Entering Link 1 = C:\G09W\l1.exe PID= 4964. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 15-Dec-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Diels-Alder\ selectivity\CORRECTED\lkr_exo_optfreq_CORR.chk ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq am1 geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- Exo frozen opt & freq CORR -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.96241 0.76092 1.43893 C 1.38448 1.35938 0.14253 C 2.29573 0.70345 -0.666 C 2.29565 -0.70385 -0.66589 C 1.38433 -1.35954 0.14275 C 0.96238 -0.76084 1.43907 H 1.21698 2.44401 0.03913 H 1.68134 1.1295 2.22395 H -0.05076 1.14607 1.73631 H 2.88574 -1.2508 -1.41541 H 1.21669 -2.44417 0.03953 H -0.05078 -1.14586 1.73657 H 1.68136 -1.12929 2.22411 H 2.88592 1.25022 -1.41557 C -0.29935 -0.69943 -1.11004 C -0.29923 0.69924 -1.1102 H 0.09017 -1.35591 -1.89103 H 0.09041 1.35547 -1.89134 C -1.42349 -1.13927 -0.23762 C -1.42315 1.13948 -0.23774 O -1.88106 2.2196 0.09757 O -1.88165 -2.21933 0.09756 O -2.07299 0.00018 0.27975 The following ModRedundant input section has been read: B 5 15 D B 2 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4889 estimate D2E/DX2 ! ! R2 R(1,6) 1.5218 estimate D2E/DX2 ! ! R3 R(1,8) 1.1265 estimate D2E/DX2 ! ! R4 R(1,9) 1.124 estimate D2E/DX2 ! ! R5 R(1,16) 2.8449 estimate D2E/DX2 ! ! R6 R(2,3) 1.3836 estimate D2E/DX2 ! ! R7 R(2,7) 1.1024 estimate D2E/DX2 ! ! R8 R(2,16) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R9 R(2,18) 2.4107 estimate D2E/DX2 ! ! R10 R(2,20) 2.8418 estimate D2E/DX2 ! ! R11 R(3,4) 1.4073 estimate D2E/DX2 ! ! R12 R(3,14) 1.0996 estimate D2E/DX2 ! ! R13 R(3,16) 2.6327 estimate D2E/DX2 ! ! R14 R(3,18) 2.6058 estimate D2E/DX2 ! ! R15 R(4,5) 1.3836 estimate D2E/DX2 ! ! R16 R(4,10) 1.0996 estimate D2E/DX2 ! ! R17 R(4,15) 2.6327 estimate D2E/DX2 ! ! R18 R(4,17) 2.6058 estimate D2E/DX2 ! ! R19 R(5,6) 1.4889 estimate D2E/DX2 ! ! R20 R(5,11) 1.1024 estimate D2E/DX2 ! ! R21 R(5,15) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R22 R(5,17) 2.4106 estimate D2E/DX2 ! ! R23 R(5,19) 2.842 estimate D2E/DX2 ! ! R24 R(6,12) 1.1239 estimate D2E/DX2 ! ! R25 R(6,13) 1.1265 estimate D2E/DX2 ! ! R26 R(6,15) 2.8449 estimate D2E/DX2 ! ! R27 R(7,16) 2.5815 estimate D2E/DX2 ! ! R28 R(9,20) 2.4042 estimate D2E/DX2 ! ! R29 R(9,21) 2.681 estimate D2E/DX2 ! ! R30 R(9,23) 2.743 estimate D2E/DX2 ! ! R31 R(11,15) 2.5815 estimate D2E/DX2 ! ! R32 R(12,19) 2.4045 estimate D2E/DX2 ! ! R33 R(12,22) 2.6816 estimate D2E/DX2 ! ! R34 R(12,23) 2.7432 estimate D2E/DX2 ! ! R35 R(15,16) 1.3987 estimate D2E/DX2 ! ! R36 R(15,17) 1.0921 estimate D2E/DX2 ! ! R37 R(15,19) 1.4894 estimate D2E/DX2 ! ! R38 R(16,18) 1.0921 estimate D2E/DX2 ! ! R39 R(16,20) 1.4894 estimate D2E/DX2 ! ! R40 R(19,22) 1.2202 estimate D2E/DX2 ! ! R41 R(19,23) 1.4099 estimate D2E/DX2 ! ! R42 R(20,21) 1.2201 estimate D2E/DX2 ! ! R43 R(20,23) 1.41 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.7042 estimate D2E/DX2 ! ! A2 A(2,1,8) 107.1177 estimate D2E/DX2 ! ! A3 A(2,1,9) 110.3752 estimate D2E/DX2 ! ! A4 A(6,1,8) 109.0953 estimate D2E/DX2 ! ! A5 A(6,1,9) 110.0369 estimate D2E/DX2 ! ! A6 A(6,1,16) 88.7618 estimate D2E/DX2 ! ! A7 A(8,1,9) 106.1891 estimate D2E/DX2 ! ! A8 A(8,1,16) 156.1403 estimate D2E/DX2 ! ! A9 A(9,1,16) 81.0682 estimate D2E/DX2 ! ! A10 A(1,2,3) 120.3283 estimate D2E/DX2 ! ! A11 A(1,2,7) 115.7262 estimate D2E/DX2 ! ! A12 A(1,2,18) 125.5755 estimate D2E/DX2 ! ! A13 A(1,2,20) 78.7754 estimate D2E/DX2 ! ! A14 A(3,2,7) 120.7779 estimate D2E/DX2 ! ! A15 A(3,2,20) 122.3994 estimate D2E/DX2 ! ! A16 A(7,2,18) 80.8446 estimate D2E/DX2 ! ! A17 A(7,2,20) 85.0356 estimate D2E/DX2 ! ! A18 A(18,2,20) 49.9552 estimate D2E/DX2 ! ! A19 A(2,3,4) 118.2934 estimate D2E/DX2 ! ! A20 A(2,3,14) 121.0721 estimate D2E/DX2 ! ! A21 A(4,3,14) 119.823 estimate D2E/DX2 ! ! A22 A(4,3,16) 89.9055 estimate D2E/DX2 ! ! A23 A(4,3,18) 104.4895 estimate D2E/DX2 ! ! A24 A(14,3,16) 114.5075 estimate D2E/DX2 ! ! A25 A(14,3,18) 90.5314 estimate D2E/DX2 ! ! A26 A(3,4,5) 118.2934 estimate D2E/DX2 ! ! A27 A(3,4,10) 119.8226 estimate D2E/DX2 ! ! A28 A(3,4,15) 89.9066 estimate D2E/DX2 ! ! A29 A(3,4,17) 104.4923 estimate D2E/DX2 ! ! A30 A(5,4,10) 121.0724 estimate D2E/DX2 ! ! A31 A(10,4,15) 114.5064 estimate D2E/DX2 ! ! A32 A(10,4,17) 90.5308 estimate D2E/DX2 ! ! A33 A(4,5,6) 120.3276 estimate D2E/DX2 ! ! A34 A(4,5,11) 120.7785 estimate D2E/DX2 ! ! A35 A(4,5,19) 122.397 estimate D2E/DX2 ! ! A36 A(6,5,11) 115.7259 estimate D2E/DX2 ! ! A37 A(6,5,17) 125.5763 estimate D2E/DX2 ! ! A38 A(6,5,19) 78.7776 estimate D2E/DX2 ! ! A39 A(11,5,17) 80.8419 estimate D2E/DX2 ! ! A40 A(11,5,19) 85.0367 estimate D2E/DX2 ! ! A41 A(17,5,19) 49.952 estimate D2E/DX2 ! ! A42 A(1,6,5) 113.7044 estimate D2E/DX2 ! ! A43 A(1,6,12) 110.0358 estimate D2E/DX2 ! ! A44 A(1,6,13) 109.095 estimate D2E/DX2 ! ! A45 A(1,6,15) 88.7591 estimate D2E/DX2 ! ! A46 A(5,6,12) 110.3749 estimate D2E/DX2 ! ! A47 A(5,6,13) 107.118 estimate D2E/DX2 ! ! A48 A(12,6,13) 106.1906 estimate D2E/DX2 ! ! A49 A(12,6,15) 81.0702 estimate D2E/DX2 ! ! A50 A(13,6,15) 156.1412 estimate D2E/DX2 ! ! A51 A(1,9,20) 107.2403 estimate D2E/DX2 ! ! A52 A(1,9,21) 126.2197 estimate D2E/DX2 ! ! A53 A(1,9,23) 112.3909 estimate D2E/DX2 ! ! A54 A(21,9,23) 48.6549 estimate D2E/DX2 ! ! A55 A(6,12,19) 107.2389 estimate D2E/DX2 ! ! A56 A(6,12,22) 126.2149 estimate D2E/DX2 ! ! A57 A(6,12,23) 112.3852 estimate D2E/DX2 ! ! A58 A(22,12,23) 48.6489 estimate D2E/DX2 ! ! A59 A(4,15,6) 53.9609 estimate D2E/DX2 ! ! A60 A(4,15,11) 49.0713 estimate D2E/DX2 ! ! A61 A(4,15,16) 90.0925 estimate D2E/DX2 ! ! A62 A(4,15,19) 130.1384 estimate D2E/DX2 ! ! A63 A(5,15,16) 107.4606 estimate D2E/DX2 ! ! A64 A(6,15,11) 47.6193 estimate D2E/DX2 ! ! A65 A(6,15,16) 91.2405 estimate D2E/DX2 ! ! A66 A(6,15,17) 118.0094 estimate D2E/DX2 ! ! A67 A(6,15,19) 78.6687 estimate D2E/DX2 ! ! A68 A(11,15,16) 132.5218 estimate D2E/DX2 ! ! A69 A(11,15,17) 72.7052 estimate D2E/DX2 ! ! A70 A(11,15,19) 89.0154 estimate D2E/DX2 ! ! A71 A(16,15,17) 126.9425 estimate D2E/DX2 ! ! A72 A(16,15,19) 107.1845 estimate D2E/DX2 ! ! A73 A(17,15,19) 120.7029 estimate D2E/DX2 ! ! A74 A(1,16,3) 53.9616 estimate D2E/DX2 ! ! A75 A(1,16,7) 47.6195 estimate D2E/DX2 ! ! A76 A(1,16,15) 91.2386 estimate D2E/DX2 ! ! A77 A(1,16,18) 118.0121 estimate D2E/DX2 ! ! A78 A(1,16,20) 78.6594 estimate D2E/DX2 ! ! A79 A(2,16,15) 107.4613 estimate D2E/DX2 ! ! A80 A(3,16,7) 49.0712 estimate D2E/DX2 ! ! A81 A(3,16,15) 90.0954 estimate D2E/DX2 ! ! A82 A(3,16,20) 130.1283 estimate D2E/DX2 ! ! A83 A(7,16,15) 132.5222 estimate D2E/DX2 ! ! A84 A(7,16,18) 72.7085 estimate D2E/DX2 ! ! A85 A(7,16,20) 89.0051 estimate D2E/DX2 ! ! A86 A(15,16,18) 126.9425 estimate D2E/DX2 ! ! A87 A(15,16,20) 107.1851 estimate D2E/DX2 ! ! A88 A(18,16,20) 120.7056 estimate D2E/DX2 ! ! A89 A(5,19,12) 47.6148 estimate D2E/DX2 ! ! A90 A(5,19,22) 105.4028 estimate D2E/DX2 ! ! A91 A(5,19,23) 117.9464 estimate D2E/DX2 ! ! A92 A(12,19,15) 92.9145 estimate D2E/DX2 ! ! A93 A(15,19,22) 134.8884 estimate D2E/DX2 ! ! A94 A(15,19,23) 108.9035 estimate D2E/DX2 ! ! A95 A(22,19,23) 116.2056 estimate D2E/DX2 ! ! A96 A(2,20,9) 47.6202 estimate D2E/DX2 ! ! A97 A(2,20,21) 105.397 estimate D2E/DX2 ! ! A98 A(2,20,23) 117.9532 estimate D2E/DX2 ! ! A99 A(9,20,16) 92.925 estimate D2E/DX2 ! ! A100 A(16,20,21) 134.8985 estimate D2E/DX2 ! ! A101 A(16,20,23) 108.9018 estimate D2E/DX2 ! ! A102 A(21,20,23) 116.1973 estimate D2E/DX2 ! ! A103 A(9,23,12) 49.3869 estimate D2E/DX2 ! ! A104 A(9,23,19) 101.1192 estimate D2E/DX2 ! ! A105 A(12,23,20) 101.1122 estimate D2E/DX2 ! ! A106 A(19,23,20) 107.8197 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -31.0611 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 168.8954 estimate D2E/DX2 ! ! D3 D(6,1,2,18) 71.5706 estimate D2E/DX2 ! ! D4 D(6,1,2,20) 90.0555 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 89.5404 estimate D2E/DX2 ! ! D6 D(8,1,2,7) -70.5031 estimate D2E/DX2 ! ! D7 D(8,1,2,18) -167.8279 estimate D2E/DX2 ! ! D8 D(8,1,2,20) -149.343 estimate D2E/DX2 ! ! D9 D(9,1,2,3) -155.2718 estimate D2E/DX2 ! ! D10 D(9,1,2,7) 44.6847 estimate D2E/DX2 ! ! D11 D(9,1,2,18) -52.6401 estimate D2E/DX2 ! ! D12 D(9,1,2,20) -34.1552 estimate D2E/DX2 ! ! D13 D(2,1,6,5) -0.0044 estimate D2E/DX2 ! ! D14 D(2,1,6,12) -124.3964 estimate D2E/DX2 ! ! D15 D(2,1,6,13) 119.4791 estimate D2E/DX2 ! ! D16 D(2,1,6,15) -44.3681 estimate D2E/DX2 ! ! D17 D(8,1,6,5) -119.4878 estimate D2E/DX2 ! ! D18 D(8,1,6,12) 116.1202 estimate D2E/DX2 ! ! D19 D(8,1,6,13) -0.0042 estimate D2E/DX2 ! ! D20 D(8,1,6,15) -163.8515 estimate D2E/DX2 ! ! D21 D(9,1,6,5) 124.3888 estimate D2E/DX2 ! ! D22 D(9,1,6,12) -0.0032 estimate D2E/DX2 ! ! D23 D(9,1,6,13) -116.1277 estimate D2E/DX2 ! ! D24 D(9,1,6,15) 80.0251 estimate D2E/DX2 ! ! D25 D(16,1,6,5) 44.3617 estimate D2E/DX2 ! ! D26 D(16,1,6,12) -80.0303 estimate D2E/DX2 ! ! D27 D(16,1,6,13) 163.8453 estimate D2E/DX2 ! ! D28 D(16,1,6,15) -0.002 estimate D2E/DX2 ! ! D29 D(2,1,9,20) 42.9642 estimate D2E/DX2 ! ! D30 D(2,1,9,21) 21.1496 estimate D2E/DX2 ! ! D31 D(2,1,9,23) 75.4279 estimate D2E/DX2 ! ! D32 D(6,1,9,20) -83.3297 estimate D2E/DX2 ! ! D33 D(6,1,9,21) -105.1443 estimate D2E/DX2 ! ! D34 D(6,1,9,23) -50.8661 estimate D2E/DX2 ! ! D35 D(8,1,9,20) 158.7349 estimate D2E/DX2 ! ! D36 D(8,1,9,21) 136.9203 estimate D2E/DX2 ! ! D37 D(8,1,9,23) -168.8014 estimate D2E/DX2 ! ! D38 D(16,1,9,20) 2.0472 estimate D2E/DX2 ! ! D39 D(16,1,9,21) -19.7675 estimate D2E/DX2 ! ! D40 D(16,1,9,23) 34.5108 estimate D2E/DX2 ! ! D41 D(6,1,16,3) -89.2126 estimate D2E/DX2 ! ! D42 D(6,1,16,7) -153.563 estimate D2E/DX2 ! ! D43 D(6,1,16,15) 0.004 estimate D2E/DX2 ! ! D44 D(6,1,16,18) -133.8185 estimate D2E/DX2 ! ! D45 D(6,1,16,20) 107.2862 estimate D2E/DX2 ! ! D46 D(8,1,16,3) 50.2585 estimate D2E/DX2 ! ! D47 D(8,1,16,7) -14.092 estimate D2E/DX2 ! ! D48 D(8,1,16,15) 139.4751 estimate D2E/DX2 ! ! D49 D(8,1,16,18) 5.6526 estimate D2E/DX2 ! ! D50 D(8,1,16,20) -113.2428 estimate D2E/DX2 ! ! D51 D(9,1,16,3) 160.2812 estimate D2E/DX2 ! ! D52 D(9,1,16,7) 95.9307 estimate D2E/DX2 ! ! D53 D(9,1,16,15) -110.5022 estimate D2E/DX2 ! ! D54 D(9,1,16,18) 115.6753 estimate D2E/DX2 ! ! D55 D(9,1,16,20) -3.2201 estimate D2E/DX2 ! ! D56 D(1,2,3,4) 32.4502 estimate D2E/DX2 ! ! D57 D(1,2,3,14) -157.8851 estimate D2E/DX2 ! ! D58 D(7,2,3,4) -168.5199 estimate D2E/DX2 ! ! D59 D(7,2,3,14) 1.1447 estimate D2E/DX2 ! ! D60 D(20,2,3,4) -63.5284 estimate D2E/DX2 ! ! D61 D(20,2,3,14) 106.1362 estimate D2E/DX2 ! ! D62 D(1,2,20,9) 19.4559 estimate D2E/DX2 ! ! D63 D(1,2,20,21) 93.7488 estimate D2E/DX2 ! ! D64 D(1,2,20,23) -37.8963 estimate D2E/DX2 ! ! D65 D(3,2,20,9) 138.3882 estimate D2E/DX2 ! ! D66 D(3,2,20,21) -147.3189 estimate D2E/DX2 ! ! D67 D(3,2,20,23) 81.036 estimate D2E/DX2 ! ! D68 D(7,2,20,9) -98.0241 estimate D2E/DX2 ! ! D69 D(7,2,20,21) -23.7312 estimate D2E/DX2 ! ! D70 D(7,2,20,23) -155.3763 estimate D2E/DX2 ! ! D71 D(18,2,20,9) 179.7706 estimate D2E/DX2 ! ! D72 D(18,2,20,21) -105.9365 estimate D2E/DX2 ! ! D73 D(18,2,20,23) 122.4184 estimate D2E/DX2 ! ! D74 D(2,3,4,5) -0.0012 estimate D2E/DX2 ! ! D75 D(2,3,4,10) 169.7957 estimate D2E/DX2 ! ! D76 D(2,3,4,15) 51.2944 estimate D2E/DX2 ! ! D77 D(2,3,4,17) 70.6356 estimate D2E/DX2 ! ! D78 D(14,3,4,5) -169.7989 estimate D2E/DX2 ! ! D79 D(14,3,4,10) -0.002 estimate D2E/DX2 ! ! D80 D(14,3,4,15) -118.5033 estimate D2E/DX2 ! ! D81 D(14,3,4,17) -99.1621 estimate D2E/DX2 ! ! D82 D(16,3,4,5) -51.297 estimate D2E/DX2 ! ! D83 D(16,3,4,10) 118.5 estimate D2E/DX2 ! ! D84 D(16,3,4,15) -0.0013 estimate D2E/DX2 ! ! D85 D(16,3,4,17) 19.3398 estimate D2E/DX2 ! ! D86 D(18,3,4,5) -70.6397 estimate D2E/DX2 ! ! D87 D(18,3,4,10) 99.1573 estimate D2E/DX2 ! ! D88 D(18,3,4,15) -19.344 estimate D2E/DX2 ! ! D89 D(18,3,4,17) -0.0029 estimate D2E/DX2 ! ! D90 D(4,3,16,1) 91.465 estimate D2E/DX2 ! ! D91 D(4,3,16,7) 153.2726 estimate D2E/DX2 ! ! D92 D(4,3,16,15) 0.0025 estimate D2E/DX2 ! ! D93 D(4,3,16,20) 112.8218 estimate D2E/DX2 ! ! D94 D(14,3,16,1) -145.4548 estimate D2E/DX2 ! ! D95 D(14,3,16,7) -83.6471 estimate D2E/DX2 ! ! D96 D(14,3,16,15) 123.0828 estimate D2E/DX2 ! ! D97 D(14,3,16,20) -124.098 estimate D2E/DX2 ! ! D98 D(16,3,18,2) 60.5772 estimate D2E/DX2 ! ! D99 D(3,4,5,6) -32.4507 estimate D2E/DX2 ! ! D100 D(3,4,5,11) 168.5205 estimate D2E/DX2 ! ! D101 D(3,4,5,19) 63.5288 estimate D2E/DX2 ! ! D102 D(10,4,5,6) 157.8855 estimate D2E/DX2 ! ! D103 D(10,4,5,11) -1.1434 estimate D2E/DX2 ! ! D104 D(10,4,5,19) -106.1351 estimate D2E/DX2 ! ! D105 D(3,4,15,6) -91.4643 estimate D2E/DX2 ! ! D106 D(3,4,15,11) -153.272 estimate D2E/DX2 ! ! D107 D(3,4,15,16) 0.0025 estimate D2E/DX2 ! ! D108 D(3,4,15,19) -112.8169 estimate D2E/DX2 ! ! D109 D(10,4,15,6) 145.4557 estimate D2E/DX2 ! ! D110 D(10,4,15,11) 83.6479 estimate D2E/DX2 ! ! D111 D(10,4,15,16) -123.0775 estimate D2E/DX2 ! ! D112 D(10,4,15,19) 124.103 estimate D2E/DX2 ! ! D113 D(4,5,6,1) 31.0676 estimate D2E/DX2 ! ! D114 D(4,5,6,12) 155.2766 estimate D2E/DX2 ! ! D115 D(4,5,6,13) -89.5338 estimate D2E/DX2 ! ! D116 D(11,5,6,1) -168.8897 estimate D2E/DX2 ! ! D117 D(11,5,6,12) -44.6807 estimate D2E/DX2 ! ! D118 D(11,5,6,13) 70.5089 estimate D2E/DX2 ! ! D119 D(17,5,6,1) -71.5682 estimate D2E/DX2 ! ! D120 D(17,5,6,12) 52.6408 estimate D2E/DX2 ! ! D121 D(17,5,6,13) 167.8304 estimate D2E/DX2 ! ! D122 D(19,5,6,1) -90.0473 estimate D2E/DX2 ! ! D123 D(19,5,6,12) 34.1617 estimate D2E/DX2 ! ! D124 D(19,5,6,13) 149.3513 estimate D2E/DX2 ! ! D125 D(15,5,17,4) 110.1136 estimate D2E/DX2 ! ! D126 D(4,5,19,12) -138.3906 estimate D2E/DX2 ! ! D127 D(4,5,19,22) 147.3054 estimate D2E/DX2 ! ! D128 D(4,5,19,23) -81.038 estimate D2E/DX2 ! ! D129 D(6,5,19,12) -19.4581 estimate D2E/DX2 ! ! D130 D(6,5,19,22) -93.7622 estimate D2E/DX2 ! ! D131 D(6,5,19,23) 37.8945 estimate D2E/DX2 ! ! D132 D(11,5,19,12) 98.0209 estimate D2E/DX2 ! ! D133 D(11,5,19,22) 23.7169 estimate D2E/DX2 ! ! D134 D(11,5,19,23) 155.3736 estimate D2E/DX2 ! ! D135 D(17,5,19,12) -179.7782 estimate D2E/DX2 ! ! D136 D(17,5,19,22) 105.9178 estimate D2E/DX2 ! ! D137 D(17,5,19,23) -122.4256 estimate D2E/DX2 ! ! D138 D(1,6,12,19) 83.3225 estimate D2E/DX2 ! ! D139 D(1,6,12,22) 105.1312 estimate D2E/DX2 ! ! D140 D(1,6,12,23) 50.8636 estimate D2E/DX2 ! ! D141 D(5,6,12,19) -42.9706 estimate D2E/DX2 ! ! D142 D(5,6,12,22) -21.1619 estimate D2E/DX2 ! ! D143 D(5,6,12,23) -75.4294 estimate D2E/DX2 ! ! D144 D(13,6,12,19) -158.7423 estimate D2E/DX2 ! ! D145 D(13,6,12,22) -136.9336 estimate D2E/DX2 ! ! D146 D(13,6,12,23) 168.7989 estimate D2E/DX2 ! ! D147 D(15,6,12,19) -2.0524 estimate D2E/DX2 ! ! D148 D(15,6,12,22) 19.7563 estimate D2E/DX2 ! ! D149 D(15,6,12,23) -34.5112 estimate D2E/DX2 ! ! D150 D(1,6,15,4) 89.2157 estimate D2E/DX2 ! ! D151 D(1,6,15,11) 153.5669 estimate D2E/DX2 ! ! D152 D(1,6,15,16) 0.004 estimate D2E/DX2 ! ! D153 D(1,6,15,17) 133.8266 estimate D2E/DX2 ! ! D154 D(1,6,15,19) -107.2767 estimate D2E/DX2 ! ! D155 D(12,6,15,4) -160.2789 estimate D2E/DX2 ! ! D156 D(12,6,15,11) -95.9278 estimate D2E/DX2 ! ! D157 D(12,6,15,16) 110.5094 estimate D2E/DX2 ! ! D158 D(12,6,15,17) -115.6681 estimate D2E/DX2 ! ! D159 D(12,6,15,19) 3.2286 estimate D2E/DX2 ! ! D160 D(13,6,15,4) -50.2469 estimate D2E/DX2 ! ! D161 D(13,6,15,11) 14.1042 estimate D2E/DX2 ! ! D162 D(13,6,15,16) -139.4587 estimate D2E/DX2 ! ! D163 D(13,6,15,17) -5.6361 estimate D2E/DX2 ! ! D164 D(13,6,15,19) 113.2606 estimate D2E/DX2 ! ! D165 D(1,9,20,2) -26.9469 estimate D2E/DX2 ! ! D166 D(1,9,20,16) -3.8702 estimate D2E/DX2 ! ! D167 D(1,9,23,12) 53.3269 estimate D2E/DX2 ! ! D168 D(1,9,23,19) 18.022 estimate D2E/DX2 ! ! D169 D(21,9,23,12) 172.584 estimate D2E/DX2 ! ! D170 D(21,9,23,19) 137.279 estimate D2E/DX2 ! ! D171 D(6,12,19,5) 26.9505 estimate D2E/DX2 ! ! D172 D(6,12,19,15) 3.8801 estimate D2E/DX2 ! ! D173 D(6,12,23,9) -53.3269 estimate D2E/DX2 ! ! D174 D(6,12,23,20) -18.0217 estimate D2E/DX2 ! ! D175 D(22,12,23,9) -172.5821 estimate D2E/DX2 ! ! D176 D(22,12,23,20) -137.2769 estimate D2E/DX2 ! ! D177 D(4,15,16,1) -53.9557 estimate D2E/DX2 ! ! D178 D(4,15,16,2) -26.9406 estimate D2E/DX2 ! ! D179 D(4,15,16,3) -0.0013 estimate D2E/DX2 ! ! D180 D(4,15,16,7) -27.4582 estimate D2E/DX2 ! ! D181 D(4,15,16,18) 73.2031 estimate D2E/DX2 ! ! D182 D(4,15,16,20) -132.466 estimate D2E/DX2 ! ! D183 D(5,15,16,1) -27.0184 estimate D2E/DX2 ! ! D184 D(5,15,16,2) -0.0033 estimate D2E/DX2 ! ! D185 D(5,15,16,3) 26.9359 estimate D2E/DX2 ! ! D186 D(5,15,16,7) -0.5209 estimate D2E/DX2 ! ! D187 D(5,15,16,18) 100.1404 estimate D2E/DX2 ! ! D188 D(5,15,16,20) -105.5288 estimate D2E/DX2 ! ! D189 D(6,15,16,1) -0.0022 estimate D2E/DX2 ! ! D190 D(6,15,16,2) 27.013 estimate D2E/DX2 ! ! D191 D(6,15,16,3) 53.9522 estimate D2E/DX2 ! ! D192 D(6,15,16,7) 26.4953 estimate D2E/DX2 ! ! D193 D(6,15,16,18) 127.1567 estimate D2E/DX2 ! ! D194 D(6,15,16,20) -78.5125 estimate D2E/DX2 ! ! D195 D(11,15,16,1) -26.5036 estimate D2E/DX2 ! ! D196 D(11,15,16,2) 0.5116 estimate D2E/DX2 ! ! D197 D(11,15,16,3) 27.4508 estimate D2E/DX2 ! ! D198 D(11,15,16,7) -0.0061 estimate D2E/DX2 ! ! D199 D(11,15,16,18) 100.6553 estimate D2E/DX2 ! ! D200 D(11,15,16,20) -105.0139 estimate D2E/DX2 ! ! D201 D(17,15,16,1) -127.1592 estimate D2E/DX2 ! ! D202 D(17,15,16,2) -100.144 estimate D2E/DX2 ! ! D203 D(17,15,16,3) -73.2048 estimate D2E/DX2 ! ! D204 D(17,15,16,7) -100.6617 estimate D2E/DX2 ! ! D205 D(17,15,16,18) -0.0003 estimate D2E/DX2 ! ! D206 D(17,15,16,20) 154.3305 estimate D2E/DX2 ! ! D207 D(19,15,16,1) 78.5185 estimate D2E/DX2 ! ! D208 D(19,15,16,2) 105.5337 estimate D2E/DX2 ! ! D209 D(19,15,16,3) 132.4729 estimate D2E/DX2 ! ! D210 D(19,15,16,7) 105.0161 estimate D2E/DX2 ! ! D211 D(19,15,16,18) -154.3226 estimate D2E/DX2 ! ! D212 D(19,15,16,20) 0.0082 estimate D2E/DX2 ! ! D213 D(4,15,19,12) 15.982 estimate D2E/DX2 ! ! D214 D(4,15,19,22) -75.8227 estimate D2E/DX2 ! ! D215 D(4,15,19,23) 104.7929 estimate D2E/DX2 ! ! D216 D(6,15,19,12) -1.4922 estimate D2E/DX2 ! ! D217 D(6,15,19,22) -93.2968 estimate D2E/DX2 ! ! D218 D(6,15,19,23) 87.3187 estimate D2E/DX2 ! ! D219 D(11,15,19,12) 45.3421 estimate D2E/DX2 ! ! D220 D(11,15,19,22) -46.4626 estimate D2E/DX2 ! ! D221 D(11,15,19,23) 134.153 estimate D2E/DX2 ! ! D222 D(16,15,19,12) -89.2651 estimate D2E/DX2 ! ! D223 D(16,15,19,22) 178.9302 estimate D2E/DX2 ! ! D224 D(16,15,19,23) -0.4542 estimate D2E/DX2 ! ! D225 D(17,15,19,12) 114.4867 estimate D2E/DX2 ! ! D226 D(17,15,19,22) 22.682 estimate D2E/DX2 ! ! D227 D(17,15,19,23) -156.7024 estimate D2E/DX2 ! ! D228 D(1,16,20,9) 1.4884 estimate D2E/DX2 ! ! D229 D(1,16,20,21) 93.285 estimate D2E/DX2 ! ! D230 D(1,16,20,23) -87.3276 estimate D2E/DX2 ! ! D231 D(3,16,20,9) -15.9899 estimate D2E/DX2 ! ! D232 D(3,16,20,21) 75.8067 estimate D2E/DX2 ! ! D233 D(3,16,20,23) -104.8059 estimate D2E/DX2 ! ! D234 D(7,16,20,9) -45.3472 estimate D2E/DX2 ! ! D235 D(7,16,20,21) 46.4494 estimate D2E/DX2 ! ! D236 D(7,16,20,23) -134.1632 estimate D2E/DX2 ! ! D237 D(15,16,20,9) 89.2563 estimate D2E/DX2 ! ! D238 D(15,16,20,21) -178.9471 estimate D2E/DX2 ! ! D239 D(15,16,20,23) 0.4403 estimate D2E/DX2 ! ! D240 D(18,16,20,9) -114.4884 estimate D2E/DX2 ! ! D241 D(18,16,20,21) -22.6918 estimate D2E/DX2 ! ! D242 D(18,16,20,23) 156.6956 estimate D2E/DX2 ! ! D243 D(5,19,23,9) -8.4319 estimate D2E/DX2 ! ! D244 D(5,19,23,20) 54.6146 estimate D2E/DX2 ! ! D245 D(15,19,23,9) -62.3187 estimate D2E/DX2 ! ! D246 D(15,19,23,20) 0.7279 estimate D2E/DX2 ! ! D247 D(22,19,23,9) 118.1674 estimate D2E/DX2 ! ! D248 D(22,19,23,20) -178.786 estimate D2E/DX2 ! ! D249 D(2,20,23,12) 8.4335 estimate D2E/DX2 ! ! D250 D(2,20,23,19) -54.6175 estimate D2E/DX2 ! ! D251 D(16,20,23,12) 62.3282 estimate D2E/DX2 ! ! D252 D(16,20,23,19) -0.7228 estimate D2E/DX2 ! ! D253 D(21,20,23,12) -118.1554 estimate D2E/DX2 ! ! D254 D(21,20,23,19) 178.7936 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962408 0.760923 1.438934 2 6 0 1.384481 1.359375 0.142530 3 6 0 2.295735 0.703452 -0.665997 4 6 0 2.295646 -0.703854 -0.665893 5 6 0 1.384328 -1.359542 0.142751 6 6 0 0.962379 -0.760836 1.439073 7 1 0 1.216984 2.444009 0.039128 8 1 0 1.681344 1.129500 2.223954 9 1 0 -0.050763 1.146066 1.736308 10 1 0 2.885743 -1.250799 -1.415409 11 1 0 1.216689 -2.444172 0.039529 12 1 0 -0.050780 -1.145859 1.736571 13 1 0 1.681360 -1.129292 2.224107 14 1 0 2.885924 1.250219 -1.415571 15 6 0 -0.299351 -0.699432 -1.110040 16 6 0 -0.299231 0.699240 -1.110200 17 1 0 0.090170 -1.355909 -1.891031 18 1 0 0.090406 1.355470 -1.891340 19 6 0 -1.423492 -1.139273 -0.237623 20 6 0 -1.423150 1.139482 -0.237741 21 8 0 -1.881056 2.219600 0.097566 22 8 0 -1.881651 -2.219330 0.097556 23 8 0 -2.072992 0.000176 0.279752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488944 0.000000 3 C 2.492349 1.383595 0.000000 4 C 2.890224 2.395973 1.407305 0.000000 5 C 2.520809 2.718918 2.395972 1.383595 0.000000 6 C 1.521759 2.520811 2.890207 2.492334 1.488939 7 H 2.203871 1.102351 2.165744 3.401413 3.808641 8 H 1.126487 2.115016 2.985098 3.477034 3.258059 9 H 1.123957 2.155355 3.387186 3.833850 3.298027 10 H 3.986668 3.390277 2.174586 1.099608 2.166550 11 H 3.506512 3.808640 3.401418 2.165751 1.102352 12 H 2.179668 3.298051 3.833852 3.387170 2.155332 13 H 2.169401 3.258000 3.476939 2.985037 2.115014 14 H 3.476712 2.166547 1.099608 2.174591 3.390282 15 C 3.197177 2.939882 2.983241 2.632735 2.200001 16 C 2.844930 2.200000 2.632714 2.983198 2.939872 17 H 4.041095 3.630893 3.256715 2.605814 2.410628 18 H 3.493508 2.410658 2.605776 3.256627 3.630847 19 C 3.480533 3.777893 4.172743 3.768951 2.842016 20 C 2.940312 2.841787 3.768771 4.172607 3.777808 21 O 3.465876 3.377239 4.508583 5.155026 4.845104 22 O 4.332421 4.845284 5.155213 4.508806 3.377557 23 O 3.337078 3.717576 4.524910 4.524920 3.717615 6 7 8 9 10 6 C 0.000000 7 H 3.506523 0.000000 8 H 2.169405 2.591723 0.000000 9 H 2.179697 2.484403 1.799518 0.000000 10 H 3.476702 4.307209 4.512357 4.929640 0.000000 11 H 2.203864 4.888181 4.214113 4.168369 2.515298 12 H 1.123939 4.168416 2.900871 2.291925 4.309195 13 H 1.126486 4.214055 2.258792 2.900939 3.835542 14 H 3.986648 2.515282 3.835587 4.309213 2.501019 15 C 2.844944 3.674382 4.287616 3.401375 3.246857 16 C 3.197230 2.581488 3.901843 2.892058 3.746982 17 H 3.493487 4.408470 5.063812 4.408779 2.837692 18 H 4.041131 2.486122 4.417894 3.636428 3.851372 19 C 2.940562 4.459666 4.565818 3.317163 4.468683 20 C 3.480469 2.957830 3.962060 2.404238 5.066252 21 O 4.332178 3.106707 4.289585 2.681031 6.087294 22 O 3.466321 5.599258 5.332088 4.166960 5.094621 23 O 3.337160 4.105382 4.376108 2.742997 5.387724 11 12 13 14 15 11 H 0.000000 12 H 2.484361 0.000000 13 H 2.591758 1.799521 0.000000 14 H 4.307225 4.929647 4.512239 0.000000 15 C 2.581473 2.892106 3.901862 3.747061 0.000000 16 C 3.674362 3.401504 4.287642 3.246851 1.398673 17 H 2.486046 3.636411 4.417873 3.851520 1.092079 18 H 4.408407 4.408891 5.063801 2.837667 2.232703 19 C 2.958062 2.404543 3.962363 5.066389 1.489384 20 C 4.459620 3.317242 4.565743 4.468519 2.324959 21 O 5.599122 4.166841 5.331798 5.094446 3.532825 22 O 3.107030 2.681566 4.290157 6.087454 2.504406 23 O 4.105429 2.743184 4.376227 5.387724 2.359401 16 17 18 19 20 16 C 0.000000 17 H 2.232705 0.000000 18 H 1.092077 2.711379 0.000000 19 C 2.324970 2.252079 3.354163 0.000000 20 C 1.489359 3.354174 2.252086 2.278756 0.000000 21 O 2.504469 4.541423 2.930722 3.406428 1.220149 22 O 3.532815 2.930538 4.541356 1.220155 3.406504 23 O 2.359425 3.351199 3.351231 1.409919 1.410005 21 22 23 21 O 0.000000 22 O 4.438931 0.000000 23 O 2.235146 2.235176 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962408 0.760923 1.438934 2 6 0 1.384481 1.359375 0.142530 3 6 0 2.295735 0.703452 -0.665997 4 6 0 2.295646 -0.703854 -0.665893 5 6 0 1.384328 -1.359542 0.142751 6 6 0 0.962379 -0.760836 1.439073 7 1 0 1.216984 2.444009 0.039128 8 1 0 1.681344 1.129500 2.223954 9 1 0 -0.050763 1.146066 1.736308 10 1 0 2.885743 -1.250799 -1.415409 11 1 0 1.216689 -2.444172 0.039529 12 1 0 -0.050780 -1.145859 1.736571 13 1 0 1.681360 -1.129292 2.224107 14 1 0 2.885924 1.250219 -1.415571 15 6 0 -0.299351 -0.699432 -1.110040 16 6 0 -0.299231 0.699240 -1.110200 17 1 0 0.090170 -1.355909 -1.891031 18 1 0 0.090406 1.355470 -1.891340 19 6 0 -1.423492 -1.139273 -0.237623 20 6 0 -1.423150 1.139482 -0.237741 21 8 0 -1.881056 2.219600 0.097566 22 8 0 -1.881651 -2.219330 0.097556 23 8 0 -2.072992 0.000176 0.279752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168197 0.8823039 0.6766206 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 470.6250931118 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) = -0.509878650072E-01 A.U. after 16 cycles Convg = 0.8539D-08 -V/T = 0.9989 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55732 -1.45644 -1.44640 -1.37128 -1.23669 Alpha occ. eigenvalues -- -1.18828 -1.18286 -0.97238 -0.89411 -0.86646 Alpha occ. eigenvalues -- -0.83323 -0.81353 -0.68109 -0.66455 -0.65470 Alpha occ. eigenvalues -- -0.64493 -0.63322 -0.59213 -0.58305 -0.57122 Alpha occ. eigenvalues -- -0.55603 -0.55030 -0.54518 -0.53058 -0.52120 Alpha occ. eigenvalues -- -0.47890 -0.46854 -0.45636 -0.45536 -0.44448 Alpha occ. eigenvalues -- -0.43412 -0.42688 -0.36891 -0.34146 Alpha virt. eigenvalues -- -0.04189 -0.01919 0.03527 0.05096 0.06232 Alpha virt. eigenvalues -- 0.06519 0.09034 0.10374 0.11634 0.11950 Alpha virt. eigenvalues -- 0.12451 0.12895 0.13442 0.13836 0.14279 Alpha virt. eigenvalues -- 0.14552 0.14903 0.15341 0.15658 0.15938 Alpha virt. eigenvalues -- 0.15945 0.16534 0.17813 0.18307 0.19262 Alpha virt. eigenvalues -- 0.19383 0.22467 0.22807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149830 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.094641 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148586 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148585 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.094638 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149820 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861995 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897015 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.893878 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860952 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861994 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893882 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897017 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.860952 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.197992 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.197994 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826027 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826022 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.676892 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.676879 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.260161 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.260188 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264059 Mulliken atomic charges: 1 1 C -0.149830 2 C -0.094641 3 C -0.148586 4 C -0.148585 5 C -0.094638 6 C -0.149820 7 H 0.138005 8 H 0.102985 9 H 0.106122 10 H 0.139048 11 H 0.138006 12 H 0.106118 13 H 0.102983 14 H 0.139048 15 C -0.197992 16 C -0.197994 17 H 0.173973 18 H 0.173978 19 C 0.323108 20 C 0.323121 21 O -0.260161 22 O -0.260188 23 O -0.264059 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059277 2 C 0.043364 3 C -0.009538 4 C -0.009537 5 C 0.043368 6 C 0.059281 15 C -0.024019 16 C -0.024016 19 C 0.323108 20 C 0.323121 21 O -0.260161 22 O -0.260188 23 O -0.264059 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0509 Y= 0.0000 Z= -1.8527 Tot= 5.3799 N-N= 4.706250931118D+02 E-N=-8.433511357694D+02 KE=-4.715670059975D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002580 -0.000006371 0.000007971 2 6 0.007261168 0.002854051 0.005407971 3 6 0.000005511 -0.000009198 -0.000002054 4 6 0.000005081 0.000009122 -0.000004405 5 6 0.007258989 -0.002856452 0.005404993 6 6 0.000003543 0.000013968 0.000007894 7 1 -0.000000900 -0.000000574 0.000000085 8 1 0.000000564 0.000000696 -0.000000492 9 1 0.000002499 0.000009165 -0.000006628 10 1 -0.000000164 -0.000001730 0.000001449 11 1 0.000000135 0.000001194 -0.000000721 12 1 -0.000008514 -0.000014347 -0.000005717 13 1 0.000000293 -0.000001735 0.000000030 14 1 -0.000000691 0.000001140 0.000000765 15 6 -0.007271611 0.002839667 -0.005414091 16 6 -0.007264483 -0.002837528 -0.005402667 17 1 -0.000000904 0.000004309 -0.000001374 18 1 -0.000001455 -0.000002513 -0.000000563 19 6 0.000020707 0.000001362 -0.000002723 20 6 -0.000022042 -0.000036708 0.000013506 21 8 0.000011287 0.000007297 0.000003325 22 8 0.000003545 -0.000001075 0.000013399 23 8 -0.000005137 0.000026259 -0.000019954 ------------------------------------------------------------------- Cartesian Forces: Max 0.007271611 RMS 0.002285598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002160137 RMS 0.000318704 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00005565 RMS(Int)= 0.00022146 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962483 0.760991 1.438960 2 6 0 1.384730 1.359484 0.142716 3 6 0 2.295781 0.703522 -0.665929 4 6 0 2.295611 -0.703835 -0.665893 5 6 0 1.384290 -1.359534 0.142728 6 6 0 0.962380 -0.760813 1.439063 7 1 0 1.217151 2.443979 0.039250 8 1 0 1.681419 1.129566 2.223980 9 1 0 -0.050748 1.146094 1.736306 10 1 0 2.885677 -1.250790 -1.415426 11 1 0 1.216629 -2.444161 0.039498 12 1 0 -0.050787 -1.145855 1.736542 13 1 0 1.681372 -1.129239 2.224100 14 1 0 2.885959 1.250295 -1.415508 15 6 0 -0.299444 -0.699466 -1.110091 16 6 0 -0.299400 0.699122 -1.110306 17 1 0 0.090097 -1.355927 -1.891040 18 1 0 0.090269 1.355323 -1.891336 19 6 0 -1.423525 -1.139306 -0.237661 20 6 0 -1.423159 1.139420 -0.237802 21 8 0 -1.881018 2.219567 0.097515 22 8 0 -1.881647 -2.219363 0.097541 23 8 0 -2.072992 0.000137 0.279704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488870 0.000000 3 C 2.492297 1.383549 0.000000 4 C 2.890216 2.396005 1.407358 0.000000 5 C 2.520865 2.719018 2.396027 1.383588 0.000000 6 C 1.521804 2.520824 2.890195 2.492306 1.488945 7 H 2.203745 1.102233 2.165620 3.401329 3.808589 8 H 1.126487 2.114840 2.985051 3.477062 3.258146 9 H 1.123991 2.155379 3.387152 3.833823 3.298028 10 H 3.986660 3.390307 2.174640 1.099608 2.166526 11 H 3.506578 3.808757 3.401487 2.165759 1.102354 12 H 2.179756 3.298138 3.833855 3.387131 2.155306 13 H 2.169381 3.257898 3.476892 2.985015 2.115042 14 H 3.476660 2.166489 1.099608 2.174640 3.390327 15 C 3.197351 2.940279 2.983429 2.632801 2.200046 16 C 2.845160 2.200554 2.632956 2.983265 2.939893 17 H 4.041201 3.631212 3.256881 2.605859 2.410636 18 H 3.493545 2.411019 2.605907 3.256589 3.630751 19 C 3.480692 3.778218 4.172849 3.768950 2.842009 20 C 2.940413 2.842088 3.768795 4.172541 3.777743 21 O 3.465893 3.377409 4.508535 5.154929 4.845022 22 O 4.332551 4.845556 5.155293 4.508784 3.377527 23 O 3.337197 3.717853 4.524948 4.524867 3.717561 6 7 8 9 10 6 C 0.000000 7 H 3.506434 0.000000 8 H 2.169481 2.591577 0.000000 9 H 2.179696 2.484365 1.799583 0.000000 10 H 3.476674 4.307132 4.512385 4.929611 0.000000 11 H 2.203880 4.888141 4.214205 4.168373 2.515286 12 H 1.123947 4.168378 2.900978 2.291950 4.309145 13 H 1.126486 4.213900 2.258805 2.900917 3.835529 14 H 3.986638 2.515179 3.835540 4.309180 2.501085 15 C 2.845021 3.674547 4.287797 3.401458 3.246873 16 C 3.197308 2.581847 3.902101 2.892198 3.746995 17 H 3.493512 4.408578 5.063929 4.408808 2.837698 18 H 4.041060 2.486403 4.417980 3.636406 3.851314 19 C 2.940612 4.459796 4.565975 3.317245 4.468644 20 C 3.480454 2.958018 3.962180 2.404300 5.066159 21 O 4.332127 3.106832 4.289628 2.681019 6.087179 22 O 3.466344 5.599349 5.332214 4.167019 5.094564 23 O 3.337160 4.105512 4.376234 2.743060 5.387642 11 12 13 14 15 11 H 0.000000 12 H 2.484331 0.000000 13 H 2.591813 1.799545 0.000000 14 H 4.307286 4.929648 4.512201 0.000000 15 C 2.581471 2.892129 3.901944 3.747217 0.000000 16 C 3.674319 3.401513 4.287730 3.247068 1.398588 17 H 2.486022 3.636390 4.417910 3.851671 1.092047 18 H 4.408274 4.408774 5.063740 2.837838 2.232572 19 C 2.958019 2.404564 3.962418 5.066474 1.489346 20 C 4.459533 3.317217 4.565730 4.468532 2.324892 21 O 5.599030 4.166800 5.331743 5.094388 3.532767 22 O 3.106962 2.681565 4.290190 6.087520 2.504361 23 O 4.105350 2.743171 4.376233 5.387749 2.359332 16 17 18 19 20 16 C 0.000000 17 H 2.232595 0.000000 18 H 1.091993 2.711250 0.000000 19 C 2.324862 2.252030 3.354010 0.000000 20 C 1.489281 3.354086 2.251944 2.278726 0.000000 21 O 2.504416 4.541344 2.930600 3.406415 1.220160 22 O 3.532698 2.930486 4.541196 1.220148 3.406478 23 O 2.359309 3.351118 3.351066 1.409895 1.409987 21 22 23 21 O 0.000000 22 O 4.438930 0.000000 23 O 2.235155 2.235168 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962576 0.760875 1.438969 2 6 0 1.384898 1.359315 0.142725 3 6 0 2.295867 0.703238 -0.665920 4 6 0 2.295519 -0.704120 -0.665884 5 6 0 1.384115 -1.359703 0.142737 6 6 0 0.962281 -0.760929 1.439072 7 1 0 1.217456 2.443831 0.039259 8 1 0 1.681558 1.129359 2.223989 9 1 0 -0.050606 1.146106 1.736315 10 1 0 2.885516 -1.251149 -1.415417 11 1 0 1.216318 -2.444310 0.039507 12 1 0 -0.050934 -1.145844 1.736551 13 1 0 1.681227 -1.129445 2.224109 14 1 0 2.886114 1.249936 -1.415499 15 6 0 -0.299535 -0.699423 -1.110082 16 6 0 -0.299315 0.699165 -1.110297 17 1 0 0.089923 -1.355933 -1.891032 18 1 0 0.090437 1.355316 -1.891327 19 6 0 -1.423671 -1.139121 -0.237652 20 6 0 -1.423018 1.139605 -0.237794 21 8 0 -1.880741 2.219809 0.097524 22 8 0 -1.881929 -2.219121 0.097549 23 8 0 -2.072995 0.000403 0.279713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168014 0.8822816 0.6766088 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 470.6233055332 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) = -0.509985951511E-01 A.U. after 10 cycles Convg = 0.7688D-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 -0.000032370 -0.000048645 0.000043491 2 6 0.007307671 0.002790543 0.005366066 3 6 -0.000012673 0.000004308 0.000011681 4 6 -0.000028340 -0.000022420 0.000020282 5 6 0.007341491 -0.002840070 0.005420363 6 6 -0.000000143 0.000034872 0.000002212 7 1 -0.000011785 0.000076349 -0.000006812 8 1 -0.000005566 -0.000007363 0.000012127 9 1 0.000023927 0.000008541 -0.000012769 10 1 -0.000002991 0.000003843 -0.000003036 11 1 -0.000001343 0.000005563 -0.000001358 12 1 -0.000002728 -0.000004285 -0.000003346 13 1 -0.000001649 -0.000006563 -0.000003489 14 1 -0.000001676 -0.000004287 -0.000003928 15 6 -0.007289112 0.002856428 -0.005465502 16 6 -0.007261265 -0.002853288 -0.005430956 17 1 0.000018045 -0.000016066 -0.000012487 18 1 0.000039083 0.000035537 -0.000028619 19 6 0.000010135 -0.000026336 0.000023985 20 6 -0.000054477 0.000013448 0.000042649 21 8 0.000015597 -0.000010662 0.000001044 22 8 -0.000005916 -0.000014795 0.000017159 23 8 -0.000043915 0.000025346 0.000011245 ------------------------------------------------------------------- Cartesian Forces: Max 0.007341491 RMS 0.002293287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002168033 RMS 0.000318691 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00005582 RMS(Int)= 0.00022132 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00022132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962409 0.760899 1.438924 2 6 0 1.384443 1.359366 0.142507 3 6 0 2.295699 0.703435 -0.665996 4 6 0 2.295692 -0.703923 -0.665823 5 6 0 1.384578 -1.359655 0.142937 6 6 0 0.962456 -0.760906 1.439098 7 1 0 1.216924 2.443998 0.039097 8 1 0 1.681357 1.129446 2.223947 9 1 0 -0.050769 1.146062 1.736278 10 1 0 2.885777 -1.250872 -1.415345 11 1 0 1.216857 -2.444144 0.039651 12 1 0 -0.050765 -1.145888 1.736568 13 1 0 1.681435 -1.129360 2.224133 14 1 0 2.885857 1.250212 -1.415588 15 6 0 -0.299520 -0.699312 -1.110146 16 6 0 -0.299324 0.699275 -1.110252 17 1 0 0.090030 -1.355767 -1.891019 18 1 0 0.090333 1.355487 -1.891350 19 6 0 -1.423500 -1.139211 -0.237686 20 6 0 -1.423183 1.139515 -0.237779 21 8 0 -1.881052 2.219634 0.097549 22 8 0 -1.881612 -2.219296 0.097505 23 8 0 -2.072992 0.000215 0.279703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488950 0.000000 3 C 2.492319 1.383586 0.000000 4 C 2.890209 2.396024 1.407357 0.000000 5 C 2.520825 2.719021 2.396008 1.383548 0.000000 6 C 1.521805 2.520868 2.890199 2.492279 1.488866 7 H 2.203886 1.102354 2.165750 3.401479 3.808762 8 H 1.126487 2.115044 2.985075 3.476984 3.257960 9 H 1.123966 2.155328 3.387145 3.833850 3.298117 10 H 3.986655 3.390317 2.174634 1.099608 2.166489 11 H 3.506424 3.808589 3.401337 2.165629 1.102232 12 H 2.179667 3.298053 3.833824 3.387134 2.155358 13 H 2.169477 3.258087 3.476968 2.984988 2.114838 14 H 3.476682 2.166522 1.099608 2.174645 3.390316 15 C 3.197255 2.939903 2.983308 2.632976 2.200557 16 C 2.845007 2.200045 2.632779 2.983385 2.940272 17 H 4.041019 3.630796 3.256680 2.605945 2.410984 18 H 3.493534 2.410666 2.605821 3.256791 3.631169 19 C 3.480517 3.777827 4.172677 3.768974 2.842318 20 C 2.940362 2.841780 3.768769 4.172710 3.778136 21 O 3.465900 3.377209 4.508559 5.155105 4.845380 22 O 4.332369 4.845200 5.155115 4.508757 3.377727 23 O 3.337078 3.717522 4.524856 4.524956 3.717895 6 7 8 9 10 6 C 0.000000 7 H 3.506589 0.000000 8 H 2.169386 2.591778 0.000000 9 H 2.179786 2.484372 1.799543 0.000000 10 H 3.476647 4.307266 4.512315 4.929637 0.000000 11 H 2.203738 4.888142 4.213959 4.168333 2.515195 12 H 1.123974 4.168420 2.900849 2.291950 4.309160 13 H 1.126486 4.214148 2.258805 2.901048 3.835493 14 H 3.986639 2.515268 3.835572 4.309162 2.501084 15 C 2.845175 3.674338 4.287703 3.401384 3.247073 16 C 3.197405 2.581486 3.901925 2.892081 3.747136 17 H 3.493517 4.408339 5.063748 4.408657 2.837864 18 H 4.041237 2.486099 4.417931 3.636407 3.851519 19 C 2.940664 4.459578 4.565805 3.317137 4.468694 20 C 3.480630 2.957786 3.962116 2.404260 5.066335 21 O 4.332309 3.106639 4.289619 2.681030 6.087358 22 O 3.466337 5.599165 5.332032 4.166917 5.094562 23 O 3.337281 4.105303 4.376115 2.742984 5.387745 11 12 13 14 15 11 H 0.000000 12 H 2.484324 0.000000 13 H 2.591613 1.799587 0.000000 14 H 4.307150 4.929618 4.512268 0.000000 15 C 2.581834 2.892247 3.902120 3.747074 0.000000 16 C 3.674529 3.401587 4.287824 3.246866 1.398588 17 H 2.486321 3.636380 4.417953 3.851468 1.091990 18 H 4.408516 4.408920 5.063919 2.837673 2.232592 19 C 2.958252 2.404605 3.962484 5.066296 1.489305 20 C 4.459752 3.317325 4.565902 4.468480 2.324850 21 O 5.599216 4.166901 5.331926 5.094388 3.532707 22 O 3.107155 2.681554 4.290200 6.087339 2.504354 23 O 4.105560 2.743248 4.376354 5.387642 2.359285 16 17 18 19 20 16 C 0.000000 17 H 2.232575 0.000000 18 H 1.092045 2.711254 0.000000 19 C 2.324903 2.251928 3.354074 0.000000 20 C 1.489321 3.354019 2.252037 2.278726 0.000000 21 O 2.504423 4.541261 2.930671 3.406402 1.220142 22 O 3.532757 2.930406 4.541276 1.220165 3.406492 23 O 2.359355 3.351027 3.351151 1.409901 1.409980 21 22 23 21 O 0.000000 22 O 4.438930 0.000000 23 O 2.235138 2.235185 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962310 -0.761015 1.438933 2 6 0 -1.384268 -1.359536 0.142517 3 6 0 -2.295607 -0.703720 -0.665987 4 6 0 -2.295777 0.703638 -0.665814 5 6 0 -1.384747 1.359485 0.142946 6 6 0 -0.962549 0.760790 1.439107 7 1 0 -1.216612 -2.444147 0.039107 8 1 0 -1.681211 -1.129653 2.223956 9 1 0 0.050917 -1.146050 1.736287 10 1 0 -2.885932 1.250513 -1.415336 11 1 0 -1.217163 2.443996 0.039660 12 1 0 0.050624 1.145899 1.736578 13 1 0 -1.681575 1.129153 2.224143 14 1 0 -2.885696 -1.250571 -1.415578 15 6 0 0.299434 0.699355 -1.110137 16 6 0 0.299416 -0.699232 -1.110242 17 1 0 -0.090198 1.355760 -1.891010 18 1 0 -0.090159 -1.355493 -1.891341 19 6 0 1.423359 1.139396 -0.237677 20 6 0 1.423330 -1.139330 -0.237770 21 8 0 1.881335 -2.219391 0.097559 22 8 0 1.881334 2.219539 0.097514 23 8 0 2.072995 0.000052 0.279712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2168013 0.8822818 0.6766087 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 470.6233228682 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) = -0.509986422300E-01 A.U. after 19 cycles Convg = 0.3727D-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 -0.000001397 -0.000028067 0.000002705 2 6 0.007343402 0.002839273 0.005423796 3 6 -0.000027618 0.000022091 0.000022340 4 6 -0.000012376 -0.000006208 0.000008420 5 6 0.007305488 -0.002789758 0.005364882 6 6 -0.000031797 0.000055746 0.000042964 7 1 -0.000002459 -0.000005089 -0.000000480 8 1 -0.000001408 0.000005536 -0.000003983 9 1 0.000008421 -0.000001038 -0.000004219 10 1 -0.000000968 0.000003667 -0.000003467 11 1 -0.000010773 -0.000076791 -0.000007832 12 1 0.000013277 -0.000013628 -0.000011985 13 1 -0.000005873 0.000006432 0.000012575 14 1 -0.000003492 -0.000004545 -0.000003768 15 6 -0.007269633 0.002856349 -0.005440683 16 6 -0.007281910 -0.002855029 -0.005454772 17 1 0.000041045 -0.000034824 -0.000031939 18 1 0.000017533 0.000018036 -0.000011592 19 6 -0.000012119 -0.000048540 0.000027093 20 6 -0.000032757 -0.000009020 0.000040328 21 8 0.000001724 0.000021264 0.000007165 22 8 0.000007844 0.000016934 0.000011068 23 8 -0.000044155 0.000027211 0.000011385 ------------------------------------------------------------------- Cartesian Forces: Max 0.007343402 RMS 0.002293371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002158513 RMS 0.000318678 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02081 0.00750 0.00781 0.00841 0.01482 Eigenvalues --- 0.01501 0.01566 0.01878 0.02219 0.02291 Eigenvalues --- 0.02567 0.02757 0.02882 0.03030 0.03060 Eigenvalues --- 0.03216 0.03286 0.03482 0.03595 0.03660 Eigenvalues --- 0.04087 0.04437 0.04509 0.05017 0.05258 Eigenvalues --- 0.05288 0.05667 0.05705 0.06056 0.06255 Eigenvalues --- 0.06737 0.07080 0.07384 0.07427 0.08988 Eigenvalues --- 0.09166 0.10745 0.11606 0.11799 0.12997 Eigenvalues --- 0.13704 0.14796 0.16592 0.19969 0.21317 Eigenvalues --- 0.23118 0.24057 0.24848 0.25177 0.25983 Eigenvalues --- 0.27189 0.28240 0.28909 0.30915 0.30916 Eigenvalues --- 0.31315 0.33488 0.33726 0.33726 0.35680 Eigenvalues --- 0.41693 0.76681 0.76745 Eigenvectors required to have negative eigenvalues: R8 R21 R31 R27 R10 1 0.32017 0.31835 0.21757 0.21735 0.20034 R23 R9 R22 R5 R26 1 0.19896 0.18921 0.18354 0.17902 0.17841 RFO step: Lambda0=1.636767712D-03 Lambda=-4.70419236D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00527891 RMS(Int)= 0.00009127 Iteration 2 RMS(Cart)= 0.00005970 RMS(Int)= 0.00005911 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81370 -0.00025 0.00000 0.00062 0.00063 2.81432 R2 2.87571 0.00033 0.00000 0.00346 0.00346 2.87916 R3 2.12875 0.00000 0.00000 -0.00002 -0.00002 2.12873 R4 2.12397 0.00015 0.00000 0.00000 0.00000 2.12397 R5 5.37614 0.00110 0.00000 -0.04741 -0.04741 5.32872 R6 2.61462 -0.00019 0.00000 0.01784 0.01786 2.63248 R7 2.08314 -0.00042 0.00000 0.00070 0.00065 2.08379 R8 4.15740 0.00215 0.00000 -0.08570 -0.08578 4.07161 R9 4.55548 0.00132 0.00000 -0.04508 -0.04510 4.51038 R10 5.37020 0.00106 0.00000 -0.05438 -0.05452 5.31568 R11 2.65942 0.00037 0.00000 -0.01551 -0.01541 2.64401 R12 2.07796 0.00000 0.00000 0.00029 0.00029 2.07825 R13 4.97511 0.00110 0.00000 -0.02885 -0.02873 4.94638 R14 4.92420 0.00063 0.00000 -0.00048 -0.00038 4.92382 R15 2.61462 -0.00019 0.00000 0.01793 0.01793 2.63255 R16 2.07796 0.00000 0.00000 0.00022 0.00022 2.07818 R17 4.97515 0.00110 0.00000 -0.02797 -0.02785 4.94730 R18 4.92427 0.00063 0.00000 -0.00014 -0.00003 4.92424 R19 2.81369 -0.00023 0.00000 0.00039 0.00038 2.81406 R20 2.08314 -0.00042 0.00000 0.00073 0.00068 2.08382 R21 4.15740 0.00216 0.00000 -0.08179 -0.08187 4.07553 R22 4.55543 0.00130 0.00000 -0.04124 -0.04125 4.51418 R23 5.37063 0.00106 0.00000 -0.05188 -0.05202 5.31861 R24 2.12394 0.00016 0.00000 0.00014 0.00013 2.12407 R25 2.12875 0.00000 0.00000 -0.00002 -0.00002 2.12873 R26 5.37616 0.00111 0.00000 -0.04604 -0.04605 5.33011 R27 4.87831 0.00128 0.00000 -0.06033 -0.06034 4.81797 R28 4.54335 0.00030 0.00000 -0.01144 -0.01142 4.53193 R29 5.06641 -0.00005 0.00000 0.00007 0.00006 5.06648 R30 5.18351 0.00018 0.00000 -0.00533 -0.00532 5.17819 R31 4.87828 0.00129 0.00000 -0.05751 -0.05753 4.82075 R32 4.54393 0.00030 0.00000 -0.01088 -0.01086 4.53307 R33 5.06743 -0.00005 0.00000 0.00121 0.00120 5.06863 R34 5.18387 0.00019 0.00000 -0.00505 -0.00504 5.17883 R35 2.64311 -0.00061 0.00000 0.01308 0.01304 2.65615 R36 2.06373 -0.00044 0.00000 -0.00006 -0.00007 2.06366 R37 2.81453 -0.00042 0.00000 -0.00950 -0.00942 2.80511 R38 2.06373 -0.00042 0.00000 -0.00027 -0.00030 2.06343 R39 2.81448 -0.00042 0.00000 -0.00961 -0.00952 2.80496 R40 2.30576 0.00002 0.00000 -0.00025 -0.00024 2.30552 R41 2.66436 -0.00014 0.00000 -0.00540 -0.00545 2.65891 R42 2.30575 0.00002 0.00000 -0.00026 -0.00025 2.30550 R43 2.66452 -0.00017 0.00000 -0.00541 -0.00546 2.65906 A1 1.98451 0.00011 0.00000 -0.00487 -0.00495 1.97956 A2 1.86956 -0.00022 0.00000 0.00507 0.00510 1.87466 A3 1.92641 0.00007 0.00000 -0.00660 -0.00660 1.91981 A4 1.90407 -0.00006 0.00000 0.00562 0.00560 1.90967 A5 1.92051 -0.00006 0.00000 0.00139 0.00138 1.92189 A6 1.54919 -0.00008 0.00000 0.00099 0.00099 1.55018 A7 1.85335 0.00016 0.00000 0.00001 0.00003 1.85338 A8 2.72516 0.00020 0.00000 -0.01077 -0.01078 2.71438 A9 1.41491 -0.00023 0.00000 0.00454 0.00455 1.41946 A10 2.10013 0.00007 0.00000 -0.00622 -0.00655 2.09358 A11 2.01980 0.00012 0.00000 -0.00238 -0.00260 2.01720 A12 2.19171 -0.00052 0.00000 0.01713 0.01718 2.20889 A13 1.37489 -0.00011 0.00000 0.01013 0.01017 1.38506 A14 2.10797 0.00009 0.00000 -0.00462 -0.00486 2.10311 A15 2.13627 -0.00046 0.00000 0.01864 0.01866 2.15493 A16 1.41100 -0.00007 0.00000 0.00499 0.00503 1.41603 A17 1.48415 -0.00017 0.00000 0.00717 0.00716 1.49132 A18 0.87188 -0.00037 0.00000 0.00628 0.00628 0.87817 A19 2.06461 0.00011 0.00000 -0.00488 -0.00496 2.05965 A20 2.11311 -0.00010 0.00000 -0.00267 -0.00259 2.11051 A21 2.09131 0.00003 0.00000 0.00573 0.00568 2.09698 A22 1.56915 -0.00010 0.00000 0.00312 0.00312 1.57227 A23 1.82369 -0.00017 0.00000 0.00114 0.00105 1.82474 A24 1.99853 -0.00014 0.00000 0.00709 0.00697 2.00551 A25 1.58007 0.00003 0.00000 0.00515 0.00514 1.58521 A26 2.06461 0.00012 0.00000 -0.00476 -0.00484 2.05977 A27 2.09130 0.00003 0.00000 0.00570 0.00566 2.09696 A28 1.56917 -0.00010 0.00000 0.00261 0.00261 1.57178 A29 1.82373 -0.00017 0.00000 0.00039 0.00030 1.82404 A30 2.11311 -0.00011 0.00000 -0.00266 -0.00259 2.11052 A31 1.99851 -0.00014 0.00000 0.00701 0.00691 2.00542 A32 1.58006 0.00003 0.00000 0.00507 0.00507 1.58513 A33 2.10011 0.00006 0.00000 -0.00591 -0.00621 2.09390 A34 2.10798 0.00011 0.00000 -0.00459 -0.00480 2.10318 A35 2.13623 -0.00047 0.00000 0.01732 0.01734 2.15357 A36 2.01980 0.00012 0.00000 -0.00185 -0.00205 2.01774 A37 2.19172 -0.00052 0.00000 0.01599 0.01603 2.20775 A38 1.37493 -0.00011 0.00000 0.00966 0.00970 1.38463 A39 1.41096 -0.00007 0.00000 0.00503 0.00507 1.41602 A40 1.48417 -0.00017 0.00000 0.00680 0.00680 1.49097 A41 0.87183 -0.00038 0.00000 0.00588 0.00589 0.87771 A42 1.98452 0.00012 0.00000 -0.00468 -0.00476 1.97976 A43 1.92049 -0.00006 0.00000 0.00145 0.00144 1.92193 A44 1.90407 -0.00006 0.00000 0.00580 0.00577 1.90984 A45 1.54914 -0.00008 0.00000 0.00043 0.00043 1.54957 A46 1.92640 0.00007 0.00000 -0.00651 -0.00650 1.91991 A47 1.86956 -0.00023 0.00000 0.00450 0.00454 1.87410 A48 1.85338 0.00016 0.00000 0.00003 0.00005 1.85342 A49 1.41494 -0.00023 0.00000 0.00437 0.00438 1.41932 A50 2.72518 0.00020 0.00000 -0.01032 -0.01033 2.71485 A51 1.87170 0.00010 0.00000 -0.00562 -0.00564 1.86606 A52 2.20295 0.00005 0.00000 -0.00410 -0.00412 2.19882 A53 1.96159 0.00010 0.00000 -0.00589 -0.00590 1.95569 A54 0.84919 -0.00001 0.00000 -0.00075 -0.00078 0.84841 A55 1.87167 0.00010 0.00000 -0.00548 -0.00550 1.86617 A56 2.20287 0.00005 0.00000 -0.00399 -0.00401 2.19885 A57 1.96149 0.00010 0.00000 -0.00585 -0.00586 1.95563 A58 0.84908 -0.00001 0.00000 -0.00087 -0.00090 0.84819 A59 0.94180 -0.00028 0.00000 0.00924 0.00920 0.95100 A60 0.85646 -0.00031 0.00000 0.01035 0.01036 0.86682 A61 1.57241 0.00010 0.00000 -0.00294 -0.00294 1.56947 A62 2.27134 -0.00041 0.00000 0.01865 0.01865 2.28999 A63 1.87554 0.00001 0.00000 0.00188 0.00188 1.87743 A64 0.83111 -0.00029 0.00000 0.00838 0.00841 0.83952 A65 1.59245 0.00008 0.00000 -0.00092 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-0.00055 1.32253 D233 -1.82921 -0.00014 0.00000 0.00017 0.00021 -1.82900 D234 -0.79146 0.00021 0.00000 -0.00640 -0.00644 -0.79790 D235 0.81070 0.00023 0.00000 -0.00760 -0.00767 0.80303 D236 -2.34159 0.00013 0.00000 -0.00687 -0.00691 -2.34850 D237 1.55782 -0.00003 0.00000 0.00469 0.00470 1.56251 D238 -3.12322 -0.00001 0.00000 0.00349 0.00347 -3.11975 D239 0.00768 -0.00011 0.00000 0.00422 0.00422 0.01191 D240 -1.99820 0.00042 0.00000 -0.02733 -0.02727 -2.02547 D241 -0.39605 0.00044 0.00000 -0.02853 -0.02850 -0.42455 D242 2.73485 0.00034 0.00000 -0.02781 -0.02774 2.70711 D243 -0.14717 0.00017 0.00000 -0.00648 -0.00650 -0.15366 D244 0.95321 0.00025 0.00000 -0.00888 -0.00891 0.94429 D245 -1.08767 -0.00026 0.00000 0.00871 0.00875 -1.07892 D246 0.01270 -0.00019 0.00000 0.00631 0.00633 0.01904 D247 2.06241 -0.00018 0.00000 0.00860 0.00861 2.07102 D248 -3.12040 -0.00011 0.00000 0.00619 0.00620 -3.11421 D249 0.14719 -0.00017 0.00000 0.00701 0.00703 0.15422 D250 -0.95326 -0.00024 0.00000 0.00930 0.00934 -0.94392 D251 1.08783 0.00026 0.00000 -0.00881 -0.00885 1.07899 D252 -0.01262 0.00018 0.00000 -0.00651 -0.00654 -0.01916 D253 -2.06220 0.00018 0.00000 -0.00824 -0.00825 -2.07045 D254 3.12054 0.00011 0.00000 -0.00595 -0.00595 3.11459 Item Value Threshold Converged? Maximum Force 0.002160 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.037134 0.001800 NO RMS Displacement 0.005290 0.001200 NO Predicted change in Energy= 8.555774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960030 0.761865 1.437814 2 6 0 1.364831 1.353484 0.132415 3 6 0 2.298487 0.699218 -0.668087 4 6 0 2.298544 -0.699934 -0.667895 5 6 0 1.365746 -1.354223 0.133651 6 6 0 0.960150 -0.761722 1.438245 7 1 0 1.205263 2.439962 0.032219 8 1 0 1.682831 1.136611 2.216323 9 1 0 -0.051849 1.148427 1.737730 10 1 0 2.890551 -1.252314 -1.412074 11 1 0 1.205526 -2.440599 0.033203 12 1 0 -0.051791 -1.148335 1.738088 13 1 0 1.682872 -1.136093 2.217006 14 1 0 2.890715 1.251485 -1.412229 15 6 0 -0.284873 -0.702665 -1.091985 16 6 0 -0.284490 0.702910 -1.091848 17 1 0 0.089215 -1.353055 -1.885465 18 1 0 0.089437 1.353534 -1.885043 19 6 0 -1.416090 -1.137696 -0.234930 20 6 0 -1.415679 1.137920 -0.234881 21 8 0 -1.880629 2.216877 0.093930 22 8 0 -1.881518 -2.216615 0.093374 23 8 0 -2.066147 0.000169 0.277352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489276 0.000000 3 C 2.496039 1.393048 0.000000 4 C 2.891797 2.393501 1.399152 0.000000 5 C 2.518586 2.707708 2.393619 1.393084 0.000000 6 C 1.523588 2.518543 2.891734 2.496186 1.489138 7 H 2.202690 1.102694 2.171579 3.397701 3.798932 8 H 1.126478 2.119158 2.981638 3.474293 3.262257 9 H 1.123957 2.150829 3.393203 3.837684 3.293312 10 H 3.988194 3.391674 2.170837 1.099726 2.173633 11 H 3.505564 3.798723 3.397768 2.171668 1.102712 12 H 2.182387 3.293038 3.837569 3.393213 2.150818 13 H 2.175290 3.262616 3.474350 2.981936 2.118612 14 H 3.477070 2.173626 1.099763 2.170884 3.391900 15 C 3.177187 2.906619 2.969633 2.617996 2.156676 16 C 2.819839 2.154605 2.617510 2.969810 2.908078 17 H 4.034277 3.608932 3.251880 2.605797 2.388799 18 H 3.485596 2.386790 2.605574 3.252435 3.610545 19 C 3.471650 3.751592 4.166529 3.765315 2.814489 20 C 2.929730 2.812936 3.764991 4.166612 3.752721 21 O 3.463008 3.358562 4.510984 5.153024 4.826311 22 O 4.330503 4.825548 5.153091 4.511404 3.360068 23 O 3.329354 3.691081 4.520239 4.520416 3.692278 6 7 8 9 10 6 C 0.000000 7 H 3.505392 0.000000 8 H 2.175165 2.587876 0.000000 9 H 2.182316 2.481363 1.799530 0.000000 10 H 3.477275 4.308025 4.508970 4.933816 0.000000 11 H 2.202948 4.880562 4.217851 4.167435 2.517967 12 H 1.124010 4.167259 2.908367 2.296762 4.311810 13 H 1.126476 4.217768 2.272704 2.908263 3.826514 14 H 3.988143 2.517867 3.826038 4.311791 2.503799 15 C 2.820574 3.655195 4.266111 3.389415 3.238500 16 C 3.177364 2.549557 3.873298 2.873868 3.742502 17 H 3.486438 4.394321 5.055958 4.405095 2.842838 18 H 4.034438 2.470079 4.405356 3.631325 3.854916 19 C 2.930425 4.443254 4.558994 3.313443 4.466090 20 C 3.471679 2.938706 3.950844 2.398195 5.063853 21 O 4.330042 3.094561 4.285998 2.681063 6.088308 22 O 3.464169 5.587098 5.334381 4.168345 5.095968 23 O 3.329658 4.088375 4.371035 2.740182 5.384396 11 12 13 14 15 11 H 0.000000 12 H 2.481416 0.000000 13 H 2.588163 1.799602 0.000000 14 H 4.308204 4.933758 4.508964 0.000000 15 C 2.551030 2.874415 3.874184 3.742408 0.000000 16 C 3.656164 3.389659 4.266257 3.238133 1.405575 17 H 2.471880 3.632069 4.406482 3.854346 1.092044 18 H 4.395540 4.405266 5.056093 2.842732 2.235398 19 C 2.939783 2.398796 3.951653 5.063871 1.484401 20 C 4.443915 3.313571 4.558936 4.465878 2.324027 21 O 5.587497 4.168039 5.333704 5.095706 3.532217 22 O 3.095744 2.682201 4.287448 6.088412 2.499279 23 O 4.089108 2.740518 4.371326 5.384325 2.354145 16 17 18 19 20 16 C 0.000000 17 H 2.235280 0.000000 18 H 1.091921 2.706589 0.000000 19 C 2.324362 2.244235 3.345999 0.000000 20 C 1.484323 3.345757 2.243858 2.275616 0.000000 21 O 2.499165 4.532406 2.922817 3.402514 1.220018 22 O 3.532545 2.923240 4.532633 1.220030 3.402596 23 O 2.354327 3.339847 3.339775 1.407033 1.407114 21 22 23 21 O 0.000000 22 O 4.433492 0.000000 23 O 2.232007 2.232054 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954599 -0.762038 1.440606 2 6 0 -1.363253 -1.353756 0.136453 3 6 0 -2.299458 -0.699678 -0.661221 4 6 0 -2.299773 0.699474 -0.661055 5 6 0 -1.364667 1.353951 0.137642 6 6 0 -0.955001 0.761550 1.441010 7 1 0 -1.203789 -2.440206 0.035793 8 1 0 -1.674964 -1.136903 2.221313 9 1 0 0.058257 -1.148406 1.737455 10 1 0 -2.894140 1.251730 -1.403443 11 1 0 -1.204955 2.440355 0.036689 12 1 0 0.057774 1.148356 1.737771 13 1 0 -1.675424 1.135801 2.221955 14 1 0 -2.893839 -1.252069 -1.403551 15 6 0 0.282343 0.702677 -1.092989 16 6 0 0.282221 -0.702898 -1.092824 17 1 0 -0.094273 1.352982 -1.885341 18 1 0 -0.093992 -1.353607 -1.884869 19 6 0 1.416077 1.137933 -0.239381 20 6 0 1.416088 -1.137683 -0.239289 21 8 0 1.882236 -2.216547 0.088129 22 8 0 1.882299 2.216945 0.087489 23 8 0 2.067898 0.000199 0.270946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228450 0.8876426 0.6793938 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 471.3466340215 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) = -0.500809097585E-01 A.U. after 14 cycles Convg = 0.4378D-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 0.000466253 -0.001145356 0.000846212 2 6 0.000186736 0.001716888 0.001773854 3 6 0.001266668 -0.003699630 -0.001526418 4 6 0.001218434 0.003620195 -0.001374897 5 6 0.000104052 -0.001601107 0.001452994 6 6 0.000479841 0.001081296 0.000888008 7 1 0.000213036 0.000093746 -0.000132560 8 1 -0.000042296 -0.000605168 -0.000205887 9 1 -0.000071411 -0.000315854 0.000506586 10 1 0.000466216 -0.000208374 0.000793637 11 1 0.000234323 -0.000058665 -0.000099849 12 1 -0.000046026 0.000327379 0.000487449 13 1 -0.000051992 0.000626608 -0.000156252 14 1 0.000450875 0.000192055 0.000802367 15 6 0.002798906 -0.005425824 -0.001925815 16 6 0.002743163 0.005278564 -0.001875555 17 1 -0.001141030 0.000278783 -0.001892835 18 1 -0.001133583 -0.000254386 -0.002034728 19 6 -0.001808055 -0.002210858 -0.000358203 20 6 -0.001929363 0.002239430 -0.000190457 21 8 -0.000559038 0.001625368 0.000749496 22 8 -0.000529694 -0.001597445 0.000764914 23 8 -0.003316012 0.000042355 0.002707940 ------------------------------------------------------------------- Cartesian Forces: Max 0.005425824 RMS 0.001639491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003641694 RMS 0.000463695 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 --- -0.02473 0.00754 0.00791 0.00861 0.01468 Eigenvalues --- 0.01490 0.01567 0.01880 0.02199 0.02280 Eigenvalues --- 0.02542 0.02733 0.02863 0.03042 0.03072 Eigenvalues --- 0.03168 0.03275 0.03490 0.03609 0.03673 Eigenvalues --- 0.04083 0.04400 0.04521 0.04990 0.05219 Eigenvalues --- 0.05255 0.05657 0.05680 0.06002 0.06216 Eigenvalues --- 0.06776 0.07065 0.07399 0.07454 0.08998 Eigenvalues --- 0.09126 0.10738 0.11606 0.11821 0.13066 Eigenvalues --- 0.13733 0.14772 0.16634 0.19903 0.21386 Eigenvalues --- 0.23023 0.23981 0.24687 0.25120 0.25872 Eigenvalues --- 0.27007 0.28217 0.28657 0.30916 0.30916 Eigenvalues --- 0.31303 0.33443 0.33726 0.33726 0.35628 Eigenvalues --- 0.41683 0.76640 0.76719 Eigenvectors required to have negative eigenvalues: R8 R21 R31 R27 R10 1 0.31641 0.31500 0.21428 0.21388 0.17407 R23 R5 R26 R9 R22 1 0.17322 0.16324 0.16229 0.15235 0.14809 RFO step: Lambda0=1.831931220D-05 Lambda=-4.14142000D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00269922 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81432 0.00047 0.00000 0.00171 0.00170 2.81602 R2 2.87916 -0.00057 0.00000 -0.00338 -0.00338 2.87578 R3 2.12873 -0.00037 0.00000 -0.00106 -0.00106 2.12768 R4 2.12397 0.00096 0.00000 0.00139 0.00139 2.12536 R5 5.32872 0.00057 0.00000 0.01257 0.01258 5.34130 R6 2.63248 0.00157 0.00000 0.00051 0.00050 2.63298 R7 2.08379 0.00015 0.00000 0.00016 0.00015 2.08394 R8 4.07161 -0.00021 0.00000 0.01318 0.01318 4.08480 R9 4.51038 0.00069 0.00000 0.02165 0.02166 4.53203 R10 5.31568 0.00112 0.00000 0.01603 0.01602 5.33170 R11 2.64401 -0.00112 0.00000 -0.00201 -0.00202 2.64199 R12 2.07825 -0.00020 0.00000 -0.00058 -0.00058 2.07768 R13 4.94638 0.00035 0.00000 0.01021 0.01021 4.95659 R14 4.92382 0.00086 0.00000 0.01914 0.01915 4.94297 R15 2.63255 0.00147 0.00000 0.00017 0.00016 2.63271 R16 2.07818 -0.00018 0.00000 -0.00050 -0.00050 2.07768 R17 4.94730 0.00034 0.00000 0.01069 0.01069 4.95799 R18 4.92424 0.00083 0.00000 0.01918 0.01919 4.94343 R19 2.81406 0.00052 0.00000 0.00191 0.00190 2.81597 R20 2.08382 0.00015 0.00000 0.00007 0.00007 2.08390 R21 4.07553 -0.00024 0.00000 0.01412 0.01412 4.08965 R22 4.51418 0.00063 0.00000 0.02161 0.02162 4.53579 R23 5.31861 0.00108 0.00000 0.01660 0.01660 5.33521 R24 2.12407 0.00093 0.00000 0.00131 0.00131 2.12538 R25 2.12873 -0.00035 0.00000 -0.00098 -0.00098 2.12776 R26 5.33011 0.00057 0.00000 0.01309 0.01309 5.34320 R27 4.81797 -0.00009 0.00000 0.00870 0.00870 4.82667 R28 4.53193 0.00000 0.00000 0.01050 0.01050 4.54243 R29 5.06648 0.00074 0.00000 0.00472 0.00471 5.07119 R30 5.17819 0.00059 0.00000 0.00762 0.00761 5.18581 R31 4.82075 -0.00013 0.00000 0.00973 0.00973 4.83048 R32 4.53307 0.00001 0.00000 0.01088 0.01088 4.54395 R33 5.06863 0.00073 0.00000 0.00444 0.00443 5.07306 R34 5.17883 0.00061 0.00000 0.00797 0.00796 5.18679 R35 2.65615 0.00364 0.00000 0.00877 0.00879 2.66494 R36 2.06366 0.00033 0.00000 0.00145 0.00144 2.06511 R37 2.80511 0.00259 0.00000 0.01136 0.01137 2.81648 R38 2.06343 0.00040 0.00000 0.00177 0.00177 2.06520 R39 2.80496 0.00267 0.00000 0.01185 0.01186 2.81682 R40 2.30552 0.00117 0.00000 0.00167 0.00168 2.30720 R41 2.65891 0.00302 0.00000 0.00776 0.00776 2.66667 R42 2.30550 0.00119 0.00000 0.00171 0.00171 2.30721 R43 2.65906 0.00294 0.00000 0.00756 0.00756 2.66662 A1 1.97956 0.00023 0.00000 0.00117 0.00116 1.98073 A2 1.87466 0.00008 0.00000 -0.00024 -0.00024 1.87442 A3 1.91981 -0.00003 0.00000 0.00242 0.00242 1.92223 A4 1.90967 -0.00035 0.00000 -0.00431 -0.00431 1.90536 A5 1.92189 0.00013 0.00000 -0.00136 -0.00136 1.92053 A6 1.55018 0.00039 0.00000 0.00130 0.00130 1.55148 A7 1.85338 -0.00009 0.00000 0.00238 0.00237 1.85574 A8 2.71438 -0.00012 0.00000 0.00140 0.00139 2.71577 A9 1.41946 0.00020 0.00000 0.00087 0.00087 1.42033 A10 2.09358 -0.00025 0.00000 -0.00116 -0.00116 2.09241 A11 2.01720 0.00027 0.00000 0.00273 0.00273 2.01993 A12 2.20889 0.00025 0.00000 -0.00172 -0.00171 2.20717 A13 1.38506 -0.00012 0.00000 -0.00083 -0.00083 1.38423 A14 2.10311 -0.00005 0.00000 -0.00069 -0.00069 2.10242 A15 2.15493 0.00027 0.00000 0.00008 0.00008 2.15501 A16 1.41603 -0.00004 0.00000 -0.00103 -0.00103 1.41500 A17 1.49132 -0.00002 0.00000 -0.00044 -0.00043 1.49088 A18 0.87817 0.00049 0.00000 -0.00029 -0.00029 0.87788 A19 2.05965 0.00015 0.00000 0.00121 0.00121 2.06086 A20 2.11051 -0.00012 0.00000 -0.00262 -0.00263 2.10788 A21 2.09698 0.00004 0.00000 0.00253 0.00252 2.09951 A22 1.57227 0.00048 0.00000 0.00127 0.00127 1.57354 A23 1.82474 0.00048 0.00000 -0.00009 -0.00008 1.82465 A24 2.00551 0.00001 0.00000 0.00177 0.00177 2.00728 A25 1.58521 -0.00003 0.00000 0.00249 0.00250 1.58771 A26 2.05977 0.00014 0.00000 0.00120 0.00121 2.06098 A27 2.09696 0.00004 0.00000 0.00255 0.00254 2.09950 A28 1.57178 0.00048 0.00000 0.00090 0.00090 1.57268 A29 1.82404 0.00046 0.00000 -0.00043 -0.00043 1.82361 A30 2.11052 -0.00011 0.00000 -0.00266 -0.00268 2.10785 A31 2.00542 0.00001 0.00000 0.00185 0.00185 2.00727 A32 1.58513 -0.00002 0.00000 0.00267 0.00268 1.58781 A33 2.09390 -0.00023 0.00000 -0.00110 -0.00110 2.09281 A34 2.10318 -0.00006 0.00000 -0.00057 -0.00057 2.10261 A35 2.15357 0.00029 0.00000 -0.00015 -0.00016 2.15341 A36 2.01774 0.00025 0.00000 0.00259 0.00260 2.02034 A37 2.20775 0.00024 0.00000 -0.00202 -0.00201 2.20574 A38 1.38463 -0.00012 0.00000 -0.00094 -0.00094 1.38369 A39 1.41602 -0.00003 0.00000 -0.00091 -0.00091 1.41511 A40 1.49097 -0.00001 0.00000 -0.00028 -0.00028 1.49069 A41 0.87771 0.00048 0.00000 -0.00056 -0.00056 0.87716 A42 1.97976 0.00022 0.00000 0.00110 0.00110 1.98086 A43 1.92193 0.00013 0.00000 -0.00141 -0.00141 1.92052 A44 1.90984 -0.00036 0.00000 -0.00437 -0.00437 1.90547 A45 1.54957 0.00040 0.00000 0.00108 0.00108 1.55065 A46 1.91991 -0.00003 0.00000 0.00245 0.00244 1.92235 A47 1.87410 0.00010 0.00000 0.00001 0.00001 1.87411 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0.00389 -1.82511 D234 -0.79790 -0.00011 0.00000 0.00034 0.00034 -0.79755 D235 0.80303 -0.00010 0.00000 -0.00409 -0.00409 0.79894 D236 -2.34850 0.00032 0.00000 0.00290 0.00290 -2.34560 D237 1.56251 -0.00045 0.00000 -0.00217 -0.00217 1.56034 D238 -3.11975 -0.00044 0.00000 -0.00660 -0.00660 -3.12635 D239 0.01191 -0.00002 0.00000 0.00039 0.00039 0.01229 D240 -2.02547 -0.00037 0.00000 -0.00493 -0.00493 -2.03040 D241 -0.42455 -0.00035 0.00000 -0.00936 -0.00936 -0.43391 D242 2.70711 0.00006 0.00000 -0.00237 -0.00237 2.70474 D243 -0.15366 -0.00005 0.00000 0.00014 0.00014 -0.15353 D244 0.94429 -0.00033 0.00000 0.00138 0.00138 0.94567 D245 -1.07892 0.00024 0.00000 -0.00069 -0.00068 -1.07960 D246 0.01904 -0.00004 0.00000 0.00056 0.00056 0.01960 D247 2.07102 -0.00009 0.00000 -0.00647 -0.00646 2.06456 D248 -3.11421 -0.00037 0.00000 -0.00522 -0.00521 -3.11942 D249 0.15422 0.00005 0.00000 0.00013 0.00013 0.15435 D250 -0.94392 0.00034 0.00000 -0.00116 -0.00116 -0.94508 D251 1.07899 -0.00024 0.00000 0.00070 0.00070 1.07968 D252 -0.01916 0.00004 0.00000 -0.00059 -0.00059 -0.01974 D253 -2.07045 0.00008 0.00000 0.00623 0.00622 -2.06423 D254 3.11459 0.00037 0.00000 0.00494 0.00494 3.11952 Item Value Threshold Converged? Maximum Force 0.003642 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.016529 0.001800 NO RMS Displacement 0.002699 0.001200 NO Predicted change in Energy=-1.990719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960888 0.760900 1.438000 2 6 0 1.367538 1.354442 0.133022 3 6 0 2.300652 0.698608 -0.667290 4 6 0 2.300869 -0.699476 -0.666979 5 6 0 1.368791 -1.355327 0.134277 6 6 0 0.961095 -0.760897 1.438489 7 1 0 1.209015 2.440992 0.031062 8 1 0 1.685294 1.130954 2.216451 9 1 0 -0.051705 1.146230 1.739838 10 1 0 2.896349 -1.254127 -1.406290 11 1 0 1.209629 -2.441742 0.032164 12 1 0 -0.051547 -1.146299 1.740108 13 1 0 1.685243 -1.130384 2.217510 14 1 0 2.896246 1.253126 -1.406605 15 6 0 -0.287140 -0.704913 -1.097954 16 6 0 -0.286706 0.705313 -1.097645 17 1 0 0.085305 -1.354423 -1.893975 18 1 0 0.085496 1.354892 -1.893790 19 6 0 -1.421916 -1.141032 -0.235731 20 6 0 -1.421614 1.141549 -0.235343 21 8 0 -1.883649 2.220910 0.099559 22 8 0 -1.884330 -2.220357 0.098738 23 8 0 -2.072671 0.000274 0.279297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490175 0.000000 3 C 2.496216 1.393313 0.000000 4 C 2.891225 2.393677 1.398083 0.000000 5 C 2.518828 2.709770 2.393642 1.393171 0.000000 6 C 1.521797 2.518750 2.891172 2.496351 1.490145 7 H 2.205391 1.102776 2.171467 3.397344 3.801081 8 H 1.125918 2.119337 2.980193 3.470386 3.258407 9 H 1.124691 2.153940 3.395322 3.838490 3.294453 10 H 3.987020 3.392842 2.171209 1.099461 2.171871 11 H 3.506446 3.800806 3.397258 2.171428 1.102750 12 H 2.180298 3.293969 3.838240 3.395230 2.154007 13 H 2.170087 3.258893 3.470736 2.980764 2.119103 14 H 3.475583 2.172019 1.099459 2.171214 3.392855 15 C 3.183904 2.914482 2.975232 2.623655 2.164149 16 C 2.826495 2.161581 2.622912 2.975643 2.916255 17 H 4.042683 3.618119 3.259977 2.615951 2.400238 18 H 3.495706 2.398250 2.615708 3.260885 3.620110 19 C 3.477998 3.760907 4.174689 3.773603 2.823273 20 C 2.936203 2.821416 3.773333 4.175233 3.762628 21 O 3.466186 3.364833 4.518167 5.160080 4.834154 22 O 4.333218 4.832702 5.159576 4.518329 3.366353 23 O 3.335210 3.700028 4.528758 4.529122 3.701668 6 7 8 9 10 6 C 0.000000 7 H 3.506338 0.000000 8 H 2.169974 2.592097 0.000000 9 H 2.180300 2.487114 1.801266 0.000000 10 H 3.475810 4.308942 4.503279 4.934659 0.000000 11 H 2.205620 4.882734 4.214442 4.169011 2.514876 12 H 1.124701 4.168754 2.903343 2.292529 4.312950 13 H 1.125959 4.214507 2.261338 2.903124 3.822828 14 H 3.986936 2.514888 3.822024 4.312997 2.507253 15 C 2.827502 3.661950 4.271555 3.396354 3.245198 16 C 3.184141 2.554162 3.879844 2.881136 3.750534 17 H 3.496369 4.401553 5.062871 4.413233 2.854796 18 H 4.043182 2.479307 4.416286 3.642199 3.865945 19 C 2.937048 4.452401 4.563975 3.318421 4.475534 20 C 3.478264 2.946139 3.957814 2.403750 5.074957 21 O 4.333183 3.101242 4.290291 2.683556 6.098512 22 O 3.467189 5.594778 5.334623 4.169608 5.104272 23 O 3.335692 4.097339 4.376449 2.744212 5.394987 11 12 13 14 15 11 H 0.000000 12 H 2.487129 0.000000 13 H 2.592606 1.801279 0.000000 14 H 4.308919 4.934423 4.503538 0.000000 15 C 2.556181 2.881826 3.881188 3.750084 0.000000 16 C 3.663256 3.396559 4.271840 3.244494 1.410227 17 H 2.481205 3.642609 4.417499 3.865001 1.092807 18 H 4.403113 4.413610 5.063455 2.854475 2.239422 19 C 2.947650 2.404553 3.958906 5.074393 1.490417 20 C 4.453648 3.318696 4.564070 4.475291 2.332499 21 O 5.595823 4.169664 5.334218 5.104169 3.541655 22 O 3.102583 2.684546 4.291746 6.097954 2.505924 23 O 4.098538 2.744730 4.376869 5.394631 2.362674 16 17 18 19 20 16 C 0.000000 17 H 2.239430 0.000000 18 H 1.092856 2.709315 0.000000 19 C 2.332507 2.251005 3.354264 0.000000 20 C 1.490598 3.354361 2.251075 2.282582 0.000000 21 O 2.506104 4.542462 2.932739 3.410025 1.220924 22 O 3.541650 2.932611 4.542333 1.220917 3.410004 23 O 2.362778 3.348906 3.348878 1.411140 1.411112 21 22 23 21 O 0.000000 22 O 4.441267 0.000000 23 O 2.235902 2.235906 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955871 -0.761383 1.440653 2 6 0 -1.366666 -1.355082 0.137046 3 6 0 -2.302799 -0.699667 -0.660077 4 6 0 -2.303676 0.698416 -0.659726 5 6 0 -1.369194 1.354686 0.138382 6 6 0 -0.956794 0.760414 1.441186 7 1 0 -1.207978 -2.441554 0.034518 8 1 0 -1.677457 -1.131800 2.221547 9 1 0 0.057922 -1.146243 1.739043 10 1 0 -2.901922 1.252806 -1.396996 11 1 0 -1.210892 2.441179 0.035760 12 1 0 0.056683 1.146285 1.739379 13 1 0 -1.678470 1.129538 2.222670 14 1 0 -2.900638 -1.254446 -1.397383 15 6 0 0.282854 0.705087 -1.099479 16 6 0 0.283086 -0.705140 -1.099209 17 1 0 -0.092596 1.354442 -1.894213 18 1 0 -0.091508 -1.354873 -1.894104 19 6 0 1.420342 1.141719 -0.241098 20 6 0 1.421119 -1.140863 -0.240775 21 8 0 1.884797 -2.220015 0.092527 22 8 0 1.883379 2.221252 0.091830 23 8 0 2.073380 0.000705 0.271686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191899 0.8842669 0.6770354 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 470.8078312356 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) = -0.502759210587E-01 A.U. after 13 cycles Convg = 0.8127D-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 0.000036338 0.000214614 -0.000099008 2 6 0.000072579 0.000972280 0.001656205 3 6 0.000585671 -0.001718747 -0.000744903 4 6 0.000620482 0.001716235 -0.000711478 5 6 -0.000128179 -0.000894193 0.001547453 6 6 0.000080643 -0.000283762 -0.000098844 7 1 0.000119032 -0.000148071 0.000058509 8 1 0.000035437 0.000056777 0.000023009 9 1 0.000444418 -0.000152914 0.000159268 10 1 0.000488438 -0.000083964 0.000387259 11 1 0.000130723 0.000154998 0.000081524 12 1 0.000446292 0.000148495 0.000137129 13 1 0.000018050 -0.000035895 0.000029264 14 1 0.000478369 0.000086217 0.000386036 15 6 -0.001651509 -0.000110669 0.001111030 16 6 -0.001717334 0.000107918 0.001086732 17 1 -0.001216586 0.000687413 -0.000784063 18 1 -0.001257884 -0.000699140 -0.000824166 19 6 0.000010381 0.001501694 -0.000742978 20 6 0.000000141 -0.001511590 -0.000710305 21 8 0.000554490 -0.001280825 -0.000360578 22 8 0.000539796 0.001252285 -0.000328297 23 8 0.001310213 0.000020844 -0.001258798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718747 RMS 0.000784692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001495671 RMS 0.000238527 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02614 -0.00626 0.00752 0.00791 0.01030 Eigenvalues --- 0.01492 0.01567 0.01840 0.01923 0.02202 Eigenvalues --- 0.02280 0.02545 0.02863 0.02941 0.03046 Eigenvalues --- 0.03127 0.03271 0.03450 0.03603 0.03669 Eigenvalues --- 0.04077 0.04403 0.04441 0.04984 0.05113 Eigenvalues --- 0.05224 0.05659 0.05694 0.06011 0.06215 Eigenvalues --- 0.06786 0.07067 0.07394 0.07427 0.08995 Eigenvalues --- 0.09132 0.10717 0.11617 0.11824 0.13074 Eigenvalues --- 0.13757 0.14781 0.16757 0.19948 0.21371 Eigenvalues --- 0.23085 0.24070 0.24715 0.25548 0.25949 Eigenvalues --- 0.27018 0.28672 0.29302 0.30916 0.30918 Eigenvalues --- 0.31868 0.33474 0.33726 0.33728 0.36017 Eigenvalues --- 0.42401 0.76700 0.76960 Eigenvectors required to have negative eigenvalues: R21 R8 R31 R27 R9 1 0.32940 0.32586 0.22306 0.21746 0.20280 R22 R23 R10 R26 R5 1 0.20027 0.18631 0.18379 0.18142 0.18020 RFO step: Lambda0=2.231026525D-05 Lambda=-6.61319434D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.01329799 RMS(Int)= 0.00031308 Iteration 2 RMS(Cart)= 0.00021191 RMS(Int)= 0.00019054 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00019054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81602 -0.00028 0.00000 -0.00099 -0.00101 2.81502 R2 2.87578 -0.00017 0.00000 0.00233 0.00231 2.87809 R3 2.12768 0.00006 0.00000 0.00001 0.00001 2.12768 R4 2.12536 -0.00052 0.00000 -0.00744 -0.00742 2.11793 R5 5.34130 0.00009 0.00000 0.02098 0.02110 5.36241 R6 2.63298 0.00047 0.00000 0.01264 0.01256 2.64554 R7 2.08394 -0.00020 0.00000 -0.00005 0.00007 2.08402 R8 4.08480 0.00043 0.00000 -0.00586 -0.00596 4.07884 R9 4.53203 0.00044 0.00000 0.08950 0.08936 4.62139 R10 5.33170 -0.00038 0.00000 0.00152 0.00127 5.33297 R11 2.64199 -0.00110 0.00000 -0.02262 -0.02237 2.61962 R12 2.07768 0.00004 0.00000 0.00024 0.00024 2.07792 R13 4.95659 0.00054 0.00000 0.04230 0.04205 4.99863 R14 4.94297 0.00049 0.00000 0.13120 0.13166 5.07464 R15 2.63271 0.00049 0.00000 0.01232 0.01222 2.64493 R16 2.07768 0.00005 0.00000 0.00039 0.00039 2.07807 R17 4.95799 0.00054 0.00000 0.04709 0.04686 5.00485 R18 4.94343 0.00049 0.00000 0.13174 0.13211 5.07554 R19 2.81597 -0.00029 0.00000 -0.00140 -0.00146 2.81451 R20 2.08390 -0.00020 0.00000 -0.00020 -0.00010 2.08379 R21 4.08965 0.00040 0.00000 0.00459 0.00452 4.09417 R22 4.53579 0.00041 0.00000 0.09330 0.09317 4.62896 R23 5.33521 -0.00040 0.00000 0.00863 0.00843 5.34364 R24 2.12538 -0.00052 0.00000 -0.00736 -0.00734 2.11804 R25 2.12776 0.00004 0.00000 -0.00005 -0.00005 2.12771 R26 5.34320 0.00008 0.00000 0.02553 0.02568 5.36888 R27 4.82667 0.00022 0.00000 -0.01084 -0.01102 4.81564 R28 4.54243 0.00034 0.00000 0.06016 0.06011 4.60254 R29 5.07119 -0.00027 0.00000 0.00923 0.00922 5.08041 R30 5.18581 -0.00010 0.00000 0.03647 0.03662 5.22243 R31 4.83048 0.00020 0.00000 0.00007 -0.00010 4.83038 R32 4.54395 0.00034 0.00000 0.06279 0.06274 4.60669 R33 5.07306 -0.00027 0.00000 0.00742 0.00741 5.08046 R34 5.18679 -0.00010 0.00000 0.03926 0.03938 5.22617 R35 2.66494 -0.00120 0.00000 -0.00190 -0.00207 2.66287 R36 2.06511 -0.00032 0.00000 -0.00061 -0.00027 2.06484 R37 2.81648 -0.00149 0.00000 -0.02142 -0.02130 2.79518 R38 2.06520 -0.00033 0.00000 -0.00018 0.00023 2.06543 R39 2.81682 -0.00150 0.00000 -0.02040 -0.02024 2.79658 R40 2.30720 -0.00103 0.00000 -0.00646 -0.00634 2.30086 R41 2.66667 -0.00143 0.00000 -0.02100 -0.02118 2.64549 R42 2.30721 -0.00106 0.00000 -0.00661 -0.00650 2.30072 R43 2.66662 -0.00143 0.00000 -0.02161 -0.02183 2.64479 A1 1.98073 -0.00001 0.00000 -0.00328 -0.00335 1.97738 A2 1.87442 -0.00004 0.00000 0.00056 0.00046 1.87489 A3 1.92223 -0.00006 0.00000 0.00434 0.00435 1.92659 A4 1.90536 0.00005 0.00000 -0.01424 -0.01431 1.89105 A5 1.92053 -0.00008 0.00000 -0.00870 -0.00878 1.91175 A6 1.55148 -0.00010 0.00000 0.00080 0.00079 1.55227 A7 1.85574 0.00015 0.00000 0.02316 0.02325 1.87899 A8 2.71577 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0.00003 0.00000 -0.00224 -0.00217 -0.46901 D196 0.00709 -0.00002 0.00000 -0.00566 -0.00564 0.00145 D197 0.48189 0.00000 0.00000 -0.00959 -0.00959 0.47230 D198 0.00024 0.00000 0.00000 0.00098 0.00098 0.00123 D199 1.78046 0.00008 0.00000 0.05113 0.05077 1.83123 D200 -1.84525 -0.00015 0.00000 -0.01364 -0.01350 -1.85875 D201 -2.24645 -0.00005 0.00000 -0.04942 -0.04905 -2.29550 D202 -1.77251 -0.00011 0.00000 -0.05284 -0.05252 -1.82503 D203 -1.29772 -0.00008 0.00000 -0.05678 -0.05647 -1.35419 D204 -1.77936 -0.00008 0.00000 -0.04620 -0.04590 -1.82525 D205 0.00086 0.00000 0.00000 0.00395 0.00389 0.00475 D206 2.65833 -0.00023 0.00000 -0.06082 -0.06038 2.59795 D207 1.37817 0.00018 0.00000 0.01072 0.01065 1.38883 D208 1.85211 0.00013 0.00000 0.00730 0.00718 1.85929 D209 2.32691 0.00015 0.00000 0.00336 0.00323 2.33014 D210 1.84526 0.00015 0.00000 0.01393 0.01381 1.85907 D211 -2.65770 0.00024 0.00000 0.06409 0.06359 -2.59411 D212 -0.00023 0.00000 0.00000 -0.00068 -0.00068 -0.00091 D213 0.27728 -0.00012 0.00000 -0.00744 -0.00750 0.26978 D214 -1.31965 -0.00009 0.00000 0.02951 0.02952 -1.29013 D215 1.82520 0.00004 0.00000 -0.01130 -0.01142 1.81378 D216 -0.02710 -0.00001 0.00000 0.00198 0.00196 -0.02515 D217 -1.62404 0.00003 0.00000 0.03892 0.03898 -1.58506 D218 1.52082 0.00015 0.00000 -0.00189 -0.00196 1.51886 D219 0.79713 -0.00012 0.00000 -0.00033 -0.00033 0.79680 D220 -0.79980 -0.00009 0.00000 0.03662 0.03669 -0.76311 D221 2.34505 0.00003 0.00000 -0.00419 -0.00425 2.34081 D222 -1.55982 -0.00016 0.00000 -0.00199 -0.00195 -1.56176 D223 3.12643 -0.00013 0.00000 0.03496 0.03508 -3.12167 D224 -0.01190 -0.00001 0.00000 -0.00585 -0.00586 -0.01776 D225 2.02995 0.00014 0.00000 0.05840 0.05847 2.08842 D226 0.43302 0.00017 0.00000 0.09535 0.09549 0.52851 D227 -2.70532 0.00030 0.00000 0.05454 0.05456 -2.65076 D228 0.02703 0.00001 0.00000 -0.00229 -0.00226 0.02477 D229 1.62352 -0.00002 0.00000 -0.03690 -0.03695 1.58658 D230 -1.52102 -0.00015 0.00000 0.00188 0.00192 -1.51909 D231 -0.27706 0.00012 0.00000 0.00705 0.00712 -0.26994 D232 1.31943 0.00009 0.00000 -0.02756 -0.02756 1.29187 D233 -1.82511 -0.00004 0.00000 0.01122 0.01131 -1.81380 D234 -0.79755 0.00012 0.00000 -0.00142 -0.00140 -0.79896 D235 0.79894 0.00010 0.00000 -0.03604 -0.03609 0.76285 D236 -2.34560 -0.00004 0.00000 0.00274 0.00278 -2.34282 D237 1.56034 0.00016 0.00000 0.00285 0.00283 1.56318 D238 -3.12635 0.00013 0.00000 -0.03177 -0.03185 3.12498 D239 0.01229 0.00000 0.00000 0.00701 0.00702 0.01931 D240 -2.03040 -0.00014 0.00000 -0.06271 -0.06282 -2.09322 D241 -0.43391 -0.00017 0.00000 -0.09732 -0.09751 -0.53141 D242 2.70474 -0.00030 0.00000 -0.05855 -0.05864 2.64610 D243 -0.15353 0.00004 0.00000 -0.00078 -0.00074 -0.15426 D244 0.94567 0.00024 0.00000 0.01025 0.01024 0.95591 D245 -1.07960 -0.00019 0.00000 -0.00079 -0.00074 -1.08035 D246 0.01960 0.00001 0.00000 0.01023 0.01023 0.02983 D247 2.06456 -0.00009 0.00000 -0.03303 -0.03281 2.03175 D248 -3.11942 0.00011 0.00000 -0.02201 -0.02184 -3.14126 D249 0.15435 -0.00005 0.00000 0.00226 0.00221 0.15656 D250 -0.94508 -0.00024 0.00000 -0.00887 -0.00888 -0.95395 D251 1.07968 0.00019 0.00000 0.00048 0.00043 1.08012 D252 -0.01974 -0.00001 0.00000 -0.01065 -0.01066 -0.03040 D253 -2.06423 0.00008 0.00000 0.03111 0.03091 -2.03333 D254 3.11952 -0.00011 0.00000 0.01997 0.01982 3.13934 Item Value Threshold Converged? Maximum Force 0.001496 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.095648 0.001800 NO RMS Displacement 0.013336 0.001200 NO Predicted change in Energy=-1.543639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966384 0.760843 1.441678 2 6 0 1.356951 1.349144 0.130040 3 6 0 2.311042 0.692442 -0.656307 4 6 0 2.312619 -0.693802 -0.654925 5 6 0 1.361042 -1.351567 0.133006 6 6 0 0.967114 -0.762178 1.442842 7 1 0 1.204666 2.435627 0.017940 8 1 0 1.712661 1.116236 2.206181 9 1 0 -0.043214 1.135363 1.752411 10 1 0 2.929656 -1.266026 -1.362809 11 1 0 1.207952 -2.437830 0.021036 12 1 0 -0.042691 -1.137381 1.752276 13 1 0 1.711604 -1.115733 2.209956 14 1 0 2.927332 1.264897 -1.364526 15 6 0 -0.298100 -0.703410 -1.100300 16 6 0 -0.296828 0.705719 -1.098713 17 1 0 0.035687 -1.335198 -1.926949 18 1 0 0.034881 1.336613 -1.927293 19 6 0 -1.431680 -1.129590 -0.251045 20 6 0 -1.431101 1.131754 -0.249018 21 8 0 -1.883668 2.203638 0.109482 22 8 0 -1.884361 -2.201367 0.107881 23 8 0 -2.076817 0.001016 0.264068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489643 0.000000 3 C 2.492855 1.399960 0.000000 4 C 2.885149 2.388116 1.386245 0.000000 5 C 2.516079 2.700716 2.388198 1.399639 0.000000 6 C 1.523021 2.516565 2.885912 2.493128 1.489372 7 H 2.211043 1.102815 2.171951 3.387275 3.792167 8 H 1.125921 2.119230 2.954911 3.438330 3.242182 9 H 1.120762 2.153660 3.397149 3.832892 3.283174 10 H 3.978414 3.397221 2.171963 1.099670 2.169176 11 H 3.508288 3.791471 3.387359 2.172291 1.102697 12 H 2.172086 3.282295 3.832700 3.396891 2.153690 13 H 2.160356 3.244603 3.441553 2.957497 2.119489 14 H 3.460371 2.169544 1.099587 2.172074 3.397315 15 C 3.194465 2.909623 2.992182 2.648454 2.166542 16 C 2.837663 2.158429 2.645163 2.994132 2.915149 17 H 4.075198 3.630790 3.301984 2.685862 2.449541 18 H 3.542482 2.445536 2.685381 3.305994 3.637286 19 C 3.491384 3.750442 4.182345 3.791149 2.827732 20 C 2.957019 2.822087 3.789791 4.184837 3.756180 21 O 3.461098 3.351447 4.523908 5.156385 4.813334 22 O 4.322089 4.807570 5.153594 4.524298 3.354912 23 O 3.350399 3.691365 4.536350 4.538113 3.696692 6 7 8 9 10 6 C 0.000000 7 H 3.508950 0.000000 8 H 2.160316 2.605235 0.000000 9 H 2.171924 2.501255 1.813662 0.000000 10 H 3.460796 4.310950 4.460262 4.930438 0.000000 11 H 2.210734 4.873458 4.202497 4.163026 2.500483 12 H 1.120818 4.162957 2.892418 2.272744 4.307569 13 H 1.125936 4.204055 2.231973 2.890703 3.777683 14 H 3.979045 2.499880 3.774582 4.307692 2.530924 15 C 2.841089 3.655450 4.276340 3.403529 3.286921 16 C 3.195586 2.548328 3.889588 2.894446 3.790478 17 H 3.542796 4.400935 5.089650 4.432560 2.949253 18 H 4.078209 2.521935 4.466444 3.686030 3.933458 19 C 2.959469 4.442234 4.579146 3.327414 4.502875 20 C 3.492964 2.952730 3.988920 2.435561 5.099615 21 O 4.324450 3.098387 4.302577 2.688437 6.113452 22 O 3.461834 5.572422 5.324277 4.150671 5.119819 23 O 3.352236 4.093414 4.401779 2.763593 5.414508 11 12 13 14 15 11 H 0.000000 12 H 2.500494 0.000000 13 H 2.606334 1.813144 0.000000 14 H 4.311175 4.930156 4.463442 0.000000 15 C 2.556130 2.896680 3.894447 3.787803 0.000000 16 C 3.660615 3.404371 4.277707 3.283070 1.409130 17 H 2.526786 3.685373 4.468875 3.929176 1.092667 18 H 4.406643 4.434625 5.093352 2.947562 2.226317 19 C 2.958577 2.437754 3.992111 5.096508 1.479145 20 C 4.447410 3.328939 4.579775 4.500891 2.318663 21 O 5.577559 4.153357 5.325053 5.118560 3.525411 22 O 3.102557 2.688466 4.304449 6.110267 2.493954 23 O 4.098383 2.765570 4.402924 5.412136 2.349798 16 17 18 19 20 16 C 0.000000 17 H 2.227529 0.000000 18 H 1.092979 2.671812 0.000000 19 C 2.318359 2.236984 3.323066 0.000000 20 C 1.479886 3.324572 2.237784 2.261346 0.000000 21 O 2.494305 4.511579 2.929337 3.382999 1.217487 22 O 3.525235 2.928715 4.510292 1.217560 3.382679 23 O 2.349923 3.323959 3.323425 1.399934 1.399563 21 22 23 21 O 0.000000 22 O 4.405005 0.000000 23 O 2.216472 2.216286 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971794 -0.762040 1.437985 2 6 0 -1.356692 -1.351486 0.125184 3 6 0 -2.309298 -0.696842 -0.664671 4 6 0 -2.313516 0.689397 -0.663729 5 6 0 -1.365930 1.349214 0.127291 6 6 0 -0.975425 0.760976 1.438669 7 1 0 -1.201952 -2.437711 0.013953 8 1 0 -1.720040 -1.118619 2.200007 9 1 0 0.037431 -1.134543 1.752332 10 1 0 -2.929182 1.260229 -1.373926 11 1 0 -1.214518 2.435731 0.015512 12 1 0 0.032586 1.138196 1.751485 13 1 0 -1.723241 1.113349 2.203087 14 1 0 -2.922038 -1.270685 -1.374843 15 6 0 0.298708 0.703837 -1.100053 16 6 0 0.300112 -0.705291 -1.098029 17 1 0 -0.033411 1.334736 -1.928052 18 1 0 -0.027522 -1.337069 -1.927557 19 6 0 1.428525 1.132434 -0.247006 20 6 0 1.432240 -1.128907 -0.244274 21 8 0 1.885599 -2.199817 0.116129 22 8 0 1.877919 2.205181 0.113152 23 8 0 2.074021 0.003216 0.270694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2302578 0.8802955 0.6782680 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 471.1574890844 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) = -0.495378060244E-01 A.U. after 14 cycles Convg = 0.9384D-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 0.001364533 -0.001398559 -0.001364112 2 6 -0.004574119 0.000728865 -0.002732286 3 6 0.000250299 0.005623090 -0.001094261 4 6 0.000195824 -0.005755873 -0.001188095 5 6 -0.004761285 -0.000543422 -0.002837309 6 6 0.001331663 0.001462546 -0.001343244 7 1 -0.000396389 -0.000346396 0.000584183 8 1 -0.001228153 0.001747357 0.000260015 9 1 -0.000731338 0.001906718 0.001101940 10 1 0.000489613 0.000899513 -0.000436593 11 1 -0.000380805 0.000350135 0.000497664 12 1 -0.000752031 -0.001895220 0.001028730 13 1 -0.001174489 -0.001751335 0.000217714 14 1 0.000495126 -0.000884709 -0.000468079 15 6 0.009632596 -0.008393792 -0.002809287 16 6 0.009515861 0.008305762 -0.003105455 17 1 0.001349141 -0.000575082 0.000234647 18 1 0.001267329 0.000637418 0.000328925 19 6 0.002260758 -0.006627375 0.003025425 20 6 0.002393839 0.006469451 0.002714981 21 8 -0.003515037 0.010042183 0.001138965 22 8 -0.003521227 -0.009984446 0.001061802 23 8 -0.009511709 -0.000016829 0.005183729 ------------------------------------------------------------------- Cartesian Forces: Max 0.010042183 RMS 0.003739671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010425670 RMS 0.001382197 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02899 0.00636 0.00729 0.00803 0.01063 Eigenvalues --- 0.01490 0.01563 0.01831 0.01938 0.02262 Eigenvalues --- 0.02288 0.02531 0.02849 0.02911 0.03074 Eigenvalues --- 0.03113 0.03246 0.03442 0.03609 0.03685 Eigenvalues --- 0.04067 0.04381 0.04440 0.04911 0.05098 Eigenvalues --- 0.05159 0.05664 0.05674 0.05946 0.06188 Eigenvalues --- 0.06831 0.07046 0.07401 0.07493 0.09056 Eigenvalues --- 0.09088 0.10692 0.11652 0.11866 0.13128 Eigenvalues --- 0.13736 0.14849 0.16769 0.19920 0.21347 Eigenvalues --- 0.23060 0.24136 0.24716 0.25654 0.25901 Eigenvalues --- 0.26818 0.28545 0.29339 0.30916 0.30918 Eigenvalues --- 0.31924 0.33535 0.33726 0.33728 0.36207 Eigenvalues --- 0.42900 0.77157 0.77632 Eigenvectors required to have negative eigenvalues: R8 R21 R27 R31 R10 1 0.30962 0.30537 0.21165 0.20913 0.16802 R23 R5 R26 R9 D226 1 0.16524 0.15372 0.15162 0.13153 -0.13095 RFO step: Lambda0=7.823547670D-04 Lambda=-2.38370236D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00740453 RMS(Int)= 0.00011617 Iteration 2 RMS(Cart)= 0.00007168 RMS(Int)= 0.00007521 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81502 0.00096 0.00000 0.00000 0.00004 2.81506 R2 2.87809 0.00518 0.00000 0.00493 0.00492 2.88301 R3 2.12768 -0.00009 0.00000 0.00036 0.00036 2.12804 R4 2.11793 0.00284 0.00000 0.00509 0.00510 2.12304 R5 5.36241 -0.00039 0.00000 0.00265 0.00268 5.36508 R6 2.64554 0.00201 0.00000 -0.00912 -0.00909 2.63645 R7 2.08402 0.00007 0.00000 -0.00115 -0.00112 2.08290 R8 4.07884 -0.00205 0.00000 0.02822 0.02818 4.10702 R9 4.62139 -0.00095 0.00000 -0.02709 -0.02715 4.59424 R10 5.33297 0.00083 0.00000 0.01517 0.01500 5.34798 R11 2.61962 0.00550 0.00000 0.02136 0.02148 2.64110 R12 2.07792 0.00012 0.00000 0.00022 0.00022 2.07814 R13 4.99863 -0.00102 0.00000 -0.01176 -0.01180 4.98683 R14 5.07464 -0.00049 0.00000 -0.06064 -0.06050 5.01414 R15 2.64493 0.00196 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5.22617 0.00175 0.00000 -0.00712 -0.00704 5.21913 R35 2.66287 0.01043 0.00000 0.00286 0.00275 2.66562 R36 2.06484 0.00096 0.00000 0.00008 0.00021 2.06505 R37 2.79518 0.00665 0.00000 0.01784 0.01791 2.81309 R38 2.06543 0.00090 0.00000 -0.00029 -0.00014 2.06529 R39 2.79658 0.00656 0.00000 0.01690 0.01698 2.81356 R40 2.30086 0.00774 0.00000 0.00668 0.00671 2.30757 R41 2.64549 0.00943 0.00000 0.02010 0.02006 2.66556 R42 2.30072 0.00780 0.00000 0.00676 0.00679 2.30751 R43 2.64479 0.00950 0.00000 0.02053 0.02047 2.66526 A1 1.97738 0.00027 0.00000 0.00370 0.00366 1.98104 A2 1.87489 -0.00003 0.00000 -0.00389 -0.00393 1.87096 A3 1.92659 0.00006 0.00000 -0.00148 -0.00149 1.92510 A4 1.89105 -0.00007 0.00000 0.00822 0.00819 1.89924 A5 1.91175 0.00056 0.00000 0.00613 0.00611 1.91786 A6 1.55227 0.00047 0.00000 -0.00094 -0.00095 1.55132 A7 1.87899 -0.00089 0.00000 -0.01372 -0.01367 1.86532 A8 2.71182 -0.00057 0.00000 0.00332 0.00310 2.71492 A9 1.42396 0.00100 0.00000 -0.00245 -0.00242 1.42154 A10 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0.00009 0.00000 -0.02968 -0.02968 0.28095 D162 -2.36737 0.00003 0.00000 -0.03127 -0.03128 -2.39865 D163 -0.02915 0.00016 0.00000 -0.03182 -0.03183 -0.06098 D164 2.05138 -0.00047 0.00000 -0.03651 -0.03652 2.01486 D165 -0.45961 0.00020 0.00000 -0.00562 -0.00560 -0.46521 D166 -0.06442 0.00010 0.00000 -0.00180 -0.00181 -0.06623 D167 0.95381 -0.00112 0.00000 -0.01223 -0.01220 0.94160 D168 0.33563 -0.00062 0.00000 -0.00770 -0.00766 0.32796 D169 3.02148 -0.00004 0.00000 -0.00521 -0.00519 3.01628 D170 2.40330 0.00045 0.00000 -0.00068 -0.00066 2.40264 D171 0.46143 -0.00020 0.00000 0.00495 0.00494 0.46637 D172 0.06548 -0.00008 0.00000 0.00164 0.00165 0.06713 D173 -0.95237 0.00112 0.00000 0.01172 0.01170 -0.94068 D174 -0.33480 0.00065 0.00000 0.00771 0.00768 -0.32711 D175 -3.02139 0.00002 0.00000 0.00499 0.00498 -3.01642 D176 -2.40382 -0.00044 0.00000 0.00099 0.00096 -2.40285 D177 -0.94039 -0.00060 0.00000 -0.00168 -0.00163 -0.94203 D178 -0.46993 -0.00054 0.00000 -0.00110 -0.00108 -0.47100 D179 0.00092 0.00000 0.00000 -0.00045 -0.00045 0.00046 D180 -0.47015 -0.00056 0.00000 -0.00525 -0.00522 -0.47537 D181 1.35985 -0.00026 0.00000 -0.03195 -0.03205 1.32780 D182 -2.33013 0.00032 0.00000 0.00728 0.00734 -2.32279 D183 -0.47002 -0.00007 0.00000 -0.00081 -0.00079 -0.47081 D184 0.00045 0.00000 0.00000 -0.00023 -0.00024 0.00021 D185 0.47129 0.00053 0.00000 0.00042 0.00039 0.47168 D186 0.00022 -0.00002 0.00000 -0.00438 -0.00438 -0.00415 D187 1.83023 0.00027 0.00000 -0.03108 -0.03121 1.79902 D188 -1.85976 0.00085 0.00000 0.00815 0.00818 -1.85157 D189 -0.00021 0.00000 0.00000 0.00007 0.00007 -0.00014 D190 0.47026 0.00007 0.00000 0.00065 0.00063 0.47088 D191 0.94110 0.00060 0.00000 0.00130 0.00125 0.94235 D192 0.47003 0.00005 0.00000 -0.00350 -0.00351 0.46652 D193 2.30003 0.00034 0.00000 -0.03020 -0.03035 2.26969 D194 -1.38995 0.00092 0.00000 0.00903 0.00905 -1.38090 D195 -0.46901 -0.00006 0.00000 0.00288 0.00290 -0.46612 D196 0.00145 0.00001 0.00000 0.00346 0.00346 0.00491 D197 0.47230 0.00054 0.00000 0.00411 0.00408 0.47637 D198 0.00123 -0.00001 0.00000 -0.00069 -0.00069 0.00054 D199 1.83123 0.00028 0.00000 -0.02739 -0.02752 1.80371 D200 -1.85875 0.00086 0.00000 0.01184 0.01187 -1.84688 D201 -2.29550 -0.00034 0.00000 0.02835 0.02848 -2.26701 D202 -1.82503 -0.00027 0.00000 0.02893 0.02904 -1.79599 D203 -1.35419 0.00026 0.00000 0.02959 0.02966 -1.32453 D204 -1.82525 -0.00029 0.00000 0.02478 0.02490 -1.80036 D205 0.00475 0.00000 0.00000 -0.00192 -0.00194 0.00281 D206 2.59795 0.00058 0.00000 0.03731 0.03746 2.63541 D207 1.38883 -0.00092 0.00000 -0.00849 -0.00850 1.38032 D208 1.85929 -0.00085 0.00000 -0.00791 -0.00795 1.85135 D209 2.33014 -0.00032 0.00000 -0.00726 -0.00732 2.32281 D210 1.85907 -0.00087 0.00000 -0.01206 -0.01209 1.84698 D211 -2.59411 -0.00058 0.00000 -0.03876 -0.03892 -2.63304 D212 -0.00091 0.00000 0.00000 0.00047 0.00047 -0.00044 D213 0.26978 0.00038 0.00000 0.00547 0.00542 0.27520 D214 -1.29013 0.00012 0.00000 -0.01753 -0.01754 -1.30767 D215 1.81378 -0.00030 0.00000 0.01115 0.01105 1.82483 D216 -0.02515 -0.00001 0.00000 -0.00069 -0.00070 -0.02584 D217 -1.58506 -0.00026 0.00000 -0.02370 -0.02366 -1.60871 D218 1.51886 -0.00069 0.00000 0.00498 0.00493 1.52379 D219 0.79680 0.00045 0.00000 -0.00155 -0.00154 0.79526 D220 -0.76311 0.00019 0.00000 -0.02456 -0.02450 -0.78761 D221 2.34081 -0.00023 0.00000 0.00412 0.00408 2.34489 D222 -1.56176 0.00080 0.00000 0.00218 0.00221 -1.55955 D223 -3.12167 0.00055 0.00000 -0.02083 -0.02075 3.14077 D224 -0.01776 0.00013 0.00000 0.00786 0.00784 -0.00992 D225 2.08842 0.00013 0.00000 -0.03535 -0.03532 2.05310 D226 0.52851 -0.00013 0.00000 -0.05835 -0.05828 0.47023 D227 -2.65076 -0.00055 0.00000 -0.02967 -0.02969 -2.68045 D228 0.02477 0.00000 0.00000 0.00074 0.00075 0.02552 D229 1.58658 0.00024 0.00000 0.02265 0.02262 1.60919 D230 -1.51909 0.00068 0.00000 -0.00492 -0.00487 -1.52397 D231 -0.26994 -0.00036 0.00000 -0.00547 -0.00541 -0.27535 D232 1.29187 -0.00013 0.00000 0.01644 0.01646 1.30833 D233 -1.81380 0.00032 0.00000 -0.01113 -0.01103 -1.82483 D234 -0.79896 -0.00044 0.00000 0.00248 0.00247 -0.79648 D235 0.76285 -0.00020 0.00000 0.02440 0.02434 0.78719 D236 -2.34282 0.00024 0.00000 -0.00317 -0.00315 -2.34597 D237 1.56318 -0.00081 0.00000 -0.00300 -0.00303 1.56015 D238 3.12498 -0.00058 0.00000 0.01891 0.01884 -3.13936 D239 0.01931 -0.00013 0.00000 -0.00866 -0.00865 0.01067 D240 -2.09322 -0.00009 0.00000 0.03747 0.03743 -2.05579 D241 -0.53141 0.00015 0.00000 0.05938 0.05930 -0.47211 D242 2.64610 0.00059 0.00000 0.03181 0.03181 2.67791 D243 -0.15426 0.00000 0.00000 -0.00051 -0.00051 -0.15478 D244 0.95591 -0.00121 0.00000 -0.00985 -0.00989 0.94602 D245 -1.08035 0.00101 0.00000 -0.00388 -0.00385 -1.08419 D246 0.02983 -0.00020 0.00000 -0.01322 -0.01322 0.01661 D247 2.03175 0.00067 0.00000 0.01835 0.01848 2.05023 D248 -3.14126 -0.00054 0.00000 0.00900 0.00910 -3.13216 D249 0.15656 -0.00004 0.00000 -0.00080 -0.00080 0.15576 D250 -0.95395 0.00117 0.00000 0.00880 0.00883 -0.94513 D251 1.08012 -0.00101 0.00000 0.00392 0.00389 1.08401 D252 -0.03040 0.00020 0.00000 0.01352 0.01351 -0.01688 D253 -2.03333 -0.00065 0.00000 -0.01749 -0.01760 -2.05093 D254 3.13934 0.00056 0.00000 -0.00789 -0.00798 3.13136 Item Value Threshold Converged? Maximum Force 0.010426 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.044706 0.001800 NO RMS Displacement 0.007388 0.001200 NO Predicted change in Energy=-8.550988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964593 0.762522 1.440353 2 6 0 1.367893 1.356195 0.134980 3 6 0 2.305851 0.698312 -0.661175 4 6 0 2.306562 -0.699299 -0.660424 5 6 0 1.369867 -1.357455 0.136627 6 6 0 0.964962 -0.763101 1.440998 7 1 0 1.209663 2.441708 0.027641 8 1 0 1.699001 1.126280 2.212656 9 1 0 -0.046606 1.144536 1.746474 10 1 0 2.914367 -1.259300 -1.385937 11 1 0 1.211173 -2.442858 0.029391 12 1 0 -0.046263 -1.145687 1.746408 13 1 0 1.698521 -1.125714 2.214645 14 1 0 2.913341 1.258270 -1.386952 15 6 0 -0.296539 -0.704737 -1.103719 16 6 0 -0.295811 0.705846 -1.102981 17 1 0 0.059110 -1.346998 -1.913151 18 1 0 0.058538 1.347728 -1.913455 19 6 0 -1.429364 -1.140648 -0.241924 20 6 0 -1.428836 1.141771 -0.241026 21 8 0 -1.883845 2.221259 0.103526 22 8 0 -1.884649 -2.220027 0.102706 23 8 0 -2.080398 0.000606 0.271253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489664 0.000000 3 C 2.493896 1.395148 0.000000 4 C 2.889822 2.395584 1.397611 0.000000 5 C 2.521558 2.713651 2.395565 1.394940 0.000000 6 C 1.525624 2.521796 2.890129 2.493980 1.489493 7 H 2.208049 1.102224 2.171526 3.397432 3.804101 8 H 1.126111 2.116419 2.968220 3.457811 3.253792 9 H 1.123462 2.154651 3.395577 3.838006 3.295143 10 H 3.984633 3.397879 2.174354 1.099726 2.171018 11 H 3.510852 3.803750 3.397374 2.171570 1.102172 12 H 2.181000 3.294837 3.837867 3.395274 2.154452 13 H 2.168782 3.254872 3.459228 2.969438 2.116571 14 H 3.469444 2.171238 1.099704 2.174419 3.397885 15 C 3.196186 2.924406 2.989452 2.640582 2.177478 16 C 2.839081 2.173341 2.638919 2.990423 2.927170 17 H 4.063984 3.635245 3.286119 2.653277 2.433061 18 H 3.522986 2.431166 2.653367 3.288467 3.638741 19 C 3.490436 3.768412 4.184420 3.785111 2.833020 20 C 2.949469 2.830027 3.784318 4.185526 3.771139 21 O 3.468230 3.364986 4.523018 5.164570 4.836831 22 O 4.336251 4.834194 5.163381 4.523408 3.367054 23 O 3.349519 3.707681 4.538214 4.539086 3.710361 6 7 8 9 10 6 C 0.000000 7 H 3.511163 0.000000 8 H 2.168878 2.596939 0.000000 9 H 2.180749 2.493041 1.806876 0.000000 10 H 3.469576 4.312966 4.485307 4.935361 0.000000 11 H 2.207904 4.884567 4.212288 4.171305 2.510943 12 H 1.123486 4.171440 2.902614 2.290223 4.311592 13 H 1.126111 4.212893 2.251995 2.901498 3.802672 14 H 3.984900 2.510800 3.801213 4.311911 2.517570 15 C 2.840841 3.667252 4.281722 3.406740 3.270643 16 C 3.196746 2.560854 3.892234 2.893777 3.774534 17 H 3.523041 4.409619 5.082187 4.428518 2.904848 18 H 4.065656 2.507934 4.445778 3.667073 3.902643 19 C 2.950858 4.457623 4.577181 3.329837 4.493422 20 C 3.491133 2.953590 3.975444 2.420893 5.093071 21 O 4.337158 3.102281 4.299325 2.689621 6.111925 22 O 3.468996 5.595728 5.337808 4.171410 5.115624 23 O 3.350488 4.104001 4.395457 2.760646 5.411221 11 12 13 14 15 11 H 0.000000 12 H 2.492378 0.000000 13 H 2.597636 1.806632 0.000000 14 H 4.312974 4.935201 4.486720 0.000000 15 C 2.564800 2.894874 3.894743 3.773188 0.000000 16 C 3.669823 3.407266 4.282361 3.268710 1.410583 17 H 2.510304 3.666606 4.446947 3.900120 1.092779 18 H 4.412681 4.429751 5.084158 2.904325 2.234807 19 C 2.956653 2.422077 3.977263 5.091657 1.488624 20 C 4.460083 3.330745 4.577354 4.492351 2.331508 21 O 5.598091 4.172780 5.337827 5.114867 3.540965 22 O 3.104697 2.689911 4.300804 6.110509 2.504727 23 O 4.106513 2.761843 4.396089 5.410063 2.360128 16 17 18 19 20 16 C 0.000000 17 H 2.235288 0.000000 18 H 1.092906 2.694725 0.000000 19 C 2.331502 2.247473 3.346622 0.000000 20 C 1.488873 3.347231 2.247603 2.282419 0.000000 21 O 2.504793 4.535913 2.933278 3.410030 1.221082 22 O 3.541019 2.933267 4.535389 1.221111 3.409927 23 O 2.360218 3.341429 3.341067 1.410551 1.410397 21 22 23 21 O 0.000000 22 O 4.441285 0.000000 23 O 2.235635 2.235606 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967015 -0.763117 1.438889 2 6 0 -1.368305 -1.357370 0.133161 3 6 0 -2.306000 -0.700495 -0.664136 4 6 0 -2.308031 0.697115 -0.663602 5 6 0 -1.372844 1.356277 0.134387 6 6 0 -0.968825 0.762506 1.439298 7 1 0 -1.208931 -2.442750 0.026164 8 1 0 -1.701935 -1.127450 2.210432 9 1 0 0.044204 -1.144129 1.746191 10 1 0 -2.915560 1.256430 -1.389875 11 1 0 -1.215055 2.441813 0.027159 12 1 0 0.041699 1.146093 1.745770 13 1 0 -1.703585 1.124544 2.212074 14 1 0 -2.912155 -1.261138 -1.390500 15 6 0 0.295554 0.704943 -1.104009 16 6 0 0.296157 -0.705640 -1.103054 17 1 0 -0.059803 1.346743 -1.913934 18 1 0 -0.056687 -1.347980 -1.913822 19 6 0 1.427009 1.142055 -0.241024 20 6 0 1.428635 -1.140363 -0.239775 21 8 0 1.884281 -2.219367 0.105447 22 8 0 1.880892 2.221917 0.103944 23 8 0 2.078551 0.001496 0.273050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2177105 0.8802528 0.6748452 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 470.3625156428 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) = -0.503626267425E-01 A.U. after 14 cycles Convg = 0.7889D-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 0.000264235 -0.002312045 -0.000764895 2 6 0.001021751 -0.000891660 -0.000644495 3 6 -0.001009296 0.000030865 0.000458352 4 6 -0.001012465 -0.000048577 0.000396796 5 6 0.000877714 0.000940554 -0.000731888 6 6 0.000258845 0.002337575 -0.000737573 7 1 -0.000177480 -0.000066908 0.000215873 8 1 -0.000645612 0.000466406 0.000203608 9 1 0.000236104 0.000318213 0.000340417 10 1 0.000049611 0.000522797 -0.000053416 11 1 -0.000169141 0.000064281 0.000186601 12 1 0.000218068 -0.000288641 0.000319852 13 1 -0.000617451 -0.000482136 0.000184392 14 1 0.000046541 -0.000520844 -0.000057579 15 6 -0.000790931 0.000865744 -0.000131567 16 6 -0.000879279 -0.000954041 -0.000324582 17 1 0.000428129 0.000171116 0.000404717 18 1 0.000415170 -0.000147707 0.000429128 19 6 0.000548466 0.000438079 0.001202178 20 6 0.000523276 -0.000474851 0.001127571 21 8 0.000232079 -0.001429847 -0.000722323 22 8 0.000236418 0.001466640 -0.000753491 23 8 -0.000054753 -0.000005015 -0.000547678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002337575 RMS 0.000710304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001692691 RMS 0.000206541 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02887 0.00390 0.00741 0.00795 0.01057 Eigenvalues --- 0.01494 0.01566 0.01830 0.01916 0.02228 Eigenvalues --- 0.02276 0.02545 0.02863 0.02932 0.03056 Eigenvalues --- 0.03122 0.03262 0.03443 0.03601 0.03659 Eigenvalues --- 0.04076 0.04403 0.04448 0.04961 0.05115 Eigenvalues --- 0.05204 0.05651 0.05689 0.05993 0.06202 Eigenvalues --- 0.06798 0.07055 0.07393 0.07425 0.09025 Eigenvalues --- 0.09131 0.10771 0.11657 0.11839 0.13091 Eigenvalues --- 0.13775 0.14836 0.16812 0.19967 0.21370 Eigenvalues --- 0.23122 0.24164 0.24762 0.25654 0.26012 Eigenvalues --- 0.26974 0.28685 0.29449 0.30916 0.30918 Eigenvalues --- 0.31893 0.33528 0.33726 0.33731 0.36654 Eigenvalues --- 0.43819 0.76923 0.77705 Eigenvectors required to have negative eigenvalues: R8 R21 R27 R31 R10 1 0.30166 0.29482 0.20464 0.19953 0.16273 R23 R5 R26 D226 D241 1 0.15812 0.14653 0.14342 -0.14243 0.14205 RFO step: Lambda0=1.279466835D-05 Lambda=-2.25525526D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00531523 RMS(Int)= 0.00003692 Iteration 2 RMS(Cart)= 0.00002356 RMS(Int)= 0.00002366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81506 -0.00007 0.00000 0.00032 0.00030 2.81536 R2 2.88301 -0.00163 0.00000 -0.01299 -0.01299 2.87002 R3 2.12804 -0.00013 0.00000 -0.00089 -0.00089 2.12716 R4 2.12304 -0.00021 0.00000 0.00088 0.00087 2.12390 R5 5.36508 -0.00009 0.00000 -0.02488 -0.02487 5.34022 R6 2.63645 -0.00080 0.00000 -0.00080 -0.00084 2.63560 R7 2.08290 0.00005 0.00000 0.00096 0.00095 2.08385 R8 4.10702 0.00005 0.00000 -0.02867 -0.02866 4.07836 R9 4.59424 -0.00010 0.00000 -0.04730 -0.04728 4.54696 R10 5.34798 -0.00004 0.00000 -0.02081 -0.02082 5.32716 R11 2.64110 -0.00120 0.00000 -0.00868 -0.00867 2.63243 R12 2.07814 -0.00020 0.00000 -0.00109 -0.00109 2.07705 R13 4.98683 -0.00021 0.00000 -0.02572 -0.02572 4.96111 R14 5.01414 -0.00023 0.00000 -0.04850 -0.04847 4.96567 R15 2.63605 -0.00079 0.00000 -0.00055 -0.00059 2.63546 R16 2.07818 -0.00020 0.00000 -0.00114 -0.00114 2.07704 R17 4.98998 -0.00022 0.00000 -0.02950 -0.02950 4.96048 R18 5.01397 -0.00024 0.00000 -0.04931 -0.04930 4.96467 R19 2.81473 -0.00006 0.00000 0.00048 0.00045 2.81518 R20 2.08280 0.00006 0.00000 0.00096 0.00094 2.08374 R21 4.11484 0.00001 0.00000 -0.03758 -0.03756 4.07727 R22 4.59782 -0.00013 0.00000 -0.05167 -0.05164 4.54618 R23 5.35363 -0.00007 0.00000 -0.02689 -0.02689 5.32674 R24 2.12308 -0.00022 0.00000 0.00074 0.00073 2.12381 R25 2.12804 -0.00012 0.00000 -0.00090 -0.00090 2.12714 R26 5.36841 -0.00010 0.00000 -0.02836 -0.02833 5.34008 R27 4.83931 -0.00005 0.00000 -0.01872 -0.01872 4.82059 R28 4.57482 0.00006 0.00000 -0.02486 -0.02485 4.54997 R29 5.08265 -0.00030 0.00000 -0.00400 -0.00403 5.07861 R30 5.21686 -0.00018 0.00000 -0.02213 -0.02213 5.19474 R31 4.84677 -0.00008 0.00000 -0.02745 -0.02745 4.81932 R32 4.57706 0.00005 0.00000 -0.02661 -0.02660 4.55046 R33 5.08320 -0.00030 0.00000 -0.00263 -0.00266 5.08053 R34 5.21913 -0.00019 0.00000 -0.02422 -0.02422 5.19490 R35 2.66562 -0.00169 0.00000 -0.00215 -0.00217 2.66345 R36 2.06505 -0.00017 0.00000 -0.00037 -0.00039 2.06466 R37 2.81309 -0.00037 0.00000 -0.00265 -0.00267 2.81042 R38 2.06529 -0.00018 0.00000 -0.00056 -0.00056 2.06473 R39 2.81356 -0.00037 0.00000 -0.00314 -0.00314 2.81042 R40 2.30757 -0.00117 0.00000 -0.00313 -0.00310 2.30447 R41 2.66556 -0.00094 0.00000 -0.00541 -0.00541 2.66015 R42 2.30751 -0.00113 0.00000 -0.00308 -0.00304 2.30447 R43 2.66526 -0.00094 0.00000 -0.00514 -0.00514 2.66012 A1 1.98104 -0.00007 0.00000 -0.00130 -0.00129 1.97975 A2 1.87096 -0.00001 0.00000 0.00495 0.00493 1.87589 A3 1.92510 0.00009 0.00000 -0.00308 -0.00308 1.92202 A4 1.89924 0.00004 0.00000 0.00884 0.00883 1.90807 A5 1.91786 0.00001 0.00000 0.00284 0.00282 1.92068 A6 1.55132 -0.00001 0.00000 0.00005 0.00005 1.55137 A7 1.86532 -0.00006 0.00000 -0.01280 -0.01280 1.85252 A8 2.71492 0.00002 0.00000 -0.00012 -0.00029 2.71463 A9 1.42154 0.00000 0.00000 -0.00010 -0.00011 1.42143 A10 2.08765 0.00008 0.00000 0.00285 0.00284 2.09049 A11 2.02523 -0.00015 0.00000 -0.00526 -0.00524 2.01999 A12 2.20327 -0.00008 0.00000 0.00467 0.00469 2.20796 A13 1.38847 -0.00003 0.00000 -0.00185 -0.00185 1.38662 A14 2.10057 0.00008 0.00000 0.00127 0.00127 2.10184 A15 2.15657 0.00001 0.00000 0.00107 0.00106 2.15763 A16 1.41422 0.00000 0.00000 0.00208 0.00208 1.41630 A17 1.49052 -0.00006 0.00000 0.00148 0.00147 1.49200 A18 0.87050 -0.00008 0.00000 0.00574 0.00576 0.87626 A19 2.06188 -0.00001 0.00000 -0.00193 -0.00193 2.05996 A20 2.10354 0.00015 0.00000 0.00546 0.00543 2.10897 A21 2.10512 -0.00013 0.00000 -0.00514 -0.00517 2.09995 A22 1.57424 -0.00005 0.00000 -0.00056 -0.00056 1.57369 A23 1.81877 -0.00007 0.00000 0.00287 0.00289 1.82166 A24 2.01825 0.00005 0.00000 -0.00436 -0.00437 2.01388 A25 1.60257 0.00007 0.00000 -0.00725 -0.00722 1.59535 A26 2.06211 -0.00002 0.00000 -0.00220 -0.00219 2.05992 A27 2.10499 -0.00013 0.00000 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-0.00130 -0.00132 -0.36233 D143 -1.29999 0.00021 0.00000 -0.00127 -0.00127 -1.30125 D144 -2.76742 -0.00001 0.00000 0.00336 0.00334 -2.76408 D145 -2.38945 -0.00024 0.00000 0.00167 0.00161 -2.38784 D146 2.95476 0.00021 0.00000 0.00170 0.00166 2.95642 D147 -0.03553 -0.00002 0.00000 -0.00303 -0.00303 -0.03856 D148 0.34244 -0.00026 0.00000 -0.00472 -0.00475 0.33768 D149 -0.59653 0.00019 0.00000 -0.00470 -0.00471 -0.60124 D150 1.55334 0.00005 0.00000 -0.00020 -0.00020 1.55313 D151 2.67986 -0.00001 0.00000 0.00206 0.00206 2.68192 D152 0.00026 0.00000 0.00000 -0.00023 -0.00023 0.00003 D153 2.33792 -0.00005 0.00000 -0.00160 -0.00161 2.33631 D154 -1.86941 0.00002 0.00000 0.00194 0.00193 -1.86748 D155 -2.80411 0.00007 0.00000 0.00240 0.00238 -2.80173 D156 -1.67759 0.00001 0.00000 0.00465 0.00465 -1.67294 D157 1.92600 0.00001 0.00000 0.00237 0.00236 1.92835 D158 -2.01952 -0.00004 0.00000 0.00100 0.00097 -2.01855 D159 0.05632 0.00004 0.00000 0.00454 0.00452 0.06084 D160 -0.84557 -0.00008 0.00000 -0.03016 -0.03013 -0.87570 D161 0.28095 -0.00014 0.00000 -0.02791 -0.02786 0.25309 D162 -2.39865 -0.00013 0.00000 -0.03020 -0.03015 -2.42880 D163 -0.06098 -0.00018 0.00000 -0.03156 -0.03154 -0.09252 D164 2.01486 -0.00010 0.00000 -0.02803 -0.02799 1.98687 D165 -0.46521 0.00001 0.00000 -0.00214 -0.00214 -0.46735 D166 -0.06623 -0.00004 0.00000 -0.00579 -0.00577 -0.07201 D167 0.94160 0.00009 0.00000 -0.00517 -0.00517 0.93644 D168 0.32796 -0.00001 0.00000 -0.00678 -0.00677 0.32119 D169 3.01628 -0.00013 0.00000 -0.00274 -0.00275 3.01353 D170 2.40264 -0.00024 0.00000 -0.00436 -0.00436 2.39828 D171 0.46637 -0.00001 0.00000 0.00127 0.00126 0.46763 D172 0.06713 0.00004 0.00000 0.00544 0.00542 0.07255 D173 -0.94068 -0.00010 0.00000 0.00447 0.00447 -0.93621 D174 -0.32711 0.00001 0.00000 0.00634 0.00633 -0.32078 D175 -3.01642 0.00013 0.00000 0.00273 0.00274 -3.01368 D176 -2.40285 0.00024 0.00000 0.00460 0.00460 -2.39826 D177 -0.94203 0.00011 0.00000 -0.00623 -0.00625 -0.94828 D178 -0.47100 0.00014 0.00000 -0.00359 -0.00360 -0.47461 D179 0.00046 0.00000 0.00000 -0.00049 -0.00049 -0.00003 D180 -0.47537 0.00009 0.00000 -0.00580 -0.00583 -0.48120 D181 1.32780 0.00004 0.00000 -0.01722 -0.01726 1.31054 D182 -2.32279 0.00008 0.00000 -0.00581 -0.00583 -2.32862 D183 -0.47081 -0.00003 0.00000 -0.00278 -0.00279 -0.47360 D184 0.00021 0.00000 0.00000 -0.00014 -0.00014 0.00007 D185 0.47168 -0.00014 0.00000 0.00296 0.00297 0.47465 D186 -0.00415 -0.00005 0.00000 -0.00235 -0.00236 -0.00652 D187 1.79902 -0.00010 0.00000 -0.01377 -0.01380 1.78522 D188 -1.85157 -0.00006 0.00000 -0.00236 -0.00237 -1.85394 D189 -0.00014 0.00000 0.00000 0.00012 0.00012 -0.00002 D190 0.47088 0.00003 0.00000 0.00276 0.00277 0.47365 D191 0.94235 -0.00011 0.00000 0.00586 0.00588 0.94823 D192 0.46652 -0.00002 0.00000 0.00055 0.00055 0.46707 D193 2.26969 -0.00007 0.00000 -0.01087 -0.01089 2.25880 D194 -1.38090 -0.00003 0.00000 0.00054 0.00054 -1.38036 D195 -0.46612 0.00001 0.00000 -0.00084 -0.00084 -0.46695 D196 0.00491 0.00004 0.00000 0.00180 0.00181 0.00672 D197 0.47637 -0.00010 0.00000 0.00490 0.00492 0.48129 D198 0.00054 -0.00001 0.00000 -0.00041 -0.00041 0.00013 D199 1.80371 -0.00006 0.00000 -0.01183 -0.01185 1.79186 D200 -1.84688 -0.00002 0.00000 -0.00042 -0.00042 -1.84730 D201 -2.26701 0.00006 0.00000 0.00833 0.00835 -2.25867 D202 -1.79599 0.00009 0.00000 0.01097 0.01099 -1.78500 D203 -1.32453 -0.00005 0.00000 0.01407 0.01410 -1.31042 D204 -1.80036 0.00004 0.00000 0.00876 0.00877 -1.79159 D205 0.00281 -0.00001 0.00000 -0.00266 -0.00266 0.00015 D206 2.63541 0.00003 0.00000 0.00875 0.00877 2.64417 D207 1.38032 0.00003 0.00000 0.00031 0.00030 1.38063 D208 1.85135 0.00006 0.00000 0.00295 0.00295 1.85430 D209 2.32281 -0.00008 0.00000 0.00605 0.00606 2.32887 D210 1.84698 0.00001 0.00000 0.00074 0.00073 1.84771 D211 -2.63304 -0.00004 0.00000 -0.01069 -0.01071 -2.64374 D212 -0.00044 0.00000 0.00000 0.00073 0.00072 0.00028 D213 0.27520 -0.00003 0.00000 -0.00128 -0.00128 0.27391 D214 -1.30767 -0.00014 0.00000 -0.01592 -0.01591 -1.32359 D215 1.82483 0.00008 0.00000 -0.00074 -0.00075 1.82408 D216 -0.02584 -0.00001 0.00000 -0.00224 -0.00224 -0.02809 D217 -1.60871 -0.00013 0.00000 -0.01688 -0.01688 -1.62559 D218 1.52379 0.00009 0.00000 -0.00170 -0.00172 1.52207 D219 0.79526 -0.00004 0.00000 0.00134 0.00135 0.79661 D220 -0.78761 -0.00016 0.00000 -0.01330 -0.01328 -0.80089 D221 2.34489 0.00006 0.00000 0.00188 0.00188 2.34677 D222 -1.55955 -0.00003 0.00000 -0.00219 -0.00219 -1.56174 D223 3.14077 -0.00015 0.00000 -0.01683 -0.01682 3.12395 D224 -0.00992 0.00007 0.00000 -0.00165 -0.00166 -0.01158 D225 2.05310 -0.00003 0.00000 -0.00937 -0.00937 2.04373 D226 0.47023 -0.00015 0.00000 -0.02402 -0.02401 0.44623 D227 -2.68045 0.00007 0.00000 -0.00883 -0.00885 -2.68930 D228 0.02552 0.00001 0.00000 0.00236 0.00236 0.02788 D229 1.60919 0.00012 0.00000 0.01555 0.01555 1.62474 D230 -1.52397 -0.00009 0.00000 0.00143 0.00144 -1.52253 D231 -0.27535 0.00003 0.00000 0.00132 0.00132 -0.27403 D232 1.30833 0.00014 0.00000 0.01452 0.01450 1.32283 D233 -1.82483 -0.00008 0.00000 0.00039 0.00039 -1.82444 D234 -0.79648 0.00005 0.00000 -0.00028 -0.00028 -0.79677 D235 0.78719 0.00016 0.00000 0.01291 0.01290 0.80010 D236 -2.34597 -0.00006 0.00000 -0.00121 -0.00121 -2.34718 D237 1.56015 0.00003 0.00000 0.00136 0.00136 1.56151 D238 -3.13936 0.00014 0.00000 0.01455 0.01454 -3.12481 D239 0.01067 -0.00008 0.00000 0.00043 0.00043 0.01110 D240 -2.05579 0.00004 0.00000 0.01217 0.01217 -2.04362 D241 -0.47211 0.00015 0.00000 0.02537 0.02536 -0.44675 D242 2.67791 -0.00007 0.00000 0.01124 0.01125 2.68916 D243 -0.15478 -0.00006 0.00000 -0.00005 -0.00005 -0.15483 D244 0.94602 -0.00004 0.00000 -0.00249 -0.00249 0.94353 D245 -1.08419 -0.00014 0.00000 0.00432 0.00433 -1.07986 D246 0.01661 -0.00013 0.00000 0.00188 0.00189 0.01849 D247 2.05023 0.00003 0.00000 0.01629 0.01630 2.06652 D248 -3.13216 0.00005 0.00000 0.01385 0.01385 -3.11830 D249 0.15576 0.00005 0.00000 -0.00099 -0.00099 0.15478 D250 -0.94513 0.00004 0.00000 0.00147 0.00148 -0.94365 D251 1.08401 0.00014 0.00000 -0.00389 -0.00390 1.08011 D252 -0.01688 0.00013 0.00000 -0.00143 -0.00143 -0.01832 D253 -2.05093 -0.00003 0.00000 -0.01503 -0.01504 -2.06597 D254 3.13136 -0.00004 0.00000 -0.01257 -0.01257 3.11879 Item Value Threshold Converged? Maximum Force 0.001693 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.032751 0.001800 NO RMS Displacement 0.005319 0.001200 NO Predicted change in Energy=-1.112639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.962891 0.759551 1.438401 2 6 0 1.365577 1.351879 0.132046 3 6 0 2.302631 0.696280 -0.666272 4 6 0 2.302285 -0.696743 -0.666240 5 6 0 1.365032 -1.351756 0.132197 6 6 0 0.962869 -0.759197 1.438503 7 1 0 1.207535 2.438433 0.029893 8 1 0 1.686526 1.132090 2.215985 9 1 0 -0.048205 1.144855 1.742417 10 1 0 2.903038 -1.251841 -1.400430 11 1 0 1.206855 -2.438259 0.030352 12 1 0 -0.048096 -1.144784 1.742412 13 1 0 1.686516 -1.131463 2.216197 14 1 0 2.903674 1.250962 -1.400549 15 6 0 -0.287399 -0.704938 -1.095132 16 6 0 -0.287368 0.704498 -1.095303 17 1 0 0.076010 -1.349421 -1.899055 18 1 0 0.075869 1.349100 -1.899258 19 6 0 -1.421422 -1.137288 -0.235563 20 6 0 -1.421107 1.137198 -0.235538 21 8 0 -1.884279 2.215042 0.097389 22 8 0 -1.885165 -2.215036 0.096876 23 8 0 -2.073136 0.000047 0.277588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489823 0.000000 3 C 2.495708 1.394702 0.000000 4 C 2.888648 2.389883 1.393024 0.000000 5 C 2.515055 2.703635 2.389790 1.394628 0.000000 6 C 1.518748 2.515084 2.888504 2.495572 1.489730 7 H 2.205082 1.102729 2.172321 3.392994 3.794839 8 H 1.125642 2.119934 2.979417 3.468575 3.258070 9 H 1.123921 2.152890 3.395502 3.836394 3.289850 10 H 3.983570 3.389930 2.166715 1.099123 2.173566 11 H 3.502586 3.794823 3.392838 2.172115 1.102670 12 H 2.177386 3.290149 3.836300 3.395090 2.152338 13 H 2.168994 3.257864 3.468267 2.979362 2.120127 14 H 3.473868 2.173654 1.099129 2.166664 3.389818 15 C 3.182254 2.910119 2.975834 2.624972 2.157600 16 C 2.825922 2.158174 2.625306 2.975547 2.909530 17 H 4.046347 3.617371 3.265346 2.627189 2.405736 18 H 3.503476 2.406148 2.627717 3.265385 3.617094 19 C 3.476363 3.754791 4.173255 3.774329 2.818789 20 C 2.937368 2.819009 3.774410 4.172828 3.754023 21 O 3.467440 3.362709 4.518853 5.156447 4.825068 22 O 4.331199 4.826122 5.157112 4.519104 3.363077 23 O 3.337932 3.697753 4.530227 4.529971 3.697230 6 7 8 9 10 6 C 0.000000 7 H 3.502696 0.000000 8 H 2.169130 2.591324 0.000000 9 H 2.177165 2.486557 1.798255 0.000000 10 H 3.473685 4.305656 4.499053 4.932694 0.000000 11 H 2.204919 4.876692 4.213605 4.164739 2.516298 12 H 1.123872 4.165186 2.901265 2.289639 4.312552 13 H 1.125636 4.213490 2.263552 2.900922 3.817644 14 H 3.983425 2.516573 3.817708 4.313129 2.502803 15 C 2.825848 3.658045 4.270193 3.395678 3.251337 16 C 3.182085 2.550947 3.878624 2.881626 3.754871 17 H 3.503451 4.398752 5.068057 4.415558 2.872322 18 H 4.046274 2.487758 4.424538 3.649508 3.873836 19 C 2.937736 4.446084 4.562840 3.317575 4.480066 20 C 3.475926 2.945068 3.958203 2.407742 5.075698 21 O 4.330235 3.100609 4.290907 2.687487 6.097634 22 O 3.468534 5.587849 5.333934 4.167865 5.108479 23 O 3.337888 4.095104 4.378808 2.748937 5.398636 11 12 13 14 15 11 H 0.000000 12 H 2.485785 0.000000 13 H 2.591469 1.798201 0.000000 14 H 4.305464 4.932621 4.498697 0.000000 15 C 2.550276 2.881386 3.878552 3.755232 0.000000 16 C 3.657420 3.395545 4.270012 3.251853 1.409436 17 H 2.487366 3.649323 4.424537 3.873781 1.092573 18 H 4.398478 4.415494 5.067972 2.873120 2.235544 19 C 2.944670 2.408000 3.958591 5.076158 1.487210 20 C 4.445309 3.317361 4.562361 4.480393 2.327587 21 O 5.586843 4.167266 5.332825 5.108597 3.535310 22 O 3.100781 2.688503 4.292151 6.098230 2.500827 23 O 4.094485 2.749024 4.378756 5.399034 2.360132 16 17 18 19 20 16 C 0.000000 17 H 2.235317 0.000000 18 H 1.092610 2.698520 0.000000 19 C 2.327532 2.248223 3.345428 0.000000 20 C 1.487209 3.345433 2.248068 2.274486 0.000000 21 O 2.500876 4.531436 2.928931 3.400472 1.219474 22 O 3.535241 2.929034 4.531366 1.219473 3.400489 23 O 2.360095 3.343302 3.343176 1.407688 1.407676 21 22 23 21 O 0.000000 22 O 4.430079 0.000000 23 O 2.230323 2.230378 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.959893 0.759598 1.440211 2 6 0 1.365911 1.351563 0.134722 3 6 0 2.304720 0.695553 -0.661193 4 6 0 2.303992 -0.697470 -0.660892 5 6 0 1.364625 -1.352072 0.135395 6 6 0 0.959455 -0.759150 1.440606 7 1 0 1.208415 2.438140 0.031977 8 1 0 1.681742 1.132090 2.219477 9 1 0 -0.051832 1.145238 1.741698 10 1 0 2.906373 -1.252875 -1.393514 11 1 0 1.206398 -2.438551 0.033376 12 1 0 -0.052350 -1.144402 1.742135 13 1 0 1.681111 -1.131462 2.220126 14 1 0 2.907694 1.249928 -1.394116 15 6 0 -0.284645 -0.705040 -1.096066 16 6 0 -0.284229 0.704396 -1.096509 17 1 0 0.080537 -1.349778 -1.898979 18 1 0 0.081135 1.348742 -1.899705 19 6 0 -1.420870 -1.136913 -0.239168 20 6 0 -1.419932 1.137572 -0.239581 21 8 0 -1.883615 2.215608 0.092012 22 8 0 -1.885713 -2.214470 0.092354 23 8 0 -2.073515 0.000700 0.272181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239504 0.8841406 0.6781130 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 471.0983895564 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) = -0.503432036202E-01 A.U. after 19 cycles Convg = 0.3142D-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 0.000050697 0.001957551 0.000251725 2 6 -0.002087270 0.001827140 0.000528129 3 6 0.001252799 0.001153883 -0.001237450 4 6 0.001337109 -0.001084916 -0.001267446 5 6 -0.002060537 -0.001905649 0.000542348 6 6 0.000036268 -0.001937282 0.000298094 7 1 0.000158640 -0.000076816 0.000035267 8 1 0.000419482 0.000036019 0.000096280 9 1 -0.000244959 0.000120755 0.000189601 10 1 0.000517682 -0.000527656 0.000214231 11 1 0.000146472 0.000020227 0.000033716 12 1 -0.000291512 -0.000087714 0.000237260 13 1 0.000430258 -0.000054781 0.000080254 14 1 0.000512284 0.000534715 0.000223994 15 6 0.002136473 -0.003289889 0.000594913 16 6 0.002128724 0.003382795 0.000607008 17 1 -0.000920650 0.000181074 -0.000845144 18 1 -0.000902626 -0.000224003 -0.000822195 19 6 0.000007109 -0.000773046 -0.001133977 20 6 0.000032201 0.000759668 -0.001131366 21 8 -0.000881275 0.002890161 0.000831857 22 8 -0.000874713 -0.002877259 0.000847383 23 8 -0.000902654 -0.000024977 0.000825519 ------------------------------------------------------------------- Cartesian Forces: Max 0.003382795 RMS 0.001172262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003685548 RMS 0.000415554 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02927 0.00437 0.00745 0.00789 0.00900 Eigenvalues --- 0.01446 0.01491 0.01564 0.01877 0.02215 Eigenvalues --- 0.02278 0.02540 0.02858 0.02938 0.03052 Eigenvalues --- 0.03125 0.03267 0.03446 0.03604 0.03650 Eigenvalues --- 0.04074 0.04401 0.04441 0.04973 0.05073 Eigenvalues --- 0.05219 0.05662 0.05697 0.05968 0.06159 Eigenvalues --- 0.06795 0.07061 0.07372 0.07401 0.08991 Eigenvalues --- 0.09126 0.10800 0.11635 0.11829 0.13078 Eigenvalues --- 0.13744 0.14778 0.16838 0.19970 0.21374 Eigenvalues --- 0.23061 0.24120 0.24699 0.25638 0.26026 Eigenvalues --- 0.26962 0.28614 0.29534 0.30916 0.30924 Eigenvalues --- 0.32076 0.33475 0.33726 0.33741 0.36852 Eigenvalues --- 0.44861 0.76738 0.77857 Eigenvectors required to have negative eigenvalues: R21 R8 R31 R27 R23 1 0.31788 0.30132 0.21662 0.20081 0.17872 R10 R26 R5 R22 R9 1 0.16773 0.16220 0.15663 0.13839 0.13052 RFO step: Lambda0=7.857392707D-05 Lambda=-2.25710926D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00307391 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81536 0.00038 0.00000 0.00009 0.00009 2.81544 R2 2.87002 0.00291 0.00000 0.00794 0.00794 2.87796 R3 2.12716 0.00035 0.00000 0.00102 0.00102 2.12817 R4 2.12390 0.00067 0.00000 0.00018 0.00018 2.12408 R5 5.34022 0.00007 0.00000 0.01778 0.01778 5.35800 R6 2.63560 0.00151 0.00000 -0.00071 -0.00072 2.63489 R7 2.08385 -0.00017 0.00000 -0.00085 -0.00085 2.08300 R8 4.07836 -0.00030 0.00000 0.02511 0.02511 4.10347 R9 4.54696 0.00007 0.00000 0.03222 0.03223 4.57919 R10 5.32716 0.00002 0.00000 0.01722 0.01721 5.34437 R11 2.63243 0.00276 0.00000 0.00869 0.00870 2.64113 R12 2.07705 0.00040 0.00000 0.00091 0.00091 2.07796 R13 4.96111 0.00031 0.00000 0.01750 0.01750 4.97861 R14 4.96567 0.00035 0.00000 0.02781 0.02782 4.99348 R15 2.63546 0.00155 0.00000 -0.00055 -0.00056 2.63491 R16 2.07704 0.00041 0.00000 0.00093 0.00093 2.07797 R17 4.96048 0.00033 0.00000 0.01788 0.01788 4.97835 R18 4.96467 0.00036 0.00000 0.02774 0.02774 4.99241 R19 2.81518 0.00040 0.00000 0.00020 0.00019 2.81538 R20 2.08374 -0.00013 0.00000 -0.00076 -0.00077 2.08298 R21 4.07727 -0.00029 0.00000 0.02518 0.02518 4.10246 R22 4.54618 0.00008 0.00000 0.03140 0.03142 4.57760 R23 5.32674 0.00003 0.00000 0.01735 0.01735 5.34409 R24 2.12381 0.00069 0.00000 0.00026 0.00025 2.12406 R25 2.12714 0.00035 0.00000 0.00099 0.00099 2.12814 R26 5.34008 0.00008 0.00000 0.01787 0.01787 5.35795 R27 4.82059 -0.00005 0.00000 0.01752 0.01753 4.83812 R28 4.54997 -0.00017 0.00000 0.01408 0.01408 4.56406 R29 5.07861 0.00069 0.00000 0.00619 0.00618 5.08480 R30 5.19474 0.00046 0.00000 0.01516 0.01517 5.20990 R31 4.81932 -0.00003 0.00000 0.01808 0.01809 4.83741 R32 4.55046 -0.00017 0.00000 0.01406 0.01407 4.56453 R33 5.08053 0.00068 0.00000 0.00556 0.00555 5.08608 R34 5.19490 0.00044 0.00000 0.01522 0.01522 5.21012 R35 2.66345 0.00369 0.00000 0.00130 0.00129 2.66473 R36 2.06466 0.00024 0.00000 0.00015 0.00014 2.06480 R37 2.81042 0.00085 0.00000 0.00218 0.00218 2.81260 R38 2.06473 0.00020 0.00000 0.00011 0.00010 2.06484 R39 2.81042 0.00084 0.00000 0.00210 0.00209 2.81251 R40 2.30447 0.00230 0.00000 0.00220 0.00221 2.30668 R41 2.66015 0.00206 0.00000 0.00391 0.00391 2.66405 R42 2.30447 0.00230 0.00000 0.00219 0.00220 2.30667 R43 2.66012 0.00208 0.00000 0.00391 0.00390 2.66403 A1 1.97975 0.00017 0.00000 0.00150 0.00150 1.98125 A2 1.87589 -0.00001 0.00000 -0.00261 -0.00261 1.87328 A3 1.92202 -0.00012 0.00000 0.00173 0.00172 1.92374 A4 1.90807 -0.00002 0.00000 -0.00215 -0.00214 1.90593 A5 1.92068 0.00002 0.00000 -0.00110 -0.00110 1.91958 A6 1.55137 0.00008 0.00000 -0.00051 -0.00051 1.55086 A7 1.85252 -0.00006 0.00000 0.00265 0.00264 1.85516 A8 2.71463 -0.00009 0.00000 0.00152 0.00151 2.71614 A9 1.42143 0.00011 0.00000 -0.00056 -0.00056 1.42088 A10 2.09049 -0.00014 0.00000 -0.00113 -0.00114 2.08935 A11 2.01999 0.00019 0.00000 0.00283 0.00283 2.02282 A12 2.20796 0.00009 0.00000 -0.00517 -0.00516 2.20280 A13 1.38662 -0.00001 0.00000 -0.00029 -0.00029 1.38633 A14 2.10184 -0.00009 0.00000 0.00066 0.00065 2.10250 A15 2.15763 0.00005 0.00000 -0.00282 -0.00282 2.15481 A16 1.41630 0.00011 0.00000 -0.00077 -0.00077 1.41552 A17 1.49200 0.00011 0.00000 -0.00165 -0.00165 1.49035 A18 0.87626 0.00019 0.00000 -0.00412 -0.00410 0.87216 A19 2.05996 -0.00001 0.00000 0.00159 0.00159 2.06155 A20 2.10897 -0.00007 0.00000 -0.00220 -0.00223 2.10674 A21 2.09995 0.00009 0.00000 0.00188 0.00187 2.10182 A22 1.57369 0.00010 0.00000 -0.00064 -0.00064 1.57304 A23 1.82166 0.00010 0.00000 -0.00269 -0.00269 1.81897 A24 2.01388 0.00011 0.00000 0.00316 0.00317 2.01705 A25 1.59535 0.00009 0.00000 0.00497 0.00498 1.60033 A26 2.05992 -0.00003 0.00000 0.00160 0.00160 2.06152 A27 2.10005 0.00011 0.00000 0.00180 0.00179 2.10183 A28 1.57416 0.00009 0.00000 -0.00087 -0.00087 1.57329 A29 1.82206 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1.93020 -0.00006 0.00000 -0.00159 -0.00159 1.92861 D126 -2.41236 0.00007 0.00000 0.00231 0.00231 -2.41004 D127 2.57424 0.00007 0.00000 0.00429 0.00428 2.57853 D128 -1.40546 0.00022 0.00000 0.00172 0.00172 -1.40373 D129 -0.33741 -0.00010 0.00000 0.00017 0.00017 -0.33725 D130 -1.63400 -0.00010 0.00000 0.00214 0.00213 -1.63186 D131 0.66949 0.00005 0.00000 -0.00042 -0.00042 0.66906 D132 1.70881 0.00008 0.00000 0.00335 0.00335 1.71216 D133 0.41223 0.00007 0.00000 0.00532 0.00532 0.41754 D134 2.71571 0.00022 0.00000 0.00276 0.00276 2.71847 D135 -3.13898 0.00013 0.00000 0.00354 0.00354 -3.13544 D136 1.84762 0.00013 0.00000 0.00552 0.00551 1.85313 D137 -2.13209 0.00028 0.00000 0.00295 0.00295 -2.12913 D138 1.45641 0.00011 0.00000 0.00101 0.00101 1.45742 D139 1.83265 0.00051 0.00000 0.00188 0.00188 1.83453 D140 0.89373 -0.00032 0.00000 0.00182 0.00182 0.89554 D141 -0.73857 -0.00004 0.00000 -0.00123 -0.00123 -0.73980 D142 -0.36233 0.00036 0.00000 -0.00035 -0.00036 -0.36269 D143 -1.30125 -0.00046 0.00000 -0.00042 -0.00042 -1.30167 D144 -2.76408 0.00007 0.00000 -0.00066 -0.00066 -2.76474 D145 -2.38784 0.00047 0.00000 0.00021 0.00021 -2.38763 D146 2.95642 -0.00035 0.00000 0.00015 0.00015 2.95657 D147 -0.03856 0.00000 0.00000 0.00166 0.00166 -0.03690 D148 0.33768 0.00039 0.00000 0.00253 0.00252 0.34021 D149 -0.60124 -0.00043 0.00000 0.00247 0.00246 -0.59878 D150 1.55313 -0.00006 0.00000 0.00035 0.00035 1.55348 D151 2.68192 0.00005 0.00000 -0.00090 -0.00090 2.68102 D152 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D153 2.33631 0.00004 0.00000 0.00042 0.00042 2.33673 D154 -1.86748 -0.00002 0.00000 -0.00143 -0.00143 -1.86891 D155 -2.80173 -0.00005 0.00000 -0.00070 -0.00070 -2.80243 D156 -1.67294 0.00006 0.00000 -0.00195 -0.00195 -1.67490 D157 1.92835 0.00000 0.00000 -0.00105 -0.00105 1.92730 D158 -2.01855 0.00005 0.00000 -0.00063 -0.00064 -2.01919 D159 0.06084 -0.00001 0.00000 -0.00248 -0.00248 0.05836 D160 -0.87570 0.00001 0.00000 0.00570 0.00571 -0.86999 D161 0.25309 0.00011 0.00000 0.00445 0.00446 0.25755 D162 -2.42880 0.00006 0.00000 0.00535 0.00536 -2.42344 D163 -0.09252 0.00011 0.00000 0.00577 0.00577 -0.08675 D164 1.98687 0.00005 0.00000 0.00392 0.00393 1.99080 D165 -0.46735 -0.00004 0.00000 0.00013 0.00013 -0.46722 D166 -0.07201 0.00001 0.00000 0.00287 0.00287 -0.06913 D167 0.93644 -0.00015 0.00000 0.00197 0.00197 0.93841 D168 0.32119 0.00003 0.00000 0.00344 0.00344 0.32463 D169 3.01353 0.00023 0.00000 0.00109 0.00109 3.01462 D170 2.39828 0.00041 0.00000 0.00256 0.00256 2.40085 D171 0.46763 0.00004 0.00000 -0.00021 -0.00021 0.46742 D172 0.07255 -0.00001 0.00000 -0.00294 -0.00295 0.06961 D173 -0.93621 0.00016 0.00000 -0.00197 -0.00197 -0.93818 D174 -0.32078 -0.00004 0.00000 -0.00345 -0.00345 -0.32424 D175 -3.01368 -0.00021 0.00000 -0.00115 -0.00115 -3.01483 D176 -2.39826 -0.00041 0.00000 -0.00263 -0.00263 -2.40088 D177 -0.94828 -0.00028 0.00000 0.00399 0.00398 -0.94429 D178 -0.47461 -0.00029 0.00000 0.00224 0.00224 -0.47237 D179 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 D180 -0.48120 -0.00027 0.00000 0.00286 0.00285 -0.47834 D181 1.31054 -0.00006 0.00000 0.00831 0.00830 1.31884 D182 -2.32862 -0.00017 0.00000 0.00465 0.00464 -2.32398 D183 -0.47360 0.00001 0.00000 0.00171 0.00171 -0.47189 D184 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D185 0.47465 0.00029 0.00000 -0.00226 -0.00225 0.47240 D186 -0.00652 0.00002 0.00000 0.00058 0.00058 -0.00594 D187 1.78522 0.00023 0.00000 0.00603 0.00602 1.79124 D188 -1.85394 0.00012 0.00000 0.00237 0.00237 -1.85158 D189 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D190 0.47365 0.00000 0.00000 -0.00175 -0.00175 0.47191 D191 0.94823 0.00028 0.00000 -0.00397 -0.00396 0.94427 D192 0.46707 0.00001 0.00000 -0.00113 -0.00113 0.46593 D193 2.25880 0.00023 0.00000 0.00432 0.00431 2.26311 D194 -1.38036 0.00012 0.00000 0.00065 0.00066 -1.37970 D195 -0.46695 -0.00001 0.00000 0.00111 0.00110 -0.46585 D196 0.00672 -0.00001 0.00000 -0.00064 -0.00064 0.00607 D197 0.48129 0.00027 0.00000 -0.00286 -0.00285 0.47844 D198 0.00013 0.00000 0.00000 -0.00003 -0.00003 0.00010 D199 1.79186 0.00022 0.00000 0.00542 0.00542 1.79728 D200 -1.84730 0.00011 0.00000 0.00176 0.00176 -1.84554 D201 -2.25867 -0.00022 0.00000 -0.00391 -0.00390 -2.26257 D202 -1.78500 -0.00023 0.00000 -0.00566 -0.00565 -1.79065 D203 -1.31042 0.00006 0.00000 -0.00787 -0.00786 -1.31829 D204 -1.79159 -0.00021 0.00000 -0.00504 -0.00504 -1.79662 D205 0.00015 0.00000 0.00000 0.00041 0.00041 0.00056 D206 2.64417 -0.00011 0.00000 -0.00325 -0.00325 2.64093 D207 1.38063 -0.00011 0.00000 -0.00068 -0.00068 1.37994 D208 1.85430 -0.00012 0.00000 -0.00243 -0.00243 1.85187 D209 2.32887 0.00017 0.00000 -0.00465 -0.00464 2.32423 D210 1.84771 -0.00010 0.00000 -0.00181 -0.00181 1.84589 D211 -2.64374 0.00011 0.00000 0.00364 0.00363 -2.64011 D212 0.00028 0.00000 0.00000 -0.00003 -0.00003 0.00026 D213 0.27391 0.00007 0.00000 0.00091 0.00091 0.27483 D214 -1.32359 0.00013 0.00000 0.00538 0.00538 -1.31821 D215 1.82408 -0.00010 0.00000 0.00171 0.00170 1.82578 D216 -0.02809 0.00000 0.00000 0.00123 0.00123 -0.02686 D217 -1.62559 0.00006 0.00000 0.00569 0.00569 -1.61990 D218 1.52207 -0.00018 0.00000 0.00202 0.00202 1.52409 D219 0.79661 0.00011 0.00000 -0.00111 -0.00111 0.79550 D220 -0.80089 0.00017 0.00000 0.00335 0.00336 -0.79754 D221 2.34677 -0.00007 0.00000 -0.00032 -0.00032 2.34645 D222 -1.56174 0.00010 0.00000 0.00115 0.00115 -1.56059 D223 3.12395 0.00016 0.00000 0.00561 0.00562 3.12956 D224 -0.01158 -0.00007 0.00000 0.00194 0.00194 -0.00963 D225 2.04373 0.00020 0.00000 0.00420 0.00420 2.04793 D226 0.44623 0.00026 0.00000 0.00866 0.00866 0.45489 D227 -2.68930 0.00003 0.00000 0.00499 0.00499 -2.68431 D228 0.02788 0.00001 0.00000 -0.00120 -0.00120 0.02668 D229 1.62474 -0.00005 0.00000 -0.00528 -0.00528 1.61946 D230 -1.52253 0.00018 0.00000 -0.00195 -0.00194 -1.52447 D231 -0.27403 -0.00007 0.00000 -0.00101 -0.00101 -0.27504 D232 1.32283 -0.00013 0.00000 -0.00509 -0.00509 1.31774 D233 -1.82444 0.00010 0.00000 -0.00176 -0.00175 -1.82620 D234 -0.79677 -0.00009 0.00000 0.00107 0.00107 -0.79570 D235 0.80010 -0.00016 0.00000 -0.00301 -0.00301 0.79709 D236 -2.34718 0.00007 0.00000 0.00032 0.00032 -2.34685 D237 1.56151 -0.00010 0.00000 -0.00115 -0.00115 1.56036 D238 -3.12481 -0.00016 0.00000 -0.00523 -0.00523 -3.13005 D239 0.01110 0.00007 0.00000 -0.00190 -0.00190 0.00920 D240 -2.04362 -0.00019 0.00000 -0.00478 -0.00478 -2.04840 D241 -0.44675 -0.00025 0.00000 -0.00886 -0.00886 -0.45562 D242 2.68916 -0.00002 0.00000 -0.00553 -0.00553 2.68363 D243 -0.15483 0.00005 0.00000 -0.00026 -0.00026 -0.15509 D244 0.94353 -0.00006 0.00000 0.00012 0.00011 0.94364 D245 -1.07986 0.00024 0.00000 -0.00349 -0.00348 -1.08334 D246 0.01849 0.00012 0.00000 -0.00311 -0.00310 0.01539 D247 2.06652 0.00006 0.00000 -0.00638 -0.00638 2.06014 D248 -3.11830 -0.00006 0.00000 -0.00600 -0.00601 -3.12431 D249 0.15478 -0.00005 0.00000 0.00020 0.00020 0.15498 D250 -0.94365 0.00006 0.00000 -0.00016 -0.00015 -0.94381 D251 1.08011 -0.00023 0.00000 0.00345 0.00345 1.08356 D252 -0.01832 -0.00012 0.00000 0.00309 0.00309 -0.01523 D253 -2.06597 -0.00005 0.00000 0.00608 0.00608 -2.05989 D254 3.11879 0.00006 0.00000 0.00572 0.00572 3.12451 Item Value Threshold Converged? Maximum Force 0.003686 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.019550 0.001800 NO RMS Displacement 0.003074 0.001200 NO Predicted change in Energy=-7.448702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965049 0.761559 1.439519 2 6 0 1.369579 1.355953 0.134620 3 6 0 2.304668 0.698639 -0.663928 4 6 0 2.304468 -0.698988 -0.663835 5 6 0 1.369027 -1.355894 0.134655 6 6 0 0.965004 -0.761392 1.439620 7 1 0 1.210044 2.441592 0.029975 8 1 0 1.691320 1.131989 2.216433 9 1 0 -0.046253 1.145749 1.744610 10 1 0 2.909605 -1.256000 -1.393699 11 1 0 1.209488 -2.441561 0.030439 12 1 0 -0.046249 -1.145763 1.744604 13 1 0 1.691197 -1.131567 2.216700 14 1 0 2.909926 1.255368 -1.393902 15 6 0 -0.293525 -0.705216 -1.100441 16 6 0 -0.293454 0.704901 -1.100574 17 1 0 0.065823 -1.348469 -1.907266 18 1 0 0.065524 1.347949 -1.907754 19 6 0 -1.425954 -1.140006 -0.238007 20 6 0 -1.425560 1.140042 -0.237976 21 8 0 -1.884954 2.219425 0.099439 22 8 0 -1.885869 -2.219231 0.099215 23 8 0 -2.077774 0.000132 0.274466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489869 0.000000 3 C 2.494600 1.394322 0.000000 4 C 2.889869 2.394646 1.397627 0.000000 5 C 2.519817 2.711848 2.394633 1.394332 0.000000 6 C 1.522951 2.519892 2.889863 2.494510 1.489833 7 H 2.206659 1.102276 2.172000 3.397407 3.802254 8 H 1.126180 2.118400 2.976654 3.467617 3.259944 9 H 1.124017 2.154259 3.395261 3.837910 3.294419 10 H 3.984843 3.395547 2.172356 1.099616 2.172378 11 H 3.507882 3.802314 3.397414 2.171994 1.102263 12 H 2.180294 3.294723 3.837924 3.395005 2.153856 13 H 2.171458 3.259793 3.467567 2.976695 2.118733 14 H 3.471983 2.172364 1.099611 2.172345 3.395519 15 C 3.191682 2.922278 2.985291 2.634432 2.170927 16 C 2.835333 2.171463 2.634566 2.985104 2.921731 17 H 4.057314 3.630837 3.278562 2.641870 2.422362 18 H 3.515286 2.423204 2.642437 3.278743 3.630609 19 C 3.485246 3.766121 4.180857 3.780460 2.827968 20 C 2.944868 2.828117 3.780327 4.180490 3.765404 21 O 3.470403 3.367314 4.521996 5.162458 4.834515 22 O 4.336965 4.835405 5.163038 4.522423 3.367634 23 O 3.346026 3.707027 4.535889 4.535771 3.706588 6 7 8 9 10 6 C 0.000000 7 H 3.508026 0.000000 8 H 2.171603 2.593701 0.000000 9 H 2.180102 2.489470 1.800546 0.000000 10 H 3.471860 4.311327 4.496639 4.935026 0.000000 11 H 2.206475 4.883152 4.216751 4.169420 2.514781 12 H 1.124006 4.169813 2.903433 2.291513 4.312560 13 H 1.126162 4.216721 2.263555 2.903062 3.812478 14 H 3.984832 2.514786 3.812445 4.312918 2.511369 15 C 2.835306 3.666191 4.279788 3.403165 3.263343 16 C 3.191601 2.560223 3.888993 2.889728 3.767047 17 H 3.514944 4.407574 5.079351 4.423787 2.891262 18 H 4.057498 2.502154 4.438329 3.659664 3.890193 19 C 2.945244 4.455125 4.572049 3.325511 4.488447 20 C 3.484906 2.951650 3.967257 2.415195 5.086292 21 O 4.336313 3.103739 4.295802 2.690759 6.107032 22 O 3.471233 5.595779 5.339435 4.173081 5.114019 23 O 3.346042 4.102468 4.388440 2.756962 5.406903 11 12 13 14 15 11 H 0.000000 12 H 2.488841 0.000000 13 H 2.593813 1.800498 0.000000 14 H 4.311324 4.935040 4.496577 0.000000 15 C 2.559849 2.889551 3.889000 3.767241 0.000000 16 C 3.665821 3.403102 4.279692 3.263541 1.410117 17 H 2.501503 3.659209 4.438016 3.890042 1.092645 18 H 4.407451 4.423891 5.079560 2.891926 2.235209 19 C 2.951552 2.415444 3.967656 5.086626 1.488364 20 C 4.454593 3.325361 4.571631 4.488418 2.330306 21 O 5.595097 4.172756 5.338613 5.113740 3.539192 22 O 3.104093 2.691439 4.296762 6.107527 2.503393 23 O 4.102134 2.757078 4.388412 5.407052 2.360387 16 17 18 19 20 16 C 0.000000 17 H 2.235210 0.000000 18 H 1.092664 2.696419 0.000000 19 C 2.330291 2.248395 3.347010 0.000000 20 C 1.488317 3.347154 2.248269 2.280047 0.000000 21 O 2.503334 4.534563 2.931323 3.407392 1.220639 22 O 3.539185 2.931433 4.534384 1.220643 3.407389 23 O 2.360345 3.342707 3.342517 1.409756 1.409742 21 22 23 21 O 0.000000 22 O 4.438656 0.000000 23 O 2.234518 2.234528 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965848 0.761502 1.439390 2 6 0 1.370816 1.355684 0.134531 3 6 0 2.305958 0.698097 -0.663730 4 6 0 2.305465 -0.699530 -0.663501 5 6 0 1.369695 -1.356163 0.134828 6 6 0 0.965483 -0.761449 1.439638 7 1 0 1.211534 2.441346 0.029742 8 1 0 1.692010 1.131854 2.216442 9 1 0 -0.045447 1.145933 1.744201 10 1 0 2.910661 -1.256740 -1.393166 11 1 0 1.209952 -2.441806 0.030678 12 1 0 -0.045924 -1.145579 1.744417 13 1 0 1.691412 -1.131701 2.216929 14 1 0 2.911508 1.254628 -1.393612 15 6 0 -0.292424 -0.705256 -1.100730 16 6 0 -0.292057 0.704861 -1.101000 17 1 0 0.066983 -1.348663 -1.907407 18 1 0 0.067249 1.347756 -1.908156 19 6 0 -1.425151 -1.139724 -0.238527 20 6 0 -1.424279 1.140323 -0.238716 21 8 0 -1.883527 2.219835 0.098484 22 8 0 -1.885374 -2.218821 0.098690 23 8 0 -2.076855 0.000600 0.273680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192295 0.8813156 0.6756449 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 470.5553628808 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) = -0.504167894267E-01 A.U. after 13 cycles Convg = 0.7017D-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 -0.000026084 -0.000464040 -0.000164731 2 6 0.000530108 -0.000275755 0.000101732 3 6 -0.000313748 -0.000431330 0.000056683 4 6 -0.000306327 0.000440869 0.000030553 5 6 0.000628017 0.000228611 0.000147010 6 6 -0.000064703 0.000493320 -0.000159561 7 1 -0.000004226 -0.000030119 0.000082920 8 1 -0.000016243 -0.000111912 -0.000060620 9 1 0.000020774 0.000005590 0.000049160 10 1 0.000066498 0.000165154 0.000096516 11 1 -0.000009985 0.000013284 0.000063054 12 1 -0.000001312 0.000026016 0.000081950 13 1 -0.000000095 0.000087570 -0.000084911 14 1 0.000069657 -0.000162070 0.000096717 15 6 -0.000323451 0.000447719 -0.000083398 16 6 -0.000319284 -0.000427071 -0.000112720 17 1 -0.000052399 0.000117115 -0.000000803 18 1 -0.000017403 -0.000124337 0.000033223 19 6 0.000033263 0.000038384 -0.000014570 20 6 0.000024713 -0.000039858 -0.000029652 21 8 0.000031051 -0.000302235 -0.000061467 22 8 0.000045816 0.000321228 -0.000068416 23 8 0.000005361 -0.000016134 0.000001331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000628017 RMS 0.000205661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000750094 RMS 0.000073466 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03292 0.00355 0.00739 0.00786 0.00822 Eigenvalues --- 0.01400 0.01493 0.01564 0.01876 0.02210 Eigenvalues --- 0.02279 0.02544 0.02861 0.02934 0.03053 Eigenvalues --- 0.03122 0.03264 0.03440 0.03601 0.03636 Eigenvalues --- 0.04077 0.04409 0.04424 0.04974 0.05065 Eigenvalues --- 0.05221 0.05660 0.05698 0.05964 0.06152 Eigenvalues --- 0.06793 0.07057 0.07356 0.07401 0.08998 Eigenvalues --- 0.09134 0.10822 0.11645 0.11834 0.13076 Eigenvalues --- 0.13762 0.14819 0.16860 0.20009 0.21372 Eigenvalues --- 0.23101 0.24163 0.24748 0.25681 0.26079 Eigenvalues --- 0.26982 0.28677 0.29633 0.30916 0.30928 Eigenvalues --- 0.32241 0.33509 0.33726 0.33753 0.37049 Eigenvalues --- 0.46002 0.76824 0.78225 Eigenvectors required to have negative eigenvalues: R21 R8 R31 R27 R23 1 0.32375 0.30628 0.21982 0.20315 0.18543 R10 R26 R22 R5 R9 1 0.17391 0.16445 0.15986 0.15878 0.15142 RFO step: Lambda0=3.343004687D-06 Lambda=-7.85032089D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059907 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81544 -0.00014 0.00000 -0.00048 -0.00048 2.81497 R2 2.87796 -0.00067 0.00000 -0.00195 -0.00195 2.87601 R3 2.12817 -0.00009 0.00000 -0.00034 -0.00034 2.12783 R4 2.12408 -0.00001 0.00000 -0.00005 -0.00005 2.12403 R5 5.35800 -0.00003 0.00000 -0.00154 -0.00154 5.35646 R6 2.63489 -0.00026 0.00000 0.00035 0.00035 2.63523 R7 2.08300 0.00000 0.00000 -0.00004 -0.00004 2.08296 R8 4.10347 0.00008 0.00000 -0.00326 -0.00326 4.10021 R9 4.57919 0.00005 0.00000 0.00168 0.00168 4.58087 R10 5.34437 0.00005 0.00000 -0.00121 -0.00121 5.34316 R11 2.64113 -0.00075 0.00000 -0.00281 -0.00281 2.63832 R12 2.07796 -0.00011 0.00000 -0.00032 -0.00032 2.07764 R13 4.97861 -0.00001 0.00000 0.00009 0.00009 4.97870 R14 4.99348 0.00001 0.00000 0.00411 0.00411 4.99759 R15 2.63491 -0.00026 0.00000 0.00033 0.00033 2.63523 R16 2.07797 -0.00011 0.00000 -0.00032 -0.00032 2.07765 R17 4.97835 -0.00001 0.00000 0.00063 0.00063 4.97899 R18 4.99241 0.00002 0.00000 0.00447 0.00447 4.99688 R19 2.81538 -0.00012 0.00000 -0.00039 -0.00039 2.81499 R20 2.08298 0.00001 0.00000 0.00001 0.00001 2.08298 R21 4.10246 0.00009 0.00000 -0.00174 -0.00174 4.10071 R22 4.57760 0.00007 0.00000 0.00281 0.00280 4.58041 R23 5.34409 0.00006 0.00000 -0.00024 -0.00024 5.34384 R24 2.12406 0.00000 0.00000 -0.00001 -0.00001 2.12405 R25 2.12814 -0.00009 0.00000 -0.00032 -0.00032 2.12782 R26 5.35795 -0.00003 0.00000 -0.00106 -0.00106 5.35689 R27 4.83812 0.00002 0.00000 -0.00252 -0.00252 4.83560 R28 4.56406 0.00003 0.00000 0.00148 0.00148 4.56554 R29 5.08480 -0.00003 0.00000 0.00128 0.00128 5.08607 R30 5.20990 -0.00006 0.00000 0.00181 0.00181 5.21172 R31 4.83741 0.00004 0.00000 -0.00123 -0.00123 4.83618 R32 4.56453 0.00003 0.00000 0.00163 0.00163 4.56616 R33 5.08608 -0.00004 0.00000 0.00116 0.00116 5.08724 R34 5.21012 -0.00006 0.00000 0.00189 0.00189 5.21201 R35 2.66473 -0.00059 0.00000 0.00015 0.00015 2.66488 R36 2.06480 -0.00010 0.00000 -0.00006 -0.00005 2.06475 R37 2.81260 -0.00011 0.00000 -0.00022 -0.00021 2.81239 R38 2.06484 -0.00011 0.00000 -0.00008 -0.00008 2.06476 R39 2.81251 -0.00010 0.00000 -0.00011 -0.00011 2.81240 R40 2.30668 -0.00024 0.00000 -0.00018 -0.00018 2.30650 R41 2.66405 -0.00021 0.00000 -0.00021 -0.00021 2.66385 R42 2.30667 -0.00022 0.00000 -0.00015 -0.00015 2.30652 R43 2.66403 -0.00021 0.00000 -0.00022 -0.00022 2.66380 A1 1.98125 -0.00002 0.00000 -0.00023 -0.00023 1.98102 A2 1.87328 0.00000 0.00000 0.00008 0.00008 1.87335 A3 1.92374 0.00003 0.00000 0.00009 0.00009 1.92383 A4 1.90593 -0.00003 0.00000 -0.00074 -0.00074 1.90519 A5 1.91958 0.00002 0.00000 0.00020 0.00020 1.91978 A6 1.55086 0.00001 0.00000 0.00031 0.00031 1.55117 A7 1.85516 0.00001 0.00000 0.00064 0.00065 1.85581 A8 2.71614 0.00002 0.00000 -0.00044 -0.00044 2.71570 A9 1.42088 -0.00002 0.00000 0.00053 0.00053 1.42140 A10 2.08935 0.00001 0.00000 -0.00041 -0.00041 2.08894 A11 2.02282 -0.00004 0.00000 -0.00024 -0.00024 2.02258 A12 2.20280 -0.00004 0.00000 0.00057 0.00056 2.20336 A13 1.38633 0.00001 0.00000 0.00061 0.00061 1.38694 A14 2.10250 0.00003 0.00000 -0.00022 -0.00022 2.10227 A15 2.15481 0.00000 0.00000 0.00124 0.00124 2.15605 A16 1.41552 0.00001 0.00000 0.00047 0.00047 1.41599 A17 1.49035 -0.00003 0.00000 0.00025 0.00025 1.49060 A18 0.87216 -0.00005 0.00000 -0.00002 -0.00002 0.87214 A19 2.06155 0.00003 0.00000 -0.00020 -0.00020 2.06135 A20 2.10674 0.00004 0.00000 0.00034 0.00034 2.10708 A21 2.10182 -0.00006 0.00000 0.00003 0.00003 2.10185 A22 1.57304 0.00002 0.00000 0.00047 0.00047 1.57352 A23 1.81897 -0.00001 0.00000 -0.00016 -0.00016 1.81881 A24 2.01705 0.00002 0.00000 0.00156 0.00156 2.01861 A25 1.60033 0.00004 0.00000 0.00172 0.00172 1.60205 A26 2.06152 0.00002 0.00000 -0.00019 -0.00019 2.06133 A27 2.10183 -0.00005 0.00000 0.00001 0.00001 2.10185 A28 1.57329 0.00001 0.00000 0.00012 0.00012 1.57341 A29 1.81928 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A48 1.85513 0.00001 0.00000 0.00069 0.00069 1.85582 A49 1.42074 -0.00001 0.00000 0.00051 0.00051 1.42125 A50 2.71629 0.00002 0.00000 -0.00032 -0.00032 2.71597 A51 1.86524 0.00000 0.00000 -0.00056 -0.00056 1.86468 A52 2.19598 -0.00002 0.00000 -0.00051 -0.00051 2.19547 A53 1.95650 0.00002 0.00000 -0.00046 -0.00046 1.95604 A54 0.84496 -0.00008 0.00000 -0.00044 -0.00044 0.84452 A55 1.86541 0.00000 0.00000 -0.00058 -0.00058 1.86483 A56 2.19624 -0.00003 0.00000 -0.00059 -0.00059 2.19565 A57 1.95640 0.00002 0.00000 -0.00037 -0.00037 1.95602 A58 0.84484 -0.00009 0.00000 -0.00045 -0.00045 0.84439 A59 0.94448 -0.00006 0.00000 -0.00004 -0.00004 0.94444 A60 0.86237 -0.00004 0.00000 0.00007 0.00007 0.86244 A61 1.56840 -0.00002 0.00000 -0.00033 -0.00033 1.56807 A62 2.28496 -0.00004 0.00000 0.00061 0.00061 2.28557 A63 1.87522 -0.00004 0.00000 -0.00031 -0.00031 1.87490 A64 0.83681 -0.00003 0.00000 0.00010 0.00010 0.83691 A65 1.59067 -0.00001 0.00000 -0.00025 -0.00025 1.59043 A66 2.09888 -0.00001 0.00000 0.00239 0.00239 2.10127 A67 1.38251 0.00003 0.00000 0.00058 0.00058 1.38309 A68 2.31626 -0.00004 0.00000 -0.00020 -0.00020 2.31606 A69 1.30134 0.00003 0.00000 0.00225 0.00225 1.30359 A70 1.56340 0.00001 0.00000 0.00060 0.00060 1.56399 A71 2.20015 -0.00003 0.00000 -0.00117 -0.00117 2.19899 A72 1.86734 0.00003 0.00000 -0.00013 -0.00013 1.86721 A73 2.10148 0.00000 0.00000 -0.00013 -0.00014 2.10135 A74 0.94449 -0.00007 0.00000 0.00002 0.00002 0.94451 A75 0.83683 -0.00004 0.00000 0.00017 0.00017 0.83700 A76 1.59072 -0.00001 0.00000 -0.00014 -0.00014 1.59058 A77 2.09927 -0.00001 0.00000 0.00251 0.00251 2.10179 A78 1.38224 0.00003 0.00000 0.00067 0.00067 1.38292 A79 1.87529 -0.00005 0.00000 -0.00021 -0.00021 1.87508 A80 0.86229 -0.00005 0.00000 0.00022 0.00022 0.86250 A81 1.56845 -0.00002 0.00000 -0.00027 -0.00027 1.56819 A82 2.28468 -0.00004 0.00000 0.00079 0.00079 2.28547 A83 2.31628 -0.00005 0.00000 0.00001 0.00001 2.31629 A84 1.30162 0.00003 0.00000 0.00233 0.00233 1.30395 A85 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0.00256 0.26011 D162 -2.42344 0.00002 0.00000 0.00270 0.00270 -2.42074 D163 -0.08675 -0.00002 0.00000 0.00239 0.00239 -0.08436 D164 1.99080 0.00000 0.00000 0.00281 0.00281 1.99361 D165 -0.46722 0.00002 0.00000 0.00022 0.00022 -0.46700 D166 -0.06913 0.00001 0.00000 -0.00029 -0.00029 -0.06943 D167 0.93841 0.00001 0.00000 0.00046 0.00046 0.93887 D168 0.32463 -0.00003 0.00000 0.00041 0.00041 0.32504 D169 3.01462 -0.00003 0.00000 0.00015 0.00015 3.01478 D170 2.40085 -0.00006 0.00000 0.00010 0.00010 2.40095 D171 0.46742 -0.00002 0.00000 -0.00022 -0.00022 0.46720 D172 0.06961 -0.00001 0.00000 0.00008 0.00008 0.06969 D173 -0.93818 -0.00001 0.00000 -0.00052 -0.00052 -0.93870 D174 -0.32424 0.00002 0.00000 -0.00059 -0.00059 -0.32483 D175 -3.01483 0.00004 0.00000 -0.00004 -0.00004 -3.01487 D176 -2.40088 0.00007 0.00000 -0.00011 -0.00011 -2.40100 D177 -0.94429 0.00007 0.00000 0.00003 0.00003 -0.94427 D178 -0.47237 0.00006 0.00000 0.00005 0.00005 -0.47232 D179 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D180 -0.47834 0.00005 0.00000 0.00011 0.00011 -0.47823 D181 1.31884 0.00002 0.00000 0.00259 0.00259 1.32143 D182 -2.32398 0.00004 0.00000 -0.00065 -0.00065 -2.32463 D183 -0.47189 0.00001 0.00000 -0.00004 -0.00004 -0.47193 D184 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D185 0.47240 -0.00006 0.00000 -0.00003 -0.00003 0.47237 D186 -0.00594 0.00000 0.00000 0.00004 0.00004 -0.00590 D187 1.79124 -0.00003 0.00000 0.00252 0.00252 1.79376 D188 -1.85158 -0.00002 0.00000 -0.00071 -0.00071 -1.85229 D189 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D190 0.47191 -0.00001 0.00000 0.00001 0.00001 0.47191 D191 0.94427 -0.00007 0.00000 -0.00001 -0.00001 0.94426 D192 0.46593 -0.00001 0.00000 0.00006 0.00006 0.46600 D193 2.26311 -0.00004 0.00000 0.00254 0.00254 2.26566 D194 -1.37970 -0.00003 0.00000 -0.00069 -0.00069 -1.38040 D195 -0.46585 0.00001 0.00000 -0.00011 -0.00011 -0.46596 D196 0.00607 0.00000 0.00000 -0.00009 -0.00009 0.00599 D197 0.47844 -0.00006 0.00000 -0.00010 -0.00010 0.47834 D198 0.00010 0.00000 0.00000 -0.00003 -0.00003 0.00007 D199 1.79728 -0.00003 0.00000 0.00245 0.00245 1.79973 D200 -1.84554 -0.00002 0.00000 -0.00079 -0.00079 -1.84632 D201 -2.26257 0.00004 0.00000 -0.00237 -0.00237 -2.26494 D202 -1.79065 0.00003 0.00000 -0.00234 -0.00234 -1.79299 D203 -1.31829 -0.00003 0.00000 -0.00236 -0.00235 -1.32064 D204 -1.79662 0.00003 0.00000 -0.00229 -0.00229 -1.79891 D205 0.00056 0.00000 0.00000 0.00019 0.00019 0.00075 D206 2.64093 0.00001 0.00000 -0.00304 -0.00304 2.63788 D207 1.37994 0.00003 0.00000 0.00051 0.00051 1.38045 D208 1.85187 0.00002 0.00000 0.00054 0.00054 1.85240 D209 2.32423 -0.00004 0.00000 0.00053 0.00052 2.32476 D210 1.84589 0.00002 0.00000 0.00059 0.00059 1.84649 D211 -2.64011 -0.00001 0.00000 0.00307 0.00307 -2.63704 D212 0.00026 0.00000 0.00000 -0.00016 -0.00016 0.00010 D213 0.27483 -0.00001 0.00000 -0.00025 -0.00025 0.27458 D214 -1.31821 -0.00002 0.00000 0.00040 0.00040 -1.31781 D215 1.82578 0.00000 0.00000 -0.00014 -0.00014 1.82563 D216 -0.02686 0.00001 0.00000 -0.00004 -0.00004 -0.02690 D217 -1.61990 -0.00001 0.00000 0.00061 0.00061 -1.61929 D218 1.52409 0.00001 0.00000 0.00007 0.00007 1.52415 D219 0.79550 -0.00002 0.00000 0.00001 0.00001 0.79551 D220 -0.79754 -0.00004 0.00000 0.00066 0.00066 -0.79688 D221 2.34645 -0.00002 0.00000 0.00012 0.00012 2.34656 D222 -1.56059 0.00001 0.00000 0.00002 0.00002 -1.56057 D223 3.12956 -0.00001 0.00000 0.00066 0.00067 3.13023 D224 -0.00963 0.00002 0.00000 0.00012 0.00012 -0.00951 D225 2.04793 0.00001 0.00000 0.00306 0.00306 2.05099 D226 0.45489 0.00000 0.00000 0.00371 0.00371 0.45860 D227 -2.68431 0.00002 0.00000 0.00316 0.00316 -2.68114 D228 0.02668 0.00000 0.00000 0.00012 0.00012 0.02680 D229 1.61946 0.00001 0.00000 -0.00052 -0.00052 1.61894 D230 -1.52447 -0.00001 0.00000 0.00004 0.00004 -1.52443 D231 -0.27504 0.00001 0.00000 0.00038 0.00038 -0.27466 D232 1.31774 0.00002 0.00000 -0.00026 -0.00026 1.31748 D233 -1.82620 0.00000 0.00000 0.00030 0.00030 -1.82589 D234 -0.79570 0.00003 0.00000 0.00000 0.00000 -0.79570 D235 0.79709 0.00004 0.00000 -0.00064 -0.00064 0.79644 D236 -2.34685 0.00003 0.00000 -0.00008 -0.00008 -2.34693 D237 1.56036 -0.00001 0.00000 0.00023 0.00023 1.56059 D238 -3.13005 0.00001 0.00000 -0.00041 -0.00041 -3.13046 D239 0.00920 -0.00001 0.00000 0.00015 0.00015 0.00935 D240 -2.04840 -0.00001 0.00000 -0.00317 -0.00317 -2.05157 D241 -0.45562 0.00000 0.00000 -0.00381 -0.00381 -0.45943 D242 2.68363 -0.00001 0.00000 -0.00325 -0.00325 2.68038 D243 -0.15509 -0.00001 0.00000 -0.00032 -0.00032 -0.15542 D244 0.94364 0.00000 0.00000 -0.00053 -0.00053 0.94311 D245 -1.08334 -0.00003 0.00000 0.00018 0.00018 -1.08317 D246 0.01539 -0.00002 0.00000 -0.00003 -0.00003 0.01536 D247 2.06014 -0.00001 0.00000 -0.00025 -0.00025 2.05989 D248 -3.12431 -0.00001 0.00000 -0.00046 -0.00046 -3.12477 D249 0.15498 0.00001 0.00000 0.00054 0.00054 0.15552 D250 -0.94381 0.00001 0.00000 0.00070 0.00070 -0.94310 D251 1.08356 0.00003 0.00000 -0.00024 -0.00024 1.08332 D252 -0.01523 0.00002 0.00000 -0.00007 -0.00007 -0.01530 D253 -2.05989 0.00002 0.00000 0.00021 0.00021 -2.05968 D254 3.12451 0.00001 0.00000 0.00037 0.00037 3.12488 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.003472 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-2.253411D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965053 0.761001 1.439239 2 6 0 1.368706 1.354914 0.134138 3 6 0 2.304909 0.697841 -0.663625 4 6 0 2.304866 -0.698300 -0.663488 5 6 0 1.368629 -1.355136 0.134430 6 6 0 0.965058 -0.760917 1.439429 7 1 0 1.209719 2.440642 0.029805 8 1 0 1.692318 1.130653 2.215330 9 1 0 -0.045939 1.145376 1.745029 10 1 0 2.911443 -1.255193 -1.391989 11 1 0 1.209515 -2.440883 0.030363 12 1 0 -0.045968 -1.145310 1.745115 13 1 0 1.692212 -1.130322 2.215732 14 1 0 2.911549 1.254554 -1.392206 15 6 0 -0.293478 -0.705155 -1.100011 16 6 0 -0.293298 0.705041 -1.100033 17 1 0 0.064139 -1.347323 -1.908430 18 1 0 0.063910 1.346985 -1.908820 19 6 0 -1.426271 -1.139702 -0.238131 20 6 0 -1.425909 1.139890 -0.238050 21 8 0 -1.885369 2.219083 0.099590 22 8 0 -1.886210 -2.218721 0.099379 23 8 0 -2.078453 0.000193 0.274120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489617 0.000000 3 C 2.494241 1.394505 0.000000 4 C 2.888965 2.393384 1.396141 0.000000 5 C 2.518618 2.710050 2.393371 1.394506 0.000000 6 C 1.521918 2.518622 2.888946 2.494247 1.489627 7 H 2.206255 1.102256 2.172013 3.396021 3.800543 8 H 1.125999 2.118107 2.975059 3.465239 3.257924 9 H 1.123991 2.154089 3.395347 3.837496 3.293568 10 H 3.983632 3.394371 2.170885 1.099445 2.172606 11 H 3.506673 3.800550 3.396041 2.172053 1.102267 12 H 2.179391 3.293580 3.837428 3.395233 2.153931 13 H 2.169978 3.257927 3.465295 2.975213 2.118269 14 H 3.471243 2.172593 1.099442 2.170883 3.394363 15 C 3.190816 2.920593 2.985037 2.634766 2.170004 16 C 2.834516 2.169740 2.634613 2.985028 2.920655 17 H 4.057532 3.629885 3.279220 2.644233 2.423846 18 H 3.516381 2.424094 2.644612 3.279623 3.630236 19 C 3.484921 3.764783 4.180827 3.781157 2.827840 20 C 2.945090 2.827479 3.780943 4.180745 3.764750 21 O 3.470673 3.367045 4.522732 5.162507 4.833710 22 O 4.336320 4.833897 5.162750 4.523137 3.367638 23 O 3.346530 3.706450 4.536512 4.536573 3.706589 6 7 8 9 10 6 C 0.000000 7 H 3.506690 0.000000 8 H 2.170015 2.593356 0.000000 9 H 2.179325 2.489254 1.800816 0.000000 10 H 3.471261 4.310053 4.493471 4.934543 0.000000 11 H 2.206244 4.881525 4.214623 4.168632 2.515055 12 H 1.124000 4.168703 2.902197 2.290685 4.312746 13 H 1.125992 4.214601 2.260975 2.901987 3.810219 14 H 3.983605 2.514984 3.810012 4.312876 2.509748 15 C 2.834745 3.664986 4.278442 3.402939 3.264859 16 C 3.190825 2.558887 3.887859 2.889543 3.768039 17 H 3.516204 4.406562 5.079048 4.424187 2.895226 18 H 4.057843 2.503443 4.439270 3.661055 3.891900 19 C 2.945530 4.454110 4.571606 3.325631 4.490043 20 C 3.484786 2.951311 3.967682 2.415978 5.087300 21 O 4.335955 3.103792 4.296613 2.691435 6.107766 22 O 3.471407 5.594576 5.338673 4.172758 5.115666 23 O 3.346670 4.102141 4.389186 2.757922 5.408417 11 12 13 14 15 11 H 0.000000 12 H 2.489001 0.000000 13 H 2.593531 1.800826 0.000000 14 H 4.310090 4.934474 4.493510 0.000000 15 C 2.559196 2.889592 3.888172 3.768028 0.000000 16 C 3.665116 3.402916 4.278446 3.264716 1.410196 17 H 2.503333 3.660782 4.439192 3.891528 1.092616 18 H 4.406901 4.424347 5.079403 2.895596 2.234541 19 C 2.951699 2.416306 3.968182 5.087341 1.488251 20 C 4.454149 3.325556 4.571388 4.489851 2.330144 21 O 5.594496 4.172563 5.338132 5.115290 3.538973 22 O 3.104454 2.692054 4.297519 6.107942 2.503241 23 O 4.102317 2.758079 4.389287 5.408344 2.360485 16 17 18 19 20 16 C 0.000000 17 H 2.234606 0.000000 18 H 1.092623 2.694308 0.000000 19 C 2.330146 2.248183 3.345961 0.000000 20 C 1.488260 3.346139 2.248092 2.279593 0.000000 21 O 2.503220 4.533429 2.931544 3.406797 1.220558 22 O 3.538975 2.931637 4.533220 1.220548 3.406759 23 O 2.360484 3.342159 3.341974 1.409646 1.409625 21 22 23 21 O 0.000000 22 O 4.437804 0.000000 23 O 2.234103 2.234070 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966200 0.760995 1.438941 2 6 0 1.369854 1.354908 0.133840 3 6 0 2.306056 0.697834 -0.663923 4 6 0 2.306012 -0.698307 -0.663786 5 6 0 1.369774 -1.355142 0.134132 6 6 0 0.966204 -0.760922 1.439131 7 1 0 1.210867 2.440636 0.029507 8 1 0 1.693465 1.130647 2.215032 9 1 0 -0.044792 1.145371 1.744731 10 1 0 2.912588 -1.255200 -1.392287 11 1 0 1.210660 -2.440889 0.030065 12 1 0 -0.044822 -1.145315 1.744817 13 1 0 1.693358 -1.130328 2.215434 14 1 0 2.912696 1.254547 -1.392505 15 6 0 -0.292332 -0.705160 -1.100309 16 6 0 -0.292151 0.705036 -1.100331 17 1 0 0.065285 -1.347328 -1.908728 18 1 0 0.065057 1.346980 -1.909118 19 6 0 -1.425125 -1.139706 -0.238429 20 6 0 -1.424762 1.139886 -0.238348 21 8 0 -1.884221 2.219079 0.099292 22 8 0 -1.885065 -2.218725 0.099081 23 8 0 -2.077307 0.000189 0.273821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200004 0.8812136 0.6757088 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 470.5921000027 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) = -0.504186113185E-01 A.U. after 12 cycles Convg = 0.5449D-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 -0.000110489 0.000052646 -0.000020631 2 6 -0.000115281 0.000181803 -0.000133328 3 6 -0.000000723 0.000417404 -0.000161769 4 6 -0.000014318 -0.000425291 -0.000156796 5 6 -0.000086697 -0.000183283 -0.000113168 6 6 -0.000134690 -0.000059524 -0.000043601 7 1 -0.000008611 0.000017860 0.000056463 8 1 0.000027155 0.000059507 0.000061217 9 1 0.000002625 0.000068388 0.000072137 10 1 0.000113912 0.000001155 0.000009857 11 1 -0.000008043 -0.000006199 0.000049983 12 1 0.000001456 -0.000055536 0.000082925 13 1 0.000031539 -0.000067986 0.000048950 14 1 0.000115605 -0.000000474 0.000007780 15 6 0.000079314 -0.000168756 0.000163314 16 6 0.000055021 0.000160726 0.000134063 17 1 -0.000013634 0.000040370 0.000003574 18 1 0.000012932 -0.000034903 0.000014996 19 6 0.000053973 -0.000007115 -0.000006750 20 6 0.000037805 0.000025406 -0.000005408 21 8 -0.000036816 -0.000051663 -0.000025143 22 8 -0.000034484 0.000034296 -0.000021933 23 8 0.000032448 0.000001171 -0.000016730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425291 RMS 0.000104765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000414931 RMS 0.000033279 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03870 0.00350 0.00667 0.00754 0.00790 Eigenvalues --- 0.01365 0.01493 0.01564 0.01880 0.02190 Eigenvalues --- 0.02276 0.02544 0.02860 0.02926 0.03054 Eigenvalues --- 0.03119 0.03262 0.03440 0.03601 0.03631 Eigenvalues --- 0.04076 0.04371 0.04407 0.04969 0.05060 Eigenvalues --- 0.05215 0.05658 0.05703 0.05923 0.06144 Eigenvalues --- 0.06795 0.07056 0.07308 0.07399 0.08979 Eigenvalues --- 0.09134 0.10835 0.11648 0.11835 0.13080 Eigenvalues --- 0.13765 0.14817 0.16863 0.20104 0.21374 Eigenvalues --- 0.23096 0.24197 0.24743 0.25693 0.26090 Eigenvalues --- 0.26968 0.28665 0.29667 0.30916 0.30934 Eigenvalues --- 0.32787 0.33511 0.33726 0.33809 0.37168 Eigenvalues --- 0.47052 0.76836 0.78493 Eigenvectors required to have negative eigenvalues: R21 R8 R31 R27 R23 1 0.30785 0.29892 0.20492 0.19496 0.16965 R10 R26 R5 D206 D211 1 0.16309 0.15664 0.15279 0.13283 -0.13003 RFO step: Lambda0=5.454542341D-07 Lambda=-1.75171386D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020244 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81497 0.00011 0.00000 0.00031 0.00031 2.81528 R2 2.87601 0.00026 0.00000 0.00050 0.00050 2.87650 R3 2.12783 0.00008 0.00000 0.00025 0.00025 2.12808 R4 2.12403 0.00001 0.00000 0.00006 0.00006 2.12409 R5 5.35646 0.00000 0.00000 0.00063 0.00063 5.35709 R6 2.63523 0.00011 0.00000 -0.00010 -0.00010 2.63513 R7 2.08296 -0.00001 0.00000 -0.00002 -0.00002 2.08294 R8 4.10021 -0.00003 0.00000 0.00172 0.00172 4.10194 R9 4.58087 -0.00004 0.00000 0.00133 0.00134 4.58221 R10 5.34316 -0.00001 0.00000 0.00131 0.00131 5.34447 R11 2.63832 0.00041 0.00000 0.00133 0.00133 2.63966 R12 2.07764 0.00006 0.00000 0.00014 0.00014 2.07779 R13 4.97870 0.00003 0.00000 0.00086 0.00086 4.97955 R14 4.99759 -0.00002 0.00000 0.00058 0.00058 4.99818 R15 2.63523 0.00010 0.00000 -0.00012 -0.00012 2.63511 R16 2.07765 0.00006 0.00000 0.00013 0.00013 2.07778 R17 4.97899 0.00003 0.00000 0.00082 0.00082 4.97980 R18 4.99688 -0.00002 0.00000 0.00074 0.00074 4.99762 R19 2.81499 0.00011 0.00000 0.00029 0.00029 2.81527 R20 2.08298 -0.00001 0.00000 -0.00004 -0.00004 2.08294 R21 4.10071 -0.00002 0.00000 0.00167 0.00167 4.10238 R22 4.58041 -0.00004 0.00000 0.00143 0.00143 4.58184 R23 5.34384 -0.00001 0.00000 0.00122 0.00122 5.34507 R24 2.12405 0.00001 0.00000 0.00004 0.00004 2.12409 R25 2.12782 0.00008 0.00000 0.00024 0.00024 2.12806 R26 5.35689 -0.00001 0.00000 0.00051 0.00051 5.35740 R27 4.83560 0.00002 0.00000 0.00155 0.00155 4.83715 R28 4.56554 0.00000 0.00000 0.00053 0.00053 4.56607 R29 5.08607 -0.00001 0.00000 0.00091 0.00091 5.08698 R30 5.21172 0.00000 0.00000 0.00091 0.00091 5.21263 R31 4.83618 0.00001 0.00000 0.00144 0.00144 4.83762 R32 4.56616 0.00000 0.00000 0.00040 0.00040 4.56656 R33 5.08724 -0.00001 0.00000 0.00079 0.00079 5.08804 R34 5.21201 0.00000 0.00000 0.00077 0.00077 5.21279 R35 2.66488 0.00019 0.00000 -0.00016 -0.00016 2.66473 R36 2.06475 0.00002 0.00000 -0.00001 -0.00001 2.06474 R37 2.81239 -0.00003 0.00000 -0.00009 -0.00009 2.81229 R38 2.06476 0.00003 0.00000 0.00000 0.00000 2.06476 R39 2.81240 -0.00002 0.00000 -0.00008 -0.00008 2.81233 R40 2.30650 -0.00001 0.00000 -0.00006 -0.00006 2.30644 R41 2.66385 0.00002 0.00000 -0.00007 -0.00007 2.66378 R42 2.30652 -0.00002 0.00000 -0.00007 -0.00007 2.30645 R43 2.66380 0.00002 0.00000 -0.00007 -0.00007 2.66374 A1 1.98102 0.00001 0.00000 0.00019 0.00019 1.98121 A2 1.87335 -0.00001 0.00000 -0.00016 -0.00016 1.87319 A3 1.92383 0.00000 0.00000 0.00007 0.00007 1.92390 A4 1.90519 0.00002 0.00000 0.00017 0.00017 1.90536 A5 1.91978 -0.00002 0.00000 0.00017 0.00017 1.91995 A6 1.55117 -0.00001 0.00000 -0.00008 -0.00008 1.55108 A7 1.85581 -0.00001 0.00000 -0.00049 -0.00049 1.85532 A8 2.71570 -0.00001 0.00000 0.00022 0.00022 2.71591 A9 1.42140 0.00001 0.00000 0.00002 0.00002 1.42143 A10 2.08894 0.00001 0.00000 0.00004 0.00004 2.08898 A11 2.02258 -0.00001 0.00000 -0.00019 -0.00019 2.02239 A12 2.20336 -0.00001 0.00000 -0.00062 -0.00062 2.20275 A13 1.38694 -0.00002 0.00000 -0.00032 -0.00032 1.38662 A14 2.10227 0.00001 0.00000 0.00045 0.00045 2.10272 A15 2.15605 -0.00001 0.00000 -0.00041 -0.00041 2.15564 A16 1.41599 0.00003 0.00000 0.00027 0.00027 1.41626 A17 1.49060 0.00002 0.00000 -0.00013 -0.00013 1.49047 A18 0.87214 0.00001 0.00000 -0.00023 -0.00023 0.87191 A19 2.06135 -0.00002 0.00000 0.00011 0.00011 2.06146 A20 2.10708 0.00002 0.00000 0.00027 0.00027 2.10735 A21 2.10185 0.00000 0.00000 -0.00025 -0.00025 2.10160 A22 1.57352 -0.00002 0.00000 -0.00016 -0.00016 1.57335 A23 1.81881 -0.00002 0.00000 -0.00023 -0.00023 1.81858 A24 2.01861 0.00004 0.00000 0.00061 0.00061 2.01921 A25 1.60205 0.00004 0.00000 0.00067 0.00067 1.60272 A26 2.06133 -0.00002 0.00000 0.00012 0.00012 2.06145 A27 2.10185 0.00000 0.00000 -0.00025 -0.00025 2.10159 A28 1.57341 -0.00002 0.00000 -0.00014 -0.00014 1.57327 A29 1.81876 -0.00002 0.00000 -0.00022 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0.00000 -0.00011 -0.00011 -0.47835 D181 1.32143 -0.00002 0.00000 -0.00001 -0.00001 1.32142 D182 -2.32463 -0.00004 0.00000 0.00012 0.00012 -2.32451 D183 -0.47193 -0.00002 0.00000 -0.00004 -0.00004 -0.47198 D184 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D185 0.47237 0.00002 0.00000 -0.00013 -0.00013 0.47224 D186 -0.00590 -0.00001 0.00000 -0.00024 -0.00024 -0.00613 D187 1.79376 0.00000 0.00000 -0.00013 -0.00013 1.79363 D188 -1.85229 -0.00002 0.00000 -0.00001 -0.00001 -1.85230 D189 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00003 D190 0.47191 0.00002 0.00000 0.00003 0.00003 0.47194 D191 0.94426 0.00004 0.00000 -0.00009 -0.00009 0.94418 D192 0.46600 0.00000 0.00000 -0.00019 -0.00019 0.46581 D193 2.26566 0.00002 0.00000 -0.00008 -0.00008 2.26557 D194 -1.38040 0.00000 0.00000 0.00004 0.00004 -1.38035 D195 -0.46596 -0.00001 0.00000 0.00013 0.00013 -0.46583 D196 0.00599 0.00001 0.00000 0.00016 0.00016 0.00614 D197 0.47834 0.00004 0.00000 0.00004 0.00004 0.47838 D198 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D199 1.79973 0.00002 0.00000 0.00005 0.00005 1.79978 D200 -1.84632 0.00000 0.00000 0.00017 0.00017 -1.84615 D201 -2.26494 -0.00003 0.00000 -0.00005 -0.00005 -2.26500 D202 -1.79299 -0.00001 0.00000 -0.00003 -0.00003 -1.79302 D203 -1.32064 0.00001 0.00000 -0.00014 -0.00014 -1.32078 D204 -1.79891 -0.00002 0.00000 -0.00025 -0.00025 -1.79916 D205 0.00075 0.00000 0.00000 -0.00014 -0.00014 0.00061 D206 2.63788 -0.00002 0.00000 -0.00002 -0.00002 2.63787 D207 1.38045 0.00000 0.00000 -0.00005 -0.00005 1.38040 D208 1.85240 0.00002 0.00000 -0.00003 -0.00003 1.85237 D209 2.32476 0.00004 0.00000 -0.00014 -0.00014 2.32461 D210 1.84649 0.00000 0.00000 -0.00025 -0.00025 1.84624 D211 -2.63704 0.00002 0.00000 -0.00014 -0.00014 -2.63718 D212 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D213 0.27458 0.00002 0.00000 0.00006 0.00006 0.27464 D214 -1.31781 0.00001 0.00000 -0.00039 -0.00039 -1.31820 D215 1.82563 0.00002 0.00000 0.00032 0.00032 1.82595 D216 -0.02690 0.00000 0.00000 -0.00003 -0.00003 -0.02693 D217 -1.61929 -0.00001 0.00000 -0.00048 -0.00048 -1.61977 D218 1.52415 0.00000 0.00000 0.00023 0.00023 1.52438 D219 0.79551 0.00001 0.00000 -0.00016 -0.00016 0.79535 D220 -0.79688 0.00000 0.00000 -0.00061 -0.00061 -0.79749 D221 2.34656 0.00002 0.00000 0.00010 0.00010 2.34666 D222 -1.56057 -0.00001 0.00000 -0.00008 -0.00008 -1.56065 D223 3.13023 -0.00002 0.00000 -0.00053 -0.00053 3.12969 D224 -0.00951 -0.00001 0.00000 0.00017 0.00017 -0.00934 D225 2.05099 0.00001 0.00000 -0.00002 -0.00002 2.05097 D226 0.45860 0.00000 0.00000 -0.00047 -0.00047 0.45813 D227 -2.68114 0.00002 0.00000 0.00024 0.00024 -2.68091 D228 0.02680 0.00000 0.00000 0.00008 0.00008 0.02689 D229 1.61894 0.00002 0.00000 0.00050 0.00050 1.61945 D230 -1.52443 0.00000 0.00000 -0.00017 -0.00017 -1.52460 D231 -0.27466 -0.00002 0.00000 -0.00002 -0.00002 -0.27468 D232 1.31748 -0.00001 0.00000 0.00041 0.00041 1.31788 D233 -1.82589 -0.00002 0.00000 -0.00027 -0.00027 -1.82616 D234 -0.79570 -0.00001 0.00000 0.00023 0.00022 -0.79547 D235 0.79644 0.00000 0.00000 0.00065 0.00065 0.79709 D236 -2.34693 -0.00002 0.00000 -0.00003 -0.00003 -2.34696 D237 1.56059 0.00001 0.00000 0.00011 0.00011 1.56069 D238 -3.13046 0.00002 0.00000 0.00053 0.00053 -3.12993 D239 0.00935 0.00001 0.00000 -0.00015 -0.00015 0.00921 D240 -2.05157 -0.00001 0.00000 0.00015 0.00015 -2.05142 D241 -0.45943 0.00000 0.00000 0.00057 0.00057 -0.45886 D242 2.68038 -0.00001 0.00000 -0.00011 -0.00011 2.68028 D243 -0.15542 0.00000 0.00000 0.00009 0.00009 -0.15533 D244 0.94311 0.00001 0.00000 -0.00002 -0.00002 0.94310 D245 -1.08317 0.00000 0.00000 -0.00016 -0.00016 -1.08332 D246 0.01536 0.00001 0.00000 -0.00026 -0.00026 0.01510 D247 2.05989 0.00002 0.00000 0.00040 0.00040 2.06029 D248 -3.12477 0.00003 0.00000 0.00029 0.00029 -3.12447 D249 0.15552 0.00000 0.00000 -0.00010 -0.00010 0.15543 D250 -0.94310 -0.00001 0.00000 0.00001 0.00001 -0.94309 D251 1.08332 0.00000 0.00000 0.00014 0.00014 1.08347 D252 -0.01530 -0.00001 0.00000 0.00025 0.00025 -0.01505 D253 -2.05968 -0.00002 0.00000 -0.00039 -0.00039 -2.06006 D254 3.12488 -0.00003 0.00000 -0.00028 -0.00028 3.12461 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001132 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-6.030859D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4896 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5219 -DE/DX = 0.0003 ! ! R3 R(1,8) 1.126 -DE/DX = 0.0001 ! ! R4 R(1,9) 1.124 -DE/DX = 0.0 ! ! R5 R(1,16) 2.8345 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3945 -DE/DX = 0.0001 ! ! R7 R(2,7) 1.1023 -DE/DX = 0.0 ! ! R8 R(2,16) 2.1697 -DE/DX = 0.0 ! ! R9 R(2,18) 2.4241 -DE/DX = 0.0 ! ! R10 R(2,20) 2.8275 -DE/DX = 0.0 ! ! R11 R(3,4) 1.3961 -DE/DX = 0.0004 ! ! R12 R(3,14) 1.0994 -DE/DX = 0.0001 ! ! R13 R(3,16) 2.6346 -DE/DX = 0.0 ! ! R14 R(3,18) 2.6446 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3945 -DE/DX = 0.0001 ! ! R16 R(4,10) 1.0994 -DE/DX = 0.0001 ! ! R17 R(4,15) 2.6348 -DE/DX = 0.0 ! ! R18 R(4,17) 2.6442 -DE/DX = 0.0 ! ! R19 R(5,6) 1.4896 -DE/DX = 0.0001 ! ! R20 R(5,11) 1.1023 -DE/DX = 0.0 ! ! R21 R(5,15) 2.17 -DE/DX = 0.0 ! ! R22 R(5,17) 2.4238 -DE/DX = 0.0 ! ! R23 R(5,19) 2.8278 -DE/DX = 0.0 ! ! R24 R(6,12) 1.124 -DE/DX = 0.0 ! ! R25 R(6,13) 1.126 -DE/DX = 0.0001 ! ! R26 R(6,15) 2.8347 -DE/DX = 0.0 ! ! R27 R(7,16) 2.5589 -DE/DX = 0.0 ! ! R28 R(9,20) 2.416 -DE/DX = 0.0 ! ! R29 R(9,21) 2.6914 -DE/DX = 0.0 ! ! R30 R(9,23) 2.7579 -DE/DX = 0.0 ! ! R31 R(11,15) 2.5592 -DE/DX = 0.0 ! ! R32 R(12,19) 2.4163 -DE/DX = 0.0 ! ! R33 R(12,22) 2.6921 -DE/DX = 0.0 ! ! R34 R(12,23) 2.7581 -DE/DX = 0.0 ! ! R35 R(15,16) 1.4102 -DE/DX = 0.0002 ! ! R36 R(15,17) 1.0926 -DE/DX = 0.0 ! ! R37 R(15,19) 1.4883 -DE/DX = 0.0 ! ! R38 R(16,18) 1.0926 -DE/DX = 0.0 ! ! R39 R(16,20) 1.4883 -DE/DX = 0.0 ! ! R40 R(19,22) 1.2205 -DE/DX = 0.0 ! ! R41 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R42 R(20,21) 1.2206 -DE/DX = 0.0 ! ! R43 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5038 -DE/DX = 0.0 ! ! A2 A(2,1,8) 107.3352 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.2275 -DE/DX = 0.0 ! ! A4 A(6,1,8) 109.1595 -DE/DX = 0.0 ! ! A5 A(6,1,9) 109.9953 -DE/DX = 0.0 ! ! A6 A(6,1,16) 88.8753 -DE/DX = 0.0 ! ! A7 A(8,1,9) 106.3301 -DE/DX = 0.0 ! ! A8 A(8,1,16) 155.5979 -DE/DX = 0.0 ! ! A9 A(9,1,16) 81.4405 -DE/DX = 0.0 ! ! A10 A(1,2,3) 119.6877 -DE/DX = 0.0 ! ! A11 A(1,2,7) 115.8851 -DE/DX = 0.0 ! ! A12 A(1,2,18) 126.2435 -DE/DX = 0.0 ! ! A13 A(1,2,20) 79.4659 -DE/DX = 0.0 ! ! A14 A(3,2,7) 120.4514 -DE/DX = 0.0 ! ! A15 A(3,2,20) 123.5326 -DE/DX = 0.0 ! ! A16 A(7,2,18) 81.1303 -DE/DX = 0.0 ! ! A17 A(7,2,20) 85.4049 -DE/DX = 0.0 ! ! A18 A(18,2,20) 49.9699 -DE/DX = 0.0 ! ! A19 A(2,3,4) 118.1064 -DE/DX = 0.0 ! ! A20 A(2,3,14) 120.7269 -DE/DX = 0.0 ! ! A21 A(4,3,14) 120.4271 -DE/DX = 0.0 ! ! A22 A(4,3,16) 90.1558 -DE/DX = 0.0 ! ! A23 A(4,3,18) 104.2101 -DE/DX = 0.0 ! ! A24 A(14,3,16) 115.6576 -DE/DX = 0.0 ! ! A25 A(14,3,18) 91.7908 -DE/DX = 0.0 ! ! A26 A(3,4,5) 118.1053 -DE/DX = 0.0 ! ! A27 A(3,4,10) 120.427 -DE/DX = 0.0 ! ! A28 A(3,4,15) 90.1499 -DE/DX = 0.0 ! ! A29 A(3,4,17) 104.2071 -DE/DX = 0.0 ! ! A30 A(5,4,10) 120.7279 -DE/DX = 0.0 ! ! A31 A(10,4,15) 115.6573 -DE/DX = 0.0 ! ! A32 A(10,4,17) 91.7897 -DE/DX = 0.0 ! ! A33 A(4,5,6) 119.6874 -DE/DX = 0.0 ! ! A34 A(4,5,11) 120.4542 -DE/DX = 0.0 ! ! A35 A(4,5,19) 123.5241 -DE/DX = 0.0 ! ! A36 A(6,5,11) 115.8826 -DE/DX = 0.0 ! ! A37 A(6,5,17) 126.2468 -DE/DX = 0.0 ! ! A38 A(6,5,19) 79.4708 -DE/DX = 0.0 ! ! A39 A(11,5,17) 81.1363 -DE/DX = 0.0 ! ! A40 A(11,5,19) 85.4076 -DE/DX = 0.0 ! ! A41 A(17,5,19) 49.9687 -DE/DX = 0.0 ! ! A42 A(1,6,5) 113.5029 -DE/DX = 0.0 ! ! A43 A(1,6,12) 109.9998 -DE/DX = 0.0 ! ! A44 A(1,6,13) 109.1571 -DE/DX = 0.0 ! ! A45 A(1,6,15) 88.8664 -DE/DX = 0.0 ! ! A46 A(5,6,12) 110.2138 -DE/DX = 0.0 ! ! A47 A(5,6,13) 107.3472 -DE/DX = 0.0 ! ! A48 A(12,6,13) 106.3309 -DE/DX = 0.0 ! ! A49 A(12,6,15) 81.4318 -DE/DX = 0.0 ! ! A50 A(13,6,15) 155.6135 -DE/DX = 0.0 ! ! A51 A(1,9,20) 106.8385 -DE/DX = 0.0 ! ! A52 A(1,9,21) 125.791 -DE/DX = 0.0 ! ! A53 A(1,9,23) 112.0728 -DE/DX = 0.0 ! ! A54 A(21,9,23) 48.3876 -DE/DX = 0.0 ! ! A55 A(6,12,19) 106.8469 -DE/DX = 0.0 ! ! A56 A(6,12,22) 125.8015 -DE/DX = 0.0 ! ! A57 A(6,12,23) 112.0718 -DE/DX = 0.0 ! ! A58 A(22,12,23) 48.3798 -DE/DX = 0.0 ! ! A59 A(4,15,6) 54.1123 -DE/DX = 0.0 ! ! A60 A(4,15,11) 49.4142 -DE/DX = 0.0 ! ! A61 A(4,15,16) 89.8439 -DE/DX = 0.0 ! ! A62 A(4,15,19) 130.9536 -DE/DX = 0.0 ! ! A63 A(5,15,16) 107.424 -DE/DX = 0.0 ! ! A64 A(6,15,11) 47.9516 -DE/DX = 0.0 ! ! A65 A(6,15,16) 91.1247 -DE/DX = 0.0 ! ! A66 A(6,15,17) 120.3939 -DE/DX = 0.0 ! ! A67 A(6,15,19) 79.2451 -DE/DX = 0.0 ! ! A68 A(11,15,16) 132.7003 -DE/DX = 0.0 ! ! A69 A(11,15,17) 74.6902 -DE/DX = 0.0 ! ! A70 A(11,15,19) 89.6101 -DE/DX = 0.0 ! ! A71 A(16,15,17) 125.9926 -DE/DX = 0.0 ! ! A72 A(16,15,19) 106.9832 -DE/DX = 0.0 ! ! A73 A(17,15,19) 120.3983 -DE/DX = 0.0 ! ! A74 A(1,16,3) 54.1164 -DE/DX = 0.0 ! ! A75 A(1,16,7) 47.9567 -DE/DX = 0.0 ! ! A76 A(1,16,15) 91.1337 -DE/DX = 0.0 ! ! A77 A(1,16,18) 120.4235 -DE/DX = 0.0 ! ! A78 A(1,16,20) 79.2352 -DE/DX = 0.0 ! ! A79 A(2,16,15) 107.4339 -DE/DX = 0.0 ! ! A80 A(3,16,7) 49.4177 -DE/DX = 0.0 ! ! A81 A(3,16,15) 89.8505 -DE/DX = 0.0 ! ! A82 A(3,16,20) 130.948 -DE/DX = 0.0 ! ! A83 A(7,16,15) 132.7134 -DE/DX = 0.0 ! ! A84 A(7,16,18) 74.7109 -DE/DX = 0.0 ! ! A85 A(7,16,20) 89.6044 -DE/DX = 0.0 ! ! A86 A(15,16,18) 125.9854 -DE/DX = 0.0 ! ! A87 A(15,16,20) 106.9826 -DE/DX = 0.0 ! ! A88 A(18,16,20) 120.3887 -DE/DX = 0.0 ! ! A89 A(5,19,12) 47.7085 -DE/DX = 0.0 ! ! A90 A(5,19,22) 105.5845 -DE/DX = 0.0 ! ! A91 A(5,19,23) 118.099 -DE/DX = 0.0 ! ! A92 A(12,19,15) 92.3613 -DE/DX = 0.0 ! ! A93 A(15,19,22) 134.8373 -DE/DX = 0.0 ! ! A94 A(15,19,23) 109.0559 -DE/DX = 0.0 ! ! A95 A(22,19,23) 116.1067 -DE/DX = 0.0 ! ! A96 A(2,20,9) 47.7192 -DE/DX = 0.0 ! ! A97 A(2,20,21) 105.5694 -DE/DX = 0.0 ! ! A98 A(2,20,23) 118.1121 -DE/DX = 0.0 ! ! A99 A(9,20,16) 92.3717 -DE/DX = 0.0 ! ! A100 A(16,20,21) 134.833 -DE/DX = 0.0 ! ! A101 A(16,20,23) 109.0566 -DE/DX = 0.0 ! ! A102 A(21,20,23) 116.1103 -DE/DX = 0.0 ! ! A103 A(9,23,12) 49.0739 -DE/DX = 0.0 ! ! A104 A(9,23,19) 100.8722 -DE/DX = 0.0 ! ! A105 A(12,23,20) 100.8619 -DE/DX = 0.0 ! ! A106 A(19,23,20) 107.9139 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.9338 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 169.385 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 71.1509 -DE/DX = 0.0 ! ! D4 D(6,1,2,20) 89.8019 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 87.7746 -DE/DX = 0.0 ! ! D6 D(8,1,2,7) -69.9066 -DE/DX = 0.0 ! ! D7 D(8,1,2,18) -168.1407 -DE/DX = 0.0 ! ! D8 D(8,1,2,20) -149.4896 -DE/DX = 0.0 ! ! D9 D(9,1,2,3) -156.826 -DE/DX = 0.0 ! ! D10 D(9,1,2,7) 45.4928 -DE/DX = 0.0 ! ! D11 D(9,1,2,18) -52.7414 -DE/DX = 0.0 ! ! D12 D(9,1,2,20) -34.0903 -DE/DX = 0.0 ! ! D13 D(2,1,6,5) -0.0041 -DE/DX = 0.0 ! ! D14 D(2,1,6,12) -124.0075 -DE/DX = 0.0 ! ! D15 D(2,1,6,13) 119.6834 -DE/DX = 0.0 ! ! D16 D(2,1,6,15) -43.5501 -DE/DX = 0.0 ! ! D17 D(8,1,6,5) -119.6786 -DE/DX = 0.0 ! ! D18 D(8,1,6,12) 116.3179 -DE/DX = 0.0 ! ! D19 D(8,1,6,13) 0.0089 -DE/DX = 0.0 ! ! D20 D(8,1,6,15) -163.2247 -DE/DX = 0.0 ! ! D21 D(9,1,6,5) 124.0144 -DE/DX = 0.0 ! ! D22 D(9,1,6,12) 0.011 -DE/DX = 0.0 ! ! D23 D(9,1,6,13) -116.298 -DE/DX = 0.0 ! ! D24 D(9,1,6,15) 80.4684 -DE/DX = 0.0 ! ! D25 D(16,1,6,5) 43.5441 -DE/DX = 0.0 ! ! D26 D(16,1,6,12) -80.4594 -DE/DX = 0.0 ! ! D27 D(16,1,6,13) 163.2316 -DE/DX = 0.0 ! ! D28 D(16,1,6,15) -0.002 -DE/DX = 0.0 ! ! D29 D(2,1,9,20) 42.361 -DE/DX = 0.0 ! ! D30 D(2,1,9,21) 20.7634 -DE/DX = 0.0 ! ! D31 D(2,1,9,23) 74.5296 -DE/DX = 0.0 ! ! D32 D(6,1,9,20) -83.5385 -DE/DX = 0.0 ! ! D33 D(6,1,9,21) -105.1361 -DE/DX = 0.0 ! ! D34 D(6,1,9,23) -51.3698 -DE/DX = 0.0 ! ! D35 D(8,1,9,20) 158.3917 -DE/DX = 0.0 ! ! D36 D(8,1,9,21) 136.7941 -DE/DX = 0.0 ! ! D37 D(8,1,9,23) -169.4396 -DE/DX = 0.0 ! ! D38 D(16,1,9,20) 2.1091 -DE/DX = 0.0 ! ! D39 D(16,1,9,21) -19.4885 -DE/DX = 0.0 ! ! D40 D(16,1,9,23) 34.2777 -DE/DX = 0.0 ! ! D41 D(6,1,16,3) -88.9912 -DE/DX = 0.0 ! ! D42 D(6,1,16,7) -153.5998 -DE/DX = 0.0 ! ! D43 D(6,1,16,15) 0.0039 -DE/DX = 0.0 ! ! D44 D(6,1,16,18) -133.8767 -DE/DX = 0.0 ! ! D45 D(6,1,16,20) 107.0781 -DE/DX = 0.0 ! ! D46 D(8,1,16,3) 49.7105 -DE/DX = 0.0 ! ! D47 D(8,1,16,7) -14.8981 -DE/DX = 0.0 ! ! D48 D(8,1,16,15) 138.7056 -DE/DX = 0.0 ! ! D49 D(8,1,16,18) 4.825 -DE/DX = 0.0 ! ! D50 D(8,1,16,20) -114.2202 -DE/DX = 0.0 ! ! D51 D(9,1,16,3) 160.594 -DE/DX = 0.0 ! ! D52 D(9,1,16,7) 95.9853 -DE/DX = 0.0 ! ! D53 D(9,1,16,15) -110.4109 -DE/DX = 0.0 ! ! D54 D(9,1,16,18) 115.7084 -DE/DX = 0.0 ! ! D55 D(9,1,16,20) -3.3368 -DE/DX = 0.0 ! ! D56 D(1,2,3,4) 34.4203 -DE/DX = 0.0 ! ! D57 D(1,2,3,14) -155.3903 -DE/DX = 0.0 ! ! D58 D(7,2,3,4) -168.9285 -DE/DX = 0.0 ! ! D59 D(7,2,3,14) 1.2608 -DE/DX = 0.0 ! ! D60 D(20,2,3,4) -62.7806 -DE/DX = 0.0 ! ! D61 D(20,2,3,14) 107.4087 -DE/DX = 0.0 ! ! D62 D(1,2,20,9) 19.3121 -DE/DX = 0.0 ! ! D63 D(1,2,20,21) 93.4642 -DE/DX = 0.0 ! ! D64 D(1,2,20,23) -38.3581 -DE/DX = 0.0 ! ! D65 D(3,2,20,9) 138.0699 -DE/DX = 0.0 ! ! D66 D(3,2,20,21) -147.778 -DE/DX = 0.0 ! ! D67 D(3,2,20,23) 80.3998 -DE/DX = 0.0 ! ! D68 D(7,2,20,9) -98.1027 -DE/DX = 0.0 ! ! D69 D(7,2,20,21) -23.9506 -DE/DX = 0.0 ! ! D70 D(7,2,20,23) -155.7729 -DE/DX = 0.0 ! ! D71 D(18,2,20,9) 179.6272 -DE/DX = 0.0 ! ! D72 D(18,2,20,21) -106.2207 -DE/DX = 0.0 ! ! D73 D(18,2,20,23) 121.9571 -DE/DX = 0.0 ! ! D74 D(2,3,4,5) -0.0011 -DE/DX = 0.0 ! ! D75 D(2,3,4,10) 170.2175 -DE/DX = 0.0 ! ! D76 D(2,3,4,15) 49.9735 -DE/DX = 0.0 ! ! D77 D(2,3,4,17) 69.4947 -DE/DX = 0.0 ! ! D78 D(14,3,4,5) -170.2211 -DE/DX = 0.0 ! ! D79 D(14,3,4,10) -0.0025 -DE/DX = 0.0 ! ! D80 D(14,3,4,15) -120.2464 -DE/DX = 0.0 ! ! D81 D(14,3,4,17) -100.7252 -DE/DX = 0.0 ! ! D82 D(16,3,4,5) -49.9726 -DE/DX = 0.0 ! ! D83 D(16,3,4,10) 120.246 -DE/DX = 0.0 ! ! D84 D(16,3,4,15) 0.002 -DE/DX = 0.0 ! ! D85 D(16,3,4,17) 19.5232 -DE/DX = 0.0 ! ! D86 D(18,3,4,5) -69.4949 -DE/DX = 0.0 ! ! D87 D(18,3,4,10) 100.7237 -DE/DX = 0.0 ! ! D88 D(18,3,4,15) -19.5203 -DE/DX = 0.0 ! ! D89 D(18,3,4,17) 0.0009 -DE/DX = 0.0 ! ! D90 D(4,3,16,1) 91.5038 -DE/DX = 0.0 ! ! D91 D(4,3,16,7) 153.5561 -DE/DX = 0.0 ! ! D92 D(4,3,16,15) -0.0037 -DE/DX = 0.0 ! ! D93 D(4,3,16,20) 112.6054 -DE/DX = 0.0 ! ! D94 D(14,3,16,1) -144.2224 -DE/DX = 0.0 ! ! D95 D(14,3,16,7) -82.1701 -DE/DX = 0.0 ! ! D96 D(14,3,16,15) 124.2701 -DE/DX = 0.0 ! ! D97 D(14,3,16,20) -123.1208 -DE/DX = 0.0 ! ! D98 D(16,3,18,2) 59.1386 -DE/DX = 0.0 ! ! D99 D(3,4,5,6) -34.4209 -DE/DX = 0.0 ! ! D100 D(3,4,5,11) 168.9284 -DE/DX = 0.0 ! ! D101 D(3,4,5,19) 62.781 -DE/DX = 0.0 ! ! D102 D(10,4,5,6) 155.3912 -DE/DX = 0.0 ! ! D103 D(10,4,5,11) -1.2595 -DE/DX = 0.0 ! ! D104 D(10,4,5,19) -107.4069 -DE/DX = 0.0 ! ! D105 D(3,4,15,6) -91.505 -DE/DX = 0.0 ! ! D106 D(3,4,15,11) -153.554 -DE/DX = 0.0 ! ! D107 D(3,4,15,16) -0.0037 -DE/DX = 0.0 ! ! D108 D(3,4,15,19) -112.6095 -DE/DX = 0.0 ! ! D109 D(10,4,15,6) 144.2248 -DE/DX = 0.0 ! ! D110 D(10,4,15,11) 82.1758 -DE/DX = 0.0 ! ! D111 D(10,4,15,16) -124.2739 -DE/DX = 0.0 ! ! D112 D(10,4,15,19) 123.1203 -DE/DX = 0.0 ! ! D113 D(4,5,6,1) 32.9401 -DE/DX = 0.0 ! ! D114 D(4,5,6,12) 156.8272 -DE/DX = 0.0 ! ! D115 D(4,5,6,13) -87.773 -DE/DX = 0.0 ! ! D116 D(11,5,6,1) -169.378 -DE/DX = 0.0 ! ! D117 D(11,5,6,12) -45.4909 -DE/DX = 0.0 ! ! D118 D(11,5,6,13) 69.9089 -DE/DX = 0.0 ! ! D119 D(17,5,6,1) -71.1357 -DE/DX = 0.0 ! ! D120 D(17,5,6,12) 52.7514 -DE/DX = 0.0 ! ! D121 D(17,5,6,13) 168.1512 -DE/DX = 0.0 ! ! D122 D(19,5,6,1) -89.7885 -DE/DX = 0.0 ! ! D123 D(19,5,6,12) 34.0986 -DE/DX = 0.0 ! ! D124 D(19,5,6,13) 149.4984 -DE/DX = 0.0 ! ! D125 D(15,5,17,4) 110.5377 -DE/DX = 0.0 ! ! D126 D(4,5,19,12) -138.0784 -DE/DX = 0.0 ! ! D127 D(4,5,19,22) 147.7655 -DE/DX = 0.0 ! ! D128 D(4,5,19,23) -80.4139 -DE/DX = 0.0 ! ! D129 D(6,5,19,12) -19.319 -DE/DX = 0.0 ! ! D130 D(6,5,19,22) -93.475 -DE/DX = 0.0 ! ! D131 D(6,5,19,23) 38.3455 -DE/DX = 0.0 ! ! D132 D(11,5,19,12) 98.0916 -DE/DX = 0.0 ! ! D133 D(11,5,19,22) 23.9356 -DE/DX = 0.0 ! ! D134 D(11,5,19,23) 155.7561 -DE/DX = 0.0 ! ! D135 D(17,5,19,12) -179.6328 -DE/DX = 0.0 ! ! D136 D(17,5,19,22) 106.2111 -DE/DX = 0.0 ! ! D137 D(17,5,19,23) -121.9683 -DE/DX = 0.0 ! ! D138 D(1,6,12,19) 83.5169 -DE/DX = 0.0 ! ! D139 D(1,6,12,22) 105.1032 -DE/DX = 0.0 ! ! D140 D(1,6,12,23) 51.3475 -DE/DX = 0.0 ! ! D141 D(5,6,12,19) -42.3749 -DE/DX = 0.0 ! ! D142 D(5,6,12,22) -20.7886 -DE/DX = 0.0 ! ! D143 D(5,6,12,23) -74.5443 -DE/DX = 0.0 ! ! D144 D(13,6,12,19) -158.4134 -DE/DX = 0.0 ! ! D145 D(13,6,12,22) -136.827 -DE/DX = 0.0 ! ! D146 D(13,6,12,23) 169.4172 -DE/DX = 0.0 ! ! D147 D(15,6,12,19) -2.117 -DE/DX = 0.0 ! ! D148 D(15,6,12,22) 19.4694 -DE/DX = 0.0 ! ! D149 D(15,6,12,23) -34.2864 -DE/DX = 0.0 ! ! D150 D(1,6,15,4) 88.9973 -DE/DX = 0.0 ! ! D151 D(1,6,15,11) 153.6055 -DE/DX = 0.0 ! ! D152 D(1,6,15,16) 0.0039 -DE/DX = 0.0 ! ! D153 D(1,6,15,17) 133.869 -DE/DX = 0.0 ! ! D154 D(1,6,15,19) -107.0722 -DE/DX = 0.0 ! ! D155 D(12,6,15,4) -160.581 -DE/DX = 0.0 ! ! D156 D(12,6,15,11) -95.9728 -DE/DX = 0.0 ! ! D157 D(12,6,15,16) 110.4256 -DE/DX = 0.0 ! ! D158 D(12,6,15,17) -115.7093 -DE/DX = 0.0 ! ! D159 D(12,6,15,19) 3.3495 -DE/DX = 0.0 ! ! D160 D(13,6,15,4) -49.7051 -DE/DX = 0.0 ! ! D161 D(13,6,15,11) 14.9031 -DE/DX = 0.0 ! ! D162 D(13,6,15,16) -138.6984 -DE/DX = 0.0 ! ! D163 D(13,6,15,17) -4.8333 -DE/DX = 0.0 ! ! D164 D(13,6,15,19) 114.2255 -DE/DX = 0.0 ! ! D165 D(1,9,20,2) -26.757 -DE/DX = 0.0 ! ! D166 D(1,9,20,16) -3.9779 -DE/DX = 0.0 ! ! D167 D(1,9,23,12) 53.7933 -DE/DX = 0.0 ! ! D168 D(1,9,23,19) 18.6234 -DE/DX = 0.0 ! ! D169 D(21,9,23,12) 172.7339 -DE/DX = 0.0 ! ! D170 D(21,9,23,19) 137.5641 -DE/DX = 0.0 ! ! D171 D(6,12,19,5) 26.7687 -DE/DX = 0.0 ! ! D172 D(6,12,19,15) 3.993 -DE/DX = 0.0 ! ! D173 D(6,12,23,9) -53.7834 -DE/DX = 0.0 ! ! D174 D(6,12,23,20) -18.6113 -DE/DX = 0.0 ! ! D175 D(22,12,23,9) -172.7391 -DE/DX = 0.0 ! ! D176 D(22,12,23,20) -137.567 -DE/DX = 0.0 ! ! D177 D(4,15,16,1) -54.1025 -DE/DX = 0.0 ! ! D178 D(4,15,16,2) -27.0618 -DE/DX = 0.0 ! ! D179 D(4,15,16,3) 0.002 -DE/DX = 0.0 ! ! D180 D(4,15,16,7) -27.4007 -DE/DX = 0.0 ! ! D181 D(4,15,16,18) 75.7122 -DE/DX = 0.0 ! ! D182 D(4,15,16,20) -133.1912 -DE/DX = 0.0 ! ! D183 D(5,15,16,1) -27.0396 -DE/DX = 0.0 ! ! D184 D(5,15,16,2) 0.0011 -DE/DX = 0.0 ! ! D185 D(5,15,16,3) 27.0649 -DE/DX = 0.0 ! ! D186 D(5,15,16,7) -0.3378 -DE/DX = 0.0 ! ! D187 D(5,15,16,18) 102.775 -DE/DX = 0.0 ! ! D188 D(5,15,16,20) -106.1283 -DE/DX = 0.0 ! ! D189 D(6,15,16,1) -0.0021 -DE/DX = 0.0 ! ! D190 D(6,15,16,2) 27.0386 -DE/DX = 0.0 ! ! D191 D(6,15,16,3) 54.1023 -DE/DX = 0.0 ! ! D192 D(6,15,16,7) 26.6997 -DE/DX = 0.0 ! ! D193 D(6,15,16,18) 129.8125 -DE/DX = 0.0 ! ! D194 D(6,15,16,20) -79.0908 -DE/DX = 0.0 ! ! D195 D(11,15,16,1) -26.6977 -DE/DX = 0.0 ! ! D196 D(11,15,16,2) 0.343 -DE/DX = 0.0 ! ! D197 D(11,15,16,3) 27.4068 -DE/DX = 0.0 ! ! D198 D(11,15,16,7) 0.0041 -DE/DX = 0.0 ! ! D199 D(11,15,16,18) 103.1169 -DE/DX = 0.0 ! ! D200 D(11,15,16,20) -105.7864 -DE/DX = 0.0 ! ! D201 D(17,15,16,1) -129.7716 -DE/DX = 0.0 ! ! D202 D(17,15,16,2) -102.7309 -DE/DX = 0.0 ! ! D203 D(17,15,16,3) -75.6672 -DE/DX = 0.0 ! ! D204 D(17,15,16,7) -103.0699 -DE/DX = 0.0 ! ! D205 D(17,15,16,18) 0.043 -DE/DX = 0.0 ! ! D206 D(17,15,16,20) 151.1396 -DE/DX = 0.0 ! ! D207 D(19,15,16,1) 79.0942 -DE/DX = 0.0 ! ! D208 D(19,15,16,2) 106.1349 -DE/DX = 0.0 ! ! D209 D(19,15,16,3) 133.1987 -DE/DX = 0.0 ! ! D210 D(19,15,16,7) 105.796 -DE/DX = 0.0 ! ! D211 D(19,15,16,18) -151.0912 -DE/DX = 0.0 ! ! D212 D(19,15,16,20) 0.0055 -DE/DX = 0.0 ! ! D213 D(4,15,19,12) 15.7322 -DE/DX = 0.0 ! ! D214 D(4,15,19,22) -75.505 -DE/DX = 0.0 ! ! D215 D(4,15,19,23) 104.6011 -DE/DX = 0.0 ! ! D216 D(6,15,19,12) -1.5413 -DE/DX = 0.0 ! ! D217 D(6,15,19,22) -92.7785 -DE/DX = 0.0 ! ! D218 D(6,15,19,23) 87.3276 -DE/DX = 0.0 ! ! D219 D(11,15,19,12) 45.5794 -DE/DX = 0.0 ! ! D220 D(11,15,19,22) -45.6578 -DE/DX = 0.0 ! ! D221 D(11,15,19,23) 134.4482 -DE/DX = 0.0 ! ! D222 D(16,15,19,12) -89.414 -DE/DX = 0.0 ! ! D223 D(16,15,19,22) 179.3488 -DE/DX = 0.0 ! ! D224 D(16,15,19,23) -0.5451 -DE/DX = 0.0 ! ! D225 D(17,15,19,12) 117.5128 -DE/DX = 0.0 ! ! D226 D(17,15,19,22) 26.2757 -DE/DX = 0.0 ! ! D227 D(17,15,19,23) -153.6183 -DE/DX = 0.0 ! ! D228 D(1,16,20,9) 1.5357 -DE/DX = 0.0 ! ! D229 D(1,16,20,21) 92.7586 -DE/DX = 0.0 ! ! D230 D(1,16,20,23) -87.3434 -DE/DX = 0.0 ! ! D231 D(3,16,20,9) -15.7369 -DE/DX = 0.0 ! ! D232 D(3,16,20,21) 75.4859 -DE/DX = 0.0 ! ! D233 D(3,16,20,23) -104.6161 -DE/DX = 0.0 ! ! D234 D(7,16,20,9) -45.59 -DE/DX = 0.0 ! ! D235 D(7,16,20,21) 45.6328 -DE/DX = 0.0 ! ! D236 D(7,16,20,23) -134.4691 -DE/DX = 0.0 ! ! D237 D(15,16,20,9) 89.415 -DE/DX = 0.0 ! ! D238 D(15,16,20,21) -179.3622 -DE/DX = 0.0 ! ! D239 D(15,16,20,23) 0.5359 -DE/DX = 0.0 ! ! D240 D(18,16,20,9) -117.5462 -DE/DX = 0.0 ! ! D241 D(18,16,20,21) -26.3234 -DE/DX = 0.0 ! ! D242 D(18,16,20,23) 153.5746 -DE/DX = 0.0 ! ! D243 D(5,19,23,9) -8.9047 -DE/DX = 0.0 ! ! D244 D(5,19,23,20) 54.0364 -DE/DX = 0.0 ! ! D245 D(15,19,23,9) -62.0609 -DE/DX = 0.0 ! ! D246 D(15,19,23,20) 0.8802 -DE/DX = 0.0 ! ! D247 D(22,19,23,9) 118.0228 -DE/DX = 0.0 ! ! D248 D(22,19,23,20) -179.036 -DE/DX = 0.0 ! ! D249 D(2,20,23,12) 8.9109 -DE/DX = 0.0 ! ! D250 D(2,20,23,19) -54.0357 -DE/DX = 0.0 ! ! D251 D(16,20,23,12) 62.0698 -DE/DX = 0.0 ! ! D252 D(16,20,23,19) -0.8768 -DE/DX = 0.0 ! ! D253 D(21,20,23,12) -118.0107 -DE/DX = 0.0 ! ! D254 D(21,20,23,19) 179.0426 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965053 0.761001 1.439239 2 6 0 1.368706 1.354914 0.134138 3 6 0 2.304909 0.697841 -0.663625 4 6 0 2.304866 -0.698300 -0.663488 5 6 0 1.368629 -1.355136 0.134430 6 6 0 0.965058 -0.760917 1.439429 7 1 0 1.209719 2.440642 0.029805 8 1 0 1.692318 1.130653 2.215330 9 1 0 -0.045939 1.145376 1.745029 10 1 0 2.911443 -1.255193 -1.391989 11 1 0 1.209515 -2.440883 0.030363 12 1 0 -0.045968 -1.145310 1.745115 13 1 0 1.692212 -1.130322 2.215732 14 1 0 2.911549 1.254554 -1.392206 15 6 0 -0.293478 -0.705155 -1.100011 16 6 0 -0.293298 0.705041 -1.100033 17 1 0 0.064139 -1.347323 -1.908430 18 1 0 0.063910 1.346985 -1.908820 19 6 0 -1.426271 -1.139702 -0.238131 20 6 0 -1.425909 1.139890 -0.238050 21 8 0 -1.885369 2.219083 0.099590 22 8 0 -1.886210 -2.218721 0.099379 23 8 0 -2.078453 0.000193 0.274120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489617 0.000000 3 C 2.494241 1.394505 0.000000 4 C 2.888965 2.393384 1.396141 0.000000 5 C 2.518618 2.710050 2.393371 1.394506 0.000000 6 C 1.521918 2.518622 2.888946 2.494247 1.489627 7 H 2.206255 1.102256 2.172013 3.396021 3.800543 8 H 1.125999 2.118107 2.975059 3.465239 3.257924 9 H 1.123991 2.154089 3.395347 3.837496 3.293568 10 H 3.983632 3.394371 2.170885 1.099445 2.172606 11 H 3.506673 3.800550 3.396041 2.172053 1.102267 12 H 2.179391 3.293580 3.837428 3.395233 2.153931 13 H 2.169978 3.257927 3.465295 2.975213 2.118269 14 H 3.471243 2.172593 1.099442 2.170883 3.394363 15 C 3.190816 2.920593 2.985037 2.634766 2.170004 16 C 2.834516 2.169740 2.634613 2.985028 2.920655 17 H 4.057532 3.629885 3.279220 2.644233 2.423846 18 H 3.516381 2.424094 2.644612 3.279623 3.630236 19 C 3.484921 3.764783 4.180827 3.781157 2.827840 20 C 2.945090 2.827479 3.780943 4.180745 3.764750 21 O 3.470673 3.367045 4.522732 5.162507 4.833710 22 O 4.336320 4.833897 5.162750 4.523137 3.367638 23 O 3.346530 3.706450 4.536512 4.536573 3.706589 6 7 8 9 10 6 C 0.000000 7 H 3.506690 0.000000 8 H 2.170015 2.593356 0.000000 9 H 2.179325 2.489254 1.800816 0.000000 10 H 3.471261 4.310053 4.493471 4.934543 0.000000 11 H 2.206244 4.881525 4.214623 4.168632 2.515055 12 H 1.124000 4.168703 2.902197 2.290685 4.312746 13 H 1.125992 4.214601 2.260975 2.901987 3.810219 14 H 3.983605 2.514984 3.810012 4.312876 2.509748 15 C 2.834745 3.664986 4.278442 3.402939 3.264859 16 C 3.190825 2.558887 3.887859 2.889543 3.768039 17 H 3.516204 4.406562 5.079048 4.424187 2.895226 18 H 4.057843 2.503443 4.439270 3.661055 3.891900 19 C 2.945530 4.454110 4.571606 3.325631 4.490043 20 C 3.484786 2.951311 3.967682 2.415978 5.087300 21 O 4.335955 3.103792 4.296613 2.691435 6.107766 22 O 3.471407 5.594576 5.338673 4.172758 5.115666 23 O 3.346670 4.102141 4.389186 2.757922 5.408417 11 12 13 14 15 11 H 0.000000 12 H 2.489001 0.000000 13 H 2.593531 1.800826 0.000000 14 H 4.310090 4.934474 4.493510 0.000000 15 C 2.559196 2.889592 3.888172 3.768028 0.000000 16 C 3.665116 3.402916 4.278446 3.264716 1.410196 17 H 2.503333 3.660782 4.439192 3.891528 1.092616 18 H 4.406901 4.424347 5.079403 2.895596 2.234541 19 C 2.951699 2.416306 3.968182 5.087341 1.488251 20 C 4.454149 3.325556 4.571388 4.489851 2.330144 21 O 5.594496 4.172563 5.338132 5.115290 3.538973 22 O 3.104454 2.692054 4.297519 6.107942 2.503241 23 O 4.102317 2.758079 4.389287 5.408344 2.360485 16 17 18 19 20 16 C 0.000000 17 H 2.234606 0.000000 18 H 1.092623 2.694308 0.000000 19 C 2.330146 2.248183 3.345961 0.000000 20 C 1.488260 3.346139 2.248092 2.279593 0.000000 21 O 2.503220 4.533429 2.931544 3.406797 1.220558 22 O 3.538975 2.931637 4.533220 1.220548 3.406759 23 O 2.360484 3.342159 3.341974 1.409646 1.409625 21 22 23 21 O 0.000000 22 O 4.437804 0.000000 23 O 2.234103 2.234070 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966200 0.760995 1.438941 2 6 0 1.369854 1.354908 0.133840 3 6 0 2.306056 0.697834 -0.663923 4 6 0 2.306012 -0.698307 -0.663786 5 6 0 1.369774 -1.355142 0.134132 6 6 0 0.966204 -0.760922 1.439131 7 1 0 1.210867 2.440636 0.029507 8 1 0 1.693465 1.130647 2.215032 9 1 0 -0.044792 1.145371 1.744731 10 1 0 2.912588 -1.255200 -1.392287 11 1 0 1.210660 -2.440889 0.030065 12 1 0 -0.044822 -1.145315 1.744817 13 1 0 1.693358 -1.130328 2.215434 14 1 0 2.912696 1.254547 -1.392505 15 6 0 -0.292332 -0.705160 -1.100309 16 6 0 -0.292151 0.705036 -1.100331 17 1 0 0.065285 -1.347328 -1.908728 18 1 0 0.065057 1.346980 -1.909118 19 6 0 -1.425125 -1.139706 -0.238429 20 6 0 -1.424762 1.139886 -0.238348 21 8 0 -1.884221 2.219079 0.099292 22 8 0 -1.885065 -2.218725 0.099081 23 8 0 -2.077307 0.000189 0.273821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200004 0.8812136 0.6757088 ********************************************************************** 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 -- -1.55559 -1.45685 -1.44455 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19032 -1.18107 -0.97162 -0.89234 -0.86954 Alpha occ. eigenvalues -- -0.83226 -0.81026 -0.67971 -0.66428 -0.65440 Alpha occ. eigenvalues -- -0.64678 -0.63204 -0.59053 -0.58334 -0.57028 Alpha occ. eigenvalues -- -0.55532 -0.54825 -0.54276 -0.52977 -0.52330 Alpha occ. eigenvalues -- -0.48029 -0.46971 -0.45531 -0.45530 -0.44551 Alpha occ. eigenvalues -- -0.43243 -0.42543 -0.36670 -0.34280 Alpha virt. eigenvalues -- -0.04039 -0.02013 0.03384 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06701 0.09316 0.10607 0.11565 0.11888 Alpha virt. eigenvalues -- 0.12347 0.12756 0.13244 0.13831 0.14313 Alpha virt. eigenvalues -- 0.14674 0.14738 0.15450 0.15535 0.15765 Alpha virt. eigenvalues -- 0.15897 0.16386 0.17565 0.18171 0.19088 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151583 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080508 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148899 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148934 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080517 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151576 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861892 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.896993 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892470 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859954 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861896 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892492 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.896981 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859955 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205386 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205282 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829416 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829439 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677324 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677340 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263349 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263333 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264481 Mulliken atomic charges: 1 1 C -0.151583 2 C -0.080508 3 C -0.148899 4 C -0.148934 5 C -0.080517 6 C -0.151576 7 H 0.138108 8 H 0.103007 9 H 0.107530 10 H 0.140046 11 H 0.138104 12 H 0.107508 13 H 0.103019 14 H 0.140045 15 C -0.205386 16 C -0.205282 17 H 0.170584 18 H 0.170561 19 C 0.322676 20 C 0.322660 21 O -0.263349 22 O -0.263333 23 O -0.264481 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058954 2 C 0.057600 3 C -0.008854 4 C -0.008888 5 C 0.057587 6 C 0.058951 15 C -0.034802 16 C -0.034722 19 C 0.322676 20 C 0.322660 21 O -0.263349 22 O -0.263333 23 O -0.264481 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2687 Y= -0.0005 Z= -1.7825 Tot= 5.5620 N-N= 4.705921000027D+02 E-N=-8.433331732732D+02 KE=-4.715163042582D+01 1|1|UNPC-CHWS-265|FTS|RAM1|ZDO|C10H10O3|LKR09|15-Dec-2011|0||# opt=(ts ,modredundant,noeigen) freq am1 geom=connectivity||Exo frozen opt & fr eq CORR||0,1|C,0.9650529096,0.7610011006,1.4392392046|C,1.3687064342,1 .3549137033,0.1341377263|C,2.3049090299,0.6978409462,-0.6636245552|C,2 .3048661695,-0.6983001356,-0.6634878908|C,1.3686287453,-1.3551358569,0 .1344296661|C,0.9650583763,-0.7609166153,1.4394293761|H,1.2097186943,2 .4406418099,0.0298046905|H,1.6923180786,1.130653222,2.215330053|H,-0.0 459387958,1.1453758161,1.7450288434|H,2.9114425251,-1.2551932868,-1.39 1989345|H,1.2095153522,-2.44088276,0.0303626099|H,-0.045967984,-1.1453 095575,1.7451151638|H,1.6922121317,-1.130321894,2.2157316739|H,2.91154 86192,1.2545543414,-1.3922064398|C,-0.2934775914,-0.7051552099,-1.1000 1118|C,-0.293298049,0.7050407622,-1.1000332767|H,0.0641391107,-1.34732 29941,-1.9084302456|H,0.0639099584,1.3469848166,-1.9088195037|C,-1.426 2711308,-1.1397022664,-0.2381309799|C,-1.4259093275,1.1398902398,-0.23 80503867|O,-1.8853692151,2.219082765,0.0995898906|O,-1.8862103354,-2.2 187210379,0.0993785905|O,-2.0784534258,0.0001927713,0.2741195145||Vers ion=IA32W-G09RevB.01|State=1-A|HF=-0.0504186|RMSD=5.449e-009|RMSF=1.04 8e-004|Dipole=2.0728509,-0.000206,-0.7012809|PG=C01 [X(C10H10O3)]||@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 19:23:02 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; -------------------------- Exo frozen opt & freq CORR -------------------------- Redundant internal coordinates taken from checkpoint file: \\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Diels-Alder\selectivity\CORRECTED\lkr_exo_optfreq_CORR.chk Charge = 0 Multiplicity = 1 C,0,0.9650529096,0.7610011006,1.4392392046 C,0,1.3687064342,1.3549137033,0.1341377263 C,0,2.3049090299,0.6978409462,-0.6636245552 C,0,2.3048661695,-0.6983001356,-0.6634878908 C,0,1.3686287453,-1.3551358569,0.1344296661 C,0,0.9650583763,-0.7609166153,1.4394293761 H,0,1.2097186943,2.4406418099,0.0298046905 H,0,1.6923180786,1.130653222,2.215330053 H,0,-0.0459387958,1.1453758161,1.7450288434 H,0,2.9114425251,-1.2551932868,-1.391989345 H,0,1.2095153522,-2.44088276,0.0303626099 H,0,-0.045967984,-1.1453095575,1.7451151638 H,0,1.6922121317,-1.130321894,2.2157316739 H,0,2.9115486192,1.2545543414,-1.3922064398 C,0,-0.2934775914,-0.7051552099,-1.10001118 C,0,-0.293298049,0.7050407622,-1.1000332767 H,0,0.0641391107,-1.3473229941,-1.9084302456 H,0,0.0639099584,1.3469848166,-1.9088195037 C,0,-1.4262711308,-1.1397022664,-0.2381309799 C,0,-1.4259093275,1.1398902398,-0.2380503867 O,0,-1.8853692151,2.219082765,0.0995898906 O,0,-1.8862103354,-2.2187210379,0.0993785905 O,0,-2.0784534258,0.0001927713,0.2741195145 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4896 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5219 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.126 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.124 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.8345 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3945 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.1023 calculate D2E/DX2 analytically ! ! R8 R(2,16) 2.1697 calculate D2E/DX2 analytically ! ! R9 R(2,18) 2.4241 calculate D2E/DX2 analytically ! ! R10 R(2,20) 2.8275 calculate D2E/DX2 analytically ! ! R11 R(3,4) 1.3961 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0994 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.6346 calculate D2E/DX2 analytically ! ! R14 R(3,18) 2.6446 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3945 calculate D2E/DX2 analytically ! ! R16 R(4,10) 1.0994 calculate D2E/DX2 analytically ! ! R17 R(4,15) 2.6348 calculate D2E/DX2 analytically ! ! R18 R(4,17) 2.6442 calculate D2E/DX2 analytically ! ! R19 R(5,6) 1.4896 calculate D2E/DX2 analytically ! ! R20 R(5,11) 1.1023 calculate D2E/DX2 analytically ! ! R21 R(5,15) 2.17 calculate D2E/DX2 analytically ! ! R22 R(5,17) 2.4238 calculate D2E/DX2 analytically ! ! R23 R(5,19) 2.8278 calculate D2E/DX2 analytically ! ! R24 R(6,12) 1.124 calculate D2E/DX2 analytically ! ! R25 R(6,13) 1.126 calculate D2E/DX2 analytically ! ! R26 R(6,15) 2.8347 calculate D2E/DX2 analytically ! ! R27 R(7,16) 2.5589 calculate D2E/DX2 analytically ! ! R28 R(9,20) 2.416 calculate D2E/DX2 analytically ! ! R29 R(9,21) 2.6914 calculate D2E/DX2 analytically ! ! R30 R(9,23) 2.7579 calculate D2E/DX2 analytically ! ! R31 R(11,15) 2.5592 calculate D2E/DX2 analytically ! ! R32 R(12,19) 2.4163 calculate D2E/DX2 analytically ! ! R33 R(12,22) 2.6921 calculate D2E/DX2 analytically ! ! R34 R(12,23) 2.7581 calculate D2E/DX2 analytically ! ! R35 R(15,16) 1.4102 calculate D2E/DX2 analytically ! ! R36 R(15,17) 1.0926 calculate D2E/DX2 analytically ! ! R37 R(15,19) 1.4883 calculate D2E/DX2 analytically ! ! R38 R(16,18) 1.0926 calculate D2E/DX2 analytically ! ! R39 R(16,20) 1.4883 calculate D2E/DX2 analytically ! ! R40 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! R41 R(19,23) 1.4096 calculate D2E/DX2 analytically ! ! R42 R(20,21) 1.2206 calculate D2E/DX2 analytically ! ! R43 R(20,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5038 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 107.3352 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 110.2275 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 109.1595 calculate D2E/DX2 analytically ! ! A5 A(6,1,9) 109.9953 calculate D2E/DX2 analytically ! ! A6 A(6,1,16) 88.8753 calculate D2E/DX2 analytically ! ! A7 A(8,1,9) 106.3301 calculate D2E/DX2 analytically ! ! A8 A(8,1,16) 155.5979 calculate D2E/DX2 analytically ! ! A9 A(9,1,16) 81.4405 calculate D2E/DX2 analytically ! ! A10 A(1,2,3) 119.6877 calculate D2E/DX2 analytically ! ! A11 A(1,2,7) 115.8851 calculate D2E/DX2 analytically ! ! A12 A(1,2,18) 126.2435 calculate D2E/DX2 analytically ! ! A13 A(1,2,20) 79.4659 calculate D2E/DX2 analytically ! ! A14 A(3,2,7) 120.4514 calculate D2E/DX2 analytically ! ! A15 A(3,2,20) 123.5326 calculate D2E/DX2 analytically ! ! A16 A(7,2,18) 81.1303 calculate D2E/DX2 analytically ! ! A17 A(7,2,20) 85.4049 calculate D2E/DX2 analytically ! ! A18 A(18,2,20) 49.9699 calculate D2E/DX2 analytically ! ! A19 A(2,3,4) 118.1064 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 120.7269 calculate D2E/DX2 analytically ! ! A21 A(4,3,14) 120.4271 calculate D2E/DX2 analytically ! ! A22 A(4,3,16) 90.1558 calculate D2E/DX2 analytically ! ! A23 A(4,3,18) 104.2101 calculate D2E/DX2 analytically ! ! A24 A(14,3,16) 115.6576 calculate D2E/DX2 analytically ! ! A25 A(14,3,18) 91.7908 calculate D2E/DX2 analytically ! ! A26 A(3,4,5) 118.1053 calculate D2E/DX2 analytically ! ! A27 A(3,4,10) 120.427 calculate D2E/DX2 analytically ! ! A28 A(3,4,15) 90.1499 calculate D2E/DX2 analytically ! ! A29 A(3,4,17) 104.2071 calculate D2E/DX2 analytically ! ! A30 A(5,4,10) 120.7279 calculate D2E/DX2 analytically ! ! A31 A(10,4,15) 115.6573 calculate D2E/DX2 analytically ! ! A32 A(10,4,17) 91.7897 calculate D2E/DX2 analytically ! ! A33 A(4,5,6) 119.6874 calculate D2E/DX2 analytically ! ! A34 A(4,5,11) 120.4542 calculate D2E/DX2 analytically ! ! A35 A(4,5,19) 123.5241 calculate D2E/DX2 analytically ! ! A36 A(6,5,11) 115.8826 calculate D2E/DX2 analytically ! ! A37 A(6,5,17) 126.2468 calculate D2E/DX2 analytically ! ! A38 A(6,5,19) 79.4708 calculate D2E/DX2 analytically ! ! A39 A(11,5,17) 81.1363 calculate D2E/DX2 analytically ! ! A40 A(11,5,19) 85.4076 calculate D2E/DX2 analytically ! ! A41 A(17,5,19) 49.9687 calculate D2E/DX2 analytically ! ! A42 A(1,6,5) 113.5029 calculate D2E/DX2 analytically ! ! A43 A(1,6,12) 109.9998 calculate D2E/DX2 analytically ! ! A44 A(1,6,13) 109.1571 calculate D2E/DX2 analytically ! ! A45 A(1,6,15) 88.8664 calculate D2E/DX2 analytically ! ! A46 A(5,6,12) 110.2138 calculate D2E/DX2 analytically ! ! A47 A(5,6,13) 107.3472 calculate D2E/DX2 analytically ! ! A48 A(12,6,13) 106.3309 calculate D2E/DX2 analytically ! ! A49 A(12,6,15) 81.4318 calculate D2E/DX2 analytically ! ! A50 A(13,6,15) 155.6135 calculate D2E/DX2 analytically ! ! A51 A(1,9,20) 106.8385 calculate D2E/DX2 analytically ! ! A52 A(1,9,21) 125.791 calculate D2E/DX2 analytically ! ! A53 A(1,9,23) 112.0728 calculate D2E/DX2 analytically ! ! A54 A(21,9,23) 48.3876 calculate D2E/DX2 analytically ! ! A55 A(6,12,19) 106.8469 calculate D2E/DX2 analytically ! ! A56 A(6,12,22) 125.8015 calculate D2E/DX2 analytically ! ! A57 A(6,12,23) 112.0718 calculate D2E/DX2 analytically ! ! A58 A(22,12,23) 48.3798 calculate D2E/DX2 analytically ! ! A59 A(4,15,6) 54.1123 calculate D2E/DX2 analytically ! ! A60 A(4,15,11) 49.4142 calculate D2E/DX2 analytically ! ! A61 A(4,15,16) 89.8439 calculate D2E/DX2 analytically ! ! A62 A(4,15,19) 130.9536 calculate D2E/DX2 analytically ! ! A63 A(5,15,16) 107.424 calculate D2E/DX2 analytically ! ! A64 A(6,15,11) 47.9516 calculate D2E/DX2 analytically ! ! A65 A(6,15,16) 91.1247 calculate D2E/DX2 analytically ! ! A66 A(6,15,17) 120.3939 calculate D2E/DX2 analytically ! ! A67 A(6,15,19) 79.2451 calculate D2E/DX2 analytically ! ! A68 A(11,15,16) 132.7003 calculate D2E/DX2 analytically ! ! A69 A(11,15,17) 74.6902 calculate D2E/DX2 analytically ! ! A70 A(11,15,19) 89.6101 calculate D2E/DX2 analytically ! ! A71 A(16,15,17) 125.9926 calculate D2E/DX2 analytically ! ! A72 A(16,15,19) 106.9832 calculate D2E/DX2 analytically ! ! A73 A(17,15,19) 120.3983 calculate D2E/DX2 analytically ! ! A74 A(1,16,3) 54.1164 calculate D2E/DX2 analytically ! ! A75 A(1,16,7) 47.9567 calculate D2E/DX2 analytically ! ! A76 A(1,16,15) 91.1337 calculate D2E/DX2 analytically ! ! A77 A(1,16,18) 120.4235 calculate D2E/DX2 analytically ! ! A78 A(1,16,20) 79.2352 calculate D2E/DX2 analytically ! ! A79 A(2,16,15) 107.4339 calculate D2E/DX2 analytically ! ! A80 A(3,16,7) 49.4177 calculate D2E/DX2 analytically ! ! A81 A(3,16,15) 89.8505 calculate D2E/DX2 analytically ! ! A82 A(3,16,20) 130.948 calculate D2E/DX2 analytically ! ! A83 A(7,16,15) 132.7134 calculate D2E/DX2 analytically ! ! A84 A(7,16,18) 74.7109 calculate D2E/DX2 analytically ! ! A85 A(7,16,20) 89.6044 calculate D2E/DX2 analytically ! ! A86 A(15,16,18) 125.9854 calculate D2E/DX2 analytically ! ! A87 A(15,16,20) 106.9826 calculate D2E/DX2 analytically ! ! A88 A(18,16,20) 120.3887 calculate D2E/DX2 analytically ! ! A89 A(5,19,12) 47.7085 calculate D2E/DX2 analytically ! ! A90 A(5,19,22) 105.5845 calculate D2E/DX2 analytically ! ! A91 A(5,19,23) 118.099 calculate D2E/DX2 analytically ! ! A92 A(12,19,15) 92.3613 calculate D2E/DX2 analytically ! ! A93 A(15,19,22) 134.8373 calculate D2E/DX2 analytically ! ! A94 A(15,19,23) 109.0559 calculate D2E/DX2 analytically ! ! A95 A(22,19,23) 116.1067 calculate D2E/DX2 analytically ! ! A96 A(2,20,9) 47.7192 calculate D2E/DX2 analytically ! ! A97 A(2,20,21) 105.5694 calculate D2E/DX2 analytically ! ! A98 A(2,20,23) 118.1121 calculate D2E/DX2 analytically ! ! A99 A(9,20,16) 92.3717 calculate D2E/DX2 analytically ! ! A100 A(16,20,21) 134.833 calculate D2E/DX2 analytically ! ! A101 A(16,20,23) 109.0566 calculate D2E/DX2 analytically ! ! A102 A(21,20,23) 116.1103 calculate D2E/DX2 analytically ! ! A103 A(9,23,12) 49.0739 calculate D2E/DX2 analytically ! ! A104 A(9,23,19) 100.8722 calculate D2E/DX2 analytically ! ! A105 A(12,23,20) 100.8619 calculate D2E/DX2 analytically ! ! A106 A(19,23,20) 107.9139 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -32.9338 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 169.385 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 71.1509 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,20) 89.8019 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 87.7746 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,7) -69.9066 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,18) -168.1407 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,20) -149.4896 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,3) -156.826 calculate D2E/DX2 analytically ! ! D10 D(9,1,2,7) 45.4928 calculate D2E/DX2 analytically ! ! D11 D(9,1,2,18) -52.7414 calculate D2E/DX2 analytically ! ! D12 D(9,1,2,20) -34.0903 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,5) -0.0041 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,12) -124.0075 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,13) 119.6834 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,15) -43.5501 calculate D2E/DX2 analytically ! ! D17 D(8,1,6,5) -119.6786 calculate D2E/DX2 analytically ! ! D18 D(8,1,6,12) 116.3179 calculate D2E/DX2 analytically ! ! D19 D(8,1,6,13) 0.0089 calculate D2E/DX2 analytically ! ! D20 D(8,1,6,15) -163.2247 calculate D2E/DX2 analytically ! ! D21 D(9,1,6,5) 124.0144 calculate D2E/DX2 analytically ! ! D22 D(9,1,6,12) 0.011 calculate D2E/DX2 analytically ! ! D23 D(9,1,6,13) -116.298 calculate D2E/DX2 analytically ! ! D24 D(9,1,6,15) 80.4684 calculate D2E/DX2 analytically ! ! D25 D(16,1,6,5) 43.5441 calculate D2E/DX2 analytically ! ! D26 D(16,1,6,12) -80.4594 calculate D2E/DX2 analytically ! ! D27 D(16,1,6,13) 163.2316 calculate D2E/DX2 analytically ! ! D28 D(16,1,6,15) -0.002 calculate D2E/DX2 analytically ! ! D29 D(2,1,9,20) 42.361 calculate D2E/DX2 analytically ! ! D30 D(2,1,9,21) 20.7634 calculate D2E/DX2 analytically ! ! D31 D(2,1,9,23) 74.5296 calculate D2E/DX2 analytically ! ! D32 D(6,1,9,20) -83.5385 calculate D2E/DX2 analytically ! ! D33 D(6,1,9,21) -105.1361 calculate D2E/DX2 analytically ! ! D34 D(6,1,9,23) -51.3698 calculate D2E/DX2 analytically ! ! D35 D(8,1,9,20) 158.3917 calculate D2E/DX2 analytically ! ! D36 D(8,1,9,21) 136.7941 calculate D2E/DX2 analytically ! ! D37 D(8,1,9,23) -169.4396 calculate D2E/DX2 analytically ! ! D38 D(16,1,9,20) 2.1091 calculate D2E/DX2 analytically ! ! D39 D(16,1,9,21) -19.4885 calculate D2E/DX2 analytically ! ! D40 D(16,1,9,23) 34.2777 calculate D2E/DX2 analytically ! ! D41 D(6,1,16,3) -88.9912 calculate D2E/DX2 analytically ! ! D42 D(6,1,16,7) -153.5998 calculate D2E/DX2 analytically ! ! D43 D(6,1,16,15) 0.0039 calculate D2E/DX2 analytically ! ! D44 D(6,1,16,18) -133.8767 calculate D2E/DX2 analytically ! ! D45 D(6,1,16,20) 107.0781 calculate D2E/DX2 analytically ! ! D46 D(8,1,16,3) 49.7105 calculate D2E/DX2 analytically ! ! D47 D(8,1,16,7) -14.8981 calculate D2E/DX2 analytically ! ! D48 D(8,1,16,15) 138.7056 calculate D2E/DX2 analytically ! ! D49 D(8,1,16,18) 4.825 calculate D2E/DX2 analytically ! ! D50 D(8,1,16,20) -114.2202 calculate D2E/DX2 analytically ! ! D51 D(9,1,16,3) 160.594 calculate D2E/DX2 analytically ! ! D52 D(9,1,16,7) 95.9853 calculate D2E/DX2 analytically ! ! D53 D(9,1,16,15) -110.4109 calculate D2E/DX2 analytically ! ! D54 D(9,1,16,18) 115.7084 calculate D2E/DX2 analytically ! ! D55 D(9,1,16,20) -3.3368 calculate D2E/DX2 analytically ! ! D56 D(1,2,3,4) 34.4203 calculate D2E/DX2 analytically ! ! D57 D(1,2,3,14) -155.3903 calculate D2E/DX2 analytically ! ! D58 D(7,2,3,4) -168.9285 calculate D2E/DX2 analytically ! ! D59 D(7,2,3,14) 1.2608 calculate D2E/DX2 analytically ! ! D60 D(20,2,3,4) -62.7806 calculate D2E/DX2 analytically ! ! D61 D(20,2,3,14) 107.4087 calculate D2E/DX2 analytically ! ! D62 D(1,2,20,9) 19.3121 calculate D2E/DX2 analytically ! ! D63 D(1,2,20,21) 93.4642 calculate D2E/DX2 analytically ! ! D64 D(1,2,20,23) -38.3581 calculate D2E/DX2 analytically ! ! D65 D(3,2,20,9) 138.0699 calculate D2E/DX2 analytically ! ! D66 D(3,2,20,21) -147.778 calculate D2E/DX2 analytically ! ! D67 D(3,2,20,23) 80.3998 calculate D2E/DX2 analytically ! ! D68 D(7,2,20,9) -98.1027 calculate D2E/DX2 analytically ! ! D69 D(7,2,20,21) -23.9506 calculate D2E/DX2 analytically ! ! D70 D(7,2,20,23) -155.7729 calculate D2E/DX2 analytically ! ! D71 D(18,2,20,9) 179.6272 calculate D2E/DX2 analytically ! ! D72 D(18,2,20,21) -106.2207 calculate D2E/DX2 analytically ! ! D73 D(18,2,20,23) 121.9571 calculate D2E/DX2 analytically ! ! D74 D(2,3,4,5) -0.0011 calculate D2E/DX2 analytically ! ! D75 D(2,3,4,10) 170.2175 calculate D2E/DX2 analytically ! ! D76 D(2,3,4,15) 49.9735 calculate D2E/DX2 analytically ! ! D77 D(2,3,4,17) 69.4947 calculate D2E/DX2 analytically ! ! D78 D(14,3,4,5) -170.2211 calculate D2E/DX2 analytically ! ! D79 D(14,3,4,10) -0.0025 calculate D2E/DX2 analytically ! ! D80 D(14,3,4,15) -120.2464 calculate D2E/DX2 analytically ! ! D81 D(14,3,4,17) -100.7252 calculate D2E/DX2 analytically ! ! D82 D(16,3,4,5) -49.9726 calculate D2E/DX2 analytically ! ! D83 D(16,3,4,10) 120.246 calculate D2E/DX2 analytically ! ! D84 D(16,3,4,15) 0.002 calculate D2E/DX2 analytically ! ! D85 D(16,3,4,17) 19.5232 calculate D2E/DX2 analytically ! ! D86 D(18,3,4,5) -69.4949 calculate D2E/DX2 analytically ! ! D87 D(18,3,4,10) 100.7237 calculate D2E/DX2 analytically ! ! D88 D(18,3,4,15) -19.5203 calculate D2E/DX2 analytically ! ! D89 D(18,3,4,17) 0.0009 calculate D2E/DX2 analytically ! ! D90 D(4,3,16,1) 91.5038 calculate D2E/DX2 analytically ! ! D91 D(4,3,16,7) 153.5561 calculate D2E/DX2 analytically ! ! D92 D(4,3,16,15) -0.0037 calculate D2E/DX2 analytically ! ! D93 D(4,3,16,20) 112.6054 calculate D2E/DX2 analytically ! ! D94 D(14,3,16,1) -144.2224 calculate D2E/DX2 analytically ! ! D95 D(14,3,16,7) -82.1701 calculate D2E/DX2 analytically ! ! D96 D(14,3,16,15) 124.2701 calculate D2E/DX2 analytically ! ! D97 D(14,3,16,20) -123.1208 calculate D2E/DX2 analytically ! ! D98 D(16,3,18,2) 59.1386 calculate D2E/DX2 analytically ! ! D99 D(3,4,5,6) -34.4209 calculate D2E/DX2 analytically ! ! D100 D(3,4,5,11) 168.9284 calculate D2E/DX2 analytically ! ! D101 D(3,4,5,19) 62.781 calculate D2E/DX2 analytically ! ! D102 D(10,4,5,6) 155.3912 calculate D2E/DX2 analytically ! ! D103 D(10,4,5,11) -1.2595 calculate D2E/DX2 analytically ! ! D104 D(10,4,5,19) -107.4069 calculate D2E/DX2 analytically ! ! D105 D(3,4,15,6) -91.505 calculate D2E/DX2 analytically ! ! D106 D(3,4,15,11) -153.554 calculate D2E/DX2 analytically ! ! D107 D(3,4,15,16) -0.0037 calculate D2E/DX2 analytically ! ! D108 D(3,4,15,19) -112.6095 calculate D2E/DX2 analytically ! ! D109 D(10,4,15,6) 144.2248 calculate D2E/DX2 analytically ! ! D110 D(10,4,15,11) 82.1758 calculate D2E/DX2 analytically ! ! D111 D(10,4,15,16) -124.2739 calculate D2E/DX2 analytically ! ! D112 D(10,4,15,19) 123.1203 calculate D2E/DX2 analytically ! ! D113 D(4,5,6,1) 32.9401 calculate D2E/DX2 analytically ! ! D114 D(4,5,6,12) 156.8272 calculate D2E/DX2 analytically ! ! D115 D(4,5,6,13) -87.773 calculate D2E/DX2 analytically ! ! D116 D(11,5,6,1) -169.378 calculate D2E/DX2 analytically ! ! D117 D(11,5,6,12) -45.4909 calculate D2E/DX2 analytically ! ! D118 D(11,5,6,13) 69.9089 calculate D2E/DX2 analytically ! ! D119 D(17,5,6,1) -71.1357 calculate D2E/DX2 analytically ! ! D120 D(17,5,6,12) 52.7514 calculate D2E/DX2 analytically ! ! D121 D(17,5,6,13) 168.1512 calculate D2E/DX2 analytically ! ! D122 D(19,5,6,1) -89.7885 calculate D2E/DX2 analytically ! ! D123 D(19,5,6,12) 34.0986 calculate D2E/DX2 analytically ! ! D124 D(19,5,6,13) 149.4984 calculate D2E/DX2 analytically ! ! D125 D(15,5,17,4) 110.5377 calculate D2E/DX2 analytically ! ! D126 D(4,5,19,12) -138.0784 calculate D2E/DX2 analytically ! ! D127 D(4,5,19,22) 147.7655 calculate D2E/DX2 analytically ! ! D128 D(4,5,19,23) -80.4139 calculate D2E/DX2 analytically ! ! D129 D(6,5,19,12) -19.319 calculate D2E/DX2 analytically ! ! D130 D(6,5,19,22) -93.475 calculate D2E/DX2 analytically ! ! D131 D(6,5,19,23) 38.3455 calculate D2E/DX2 analytically ! ! D132 D(11,5,19,12) 98.0916 calculate D2E/DX2 analytically ! ! D133 D(11,5,19,22) 23.9356 calculate D2E/DX2 analytically ! ! D134 D(11,5,19,23) 155.7561 calculate D2E/DX2 analytically ! ! D135 D(17,5,19,12) -179.6328 calculate D2E/DX2 analytically ! ! D136 D(17,5,19,22) 106.2111 calculate D2E/DX2 analytically ! ! D137 D(17,5,19,23) -121.9683 calculate D2E/DX2 analytically ! ! D138 D(1,6,12,19) 83.5169 calculate D2E/DX2 analytically ! ! D139 D(1,6,12,22) 105.1032 calculate D2E/DX2 analytically ! ! D140 D(1,6,12,23) 51.3475 calculate D2E/DX2 analytically ! ! D141 D(5,6,12,19) -42.3749 calculate D2E/DX2 analytically ! ! D142 D(5,6,12,22) -20.7886 calculate D2E/DX2 analytically ! ! D143 D(5,6,12,23) -74.5443 calculate D2E/DX2 analytically ! ! D144 D(13,6,12,19) -158.4134 calculate D2E/DX2 analytically ! ! D145 D(13,6,12,22) -136.827 calculate D2E/DX2 analytically ! ! D146 D(13,6,12,23) 169.4172 calculate D2E/DX2 analytically ! ! D147 D(15,6,12,19) -2.117 calculate D2E/DX2 analytically ! ! D148 D(15,6,12,22) 19.4694 calculate D2E/DX2 analytically ! ! D149 D(15,6,12,23) -34.2864 calculate D2E/DX2 analytically ! ! D150 D(1,6,15,4) 88.9973 calculate D2E/DX2 analytically ! ! D151 D(1,6,15,11) 153.6055 calculate D2E/DX2 analytically ! ! D152 D(1,6,15,16) 0.0039 calculate D2E/DX2 analytically ! ! D153 D(1,6,15,17) 133.869 calculate D2E/DX2 analytically ! ! D154 D(1,6,15,19) -107.0722 calculate D2E/DX2 analytically ! ! D155 D(12,6,15,4) -160.581 calculate D2E/DX2 analytically ! ! D156 D(12,6,15,11) -95.9728 calculate D2E/DX2 analytically ! ! D157 D(12,6,15,16) 110.4256 calculate D2E/DX2 analytically ! ! D158 D(12,6,15,17) -115.7093 calculate D2E/DX2 analytically ! ! D159 D(12,6,15,19) 3.3495 calculate D2E/DX2 analytically ! ! D160 D(13,6,15,4) -49.7051 calculate D2E/DX2 analytically ! ! D161 D(13,6,15,11) 14.9031 calculate D2E/DX2 analytically ! ! D162 D(13,6,15,16) -138.6984 calculate D2E/DX2 analytically ! ! D163 D(13,6,15,17) -4.8333 calculate D2E/DX2 analytically ! ! D164 D(13,6,15,19) 114.2255 calculate D2E/DX2 analytically ! ! D165 D(1,9,20,2) -26.757 calculate D2E/DX2 analytically ! ! D166 D(1,9,20,16) -3.9779 calculate D2E/DX2 analytically ! ! D167 D(1,9,23,12) 53.7933 calculate D2E/DX2 analytically ! ! D168 D(1,9,23,19) 18.6234 calculate D2E/DX2 analytically ! ! D169 D(21,9,23,12) 172.7339 calculate D2E/DX2 analytically ! ! D170 D(21,9,23,19) 137.5641 calculate D2E/DX2 analytically ! ! D171 D(6,12,19,5) 26.7687 calculate D2E/DX2 analytically ! ! D172 D(6,12,19,15) 3.993 calculate D2E/DX2 analytically ! ! D173 D(6,12,23,9) -53.7834 calculate D2E/DX2 analytically ! ! D174 D(6,12,23,20) -18.6113 calculate D2E/DX2 analytically ! ! D175 D(22,12,23,9) -172.7391 calculate D2E/DX2 analytically ! ! D176 D(22,12,23,20) -137.567 calculate D2E/DX2 analytically ! ! D177 D(4,15,16,1) -54.1025 calculate D2E/DX2 analytically ! ! D178 D(4,15,16,2) -27.0618 calculate D2E/DX2 analytically ! ! D179 D(4,15,16,3) 0.002 calculate D2E/DX2 analytically ! ! D180 D(4,15,16,7) -27.4007 calculate D2E/DX2 analytically ! ! D181 D(4,15,16,18) 75.7122 calculate D2E/DX2 analytically ! ! D182 D(4,15,16,20) -133.1912 calculate D2E/DX2 analytically ! ! D183 D(5,15,16,1) -27.0396 calculate D2E/DX2 analytically ! ! D184 D(5,15,16,2) 0.0011 calculate D2E/DX2 analytically ! ! D185 D(5,15,16,3) 27.0649 calculate D2E/DX2 analytically ! ! D186 D(5,15,16,7) -0.3378 calculate D2E/DX2 analytically ! ! D187 D(5,15,16,18) 102.775 calculate D2E/DX2 analytically ! ! D188 D(5,15,16,20) -106.1283 calculate D2E/DX2 analytically ! ! D189 D(6,15,16,1) -0.0021 calculate D2E/DX2 analytically ! ! D190 D(6,15,16,2) 27.0386 calculate D2E/DX2 analytically ! ! D191 D(6,15,16,3) 54.1023 calculate D2E/DX2 analytically ! ! D192 D(6,15,16,7) 26.6997 calculate D2E/DX2 analytically ! ! D193 D(6,15,16,18) 129.8125 calculate D2E/DX2 analytically ! ! D194 D(6,15,16,20) -79.0908 calculate D2E/DX2 analytically ! ! D195 D(11,15,16,1) -26.6977 calculate D2E/DX2 analytically ! ! D196 D(11,15,16,2) 0.343 calculate D2E/DX2 analytically ! ! D197 D(11,15,16,3) 27.4068 calculate D2E/DX2 analytically ! ! D198 D(11,15,16,7) 0.0041 calculate D2E/DX2 analytically ! ! D199 D(11,15,16,18) 103.1169 calculate D2E/DX2 analytically ! ! D200 D(11,15,16,20) -105.7864 calculate D2E/DX2 analytically ! ! D201 D(17,15,16,1) -129.7716 calculate D2E/DX2 analytically ! ! D202 D(17,15,16,2) -102.7309 calculate D2E/DX2 analytically ! ! D203 D(17,15,16,3) -75.6672 calculate D2E/DX2 analytically ! ! D204 D(17,15,16,7) -103.0699 calculate D2E/DX2 analytically ! ! D205 D(17,15,16,18) 0.043 calculate D2E/DX2 analytically ! ! D206 D(17,15,16,20) 151.1396 calculate D2E/DX2 analytically ! ! D207 D(19,15,16,1) 79.0942 calculate D2E/DX2 analytically ! ! D208 D(19,15,16,2) 106.1349 calculate D2E/DX2 analytically ! ! D209 D(19,15,16,3) 133.1987 calculate D2E/DX2 analytically ! ! D210 D(19,15,16,7) 105.796 calculate D2E/DX2 analytically ! ! D211 D(19,15,16,18) -151.0912 calculate D2E/DX2 analytically ! ! D212 D(19,15,16,20) 0.0055 calculate D2E/DX2 analytically ! ! D213 D(4,15,19,12) 15.7322 calculate D2E/DX2 analytically ! ! D214 D(4,15,19,22) -75.505 calculate D2E/DX2 analytically ! ! D215 D(4,15,19,23) 104.6011 calculate D2E/DX2 analytically ! ! D216 D(6,15,19,12) -1.5413 calculate D2E/DX2 analytically ! ! D217 D(6,15,19,22) -92.7785 calculate D2E/DX2 analytically ! ! D218 D(6,15,19,23) 87.3276 calculate D2E/DX2 analytically ! ! D219 D(11,15,19,12) 45.5794 calculate D2E/DX2 analytically ! ! D220 D(11,15,19,22) -45.6578 calculate D2E/DX2 analytically ! ! D221 D(11,15,19,23) 134.4482 calculate D2E/DX2 analytically ! ! D222 D(16,15,19,12) -89.414 calculate D2E/DX2 analytically ! ! D223 D(16,15,19,22) 179.3488 calculate D2E/DX2 analytically ! ! D224 D(16,15,19,23) -0.5451 calculate D2E/DX2 analytically ! ! D225 D(17,15,19,12) 117.5128 calculate D2E/DX2 analytically ! ! D226 D(17,15,19,22) 26.2757 calculate D2E/DX2 analytically ! ! D227 D(17,15,19,23) -153.6183 calculate D2E/DX2 analytically ! ! D228 D(1,16,20,9) 1.5357 calculate D2E/DX2 analytically ! ! D229 D(1,16,20,21) 92.7586 calculate D2E/DX2 analytically ! ! D230 D(1,16,20,23) -87.3434 calculate D2E/DX2 analytically ! ! D231 D(3,16,20,9) -15.7369 calculate D2E/DX2 analytically ! ! D232 D(3,16,20,21) 75.4859 calculate D2E/DX2 analytically ! ! D233 D(3,16,20,23) -104.6161 calculate D2E/DX2 analytically ! ! D234 D(7,16,20,9) -45.59 calculate D2E/DX2 analytically ! ! D235 D(7,16,20,21) 45.6328 calculate D2E/DX2 analytically ! ! D236 D(7,16,20,23) -134.4691 calculate D2E/DX2 analytically ! ! D237 D(15,16,20,9) 89.415 calculate D2E/DX2 analytically ! ! D238 D(15,16,20,21) -179.3622 calculate D2E/DX2 analytically ! ! D239 D(15,16,20,23) 0.5359 calculate D2E/DX2 analytically ! ! D240 D(18,16,20,9) -117.5462 calculate D2E/DX2 analytically ! ! D241 D(18,16,20,21) -26.3234 calculate D2E/DX2 analytically ! ! D242 D(18,16,20,23) 153.5746 calculate D2E/DX2 analytically ! ! D243 D(5,19,23,9) -8.9047 calculate D2E/DX2 analytically ! ! D244 D(5,19,23,20) 54.0364 calculate D2E/DX2 analytically ! ! D245 D(15,19,23,9) -62.0609 calculate D2E/DX2 analytically ! ! D246 D(15,19,23,20) 0.8802 calculate D2E/DX2 analytically ! ! D247 D(22,19,23,9) 118.0228 calculate D2E/DX2 analytically ! ! D248 D(22,19,23,20) -179.036 calculate D2E/DX2 analytically ! ! D249 D(2,20,23,12) 8.9109 calculate D2E/DX2 analytically ! ! D250 D(2,20,23,19) -54.0357 calculate D2E/DX2 analytically ! ! D251 D(16,20,23,12) 62.0698 calculate D2E/DX2 analytically ! ! D252 D(16,20,23,19) -0.8768 calculate D2E/DX2 analytically ! ! D253 D(21,20,23,12) -118.0107 calculate D2E/DX2 analytically ! ! D254 D(21,20,23,19) 179.0426 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 0.965053 0.761001 1.439239 2 6 0 1.368706 1.354914 0.134138 3 6 0 2.304909 0.697841 -0.663625 4 6 0 2.304866 -0.698300 -0.663488 5 6 0 1.368629 -1.355136 0.134430 6 6 0 0.965058 -0.760917 1.439429 7 1 0 1.209719 2.440642 0.029805 8 1 0 1.692318 1.130653 2.215330 9 1 0 -0.045939 1.145376 1.745029 10 1 0 2.911443 -1.255193 -1.391989 11 1 0 1.209515 -2.440883 0.030363 12 1 0 -0.045968 -1.145310 1.745115 13 1 0 1.692212 -1.130322 2.215732 14 1 0 2.911549 1.254554 -1.392206 15 6 0 -0.293478 -0.705155 -1.100011 16 6 0 -0.293298 0.705041 -1.100033 17 1 0 0.064139 -1.347323 -1.908430 18 1 0 0.063910 1.346985 -1.908820 19 6 0 -1.426271 -1.139702 -0.238131 20 6 0 -1.425909 1.139890 -0.238050 21 8 0 -1.885369 2.219083 0.099590 22 8 0 -1.886210 -2.218721 0.099379 23 8 0 -2.078453 0.000193 0.274120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489617 0.000000 3 C 2.494241 1.394505 0.000000 4 C 2.888965 2.393384 1.396141 0.000000 5 C 2.518618 2.710050 2.393371 1.394506 0.000000 6 C 1.521918 2.518622 2.888946 2.494247 1.489627 7 H 2.206255 1.102256 2.172013 3.396021 3.800543 8 H 1.125999 2.118107 2.975059 3.465239 3.257924 9 H 1.123991 2.154089 3.395347 3.837496 3.293568 10 H 3.983632 3.394371 2.170885 1.099445 2.172606 11 H 3.506673 3.800550 3.396041 2.172053 1.102267 12 H 2.179391 3.293580 3.837428 3.395233 2.153931 13 H 2.169978 3.257927 3.465295 2.975213 2.118269 14 H 3.471243 2.172593 1.099442 2.170883 3.394363 15 C 3.190816 2.920593 2.985037 2.634766 2.170004 16 C 2.834516 2.169740 2.634613 2.985028 2.920655 17 H 4.057532 3.629885 3.279220 2.644233 2.423846 18 H 3.516381 2.424094 2.644612 3.279623 3.630236 19 C 3.484921 3.764783 4.180827 3.781157 2.827840 20 C 2.945090 2.827479 3.780943 4.180745 3.764750 21 O 3.470673 3.367045 4.522732 5.162507 4.833710 22 O 4.336320 4.833897 5.162750 4.523137 3.367638 23 O 3.346530 3.706450 4.536512 4.536573 3.706589 6 7 8 9 10 6 C 0.000000 7 H 3.506690 0.000000 8 H 2.170015 2.593356 0.000000 9 H 2.179325 2.489254 1.800816 0.000000 10 H 3.471261 4.310053 4.493471 4.934543 0.000000 11 H 2.206244 4.881525 4.214623 4.168632 2.515055 12 H 1.124000 4.168703 2.902197 2.290685 4.312746 13 H 1.125992 4.214601 2.260975 2.901987 3.810219 14 H 3.983605 2.514984 3.810012 4.312876 2.509748 15 C 2.834745 3.664986 4.278442 3.402939 3.264859 16 C 3.190825 2.558887 3.887859 2.889543 3.768039 17 H 3.516204 4.406562 5.079048 4.424187 2.895226 18 H 4.057843 2.503443 4.439270 3.661055 3.891900 19 C 2.945530 4.454110 4.571606 3.325631 4.490043 20 C 3.484786 2.951311 3.967682 2.415978 5.087300 21 O 4.335955 3.103792 4.296613 2.691435 6.107766 22 O 3.471407 5.594576 5.338673 4.172758 5.115666 23 O 3.346670 4.102141 4.389186 2.757922 5.408417 11 12 13 14 15 11 H 0.000000 12 H 2.489001 0.000000 13 H 2.593531 1.800826 0.000000 14 H 4.310090 4.934474 4.493510 0.000000 15 C 2.559196 2.889592 3.888172 3.768028 0.000000 16 C 3.665116 3.402916 4.278446 3.264716 1.410196 17 H 2.503333 3.660782 4.439192 3.891528 1.092616 18 H 4.406901 4.424347 5.079403 2.895596 2.234541 19 C 2.951699 2.416306 3.968182 5.087341 1.488251 20 C 4.454149 3.325556 4.571388 4.489851 2.330144 21 O 5.594496 4.172563 5.338132 5.115290 3.538973 22 O 3.104454 2.692054 4.297519 6.107942 2.503241 23 O 4.102317 2.758079 4.389287 5.408344 2.360485 16 17 18 19 20 16 C 0.000000 17 H 2.234606 0.000000 18 H 1.092623 2.694308 0.000000 19 C 2.330146 2.248183 3.345961 0.000000 20 C 1.488260 3.346139 2.248092 2.279593 0.000000 21 O 2.503220 4.533429 2.931544 3.406797 1.220558 22 O 3.538975 2.931637 4.533220 1.220548 3.406759 23 O 2.360484 3.342159 3.341974 1.409646 1.409625 21 22 23 21 O 0.000000 22 O 4.437804 0.000000 23 O 2.234103 2.234070 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966200 0.760995 1.438941 2 6 0 1.369854 1.354908 0.133840 3 6 0 2.306056 0.697834 -0.663923 4 6 0 2.306012 -0.698307 -0.663786 5 6 0 1.369774 -1.355142 0.134132 6 6 0 0.966204 -0.760922 1.439131 7 1 0 1.210867 2.440636 0.029507 8 1 0 1.693465 1.130647 2.215032 9 1 0 -0.044792 1.145371 1.744731 10 1 0 2.912588 -1.255200 -1.392287 11 1 0 1.210660 -2.440889 0.030065 12 1 0 -0.044822 -1.145315 1.744817 13 1 0 1.693358 -1.130328 2.215434 14 1 0 2.912696 1.254547 -1.392505 15 6 0 -0.292332 -0.705160 -1.100309 16 6 0 -0.292151 0.705036 -1.100331 17 1 0 0.065285 -1.347328 -1.908728 18 1 0 0.065057 1.346980 -1.909118 19 6 0 -1.425125 -1.139706 -0.238429 20 6 0 -1.424762 1.139886 -0.238348 21 8 0 -1.884221 2.219079 0.099292 22 8 0 -1.885065 -2.218725 0.099081 23 8 0 -2.077307 0.000189 0.273821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200004 0.8812136 0.6757088 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 470.5921000027 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: \\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Diels-Alder\selectivity\CORRECTED\lkr_exo_optfreq_CORR.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895364. SCF Done: E(RAM1) = -0.504186113185E-01 A.U. after 2 cycles Convg = 0.6442D-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=4.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=3.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.09D-04 Max=5.67D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.56D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.47D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.63D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.78D-08 Max=5.33D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.43D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.40D-09 Max=8.75D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.92 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 -- -1.55559 -1.45685 -1.44455 -1.36911 -1.23237 Alpha occ. eigenvalues -- -1.19032 -1.18107 -0.97162 -0.89234 -0.86954 Alpha occ. eigenvalues -- -0.83226 -0.81026 -0.67971 -0.66428 -0.65440 Alpha occ. eigenvalues -- -0.64678 -0.63204 -0.59053 -0.58334 -0.57028 Alpha occ. eigenvalues -- -0.55532 -0.54825 -0.54276 -0.52977 -0.52330 Alpha occ. eigenvalues -- -0.48029 -0.46971 -0.45531 -0.45530 -0.44551 Alpha occ. eigenvalues -- -0.43243 -0.42543 -0.36670 -0.34280 Alpha virt. eigenvalues -- -0.04039 -0.02013 0.03384 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06701 0.09316 0.10607 0.11565 0.11888 Alpha virt. eigenvalues -- 0.12347 0.12756 0.13244 0.13831 0.14313 Alpha virt. eigenvalues -- 0.14674 0.14738 0.15450 0.15535 0.15765 Alpha virt. eigenvalues -- 0.15897 0.16386 0.17565 0.18171 0.19088 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151583 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080508 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148899 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148934 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080517 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151576 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861892 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.896993 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892470 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859954 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861896 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892492 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.896981 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859955 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205386 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205282 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.829416 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829439 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677324 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677340 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263349 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263333 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264481 Mulliken atomic charges: 1 1 C -0.151583 2 C -0.080508 3 C -0.148899 4 C -0.148934 5 C -0.080517 6 C -0.151576 7 H 0.138108 8 H 0.103007 9 H 0.107530 10 H 0.140046 11 H 0.138104 12 H 0.107508 13 H 0.103019 14 H 0.140045 15 C -0.205386 16 C -0.205282 17 H 0.170584 18 H 0.170561 19 C 0.322676 20 C 0.322660 21 O -0.263349 22 O -0.263333 23 O -0.264481 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058954 2 C 0.057600 3 C -0.008854 4 C -0.008888 5 C 0.057587 6 C 0.058951 15 C -0.034802 16 C -0.034722 19 C 0.322676 20 C 0.322660 21 O -0.263349 22 O -0.263333 23 O -0.264481 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.063553 2 C -0.118337 3 C -0.157109 4 C -0.157270 5 C -0.118074 6 C -0.063570 7 H 0.098234 8 H 0.058319 9 H 0.057148 10 H 0.140593 11 H 0.098194 12 H 0.057123 13 H 0.058332 14 H 0.140593 15 C -0.136879 16 C -0.136413 17 H 0.094480 18 H 0.094416 19 C 1.154952 20 C 1.154723 21 O -0.718088 22 O -0.718152 23 O -0.819679 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051913 2 C -0.020104 3 C -0.016516 4 C -0.016677 5 C -0.019880 6 C 0.051885 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C -0.042399 16 C -0.041997 17 H 0.000000 18 H 0.000000 19 C 1.154952 20 C 1.154723 21 O -0.718088 22 O -0.718152 23 O -0.819679 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2687 Y= -0.0005 Z= -1.7825 Tot= 5.5620 N-N= 4.705921000027D+02 E-N=-8.433331732792D+02 KE=-4.715163042486D+01 Exact polarizability: 112.789 0.008 122.690 -7.014 0.000 70.294 Approx polarizability: 87.616 0.012 117.810 -8.036 0.000 51.709 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 --- -813.0569 -8.0120 -4.7538 -2.9006 -0.0049 0.0914 Low frequencies --- 0.4793 60.0252 123.9674 ****** 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 -- -813.0569 60.0064 123.9671 Red. masses -- 7.0485 4.4795 7.1669 Frc consts -- 2.7453 0.0095 0.0649 IR Inten -- 96.0662 0.5563 0.0395 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 2 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 3 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 4 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 5 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 6 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 7 1 0.03 0.02 0.05 0.16 0.04 -0.21 -0.30 0.04 -0.05 8 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 9 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 10 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 11 1 0.03 -0.02 0.05 -0.16 0.04 0.21 0.30 0.04 0.05 12 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 13 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 14 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 15 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 16 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 17 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 18 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 19 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 20 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 21 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 22 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 23 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.3925 167.6517 218.4763 Red. masses -- 8.3610 14.3991 4.4286 Frc consts -- 0.0957 0.2385 0.1245 IR Inten -- 4.1635 0.3665 0.2149 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 2 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 3 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 4 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 5 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 6 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 7 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 8 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.19 0.11 9 1 0.24 -0.01 0.05 -0.10 0.00 0.00 0.22 0.20 0.16 10 1 0.04 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 11 1 0.18 -0.01 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 12 1 0.24 0.01 0.05 -0.10 0.00 0.00 -0.22 0.20 -0.16 13 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.19 -0.11 14 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 15 6 0.03 0.00 0.20 -0.01 0.00 -0.08 -0.01 -0.10 0.00 16 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 17 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 18 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 19 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 20 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 21 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 22 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 23 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 7 8 9 A A A Frequencies -- 234.7885 257.1363 359.3861 Red. masses -- 3.8325 1.9141 2.9963 Frc consts -- 0.1245 0.0746 0.2280 IR Inten -- 3.3547 0.1290 2.7775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 0.14 0.00 0.05 2 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 -0.10 -0.03 -0.04 3 6 0.22 0.00 0.08 -0.07 0.02 -0.05 0.08 0.00 0.12 4 6 0.22 0.00 0.08 0.07 0.02 0.05 0.08 0.00 0.12 5 6 0.07 0.00 -0.10 0.09 -0.03 0.03 -0.10 0.03 -0.04 6 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 0.14 0.00 0.05 7 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 -0.23 -0.06 -0.12 8 1 -0.23 -0.01 -0.05 0.41 -0.20 -0.14 0.33 0.01 -0.12 9 1 -0.15 0.01 -0.26 0.27 0.11 0.29 0.20 0.00 0.24 10 1 0.39 0.00 0.22 0.16 0.03 0.12 0.20 -0.01 0.24 11 1 0.09 0.00 -0.13 0.15 -0.03 0.02 -0.23 0.06 -0.12 12 1 -0.15 -0.01 -0.27 -0.27 0.11 -0.28 0.20 0.00 0.24 13 1 -0.23 0.01 -0.05 -0.40 -0.20 0.14 0.33 -0.01 -0.12 14 1 0.39 0.00 0.22 -0.16 0.03 -0.12 0.20 0.01 0.24 15 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 -0.09 0.00 -0.13 16 6 -0.04 0.00 0.02 0.01 0.01 0.01 -0.09 0.00 -0.13 17 1 -0.04 0.00 0.02 0.04 0.01 0.01 -0.08 -0.01 -0.12 18 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 -0.08 0.01 -0.12 19 6 -0.04 0.00 0.04 0.00 0.01 -0.01 -0.04 0.00 -0.05 20 6 -0.04 0.00 0.04 0.00 0.01 0.01 -0.04 0.00 -0.05 21 8 -0.06 -0.02 0.07 -0.03 0.02 -0.03 -0.03 -0.02 0.03 22 8 -0.06 0.02 0.07 0.03 0.01 0.03 -0.03 0.02 0.03 23 8 -0.02 0.00 0.06 0.00 0.01 0.00 0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6551 446.3826 500.4349 Red. masses -- 11.0787 7.0234 2.1268 Frc consts -- 0.9962 0.8245 0.3138 IR Inten -- 19.5999 0.0330 0.0493 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 0.02 2 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 0.08 0.03 0.07 3 6 0.06 0.00 0.06 -0.04 0.00 -0.07 -0.13 -0.02 -0.13 4 6 0.06 0.00 0.06 0.04 0.00 0.07 0.13 -0.02 0.13 5 6 -0.04 0.01 -0.05 -0.10 0.01 -0.05 -0.08 0.03 -0.07 6 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 -0.02 7 1 -0.11 -0.03 -0.10 0.01 -0.01 0.05 0.10 0.03 0.08 8 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 -0.17 0.01 0.16 9 1 0.06 0.01 0.05 0.05 -0.03 -0.05 -0.08 -0.04 -0.11 10 1 0.15 0.00 0.13 0.14 -0.04 0.18 0.42 -0.06 0.40 11 1 -0.11 0.03 -0.10 -0.02 -0.01 -0.05 -0.10 0.03 -0.08 12 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 0.08 -0.04 0.11 13 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 0.17 0.01 -0.16 14 1 0.15 0.00 0.13 -0.14 -0.04 -0.18 -0.42 -0.06 -0.40 15 6 -0.16 0.02 0.11 0.21 -0.02 0.29 0.00 0.01 -0.04 16 6 -0.16 -0.02 0.11 -0.21 -0.02 -0.29 0.00 0.01 0.04 17 1 -0.20 -0.02 0.12 0.10 -0.17 0.33 -0.02 0.07 -0.09 18 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 0.02 0.07 0.09 19 6 -0.13 0.01 0.12 0.14 0.07 0.26 -0.01 -0.02 -0.04 20 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 0.01 -0.02 0.04 21 8 0.31 0.28 -0.25 -0.02 -0.01 0.15 0.02 0.01 -0.03 22 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 -0.02 0.01 0.03 23 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 554.9327 581.9591 601.6790 Red. masses -- 6.2294 5.5733 5.5654 Frc consts -- 1.1302 1.1121 1.1871 IR Inten -- 17.4346 0.4663 1.3402 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.05 -0.05 0.21 0.21 0.05 0.03 -0.18 2 6 0.01 0.00 -0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 3 6 0.05 0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 4 6 -0.05 0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 5 6 -0.01 0.00 0.03 0.10 -0.07 -0.12 -0.03 -0.31 -0.04 6 6 -0.02 -0.05 0.05 0.05 0.21 -0.21 0.05 -0.03 -0.18 7 1 0.01 0.01 0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 8 1 0.05 -0.05 -0.07 0.01 0.14 0.19 0.22 -0.13 -0.24 9 1 0.03 -0.02 -0.04 -0.02 0.19 0.32 0.12 -0.02 0.08 10 1 -0.15 0.00 -0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 11 1 -0.01 0.01 -0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 12 1 -0.03 -0.02 0.04 0.02 0.19 -0.32 0.12 0.02 0.08 13 1 -0.05 -0.05 0.07 -0.01 0.14 -0.19 0.22 0.13 -0.24 14 1 0.15 0.00 0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 15 6 0.19 0.14 -0.01 0.05 0.01 0.02 0.04 0.01 0.04 16 6 -0.19 0.14 0.01 -0.05 0.01 -0.02 0.04 -0.01 0.04 17 1 0.35 0.34 -0.10 0.04 0.03 0.00 0.03 0.00 0.04 18 1 -0.35 0.34 0.10 -0.04 0.03 0.00 0.03 0.00 0.04 19 6 0.23 -0.13 -0.06 0.07 -0.01 0.03 0.09 0.00 0.09 20 6 -0.23 -0.13 0.06 -0.07 -0.01 -0.03 0.09 0.00 0.09 21 8 0.18 0.10 -0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 22 8 -0.18 0.10 0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 23 8 0.00 -0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 16 17 18 A A A Frequencies -- 674.3155 698.0041 734.2268 Red. masses -- 6.7799 12.1784 6.0563 Frc consts -- 1.8163 3.4959 1.9236 IR Inten -- 9.2777 0.8573 4.8161 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.04 0.00 0.00 0.01 0.01 0.00 -0.01 2 6 0.02 0.13 0.02 0.01 -0.01 0.00 -0.04 0.00 -0.02 3 6 -0.05 -0.01 0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 4 6 -0.05 0.01 0.03 0.01 0.00 0.00 0.01 0.00 0.01 5 6 0.02 -0.13 0.02 0.01 0.01 0.00 0.04 0.00 0.02 6 6 0.06 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.01 7 1 0.23 0.17 0.13 0.01 -0.01 -0.01 0.12 0.04 0.10 8 1 -0.05 0.02 0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 9 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 0.01 -0.01 10 1 0.07 0.07 0.07 0.02 -0.01 0.01 0.03 0.00 0.03 11 1 0.23 -0.17 0.13 0.01 0.01 -0.01 -0.12 0.04 -0.10 12 1 -0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 0.01 13 1 -0.05 -0.02 0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 14 1 0.07 -0.07 0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 15 6 0.05 -0.03 0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 16 6 0.05 0.03 0.09 -0.11 0.03 0.05 0.23 0.20 0.07 17 1 0.29 0.08 0.12 0.02 0.25 -0.13 -0.42 0.22 -0.16 18 1 0.29 -0.08 0.12 0.02 -0.25 -0.13 0.42 0.22 0.16 19 6 -0.27 -0.03 -0.32 0.05 -0.39 0.04 0.09 -0.06 0.30 20 6 -0.27 0.03 -0.33 0.05 0.39 0.04 -0.09 -0.06 -0.30 21 8 0.05 0.05 0.08 -0.13 0.38 0.07 0.09 -0.11 0.02 22 8 0.05 -0.05 0.08 -0.13 -0.38 0.07 -0.09 -0.11 -0.02 23 8 0.12 0.00 0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 771.6393 802.5333 819.6367 Red. masses -- 5.8270 1.1466 1.2142 Frc consts -- 2.0442 0.4351 0.4806 IR Inten -- 7.5892 72.0809 0.3553 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 2 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 3 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 4 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 5 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 6 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 7 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 8 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 9 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 10 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.02 0.04 11 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 12 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 13 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 14 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.02 0.04 15 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 16 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 17 1 0.23 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.15 18 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.15 19 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 20 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 21 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 877.7831 891.8509 971.1255 Red. masses -- 1.5104 1.1528 1.4853 Frc consts -- 0.6857 0.5402 0.8253 IR Inten -- 1.2853 13.5165 1.0510 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.06 -0.02 0.01 0.00 0.02 0.02 0.07 2 6 0.03 -0.08 0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 3 6 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 4 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 0.03 0.09 5 6 -0.03 -0.08 -0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 6 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 7 1 -0.51 -0.18 -0.28 0.24 0.06 0.09 0.18 -0.01 0.15 8 1 -0.14 0.03 0.19 0.06 -0.08 -0.02 -0.11 0.00 0.19 9 1 -0.03 0.03 -0.11 0.03 0.08 0.07 -0.02 0.02 -0.05 10 1 0.05 0.01 0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 11 1 0.51 -0.18 0.28 0.24 -0.06 0.09 -0.18 -0.01 -0.15 12 1 0.03 0.03 0.11 0.03 -0.08 0.07 0.02 0.02 0.05 13 1 0.14 0.03 -0.19 0.06 0.08 -0.02 0.11 0.00 -0.19 14 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 15 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 16 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 0.01 0.02 17 1 -0.02 0.07 -0.02 -0.38 0.09 -0.28 0.41 -0.16 0.32 18 1 0.02 0.07 0.02 -0.39 -0.09 -0.28 -0.41 -0.16 -0.32 19 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 20 6 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 21 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.8229 984.7339 996.9705 Red. masses -- 1.3211 1.4575 2.0554 Frc consts -- 0.7427 0.8327 1.2037 IR Inten -- 0.0525 2.7410 0.1086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 2 6 0.07 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 3 6 -0.02 0.00 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 4 6 -0.02 0.00 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 5 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 6 6 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 7 1 -0.37 -0.06 -0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 8 1 0.03 -0.15 0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 9 1 0.04 0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 10 1 0.20 0.00 0.13 0.41 -0.04 0.39 -0.02 -0.11 -0.11 11 1 -0.37 0.06 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 12 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 13 1 0.03 0.15 0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 14 1 0.20 0.00 0.13 -0.41 -0.04 -0.39 0.02 -0.11 0.11 15 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 16 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 0.01 0.04 17 1 -0.26 0.17 -0.23 0.24 -0.13 0.22 0.28 -0.11 0.22 18 1 -0.26 -0.17 -0.23 -0.24 -0.13 -0.22 -0.28 -0.11 -0.22 19 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 20 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 21 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.0420 1064.2872 1068.9273 Red. masses -- 1.6387 2.0711 2.1201 Frc consts -- 1.0829 1.3822 1.4272 IR Inten -- 0.0555 1.8989 19.0868 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 2 6 -0.06 -0.03 -0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 3 6 -0.02 0.00 0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 4 6 0.02 0.00 -0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 5 6 0.06 -0.03 0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 6 6 -0.13 0.00 0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 7 1 0.17 0.03 0.17 0.30 0.08 -0.41 0.06 0.00 0.06 8 1 -0.21 0.05 0.24 -0.04 0.18 0.08 -0.03 0.04 0.02 9 1 0.01 0.11 -0.45 -0.01 0.18 0.08 0.01 0.07 -0.14 10 1 0.13 0.15 -0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 11 1 -0.17 0.03 -0.17 0.30 -0.08 -0.41 -0.06 0.00 -0.06 12 1 -0.01 0.11 0.45 -0.01 -0.18 0.08 -0.01 0.07 0.14 13 1 0.21 0.04 -0.24 -0.04 -0.18 0.08 0.03 0.04 -0.02 14 1 -0.13 0.15 0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 15 6 0.00 0.00 0.04 0.01 -0.01 -0.04 0.08 -0.03 -0.08 16 6 0.00 0.00 -0.04 0.01 0.01 -0.04 -0.08 -0.03 0.08 17 1 -0.22 -0.03 -0.04 0.12 -0.17 0.15 0.46 0.38 -0.23 18 1 0.22 -0.03 0.04 0.12 0.17 0.15 -0.46 0.38 0.23 19 6 0.00 0.00 -0.03 0.00 -0.01 0.01 -0.03 -0.03 0.05 20 6 0.00 0.00 0.03 0.00 0.01 0.01 0.03 -0.03 -0.05 21 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 22 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 -0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 31 32 33 A A A Frequencies -- 1096.0885 1099.4761 1101.8887 Red. masses -- 1.1754 5.0925 1.6981 Frc consts -- 0.8320 3.6271 1.2148 IR Inten -- 3.2158 2.8694 9.4668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 2 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 3 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 4 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 5 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.06 0.08 0.08 6 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 7 1 0.13 0.01 -0.04 -0.15 0.00 0.09 0.15 0.11 -0.02 8 1 0.00 0.11 -0.04 0.00 -0.10 0.04 -0.12 -0.17 0.27 9 1 -0.02 -0.03 0.03 0.01 0.00 -0.01 -0.07 -0.26 0.12 10 1 -0.01 0.00 -0.01 0.01 -0.03 0.02 -0.15 -0.36 0.20 11 1 0.13 -0.01 -0.04 -0.15 0.00 0.09 -0.15 0.11 0.02 12 1 -0.02 0.03 0.03 0.01 0.00 -0.01 0.07 -0.26 -0.12 13 1 0.01 -0.11 -0.05 0.00 0.10 0.04 0.12 -0.17 -0.27 14 1 -0.01 -0.01 -0.01 0.01 0.03 0.02 0.15 -0.36 -0.20 15 6 -0.05 0.03 0.03 0.23 -0.01 -0.19 0.04 -0.02 0.01 16 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 -0.04 -0.02 -0.01 17 1 0.32 0.56 -0.22 0.36 0.23 -0.33 -0.11 0.09 -0.14 18 1 0.32 -0.56 -0.22 0.36 -0.23 -0.33 0.11 0.09 0.14 19 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 20 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 21 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 -0.01 0.00 22 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 -0.01 0.00 23 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 0.03 0.00 34 35 36 A A A Frequencies -- 1160.7148 1167.4031 1182.4322 Red. masses -- 1.1582 1.1565 1.2207 Frc consts -- 0.9194 0.9286 1.0056 IR Inten -- 1.3303 3.2236 0.6593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 2 6 0.03 0.03 0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 3 6 0.03 0.03 -0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 4 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 5 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 6 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 7 1 -0.12 0.02 0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 8 1 0.09 0.39 -0.29 0.01 0.51 -0.17 -0.05 -0.10 0.11 9 1 -0.09 -0.35 0.29 -0.07 -0.41 0.08 0.02 0.08 0.01 10 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 11 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 12 1 -0.09 0.35 0.29 0.07 -0.41 -0.08 0.02 -0.08 0.01 13 1 0.09 -0.39 -0.29 -0.01 0.51 0.17 -0.05 0.10 0.11 14 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 15 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 17 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 0.08 0.03 0.02 18 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 19 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1198.6939 1203.3337 1208.2741 Red. masses -- 1.4813 1.5110 2.0196 Frc consts -- 1.2540 1.2891 1.7372 IR Inten -- 92.6696 0.8847 162.2381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 2 6 -0.01 0.01 0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 3 6 0.00 -0.02 0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 4 6 0.00 -0.02 -0.01 -0.07 0.05 0.04 0.00 0.01 0.01 5 6 0.01 0.01 -0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 6 6 0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 7 1 -0.31 0.01 0.47 0.11 -0.10 -0.22 0.25 -0.02 -0.42 8 1 0.01 0.04 -0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 9 1 0.03 0.18 -0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 10 1 -0.11 -0.27 0.09 0.21 0.55 -0.10 0.10 0.26 -0.09 11 1 0.31 0.01 -0.47 0.11 0.10 -0.22 -0.25 -0.02 0.42 12 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 13 1 -0.01 0.04 0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 14 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 -0.10 0.26 0.09 15 6 -0.01 0.02 0.02 0.02 0.01 0.00 -0.01 0.03 0.02 16 6 0.01 0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 17 1 -0.11 -0.12 0.08 -0.07 -0.01 -0.03 -0.21 -0.21 0.11 18 1 0.11 -0.12 -0.08 -0.07 0.01 -0.03 0.21 -0.21 -0.11 19 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 20 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 21 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 22 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 40 41 42 A A A Frequencies -- 1242.7895 1303.9545 1335.8379 Red. masses -- 1.1066 2.6319 1.3206 Frc consts -- 1.0070 2.6366 1.3885 IR Inten -- 3.1825 0.0580 0.0012 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 2 6 0.01 -0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 3 6 -0.02 0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 4 6 -0.02 -0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 5 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 6 6 0.00 -0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 7 1 -0.12 -0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 8 1 0.07 0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 9 1 0.06 0.40 -0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 10 1 -0.03 -0.04 0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 11 1 -0.12 0.01 0.23 0.03 0.00 0.00 0.20 0.02 -0.31 12 1 0.06 -0.40 -0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 13 1 0.07 -0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 14 1 -0.03 0.04 0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 15 6 0.01 0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 16 6 0.01 -0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 17 1 -0.05 0.00 -0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 18 1 -0.05 0.00 -0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 19 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5006 1401.2889 1409.7352 Red. masses -- 8.1419 1.1166 3.5083 Frc consts -- 9.2884 1.2919 4.1079 IR Inten -- 220.8099 5.3862 1.5108 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.01 -0.06 -0.03 0.03 0.29 -0.12 2 6 -0.01 0.00 0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 3 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 4 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 5 6 -0.01 0.00 0.01 0.00 0.02 0.02 0.01 0.09 0.04 6 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 7 1 -0.01 0.01 0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 8 1 0.10 -0.08 -0.05 -0.35 0.25 0.19 -0.08 -0.18 0.19 9 1 -0.06 -0.04 -0.13 0.23 0.24 0.39 -0.05 -0.27 0.27 10 1 0.00 0.00 -0.02 0.03 0.06 -0.02 0.04 0.11 0.01 11 1 -0.01 -0.01 0.02 0.00 0.02 0.01 -0.14 0.07 0.35 12 1 -0.06 0.04 -0.13 -0.23 0.24 -0.40 -0.05 0.27 0.27 13 1 0.10 0.08 -0.05 0.35 0.25 -0.19 -0.07 0.19 0.19 14 1 0.00 0.00 -0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 15 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.23 -0.25 0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 18 1 -0.23 0.25 0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 19 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.0204 1442.5206 1470.7630 Red. masses -- 1.1217 2.2912 6.0565 Frc consts -- 1.3233 2.8090 7.7190 IR Inten -- 3.2069 2.8897 95.2828 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 0.00 0.06 2 6 0.00 -0.01 0.00 0.02 0.08 -0.08 0.02 -0.06 -0.18 3 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 -0.07 0.15 0.06 4 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 -0.07 -0.15 0.06 5 6 0.00 0.01 0.00 -0.02 0.08 0.08 0.02 0.06 -0.18 6 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 0.00 0.06 7 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 0.13 -0.01 0.11 8 1 -0.35 0.25 0.19 0.15 0.28 -0.23 -0.04 -0.19 0.16 9 1 0.23 0.24 0.40 -0.02 0.33 -0.32 -0.03 -0.11 0.08 10 1 -0.01 0.00 0.01 0.11 0.24 -0.07 0.00 -0.06 0.06 11 1 0.00 0.01 -0.01 0.05 0.07 -0.03 0.13 0.01 0.11 12 1 0.23 -0.24 0.40 0.02 0.33 0.32 -0.03 0.11 0.08 13 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 -0.04 0.19 0.16 14 1 -0.01 0.00 0.01 -0.11 0.24 0.07 0.00 0.06 0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 17 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.37 0.07 0.07 18 1 -0.02 0.01 0.01 0.02 0.00 0.01 -0.37 -0.07 0.07 19 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 20 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1545.0005 1666.5144 1691.5298 Red. masses -- 4.5944 9.5882 8.3971 Frc consts -- 6.4616 15.6893 14.1560 IR Inten -- 1.8394 14.4241 17.1232 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.08 0.00 0.02 0.02 0.03 0.01 -0.08 2 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 -0.26 0.13 0.31 3 6 0.09 0.23 -0.08 -0.14 0.44 0.11 0.25 -0.19 -0.23 4 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 -0.25 -0.19 0.23 5 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 0.26 0.13 -0.31 6 6 0.03 -0.03 -0.08 0.00 -0.02 0.02 -0.03 0.01 0.08 7 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 0.04 0.15 -0.13 8 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 0.03 0.01 -0.04 9 1 0.03 0.12 -0.13 0.01 -0.08 0.11 -0.01 0.05 -0.15 10 1 0.26 0.15 -0.23 0.08 -0.02 -0.01 0.02 0.31 0.03 11 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 -0.04 0.15 0.13 12 1 0.03 -0.12 -0.13 0.01 0.08 0.11 0.01 0.05 0.15 13 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 -0.03 0.01 0.04 14 1 0.26 -0.15 -0.23 0.08 0.02 -0.01 -0.02 0.31 -0.03 15 6 0.01 0.07 0.00 0.01 -0.33 0.03 0.01 0.00 0.01 16 6 0.01 -0.07 0.00 0.01 0.33 0.03 -0.01 0.00 -0.01 17 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 0.01 0.00 0.00 18 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.5061 2175.8994 2981.6142 Red. masses -- 13.1566 12.8712 1.0870 Frc consts -- 34.1361 35.9043 5.6936 IR Inten -- 632.2697 202.2907 0.0404 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 -0.06 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 7 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.33 0.18 0.38 9 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 13 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.33 0.18 -0.38 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 16 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 17 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 18 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 19 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 20 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 21 8 0.15 -0.34 -0.11 -0.13 0.31 0.10 0.00 0.00 0.00 22 8 -0.15 -0.34 0.11 -0.13 -0.31 0.10 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3004.3346 3072.3808 3073.6198 Red. masses -- 1.0940 1.0478 1.0516 Frc consts -- 5.8181 5.8273 5.8533 IR Inten -- 17.2062 11.7457 4.7299 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 -0.31 -0.14 -0.31 9 1 0.39 -0.16 -0.14 0.50 -0.18 -0.13 0.50 -0.18 -0.13 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.39 0.16 -0.14 0.50 0.18 -0.14 -0.49 -0.17 0.13 13 1 0.34 -0.19 0.39 -0.30 0.14 -0.30 0.31 -0.14 0.31 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1494 3166.3272 3187.0210 Red. masses -- 1.0789 1.0781 1.0773 Frc consts -- 6.3682 6.3681 6.4470 IR Inten -- 57.7929 4.6424 32.3441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.03 0.04 4 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 -0.03 -0.04 5 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.66 -0.06 -0.11 0.70 -0.07 -0.02 0.10 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.06 -0.06 -0.07 -0.08 0.07 0.09 -0.39 0.35 0.46 11 1 0.11 0.71 0.07 -0.10 -0.65 -0.06 0.02 0.10 0.01 12 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.06 -0.05 0.07 -0.08 -0.08 0.10 0.39 0.35 -0.46 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 18 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3197.2293 3224.2172 3230.3122 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5426 6.6185 6.6835 IR Inten -- 59.1181 46.2587 82.8788 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.14 -0.01 0.00 0.02 0.00 0.00 -0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.38 -0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 0.01 11 1 -0.02 -0.14 -0.01 0.00 0.02 0.00 0.00 0.02 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 15 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 16 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 17 1 -0.01 0.02 0.02 -0.24 0.41 0.52 -0.23 0.42 0.52 18 1 -0.01 -0.02 0.02 0.24 0.42 -0.52 -0.23 -0.41 0.52 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.295612048.017822670.88617 X 1.00000 -0.00001 -0.00236 Y 0.00001 1.00000 -0.00004 Z 0.00236 0.00004 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 0.04229 0.03243 Rotational constants (GHZ): 1.22000 0.88121 0.67571 1 imaginary frequencies ignored. Zero-point vibrational energy 486521.9 (Joules/Mol) 116.28154 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 86.34 178.36 200.55 241.21 314.34 (Kelvin) 337.81 369.96 517.08 562.06 642.24 720.01 798.42 837.31 865.68 970.19 1004.27 1056.39 1110.22 1154.66 1179.27 1262.93 1283.17 1397.23 1405.43 1416.81 1434.42 1523.72 1531.27 1537.95 1577.02 1581.90 1585.37 1670.01 1679.63 1701.25 1724.65 1731.33 1738.43 1788.09 1876.10 1921.97 2002.06 2016.14 2028.29 2035.90 2075.46 2116.10 2222.91 2397.74 2433.73 3019.28 3130.63 4289.87 4322.56 4420.47 4422.25 4553.94 4555.63 4585.41 4600.09 4638.92 4647.69 Zero-point correction= 0.185306 (Hartree/Particle) Thermal correction to Energy= 0.195310 Thermal correction to Enthalpy= 0.196254 Thermal correction to Gibbs Free Energy= 0.149532 Sum of electronic and zero-point Energies= 0.134888 Sum of electronic and thermal Energies= 0.144891 Sum of electronic and thermal Enthalpies= 0.145836 Sum of electronic and thermal Free Energies= 0.099113 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.559 39.243 98.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.471 Vibrational 120.781 33.282 26.427 Vibration 1 0.597 1.973 4.457 Vibration 2 0.610 1.929 3.038 Vibration 3 0.615 1.914 2.812 Vibration 4 0.624 1.882 2.462 Vibration 5 0.646 1.813 1.972 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.751 1.681 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.369 0.807 Vibration 11 0.856 1.249 0.657 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.166116D-68 -68.779589 -158.370856 Total V=0 0.285278D+17 16.455268 37.889655 Vib (Bot) 0.174674D-82 -82.757773 -190.556814 Vib (Bot) 1 0.344135D+01 0.536728 1.235863 Vib (Bot) 2 0.164694D+01 0.216679 0.498922 Vib (Bot) 3 0.145897D+01 0.164045 0.377728 Vib (Bot) 4 0.120297D+01 0.080254 0.184791 Vib (Bot) 5 0.905955D+00 -0.042893 -0.098766 Vib (Bot) 6 0.837103D+00 -0.077221 -0.177808 Vib (Bot) 7 0.756424D+00 -0.121235 -0.279153 Vib (Bot) 8 0.510219D+00 -0.292244 -0.672916 Vib (Bot) 9 0.459349D+00 -0.337857 -0.777945 Vib (Bot) 10 0.385297D+00 -0.414205 -0.953742 Vib (Bot) 11 0.328294D+00 -0.483737 -1.113846 Vib (Bot) 12 0.281455D+00 -0.550591 -1.267783 Vib (Bot) 13 0.261329D+00 -0.582812 -1.341973 Vib (Bot) 14 0.247743D+00 -0.605998 -1.395363 Vib (V=0) 0.299974D+03 2.477084 5.703697 Vib (V=0) 1 0.397748D+01 0.599608 1.380648 Vib (V=0) 2 0.222117D+01 0.346582 0.798034 Vib (V=0) 3 0.204227D+01 0.310112 0.714060 Vib (V=0) 4 0.180274D+01 0.255933 0.589307 Vib (V=0) 5 0.153477D+01 0.186044 0.428382 Vib (V=0) 6 0.147506D+01 0.168810 0.388699 Vib (V=0) 7 0.140674D+01 0.148214 0.341275 Vib (V=0) 8 0.121437D+01 0.084351 0.194225 Vib (V=0) 9 0.117897D+01 0.071503 0.164642 Vib (V=0) 10 0.113123D+01 0.053552 0.123307 Vib (V=0) 11 0.109814D+01 0.040659 0.093622 Vib (V=0) 12 0.107377D+01 0.030913 0.071180 Vib (V=0) 13 0.106417D+01 0.027013 0.062200 Vib (V=0) 14 0.105801D+01 0.024490 0.056391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101828D+07 6.007868 13.833628 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110489 0.000052645 -0.000020630 2 6 -0.000115281 0.000181802 -0.000133328 3 6 -0.000000723 0.000417404 -0.000161770 4 6 -0.000014318 -0.000425290 -0.000156796 5 6 -0.000086696 -0.000183283 -0.000113168 6 6 -0.000134690 -0.000059523 -0.000043601 7 1 -0.000008610 0.000017860 0.000056464 8 1 0.000027155 0.000059507 0.000061217 9 1 0.000002625 0.000068388 0.000072137 10 1 0.000113912 0.000001155 0.000009857 11 1 -0.000008042 -0.000006200 0.000049984 12 1 0.000001455 -0.000055536 0.000082925 13 1 0.000031539 -0.000067986 0.000048950 14 1 0.000115605 -0.000000474 0.000007780 15 6 0.000079312 -0.000168756 0.000163313 16 6 0.000055020 0.000160726 0.000134063 17 1 -0.000013633 0.000040370 0.000003575 18 1 0.000012932 -0.000034903 0.000014996 19 6 0.000053974 -0.000007116 -0.000006750 20 6 0.000037808 0.000025408 -0.000005409 21 8 -0.000036817 -0.000051665 -0.000025142 22 8 -0.000034484 0.000034296 -0.000021934 23 8 0.000032447 0.000001172 -0.000016730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425290 RMS 0.000104765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000414931 RMS 0.000033279 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 --- -0.02781 0.00030 0.00105 0.00232 0.00281 Eigenvalues --- 0.00282 0.00344 0.00362 0.00615 0.00674 Eigenvalues --- 0.00740 0.00757 0.00766 0.00891 0.01007 Eigenvalues --- 0.01021 0.01104 0.01145 0.01297 0.01358 Eigenvalues --- 0.01439 0.01485 0.01577 0.01760 0.01901 Eigenvalues --- 0.01996 0.02193 0.02703 0.02910 0.02968 Eigenvalues --- 0.03177 0.03459 0.03701 0.03973 0.05121 Eigenvalues --- 0.05334 0.05532 0.05877 0.07395 0.10272 Eigenvalues --- 0.11792 0.13355 0.14392 0.19872 0.21131 Eigenvalues --- 0.23036 0.23884 0.24624 0.25434 0.25858 Eigenvalues --- 0.26791 0.27337 0.28921 0.32230 0.33303 Eigenvalues --- 0.34048 0.35690 0.37108 0.37148 0.41845 Eigenvalues --- 0.60211 0.91403 0.92165 Eigenvectors required to have negative eigenvalues: R21 R8 R31 R27 R23 1 0.31337 0.31207 0.20109 0.19949 0.17742 R10 R5 R26 R9 R22 1 0.17614 0.15869 0.15868 0.14841 0.14632 Angle between quadratic step and forces= 76.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043217 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81497 0.00011 0.00000 0.00028 0.00028 2.81524 R2 2.87601 0.00026 0.00000 0.00031 0.00031 2.87632 R3 2.12783 0.00008 0.00000 0.00032 0.00032 2.12815 R4 2.12403 0.00001 0.00000 0.00005 0.00005 2.12409 R5 5.35646 0.00000 0.00000 -0.00125 -0.00125 5.35521 R6 2.63523 0.00011 0.00000 -0.00024 -0.00024 2.63499 R7 2.08296 -0.00001 0.00000 -0.00001 -0.00001 2.08295 R8 4.10021 -0.00003 0.00000 0.00124 0.00124 4.10146 R9 4.58087 -0.00004 0.00000 -0.00118 -0.00118 4.57969 R10 5.34316 -0.00001 0.00000 0.00227 0.00227 5.34543 R11 2.63832 0.00041 0.00000 0.00117 0.00117 2.63949 R12 2.07764 0.00006 0.00000 0.00009 0.00009 2.07773 R13 4.97870 0.00003 0.00000 0.00089 0.00089 4.97959 R14 4.99759 -0.00002 0.00000 -0.00155 -0.00155 4.99605 R15 2.63523 0.00010 0.00000 -0.00024 -0.00024 2.63499 R16 2.07765 0.00006 0.00000 0.00008 0.00008 2.07773 R17 4.97899 0.00003 0.00000 0.00060 0.00060 4.97959 R18 4.99688 -0.00002 0.00000 -0.00083 -0.00083 4.99605 R19 2.81499 0.00011 0.00000 0.00026 0.00026 2.81524 R20 2.08298 -0.00001 0.00000 -0.00004 -0.00004 2.08295 R21 4.10071 -0.00002 0.00000 0.00074 0.00074 4.10146 R22 4.58041 -0.00004 0.00000 -0.00071 -0.00071 4.57969 R23 5.34384 -0.00001 0.00000 0.00159 0.00159 5.34543 R24 2.12405 0.00001 0.00000 0.00003 0.00003 2.12409 R25 2.12782 0.00008 0.00000 0.00033 0.00033 2.12815 R26 5.35689 -0.00001 0.00000 -0.00169 -0.00169 5.35521 R27 4.83560 0.00002 0.00000 0.00245 0.00245 4.83804 R28 4.56554 0.00000 0.00000 0.00050 0.00050 4.56604 R29 5.08607 -0.00001 0.00000 0.00301 0.00301 5.08908 R30 5.21172 0.00000 0.00000 0.00024 0.00024 5.21196 R31 4.83618 0.00001 0.00000 0.00187 0.00187 4.83805 R32 4.56616 0.00000 0.00000 -0.00012 -0.00012 4.56604 R33 5.08724 -0.00001 0.00000 0.00184 0.00184 5.08908 R34 5.21201 0.00000 0.00000 -0.00005 -0.00005 5.21196 R35 2.66488 0.00019 0.00000 -0.00016 -0.00016 2.66472 R36 2.06475 0.00002 0.00000 -0.00007 -0.00007 2.06467 R37 2.81239 -0.00003 0.00000 -0.00011 -0.00011 2.81227 R38 2.06476 0.00003 0.00000 -0.00008 -0.00008 2.06467 R39 2.81240 -0.00002 0.00000 -0.00013 -0.00013 2.81227 R40 2.30650 -0.00001 0.00000 -0.00003 -0.00003 2.30648 R41 2.66385 0.00002 0.00000 -0.00002 -0.00002 2.66382 R42 2.30652 -0.00002 0.00000 -0.00004 -0.00004 2.30648 R43 2.66380 0.00002 0.00000 0.00002 0.00002 2.66382 A1 1.98102 0.00001 0.00000 0.00024 0.00024 1.98125 A2 1.87335 -0.00001 0.00000 -0.00036 -0.00036 1.87300 A3 1.92383 0.00000 0.00000 0.00032 0.00032 1.92416 A4 1.90519 0.00002 0.00000 -0.00005 -0.00006 1.90514 A5 1.91978 -0.00002 0.00000 0.00053 0.00053 1.92031 A6 1.55117 -0.00001 0.00000 -0.00013 -0.00013 1.55104 A7 1.85581 -0.00001 0.00000 -0.00078 -0.00078 1.85503 A8 2.71570 -0.00001 0.00000 0.00045 0.00045 2.71615 A9 1.42140 0.00001 0.00000 0.00026 0.00026 1.42167 A10 2.08894 0.00001 0.00000 0.00012 0.00012 2.08907 A11 2.02258 -0.00001 0.00000 -0.00049 -0.00049 2.02209 A12 2.20336 -0.00001 0.00000 -0.00103 -0.00103 2.20233 A13 1.38694 -0.00002 0.00000 -0.00078 -0.00078 1.38616 A14 2.10227 0.00001 0.00000 0.00054 0.00054 2.10281 A15 2.15605 -0.00001 0.00000 -0.00034 -0.00034 2.15571 A16 1.41599 0.00003 0.00000 0.00100 0.00100 1.41699 A17 1.49060 0.00002 0.00000 0.00043 0.00043 1.49103 A18 0.87214 0.00001 0.00000 -0.00016 -0.00016 0.87198 A19 2.06135 -0.00002 0.00000 0.00017 0.00017 2.06152 A20 2.10708 0.00002 0.00000 0.00072 0.00071 2.10780 A21 2.10185 0.00000 0.00000 -0.00056 -0.00056 2.10129 A22 1.57352 -0.00002 0.00000 -0.00019 -0.00019 1.57333 A23 1.81881 -0.00002 0.00000 -0.00016 -0.00016 1.81865 A24 2.01861 0.00004 0.00000 0.00209 0.00209 2.02069 A25 1.60205 0.00004 0.00000 0.00207 0.00207 1.60413 A26 2.06133 -0.00002 0.00000 0.00019 0.00019 2.06152 A27 2.10185 0.00000 0.00000 -0.00056 -0.00056 2.10129 A28 1.57341 -0.00002 0.00000 -0.00008 -0.00008 1.57333 A29 1.81876 -0.00002 0.00000 -0.00011 -0.00011 1.81865 A30 2.10710 0.00002 0.00000 0.00070 0.00070 2.10780 A31 2.01860 0.00004 0.00000 0.00209 0.00209 2.02069 A32 1.60203 0.00004 0.00000 0.00209 0.00209 1.60413 A33 2.08894 0.00001 0.00000 0.00013 0.00013 2.08907 A34 2.10232 0.00000 0.00000 0.00049 0.00049 2.10281 A35 2.15590 -0.00001 0.00000 -0.00019 -0.00019 2.15571 A36 2.02253 -0.00001 0.00000 -0.00044 -0.00044 2.02209 A37 2.20342 -0.00002 0.00000 -0.00109 -0.00109 2.20233 A38 1.38703 -0.00002 0.00000 -0.00087 -0.00087 1.38616 A39 1.41609 0.00003 0.00000 0.00089 0.00089 1.41699 A40 1.49064 0.00002 0.00000 0.00039 0.00039 1.49103 A41 0.87212 0.00000 0.00000 -0.00014 -0.00014 0.87198 A42 1.98100 0.00001 0.00000 0.00025 0.00025 1.98125 A43 1.91986 -0.00002 0.00000 0.00045 0.00045 1.92031 A44 1.90515 0.00002 0.00000 -0.00001 -0.00001 1.90514 A45 1.55101 -0.00001 0.00000 0.00003 0.00003 1.55104 A46 1.92359 0.00000 0.00000 0.00056 0.00056 1.92416 A47 1.87356 -0.00001 0.00000 -0.00056 -0.00056 1.87300 A48 1.85582 -0.00001 0.00000 -0.00079 -0.00079 1.85503 A49 1.42125 0.00001 0.00000 0.00041 0.00041 1.42167 A50 2.71597 -0.00001 0.00000 0.00018 0.00018 2.71615 A51 1.86468 -0.00002 0.00000 -0.00031 -0.00031 1.86438 A52 2.19547 -0.00001 0.00000 -0.00014 -0.00014 2.19533 A53 1.95604 -0.00002 0.00000 -0.00063 -0.00063 1.95541 A54 0.84452 -0.00001 0.00000 -0.00033 -0.00033 0.84420 A55 1.86483 -0.00002 0.00000 -0.00045 -0.00045 1.86438 A56 2.19565 -0.00001 0.00000 -0.00032 -0.00032 2.19533 A57 1.95602 -0.00002 0.00000 -0.00061 -0.00061 1.95541 A58 0.84439 0.00000 0.00000 -0.00019 -0.00019 0.84420 A59 0.94444 0.00004 0.00000 0.00018 0.00018 0.94462 A60 0.86244 0.00001 0.00000 -0.00015 -0.00015 0.86229 A61 1.56807 0.00002 0.00000 0.00019 0.00019 1.56826 A62 2.28557 0.00003 0.00000 0.00035 0.00035 2.28593 A63 1.87490 0.00003 0.00000 0.00026 0.00026 1.87516 A64 0.83691 0.00002 0.00000 -0.00001 -0.00001 0.83690 A65 1.59043 0.00001 0.00000 0.00013 0.00013 1.59055 A66 2.10127 0.00002 0.00000 -0.00034 -0.00034 2.10093 A67 1.38309 -0.00001 0.00000 0.00025 0.00025 1.38333 A68 2.31606 0.00002 0.00000 0.00002 0.00002 2.31608 A69 1.30359 0.00000 0.00000 -0.00027 -0.00027 1.30332 A70 1.56399 0.00001 0.00000 0.00028 0.00028 1.56427 A71 2.19899 0.00000 0.00000 -0.00021 -0.00021 2.19878 A72 1.86721 -0.00002 0.00000 0.00005 0.00005 1.86726 A73 2.10135 0.00001 0.00000 0.00021 0.00021 2.10155 A74 0.94451 0.00004 0.00000 0.00011 0.00011 0.94462 A75 0.83700 0.00002 0.00000 -0.00010 -0.00010 0.83690 A76 1.59058 0.00001 0.00000 -0.00003 -0.00003 1.59055 A77 2.10179 0.00001 0.00000 -0.00086 -0.00086 2.10093 A78 1.38292 0.00000 0.00000 0.00042 0.00042 1.38333 A79 1.87508 0.00003 0.00000 0.00009 0.00009 1.87516 A80 0.86250 0.00002 0.00000 -0.00021 -0.00021 0.86229 A81 1.56819 0.00002 0.00000 0.00008 0.00008 1.56826 A82 2.28547 0.00003 0.00000 0.00045 0.00045 2.28592 A83 2.31629 0.00003 0.00000 -0.00020 -0.00020 2.31608 A84 1.30395 0.00000 0.00000 -0.00063 -0.00063 1.30332 A85 1.56389 0.00001 0.00000 0.00037 0.00037 1.56427 A86 2.19886 0.00000 0.00000 -0.00008 -0.00008 2.19878 A87 1.86720 -0.00002 0.00000 0.00006 0.00006 1.86726 A88 2.10118 0.00001 0.00000 0.00037 0.00037 2.10155 A89 0.83267 0.00003 0.00000 0.00004 0.00004 0.83271 A90 1.84280 0.00001 0.00000 0.00083 0.00083 1.84363 A91 2.06122 0.00002 0.00000 0.00001 0.00001 2.06123 A92 1.61201 0.00001 0.00000 -0.00023 -0.00023 1.61178 A93 2.35335 0.00001 0.00000 0.00022 0.00022 2.35357 A94 1.90339 0.00001 0.00000 -0.00009 -0.00009 1.90330 A95 2.02644 -0.00002 0.00000 -0.00013 -0.00013 2.02631 A96 0.83286 0.00003 0.00000 -0.00015 -0.00015 0.83271 A97 1.84253 0.00001 0.00000 0.00109 0.00109 1.84362 A98 2.06145 0.00002 0.00000 -0.00022 -0.00022 2.06123 A99 1.61219 0.00001 0.00000 -0.00041 -0.00041 1.61178 A100 2.35328 0.00002 0.00000 0.00029 0.00029 2.35357 A101 1.90340 0.00000 0.00000 -0.00010 -0.00010 1.90330 A102 2.02651 -0.00002 0.00000 -0.00019 -0.00019 2.02631 A103 0.85650 0.00004 0.00000 0.00046 0.00046 0.85697 A104 1.76055 0.00004 0.00000 0.00031 0.00031 1.76086 A105 1.76037 0.00004 0.00000 0.00049 0.00049 1.76086 A106 1.88345 0.00003 0.00000 0.00006 0.00006 1.88351 D1 -0.57480 -0.00001 0.00000 0.00095 0.00095 -0.57385 D2 2.95633 -0.00001 0.00000 0.00036 0.00036 2.95668 D3 1.24182 -0.00003 0.00000 0.00000 0.00000 1.24182 D4 1.56734 -0.00002 0.00000 0.00014 0.00014 1.56748 D5 1.53196 0.00002 0.00000 0.00079 0.00079 1.53274 D6 -1.22010 0.00001 0.00000 0.00019 0.00019 -1.21991 D7 -2.93461 -0.00001 0.00000 -0.00017 -0.00017 -2.93478 D8 -2.60909 0.00000 0.00000 -0.00003 -0.00003 -2.60911 D9 -2.73713 0.00000 0.00000 -0.00017 -0.00017 -2.73730 D10 0.79400 0.00000 0.00000 -0.00076 -0.00076 0.79324 D11 -0.92051 -0.00002 0.00000 -0.00112 -0.00112 -0.92163 D12 -0.59499 -0.00001 0.00000 -0.00098 -0.00098 -0.59597 D13 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D14 -2.16434 0.00000 0.00000 -0.00120 -0.00120 -2.16554 D15 2.08887 0.00001 0.00000 -0.00049 -0.00049 2.08838 D16 -0.76009 0.00001 0.00000 -0.00078 -0.00078 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ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 19:23:09 2011.