Eigenvalues --- 0.10694 0.11430 0.11789 0.14890 0.19049 Eigenvalues --- 0.23645 0.25268 0.25677 0.26997 0.27860 Eigenvalues --- 0.28047 0.28860 0.28942 0.31126 0.31547 Eigenvalues --- 0.33089 0.34850 0.34984 0.36489 0.36706 Eigenvalues --- 0.38037 0.38854 0.44950 0.49121 0.55975 Eigenvalues --- 0.67429 1.17445 1.18319 Eigenvectors required to have negative eigenvalues: R7 R11 R8 R12 R16 1 0.41326 0.38920 0.24969 0.22111 0.18199 R17 D23 D20 D10 D68 1 0.17069 0.15832 -0.14989 -0.14080 0.13488 RFO step: Lambda0=1.014295252D-09 Lambda=-3.52601643D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046001 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81226 0.00000 0.00000 0.00000 0.00000 2.81226 R2 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 4.56671 0.00000 0.00000 -0.00064 -0.00064 4.56607 R5 2.66476 -0.00001 0.00000 -0.00002 -0.00002 2.66473 R6 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R7 4.10155 -0.00001 0.00000 -0.00005 -0.00005 4.10150 R8 4.83809 0.00000 0.00000 -0.00001 -0.00001 4.83808 R9 2.81227 0.00000 0.00000 0.00001 0.00001 2.81228 R10 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R11 4.10131 0.00000 0.00000 0.00009 0.00009 4.10140 R12 4.83802 0.00000 0.00000 0.00000 0.00000 4.83802 R13 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R14 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R15 4.56547 0.00000 0.00000 0.00068 0.00068 4.56616 R16 4.57956 0.00000 0.00000 0.00027 0.00027 4.57983 R17 4.57982 0.00000 0.00000 -0.00029 -0.00029 4.57954 R18 2.63496 0.00002 0.00000 0.00002 0.00002 2.63498 R19 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R20 2.81525 -0.00001 0.00000 0.00000 0.00000 2.81525 R21 2.63948 0.00000 0.00000 0.00001 0.00001 2.63949 R22 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R23 2.63512 -0.00006 0.00000 -0.00007 -0.00007 2.63504 R24 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R25 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R26 2.81523 0.00001 0.00000 0.00000 0.00000 2.81523 R27 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R28 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R29 2.87631 0.00000 0.00000 0.00000 0.00000 2.87631 R30 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R31 2.12409 0.00000 0.00000 0.00000 0.00000 2.12408 A1 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90329 A2 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A3 1.61178 0.00000 0.00000 0.00000 0.00000 1.61178 A4 2.02630 0.00000 0.00000 0.00001 0.00001 2.02632 A5 1.53930 0.00000 0.00000 -0.00092 -0.00092 1.53838 A6 1.55757 0.00000 0.00000 0.00069 0.00069 1.55826 A7 1.86725 0.00000 0.00000 0.00002 0.00002 1.86727 A8 2.10154 0.00000 0.00000 0.00003 0.00003 2.10157 A9 1.73830 0.00000 0.00000 -0.00024 -0.00024 1.73805 A10 1.56451 0.00000 0.00000 -0.00044 -0.00044 1.56407 A11 2.19878 0.00000 0.00000 0.00001 0.00001 2.19879 A12 1.87522 0.00000 0.00000 -0.00008 -0.00008 1.87514 A13 2.31613 0.00000 0.00000 -0.00008 -0.00008 2.31605 A14 1.30310 0.00000 0.00000 0.00037 0.00037 1.30347 A15 1.86726 0.00000 0.00000 -0.00002 -0.00002 1.86725 A16 2.19876 0.00000 0.00000 0.00000 0.00000 2.19877 A17 1.87510 0.00000 0.00000 0.00008 0.00008 1.87518 A18 2.31601 0.00000 0.00000 0.00009 0.00009 2.31610 A19 2.10156 0.00000 0.00000 -0.00002 -0.00002 2.10154 A20 1.73808 0.00000 0.00000 0.00021 0.00021 1.73829 A21 1.56408 0.00000 0.00000 0.00040 0.00040 1.56448 A22 1.30356 0.00000 0.00000 -0.00039 -0.00039 1.30318 A23 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A24 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A25 1.61172 0.00000 0.00000 0.00003 0.00003 1.61175 A26 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A27 1.53813 0.00000 0.00000 0.00091 0.00091 1.53904 A28 1.55852 0.00000 0.00000 -0.00072 -0.00072 1.55779 A29 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A30 1.61859 -0.00001 0.00000 -0.00011 -0.00011 1.61847 A31 1.74183 0.00000 0.00000 0.00004 0.00004 1.74187 A32 1.44819 0.00000 0.00000 -0.00035 -0.00035 1.44784 A33 1.41685 0.00000 0.00000 0.00024 0.00024 1.41709 A34 2.20231 0.00000 0.00000 0.00006 0.00006 2.20237 A35 2.10282 0.00000 0.00000 0.00000 0.00000 2.10282 A36 2.08904 -0.00001 0.00000 0.00005 0.00005 2.08909 A37 2.02210 0.00000 0.00000 -0.00003 -0.00003 2.02207 A38 2.06150 0.00000 0.00000 0.00001 0.00001 2.06152 A39 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10779 A40 2.10131 0.00000 0.00000 -0.00001 -0.00001 2.10130 A41 2.06151 0.00001 0.00000 -0.00001 -0.00001 2.06150 A42 2.10131 0.00000 0.00000 -0.00001 -0.00001 2.10130 A43 2.10778 -0.00001 0.00000 0.00002 0.00002 2.10780 A44 1.61851 0.00000 0.00000 0.00008 0.00008 1.61859 A45 1.74185 0.00000 0.00000 -0.00002 -0.00002 1.74183 A46 1.44785 0.00000 0.00000 0.00031 0.00031 1.44817 A47 1.41717 0.00000 0.00000 -0.00026 -0.00026 1.41690 A48 2.20235 0.00000 0.00000 -0.00004 -0.00004 2.20231 A49 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A50 2.08910 0.00000 0.00000 -0.00005 -0.00005 2.08905 A51 2.02206 0.00000 0.00000 0.00003 0.00003 2.02209 A52 1.87296 0.00000 0.00000 0.00004 0.00004 1.87300 A53 1.92418 0.00000 0.00000 -0.00002 -0.00002 1.92417 A54 1.98124 0.00000 0.00000 0.00002 0.00002 1.98126 A55 1.85505 0.00000 0.00000 -0.00001 -0.00001 1.85503 A56 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A57 1.92032 0.00000 0.00000 -0.00003 -0.00003 1.92028 A58 1.86406 0.00000 0.00000 0.00037 0.00037 1.86443 A59 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98124 A60 1.87302 0.00000 0.00000 -0.00003 -0.00003 1.87299 A61 1.92417 0.00000 0.00000 0.00000 0.00000 1.92417 A62 1.90516 0.00000 0.00000 -0.00002 -0.00002 1.90514 A63 1.92026 0.00000 0.00000 0.00006 0.00006 1.92031 A64 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A65 1.86469 0.00000 0.00000 -0.00038 -0.00038 1.86430 D1 -0.00980 0.00000 0.00000 -0.00018 -0.00018 -0.00998 D2 -2.68141 0.00000 0.00000 -0.00030 -0.00030 -2.68171 D3 1.93947 0.00000 0.00000 -0.00036 -0.00036 1.93911 D4 2.34659 0.00000 0.00000 -0.00045 -0.00045 2.34614 D5 3.12885 0.00000 0.00000 -0.00018 -0.00018 3.12867 D6 0.45723 0.00000 0.00000 -0.00029 -0.00029 0.45694 D7 -1.20506 0.00000 0.00000 -0.00036 -0.00036 -1.20542 D8 -0.79795 0.00000 0.00000 -0.00045 -0.00045 -0.79840 D9 -1.56142 0.00000 0.00000 0.00079 0.00079 -1.56062 D10 2.05016 0.00000 0.00000 0.00068 0.00068 2.05084 D11 0.38786 0.00000 0.00000 0.00062 0.00062 0.38847 D12 0.79498 0.00000 0.00000 0.00052 0.00052 0.79550 D13 0.01611 0.00000 0.00000 0.00007 0.00007 0.01617 D14 -3.12316 0.00000 0.00000 0.00006 0.00006 -3.12310 D15 1.61940 0.00000 0.00000 -0.00025 -0.00025 1.61915 D16 0.07075 0.00000 0.00000 -0.00110 -0.00110 0.06966 D17 -1.83165 0.00000 0.00000 -0.00105 -0.00105 -1.83270 D18 2.42448 0.00000 0.00000 -0.00107 -0.00107 2.42342 D19 -0.00016 0.00000 0.00000 0.00022 0.00022 0.00005 D20 -2.63812 0.00000 0.00000 0.00029 0.00029 -2.63784 D21 1.85278 0.00000 0.00000 0.00048 0.00048 1.85326 D22 1.84642 0.00000 0.00000 0.00084 0.00084 1.84726 D23 2.63775 0.00000 0.00000 0.00035 0.00035 2.63809 D24 -0.00021 0.00000 0.00000 0.00041 0.00041 0.00020 D25 -1.79250 0.00000 0.00000 0.00061 0.00061 -1.79189 D26 -1.79886 0.00000 0.00000 0.00097 0.00097 -1.79789 D27 -1.85339 0.00000 0.00000 0.00052 0.00052 -1.85288 D28 1.79183 0.00000 0.00000 0.00058 0.00058 1.79242 D29 -0.00045 0.00000 0.00000 0.00078 0.00078 0.00033 D30 -0.00681 0.00000 0.00000 0.00114 0.00114 -0.00567 D31 -1.84743 0.00000 0.00000 0.00089 0.00089 -1.84654 D32 1.79779 0.00000 0.00000 0.00096 0.00096 1.79875 D33 0.00551 0.00000 0.00000 0.00115 0.00115 0.00666 D34 -0.00085 0.00000 0.00000 0.00151 0.00151 0.00066 D35 -2.97880 0.00001 0.00000 -0.00056 -0.00056 -2.97937 D36 -0.87105 0.00000 0.00000 -0.00053 -0.00053 -0.87158 D37 -1.03579 0.00001 0.00000 -0.00066 -0.00066 -1.03645 D38 1.07196 0.00000 0.00000 -0.00063 -0.00063 1.07134 D39 0.01008 0.00000 0.00000 -0.00018 -0.00018 0.00989 D40 -3.12856 0.00000 0.00000 -0.00020 -0.00020 -3.12875 D41 1.56043 0.00000 0.00000 0.00079 0.00079 1.56122 D42 2.68172 0.00000 0.00000 -0.00024 -0.00024 2.68148 D43 -0.45691 0.00000 0.00000 -0.00025 -0.00025 -0.45717 D44 -2.05111 0.00000 0.00000 0.00074 0.00074 -2.05037 D45 -1.93899 0.00000 0.00000 -0.00035 -0.00035 -1.93934 D46 1.20556 0.00000 0.00000 -0.00036 -0.00036 1.20520 D47 -0.38863 0.00000 0.00000 0.00063 0.00063 -0.38801 D48 -2.34601 0.00000 0.00000 -0.00045 -0.00045 -2.34645 D49 0.79854 0.00000 0.00000 -0.00046 -0.00046 0.79809 D50 -0.79565 0.00000 0.00000 0.00053 0.00053 -0.79512 D51 1.03652 0.00000 0.00000 -0.00065 -0.00065 1.03587 D52 -1.07128 0.00000 0.00000 -0.00061 -0.00061 -1.07190 D53 2.97942 0.00000 0.00000 -0.00056 -0.00056 2.97886 D54 0.87162 0.00000 0.00000 -0.00052 -0.00052 0.87110 D55 -0.01621 0.00000 0.00000 0.00007 0.00007 -0.01614 D56 3.12305 0.00000 0.00000 0.00008 0.00008 3.12313 D57 -1.61904 0.00000 0.00000 -0.00028 -0.00028 -1.61931 D58 -0.06933 0.00000 0.00000 -0.00111 -0.00111 -0.07044 D59 1.83302 0.00000 0.00000 -0.00108 -0.00108 1.83194 D60 -2.42310 0.00000 0.00000 -0.00108 -0.00108 -2.42418 D61 1.19639 0.00000 0.00000 0.00004 0.00004 1.19643 D62 -1.77612 0.00000 0.00000 0.00009 0.00009 -1.77604 D63 1.63279 0.00000 0.00000 -0.00008 -0.00008 1.63271 D64 -1.33972 0.00000 0.00000 -0.00003 -0.00003 -1.33976 D65 2.94903 0.00000 0.00000 -0.00001 -0.00001 2.94902 D66 -0.02348 0.00000 0.00000 0.00004 0.00004 -0.02345 D67 -0.59973 0.00000 0.00000 0.00005 0.00005 -0.59968 D68 2.71094 0.00000 0.00000 0.00010 0.00010 2.71104 D69 3.02520 0.00000 0.00000 -0.00049 -0.00049 3.02471 D70 1.01204 0.00000 0.00000 -0.00049 -0.00049 1.01155 D71 -1.15143 0.00000 0.00000 -0.00045 -0.00045 -1.15188 D72 2.93501 0.00000 0.00000 -0.00018 -0.00018 2.93483 D73 0.92185 0.00000 0.00000 -0.00017 -0.00017 0.92168 D74 -1.24162 0.00000 0.00000 -0.00013 -0.00013 -1.24175 D75 -1.53227 0.00000 0.00000 -0.00059 -0.00059 -1.53286 D76 2.73776 0.00000 0.00000 -0.00059 -0.00059 2.73717 D77 0.57428 0.00000 0.00000 -0.00054 -0.00054 0.57374 D78 1.22034 0.00000 0.00000 -0.00053 -0.00053 1.21981 D79 -0.79282 0.00000 0.00000 -0.00052 -0.00052 -0.79334 D80 -2.95629 0.00000 0.00000 -0.00048 -0.00048 -2.95677 D81 -0.00016 0.00000 0.00000 0.00020 0.00020 0.00004 D82 -2.97325 0.00000 0.00000 0.00016 0.00016 -2.97309 D83 2.97301 0.00000 0.00000 0.00015 0.00015 2.97316 D84 -0.00008 0.00000 0.00000 0.00011 0.00011 0.00003 D85 -1.19643 0.00000 0.00000 0.00002 0.00002 -1.19641 D86 -1.63270 0.00000 0.00000 -0.00010 -0.00010 -1.63280 D87 -2.94911 0.00000 0.00000 0.00002 0.00002 -2.94909 D88 0.59968 0.00000 0.00000 0.00004 0.00004 0.59972 D89 1.77601 0.00000 0.00000 0.00006 0.00006 1.77606 D90 1.33974 0.00000 0.00000 -0.00006 -0.00006 1.33968 D91 0.02332 0.00000 0.00000 0.00006 0.00006 0.02338 D92 -2.71107 0.00000 0.00000 0.00008 0.00008 -2.71099 D93 1.15219 0.00000 0.00000 -0.00046 -0.00046 1.15172 D94 -3.02436 0.00000 0.00000 -0.00052 -0.00052 -3.02488 D95 -1.01121 0.00000 0.00000 -0.00052 -0.00052 -1.01173 D96 1.24203 0.00000 0.00000 -0.00015 -0.00015 1.24188 D97 -2.93452 0.00000 0.00000 -0.00021 -0.00021 -2.93472 D98 -0.92136 0.00000 0.00000 -0.00021 -0.00021 -0.92157 D99 -0.57347 0.00000 0.00000 -0.00053 -0.00053 -0.57400 D100 1.53317 0.00000 0.00000 -0.00059 -0.00059 1.53258 D101 -2.73686 0.00000 0.00000 -0.00059 -0.00059 -2.73745 D102 2.95713 0.00000 0.00000 -0.00051 -0.00051 2.95662 D103 -1.21941 0.00000 0.00000 -0.00057 -0.00057 -1.21998 D104 0.79374 0.00000 0.00000 -0.00057 -0.00057 0.79317 D105 -0.74128 0.00000 0.00000 0.00083 0.00083 -0.74046 D106 -2.76570 0.00000 0.00000 0.00080 0.00080 -2.76490 D107 1.45701 0.00000 0.00000 0.00081 0.00081 1.45782 D108 -0.00054 0.00000 0.00000 0.00072 0.00072 0.00018 D109 -2.08897 0.00000 0.00000 0.00078 0.00078 -2.08818 D110 2.16498 0.00000 0.00000 0.00075 0.00075 2.16573 D111 2.08779 0.00000 0.00000 0.00078 0.00078 2.08857 D112 -0.00064 0.00000 0.00000 0.00085 0.00085 0.00020 D113 -2.02988 0.00000 0.00000 0.00081 0.00081 -2.02907 D114 -2.16611 0.00000 0.00000 0.00075 0.00076 -2.16536 D115 2.02864 0.00000 0.00000 0.00082 0.00082 2.02946 D116 -0.00059 0.00000 0.00000 0.00079 0.00079 0.00019 D117 0.74013 0.00000 0.00000 0.00084 0.00084 0.74097 D118 -1.45813 0.00000 0.00000 0.00082 0.00082 -1.45730 D119 2.76459 0.00000 0.00000 0.00081 0.00081 2.76540 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002022 0.001800 NO RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-1.712339D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396175 1.141336 -0.284494 2 6 0 0.243096 0.703210 -1.117049 3 6 0 0.244877 -0.706902 -1.113845 4 6 0 1.399026 -1.138294 -0.279240 5 1 0 -0.135535 1.342828 -1.917833 6 1 0 -0.131975 -1.351088 -1.911799 7 8 0 2.062008 0.003497 0.214560 8 8 0 1.863740 2.221631 0.038075 9 8 0 1.869278 -2.215913 0.048337 10 6 0 -1.389771 1.354439 0.155887 11 6 0 -2.344146 0.694671 -0.617507 12 6 0 -2.342564 -0.702085 -0.614664 13 6 0 -1.386700 -1.356537 0.161470 14 1 0 -1.234703 2.440216 0.046374 15 1 0 -2.970706 1.248812 -1.331107 16 1 0 -2.967837 -1.260547 -1.326015 17 1 0 -1.229217 -2.442407 0.056429 18 6 0 -0.952666 0.763137 1.451533 19 1 0 -1.660863 1.133605 2.244918 20 1 0 0.064878 1.149672 1.731913 21 6 0 -0.951072 -0.758937 1.454712 22 1 0 -1.658659 -1.127567 2.249498 23 1 0 0.067210 -1.142195 1.736891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488185 0.000000 3 C 2.330084 1.410117 0.000000 4 C 2.279637 2.330072 1.488195 0.000000 5 H 2.248228 1.092578 2.234391 3.346017 0.000000 6 H 3.345974 2.234379 1.092577 2.248220 2.693925 7 O 1.409633 2.360344 2.360358 1.409635 3.342170 8 O 1.220535 2.503278 3.538918 3.406720 2.931718 9 O 3.406717 3.538908 2.503289 1.220535 4.533181 10 C 2.828576 2.170419 2.921202 3.765693 2.423542 11 C 3.781588 2.635040 2.985599 4.181570 2.643656 12 C 4.181552 2.985445 2.635158 3.781836 3.278855 13 C 3.765985 2.921199 2.170368 2.828802 3.629805 14 H 2.952640 2.560201 3.666008 4.455142 2.504105 15 H 4.491837 3.266806 3.769880 5.089131 2.896771 16 H 5.089048 3.769629 3.266967 4.492235 3.892267 17 H 4.455572 3.666015 2.560171 2.953142 4.407023 18 C 2.945144 2.833911 3.190029 3.484461 3.515163 19 H 3.967803 3.887560 4.277920 4.571194 4.438343 20 H 2.416261 2.889234 3.402587 3.325579 3.660344 21 C 3.485031 3.190277 2.833811 2.945074 4.056670 22 H 4.571766 4.278090 3.887478 3.967879 5.078327 23 H 3.326658 3.403150 2.889246 2.416306 4.424189 6 7 8 9 10 6 H 0.000000 7 O 3.342134 0.000000 8 O 4.533123 2.233960 0.000000 9 O 2.931734 2.233955 4.437559 0.000000 10 C 3.630049 3.707191 3.369160 4.835326 0.000000 11 C 3.279333 4.536987 4.524125 5.164087 1.394369 12 C 2.643950 4.537148 5.164027 4.524473 2.393920 13 C 2.423387 3.707573 4.835688 3.369379 2.710984 14 H 4.407317 4.102949 3.106155 5.595913 1.102248 15 H 3.892952 5.410000 5.117901 6.110043 2.172939 16 H 2.897146 5.410224 6.109865 5.118520 3.394773 17 H 2.503765 4.103610 5.596425 3.106773 3.801540 18 C 4.056536 3.345955 3.472350 4.336711 1.489764 19 H 5.078336 4.388538 4.298463 5.339113 2.118091 20 H 4.423707 2.757645 2.693342 4.173422 2.154481 21 C 3.514962 3.346332 4.337490 3.472037 2.519080 22 H 4.438143 4.389037 5.339927 4.298365 3.258199 23 H 3.660089 2.758500 4.174784 2.692867 3.294776 11 12 13 14 15 11 C 0.000000 12 C 1.396760 0.000000 13 C 2.393943 1.394406 0.000000 14 H 2.172218 3.396819 3.801538 0.000000 15 H 1.099488 2.171140 3.394805 2.516070 0.000000 16 H 2.171141 1.099486 2.172975 4.310784 2.509366 17 H 3.396839 2.172240 1.102246 4.882637 4.310816 18 C 2.494360 2.889266 2.519061 2.206040 3.471520 19 H 2.975402 3.465787 3.258333 2.592767 3.810107 20 H 3.395614 3.838124 3.294610 2.489067 4.313547 21 C 2.889243 2.494352 1.489756 3.506914 3.983812 22 H 3.465568 2.975262 2.118078 4.214567 4.493259 23 H 3.838217 3.395662 2.154472 4.169712 4.935429 16 17 18 19 20 16 H 0.000000 17 H 2.516097 0.000000 18 C 3.983840 3.506894 0.000000 19 H 4.493519 4.214696 1.126166 0.000000 20 H 4.935326 4.169527 1.124019 1.800448 0.000000 21 C 3.471512 2.206043 1.522078 2.170241 2.179859 22 H 3.809978 2.592832 2.170238 2.261178 2.902463 23 H 4.313574 2.489022 2.179877 2.902343 2.291873 21 22 23 21 C 0.000000 22 H 1.126167 0.000000 23 H 1.124016 1.800445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425201 -1.139757 -0.238387 2 6 0 -0.292146 -0.705134 -1.099770 3 6 0 -0.292031 0.704983 -1.099868 4 6 0 -1.424985 1.139881 -0.238473 5 1 0 0.066074 -1.347133 -1.908004 6 1 0 0.066135 1.346793 -1.908276 7 8 0 -2.077234 0.000142 0.274008 8 8 0 -1.886177 -2.218664 0.098017 9 8 0 -1.885743 2.218895 0.097884 10 6 0 1.370352 -1.355580 0.134628 11 6 0 2.306488 -0.698909 -0.663306 12 6 0 2.306776 0.697850 -0.663739 13 6 0 1.370913 1.355404 0.133852 14 1 0 1.211268 -2.441401 0.031493 15 1 0 2.914794 -1.255561 -1.390614 16 1 0 2.915285 1.253804 -1.391407 17 1 0 1.212323 2.441236 0.030096 18 6 0 0.965647 -0.760659 1.439112 19 1 0 1.692450 -1.130223 2.215919 20 1 0 -0.045275 -1.145166 1.745067 21 6 0 0.966094 0.761419 1.438718 22 1 0 1.693273 1.130955 2.215188 23 1 0 -0.044531 1.146706 1.744664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200803 0.8808515 0.6754120 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5596245809 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198474972E-01 A.U. after 19 cycles Convg = 0.3735D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001458 -0.000000294 -0.000000656 2 6 -0.000003845 -0.000001052 0.000006273 3 6 -0.000004309 0.000003072 0.000001101 4 6 0.000000140 0.000000636 -0.000000365 5 1 0.000000976 -0.000000817 -0.000000109 6 1 -0.000000652 -0.000000786 -0.000001502 7 8 -0.000000303 -0.000001162 -0.000000288 8 8 -0.000000742 0.000000081 0.000001572 9 8 -0.000000928 -0.000000006 0.000000197 10 6 0.000010672 0.000006488 0.000003870 11 6 -0.000006024 -0.000010676 -0.000004844 12 6 0.000018849 -0.000009099 0.000014592 13 6 -0.000016678 0.000010808 -0.000018898 14 1 -0.000000375 0.000001276 -0.000001225 15 1 -0.000000011 -0.000000712 -0.000000512 16 1 0.000000517 -0.000000205 0.000000759 17 1 0.000000159 -0.000000806 -0.000001851 18 6 0.000001474 -0.000000069 -0.000000054 19 1 -0.000000043 0.000000150 -0.000000044 20 1 -0.000000230 0.000002284 -0.000001001 21 6 -0.000001687 0.000001495 0.000002641 22 1 0.000000228 -0.000000299 0.000000898 23 1 0.000001355 -0.000000309 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018898 RMS 0.000005218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024740 RMS 0.000002079 Search for a saddle point. Step number 22 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 5 6 7 8 9 10 12 13 14 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03812 0.00089 0.00161 0.00485 0.00544 Eigenvalues --- 0.00728 0.00934 0.00974 0.01260 0.01288 Eigenvalues --- 0.01336 0.01546 0.01709 0.01795 0.01838 Eigenvalues --- 0.02094 0.02279 0.02359 0.02462 0.02794 Eigenvalues --- 0.02964 0.03153 0.03559 0.03712 0.03794 Eigenvalues --- 0.04848 0.05204 0.05260 0.05806 0.05979 Eigenvalues --- 0.06360 0.07583 0.08172 0.09952 0.10488 Eigenvalues --- 0.10696 0.11439 0.11790 0.14889 0.19063 Eigenvalues --- 0.23645 0.25268 0.25690 0.27002 0.27871 Eigenvalues --- 0.28052 0.28865 0.28943 0.31130 0.31549 Eigenvalues --- 0.33094 0.34856 0.34987 0.36520 0.36708 Eigenvalues --- 0.38037 0.38861 0.45320 0.49158 0.55984 Eigenvalues --- 0.67440 1.17446 1.18319 Eigenvectors required to have negative eigenvalues: R7 R11 R8 R12 R16 1 0.41332 0.38870 0.25066 0.21945 0.18261 R17 D23 D20 D10 D68 1 0.17091 0.15618 -0.15047 -0.14135 0.13657 RFO step: Lambda0=1.077036377D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016454 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R2 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 4.56607 0.00000 0.00000 0.00007 0.00007 4.56614 R5 2.66473 0.00000 0.00000 -0.00002 -0.00002 2.66471 R6 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R7 4.10150 0.00000 0.00000 -0.00006 -0.00006 4.10144 R8 4.83808 0.00000 0.00000 -0.00006 -0.00006 4.83802 R9 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R10 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R11 4.10140 0.00000 0.00000 0.00008 0.00008 4.10148 R12 4.83802 0.00000 0.00000 0.00005 0.00005 4.83808 R13 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R14 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R15 4.56616 0.00000 0.00000 -0.00022 -0.00022 4.56593 R16 4.57983 0.00000 0.00000 -0.00015 -0.00015 4.57968 R17 4.57954 0.00000 0.00000 0.00015 0.00015 4.57968 R18 2.63498 0.00001 0.00000 0.00002 0.00002 2.63499 R19 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R20 2.81525 0.00000 0.00000 0.00000 0.00000 2.81525 R21 2.63949 0.00000 0.00000 0.00000 0.00000 2.63949 R22 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R23 2.63504 -0.00002 0.00000 -0.00007 -0.00007 2.63497 R24 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R25 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R26 2.81523 0.00000 0.00000 0.00002 0.00002 2.81525 R27 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R28 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R29 2.87631 0.00000 0.00000 0.00001 0.00001 2.87632 R30 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R31 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 A1 1.90329 0.00000 0.00000 0.00000 0.00000 1.90329 A2 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A3 1.61178 0.00000 0.00000 0.00000 0.00000 1.61178 A4 2.02632 0.00000 0.00000 0.00000 0.00000 2.02632 A5 1.53838 0.00000 0.00000 0.00033 0.00033 1.53871 A6 1.55826 0.00000 0.00000 -0.00026 -0.00026 1.55800 A7 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A8 2.10157 0.00000 0.00000 -0.00001 -0.00001 2.10156 A9 1.73805 0.00000 0.00000 0.00009 0.00009 1.73814 A10 1.56407 0.00000 0.00000 0.00017 0.00017 1.56424 A11 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A12 1.87514 0.00000 0.00000 0.00004 0.00004 1.87517 A13 2.31605 0.00000 0.00000 0.00004 0.00004 2.31609 A14 1.30347 0.00000 0.00000 -0.00014 -0.00014 1.30332 A15 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A16 2.19877 0.00000 0.00000 0.00001 0.00001 2.19878 A17 1.87518 0.00000 0.00000 -0.00002 -0.00002 1.87516 A18 2.31610 0.00000 0.00000 -0.00003 -0.00003 2.31607 A19 2.10154 0.00000 0.00000 0.00001 0.00001 2.10155 A20 1.73829 0.00000 0.00000 -0.00011 -0.00011 1.73818 A21 1.56448 0.00000 0.00000 -0.00018 -0.00018 1.56430 A22 1.30318 0.00000 0.00000 0.00011 0.00011 1.30329 A23 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A24 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A25 1.61175 0.00000 0.00000 0.00002 0.00002 1.61177 A26 2.02631 0.00000 0.00000 0.00001 0.00001 2.02631 A27 1.53904 0.00000 0.00000 -0.00031 -0.00031 1.53874 A28 1.55779 0.00000 0.00000 0.00020 0.00020 1.55799 A29 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A30 1.61847 0.00000 0.00000 0.00004 0.00004 1.61851 A31 1.74187 0.00000 0.00000 -0.00002 -0.00002 1.74186 A32 1.44784 0.00000 0.00000 0.00013 0.00013 1.44798 A33 1.41709 0.00000 0.00000 -0.00010 -0.00010 1.41699 A34 2.20237 0.00000 0.00000 -0.00002 -0.00002 2.20235 A35 2.10282 0.00000 0.00000 0.00000 0.00000 2.10282 A36 2.08909 0.00000 0.00000 -0.00003 -0.00003 2.08906 A37 2.02207 0.00000 0.00000 0.00003 0.00003 2.02210 A38 2.06152 0.00000 0.00000 0.00001 0.00001 2.06152 A39 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A40 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10128 A41 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A42 2.10130 0.00000 0.00000 -0.00002 -0.00002 2.10128 A43 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A44 1.61859 0.00000 0.00000 -0.00007 -0.00007 1.61853 A45 1.74183 0.00000 0.00000 -0.00002 -0.00002 1.74181 A46 1.44817 0.00000 0.00000 -0.00015 -0.00015 1.44801 A47 1.41690 0.00000 0.00000 0.00008 0.00008 1.41698 A48 2.20231 0.00000 0.00000 -0.00001 -0.00001 2.20230 A49 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A50 2.08905 0.00000 0.00000 0.00003 0.00003 2.08908 A51 2.02209 0.00000 0.00000 0.00001 0.00001 2.02210 A52 1.87300 0.00000 0.00000 -0.00001 -0.00001 1.87299 A53 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92416 A54 1.98126 0.00000 0.00000 0.00000 0.00000 1.98126 A55 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A56 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A57 1.92028 0.00000 0.00000 0.00002 0.00002 1.92031 A58 1.86443 0.00000 0.00000 -0.00009 -0.00009 1.86434 A59 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A60 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A61 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92415 A62 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A63 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A64 1.85503 0.00000 0.00000 -0.00001 -0.00001 1.85503 A65 1.86430 0.00000 0.00000 0.00012 0.00012 1.86442 D1 -0.00998 0.00000 0.00000 0.00006 0.00006 -0.00993 D2 -2.68171 0.00000 0.00000 0.00012 0.00012 -2.68159 D3 1.93911 0.00000 0.00000 0.00013 0.00013 1.93924 D4 2.34614 0.00000 0.00000 0.00018 0.00018 2.34631 D5 3.12867 0.00000 0.00000 0.00008 0.00008 3.12875 D6 0.45694 0.00000 0.00000 0.00014 0.00014 0.45708 D7 -1.20542 0.00000 0.00000 0.00015 0.00015 -1.20527 D8 -0.79840 0.00000 0.00000 0.00020 0.00020 -0.79820 D9 -1.56062 0.00000 0.00000 -0.00029 -0.00029 -1.56091 D10 2.05084 0.00000 0.00000 -0.00023 -0.00023 2.05060 D11 0.38847 0.00000 0.00000 -0.00022 -0.00022 0.38825 D12 0.79550 0.00000 0.00000 -0.00017 -0.00017 0.79533 D13 0.01617 0.00000 0.00000 -0.00004 -0.00004 0.01613 D14 -3.12310 0.00000 0.00000 -0.00006 -0.00006 -3.12315 D15 1.61915 0.00000 0.00000 0.00008 0.00008 1.61922 D16 0.06966 0.00000 0.00000 0.00039 0.00039 0.07005 D17 -1.83270 0.00000 0.00000 0.00038 0.00038 -1.83232 D18 2.42342 0.00000 0.00000 0.00038 0.00038 2.42380 D19 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D20 -2.63784 0.00000 0.00000 -0.00014 -0.00014 -2.63798 D21 1.85326 0.00000 0.00000 -0.00018 -0.00018 1.85308 D22 1.84726 0.00000 0.00000 -0.00032 -0.00032 1.84694 D23 2.63809 0.00000 0.00000 -0.00011 -0.00011 2.63798 D24 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D25 -1.79189 0.00000 0.00000 -0.00024 -0.00024 -1.79213 D26 -1.79789 0.00000 0.00000 -0.00038 -0.00038 -1.79827 D27 -1.85288 0.00000 0.00000 -0.00016 -0.00016 -1.85304 D28 1.79242 0.00000 0.00000 -0.00025 -0.00025 1.79217 D29 0.00033 0.00000 0.00000 -0.00029 -0.00029 0.00004 D30 -0.00567 0.00000 0.00000 -0.00043 -0.00043 -0.00610 D31 -1.84654 0.00000 0.00000 -0.00032 -0.00032 -1.84687 D32 1.79875 0.00000 0.00000 -0.00041 -0.00041 1.79834 D33 0.00666 0.00000 0.00000 -0.00045 -0.00045 0.00621 D34 0.00066 0.00000 0.00000 -0.00058 -0.00058 0.00007 D35 -2.97937 0.00000 0.00000 0.00023 0.00023 -2.97913 D36 -0.87158 0.00000 0.00000 0.00021 0.00021 -0.87137 D37 -1.03645 0.00000 0.00000 0.00027 0.00027 -1.03618 D38 1.07134 0.00000 0.00000 0.00024 0.00024 1.07158 D39 0.00989 0.00000 0.00000 0.00003 0.00003 0.00992 D40 -3.12875 0.00000 0.00000 0.00001 0.00001 -3.12874 D41 1.56122 0.00000 0.00000 -0.00029 -0.00029 1.56094 D42 2.68148 0.00000 0.00000 0.00011 0.00011 2.68159 D43 -0.45717 0.00000 0.00000 0.00009 0.00009 -0.45708 D44 -2.05037 0.00000 0.00000 -0.00021 -0.00021 -2.05058 D45 -1.93934 0.00000 0.00000 0.00009 0.00009 -1.93924 D46 1.20520 0.00000 0.00000 0.00007 0.00007 1.20527 D47 -0.38801 0.00000 0.00000 -0.00022 -0.00022 -0.38823 D48 -2.34645 0.00000 0.00000 0.00013 0.00013 -2.34632 D49 0.79809 0.00000 0.00000 0.00011 0.00011 0.79820 D50 -0.79512 0.00000 0.00000 -0.00018 -0.00018 -0.79531 D51 1.03587 0.00000 0.00000 0.00025 0.00025 1.03612 D52 -1.07190 0.00000 0.00000 0.00024 0.00024 -1.07165 D53 2.97886 0.00000 0.00000 0.00022 0.00022 2.97908 D54 0.87110 0.00000 0.00000 0.00021 0.00021 0.87131 D55 -0.01614 0.00000 0.00000 0.00001 0.00001 -0.01613 D56 3.12313 0.00000 0.00000 0.00002 0.00002 3.12315 D57 -1.61931 0.00000 0.00000 0.00009 0.00009 -1.61922 D58 -0.07044 0.00000 0.00000 0.00037 0.00037 -0.07007 D59 1.83194 0.00000 0.00000 0.00036 0.00036 1.83230 D60 -2.42418 0.00000 0.00000 0.00036 0.00036 -2.42382 D61 1.19643 0.00000 0.00000 0.00000 0.00000 1.19643 D62 -1.77604 0.00000 0.00000 0.00002 0.00002 -1.77602 D63 1.63271 0.00000 0.00000 0.00006 0.00006 1.63277 D64 -1.33976 0.00000 0.00000 0.00007 0.00007 -1.33969 D65 2.94902 0.00000 0.00000 0.00002 0.00002 2.94904 D66 -0.02345 0.00000 0.00000 0.00003 0.00003 -0.02341 D67 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D68 2.71104 0.00000 0.00000 0.00002 0.00002 2.71105 D69 3.02471 0.00000 0.00000 0.00013 0.00013 3.02484 D70 1.01155 0.00000 0.00000 0.00014 0.00014 1.01169 D71 -1.15188 0.00000 0.00000 0.00012 0.00012 -1.15176 D72 2.93483 0.00000 0.00000 0.00000 0.00000 2.93484 D73 0.92168 0.00000 0.00000 0.00001 0.00001 0.92169 D74 -1.24175 0.00000 0.00000 -0.00001 -0.00001 -1.24176 D75 -1.53286 0.00000 0.00000 0.00015 0.00015 -1.53271 D76 2.73717 0.00000 0.00000 0.00016 0.00016 2.73733 D77 0.57374 0.00000 0.00000 0.00014 0.00014 0.57388 D78 1.21981 0.00000 0.00000 0.00013 0.00013 1.21995 D79 -0.79334 0.00000 0.00000 0.00014 0.00014 -0.79320 D80 -2.95677 0.00000 0.00000 0.00012 0.00012 -2.95665 D81 0.00004 0.00000 0.00000 -0.00005 -0.00005 -0.00001 D82 -2.97309 0.00000 0.00000 -0.00003 -0.00003 -2.97312 D83 2.97316 0.00000 0.00000 -0.00006 -0.00006 2.97310 D84 0.00003 0.00000 0.00000 -0.00004 -0.00004 -0.00001 D85 -1.19641 0.00000 0.00000 0.00001 0.00001 -1.19640 D86 -1.63280 0.00000 0.00000 0.00005 0.00005 -1.63275 D87 -2.94909 0.00000 0.00000 0.00006 0.00006 -2.94903 D88 0.59972 0.00000 0.00000 -0.00005 -0.00005 0.59967 D89 1.77606 0.00000 0.00000 -0.00002 -0.00002 1.77605 D90 1.33968 0.00000 0.00000 0.00003 0.00003 1.33971 D91 0.02338 0.00000 0.00000 0.00004 0.00004 0.02342 D92 -2.71099 0.00000 0.00000 -0.00007 -0.00007 -2.71107 D93 1.15172 0.00000 0.00000 0.00012 0.00012 1.15184 D94 -3.02488 0.00000 0.00000 0.00013 0.00013 -3.02475 D95 -1.01173 0.00000 0.00000 0.00013 0.00013 -1.01161 D96 1.24188 0.00000 0.00000 -0.00001 -0.00001 1.24187 D97 -2.93472 0.00000 0.00000 0.00001 0.00001 -2.93471 D98 -0.92157 0.00000 0.00000 0.00000 0.00000 -0.92157 D99 -0.57400 0.00000 0.00000 0.00020 0.00020 -0.57380 D100 1.53258 0.00000 0.00000 0.00022 0.00022 1.53280 D101 -2.73745 0.00000 0.00000 0.00021 0.00021 -2.73725 D102 2.95662 0.00000 0.00000 0.00010 0.00010 2.95672 D103 -1.21998 0.00000 0.00000 0.00011 0.00011 -1.21987 D104 0.79317 0.00000 0.00000 0.00010 0.00010 0.79327 D105 -0.74046 0.00000 0.00000 -0.00028 -0.00028 -0.74073 D106 -2.76490 0.00000 0.00000 -0.00026 -0.00026 -2.76516 D107 1.45782 0.00000 0.00000 -0.00027 -0.00027 1.45755 D108 0.00018 0.00000 0.00000 -0.00024 -0.00024 -0.00006 D109 -2.08818 0.00000 0.00000 -0.00026 -0.00026 -2.08845 D110 2.16573 0.00000 0.00000 -0.00025 -0.00025 2.16548 D111 2.08857 0.00000 0.00000 -0.00025 -0.00025 2.08832 D112 0.00020 0.00000 0.00000 -0.00027 -0.00027 -0.00007 D113 -2.02907 0.00000 0.00000 -0.00026 -0.00026 -2.02933 D114 -2.16536 0.00000 0.00000 -0.00024 -0.00024 -2.16560 D115 2.02946 0.00000 0.00000 -0.00026 -0.00026 2.02920 D116 0.00019 0.00000 0.00000 -0.00025 -0.00025 -0.00006 D117 0.74097 0.00000 0.00000 -0.00024 -0.00024 0.74074 D118 -1.45730 0.00000 0.00000 -0.00024 -0.00024 -1.45754 D119 2.76540 0.00000 0.00000 -0.00024 -0.00024 2.76517 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000818 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-3.992333D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4096 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2205 -DE/DX = 0.0 ! ! R4 R(1,20) 2.4163 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R7 R(2,10) 2.1704 -DE/DX = 0.0 ! ! R8 R(2,14) 2.5602 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0926 -DE/DX = 0.0 ! ! R11 R(3,13) 2.1704 -DE/DX = 0.0 ! ! R12 R(3,17) 2.5602 -DE/DX = 0.0 ! ! R13 R(4,7) 1.4096 -DE/DX = 0.0 ! ! R14 R(4,9) 1.2205 -DE/DX = 0.0 ! ! R15 R(4,23) 2.4163 -DE/DX = 0.0 ! ! R16 R(5,10) 2.4235 -DE/DX = 0.0 ! ! R17 R(6,13) 2.4234 -DE/DX = 0.0 ! ! R18 R(10,11) 1.3944 -DE/DX = 0.0 ! ! R19 R(10,14) 1.1022 -DE/DX = 0.0 ! ! R20 R(10,18) 1.4898 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3968 -DE/DX = 0.0 ! ! R22 R(11,15) 1.0995 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3944 -DE/DX = 0.0 ! ! R24 R(12,16) 1.0995 -DE/DX = 0.0 ! ! R25 R(13,17) 1.1022 -DE/DX = 0.0 ! ! R26 R(13,21) 1.4898 -DE/DX = 0.0 ! ! R27 R(18,19) 1.1262 -DE/DX = 0.0 ! ! R28 R(18,20) 1.124 -DE/DX = 0.0 ! ! R29 R(18,21) 1.5221 -DE/DX = 0.0 ! ! R30 R(21,22) 1.1262 -DE/DX = 0.0 ! ! R31 R(21,23) 1.124 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.0508 -DE/DX = 0.0 ! ! A2 A(2,1,8) 134.8496 -DE/DX = 0.0 ! ! A3 A(2,1,20) 92.3482 -DE/DX = 0.0 ! ! A4 A(7,1,8) 116.0994 -DE/DX = 0.0 ! ! A5 A(7,1,20) 88.1428 -DE/DX = 0.0 ! ! A6 A(8,1,20) 89.2818 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.9868 -DE/DX = 0.0 ! ! A8 A(1,2,5) 120.4109 -DE/DX = 0.0 ! ! A9 A(1,2,10) 99.583 -DE/DX = 0.0 ! ! A10 A(1,2,14) 89.6147 -DE/DX = 0.0 ! ! A11 A(3,2,5) 125.9814 -DE/DX = 0.0 ! ! A12 A(3,2,10) 107.4374 -DE/DX = 0.0 ! ! A13 A(3,2,14) 132.6999 -DE/DX = 0.0 ! ! A14 A(5,2,14) 74.6831 -DE/DX = 0.0 ! ! A15 A(2,3,4) 106.9855 -DE/DX = 0.0 ! ! A16 A(2,3,6) 125.9802 -DE/DX = 0.0 ! ! A17 A(2,3,13) 107.4399 -DE/DX = 0.0 ! ! A18 A(2,3,17) 132.7028 -DE/DX = 0.0 ! ! A19 A(4,3,6) 120.4093 -DE/DX = 0.0 ! ! A20 A(4,3,13) 99.5964 -DE/DX = 0.0 ! ! A21 A(4,3,17) 89.638 -DE/DX = 0.0 ! ! A22 A(6,3,17) 74.6665 -DE/DX = 0.0 ! ! A23 A(3,4,7) 109.0511 -DE/DX = 0.0 ! ! A24 A(3,4,9) 134.8499 -DE/DX = 0.0 ! ! A25 A(3,4,23) 92.3467 -DE/DX = 0.0 ! ! A26 A(7,4,9) 116.0989 -DE/DX = 0.0 ! ! A27 A(7,4,23) 88.1806 -DE/DX = 0.0 ! ! A28 A(9,4,23) 89.2549 -DE/DX = 0.0 ! ! A29 A(1,7,4) 107.9172 -DE/DX = 0.0 ! ! A30 A(2,10,11) 92.7316 -DE/DX = 0.0 ! ! A31 A(2,10,18) 99.802 -DE/DX = 0.0 ! ! A32 A(5,10,11) 82.9553 -DE/DX = 0.0 ! ! A33 A(5,10,14) 81.1934 -DE/DX = 0.0 ! ! A34 A(5,10,18) 126.1867 -DE/DX = 0.0 ! ! A35 A(11,10,14) 120.4827 -DE/DX = 0.0 ! ! A36 A(11,10,18) 119.6961 -DE/DX = 0.0 ! ! A37 A(14,10,18) 115.856 -DE/DX = 0.0 ! ! A38 A(10,11,12) 118.1161 -DE/DX = 0.0 ! ! A39 A(10,11,15) 120.7676 -DE/DX = 0.0 ! ! A40 A(12,11,15) 120.3954 -DE/DX = 0.0 ! ! A41 A(11,12,13) 118.1155 -DE/DX = 0.0 ! ! A42 A(11,12,16) 120.3956 -DE/DX = 0.0 ! ! A43 A(13,12,16) 120.768 -DE/DX = 0.0 ! ! A44 A(3,13,12) 92.7386 -DE/DX = 0.0 ! ! A45 A(3,13,21) 99.7994 -DE/DX = 0.0 ! ! A46 A(6,13,12) 82.9738 -DE/DX = 0.0 ! ! A47 A(6,13,17) 81.1825 -DE/DX = 0.0 ! ! A48 A(6,13,21) 126.1833 -DE/DX = 0.0 ! ! A49 A(12,13,17) 120.4819 -DE/DX = 0.0 ! ! A50 A(12,13,21) 119.6936 -DE/DX = 0.0 ! ! A51 A(17,13,21) 115.857 -DE/DX = 0.0 ! ! A52 A(10,18,19) 107.315 -DE/DX = 0.0 ! ! A53 A(10,18,20) 110.2466 -DE/DX = 0.0 ! ! A54 A(10,18,21) 113.5177 -DE/DX = 0.0 ! ! A55 A(19,18,20) 106.2857 -DE/DX = 0.0 ! ! A56 A(19,18,21) 109.1566 -DE/DX = 0.0 ! ! A57 A(20,18,21) 110.0242 -DE/DX = 0.0 ! ! A58 A(1,20,18) 106.8239 -DE/DX = 0.0 ! ! A59 A(13,21,18) 113.5169 -DE/DX = 0.0 ! ! A60 A(13,21,22) 107.3145 -DE/DX = 0.0 ! ! A61 A(13,21,23) 110.2466 -DE/DX = 0.0 ! ! A62 A(18,21,22) 109.1563 -DE/DX = 0.0 ! ! A63 A(18,21,23) 110.0258 -DE/DX = 0.0 ! ! A64 A(22,21,23) 106.2856 -DE/DX = 0.0 ! ! A65 A(4,23,21) 106.8167 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -0.572 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -153.6506 -DE/DX = 0.0 ! ! D3 D(7,1,2,10) 111.1031 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 134.4239 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 179.2593 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) 26.1807 -DE/DX = 0.0 ! ! D7 D(8,1,2,10) -69.0656 -DE/DX = 0.0 ! ! D8 D(8,1,2,14) -45.7447 -DE/DX = 0.0 ! ! D9 D(20,1,2,3) -89.4171 -DE/DX = 0.0 ! ! D10 D(20,1,2,5) 117.5043 -DE/DX = 0.0 ! ! D11 D(20,1,2,10) 22.258 -DE/DX = 0.0 ! ! D12 D(20,1,2,14) 45.5788 -DE/DX = 0.0 ! ! D13 D(2,1,7,4) 0.9266 -DE/DX = 0.0 ! ! D14 D(8,1,7,4) -178.9403 -DE/DX = 0.0 ! ! D15 D(20,1,7,4) 92.7703 -DE/DX = 0.0 ! ! D16 D(2,1,20,18) 3.991 -DE/DX = 0.0 ! ! D17 D(7,1,20,18) -105.0062 -DE/DX = 0.0 ! ! D18 D(8,1,20,18) 138.8515 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 0.0031 -DE/DX = 0.0 ! ! D20 D(1,2,3,6) -151.137 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) 106.1837 -DE/DX = 0.0 ! ! D22 D(1,2,3,17) 105.8401 -DE/DX = 0.0 ! ! D23 D(5,2,3,4) 151.1517 -DE/DX = 0.0 ! ! D24 D(5,2,3,6) 0.0116 -DE/DX = 0.0 ! ! D25 D(5,2,3,13) -102.6677 -DE/DX = 0.0 ! ! D26 D(5,2,3,17) -103.0113 -DE/DX = 0.0 ! ! D27 D(10,2,3,4) -106.162 -DE/DX = 0.0 ! ! D28 D(10,2,3,6) 102.698 -DE/DX = 0.0 ! ! D29 D(10,2,3,13) 0.0186 -DE/DX = 0.0 ! ! D30 D(10,2,3,17) -0.325 -DE/DX = 0.0 ! ! D31 D(14,2,3,4) -105.7992 -DE/DX = 0.0 ! ! D32 D(14,2,3,6) 103.0607 -DE/DX = 0.0 ! ! D33 D(14,2,3,13) 0.3814 -DE/DX = 0.0 ! ! D34 D(14,2,3,17) 0.0378 -DE/DX = 0.0 ! ! D35 D(1,2,10,11) -170.705 -DE/DX = 0.0 ! ! D36 D(1,2,10,18) -49.9377 -DE/DX = 0.0 ! ! D37 D(3,2,10,11) -59.3844 -DE/DX = 0.0 ! ! D38 D(3,2,10,18) 61.383 -DE/DX = 0.0 ! ! D39 D(2,3,4,7) 0.5668 -DE/DX = 0.0 ! ! D40 D(2,3,4,9) -179.2644 -DE/DX = 0.0 ! ! D41 D(2,3,4,23) 89.4515 -DE/DX = 0.0 ! ! D42 D(6,3,4,7) 153.6376 -DE/DX = 0.0 ! ! D43 D(6,3,4,9) -26.1937 -DE/DX = 0.0 ! ! D44 D(6,3,4,23) -117.4777 -DE/DX = 0.0 ! ! D45 D(13,3,4,7) -111.1159 -DE/DX = 0.0 ! ! D46 D(13,3,4,9) 69.0528 -DE/DX = 0.0 ! ! D47 D(13,3,4,23) -22.2312 -DE/DX = 0.0 ! ! D48 D(17,3,4,7) -134.4417 -DE/DX = 0.0 ! ! D49 D(17,3,4,9) 45.727 -DE/DX = 0.0 ! ! D50 D(17,3,4,23) -45.5571 -DE/DX = 0.0 ! ! D51 D(2,3,13,12) 59.3508 -DE/DX = 0.0 ! ! D52 D(2,3,13,21) -61.4152 -DE/DX = 0.0 ! ! D53 D(4,3,13,12) 170.6763 -DE/DX = 0.0 ! ! D54 D(4,3,13,21) 49.9102 -DE/DX = 0.0 ! ! D55 D(3,4,7,1) -0.9247 -DE/DX = 0.0 ! ! D56 D(9,4,7,1) 178.9421 -DE/DX = 0.0 ! ! D57 D(23,4,7,1) -92.7798 -DE/DX = 0.0 ! ! D58 D(3,4,23,21) -4.0361 -DE/DX = 0.0 ! ! D59 D(7,4,23,21) 104.9627 -DE/DX = 0.0 ! ! D60 D(9,4,23,21) -138.8955 -DE/DX = 0.0 ! ! D61 D(2,10,11,12) 68.5504 -DE/DX = 0.0 ! ! D62 D(2,10,11,15) -101.7594 -DE/DX = 0.0 ! ! D63 D(5,10,11,12) 93.5474 -DE/DX = 0.0 ! ! D64 D(5,10,11,15) -76.7623 -DE/DX = 0.0 ! ! D65 D(14,10,11,12) 168.9664 -DE/DX = 0.0 ! ! D66 D(14,10,11,15) -1.3434 -DE/DX = 0.0 ! ! D67 D(18,10,11,12) -34.3593 -DE/DX = 0.0 ! ! D68 D(18,10,11,15) 155.3309 -DE/DX = 0.0 ! ! D69 D(2,10,18,19) 173.3031 -DE/DX = 0.0 ! ! D70 D(2,10,18,20) 57.9577 -DE/DX = 0.0 ! ! D71 D(2,10,18,21) -65.9976 -DE/DX = 0.0 ! ! D72 D(5,10,18,19) 168.1536 -DE/DX = 0.0 ! ! D73 D(5,10,18,20) 52.8082 -DE/DX = 0.0 ! ! D74 D(5,10,18,21) -71.1471 -DE/DX = 0.0 ! ! D75 D(11,10,18,19) -87.8264 -DE/DX = 0.0 ! ! D76 D(11,10,18,20) 156.8283 -DE/DX = 0.0 ! ! D77 D(11,10,18,21) 32.873 -DE/DX = 0.0 ! ! D78 D(14,10,18,19) 69.8902 -DE/DX = 0.0 ! ! D79 D(14,10,18,20) -45.4551 -DE/DX = 0.0 ! ! D80 D(14,10,18,21) -169.4105 -DE/DX = 0.0 ! ! D81 D(10,11,12,13) 0.0023 -DE/DX = 0.0 ! ! D82 D(10,11,12,16) -170.3455 -DE/DX = 0.0 ! ! D83 D(15,11,12,13) 170.3496 -DE/DX = 0.0 ! ! D84 D(15,11,12,16) 0.0018 -DE/DX = 0.0 ! ! D85 D(11,12,13,3) -68.5493 -DE/DX = 0.0 ! ! D86 D(11,12,13,6) -93.5525 -DE/DX = 0.0 ! ! D87 D(11,12,13,17) -168.9706 -DE/DX = 0.0 ! ! D88 D(11,12,13,21) 34.3612 -DE/DX = 0.0 ! ! D89 D(16,12,13,3) 101.761 -DE/DX = 0.0 ! ! D90 D(16,12,13,6) 76.7578 -DE/DX = 0.0 ! ! D91 D(16,12,13,17) 1.3396 -DE/DX = 0.0 ! ! D92 D(16,12,13,21) -155.3286 -DE/DX = 0.0 ! ! D93 D(3,13,21,18) 65.9889 -DE/DX = 0.0 ! ! D94 D(3,13,21,22) -173.3129 -DE/DX = 0.0 ! ! D95 D(3,13,21,23) -57.968 -DE/DX = 0.0 ! ! D96 D(6,13,21,18) 71.1546 -DE/DX = 0.0 ! ! D97 D(6,13,21,22) -168.1473 -DE/DX = 0.0 ! ! D98 D(6,13,21,23) -52.8023 -DE/DX = 0.0 ! ! D99 D(12,13,21,18) -32.8877 -DE/DX = 0.0 ! ! D100 D(12,13,21,22) 87.8104 -DE/DX = 0.0 ! ! D101 D(12,13,21,23) -156.8446 -DE/DX = 0.0 ! ! D102 D(17,13,21,18) 169.4019 -DE/DX = 0.0 ! ! D103 D(17,13,21,22) -69.8999 -DE/DX = 0.0 ! ! D104 D(17,13,21,23) 45.445 -DE/DX = 0.0 ! ! D105 D(10,18,20,1) -42.425 -DE/DX = 0.0 ! ! D106 D(19,18,20,1) -158.417 -DE/DX = 0.0 ! ! D107 D(21,18,20,1) 83.5268 -DE/DX = 0.0 ! ! D108 D(10,18,21,13) 0.0103 -DE/DX = 0.0 ! ! D109 D(10,18,21,22) -119.6442 -DE/DX = 0.0 ! ! D110 D(10,18,21,23) 124.0872 -DE/DX = 0.0 ! ! D111 D(19,18,21,13) 119.6661 -DE/DX = 0.0 ! ! D112 D(19,18,21,22) 0.0117 -DE/DX = 0.0 ! ! D113 D(19,18,21,23) -116.257 -DE/DX = 0.0 ! ! D114 D(20,18,21,13) -124.0658 -DE/DX = 0.0 ! ! D115 D(20,18,21,22) 116.2797 -DE/DX = 0.0 ! ! D116 D(20,18,21,23) 0.011 -DE/DX = 0.0 ! ! D117 D(13,21,23,4) 42.4546 -DE/DX = 0.0 ! ! D118 D(18,21,23,4) -83.4973 -DE/DX = 0.0 ! ! D119 D(22,21,23,4) 158.446 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396175 1.141336 -0.284494 2 6 0 0.243096 0.703210 -1.117049 3 6 0 0.244877 -0.706902 -1.113845 4 6 0 1.399026 -1.138294 -0.279240 5 1 0 -0.135535 1.342828 -1.917833 6 1 0 -0.131975 -1.351088 -1.911799 7 8 0 2.062008 0.003497 0.214560 8 8 0 1.863740 2.221631 0.038075 9 8 0 1.869278 -2.215913 0.048337 10 6 0 -1.389771 1.354439 0.155887 11 6 0 -2.344146 0.694671 -0.617507 12 6 0 -2.342564 -0.702085 -0.614664 13 6 0 -1.386700 -1.356537 0.161470 14 1 0 -1.234703 2.440216 0.046374 15 1 0 -2.970706 1.248812 -1.331107 16 1 0 -2.967837 -1.260547 -1.326015 17 1 0 -1.229217 -2.442407 0.056429 18 6 0 -0.952666 0.763137 1.451533 19 1 0 -1.660863 1.133605 2.244918 20 1 0 0.064878 1.149672 1.731913 21 6 0 -0.951072 -0.758937 1.454712 22 1 0 -1.658659 -1.127567 2.249498 23 1 0 0.067210 -1.142195 1.736891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488185 0.000000 3 C 2.330084 1.410117 0.000000 4 C 2.279637 2.330072 1.488195 0.000000 5 H 2.248228 1.092578 2.234391 3.346017 0.000000 6 H 3.345974 2.234379 1.092577 2.248220 2.693925 7 O 1.409633 2.360344 2.360358 1.409635 3.342170 8 O 1.220535 2.503278 3.538918 3.406720 2.931718 9 O 3.406717 3.538908 2.503289 1.220535 4.533181 10 C 2.828576 2.170419 2.921202 3.765693 2.423542 11 C 3.781588 2.635040 2.985599 4.181570 2.643656 12 C 4.181552 2.985445 2.635158 3.781836 3.278855 13 C 3.765985 2.921199 2.170368 2.828802 3.629805 14 H 2.952640 2.560201 3.666008 4.455142 2.504105 15 H 4.491837 3.266806 3.769880 5.089131 2.896771 16 H 5.089048 3.769629 3.266967 4.492235 3.892267 17 H 4.455572 3.666015 2.560171 2.953142 4.407023 18 C 2.945144 2.833911 3.190029 3.484461 3.515163 19 H 3.967803 3.887560 4.277920 4.571194 4.438343 20 H 2.416261 2.889234 3.402587 3.325579 3.660344 21 C 3.485031 3.190277 2.833811 2.945074 4.056670 22 H 4.571766 4.278090 3.887478 3.967879 5.078327 23 H 3.326658 3.403150 2.889246 2.416306 4.424189 6 7 8 9 10 6 H 0.000000 7 O 3.342134 0.000000 8 O 4.533123 2.233960 0.000000 9 O 2.931734 2.233955 4.437559 0.000000 10 C 3.630049 3.707191 3.369160 4.835326 0.000000 11 C 3.279333 4.536987 4.524125 5.164087 1.394369 12 C 2.643950 4.537148 5.164027 4.524473 2.393920 13 C 2.423387 3.707573 4.835688 3.369379 2.710984 14 H 4.407317 4.102949 3.106155 5.595913 1.102248 15 H 3.892952 5.410000 5.117901 6.110043 2.172939 16 H 2.897146 5.410224 6.109865 5.118520 3.394773 17 H 2.503765 4.103610 5.596425 3.106773 3.801540 18 C 4.056536 3.345955 3.472350 4.336711 1.489764 19 H 5.078336 4.388538 4.298463 5.339113 2.118091 20 H 4.423707 2.757645 2.693342 4.173422 2.154481 21 C 3.514962 3.346332 4.337490 3.472037 2.519080 22 H 4.438143 4.389037 5.339927 4.298365 3.258199 23 H 3.660089 2.758500 4.174784 2.692867 3.294776 11 12 13 14 15 11 C 0.000000 12 C 1.396760 0.000000 13 C 2.393943 1.394406 0.000000 14 H 2.172218 3.396819 3.801538 0.000000 15 H 1.099488 2.171140 3.394805 2.516070 0.000000 16 H 2.171141 1.099486 2.172975 4.310784 2.509366 17 H 3.396839 2.172240 1.102246 4.882637 4.310816 18 C 2.494360 2.889266 2.519061 2.206040 3.471520 19 H 2.975402 3.465787 3.258333 2.592767 3.810107 20 H 3.395614 3.838124 3.294610 2.489067 4.313547 21 C 2.889243 2.494352 1.489756 3.506914 3.983812 22 H 3.465568 2.975262 2.118078 4.214567 4.493259 23 H 3.838217 3.395662 2.154472 4.169712 4.935429 16 17 18 19 20 16 H 0.000000 17 H 2.516097 0.000000 18 C 3.983840 3.506894 0.000000 19 H 4.493519 4.214696 1.126166 0.000000 20 H 4.935326 4.169527 1.124019 1.800448 0.000000 21 C 3.471512 2.206043 1.522078 2.170241 2.179859 22 H 3.809978 2.592832 2.170238 2.261178 2.902463 23 H 4.313574 2.489022 2.179877 2.902343 2.291873 21 22 23 21 C 0.000000 22 H 1.126167 0.000000 23 H 1.124016 1.800445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425201 -1.139757 -0.238387 2 6 0 -0.292146 -0.705134 -1.099770 3 6 0 -0.292031 0.704983 -1.099868 4 6 0 -1.424985 1.139881 -0.238473 5 1 0 0.066074 -1.347133 -1.908004 6 1 0 0.066135 1.346793 -1.908276 7 8 0 -2.077234 0.000142 0.274008 8 8 0 -1.886177 -2.218664 0.098017 9 8 0 -1.885743 2.218895 0.097884 10 6 0 1.370352 -1.355580 0.134628 11 6 0 2.306488 -0.698909 -0.663306 12 6 0 2.306776 0.697850 -0.663739 13 6 0 1.370913 1.355404 0.133852 14 1 0 1.211268 -2.441401 0.031493 15 1 0 2.914794 -1.255561 -1.390614 16 1 0 2.915285 1.253804 -1.391407 17 1 0 1.212323 2.441236 0.030096 18 6 0 0.965647 -0.760659 1.439112 19 1 0 1.692450 -1.130223 2.215919 20 1 0 -0.045275 -1.145166 1.745067 21 6 0 0.966094 0.761419 1.438718 22 1 0 1.693273 1.130955 2.215188 23 1 0 -0.044531 1.146706 1.744664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200803 0.8808515 0.6754120 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205192 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205185 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677299 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829377 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829380 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.264537 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263260 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263257 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080717 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148955 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148976 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.080709 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861885 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859923 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859921 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861893 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151515 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897096 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892505 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151514 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897105 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892502 Mulliken atomic charges: 1 1 C 0.322702 2 C -0.205192 3 C -0.205185 4 C 0.322701 5 H 0.170623 6 H 0.170620 7 O -0.264537 8 O -0.263260 9 O -0.263257 10 C -0.080717 11 C -0.148955 12 C -0.148976 13 C -0.080709 14 H 0.138115 15 H 0.140077 16 H 0.140079 17 H 0.138107 18 C -0.151515 19 H 0.102904 20 H 0.107495 21 C -0.151514 22 H 0.102895 23 H 0.107498 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322702 2 C -0.034569 3 C -0.034565 4 C 0.322701 7 O -0.264537 8 O -0.263260 9 O -0.263257 10 C 0.057399 11 C -0.008877 12 C -0.008897 13 C 0.057399 18 C 0.058883 21 C 0.058880 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2721 Y= -0.0004 Z= -1.7787 Tot= 5.5641 N-N= 4.705596245809D+02 E-N=-8.432707700497D+02 KE=-4.715045874489D+01 1|1|UNPC-CHWS-280|FTS|RAM1|ZDO|C10H10O3|MW1008|10-Nov-2011|0||# opt=(c alcfc,ts,modredundant,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,1.396174899,1.1413356561,-0.2844936545|C,0.2430959467, 0.7032104638,-1.1170491448|C,0.2448774398,-0.7069017645,-1.113844539|C ,1.3990259662,-1.1382939527,-0.2792396591|H,-0.1355347382,1.3428276663 ,-1.9178326722|H,-0.1319745408,-1.3510884323,-1.9117986029|O,2.0620081 802,0.0034969159,0.214559944|O,1.8637404497,2.2216311252,0.0380745239| O,1.8692781032,-2.2159126855,0.0483370406|C,-1.3897707292,1.3544392264 ,0.155887174|C,-2.3441462394,0.6946712841,-0.617507033|C,-2.3425636767 ,-0.702084592,-0.6146637391|C,-1.3866996974,-1.3565374053,0.1614695214 |H,-1.2347026344,2.4402163726,0.0463739344|H,-2.9707057237,1.248811652 3,-1.3311072825|H,-2.9678371151,-1.260547241,-1.3260153291|H,-1.229217 3976,-2.4424067015,0.0564291833|C,-0.9526659917,0.7631366645,1.4515328 438|H,-1.6608627486,1.1336052229,2.2449177735|H,0.0648777437,1.1496718 71,1.7319127901|C,-0.9510724031,-0.7589373477,1.4547115683|H,-1.658658 7869,-1.1275669189,2.2494981951|H,0.0672102945,-1.1421946294,1.7368913 84||Version=IA32W-G09RevB.01|State=1-A|HF=-0.0504198|RMSD=3.735e-009|R MSF=5.218e-006|Dipole=-2.0906066,-0.0041587,-0.6491306|PG=C01 [X(C10H1 0O3)]||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 1 minutes 21.0 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 14:38:16 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:\3rdyearlab-mod3\Diels-Alder\Regioselectivity2\MJWTS_exo_guess_optfreq.chk Charge = 0 Multiplicity = 1 C,0,1.396174899,1.1413356561,-0.2844936545 C,0,0.2430959467,0.7032104638,-1.1170491448 C,0,0.2448774398,-0.7069017645,-1.113844539 C,0,1.3990259662,-1.1382939527,-0.2792396591 H,0,-0.1355347382,1.3428276663,-1.9178326722 H,0,-0.1319745408,-1.3510884323,-1.9117986029 O,0,2.0620081802,0.0034969159,0.214559944 O,0,1.8637404497,2.2216311252,0.0380745239 O,0,1.8692781032,-2.2159126855,0.0483370406 C,0,-1.3897707292,1.3544392264,0.155887174 C,0,-2.3441462394,0.6946712841,-0.617507033 C,0,-2.3425636767,-0.702084592,-0.6146637391 C,0,-1.3866996974,-1.3565374053,0.1614695214 H,0,-1.2347026344,2.4402163726,0.0463739344 H,0,-2.9707057237,1.2488116523,-1.3311072825 H,0,-2.9678371151,-1.260547241,-1.3260153291 H,0,-1.2292173976,-2.4424067015,0.0564291833 C,0,-0.9526659917,0.7631366645,1.4515328438 H,0,-1.6608627486,1.1336052229,2.2449177735 H,0,0.0648777437,1.149671871,1.7319127901 C,0,-0.9510724031,-0.7589373477,1.4547115683 H,0,-1.6586587869,-1.1275669189,2.2494981951 H,0,0.0672102945,-1.1421946294,1.736891384 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4096 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.4163 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4101 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0926 calculate D2E/DX2 analytically ! ! R7 R(2,10) 2.1704 calculate D2E/DX2 analytically ! ! R8 R(2,14) 2.5602 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4882 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0926 calculate D2E/DX2 analytically ! ! R11 R(3,13) 2.1704 calculate D2E/DX2 analytically ! ! R12 R(3,17) 2.5602 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.4096 calculate D2E/DX2 analytically ! ! R14 R(4,9) 1.2205 calculate D2E/DX2 analytically ! ! R15 R(4,23) 2.4163 calculate D2E/DX2 analytically ! ! R16 R(5,10) 2.4235 calculate D2E/DX2 analytically ! ! R17 R(6,13) 2.4234 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.3944 calculate D2E/DX2 analytically ! ! R19 R(10,14) 1.1022 calculate D2E/DX2 analytically ! ! R20 R(10,18) 1.4898 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.3968 calculate D2E/DX2 analytically ! ! R22 R(11,15) 1.0995 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.3944 calculate D2E/DX2 analytically ! ! R24 R(12,16) 1.0995 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.1022 calculate D2E/DX2 analytically ! ! R26 R(13,21) 1.4898 calculate D2E/DX2 analytically ! ! R27 R(18,19) 1.1262 calculate D2E/DX2 analytically ! ! R28 R(18,20) 1.124 calculate D2E/DX2 analytically ! ! R29 R(18,21) 1.5221 calculate D2E/DX2 analytically ! ! R30 R(21,22) 1.1262 calculate D2E/DX2 analytically ! ! R31 R(21,23) 1.124 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.0508 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 134.8496 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 92.3482 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 116.0994 calculate D2E/DX2 analytically ! ! A5 A(7,1,20) 88.1428 calculate D2E/DX2 analytically ! ! A6 A(8,1,20) 89.2818 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.9868 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 120.4109 calculate D2E/DX2 analytically ! ! A9 A(1,2,10) 99.583 calculate D2E/DX2 analytically ! ! A10 A(1,2,14) 89.6147 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 125.9814 calculate D2E/DX2 analytically ! ! A12 A(3,2,10) 107.4374 calculate D2E/DX2 analytically ! ! A13 A(3,2,14) 132.6999 calculate D2E/DX2 analytically ! ! A14 A(5,2,14) 74.6831 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 106.9855 calculate D2E/DX2 analytically ! ! A16 A(2,3,6) 125.9802 calculate D2E/DX2 analytically ! ! A17 A(2,3,13) 107.4399 calculate D2E/DX2 analytically ! ! A18 A(2,3,17) 132.7028 calculate D2E/DX2 analytically ! ! A19 A(4,3,6) 120.4093 calculate D2E/DX2 analytically ! ! A20 A(4,3,13) 99.5964 calculate D2E/DX2 analytically ! ! A21 A(4,3,17) 89.638 calculate D2E/DX2 analytically ! ! A22 A(6,3,17) 74.6665 calculate D2E/DX2 analytically ! ! A23 A(3,4,7) 109.0511 calculate D2E/DX2 analytically ! ! A24 A(3,4,9) 134.8499 calculate D2E/DX2 analytically ! ! A25 A(3,4,23) 92.3467 calculate D2E/DX2 analytically ! ! A26 A(7,4,9) 116.0989 calculate D2E/DX2 analytically ! ! A27 A(7,4,23) 88.1806 calculate D2E/DX2 analytically ! ! A28 A(9,4,23) 89.2549 calculate D2E/DX2 analytically ! ! A29 A(1,7,4) 107.9172 calculate D2E/DX2 analytically ! ! A30 A(2,10,11) 92.7316 calculate D2E/DX2 analytically ! ! A31 A(2,10,18) 99.802 calculate D2E/DX2 analytically ! ! A32 A(5,10,11) 82.9553 calculate D2E/DX2 analytically ! ! A33 A(5,10,14) 81.1934 calculate D2E/DX2 analytically ! ! A34 A(5,10,18) 126.1867 calculate D2E/DX2 analytically ! ! A35 A(11,10,14) 120.4827 calculate D2E/DX2 analytically ! ! A36 A(11,10,18) 119.6961 calculate D2E/DX2 analytically ! ! A37 A(14,10,18) 115.856 calculate D2E/DX2 analytically ! ! A38 A(10,11,12) 118.1161 calculate D2E/DX2 analytically ! ! A39 A(10,11,15) 120.7676 calculate D2E/DX2 analytically ! ! A40 A(12,11,15) 120.3954 calculate D2E/DX2 analytically ! ! A41 A(11,12,13) 118.1155 calculate D2E/DX2 analytically ! ! A42 A(11,12,16) 120.3956 calculate D2E/DX2 analytically ! ! A43 A(13,12,16) 120.768 calculate D2E/DX2 analytically ! ! A44 A(3,13,12) 92.7386 calculate D2E/DX2 analytically ! ! A45 A(3,13,21) 99.7994 calculate D2E/DX2 analytically ! ! A46 A(6,13,12) 82.9738 calculate D2E/DX2 analytically ! ! A47 A(6,13,17) 81.1825 calculate D2E/DX2 analytically ! ! A48 A(6,13,21) 126.1833 calculate D2E/DX2 analytically ! ! A49 A(12,13,17) 120.4819 calculate D2E/DX2 analytically ! ! A50 A(12,13,21) 119.6936 calculate D2E/DX2 analytically ! ! A51 A(17,13,21) 115.857 calculate D2E/DX2 analytically ! ! A52 A(10,18,19) 107.315 calculate D2E/DX2 analytically ! ! A53 A(10,18,20) 110.2466 calculate D2E/DX2 analytically ! ! A54 A(10,18,21) 113.5177 calculate D2E/DX2 analytically ! ! A55 A(19,18,20) 106.2857 calculate D2E/DX2 analytically ! ! A56 A(19,18,21) 109.1566 calculate D2E/DX2 analytically ! ! A57 A(20,18,21) 110.0242 calculate D2E/DX2 analytically ! ! A58 A(1,20,18) 106.8239 calculate D2E/DX2 analytically ! ! A59 A(13,21,18) 113.5169 calculate D2E/DX2 analytically ! ! A60 A(13,21,22) 107.3145 calculate D2E/DX2 analytically ! ! A61 A(13,21,23) 110.2466 calculate D2E/DX2 analytically ! ! A62 A(18,21,22) 109.1563 calculate D2E/DX2 analytically ! ! A63 A(18,21,23) 110.0258 calculate D2E/DX2 analytically ! ! A64 A(22,21,23) 106.2856 calculate D2E/DX2 analytically ! ! A65 A(4,23,21) 106.8167 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -0.572 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -153.6506 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,10) 111.1031 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) 134.4239 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 179.2593 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) 26.1807 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,10) -69.0656 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,14) -45.7447 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,3) -89.4171 calculate D2E/DX2 analytically ! ! D10 D(20,1,2,5) 117.5043 calculate D2E/DX2 analytically ! ! D11 D(20,1,2,10) 22.258 calculate D2E/DX2 analytically ! ! D12 D(20,1,2,14) 45.5788 calculate D2E/DX2 analytically ! ! D13 D(2,1,7,4) 0.9266 calculate D2E/DX2 analytically ! ! D14 D(8,1,7,4) -178.9403 calculate D2E/DX2 analytically ! ! D15 D(20,1,7,4) 92.7703 calculate D2E/DX2 analytically ! ! D16 D(2,1,20,18) 3.991 calculate D2E/DX2 analytically ! ! D17 D(7,1,20,18) -105.0062 calculate D2E/DX2 analytically ! ! D18 D(8,1,20,18) 138.8515 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 0.0031 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,6) -151.137 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,13) 106.1837 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,17) 105.8401 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,4) 151.1517 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,6) 0.0116 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,13) -102.6677 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,17) -103.0113 calculate D2E/DX2 analytically ! ! D27 D(10,2,3,4) -106.162 calculate D2E/DX2 analytically ! ! D28 D(10,2,3,6) 102.698 calculate D2E/DX2 analytically ! ! D29 D(10,2,3,13) 0.0186 calculate D2E/DX2 analytically ! ! D30 D(10,2,3,17) -0.325 calculate D2E/DX2 analytically ! ! D31 D(14,2,3,4) -105.7992 calculate D2E/DX2 analytically ! ! D32 D(14,2,3,6) 103.0607 calculate D2E/DX2 analytically ! ! D33 D(14,2,3,13) 0.3814 calculate D2E/DX2 analytically ! ! D34 D(14,2,3,17) 0.0378 calculate D2E/DX2 analytically ! ! D35 D(1,2,10,11) -170.705 calculate D2E/DX2 analytically ! ! D36 D(1,2,10,18) -49.9377 calculate D2E/DX2 analytically ! ! D37 D(3,2,10,11) -59.3844 calculate D2E/DX2 analytically ! ! D38 D(3,2,10,18) 61.383 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,7) 0.5668 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,9) -179.2644 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,23) 89.4515 calculate D2E/DX2 analytically ! ! D42 D(6,3,4,7) 153.6376 calculate D2E/DX2 analytically ! ! D43 D(6,3,4,9) -26.1937 calculate D2E/DX2 analytically ! ! D44 D(6,3,4,23) -117.4777 calculate D2E/DX2 analytically ! ! D45 D(13,3,4,7) -111.1159 calculate D2E/DX2 analytically ! ! D46 D(13,3,4,9) 69.0528 calculate D2E/DX2 analytically ! ! D47 D(13,3,4,23) -22.2312 calculate D2E/DX2 analytically ! ! D48 D(17,3,4,7) -134.4417 calculate D2E/DX2 analytically ! ! D49 D(17,3,4,9) 45.727 calculate D2E/DX2 analytically ! ! D50 D(17,3,4,23) -45.5571 calculate D2E/DX2 analytically ! ! D51 D(2,3,13,12) 59.3508 calculate D2E/DX2 analytically ! ! D52 D(2,3,13,21) -61.4152 calculate D2E/DX2 analytically ! ! D53 D(4,3,13,12) 170.6763 calculate D2E/DX2 analytically ! ! D54 D(4,3,13,21) 49.9102 calculate D2E/DX2 analytically ! ! D55 D(3,4,7,1) -0.9247 calculate D2E/DX2 analytically ! ! D56 D(9,4,7,1) 178.9421 calculate D2E/DX2 analytically ! ! D57 D(23,4,7,1) -92.7798 calculate D2E/DX2 analytically ! ! D58 D(3,4,23,21) -4.0361 calculate D2E/DX2 analytically ! ! D59 D(7,4,23,21) 104.9627 calculate D2E/DX2 analytically ! ! D60 D(9,4,23,21) -138.8955 calculate D2E/DX2 analytically ! ! D61 D(2,10,11,12) 68.5504 calculate D2E/DX2 analytically ! ! D62 D(2,10,11,15) -101.7594 calculate D2E/DX2 analytically ! ! D63 D(5,10,11,12) 93.5474 calculate D2E/DX2 analytically ! ! D64 D(5,10,11,15) -76.7623 calculate D2E/DX2 analytically ! ! D65 D(14,10,11,12) 168.9664 calculate D2E/DX2 analytically ! ! D66 D(14,10,11,15) -1.3434 calculate D2E/DX2 analytically ! ! D67 D(18,10,11,12) -34.3593 calculate D2E/DX2 analytically ! ! D68 D(18,10,11,15) 155.3309 calculate D2E/DX2 analytically ! ! D69 D(2,10,18,19) 173.3031 calculate D2E/DX2 analytically ! ! D70 D(2,10,18,20) 57.9577 calculate D2E/DX2 analytically ! ! D71 D(2,10,18,21) -65.9976 calculate D2E/DX2 analytically ! ! D72 D(5,10,18,19) 168.1536 calculate D2E/DX2 analytically ! ! D73 D(5,10,18,20) 52.8082 calculate D2E/DX2 analytically ! ! D74 D(5,10,18,21) -71.1471 calculate D2E/DX2 analytically ! ! D75 D(11,10,18,19) -87.8264 calculate D2E/DX2 analytically ! ! D76 D(11,10,18,20) 156.8283 calculate D2E/DX2 analytically ! ! D77 D(11,10,18,21) 32.873 calculate D2E/DX2 analytically ! ! D78 D(14,10,18,19) 69.8902 calculate D2E/DX2 analytically ! ! D79 D(14,10,18,20) -45.4551 calculate D2E/DX2 analytically ! ! D80 D(14,10,18,21) -169.4105 calculate D2E/DX2 analytically ! ! D81 D(10,11,12,13) 0.0023 calculate D2E/DX2 analytically ! ! D82 D(10,11,12,16) -170.3455 calculate D2E/DX2 analytically ! ! D83 D(15,11,12,13) 170.3496 calculate D2E/DX2 analytically ! ! D84 D(15,11,12,16) 0.0018 calculate D2E/DX2 analytically ! ! D85 D(11,12,13,3) -68.5493 calculate D2E/DX2 analytically ! ! D86 D(11,12,13,6) -93.5525 calculate D2E/DX2 analytically ! ! D87 D(11,12,13,17) -168.9706 calculate D2E/DX2 analytically ! ! D88 D(11,12,13,21) 34.3612 calculate D2E/DX2 analytically ! ! D89 D(16,12,13,3) 101.761 calculate D2E/DX2 analytically ! ! D90 D(16,12,13,6) 76.7578 calculate D2E/DX2 analytically ! ! D91 D(16,12,13,17) 1.3396 calculate D2E/DX2 analytically ! ! D92 D(16,12,13,21) -155.3286 calculate D2E/DX2 analytically ! ! D93 D(3,13,21,18) 65.9889 calculate D2E/DX2 analytically ! ! D94 D(3,13,21,22) -173.3129 calculate D2E/DX2 analytically ! ! D95 D(3,13,21,23) -57.968 calculate D2E/DX2 analytically ! ! D96 D(6,13,21,18) 71.1546 calculate D2E/DX2 analytically ! ! D97 D(6,13,21,22) -168.1473 calculate D2E/DX2 analytically ! ! D98 D(6,13,21,23) -52.8023 calculate D2E/DX2 analytically ! ! D99 D(12,13,21,18) -32.8877 calculate D2E/DX2 analytically ! ! D100 D(12,13,21,22) 87.8104 calculate D2E/DX2 analytically ! ! D101 D(12,13,21,23) -156.8446 calculate D2E/DX2 analytically ! ! D102 D(17,13,21,18) 169.4019 calculate D2E/DX2 analytically ! ! D103 D(17,13,21,22) -69.8999 calculate D2E/DX2 analytically ! ! D104 D(17,13,21,23) 45.445 calculate D2E/DX2 analytically ! ! D105 D(10,18,20,1) -42.425 calculate D2E/DX2 analytically ! ! D106 D(19,18,20,1) -158.417 calculate D2E/DX2 analytically ! ! D107 D(21,18,20,1) 83.5268 calculate D2E/DX2 analytically ! ! D108 D(10,18,21,13) 0.0103 calculate D2E/DX2 analytically ! ! D109 D(10,18,21,22) -119.6442 calculate D2E/DX2 analytically ! ! D110 D(10,18,21,23) 124.0872 calculate D2E/DX2 analytically ! ! D111 D(19,18,21,13) 119.6661 calculate D2E/DX2 analytically ! ! D112 D(19,18,21,22) 0.0117 calculate D2E/DX2 analytically ! ! D113 D(19,18,21,23) -116.257 calculate D2E/DX2 analytically ! ! D114 D(20,18,21,13) -124.0658 calculate D2E/DX2 analytically ! ! D115 D(20,18,21,22) 116.2797 calculate D2E/DX2 analytically ! ! D116 D(20,18,21,23) 0.011 calculate D2E/DX2 analytically ! ! D117 D(13,21,23,4) 42.4546 calculate D2E/DX2 analytically ! ! D118 D(18,21,23,4) -83.4973 calculate D2E/DX2 analytically ! ! D119 D(22,21,23,4) 158.446 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.396175 1.141336 -0.284494 2 6 0 0.243096 0.703210 -1.117049 3 6 0 0.244877 -0.706902 -1.113845 4 6 0 1.399026 -1.138294 -0.279240 5 1 0 -0.135535 1.342828 -1.917833 6 1 0 -0.131975 -1.351088 -1.911799 7 8 0 2.062008 0.003497 0.214560 8 8 0 1.863740 2.221631 0.038075 9 8 0 1.869278 -2.215913 0.048337 10 6 0 -1.389771 1.354439 0.155887 11 6 0 -2.344146 0.694671 -0.617507 12 6 0 -2.342564 -0.702085 -0.614664 13 6 0 -1.386700 -1.356537 0.161470 14 1 0 -1.234703 2.440216 0.046374 15 1 0 -2.970706 1.248812 -1.331107 16 1 0 -2.967837 -1.260547 -1.326015 17 1 0 -1.229217 -2.442407 0.056429 18 6 0 -0.952666 0.763137 1.451533 19 1 0 -1.660863 1.133605 2.244918 20 1 0 0.064878 1.149672 1.731913 21 6 0 -0.951072 -0.758937 1.454712 22 1 0 -1.658659 -1.127567 2.249498 23 1 0 0.067210 -1.142195 1.736891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488185 0.000000 3 C 2.330084 1.410117 0.000000 4 C 2.279637 2.330072 1.488195 0.000000 5 H 2.248228 1.092578 2.234391 3.346017 0.000000 6 H 3.345974 2.234379 1.092577 2.248220 2.693925 7 O 1.409633 2.360344 2.360358 1.409635 3.342170 8 O 1.220535 2.503278 3.538918 3.406720 2.931718 9 O 3.406717 3.538908 2.503289 1.220535 4.533181 10 C 2.828576 2.170419 2.921202 3.765693 2.423542 11 C 3.781588 2.635040 2.985599 4.181570 2.643656 12 C 4.181552 2.985445 2.635158 3.781836 3.278855 13 C 3.765985 2.921199 2.170368 2.828802 3.629805 14 H 2.952640 2.560201 3.666008 4.455142 2.504105 15 H 4.491837 3.266806 3.769880 5.089131 2.896771 16 H 5.089048 3.769629 3.266967 4.492235 3.892267 17 H 4.455572 3.666015 2.560171 2.953142 4.407023 18 C 2.945144 2.833911 3.190029 3.484461 3.515163 19 H 3.967803 3.887560 4.277920 4.571194 4.438343 20 H 2.416261 2.889234 3.402587 3.325579 3.660344 21 C 3.485031 3.190277 2.833811 2.945074 4.056670 22 H 4.571766 4.278090 3.887478 3.967879 5.078327 23 H 3.326658 3.403150 2.889246 2.416306 4.424189 6 7 8 9 10 6 H 0.000000 7 O 3.342134 0.000000 8 O 4.533123 2.233960 0.000000 9 O 2.931734 2.233955 4.437559 0.000000 10 C 3.630049 3.707191 3.369160 4.835326 0.000000 11 C 3.279333 4.536987 4.524125 5.164087 1.394369 12 C 2.643950 4.537148 5.164027 4.524473 2.393920 13 C 2.423387 3.707573 4.835688 3.369379 2.710984 14 H 4.407317 4.102949 3.106155 5.595913 1.102248 15 H 3.892952 5.410000 5.117901 6.110043 2.172939 16 H 2.897146 5.410224 6.109865 5.118520 3.394773 17 H 2.503765 4.103610 5.596425 3.106773 3.801540 18 C 4.056536 3.345955 3.472350 4.336711 1.489764 19 H 5.078336 4.388538 4.298463 5.339113 2.118091 20 H 4.423707 2.757645 2.693342 4.173422 2.154481 21 C 3.514962 3.346332 4.337490 3.472037 2.519080 22 H 4.438143 4.389037 5.339927 4.298365 3.258199 23 H 3.660089 2.758500 4.174784 2.692867 3.294776 11 12 13 14 15 11 C 0.000000 12 C 1.396760 0.000000 13 C 2.393943 1.394406 0.000000 14 H 2.172218 3.396819 3.801538 0.000000 15 H 1.099488 2.171140 3.394805 2.516070 0.000000 16 H 2.171141 1.099486 2.172975 4.310784 2.509366 17 H 3.396839 2.172240 1.102246 4.882637 4.310816 18 C 2.494360 2.889266 2.519061 2.206040 3.471520 19 H 2.975402 3.465787 3.258333 2.592767 3.810107 20 H 3.395614 3.838124 3.294610 2.489067 4.313547 21 C 2.889243 2.494352 1.489756 3.506914 3.983812 22 H 3.465568 2.975262 2.118078 4.214567 4.493259 23 H 3.838217 3.395662 2.154472 4.169712 4.935429 16 17 18 19 20 16 H 0.000000 17 H 2.516097 0.000000 18 C 3.983840 3.506894 0.000000 19 H 4.493519 4.214696 1.126166 0.000000 20 H 4.935326 4.169527 1.124019 1.800448 0.000000 21 C 3.471512 2.206043 1.522078 2.170241 2.179859 22 H 3.809978 2.592832 2.170238 2.261178 2.902463 23 H 4.313574 2.489022 2.179877 2.902343 2.291873 21 22 23 21 C 0.000000 22 H 1.126167 0.000000 23 H 1.124016 1.800445 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425201 -1.139757 -0.238387 2 6 0 -0.292146 -0.705134 -1.099770 3 6 0 -0.292031 0.704983 -1.099868 4 6 0 -1.424985 1.139881 -0.238473 5 1 0 0.066074 -1.347133 -1.908004 6 1 0 0.066135 1.346793 -1.908276 7 8 0 -2.077234 0.000142 0.274008 8 8 0 -1.886177 -2.218664 0.098017 9 8 0 -1.885743 2.218895 0.097884 10 6 0 1.370352 -1.355580 0.134628 11 6 0 2.306488 -0.698909 -0.663306 12 6 0 2.306776 0.697850 -0.663739 13 6 0 1.370913 1.355404 0.133852 14 1 0 1.211268 -2.441401 0.031493 15 1 0 2.914794 -1.255561 -1.390614 16 1 0 2.915285 1.253804 -1.391407 17 1 0 1.212323 2.441236 0.030096 18 6 0 0.965647 -0.760659 1.439112 19 1 0 1.692450 -1.130223 2.215919 20 1 0 -0.045275 -1.145166 1.745067 21 6 0 0.966094 0.761419 1.438718 22 1 0 1.693273 1.130955 2.215188 23 1 0 -0.044531 1.146706 1.744664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200803 0.8808515 0.6754120 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5596245809 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: D:\3rdyearlab-mod3\Diels-Alder\Regioselectivity2\MJWTS_exo_guess_optfreq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504198474952E-01 A.U. after 2 cycles Convg = 0.6145D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.39D-09 Max=8.80D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205192 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205185 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677299 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829377 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829380 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.264537 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263260 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263257 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080717 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.148955 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148976 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.080709 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861885 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.859923 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859921 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.861893 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151515 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.897096 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892505 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.151514 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897105 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892502 Mulliken atomic charges: 1 1 C 0.322702 2 C -0.205192 3 C -0.205185 4 C 0.322701 5 H 0.170623 6 H 0.170620 7 O -0.264537 8 O -0.263260 9 O -0.263257 10 C -0.080717 11 C -0.148955 12 C -0.148976 13 C -0.080709 14 H 0.138115 15 H 0.140077 16 H 0.140079 17 H 0.138107 18 C -0.151515 19 H 0.102904 20 H 0.107495 21 C -0.151514 22 H 0.102895 23 H 0.107498 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322702 2 C -0.034569 3 C -0.034565 4 C 0.322701 7 O -0.264537 8 O -0.263260 9 O -0.263257 10 C 0.057399 11 C -0.008877 12 C -0.008897 13 C 0.057399 18 C 0.058883 21 C 0.058880 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.155026 2 C -0.136102 3 C -0.136052 4 C 1.154973 5 H 0.094454 6 H 0.094443 7 O -0.819602 8 O -0.718168 9 O -0.718149 10 C -0.119429 11 C -0.157059 12 C -0.157108 13 C -0.119427 14 H 0.098361 15 H 0.140653 16 H 0.140656 17 H 0.098359 18 C -0.063191 19 H 0.058148 20 H 0.057110 21 C -0.063168 22 H 0.058136 23 H 0.057116 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.155026 2 C -0.041649 3 C -0.041608 4 C 1.154973 5 H 0.000000 6 H 0.000000 7 O -0.819602 8 O -0.718168 9 O -0.718149 10 C -0.021067 11 C -0.016405 12 C -0.016452 13 C -0.021068 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.052067 19 H 0.000000 20 H 0.000000 21 C 0.052084 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2721 Y= -0.0004 Z= -1.7787 Tot= 5.5641 N-N= 4.705596245809D+02 E-N=-8.432707700509D+02 KE=-4.715045874573D+01 Exact polarizability: 112.811 0.002 122.737 -7.069 -0.005 70.265 Approx polarizability: 87.615 0.003 117.866 -8.107 -0.007 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.2261 -1.3848 -0.9516 -0.0047 0.2744 1.2858 Low frequencies --- 2.2998 60.8623 123.8684 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.2261 60.8623 123.8684 Red. masses -- 7.0435 4.4895 7.1638 Frc consts -- 2.7377 0.0098 0.0648 IR Inten -- 96.8899 0.5531 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.00 0.04 0.09 -0.11 -0.07 0.00 2 6 -0.25 0.13 -0.23 -0.01 -0.03 0.03 -0.01 -0.18 0.06 3 6 -0.25 -0.13 -0.23 0.01 -0.03 -0.03 0.01 -0.18 -0.06 4 6 -0.02 0.00 0.01 0.00 0.04 -0.09 0.11 -0.07 0.00 5 1 0.28 -0.12 0.21 -0.07 -0.07 0.04 0.00 -0.26 0.13 6 1 0.28 0.12 0.21 0.07 -0.07 -0.04 0.00 -0.26 -0.13 7 8 -0.01 0.00 0.03 0.00 0.08 0.00 0.00 0.00 0.00 8 8 0.01 0.00 0.00 0.01 0.07 0.19 -0.33 -0.01 -0.11 9 8 0.01 0.00 0.00 -0.01 0.07 -0.19 0.33 -0.01 0.11 10 6 0.32 -0.07 0.16 0.09 -0.04 -0.12 0.15 0.06 0.03 11 6 -0.05 -0.09 0.05 0.04 0.10 -0.07 0.08 0.15 0.02 12 6 -0.05 0.09 0.05 -0.04 0.10 0.07 -0.08 0.15 -0.02 13 6 0.32 0.07 0.16 -0.09 -0.04 0.12 -0.15 0.06 -0.03 14 1 0.04 -0.02 0.05 0.16 -0.04 -0.22 0.30 0.04 0.05 15 1 -0.18 0.05 -0.18 0.07 0.20 -0.13 0.15 0.21 0.04 16 1 -0.18 -0.05 -0.18 -0.07 0.20 0.13 -0.15 0.21 -0.04 17 1 0.04 0.02 0.05 -0.16 -0.04 0.22 -0.30 0.04 -0.05 18 6 0.00 0.00 0.00 0.10 -0.18 -0.05 0.05 0.04 0.00 19 1 -0.07 0.03 0.08 0.19 -0.15 -0.12 0.02 0.09 0.05 20 1 -0.02 -0.01 -0.08 0.16 -0.33 -0.02 0.05 -0.02 -0.06 21 6 0.00 0.00 0.00 -0.10 -0.18 0.05 -0.04 0.04 0.00 22 1 -0.07 -0.03 0.08 -0.19 -0.15 0.12 -0.02 0.09 -0.05 23 1 -0.02 0.01 -0.08 -0.16 -0.33 0.02 -0.05 -0.02 0.06 4 5 6 A A A Frequencies -- 139.2110 167.4983 218.9127 Red. masses -- 8.3664 14.3969 4.4327 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1514 0.3658 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 2 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 3 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 4 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 5 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 6 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 7 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 8 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 9 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 10 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 11 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 12 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 13 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 14 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 15 1 -0.04 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 16 1 -0.05 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 17 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 18 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 19 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 0.11 20 1 -0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 21 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 22 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 23 1 -0.24 0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 7 8 9 A A A Frequencies -- 234.7587 257.8126 359.4434 Red. masses -- 3.8325 1.9112 3.0030 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3474 0.1318 2.8093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.00 -0.01 0.01 0.04 0.00 0.06 2 6 -0.04 0.00 0.02 0.01 -0.01 0.01 0.09 0.00 0.13 3 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 0.09 0.00 0.13 4 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 0.04 0.00 0.06 5 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 0.08 0.01 0.12 6 1 -0.04 0.00 0.02 0.04 -0.01 0.01 0.08 -0.01 0.12 7 8 -0.02 0.00 0.06 0.00 -0.01 0.00 -0.02 0.00 -0.01 8 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 0.03 -0.02 -0.03 9 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 0.03 0.02 -0.03 10 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 0.10 -0.03 0.04 11 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 -0.08 0.00 -0.12 12 6 0.22 0.00 0.08 0.07 -0.02 0.05 -0.08 0.00 -0.12 13 6 0.07 0.00 -0.10 0.09 0.03 0.03 0.10 0.03 0.04 14 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 0.23 -0.06 0.12 15 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 -0.20 0.01 -0.24 16 1 0.39 0.00 0.22 0.16 -0.03 0.12 -0.20 -0.01 -0.24 17 1 0.09 0.00 -0.13 0.15 0.03 0.02 0.23 0.06 0.12 18 6 -0.13 0.00 -0.16 0.13 0.04 0.04 -0.14 0.00 -0.05 19 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 -0.33 0.01 0.12 20 1 -0.15 -0.01 -0.26 0.27 -0.11 0.28 -0.20 0.00 -0.24 21 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 -0.14 0.00 -0.05 22 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 -0.33 -0.01 0.12 23 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 -0.20 0.00 -0.24 10 11 12 A A A Frequencies -- 390.6285 446.5946 500.8269 Red. masses -- 11.0333 7.0443 2.1241 Frc consts -- 0.9919 0.8278 0.3139 IR Inten -- 19.5832 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 -0.12 0.14 0.07 0.26 -0.01 -0.02 -0.04 2 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 0.01 -0.04 3 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 0.01 0.04 4 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 0.01 -0.02 0.04 5 1 0.20 0.02 -0.12 0.10 -0.17 0.34 -0.02 0.07 -0.09 6 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 0.02 0.07 0.09 7 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 -0.02 0.00 8 8 -0.31 0.28 0.25 0.02 -0.01 -0.15 -0.02 0.01 0.03 9 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 0.02 0.01 -0.03 10 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 -0.08 0.03 -0.07 11 6 -0.06 0.00 -0.06 0.04 0.00 0.06 0.13 -0.02 0.13 12 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 -0.13 -0.02 -0.13 13 6 0.04 0.01 0.05 0.10 0.01 0.05 0.08 0.03 0.07 14 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 -0.10 0.03 -0.08 15 1 -0.15 0.00 -0.13 0.14 -0.04 0.18 0.42 -0.06 0.40 16 1 -0.15 0.00 -0.13 -0.14 -0.04 -0.18 -0.42 -0.06 -0.40 17 1 0.12 0.03 0.10 0.02 -0.01 0.05 0.10 0.03 0.08 18 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 0.02 0.00 -0.02 19 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 0.17 0.01 -0.16 20 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 0.08 -0.04 0.11 21 6 -0.03 0.00 0.02 0.05 -0.07 0.00 -0.02 0.00 0.02 22 1 -0.10 0.01 0.08 0.04 -0.14 0.04 -0.17 0.01 0.16 23 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 -0.08 -0.04 -0.11 13 14 15 A A A Frequencies -- 554.9230 581.9279 601.5140 Red. masses -- 6.2300 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4607 0.4703 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 2 6 -0.19 -0.14 0.01 -0.05 -0.01 -0.02 -0.04 -0.01 -0.04 3 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 -0.04 0.01 -0.04 4 6 0.23 0.13 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 5 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 6 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 7 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 8 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 9 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 10 6 0.01 0.00 -0.03 -0.10 0.07 0.12 0.03 0.31 0.04 11 6 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 12 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 13 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 14 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 15 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 16 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 17 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 18 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 19 1 0.05 0.05 -0.07 0.01 -0.14 0.19 -0.22 -0.13 0.24 20 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 21 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 22 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 23 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 16 17 18 A A A Frequencies -- 674.2417 698.0963 734.5366 Red. masses -- 6.7829 12.1763 6.0655 Frc consts -- 1.8167 3.4962 1.9282 IR Inten -- 9.2659 0.8746 4.8187 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.03 0.33 -0.05 0.39 -0.04 0.09 -0.06 0.30 2 6 -0.05 0.03 -0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 3 6 -0.05 -0.03 -0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 4 6 0.27 -0.03 0.33 -0.05 -0.39 -0.04 -0.09 -0.06 -0.30 5 1 -0.29 -0.08 -0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 6 1 -0.29 0.08 -0.12 -0.01 0.25 0.13 0.42 0.22 0.16 7 8 -0.13 0.00 -0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 8 8 -0.05 0.05 -0.08 0.13 0.37 -0.07 -0.09 -0.11 -0.02 9 8 -0.05 -0.05 -0.08 0.13 -0.37 -0.07 0.09 -0.11 0.02 10 6 -0.02 0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 11 6 0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 12 6 0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 13 6 -0.02 -0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 14 1 -0.23 0.17 -0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 15 1 -0.07 -0.06 -0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 16 1 -0.07 0.06 -0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 17 1 -0.23 -0.17 -0.13 -0.01 0.02 0.01 0.12 0.04 0.10 18 6 -0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 19 1 0.05 0.02 -0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 20 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 21 6 -0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 22 1 0.05 -0.02 -0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 23 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 19 20 21 A A A Frequencies -- 771.5517 802.3406 819.7680 Red. masses -- 5.8258 1.1455 1.2140 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5761 72.0842 0.3779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.05 -0.08 -0.01 0.00 -0.01 -0.01 0.00 -0.01 2 6 0.02 0.24 0.23 0.02 0.01 0.03 0.01 0.01 0.02 3 6 -0.02 0.24 -0.23 0.02 -0.01 0.03 0.01 -0.01 0.02 4 6 0.25 -0.05 0.08 -0.01 0.00 -0.01 -0.01 0.00 -0.01 5 1 0.24 0.22 0.34 0.14 0.00 0.09 0.22 -0.04 0.16 6 1 -0.24 0.22 -0.34 0.14 0.00 0.09 0.22 0.04 0.16 7 8 0.00 -0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 8 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.03 0.00 -0.01 0.01 -0.01 0.01 0.03 0.00 11 6 0.04 -0.03 -0.02 0.04 -0.01 0.05 0.01 -0.01 -0.01 12 6 -0.04 -0.03 0.02 0.04 0.01 0.05 0.01 0.01 -0.01 13 6 -0.02 0.03 0.00 -0.01 -0.01 -0.01 0.01 -0.03 0.00 14 1 -0.19 0.06 -0.10 -0.40 0.09 -0.26 0.03 0.03 0.01 15 1 -0.01 -0.01 -0.07 -0.33 0.06 -0.32 -0.05 -0.03 -0.04 16 1 0.01 -0.01 0.07 -0.33 -0.06 -0.32 -0.05 0.03 -0.04 17 1 0.19 0.06 0.10 -0.40 -0.09 -0.26 0.03 -0.03 0.01 18 6 0.02 -0.01 0.00 0.01 -0.01 -0.02 -0.08 0.00 -0.02 19 1 -0.05 -0.02 0.06 -0.06 -0.03 0.03 0.32 0.26 -0.24 20 1 -0.01 -0.03 -0.10 -0.03 0.04 -0.08 0.15 -0.27 0.31 21 6 -0.02 -0.01 0.00 0.01 0.01 -0.02 -0.08 0.00 -0.02 22 1 0.05 -0.02 -0.06 -0.06 0.03 0.03 0.32 -0.26 -0.24 23 1 0.01 -0.03 0.10 -0.03 -0.04 -0.08 0.15 0.27 0.31 22 23 24 A A A Frequencies -- 877.5801 891.9254 971.0771 Red. masses -- 1.5090 1.1532 1.4851 Frc consts -- 0.6847 0.5405 0.8251 IR Inten -- 1.2845 13.6415 1.0173 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 2 6 0.00 -0.04 -0.02 0.00 0.02 0.01 -0.06 0.01 -0.02 3 6 0.00 -0.04 0.02 0.00 -0.02 0.01 0.06 0.01 0.02 4 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 5 1 0.02 -0.07 0.02 0.38 -0.09 0.28 0.41 -0.16 0.32 6 1 -0.02 -0.07 -0.02 0.38 0.09 0.28 -0.41 -0.16 -0.32 7 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 9 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.03 0.08 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.01 11 6 0.08 -0.04 -0.02 -0.05 -0.01 -0.04 0.00 0.03 0.09 12 6 -0.08 -0.04 0.02 -0.05 0.01 -0.04 0.00 0.03 -0.09 13 6 -0.03 0.08 -0.01 -0.01 -0.02 -0.01 -0.01 -0.05 -0.01 14 1 -0.51 0.18 -0.28 -0.24 0.06 -0.09 -0.18 -0.01 -0.15 15 1 -0.05 -0.01 -0.15 0.29 -0.06 0.28 -0.25 0.03 -0.13 16 1 0.05 -0.01 0.15 0.29 0.06 0.28 0.25 0.03 0.13 17 1 0.51 0.18 0.28 -0.24 -0.06 -0.09 0.18 -0.01 0.15 18 6 0.03 -0.02 0.06 0.02 0.01 0.00 -0.02 0.02 -0.07 19 1 -0.14 -0.03 0.19 -0.06 -0.09 0.02 0.11 0.00 -0.18 20 1 -0.03 -0.03 -0.11 -0.04 0.08 -0.07 0.02 0.02 0.05 21 6 -0.03 -0.02 -0.06 0.02 -0.01 0.00 0.02 0.02 0.07 22 1 0.14 -0.03 -0.19 -0.06 0.09 0.02 -0.11 0.00 0.18 23 1 0.03 -0.03 0.11 -0.04 -0.08 -0.07 -0.02 0.02 -0.05 25 26 27 A A A Frequencies -- 976.7565 984.8468 996.8587 Red. masses -- 1.3221 1.4604 2.0543 Frc consts -- 0.7432 0.8345 1.2027 IR Inten -- 0.0540 2.7335 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.01 2 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 3 6 -0.01 0.00 -0.03 0.04 0.00 0.01 0.05 0.01 0.04 4 6 0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 5 1 0.26 -0.17 0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 6 1 0.26 0.17 0.23 -0.24 -0.13 -0.22 -0.29 -0.11 -0.22 7 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.07 0.04 -0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 11 6 0.02 0.00 0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 12 6 0.02 0.00 0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 13 6 -0.07 -0.04 -0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 14 1 0.37 -0.05 0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 15 1 -0.20 0.00 -0.13 0.41 -0.04 0.39 -0.02 -0.11 -0.11 16 1 -0.20 0.00 -0.14 -0.41 -0.04 -0.39 0.02 -0.11 0.11 17 1 0.37 0.05 0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 18 6 0.03 0.03 -0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 19 1 -0.03 -0.15 -0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 20 1 -0.04 0.17 -0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 21 6 0.03 -0.03 -0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 22 1 -0.03 0.15 -0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 23 1 -0.04 -0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 28 29 30 A A A Frequencies -- 1059.1363 1063.8615 1068.9956 Red. masses -- 1.6383 2.0731 2.1180 Frc consts -- 1.0828 1.3824 1.4260 IR Inten -- 0.0564 1.9134 19.0301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 2 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 3 6 0.00 0.00 0.04 -0.01 -0.01 0.04 -0.08 -0.03 0.08 4 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 5 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 6 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 7 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 8 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 9 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 10 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 11 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 12 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 13 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 14 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 15 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 16 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 17 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 18 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 19 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 20 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 21 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 22 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 23 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 31 32 33 A A A Frequencies -- 1095.9769 1099.5865 1101.8411 Red. masses -- 1.1731 5.1449 1.6994 Frc consts -- 0.8302 3.6651 1.2156 IR Inten -- 3.2136 2.8581 9.3848 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 2 6 -0.05 0.03 0.03 0.23 -0.01 -0.20 -0.04 0.02 -0.01 3 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 0.04 0.02 0.01 4 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 5 1 0.32 0.56 -0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 6 1 0.32 -0.56 -0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 7 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 8 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 9 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 0.01 0.00 10 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 11 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 12 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 13 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.06 -0.08 0.08 14 1 0.13 -0.01 -0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 15 1 -0.01 0.00 -0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 16 1 -0.01 0.00 -0.01 0.01 0.03 0.02 -0.15 0.36 0.20 17 1 0.13 0.01 -0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 18 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 0.01 0.10 19 1 0.01 -0.11 -0.04 0.00 0.10 0.04 -0.12 0.17 0.27 20 1 -0.02 0.03 0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 21 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 22 1 0.01 0.11 -0.05 0.00 -0.10 0.04 0.12 0.17 -0.27 23 1 -0.02 -0.03 0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 34 35 36 A A A Frequencies -- 1160.6175 1167.5001 1182.3542 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3466 3.2307 0.6748 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 3 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 4 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.09 -0.03 -0.01 -0.02 0.00 -0.01 -0.08 -0.03 -0.02 6 1 -0.09 0.03 -0.01 0.02 0.00 0.01 -0.08 0.03 -0.02 7 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.03 -0.03 0.01 0.01 0.00 0.01 0.02 0.04 0.04 11 6 0.03 -0.03 -0.03 0.00 0.01 0.00 -0.04 0.02 0.03 12 6 0.03 0.03 -0.03 0.00 0.01 0.00 -0.04 -0.02 0.03 13 6 0.03 0.03 0.01 -0.01 0.00 -0.01 0.02 -0.04 0.04 14 1 -0.12 -0.02 0.08 -0.06 0.00 0.12 0.20 0.05 -0.38 15 1 0.03 -0.01 -0.04 0.01 0.03 -0.01 -0.21 -0.41 0.22 16 1 0.03 0.01 -0.04 -0.01 0.03 0.01 -0.21 0.41 0.22 17 1 -0.12 0.02 0.08 0.06 0.00 -0.12 0.20 -0.06 -0.38 18 6 -0.05 0.00 0.02 0.08 0.00 0.02 0.01 -0.02 -0.05 19 1 0.09 -0.38 -0.29 0.01 -0.51 -0.17 0.05 -0.10 -0.12 20 1 -0.09 0.35 0.30 -0.07 0.41 0.08 -0.02 0.08 -0.01 21 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 0.01 0.02 -0.05 22 1 0.09 0.39 -0.29 -0.02 -0.51 0.17 0.05 0.10 -0.12 23 1 -0.09 -0.35 0.30 0.07 0.41 -0.08 -0.02 -0.08 -0.01 37 38 39 A A A Frequencies -- 1198.6981 1203.0878 1208.2655 Red. masses -- 1.4775 1.5013 2.0273 Frc consts -- 1.2509 1.2803 1.7438 IR Inten -- 92.0452 0.8595 162.7089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 2 6 0.01 -0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 0.02 3 6 -0.01 -0.02 0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 4 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 5 1 0.11 0.12 -0.08 -0.07 -0.01 -0.03 -0.21 -0.21 0.11 6 1 -0.11 0.12 0.08 -0.07 0.01 -0.03 0.21 -0.21 -0.11 7 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 8 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 9 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 10 6 -0.01 -0.01 0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 11 6 0.00 0.02 0.01 -0.07 0.05 0.04 0.00 0.01 0.01 12 6 0.00 0.02 -0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 13 6 0.01 -0.01 -0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 14 1 -0.31 -0.01 0.47 0.11 0.10 -0.22 -0.25 -0.01 0.42 15 1 0.11 0.27 -0.09 0.21 0.55 -0.10 0.10 0.25 -0.09 16 1 -0.11 0.27 0.09 0.21 -0.55 -0.10 -0.10 0.26 0.09 17 1 0.31 -0.01 -0.47 0.11 -0.10 -0.21 0.25 -0.01 -0.42 18 6 -0.01 -0.01 -0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 19 1 0.01 -0.04 -0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 20 1 0.03 -0.18 -0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 21 6 0.01 -0.01 0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 22 1 -0.01 -0.04 0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 23 1 -0.03 -0.18 0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 40 41 42 A A A Frequencies -- 1242.7577 1303.9940 1335.8874 Red. masses -- 1.1072 2.6347 1.3208 Frc consts -- 1.0075 2.6396 1.3887 IR Inten -- 3.2022 0.0543 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 -0.01 0.00 0.01 3 6 -0.01 0.01 0.00 -0.17 0.09 0.16 0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 5 1 0.05 0.00 0.02 -0.21 -0.57 0.21 0.02 0.03 0.00 6 1 0.05 0.00 0.02 0.21 -0.57 -0.21 -0.02 0.03 0.00 7 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 10 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 -0.07 11 6 0.02 0.01 -0.02 0.00 0.01 0.00 0.03 0.06 -0.02 12 6 0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 0.06 0.02 13 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.07 14 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 -0.20 -0.02 0.31 15 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 -0.18 -0.39 0.14 16 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 0.18 -0.39 -0.14 17 1 0.12 0.01 -0.23 0.03 0.00 0.00 0.20 -0.02 -0.31 18 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.01 19 1 -0.07 0.36 0.22 0.02 0.03 0.00 -0.02 0.22 0.12 20 1 -0.06 0.40 0.28 -0.01 0.05 0.02 -0.05 0.23 0.16 21 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 -0.05 0.01 22 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 0.02 0.22 -0.12 23 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 0.05 0.23 -0.16 43 44 45 A A A Frequencies -- 1391.5401 1401.5335 1409.4313 Red. masses -- 8.1494 1.1166 3.5017 Frc consts -- 9.2975 1.2923 4.0984 IR Inten -- 220.4182 5.3834 1.5326 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 6 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 7 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 11 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 12 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 13 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 14 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 15 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 16 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 17 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 18 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 19 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.19 20 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 21 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 22 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 23 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 46 47 48 A A A Frequencies -- 1415.1904 1442.3997 1470.7110 Red. masses -- 1.1212 2.2878 6.0530 Frc consts -- 1.3231 2.8043 7.7140 IR Inten -- 3.2324 2.8766 95.6550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 5 1 0.02 0.01 -0.01 0.02 0.00 0.01 -0.37 0.07 0.07 6 1 0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.37 -0.07 0.07 7 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 10 6 0.00 -0.01 0.00 0.02 -0.08 -0.08 0.02 0.06 -0.18 11 6 0.01 -0.01 -0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 12 6 0.01 0.01 -0.01 -0.03 0.05 0.02 -0.07 0.15 0.06 13 6 0.00 0.01 0.00 -0.02 -0.08 0.08 0.02 -0.06 -0.18 14 1 0.00 -0.01 0.01 -0.05 -0.07 0.02 0.13 0.01 0.11 15 1 0.01 0.00 -0.01 -0.11 -0.23 0.07 0.01 -0.06 0.06 16 1 0.01 0.00 -0.01 0.11 -0.23 -0.07 0.01 0.06 0.06 17 1 0.00 0.01 0.01 0.05 -0.07 -0.02 0.13 -0.01 0.11 18 6 -0.01 -0.04 0.05 -0.05 0.10 0.17 0.00 -0.01 0.06 19 1 0.35 0.25 -0.19 0.15 -0.28 -0.23 -0.04 0.19 0.17 20 1 -0.23 0.24 -0.40 -0.02 -0.33 -0.32 -0.02 0.11 0.08 21 6 -0.01 0.04 0.05 0.05 0.10 -0.17 0.00 0.01 0.06 22 1 0.35 -0.25 -0.19 -0.15 -0.28 0.23 -0.04 -0.19 0.17 23 1 -0.23 -0.24 -0.40 0.02 -0.33 0.32 -0.02 -0.11 0.08 49 50 51 A A A Frequencies -- 1544.1317 1665.6723 1691.7309 Red. masses -- 4.5787 9.5866 8.3909 Frc consts -- 6.4323 15.6709 14.1488 IR Inten -- 1.9064 14.3345 17.1332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 2 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 -0.01 0.01 3 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 0.00 -0.01 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 5 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 6 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 10 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 0.26 0.13 -0.31 11 6 -0.09 0.23 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 12 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 13 6 0.17 -0.01 -0.22 -0.11 0.13 0.17 -0.26 0.13 0.31 14 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 15 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 16 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 17 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 18 6 -0.03 0.03 0.08 0.00 0.02 -0.02 -0.03 0.01 0.08 19 1 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 20 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 21 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 0.01 -0.08 22 1 0.00 -0.08 0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 23 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 52 53 54 A A A Frequencies -- 2098.6479 2176.0246 2980.7346 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3463 202.3483 0.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 2 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 3 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 4 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 5 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 6 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 7 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 8 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 9 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 19 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 20 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 22 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 23 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 55 56 57 A A A Frequencies -- 3003.4096 3071.9457 3073.1820 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0989 11.7116 4.7067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 0.06 0.00 0.02 0.02 0.02 -0.03 -0.01 -0.03 0.03 19 1 -0.34 0.19 -0.39 0.30 -0.13 0.30 -0.30 0.14 -0.30 20 1 -0.38 -0.16 0.14 -0.50 -0.18 0.14 0.49 0.17 -0.13 21 6 0.06 0.00 0.02 0.02 -0.02 -0.03 0.01 -0.03 -0.03 22 1 -0.34 -0.19 -0.39 0.30 0.13 0.29 0.31 0.14 0.31 23 1 -0.38 0.16 0.14 -0.50 0.18 0.13 -0.50 0.18 0.13 58 59 60 A A A Frequencies -- 3165.2180 3166.3854 3186.6631 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6857 4.6789 32.5367 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.04 12 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 13 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 14 1 0.10 0.69 0.07 0.10 0.67 0.07 -0.02 -0.11 -0.01 15 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 16 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 -0.39 -0.35 0.46 17 1 -0.10 0.68 -0.07 0.10 -0.68 0.07 0.02 -0.11 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8632 3224.5093 3230.6049 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2452 46.3256 82.8248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.02 0.02 -0.24 0.41 0.52 -0.23 0.41 0.52 6 1 -0.01 -0.02 0.02 0.24 0.41 -0.52 -0.23 -0.41 0.52 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.14 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 15 1 0.38 -0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 0.01 16 1 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 17 1 -0.02 0.14 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.198772048.859672672.05974 X 1.00000 0.00001 -0.00255 Y -0.00001 1.00000 0.00001 Z 0.00255 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88085 0.67541 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.0 (Joules/Mol) 116.27772 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.57 178.22 200.29 240.99 314.97 (Kelvin) 337.77 370.93 517.16 562.03 642.55 720.58 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.46 1262.64 1283.28 1397.16 1405.33 1416.97 1434.26 1523.86 1530.66 1538.04 1576.86 1582.06 1585.30 1669.87 1679.77 1701.14 1724.66 1730.97 1738.42 1788.05 1876.15 1922.04 2002.11 2016.49 2027.85 2036.14 2075.29 2116.02 2221.66 2396.53 2434.02 3019.48 3130.81 4288.61 4321.23 4419.84 4421.62 4554.04 4555.72 4584.89 4599.57 4639.34 4648.11 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165130D-68 -68.782174 -158.376809 Total V=0 0.281765D+17 16.449887 37.877265 Vib (Bot) 0.173569D-82 -82.760529 -190.563160 Vib (Bot) 1 0.339261D+01 0.530534 1.221599 Vib (Bot) 2 0.164829D+01 0.217035 0.499741 Vib (Bot) 3 0.146094D+01 0.164632 0.379080 Vib (Bot) 4 0.120413D+01 0.080673 0.185756 Vib (Bot) 5 0.903985D+00 -0.043839 -0.100943 Vib (Bot) 6 0.837220D+00 -0.077160 -0.177668 Vib (Bot) 7 0.754191D+00 -0.122519 -0.282110 Vib (Bot) 8 0.510118D+00 -0.292329 -0.673113 Vib (Bot) 9 0.459389D+00 -0.337820 -0.777858 Vib (Bot) 10 0.385048D+00 -0.414485 -0.954388 Vib (Bot) 11 0.327923D+00 -0.484229 -1.114978 Vib (Bot) 12 0.281463D+00 -0.550579 -1.267756 Vib (Bot) 13 0.261352D+00 -0.582775 -1.341888 Vib (Bot) 14 0.247853D+00 -0.605805 -1.394918 Vib (V=0) 0.296164D+03 2.471532 5.690914 Vib (V=0) 1 0.392926D+01 0.594310 1.368450 Vib (V=0) 2 0.222246D+01 0.346834 0.798615 Vib (V=0) 3 0.204413D+01 0.310509 0.714973 Vib (V=0) 4 0.180381D+01 0.256191 0.589902 Vib (V=0) 5 0.153305D+01 0.185556 0.427258 Vib (V=0) 6 0.147516D+01 0.168839 0.388767 Vib (V=0) 7 0.140488D+01 0.147639 0.339950 Vib (V=0) 8 0.121430D+01 0.084325 0.194165 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053493 0.123173 Vib (V=0) 11 0.109794D+01 0.040579 0.093436 Vib (V=0) 12 0.107378D+01 0.030914 0.071183 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024510 0.056437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101868D+07 6.008039 13.834021 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001461 -0.000000295 -0.000000657 2 6 -0.000003846 -0.000001052 0.000006273 3 6 -0.000004310 0.000003072 0.000001102 4 6 0.000000143 0.000000636 -0.000000365 5 1 0.000000975 -0.000000817 -0.000000109 6 1 -0.000000652 -0.000000786 -0.000001502 7 8 -0.000000305 -0.000001162 -0.000000288 8 8 -0.000000743 0.000000081 0.000001573 9 8 -0.000000930 -0.000000006 0.000000196 10 6 0.000010671 0.000006488 0.000003870 11 6 -0.000006024 -0.000010675 -0.000004844 12 6 0.000018849 -0.000009099 0.000014592 13 6 -0.000016679 0.000010808 -0.000018897 14 1 -0.000000375 0.000001276 -0.000001225 15 1 -0.000000011 -0.000000712 -0.000000513 16 1 0.000000518 -0.000000205 0.000000759 17 1 0.000000159 -0.000000806 -0.000001851 18 6 0.000001474 -0.000000069 -0.000000055 19 1 -0.000000043 0.000000150 -0.000000044 20 1 -0.000000230 0.000002284 -0.000001001 21 6 -0.000001686 0.000001495 0.000002641 22 1 0.000000228 -0.000000299 0.000000898 23 1 0.000001356 -0.000000308 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018897 RMS 0.000005218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024740 RMS 0.000002079 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04363 0.00089 0.00232 0.00514 0.00560 Eigenvalues --- 0.00739 0.00814 0.00979 0.01024 0.01115 Eigenvalues --- 0.01119 0.01340 0.01427 0.01519 0.01691 Eigenvalues --- 0.01896 0.02152 0.02239 0.02297 0.02666 Eigenvalues --- 0.02737 0.03073 0.03468 0.03491 0.03686 Eigenvalues --- 0.05052 0.05057 0.05359 0.05913 0.06657 Eigenvalues --- 0.06997 0.07661 0.08356 0.09594 0.10948 Eigenvalues --- 0.11150 0.11699 0.11823 0.14908 0.19746 Eigenvalues --- 0.25197 0.26334 0.26931 0.27947 0.28755 Eigenvalues --- 0.29113 0.30098 0.30423 0.32120 0.32617 Eigenvalues --- 0.34182 0.35184 0.35296 0.36510 0.36667 Eigenvalues --- 0.36926 0.38894 0.48934 0.52915 0.56818 Eigenvalues --- 0.66432 1.17149 1.18055 Eigenvectors required to have negative eigenvalues: R11 R7 R12 R8 R16 1 0.40580 0.40574 0.23318 0.23314 0.18605 R17 D20 D23 D44 D10 1 0.18605 -0.14583 0.14578 0.13416 -0.13414 Angle between quadratic step and forces= 83.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017083 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R2 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 4.56607 0.00000 0.00000 -0.00004 -0.00004 4.56603 R5 2.66473 0.00000 0.00000 -0.00001 -0.00001 2.66472 R6 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R7 4.10150 0.00000 0.00000 -0.00004 -0.00004 4.10145 R8 4.83808 0.00000 0.00000 -0.00003 -0.00003 4.83805 R9 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R10 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R11 4.10140 0.00000 0.00000 0.00005 0.00005 4.10145 R12 4.83802 0.00000 0.00000 0.00003 0.00003 4.83805 R13 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R14 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R15 4.56616 0.00000 0.00000 -0.00012 -0.00012 4.56603 R16 4.57983 0.00000 0.00000 -0.00014 -0.00014 4.57969 R17 4.57954 0.00000 0.00000 0.00015 0.00015 4.57969 R18 2.63498 0.00001 0.00000 0.00001 0.00001 2.63499 R19 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R20 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R21 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R22 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R23 2.63504 -0.00002 0.00000 -0.00006 -0.00006 2.63499 R24 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R25 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R26 2.81523 0.00000 0.00000 0.00001 0.00001 2.81524 R27 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R28 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R29 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R30 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R31 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 A1 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A2 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A3 1.61178 0.00000 0.00000 0.00000 0.00000 1.61178 A4 2.02632 0.00000 0.00000 0.00000 0.00000 2.02631 A5 1.53838 0.00000 0.00000 0.00034 0.00034 1.53872 A6 1.55826 0.00000 0.00000 -0.00027 -0.00027 1.55799 A7 1.86727 0.00000 0.00000 -0.00001 -0.00001 1.86726 A8 2.10157 0.00000 0.00000 -0.00001 -0.00001 2.10155 A9 1.73805 0.00000 0.00000 0.00011 0.00011 1.73816 A10 1.56407 0.00000 0.00000 0.00020 0.00020 1.56427 A11 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A12 1.87514 0.00000 0.00000 0.00003 0.00003 1.87516 A13 2.31605 0.00000 0.00000 0.00003 0.00003 2.31608 A14 1.30347 0.00000 0.00000 -0.00015 -0.00015 1.30332 A15 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A16 2.19877 0.00000 0.00000 0.00001 0.00001 2.19878 A17 1.87518 0.00000 0.00000 -0.00002 -0.00002 1.87516 A18 2.31610 0.00000 0.00000 -0.00002 -0.00002 2.31608 A19 2.10154 0.00000 0.00000 0.00001 0.00001 2.10155 A20 1.73829 0.00000 0.00000 -0.00013 -0.00013 1.73816 A21 1.56448 0.00000 0.00000 -0.00021 -0.00021 1.56427 A22 1.30318 0.00000 0.00000 0.00014 0.00014 1.30331 A23 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A24 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A25 1.61175 0.00000 0.00000 0.00002 0.00002 1.61178 A26 2.02631 0.00000 0.00000 0.00001 0.00001 2.02631 A27 1.53904 0.00000 0.00000 -0.00032 -0.00032 1.53872 A28 1.55779 0.00000 0.00000 0.00020 0.00020 1.55799 A29 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A30 1.61847 0.00000 0.00000 0.00005 0.00005 1.61852 A31 1.74187 0.00000 0.00000 -0.00004 -0.00004 1.74184 A32 1.44784 0.00000 0.00000 0.00016 0.00016 1.44800 A33 1.41709 0.00000 0.00000 -0.00010 -0.00010 1.41699 A34 2.20237 0.00000 0.00000 -0.00004 -0.00004 2.20233 A35 2.10282 0.00000 0.00000 -0.00001 -0.00001 2.10281 A36 2.08909 0.00000 0.00000 -0.00002 -0.00002 2.08907 A37 2.02207 0.00000 0.00000 0.00002 0.00002 2.02209 A38 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A39 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A40 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A41 2.06150 0.00000 0.00000 0.00001 0.00001 2.06152 A42 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A43 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A44 1.61859 0.00000 0.00000 -0.00007 -0.00007 1.61852 A45 1.74183 0.00000 0.00000 0.00001 0.00001 1.74184 A46 1.44817 0.00000 0.00000 -0.00017 -0.00017 1.44800 A47 1.41690 0.00000 0.00000 0.00009 0.00009 1.41699 A48 2.20231 0.00000 0.00000 0.00001 0.00001 2.20233 A49 2.10281 0.00000 0.00000 0.00001 0.00001 2.10281 A50 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A51 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A52 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A53 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92416 A54 1.98126 0.00000 0.00000 0.00000 0.00000 1.98125 A55 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A56 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A57 1.92028 0.00000 0.00000 0.00002 0.00002 1.92031 A58 1.86443 0.00000 0.00000 -0.00005 -0.00005 1.86438 A59 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A60 1.87299 0.00000 0.00000 0.00001 0.00001 1.87300 A61 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92416 A62 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A63 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92031 A64 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A65 1.86430 0.00000 0.00000 0.00007 0.00007 1.86438 D1 -0.00998 0.00000 0.00000 0.00006 0.00006 -0.00992 D2 -2.68171 0.00000 0.00000 0.00012 0.00012 -2.68159 D3 1.93911 0.00000 0.00000 0.00013 0.00013 1.93924 D4 2.34614 0.00000 0.00000 0.00018 0.00018 2.34631 D5 3.12867 0.00000 0.00000 0.00008 0.00008 3.12875 D6 0.45694 0.00000 0.00000 0.00015 0.00015 0.45709 D7 -1.20542 0.00000 0.00000 0.00015 0.00015 -1.20527 D8 -0.79840 0.00000 0.00000 0.00020 0.00020 -0.79820 D9 -1.56062 0.00000 0.00000 -0.00030 -0.00030 -1.56092 D10 2.05084 0.00000 0.00000 -0.00024 -0.00024 2.05060 D11 0.38847 0.00000 0.00000 -0.00023 -0.00023 0.38824 D12 0.79550 0.00000 0.00000 -0.00019 -0.00019 0.79531 D13 0.01617 0.00000 0.00000 -0.00004 -0.00004 0.01613 D14 -3.12310 0.00000 0.00000 -0.00006 -0.00006 -3.12316 D15 1.61915 0.00000 0.00000 0.00007 0.00007 1.61922 D16 0.06966 0.00000 0.00000 0.00040 0.00040 0.07006 D17 -1.83270 0.00000 0.00000 0.00039 0.00039 -1.83231 D18 2.42342 0.00000 0.00000 0.00039 0.00039 2.42381 D19 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D20 -2.63784 0.00000 0.00000 -0.00013 -0.00013 -2.63797 D21 1.85326 0.00000 0.00000 -0.00020 -0.00020 1.85306 D22 1.84726 0.00000 0.00000 -0.00036 -0.00036 1.84690 D23 2.63809 0.00000 0.00000 -0.00012 -0.00012 2.63797 D24 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D25 -1.79189 0.00000 0.00000 -0.00027 -0.00027 -1.79216 D26 -1.79789 0.00000 0.00000 -0.00043 -0.00043 -1.79831 D27 -1.85288 0.00000 0.00000 -0.00018 -0.00018 -1.85306 D28 1.79242 0.00000 0.00000 -0.00026 -0.00026 1.79216 D29 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D30 -0.00567 0.00000 0.00000 -0.00049 -0.00049 -0.00616 D31 -1.84654 0.00000 0.00000 -0.00035 -0.00035 -1.84690 D32 1.79875 0.00000 0.00000 -0.00043 -0.00043 1.79831 D33 0.00666 0.00000 0.00000 -0.00050 -0.00050 0.00616 D34 0.00066 0.00000 0.00000 -0.00066 -0.00066 0.00000 D35 -2.97937 0.00000 0.00000 0.00026 0.00026 -2.97911 D36 -0.87158 0.00000 0.00000 0.00024 0.00024 -0.87134 D37 -1.03645 0.00000 0.00000 0.00030 0.00030 -1.03615 D38 1.07134 0.00000 0.00000 0.00028 0.00028 1.07162 D39 0.00989 0.00000 0.00000 0.00003 0.00003 0.00992 D40 -3.12875 0.00000 0.00000 0.00001 0.00001 -3.12875 D41 1.56122 0.00000 0.00000 -0.00030 -0.00030 1.56093 D42 2.68148 0.00000 0.00000 0.00010 0.00010 2.68159 D43 -0.45717 0.00000 0.00000 0.00008 0.00008 -0.45709 D44 -2.05037 0.00000 0.00000 -0.00022 -0.00022 -2.05060 D45 -1.93934 0.00000 0.00000 0.00009 0.00009 -1.93924 D46 1.20520 0.00000 0.00000 0.00007 0.00007 1.20527 D47 -0.38801 0.00000 0.00000 -0.00023 -0.00023 -0.38824 D48 -2.34645 0.00000 0.00000 0.00014 0.00014 -2.34632 D49 0.79809 0.00000 0.00000 0.00011 0.00011 0.79820 D50 -0.79512 0.00000 0.00000 -0.00019 -0.00019 -0.79531 D51 1.03587 0.00000 0.00000 0.00028 0.00028 1.03615 D52 -1.07190 0.00000 0.00000 0.00028 0.00028 -1.07162 D53 2.97886 0.00000 0.00000 0.00024 0.00024 2.97911 D54 0.87110 0.00000 0.00000 0.00024 0.00024 0.87134 D55 -0.01614 0.00000 0.00000 0.00001 0.00001 -0.01613 D56 3.12313 0.00000 0.00000 0.00003 0.00003 3.12316 D57 -1.61931 0.00000 0.00000 0.00009 0.00009 -1.61922 D58 -0.07044 0.00000 0.00000 0.00038 0.00038 -0.07006 D59 1.83194 0.00000 0.00000 0.00037 0.00037 1.83231 D60 -2.42418 0.00000 0.00000 0.00038 0.00038 -2.42381 D61 1.19643 0.00000 0.00000 -0.00001 -0.00001 1.19642 D62 -1.77604 0.00000 0.00000 -0.00001 -0.00001 -1.77605 D63 1.63271 0.00000 0.00000 0.00004 0.00004 1.63276 D64 -1.33976 0.00000 0.00000 0.00005 0.00005 -1.33971 D65 2.94902 0.00000 0.00000 0.00002 0.00002 2.94904 D66 -0.02345 0.00000 0.00000 0.00003 0.00003 -0.02342 D67 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D68 2.71104 0.00000 0.00000 0.00001 0.00001 2.71104 D69 3.02471 0.00000 0.00000 0.00008 0.00008 3.02479 D70 1.01155 0.00000 0.00000 0.00009 0.00009 1.01165 D71 -1.15188 0.00000 0.00000 0.00007 0.00007 -1.15180 D72 2.93483 0.00000 0.00000 -0.00006 -0.00006 2.93477 D73 0.92168 0.00000 0.00000 -0.00005 -0.00005 0.92163 D74 -1.24175 0.00000 0.00000 -0.00007 -0.00007 -1.24182 D75 -1.53286 0.00000 0.00000 0.00011 0.00011 -1.53274 D76 2.73717 0.00000 0.00000 0.00013 0.00013 2.73730 D77 0.57374 0.00000 0.00000 0.00011 0.00011 0.57385 D78 1.21981 0.00000 0.00000 0.00009 0.00009 1.21990 D79 -0.79334 0.00000 0.00000 0.00010 0.00010 -0.79324 D80 -2.95677 0.00000 0.00000 0.00008 0.00008 -2.95669 D81 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D82 -2.97309 0.00000 0.00000 -0.00003 -0.00003 -2.97312 D83 2.97316 0.00000 0.00000 -0.00004 -0.00004 2.97312 D84 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D85 -1.19641 0.00000 0.00000 -0.00001 -0.00001 -1.19642 D86 -1.63280 0.00000 0.00000 0.00004 0.00004 -1.63276 D87 -2.94909 0.00000 0.00000 0.00005 0.00005 -2.94904 D88 0.59972 0.00000 0.00000 -0.00004 -0.00004 0.59968 D89 1.77606 0.00000 0.00000 -0.00002 -0.00002 1.77605 D90 1.33968 0.00000 0.00000 0.00003 0.00003 1.33971 D91 0.02338 0.00000 0.00000 0.00004 0.00004 0.02342 D92 -2.71099 0.00000 0.00000 -0.00005 -0.00005 -2.71104 D93 1.15172 0.00000 0.00000 0.00008 0.00008 1.15180 D94 -3.02488 0.00000 0.00000 0.00009 0.00009 -3.02479 D95 -1.01173 0.00000 0.00000 0.00009 0.00009 -1.01165 D96 1.24188 0.00000 0.00000 -0.00006 -0.00006 1.24182 D97 -2.93472 0.00000 0.00000 -0.00005 -0.00005 -2.93477 D98 -0.92157 0.00000 0.00000 -0.00005 -0.00005 -0.92163 D99 -0.57400 0.00000 0.00000 0.00015 0.00015 -0.57385 D100 1.53258 0.00000 0.00000 0.00016 0.00016 1.53274 D101 -2.73745 0.00000 0.00000 0.00016 0.00016 -2.73730 D102 2.95662 0.00000 0.00000 0.00007 0.00007 2.95669 D103 -1.21998 0.00000 0.00000 0.00008 0.00008 -1.21990 D104 0.79317 0.00000 0.00000 0.00007 0.00007 0.79324 D105 -0.74046 0.00000 0.00000 -0.00027 -0.00027 -0.74073 D106 -2.76490 0.00000 0.00000 -0.00026 -0.00026 -2.76516 D107 1.45782 0.00000 0.00000 -0.00027 -0.00027 1.45755 D108 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D109 -2.08818 0.00000 0.00000 -0.00020 -0.00020 -2.08838 D110 2.16573 0.00000 0.00000 -0.00019 -0.00019 2.16554 D111 2.08857 0.00000 0.00000 -0.00019 -0.00019 2.08838 D112 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D113 -2.02907 0.00000 0.00000 -0.00020 -0.00020 -2.02927 D114 -2.16536 0.00000 0.00000 -0.00018 -0.00018 -2.16554 D115 2.02946 0.00000 0.00000 -0.00020 -0.00020 2.02927 D116 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D117 0.74097 0.00000 0.00000 -0.00024 -0.00024 0.74073 D118 -1.45730 0.00000 0.00000 -0.00024 -0.00024 -1.45755 D119 2.76540 0.00000 0.00000 -0.00024 -0.00024 2.76516 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000876 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-3.890171D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4096 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2205 -DE/DX = 0.0 ! ! R4 R(1,20) 2.4163 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0926 -DE/DX = 0.0 ! ! R7 R(2,10) 2.1704 -DE/DX = 0.0 ! ! R8 R(2,14) 2.5602 -DE/DX = 0.0 ! ! R9 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0926 -DE/DX = 0.0 ! ! R11 R(3,13) 2.1704 -DE/DX = 0.0 ! ! R12 R(3,17) 2.5602 -DE/DX = 0.0 ! ! R13 R(4,7) 1.4096 -DE/DX = 0.0 ! ! R14 R(4,9) 1.2205 -DE/DX = 0.0 ! ! R15 R(4,23) 2.4163 -DE/DX = 0.0 ! ! R16 R(5,10) 2.4235 -DE/DX = 0.0 ! ! R17 R(6,13) 2.4234 -DE/DX = 0.0 ! ! R18 R(10,11) 1.3944 -DE/DX = 0.0 ! ! R19 R(10,14) 1.1022 -DE/DX = 0.0 ! ! R20 R(10,18) 1.4898 -DE/DX = 0.0 ! ! R21 R(11,12) 1.3968 -DE/DX = 0.0 ! ! R22 R(11,15) 1.0995 -DE/DX = 0.0 ! ! R23 R(12,13) 1.3944 -DE/DX = 0.0 ! ! R24 R(12,16) 1.0995 -DE/DX = 0.0 ! ! R25 R(13,17) 1.1022 -DE/DX = 0.0 ! ! R26 R(13,21) 1.4898 -DE/DX = 0.0 ! ! R27 R(18,19) 1.1262 -DE/DX = 0.0 ! ! R28 R(18,20) 1.124 -DE/DX = 0.0 ! ! R29 R(18,21) 1.5221 -DE/DX = 0.0 ! ! R30 R(21,22) 1.1262 -DE/DX = 0.0 ! ! R31 R(21,23) 1.124 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.0508 -DE/DX = 0.0 ! ! A2 A(2,1,8) 134.8496 -DE/DX = 0.0 ! ! A3 A(2,1,20) 92.3482 -DE/DX = 0.0 ! ! A4 A(7,1,8) 116.0994 -DE/DX = 0.0 ! ! A5 A(7,1,20) 88.1428 -DE/DX = 0.0 ! ! A6 A(8,1,20) 89.2818 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.9868 -DE/DX = 0.0 ! ! A8 A(1,2,5) 120.4109 -DE/DX = 0.0 ! ! A9 A(1,2,10) 99.583 -DE/DX = 0.0 ! ! A10 A(1,2,14) 89.6147 -DE/DX = 0.0 ! ! A11 A(3,2,5) 125.9814 -DE/DX = 0.0 ! ! A12 A(3,2,10) 107.4374 -DE/DX = 0.0 ! ! A13 A(3,2,14) 132.6999 -DE/DX = 0.0 ! ! A14 A(5,2,14) 74.6831 -DE/DX = 0.0 ! ! A15 A(2,3,4) 106.9855 -DE/DX = 0.0 ! ! A16 A(2,3,6) 125.9802 -DE/DX = 0.0 ! ! A17 A(2,3,13) 107.4399 -DE/DX = 0.0 ! ! A18 A(2,3,17) 132.7028 -DE/DX = 0.0 ! ! A19 A(4,3,6) 120.4093 -DE/DX = 0.0 ! ! A20 A(4,3,13) 99.5964 -DE/DX = 0.0 ! ! A21 A(4,3,17) 89.638 -DE/DX = 0.0 ! ! A22 A(6,3,17) 74.6665 -DE/DX = 0.0 ! ! A23 A(3,4,7) 109.0511 -DE/DX = 0.0 ! ! A24 A(3,4,9) 134.8499 -DE/DX = 0.0 ! ! A25 A(3,4,23) 92.3467 -DE/DX = 0.0 ! ! A26 A(7,4,9) 116.0989 -DE/DX = 0.0 ! ! A27 A(7,4,23) 88.1806 -DE/DX = 0.0 ! ! A28 A(9,4,23) 89.2549 -DE/DX = 0.0 ! ! A29 A(1,7,4) 107.9172 -DE/DX = 0.0 ! ! A30 A(2,10,11) 92.7316 -DE/DX = 0.0 ! ! A31 A(2,10,18) 99.802 -DE/DX = 0.0 ! ! A32 A(5,10,11) 82.9553 -DE/DX = 0.0 ! ! A33 A(5,10,14) 81.1934 -DE/DX = 0.0 ! ! A34 A(5,10,18) 126.1867 -DE/DX = 0.0 ! ! A35 A(11,10,14) 120.4827 -DE/DX = 0.0 ! ! A36 A(11,10,18) 119.6961 -DE/DX = 0.0 ! ! A37 A(14,10,18) 115.856 -DE/DX = 0.0 ! ! A38 A(10,11,12) 118.1161 -DE/DX = 0.0 ! ! A39 A(10,11,15) 120.7676 -DE/DX = 0.0 ! ! A40 A(12,11,15) 120.3954 -DE/DX = 0.0 ! ! A41 A(11,12,13) 118.1155 -DE/DX = 0.0 ! ! A42 A(11,12,16) 120.3956 -DE/DX = 0.0 ! ! A43 A(13,12,16) 120.768 -DE/DX = 0.0 ! ! A44 A(3,13,12) 92.7386 -DE/DX = 0.0 ! ! A45 A(3,13,21) 99.7994 -DE/DX = 0.0 ! ! A46 A(6,13,12) 82.9738 -DE/DX = 0.0 ! ! A47 A(6,13,17) 81.1825 -DE/DX = 0.0 ! ! A48 A(6,13,21) 126.1833 -DE/DX = 0.0 ! ! A49 A(12,13,17) 120.4819 -DE/DX = 0.0 ! ! A50 A(12,13,21) 119.6936 -DE/DX = 0.0 ! ! A51 A(17,13,21) 115.857 -DE/DX = 0.0 ! ! A52 A(10,18,19) 107.315 -DE/DX = 0.0 ! ! A53 A(10,18,20) 110.2466 -DE/DX = 0.0 ! ! A54 A(10,18,21) 113.5177 -DE/DX = 0.0 ! ! A55 A(19,18,20) 106.2857 -DE/DX = 0.0 ! ! A56 A(19,18,21) 109.1566 -DE/DX = 0.0 ! ! A57 A(20,18,21) 110.0242 -DE/DX = 0.0 ! ! A58 A(1,20,18) 106.8239 -DE/DX = 0.0 ! ! A59 A(13,21,18) 113.5169 -DE/DX = 0.0 ! ! A60 A(13,21,22) 107.3145 -DE/DX = 0.0 ! ! A61 A(13,21,23) 110.2466 -DE/DX = 0.0 ! ! A62 A(18,21,22) 109.1563 -DE/DX = 0.0 ! ! A63 A(18,21,23) 110.0258 -DE/DX = 0.0 ! ! A64 A(22,21,23) 106.2856 -DE/DX = 0.0 ! ! A65 A(4,23,21) 106.8167 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -0.572 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -153.6506 -DE/DX = 0.0 ! ! D3 D(7,1,2,10) 111.1031 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) 134.4239 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 179.2593 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) 26.1807 -DE/DX = 0.0 ! ! D7 D(8,1,2,10) -69.0656 -DE/DX = 0.0 ! ! D8 D(8,1,2,14) -45.7447 -DE/DX = 0.0 ! ! D9 D(20,1,2,3) -89.4171 -DE/DX = 0.0 ! ! D10 D(20,1,2,5) 117.5043 -DE/DX = 0.0 ! ! D11 D(20,1,2,10) 22.258 -DE/DX = 0.0 ! ! D12 D(20,1,2,14) 45.5788 -DE/DX = 0.0 ! ! D13 D(2,1,7,4) 0.9266 -DE/DX = 0.0 ! ! D14 D(8,1,7,4) -178.9403 -DE/DX = 0.0 ! ! D15 D(20,1,7,4) 92.7703 -DE/DX = 0.0 ! ! D16 D(2,1,20,18) 3.991 -DE/DX = 0.0 ! ! D17 D(7,1,20,18) -105.0062 -DE/DX = 0.0 ! ! D18 D(8,1,20,18) 138.8515 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 0.0031 -DE/DX = 0.0 ! ! D20 D(1,2,3,6) -151.137 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) 106.1837 -DE/DX = 0.0 ! ! D22 D(1,2,3,17) 105.8401 -DE/DX = 0.0 ! ! D23 D(5,2,3,4) 151.1517 -DE/DX = 0.0 ! ! D24 D(5,2,3,6) 0.0116 -DE/DX = 0.0 ! ! D25 D(5,2,3,13) -102.6677 -DE/DX = 0.0 ! ! D26 D(5,2,3,17) -103.0113 -DE/DX = 0.0 ! ! D27 D(10,2,3,4) -106.162 -DE/DX = 0.0 ! ! D28 D(10,2,3,6) 102.698 -DE/DX = 0.0 ! ! D29 D(10,2,3,13) 0.0186 -DE/DX = 0.0 ! ! D30 D(10,2,3,17) -0.325 -DE/DX = 0.0 ! ! D31 D(14,2,3,4) -105.7992 -DE/DX = 0.0 ! ! D32 D(14,2,3,6) 103.0607 -DE/DX = 0.0 ! ! D33 D(14,2,3,13) 0.3814 -DE/DX = 0.0 ! ! D34 D(14,2,3,17) 0.0378 -DE/DX = 0.0 ! ! D35 D(1,2,10,11) -170.705 -DE/DX = 0.0 ! ! D36 D(1,2,10,18) -49.9377 -DE/DX = 0.0 ! ! D37 D(3,2,10,11) -59.3844 -DE/DX = 0.0 ! ! D38 D(3,2,10,18) 61.383 -DE/DX = 0.0 ! ! D39 D(2,3,4,7) 0.5668 -DE/DX = 0.0 ! ! D40 D(2,3,4,9) -179.2644 -DE/DX = 0.0 ! ! D41 D(2,3,4,23) 89.4515 -DE/DX = 0.0 ! ! D42 D(6,3,4,7) 153.6376 -DE/DX = 0.0 ! ! D43 D(6,3,4,9) -26.1937 -DE/DX = 0.0 ! ! D44 D(6,3,4,23) -117.4777 -DE/DX = 0.0 ! ! D45 D(13,3,4,7) -111.1159 -DE/DX = 0.0 ! ! D46 D(13,3,4,9) 69.0528 -DE/DX = 0.0 ! ! D47 D(13,3,4,23) -22.2312 -DE/DX = 0.0 ! ! D48 D(17,3,4,7) -134.4417 -DE/DX = 0.0 ! ! D49 D(17,3,4,9) 45.727 -DE/DX = 0.0 ! ! D50 D(17,3,4,23) -45.5571 -DE/DX = 0.0 ! ! D51 D(2,3,13,12) 59.3508 -DE/DX = 0.0 ! ! D52 D(2,3,13,21) -61.4152 -DE/DX = 0.0 ! ! D53 D(4,3,13,12) 170.6763 -DE/DX = 0.0 ! ! D54 D(4,3,13,21) 49.9102 -DE/DX = 0.0 ! ! D55 D(3,4,7,1) -0.9247 -DE/DX = 0.0 ! ! D56 D(9,4,7,1) 178.9421 -DE/DX = 0.0 ! ! D57 D(23,4,7,1) -92.7798 -DE/DX = 0.0 ! ! D58 D(3,4,23,21) -4.0361 -DE/DX = 0.0 ! ! D59 D(7,4,23,21) 104.9627 -DE/DX = 0.0 ! ! D60 D(9,4,23,21) -138.8955 -DE/DX = 0.0 ! ! D61 D(2,10,11,12) 68.5504 -DE/DX = 0.0 ! ! D62 D(2,10,11,15) -101.7594 -DE/DX = 0.0 ! ! D63 D(5,10,11,12) 93.5474 -DE/DX = 0.0 ! ! D64 D(5,10,11,15) -76.7623 -DE/DX = 0.0 ! ! D65 D(14,10,11,12) 168.9664 -DE/DX = 0.0 ! ! D66 D(14,10,11,15) -1.3434 -DE/DX = 0.0 ! ! D67 D(18,10,11,12) -34.3593 -DE/DX = 0.0 ! ! D68 D(18,10,11,15) 155.3309 -DE/DX = 0.0 ! ! D69 D(2,10,18,19) 173.3031 -DE/DX = 0.0 ! ! D70 D(2,10,18,20) 57.9577 -DE/DX = 0.0 ! ! D71 D(2,10,18,21) -65.9976 -DE/DX = 0.0 ! ! D72 D(5,10,18,19) 168.1536 -DE/DX = 0.0 ! ! D73 D(5,10,18,20) 52.8082 -DE/DX = 0.0 ! ! D74 D(5,10,18,21) -71.1471 -DE/DX = 0.0 ! ! D75 D(11,10,18,19) -87.8264 -DE/DX = 0.0 ! ! D76 D(11,10,18,20) 156.8283 -DE/DX = 0.0 ! ! D77 D(11,10,18,21) 32.873 -DE/DX = 0.0 ! ! D78 D(14,10,18,19) 69.8902 -DE/DX = 0.0 ! ! D79 D(14,10,18,20) -45.4551 -DE/DX = 0.0 ! ! D80 D(14,10,18,21) -169.4105 -DE/DX = 0.0 ! ! D81 D(10,11,12,13) 0.0023 -DE/DX = 0.0 ! ! D82 D(10,11,12,16) -170.3455 -DE/DX = 0.0 ! ! D83 D(15,11,12,13) 170.3496 -DE/DX = 0.0 ! ! D84 D(15,11,12,16) 0.0018 -DE/DX = 0.0 ! ! D85 D(11,12,13,3) -68.5493 -DE/DX = 0.0 ! ! D86 D(11,12,13,6) -93.5525 -DE/DX = 0.0 ! ! D87 D(11,12,13,17) -168.9706 -DE/DX = 0.0 ! ! D88 D(11,12,13,21) 34.3612 -DE/DX = 0.0 ! ! D89 D(16,12,13,3) 101.761 -DE/DX = 0.0 ! ! D90 D(16,12,13,6) 76.7578 -DE/DX = 0.0 ! ! D91 D(16,12,13,17) 1.3396 -DE/DX = 0.0 ! ! D92 D(16,12,13,21) -155.3286 -DE/DX = 0.0 ! ! D93 D(3,13,21,18) 65.9889 -DE/DX = 0.0 ! ! D94 D(3,13,21,22) -173.3129 -DE/DX = 0.0 ! ! D95 D(3,13,21,23) -57.968 -DE/DX = 0.0 ! ! D96 D(6,13,21,18) 71.1546 -DE/DX = 0.0 ! ! D97 D(6,13,21,22) -168.1473 -DE/DX = 0.0 ! ! D98 D(6,13,21,23) -52.8023 -DE/DX = 0.0 ! ! D99 D(12,13,21,18) -32.8877 -DE/DX = 0.0 ! ! D100 D(12,13,21,22) 87.8104 -DE/DX = 0.0 ! ! D101 D(12,13,21,23) -156.8446 -DE/DX = 0.0 ! ! D102 D(17,13,21,18) 169.4019 -DE/DX = 0.0 ! ! D103 D(17,13,21,22) -69.8999 -DE/DX = 0.0 ! ! D104 D(17,13,21,23) 45.445 -DE/DX = 0.0 ! ! D105 D(10,18,20,1) -42.425 -DE/DX = 0.0 ! ! D106 D(19,18,20,1) -158.417 -DE/DX = 0.0 ! ! D107 D(21,18,20,1) 83.5268 -DE/DX = 0.0 ! ! D108 D(10,18,21,13) 0.0103 -DE/DX = 0.0 ! ! D109 D(10,18,21,22) -119.6442 -DE/DX = 0.0 ! ! D110 D(10,18,21,23) 124.0872 -DE/DX = 0.0 ! ! D111 D(19,18,21,13) 119.6661 -DE/DX = 0.0 ! ! D112 D(19,18,21,22) 0.0117 -DE/DX = 0.0 ! ! D113 D(19,18,21,23) -116.257 -DE/DX = 0.0 ! ! D114 D(20,18,21,13) -124.0658 -DE/DX = 0.0 ! ! D115 D(20,18,21,22) 116.2797 -DE/DX = 0.0 ! ! D116 D(20,18,21,23) 0.011 -DE/DX = 0.0 ! ! D117 D(13,21,23,4) 42.4546 -DE/DX = 0.0 ! ! D118 D(18,21,23,4) -83.4973 -DE/DX = 0.0 ! ! 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BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 14:38:24 2011.