Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8096. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Nov-2016 ****************************************** %chk=H:\Trans_states_complab\ex2_exoII_TSopt_B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.23137 0.6658 0.39351 H -3.02148 1.26366 0.8548 C -2.23087 -0.66735 0.3934 H -3.02052 -1.26588 0.8546 C -1.13617 -1.46567 -0.25409 C -0.05549 -0.69817 -0.92834 H 0.46467 -1.2461 -1.71863 C -0.05574 0.69843 -0.92801 H 0.46359 1.24683 -1.71857 C -1.13729 1.46504 -0.25382 O -1.15945 -2.67942 -0.22592 O -1.16153 2.67876 -0.22569 C 1.46397 -1.15711 0.50742 C 2.53494 -0.70482 -0.28962 C 2.53428 0.70623 -0.28992 C 1.46269 1.15787 0.5068 H 1.22803 -2.18357 0.73812 H 3.18613 -1.32896 -0.87718 H 3.18492 1.33075 -0.87768 H 1.22655 2.18426 0.73776 C 1.05043 0.00035 1.40148 H 0.0032 -0.00017 1.73275 H 1.65653 0.00096 2.33392 Add virtual bond connecting atoms C13 and C6 Dist= 4.04D+00. Add virtual bond connecting atoms C16 and C8 Dist= 4.04D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0929 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3332 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.5016 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0929 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.5016 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4871 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.2143 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0933 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3966 calculate D2E/DX2 analytically ! ! R10 R(6,13) 2.1403 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0934 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.4873 calculate D2E/DX2 analytically ! ! R13 R(8,16) 2.139 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.2143 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.4095 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.0782 calculate D2E/DX2 analytically ! ! R17 R(13,21) 1.5199 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4111 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.0765 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4096 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.0765 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0782 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.52 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0984 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1121 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.1838 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 114.6786 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 122.1369 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.1839 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 122.1367 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 114.6786 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 116.8003 calculate D2E/DX2 analytically ! ! A8 A(3,5,11) 120.4915 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 122.7051 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 114.5072 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 121.055 calculate D2E/DX2 analytically ! ! A12 A(5,6,13) 95.8015 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.094 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 92.2738 calculate D2E/DX2 analytically ! ! A15 A(8,6,13) 102.3803 calculate D2E/DX2 analytically ! ! A16 A(6,8,9) 120.0872 calculate D2E/DX2 analytically ! ! A17 A(6,8,10) 121.0434 calculate D2E/DX2 analytically ! ! A18 A(6,8,16) 102.4052 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 114.497 calculate D2E/DX2 analytically ! ! A20 A(9,8,16) 92.2978 calculate D2E/DX2 analytically ! ! A21 A(10,8,16) 95.8218 calculate D2E/DX2 analytically ! ! A22 A(1,10,8) 116.8022 calculate D2E/DX2 analytically ! ! A23 A(1,10,12) 120.4961 calculate D2E/DX2 analytically ! ! A24 A(8,10,12) 122.6986 calculate D2E/DX2 analytically ! ! A25 A(6,13,14) 95.2375 calculate D2E/DX2 analytically ! ! A26 A(6,13,17) 101.0884 calculate D2E/DX2 analytically ! ! A27 A(6,13,21) 92.1866 calculate D2E/DX2 analytically ! ! A28 A(14,13,17) 126.351 calculate D2E/DX2 analytically ! ! A29 A(14,13,21) 107.1572 calculate D2E/DX2 analytically ! ! A30 A(17,13,21) 122.6559 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 108.7013 calculate D2E/DX2 analytically ! ! A32 A(13,14,18) 125.6065 calculate D2E/DX2 analytically ! ! A33 A(15,14,18) 125.4478 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 108.7017 calculate D2E/DX2 analytically ! ! A35 A(14,15,19) 125.4488 calculate D2E/DX2 analytically ! ! A36 A(16,15,19) 125.6047 calculate D2E/DX2 analytically ! ! A37 A(8,16,15) 95.2615 calculate D2E/DX2 analytically ! ! A38 A(8,16,20) 101.1093 calculate D2E/DX2 analytically ! ! A39 A(8,16,21) 92.2193 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 126.3382 calculate D2E/DX2 analytically ! ! A41 A(15,16,21) 107.1497 calculate D2E/DX2 analytically ! ! A42 A(20,16,21) 122.6463 calculate D2E/DX2 analytically ! ! A43 A(13,21,16) 99.2012 calculate D2E/DX2 analytically ! ! A44 A(13,21,22) 115.8788 calculate D2E/DX2 analytically ! ! A45 A(13,21,23) 110.2025 calculate D2E/DX2 analytically ! ! A46 A(16,21,22) 115.8795 calculate D2E/DX2 analytically ! ! A47 A(16,21,23) 110.1994 calculate D2E/DX2 analytically ! ! A48 A(22,21,23) 105.4709 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0003 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.6744 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -179.6757 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) -0.0009 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,8) -178.419 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,12) 0.957 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,8) 1.282 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,12) -179.342 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -1.2945 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,11) 179.3299 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 178.406 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,11) -0.9697 calculate D2E/DX2 analytically ! ! D13 D(3,5,6,7) -155.3083 calculate D2E/DX2 analytically ! ! D14 D(3,5,6,8) 1.2953 calculate D2E/DX2 analytically ! ! D15 D(3,5,6,13) 109.5198 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,7) 24.0524 calculate D2E/DX2 analytically ! ! D17 D(11,5,6,8) -179.3441 calculate D2E/DX2 analytically ! ! D18 D(11,5,6,13) -71.1196 calculate D2E/DX2 analytically ! ! D19 D(5,6,8,9) -155.267 calculate D2E/DX2 analytically ! ! D20 D(5,6,8,10) -0.0303 calculate D2E/DX2 analytically ! ! D21 D(5,6,8,16) 104.6611 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,9) 0.0493 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,10) 155.286 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,16) -100.0226 calculate D2E/DX2 analytically ! ! D25 D(13,6,8,9) 100.079 calculate D2E/DX2 analytically ! ! D26 D(13,6,8,10) -104.6844 calculate D2E/DX2 analytically ! ! D27 D(13,6,8,16) 0.0071 calculate D2E/DX2 analytically ! ! D28 D(5,6,13,14) 166.8866 calculate D2E/DX2 analytically ! ! D29 D(5,6,13,17) 38.2408 calculate D2E/DX2 analytically ! ! D30 D(5,6,13,21) -85.659 calculate D2E/DX2 analytically ! ! D31 D(7,6,13,14) 51.9695 calculate D2E/DX2 analytically ! ! D32 D(7,6,13,17) -76.6763 calculate D2E/DX2 analytically ! ! D33 D(7,6,13,21) 159.424 calculate D2E/DX2 analytically ! ! D34 D(8,6,13,14) -69.5291 calculate D2E/DX2 analytically ! ! D35 D(8,6,13,17) 161.8251 calculate D2E/DX2 analytically ! ! D36 D(8,6,13,21) 37.9253 calculate D2E/DX2 analytically ! ! D37 D(6,8,10,1) -1.2512 calculate D2E/DX2 analytically ! ! D38 D(6,8,10,12) 179.3876 calculate D2E/DX2 analytically ! ! D39 D(9,8,10,1) 155.2777 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,12) -24.0834 calculate D2E/DX2 analytically ! ! D41 D(16,8,10,1) -109.5157 calculate D2E/DX2 analytically ! ! D42 D(16,8,10,12) 71.1231 calculate D2E/DX2 analytically ! ! D43 D(6,8,16,15) 69.5137 calculate D2E/DX2 analytically ! ! D44 D(6,8,16,20) -161.8406 calculate D2E/DX2 analytically ! ! D45 D(6,8,16,21) -37.9384 calculate D2E/DX2 analytically ! ! D46 D(9,8,16,15) -51.9891 calculate D2E/DX2 analytically ! ! D47 D(9,8,16,20) 76.6566 calculate D2E/DX2 analytically ! ! D48 D(9,8,16,21) -159.4412 calculate D2E/DX2 analytically ! ! D49 D(10,8,16,15) -166.9009 calculate D2E/DX2 analytically ! ! D50 D(10,8,16,20) -38.2551 calculate D2E/DX2 analytically ! ! D51 D(10,8,16,21) 85.647 calculate D2E/DX2 analytically ! ! D52 D(6,13,14,15) 74.9971 calculate D2E/DX2 analytically ! ! D53 D(6,13,14,18) -99.5611 calculate D2E/DX2 analytically ! ! D54 D(17,13,14,15) -177.109 calculate D2E/DX2 analytically ! ! D55 D(17,13,14,18) 8.3328 calculate D2E/DX2 analytically ! ! D56 D(21,13,14,15) -18.9249 calculate D2E/DX2 analytically ! ! D57 D(21,13,14,18) 166.5169 calculate D2E/DX2 analytically ! ! D58 D(6,13,21,16) -67.8624 calculate D2E/DX2 analytically ! ! D59 D(6,13,21,22) 56.8903 calculate D2E/DX2 analytically ! ! D60 D(6,13,21,23) 176.5223 calculate D2E/DX2 analytically ! ! D61 D(14,13,21,16) 28.3026 calculate D2E/DX2 analytically ! ! D62 D(14,13,21,22) 153.0553 calculate D2E/DX2 analytically ! ! D63 D(14,13,21,23) -87.3127 calculate D2E/DX2 analytically ! ! D64 D(17,13,21,16) -172.5217 calculate D2E/DX2 analytically ! ! D65 D(17,13,21,22) -47.769 calculate D2E/DX2 analytically ! ! D66 D(17,13,21,23) 71.863 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,16) -0.0092 calculate D2E/DX2 analytically ! ! D68 D(13,14,15,19) -174.5739 calculate D2E/DX2 analytically ! ! D69 D(18,14,15,16) 174.5598 calculate D2E/DX2 analytically ! ! D70 D(18,14,15,19) -0.0049 calculate D2E/DX2 analytically ! ! D71 D(14,15,16,8) -75.0253 calculate D2E/DX2 analytically ! ! D72 D(14,15,16,20) 177.0389 calculate D2E/DX2 analytically ! ! D73 D(14,15,16,21) 18.9379 calculate D2E/DX2 analytically ! ! D74 D(19,15,16,8) 99.5287 calculate D2E/DX2 analytically ! ! D75 D(19,15,16,20) -8.407 calculate D2E/DX2 analytically ! ! D76 D(19,15,16,21) -166.508 calculate D2E/DX2 analytically ! ! D77 D(8,16,21,13) 67.8938 calculate D2E/DX2 analytically ! ! D78 D(8,16,21,22) -56.8584 calculate D2E/DX2 analytically ! ! D79 D(8,16,21,23) -176.4884 calculate D2E/DX2 analytically ! ! D80 D(15,16,21,13) -28.3062 calculate D2E/DX2 analytically ! ! D81 D(15,16,21,22) -153.0584 calculate D2E/DX2 analytically ! ! D82 D(15,16,21,23) 87.3116 calculate D2E/DX2 analytically ! ! D83 D(20,16,21,13) 172.5983 calculate D2E/DX2 analytically ! ! D84 D(20,16,21,22) 47.8461 calculate D2E/DX2 analytically ! ! D85 D(20,16,21,23) -71.784 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -2.231374 0.665804 0.393512 2 1 0 -3.021483 1.263655 0.854800 3 6 0 -2.230870 -0.667354 0.393404 4 1 0 -3.020523 -1.265879 0.854599 5 6 0 -1.136166 -1.465674 -0.254086 6 6 0 -0.055492 -0.698170 -0.928341 7 1 0 0.464665 -1.246101 -1.718627 8 6 0 -0.055744 0.698429 -0.928010 9 1 0 0.463593 1.246832 -1.718571 10 6 0 -1.137291 1.465042 -0.253815 11 8 0 -1.159449 -2.679422 -0.225920 12 8 0 -1.161525 2.678755 -0.225691 13 6 0 1.463965 -1.157109 0.507419 14 6 0 2.534944 -0.704824 -0.289615 15 6 0 2.534277 0.706227 -0.289915 16 6 0 1.462685 1.157874 0.506798 17 1 0 1.228026 -2.183570 0.738120 18 1 0 3.186133 -1.328963 -0.877182 19 1 0 3.184916 1.330745 -0.877683 20 1 0 1.226547 2.184261 0.737756 21 6 0 1.050432 0.000347 1.401482 22 1 0 0.003200 -0.000166 1.732751 23 1 0 1.656532 0.000958 2.333922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092925 0.000000 3 C 1.333158 2.136996 0.000000 4 H 2.136997 2.529534 1.092925 0.000000 5 C 2.482350 3.497611 1.501644 2.195427 0.000000 6 C 2.888284 3.978122 2.545629 3.506077 1.487124 7 H 3.922389 5.007457 3.472972 4.332253 2.180769 8 C 2.545751 3.506209 2.888368 3.978205 2.510941 9 H 3.472943 4.332237 3.922331 5.007393 3.472986 10 C 1.501610 2.195396 2.482322 3.497581 2.930716 11 O 3.566967 4.492547 2.362186 2.574727 1.214298 12 O 2.362194 2.574765 3.566963 4.492554 4.144604 13 C 4.122077 5.108817 3.728896 4.499222 2.726863 14 C 5.006303 6.004871 4.814655 5.699756 3.749294 15 C 4.814575 5.699787 5.006024 6.004575 4.265043 16 C 3.728410 4.498895 4.121488 5.108297 3.770408 17 H 4.495012 5.473144 3.792321 4.348091 2.662565 18 H 5.911272 6.946649 5.603217 6.444038 4.369120 19 H 5.603060 6.444019 5.910905 6.946275 5.184649 20 H 3.792286 4.348215 4.494888 5.473091 4.459618 21 C 3.497011 4.298290 3.496997 4.298265 3.109877 22 H 2.688940 3.393634 2.688877 3.393535 2.719079 23 H 4.395796 5.066165 4.395924 5.066371 4.080191 6 7 8 9 10 6 C 0.000000 7 H 1.093318 0.000000 8 C 1.396599 2.162660 0.000000 9 H 2.162625 2.492933 1.093363 0.000000 10 C 2.510928 3.473073 1.487272 2.180815 0.000000 11 O 2.374337 2.630652 3.622288 4.503081 4.144617 12 O 3.622244 4.503093 2.374383 2.630609 1.214281 13 C 2.140276 2.441680 2.795173 3.425596 3.771165 14 C 2.668028 2.573152 3.014686 3.184552 4.265549 15 C 3.014436 3.183724 2.667477 2.573139 3.749335 16 C 2.794528 3.424567 2.139016 2.440976 2.726309 17 H 2.575058 2.738097 3.567909 4.288047 4.459936 18 H 3.302825 2.849787 3.823960 3.841208 5.185272 19 H 3.823520 3.840194 3.302156 2.849515 4.369064 20 H 3.567620 4.287384 2.574246 2.737593 2.662371 21 C 2.671904 3.410548 2.671606 3.410694 3.109899 22 H 2.751739 3.698285 2.751574 3.698458 2.719191 23 H 3.749955 4.404413 3.749474 4.404317 4.079874 11 12 13 14 15 11 O 0.000000 12 O 5.358177 0.000000 13 C 3.120501 4.705794 0.000000 14 C 4.189467 5.011644 1.409546 0.000000 15 C 5.011020 4.189743 2.292014 1.411051 0.000000 16 C 4.705030 3.120272 2.314983 2.292086 1.409626 17 H 2.622075 5.502826 1.078199 2.225076 3.333778 18 H 4.596952 5.948813 2.216420 1.076490 2.216257 19 H 5.948087 4.597148 3.327100 2.216265 1.076487 20 H 5.502460 2.622145 3.357704 3.333798 2.225051 21 C 3.835775 3.835924 1.519889 2.358146 2.358153 22 H 3.516612 3.516916 2.230200 3.316057 3.316100 23 H 4.654780 4.654424 2.171247 2.855290 2.855234 16 17 18 19 20 16 C 0.000000 17 H 3.357651 0.000000 18 H 3.327166 2.678383 0.000000 19 H 2.216473 4.334818 2.659708 0.000000 20 H 1.078227 4.367831 4.334829 2.678310 0.000000 21 C 1.519961 2.289341 3.394200 3.394197 2.289329 22 H 2.230272 2.693834 4.325334 4.325391 2.694126 23 H 2.171270 2.739044 3.797309 3.797196 2.738511 21 22 23 21 C 0.000000 22 H 1.098378 0.000000 23 H 1.112116 1.759237 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 2.231374 -0.665804 0.393512 2 1 0 3.021483 -1.263655 0.854800 3 6 0 2.230870 0.667354 0.393404 4 1 0 3.020523 1.265879 0.854599 5 6 0 1.136166 1.465674 -0.254086 6 6 0 0.055492 0.698170 -0.928341 7 1 0 -0.464665 1.246101 -1.718627 8 6 0 0.055744 -0.698429 -0.928010 9 1 0 -0.463593 -1.246832 -1.718571 10 6 0 1.137291 -1.465042 -0.253815 11 8 0 1.159449 2.679422 -0.225920 12 8 0 1.161525 -2.678755 -0.225691 13 6 0 -1.463965 1.157109 0.507419 14 6 0 -2.534944 0.704824 -0.289615 15 6 0 -2.534277 -0.706227 -0.289915 16 6 0 -1.462685 -1.157874 0.506798 17 1 0 -1.228026 2.183570 0.738120 18 1 0 -3.186133 1.328963 -0.877182 19 1 0 -3.184916 -1.330745 -0.877683 20 1 0 -1.226547 -2.184261 0.737756 21 6 0 -1.050432 -0.000347 1.401482 22 1 0 -0.003200 0.000166 1.732751 23 1 0 -1.656532 -0.000958 2.333922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1358724 0.9441583 0.6128537 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 776.4560293529 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.38D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.520888618 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 1.72D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 2.30D-02 3.39D-02. 66 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 2.40D-04 2.32D-03. 66 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.35D-06 1.88D-04. 66 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 4.20D-09 6.94D-06. 61 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 4.96D-12 2.60D-07. 11 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 4.42D-15 6.45D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 402 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13744 -19.13739 -10.27884 -10.27879 -10.22277 Alpha occ. eigenvalues -- -10.22276 -10.21645 -10.21556 -10.21031 -10.20489 Alpha occ. eigenvalues -- -10.20434 -10.20433 -10.20384 -1.04314 -1.04130 Alpha occ. eigenvalues -- -0.88537 -0.83423 -0.76922 -0.72664 -0.72514 Alpha occ. eigenvalues -- -0.68345 -0.62061 -0.58818 -0.57337 -0.54980 Alpha occ. eigenvalues -- -0.53551 -0.49335 -0.48553 -0.47310 -0.46877 Alpha occ. eigenvalues -- -0.44268 -0.42110 -0.41216 -0.40603 -0.40223 Alpha occ. eigenvalues -- -0.39353 -0.38960 -0.38655 -0.38219 -0.37002 Alpha occ. eigenvalues -- -0.33653 -0.29005 -0.25754 -0.25617 -0.24291 Alpha occ. eigenvalues -- -0.24274 Alpha virt. eigenvalues -- -0.09464 -0.03352 -0.00559 0.03463 0.07034 Alpha virt. eigenvalues -- 0.09802 0.10645 0.12514 0.13354 0.13717 Alpha virt. eigenvalues -- 0.15282 0.16225 0.16273 0.17007 0.17294 Alpha virt. eigenvalues -- 0.18494 0.19070 0.20826 0.22071 0.26065 Alpha virt. eigenvalues -- 0.28491 0.29674 0.30373 0.32444 0.34774 Alpha virt. eigenvalues -- 0.36438 0.40381 0.46041 0.47262 0.48055 Alpha virt. eigenvalues -- 0.49629 0.51854 0.52081 0.52466 0.53873 Alpha virt. eigenvalues -- 0.55835 0.57738 0.57880 0.58676 0.60816 Alpha virt. eigenvalues -- 0.62236 0.62619 0.64669 0.66236 0.66303 Alpha virt. eigenvalues -- 0.67239 0.68043 0.69073 0.73093 0.74287 Alpha virt. eigenvalues -- 0.75146 0.79554 0.79715 0.80069 0.82055 Alpha virt. eigenvalues -- 0.82121 0.82893 0.83140 0.84042 0.85017 Alpha virt. eigenvalues -- 0.86136 0.87300 0.88836 0.89353 0.91896 Alpha virt. eigenvalues -- 0.92320 0.92719 0.95593 1.00404 1.01021 Alpha virt. eigenvalues -- 1.03597 1.03773 1.04489 1.06632 1.07211 Alpha virt. eigenvalues -- 1.09693 1.12390 1.15653 1.17672 1.20211 Alpha virt. eigenvalues -- 1.20780 1.24215 1.25025 1.29634 1.33390 Alpha virt. eigenvalues -- 1.35603 1.40695 1.42114 1.43284 1.43803 Alpha virt. eigenvalues -- 1.45278 1.46379 1.48733 1.51713 1.54496 Alpha virt. eigenvalues -- 1.59887 1.64820 1.66705 1.70319 1.72384 Alpha virt. eigenvalues -- 1.76809 1.77832 1.80695 1.82126 1.83182 Alpha virt. eigenvalues -- 1.84531 1.88413 1.89441 1.89731 1.90987 Alpha virt. eigenvalues -- 1.91311 1.94622 1.96569 1.97852 2.00332 Alpha virt. eigenvalues -- 2.01783 2.06378 2.06855 2.07734 2.08008 Alpha virt. eigenvalues -- 2.08854 2.13010 2.13399 2.18346 2.19671 Alpha virt. eigenvalues -- 2.24590 2.24755 2.25951 2.29363 2.31650 Alpha virt. eigenvalues -- 2.32082 2.37034 2.37848 2.41316 2.44937 Alpha virt. eigenvalues -- 2.47406 2.54230 2.57036 2.58829 2.60694 Alpha virt. eigenvalues -- 2.62370 2.63057 2.64831 2.65535 2.66835 Alpha virt. eigenvalues -- 2.68734 2.72218 2.78518 2.85460 2.91291 Alpha virt. eigenvalues -- 2.95724 2.97125 2.98720 3.04313 3.18892 Alpha virt. eigenvalues -- 3.26276 4.05077 4.07525 4.10659 4.18719 Alpha virt. eigenvalues -- 4.22923 4.34127 4.36695 4.37463 4.48300 Alpha virt. eigenvalues -- 4.52433 4.64838 4.67586 4.92703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.235821 0.339711 0.428521 -0.033336 -0.019053 0.002313 2 H 0.339711 0.560037 -0.033331 -0.006820 0.003377 -0.000800 3 C 0.428521 -0.033331 5.235896 0.339705 0.378191 -0.112656 4 H -0.033336 -0.006820 0.339705 0.560027 -0.032164 0.006959 5 C -0.019053 0.003377 0.378191 -0.032164 4.411834 0.340821 6 C 0.002313 -0.000800 -0.112656 0.006959 0.340821 5.467190 7 H -0.000539 0.000016 0.005661 -0.000146 -0.030733 0.353804 8 C -0.112634 0.006957 0.002306 -0.000800 -0.005080 0.289953 9 H 0.005658 -0.000146 -0.000539 0.000016 0.002451 -0.029469 10 C 0.378249 -0.032173 -0.019045 0.003378 -0.019178 -0.005100 11 O 0.005876 -0.000069 -0.065935 0.002510 0.512969 -0.077303 12 O -0.065919 0.002508 0.005874 -0.000069 0.000001 0.005646 13 C -0.000637 0.000002 -0.000613 -0.000004 -0.003077 0.115823 14 C -0.000026 0.000001 0.000000 0.000000 -0.000008 -0.015999 15 C -0.000001 0.000000 -0.000026 0.000001 0.000702 -0.031800 16 C -0.000614 -0.000004 -0.000638 0.000002 0.000250 -0.039362 17 H -0.000132 0.000001 0.000673 -0.000020 0.000195 -0.024761 18 H 0.000000 0.000000 0.000002 0.000000 -0.000055 -0.000498 19 H 0.000002 0.000000 0.000000 0.000000 0.000006 -0.000166 20 H 0.000673 -0.000020 -0.000132 0.000001 0.000044 0.001906 21 C -0.003170 -0.000002 -0.003178 -0.000002 -0.006058 -0.016637 22 H 0.007409 0.000047 0.007402 0.000047 0.000938 -0.006094 23 H 0.000009 -0.000001 0.000009 -0.000001 0.000060 0.003773 7 8 9 10 11 12 1 C -0.000539 -0.112634 0.005658 0.378249 0.005876 -0.065919 2 H 0.000016 0.006957 -0.000146 -0.032173 -0.000069 0.002508 3 C 0.005661 0.002306 -0.000539 -0.019045 -0.065935 0.005874 4 H -0.000146 -0.000800 0.000016 0.003378 0.002510 -0.000069 5 C -0.030733 -0.005080 0.002451 -0.019178 0.512969 0.000001 6 C 0.353804 0.289953 -0.029469 -0.005100 -0.077303 0.005646 7 H 0.554499 -0.029481 -0.006537 0.002454 0.001232 -0.000056 8 C -0.029481 5.467353 0.353832 0.340626 0.005648 -0.077290 9 H -0.006537 0.353832 0.554504 -0.030734 -0.000056 0.001234 10 C 0.002454 0.340626 -0.030734 4.411957 0.000001 0.512972 11 O 0.001232 0.005648 -0.000056 0.000001 8.100389 0.000000 12 O -0.000056 -0.077290 0.001234 0.512972 0.000000 8.100257 13 C -0.015419 -0.039295 0.001415 0.000253 -0.008926 0.000043 14 C -0.003813 -0.031747 -0.001119 0.000702 0.000202 -0.000002 15 C -0.001119 -0.016112 -0.003845 0.000001 -0.000001 0.000202 16 C 0.001414 0.115944 -0.015477 -0.003106 0.000043 -0.008916 17 H 0.000826 0.001897 -0.000086 0.000044 0.011059 0.000000 18 H 0.001624 -0.000165 -0.000056 0.000006 0.000000 0.000000 19 H -0.000056 -0.000500 0.001626 -0.000055 0.000000 0.000000 20 H -0.000086 -0.024795 0.000825 0.000193 0.000000 0.011051 21 C 0.001882 -0.016660 0.001891 -0.006073 -0.000377 -0.000376 22 H 0.000180 -0.006077 0.000180 0.000930 -0.000159 -0.000159 23 H -0.000045 0.003774 -0.000045 0.000060 -0.000025 -0.000025 13 14 15 16 17 18 1 C -0.000637 -0.000026 -0.000001 -0.000614 -0.000132 0.000000 2 H 0.000002 0.000001 0.000000 -0.000004 0.000001 0.000000 3 C -0.000613 0.000000 -0.000026 -0.000638 0.000673 0.000002 4 H -0.000004 0.000000 0.000001 0.000002 -0.000020 0.000000 5 C -0.003077 -0.000008 0.000702 0.000250 0.000195 -0.000055 6 C 0.115823 -0.015999 -0.031800 -0.039362 -0.024761 -0.000498 7 H -0.015419 -0.003813 -0.001119 0.001414 0.000826 0.001624 8 C -0.039295 -0.031747 -0.016112 0.115944 0.001897 -0.000165 9 H 0.001415 -0.001119 -0.003845 -0.015477 -0.000086 -0.000056 10 C 0.000253 0.000702 0.000001 -0.003106 0.000044 0.000006 11 O -0.008926 0.000202 -0.000001 0.000043 0.011059 0.000000 12 O 0.000043 -0.000002 0.000202 -0.008916 0.000000 0.000000 13 C 5.080284 0.511622 -0.046858 -0.070347 0.361063 -0.049803 14 C 0.511622 4.910927 0.540840 -0.046841 -0.035715 0.371561 15 C -0.046858 0.540840 4.911196 0.511531 0.006414 -0.047352 16 C -0.070347 -0.046841 0.511531 5.080588 0.005457 0.005878 17 H 0.361063 -0.035715 0.006414 0.005457 0.541803 -0.003350 18 H -0.049803 0.371561 -0.047352 0.005878 -0.003350 0.574997 19 H 0.005879 -0.047342 0.371564 -0.049802 -0.000100 -0.003160 20 H 0.005456 0.006412 -0.035710 0.361063 -0.000130 -0.000100 21 C 0.362449 -0.069102 -0.069104 0.362364 -0.039294 0.006306 22 H -0.033893 0.004867 0.004869 -0.033897 -0.000943 -0.000110 23 H -0.027761 -0.000807 -0.000804 -0.027748 -0.000654 -0.000146 19 20 21 22 23 1 C 0.000002 0.000673 -0.003170 0.007409 0.000009 2 H 0.000000 -0.000020 -0.000002 0.000047 -0.000001 3 C 0.000000 -0.000132 -0.003178 0.007402 0.000009 4 H 0.000000 0.000001 -0.000002 0.000047 -0.000001 5 C 0.000006 0.000044 -0.006058 0.000938 0.000060 6 C -0.000166 0.001906 -0.016637 -0.006094 0.003773 7 H -0.000056 -0.000086 0.001882 0.000180 -0.000045 8 C -0.000500 -0.024795 -0.016660 -0.006077 0.003774 9 H 0.001626 0.000825 0.001891 0.000180 -0.000045 10 C -0.000055 0.000193 -0.006073 0.000930 0.000060 11 O 0.000000 0.000000 -0.000377 -0.000159 -0.000025 12 O 0.000000 0.011051 -0.000376 -0.000159 -0.000025 13 C 0.005879 0.005456 0.362449 -0.033893 -0.027761 14 C -0.047342 0.006412 -0.069102 0.004867 -0.000807 15 C 0.371564 -0.035710 -0.069104 0.004869 -0.000804 16 C -0.049802 0.361063 0.362364 -0.033897 -0.027748 17 H -0.000100 -0.000130 -0.039294 -0.000943 -0.000654 18 H -0.003160 -0.000100 0.006306 -0.000110 -0.000146 19 H 0.574984 -0.003349 0.006305 -0.000110 -0.000146 20 H -0.003349 0.541854 -0.039282 -0.000941 -0.000655 21 C 0.006305 -0.039282 5.125096 0.362330 0.350310 22 H -0.000110 -0.000941 0.362330 0.561030 -0.031770 23 H -0.000146 -0.000655 0.350310 -0.031770 0.554585 Mulliken charges: 1 1 C -0.168182 2 H 0.160708 3 C -0.168147 4 H 0.160717 5 C 0.463566 6 C -0.227544 7 H 0.164439 8 C -0.227655 9 H 0.164478 10 C 0.463638 11 O -0.487075 12 O -0.486977 13 C -0.147656 14 C -0.094613 15 C -0.094587 16 C -0.147782 17 H 0.175750 18 H 0.144419 19 H 0.144420 20 H 0.175723 21 C -0.309616 22 H 0.163923 23 H 0.178053 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007474 3 C -0.007430 5 C 0.463566 6 C -0.063105 8 C -0.063177 10 C 0.463638 11 O -0.487075 12 O -0.486977 13 C 0.028094 14 C 0.049807 15 C 0.049832 16 C 0.027941 21 C 0.032360 APT charges: 1 1 C -0.524603 2 H 0.660775 3 C -0.524592 4 H 0.660762 5 C -0.418177 6 C -0.498827 7 H 0.491948 8 C -0.498949 9 H 0.492042 10 C -0.418214 11 O 0.233170 12 O 0.233386 13 C -0.585701 14 C -0.464828 15 C -0.465079 16 C -0.586058 17 H 0.448952 18 H 0.659122 19 H 0.659063 20 H 0.449083 21 C -0.851436 22 H 0.268322 23 H 0.579838 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.136172 3 C 0.136170 5 C -0.418177 6 C -0.006878 8 C -0.006907 10 C -0.418214 11 O 0.233170 12 O 0.233386 13 C -0.136750 14 C 0.194295 15 C 0.193984 16 C -0.136974 21 C -0.003277 Electronic spatial extent (au): = 1928.7018 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9642 Y= -0.0018 Z= 0.7200 Tot= 2.0920 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.3639 YY= -90.4875 ZZ= -70.6862 XY= 0.0069 XZ= 3.8792 YZ= 0.0035 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1487 YY= -13.9750 ZZ= 5.8263 XY= 0.0069 XZ= 3.8792 YZ= 0.0035 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6339 YYY= -0.0304 ZZZ= -0.4939 XYY= -26.6023 XXY= 0.0287 XXZ= -1.8968 XZZ= -0.6437 YZZ= -0.0035 YYZ= 4.8214 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1225.6472 YYYY= -1092.6566 ZZZZ= -291.9236 XXXY= 0.0018 XXXZ= 52.3716 YYYX= 0.0359 YYYZ= 0.0237 ZZZX= -2.5243 ZZZY= -0.0018 XXYY= -371.5741 XXZZ= -253.7958 YYZZ= -195.3592 XXYZ= 0.0092 YYXZ= 11.4431 ZZXY= -0.0028 N-N= 7.764560293529D+02 E-N=-2.891709385571D+03 KE= 5.703150991800D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 229.381 0.036 290.535 0.829 0.006 132.493 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167020 0.015268460 0.000107486 2 1 0.002415734 -0.002720472 -0.000790581 3 6 0.000187336 -0.015264012 0.000098058 4 1 0.002413524 0.002723710 -0.000790014 5 6 -0.003347002 0.020712009 -0.005053213 6 6 0.002842305 -0.021932091 0.000175991 7 1 -0.007535448 0.002423260 0.002935230 8 6 0.002821191 0.021939187 0.000158918 9 1 -0.007544502 -0.002438273 0.002954989 10 6 -0.003321628 -0.020708905 -0.005066921 11 8 -0.002587636 -0.019378421 0.000304525 12 8 -0.002598495 0.019362384 0.000311143 13 6 -0.005782275 0.010056834 -0.000988537 14 6 0.004794002 0.018696745 0.010951412 15 6 0.004820452 -0.018680885 0.010982752 16 6 -0.005743117 -0.010051677 -0.000963403 17 1 0.002966280 -0.004728561 0.000940409 18 1 0.001943987 -0.003485702 -0.004569907 19 1 0.001942909 0.003485713 -0.004572425 20 1 0.002955794 0.004716478 0.000925065 21 6 0.002894275 0.000003093 0.002693189 22 1 0.004681939 0.000001529 -0.003007358 23 1 0.000613354 -0.000000405 -0.007736806 ------------------------------------------------------------------- Cartesian Forces: Max 0.021939187 RMS 0.008349920 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019426336 RMS 0.003805248 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02818 0.00270 0.00484 0.00600 0.00903 Eigenvalues --- 0.01183 0.01234 0.01462 0.01467 0.01936 Eigenvalues --- 0.02054 0.02165 0.02248 0.03063 0.03161 Eigenvalues --- 0.03170 0.03729 0.03851 0.03987 0.04209 Eigenvalues --- 0.04443 0.05077 0.05272 0.05572 0.05693 Eigenvalues --- 0.06592 0.07973 0.07998 0.08875 0.09249 Eigenvalues --- 0.10196 0.10459 0.10961 0.11756 0.14611 Eigenvalues --- 0.15673 0.15811 0.17524 0.20125 0.21194 Eigenvalues --- 0.22487 0.24216 0.25043 0.28206 0.30289 Eigenvalues --- 0.30498 0.30997 0.31727 0.33103 0.33795 Eigenvalues --- 0.34477 0.34491 0.35003 0.35071 0.38191 Eigenvalues --- 0.38211 0.38350 0.38696 0.39932 0.42674 Eigenvalues --- 0.59088 0.87923 0.88048 Eigenvectors required to have negative eigenvalues: R13 R10 D19 D23 D61 1 0.55522 0.55474 -0.15592 0.15581 -0.15045 D80 D40 D16 R9 D82 1 0.15043 0.12023 -0.12005 -0.11100 0.11072 RFO step: Lambda0=3.419169830D-04 Lambda=-9.25647317D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04382890 RMS(Int)= 0.00052119 Iteration 2 RMS(Cart)= 0.00058977 RMS(Int)= 0.00023273 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00023273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06533 -0.00357 0.00000 -0.01070 -0.01070 2.05463 R2 2.51930 0.01112 0.00000 0.01927 0.01927 2.53857 R3 2.83763 -0.00295 0.00000 -0.01950 -0.01951 2.81813 R4 2.06533 -0.00357 0.00000 -0.01070 -0.01070 2.05463 R5 2.83770 -0.00294 0.00000 -0.01953 -0.01953 2.81816 R6 2.81026 0.00001 0.00000 -0.00921 -0.00921 2.80105 R7 2.29469 0.01943 0.00000 0.02472 0.02472 2.31941 R8 2.06607 -0.00692 0.00000 -0.01850 -0.01850 2.04757 R9 2.63919 0.01595 0.00000 0.02281 0.02330 2.66249 R10 4.04454 0.00648 0.00000 0.14514 0.14523 4.18977 R11 2.06616 -0.00694 0.00000 -0.01858 -0.01858 2.04758 R12 2.81054 0.00000 0.00000 -0.00934 -0.00934 2.80120 R13 4.04215 0.00649 0.00000 0.14579 0.14589 4.18804 R14 2.29466 0.01941 0.00000 0.02472 0.02472 2.31938 R15 2.66366 0.00224 0.00000 -0.00896 -0.00907 2.65459 R16 2.03750 0.00405 0.00000 0.01113 0.01113 2.04863 R17 2.87217 -0.00648 0.00000 -0.02161 -0.02172 2.85045 R18 2.66650 -0.01295 0.00000 -0.02153 -0.02187 2.64463 R19 2.03427 0.00569 0.00000 0.01515 0.01515 2.04943 R20 2.66381 0.00224 0.00000 -0.00902 -0.00913 2.65467 R21 2.03427 0.00569 0.00000 0.01516 0.01516 2.04943 R22 2.03755 0.00404 0.00000 0.01109 0.01109 2.04864 R23 2.87231 -0.00649 0.00000 -0.02167 -0.02178 2.85053 R24 2.07563 -0.00537 0.00000 -0.01566 -0.01566 2.05997 R25 2.10159 -0.00615 0.00000 -0.01792 -0.01792 2.08368 A1 2.14996 -0.00162 0.00000 -0.01172 -0.01157 2.13839 A2 2.00152 0.00029 0.00000 0.01250 0.01265 2.01416 A3 2.13169 0.00133 0.00000 -0.00082 -0.00115 2.13054 A4 2.14997 -0.00162 0.00000 -0.01173 -0.01159 2.13838 A5 2.13169 0.00133 0.00000 -0.00080 -0.00112 2.13057 A6 2.00152 0.00029 0.00000 0.01249 0.01264 2.01416 A7 2.03855 -0.00099 0.00000 0.00566 0.00535 2.04390 A8 2.10297 -0.00160 0.00000 -0.00597 -0.00581 2.09716 A9 2.14161 0.00258 0.00000 0.00031 0.00047 2.14208 A10 1.99853 -0.00114 0.00000 -0.01071 -0.01096 1.98757 A11 2.11281 -0.00033 0.00000 -0.00391 -0.00434 2.10847 A12 1.67205 0.00500 0.00000 0.03260 0.03261 1.70466 A13 2.09604 0.00030 0.00000 0.00260 0.00276 2.09880 A14 1.61048 0.00120 0.00000 0.00922 0.00923 1.61971 A15 1.78687 -0.00315 0.00000 -0.01184 -0.01160 1.77527 A16 2.09592 0.00030 0.00000 0.00263 0.00279 2.09871 A17 2.11261 -0.00033 0.00000 -0.00383 -0.00426 2.10835 A18 1.78731 -0.00315 0.00000 -0.01193 -0.01169 1.77561 A19 1.99835 -0.00115 0.00000 -0.01070 -0.01094 1.98741 A20 1.61090 0.00119 0.00000 0.00908 0.00909 1.61999 A21 1.67241 0.00500 0.00000 0.03245 0.03246 1.70486 A22 2.03858 -0.00098 0.00000 0.00565 0.00535 2.04393 A23 2.10305 -0.00160 0.00000 -0.00600 -0.00585 2.09720 A24 2.14150 0.00258 0.00000 0.00035 0.00051 2.14200 A25 1.66221 0.00545 0.00000 0.03823 0.03827 1.70047 A26 1.76433 -0.00231 0.00000 0.00613 0.00664 1.77096 A27 1.60896 0.00113 0.00000 -0.01282 -0.01294 1.59602 A28 2.20524 -0.00052 0.00000 -0.02047 -0.02101 2.18423 A29 1.87025 -0.00295 0.00000 -0.01088 -0.01064 1.85960 A30 2.14075 0.00193 0.00000 0.01885 0.01862 2.15937 A31 1.89719 0.00107 0.00000 0.00370 0.00359 1.90079 A32 2.19225 -0.00099 0.00000 -0.00672 -0.00679 2.18545 A33 2.18948 -0.00011 0.00000 0.00080 0.00064 2.19012 A34 1.89720 0.00107 0.00000 0.00370 0.00359 1.90080 A35 2.18949 -0.00011 0.00000 0.00077 0.00062 2.19011 A36 2.19222 -0.00098 0.00000 -0.00670 -0.00678 2.18544 A37 1.66263 0.00545 0.00000 0.03814 0.03817 1.70080 A38 1.76469 -0.00231 0.00000 0.00595 0.00645 1.77114 A39 1.60953 0.00113 0.00000 -0.01299 -0.01311 1.59642 A40 2.20502 -0.00052 0.00000 -0.02044 -0.02096 2.18406 A41 1.87011 -0.00295 0.00000 -0.01084 -0.01059 1.85952 A42 2.14058 0.00193 0.00000 0.01890 0.01867 2.15925 A43 1.73139 0.00201 0.00000 0.01307 0.01275 1.74414 A44 2.02247 -0.00046 0.00000 0.00697 0.00690 2.02937 A45 1.92340 -0.00183 0.00000 -0.03224 -0.03237 1.89103 A46 2.02248 -0.00046 0.00000 0.00699 0.00693 2.02941 A47 1.92334 -0.00184 0.00000 -0.03226 -0.03239 1.89095 A48 1.84081 0.00219 0.00000 0.03024 0.03045 1.87127 D1 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13591 -0.00037 0.00000 -0.00926 -0.00922 3.12669 D3 -3.13593 0.00037 0.00000 0.00928 0.00925 -3.12669 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -3.11400 -0.00074 0.00000 -0.04026 -0.04023 3.12895 D6 0.01670 -0.00067 0.00000 -0.04003 -0.04001 -0.02331 D7 0.02237 -0.00109 0.00000 -0.04887 -0.04893 -0.02656 D8 -3.13011 -0.00102 0.00000 -0.04865 -0.04871 3.10436 D9 -0.02259 0.00109 0.00000 0.04893 0.04899 0.02639 D10 3.12990 0.00102 0.00000 0.04873 0.04879 -3.10449 D11 3.11377 0.00074 0.00000 0.04033 0.04030 -3.12911 D12 -0.01692 0.00067 0.00000 0.04013 0.04011 0.02319 D13 -2.71064 0.00184 0.00000 -0.01832 -0.01849 -2.72913 D14 0.02261 -0.00110 0.00000 -0.04851 -0.04848 -0.02587 D15 1.91148 -0.00166 0.00000 -0.04223 -0.04204 1.86944 D16 0.41979 0.00187 0.00000 -0.01816 -0.01833 0.40146 D17 -3.13014 -0.00106 0.00000 -0.04835 -0.04832 3.10472 D18 -1.24127 -0.00162 0.00000 -0.04207 -0.04189 -1.28316 D19 -2.70992 0.00344 0.00000 0.03476 0.03490 -2.67502 D20 -0.00053 0.00000 0.00000 0.00019 0.00019 -0.00034 D21 1.82668 0.00388 0.00000 0.03049 0.03045 1.85713 D22 0.00086 0.00000 0.00000 -0.00025 -0.00025 0.00061 D23 2.71025 -0.00343 0.00000 -0.03482 -0.03496 2.67529 D24 -1.74572 0.00044 0.00000 -0.00452 -0.00470 -1.75042 D25 1.74671 -0.00044 0.00000 0.00425 0.00443 1.75113 D26 -1.82709 -0.00388 0.00000 -0.03032 -0.03029 -1.85737 D27 0.00012 0.00000 0.00000 -0.00003 -0.00003 0.00010 D28 2.91272 0.00154 0.00000 0.00853 0.00877 2.92150 D29 0.66743 0.00095 0.00000 0.01606 0.01601 0.68343 D30 -1.49503 -0.00093 0.00000 -0.00118 -0.00101 -1.49604 D31 0.90704 0.00208 0.00000 0.01517 0.01511 0.92215 D32 -1.33825 0.00150 0.00000 0.02270 0.02234 -1.31591 D33 2.78247 -0.00039 0.00000 0.00546 0.00533 2.78780 D34 -1.21351 0.00201 0.00000 0.01201 0.01180 -1.20171 D35 2.82438 0.00142 0.00000 0.01954 0.01903 2.84342 D36 0.66192 -0.00046 0.00000 0.00230 0.00202 0.66394 D37 -0.02184 0.00110 0.00000 0.04824 0.04821 0.02637 D38 3.13091 0.00106 0.00000 0.04805 0.04803 -3.10425 D39 2.71011 -0.00184 0.00000 0.01848 0.01865 2.72875 D40 -0.42034 -0.00188 0.00000 0.01829 0.01846 -0.40187 D41 -1.91141 0.00166 0.00000 0.04215 0.04196 -1.86945 D42 1.24133 0.00162 0.00000 0.04196 0.04178 1.28312 D43 1.21324 -0.00200 0.00000 -0.01193 -0.01172 1.20152 D44 -2.82465 -0.00142 0.00000 -0.01947 -0.01897 -2.84362 D45 -0.66215 0.00046 0.00000 -0.00226 -0.00198 -0.66413 D46 -0.90738 -0.00208 0.00000 -0.01507 -0.01501 -0.92239 D47 1.33791 -0.00150 0.00000 -0.02260 -0.02225 1.31566 D48 -2.78277 0.00038 0.00000 -0.00540 -0.00526 -2.78804 D49 -2.91297 -0.00154 0.00000 -0.00843 -0.00867 -2.92164 D50 -0.66768 -0.00095 0.00000 -0.01596 -0.01592 -0.68359 D51 1.49482 0.00093 0.00000 0.00124 0.00107 1.49590 D52 1.30895 0.00114 0.00000 -0.00218 -0.00274 1.30621 D53 -1.73767 0.00146 0.00000 0.02238 0.02216 -1.71551 D54 -3.09113 0.00237 0.00000 0.02957 0.02873 -3.06241 D55 0.14544 0.00268 0.00000 0.05413 0.05362 0.19905 D56 -0.33030 -0.00144 0.00000 0.00047 0.00039 -0.32991 D57 2.90627 -0.00112 0.00000 0.02503 0.02528 2.93155 D58 -1.18442 -0.00316 0.00000 -0.03260 -0.03255 -1.21697 D59 0.99292 -0.00256 0.00000 -0.01107 -0.01093 0.98199 D60 3.08090 -0.00142 0.00000 0.00877 0.00879 3.08969 D61 0.49397 0.00271 0.00000 0.00269 0.00277 0.49675 D62 2.67132 0.00330 0.00000 0.02422 0.02440 2.69571 D63 -1.52389 0.00445 0.00000 0.04407 0.04412 -1.47977 D64 -3.01107 -0.00153 0.00000 -0.03528 -0.03555 -3.04662 D65 -0.83373 -0.00093 0.00000 -0.01375 -0.01393 -0.84765 D66 1.25425 0.00021 0.00000 0.00609 0.00580 1.26004 D67 -0.00016 0.00000 0.00000 0.00003 0.00002 -0.00014 D68 -3.04689 0.00038 0.00000 0.02509 0.02555 -3.02134 D69 3.04664 -0.00038 0.00000 -0.02499 -0.02545 3.02119 D70 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D71 -1.30944 -0.00113 0.00000 0.00236 0.00292 -1.30652 D72 3.08991 -0.00235 0.00000 -0.02907 -0.02824 3.06168 D73 0.33053 0.00145 0.00000 -0.00050 -0.00042 0.33011 D74 1.73710 -0.00145 0.00000 -0.02224 -0.02202 1.71508 D75 -0.14673 -0.00268 0.00000 -0.05368 -0.05317 -0.19990 D76 -2.90611 0.00112 0.00000 -0.02511 -0.02536 -2.93147 D77 1.18497 0.00315 0.00000 0.03245 0.03240 1.21737 D78 -0.99237 0.00256 0.00000 0.01094 0.01079 -0.98157 D79 -3.08030 0.00142 0.00000 -0.00891 -0.00893 -3.08923 D80 -0.49404 -0.00271 0.00000 -0.00269 -0.00277 -0.49681 D81 -2.67137 -0.00330 0.00000 -0.02420 -0.02437 -2.69575 D82 1.52387 -0.00444 0.00000 -0.04404 -0.04410 1.47978 D83 3.01241 0.00152 0.00000 0.03482 0.03509 3.04749 D84 0.83507 0.00093 0.00000 0.01331 0.01348 0.84855 D85 -1.25287 -0.00021 0.00000 -0.00653 -0.00624 -1.25911 Item Value Threshold Converged? Maximum Force 0.019426 0.000450 NO RMS Force 0.003805 0.000300 NO Maximum Displacement 0.157880 0.001800 NO RMS Displacement 0.043906 0.001200 NO Predicted change in Energy=-4.974344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.252659 0.670900 0.397143 2 1 0 -3.031992 1.255108 0.880346 3 6 0 -2.252189 -0.672453 0.397039 4 1 0 -3.031119 -1.257269 0.880158 5 6 0 -1.187997 -1.463899 -0.284948 6 6 0 -0.098001 -0.704416 -0.942341 7 1 0 0.400967 -1.250056 -1.734390 8 6 0 -0.098321 0.704511 -0.942095 9 1 0 0.399942 1.250573 -1.734302 10 6 0 -1.189021 1.463156 -0.284725 11 8 0 -1.242995 -2.689992 -0.296270 12 8 0 -1.244880 2.689196 -0.296016 13 6 0 1.502588 -1.154506 0.524356 14 6 0 2.586600 -0.698951 -0.244218 15 6 0 2.585982 0.700526 -0.244420 16 6 0 1.501432 1.155369 0.523897 17 1 0 1.295514 -2.192765 0.757556 18 1 0 3.240861 -1.328287 -0.837548 19 1 0 3.239699 1.330263 -0.837924 20 1 0 1.293930 2.193527 0.757203 21 6 0 1.079746 0.000368 1.397699 22 1 0 0.041202 -0.000120 1.728950 23 1 0 1.710710 0.000914 2.301958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087264 0.000000 3 C 1.343353 2.134753 0.000000 4 H 2.134746 2.512377 1.087265 0.000000 5 C 2.481153 3.485861 1.491308 2.190266 0.000000 6 C 2.885873 3.971174 2.536826 3.497188 1.482251 7 H 3.908355 4.989780 3.451935 4.314525 2.161346 8 C 2.536900 3.497267 2.885907 3.971207 2.514207 9 H 3.451865 4.314461 3.908254 4.989675 3.462735 10 C 1.491288 2.190254 2.481120 3.485827 2.927055 11 O 3.577127 4.488736 2.360003 2.575667 1.227379 12 O 2.360001 2.575695 3.577105 4.488721 4.153499 13 C 4.177340 5.147367 3.787735 4.548808 2.826649 14 C 5.070135 6.054054 4.881168 5.756276 3.851544 15 C 4.881079 5.756239 5.069955 6.053879 4.350781 16 C 3.787344 4.548510 4.176925 5.147015 3.840289 17 H 4.573840 5.534458 3.876535 4.428311 2.790321 18 H 5.974946 6.998127 5.668150 6.503329 4.465259 19 H 5.667993 6.503246 5.974683 6.997877 5.264752 20 H 3.876381 4.428250 4.573677 5.534362 4.541234 21 C 3.543395 4.329944 3.543416 4.329978 3.180886 22 H 2.736015 3.426405 2.735994 3.426373 2.776574 23 H 4.448089 5.107564 4.448226 5.107786 4.152139 6 7 8 9 10 6 C 0.000000 7 H 1.083529 0.000000 8 C 1.408927 2.167338 0.000000 9 H 2.167288 2.500630 1.083532 0.000000 10 C 2.514191 3.462819 1.482331 2.161312 0.000000 11 O 2.381372 2.616146 3.640058 4.505024 4.153515 12 O 3.640010 4.505046 2.381384 2.616055 1.227364 13 C 2.217130 2.514882 2.858204 3.478760 3.840772 14 C 2.773895 2.702096 3.108945 3.286712 4.351054 15 C 3.108814 3.286194 2.773490 2.702050 3.851478 16 C 2.857769 3.478067 2.216216 2.514320 2.826153 17 H 2.654565 2.810465 3.636729 4.343730 4.541479 18 H 3.398264 2.979168 3.910669 3.940242 5.265133 19 H 3.910379 3.939555 3.397763 2.978937 4.465115 20 H 3.636482 4.343235 2.653893 2.809978 2.790001 21 C 2.712857 3.440099 2.712617 3.440142 3.180818 22 H 2.766081 3.699526 2.765945 3.699600 2.776601 23 H 3.780794 4.424077 3.780413 4.423931 4.151810 11 12 13 14 15 11 O 0.000000 12 O 5.379189 0.000000 13 C 3.251057 4.795377 0.000000 14 C 4.316568 5.114926 1.404749 0.000000 15 C 5.114623 4.316593 2.281645 1.399477 0.000000 16 C 4.794931 3.250710 2.309876 2.281687 1.404792 17 H 2.793173 5.603317 1.084087 2.214031 3.322709 18 H 4.717223 6.046098 2.215080 1.084510 2.212860 19 H 6.045691 4.717183 3.323768 2.212856 1.084510 20 H 5.603085 2.792940 3.362601 3.322691 2.213979 21 C 3.937346 3.937302 1.508396 2.335712 2.335706 22 H 3.603622 3.603736 2.217950 3.295574 3.295602 23 H 4.766145 4.765695 2.130300 2.782087 2.782014 16 17 18 19 20 16 C 0.000000 17 H 3.362589 0.000000 18 H 3.323807 2.660086 0.000000 19 H 2.215110 4.328641 2.658550 0.000000 20 H 1.084095 4.386293 4.328620 2.660014 0.000000 21 C 1.508435 2.294814 3.381135 3.381128 2.294789 22 H 2.218012 2.706399 4.311468 4.311512 2.706604 23 H 2.130274 2.714736 3.736929 3.736821 2.714319 21 22 23 21 C 0.000000 22 H 1.090092 0.000000 23 H 1.102634 1.765105 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 2.228467 -0.671366 0.458493 2 1 0 2.996055 -1.255740 0.959950 3 6 0 2.228267 0.671988 0.458415 4 1 0 2.995686 1.256637 0.959811 5 6 0 1.180636 1.463661 -0.248493 6 6 0 0.106318 0.704412 -0.931465 7 1 0 -0.373697 1.250169 -1.735062 8 6 0 0.106352 -0.704516 -0.931251 9 1 0 -0.373172 -1.250460 -1.735020 10 6 0 1.181072 -1.463394 -0.248327 11 8 0 1.236130 2.689744 -0.258478 12 8 0 1.236938 -2.689444 -0.258329 13 6 0 -1.528373 1.154787 0.497035 14 6 0 -2.594023 0.699467 -0.296939 15 6 0 -2.593679 -0.700011 -0.297165 16 6 0 -1.527667 -1.155088 0.496538 17 1 0 -1.326658 2.193000 0.735089 18 1 0 -3.233963 1.328946 -0.905538 19 1 0 -3.233322 -1.329603 -0.905959 20 1 0 -1.325939 -2.193293 0.734652 21 6 0 -1.126505 -0.000192 1.380087 22 1 0 -0.096074 0.000082 1.735773 23 1 0 -1.778649 -0.000632 2.269193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1279693 0.9027639 0.5948527 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 769.5853676983 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.67D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_TSopt_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000012 0.008790 0.000101 Ang= -1.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.526038391 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0093 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 0.000056831 0.000707973 0.000124146 2 1 0.000154603 -0.000112584 0.000311988 3 6 0.000058201 -0.000707648 0.000124481 4 1 0.000154779 0.000112743 0.000312398 5 6 -0.000698497 0.001266776 -0.000709441 6 6 0.000056549 -0.001300324 0.000619214 7 1 -0.000650195 -0.000172091 -0.000324395 8 6 0.000043265 0.001294715 0.000603391 9 1 -0.000646296 0.000172668 -0.000323457 10 6 -0.000698185 -0.001266015 -0.000708775 11 8 -0.000688461 -0.001024173 -0.000796041 12 8 -0.000686968 0.001022820 -0.000793436 13 6 -0.000852621 0.000172449 -0.000637055 14 6 0.001938325 0.000396780 0.001480383 15 6 0.001942677 -0.000394933 0.001481884 16 6 -0.000835438 -0.000166607 -0.000619985 17 1 0.000906191 -0.000212322 0.000382449 18 1 -0.000237635 -0.000131732 -0.000620807 19 1 -0.000236817 0.000131576 -0.000619699 20 1 0.000897434 0.000211904 0.000375169 21 6 -0.000537947 -0.000001973 0.000804227 22 1 0.000016006 0.000001476 -0.000059260 23 1 0.000544198 -0.000001478 -0.000407382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942677 RMS 0.000710754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001769626 RMS 0.000421099 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02830 0.00270 0.00483 0.00656 0.00903 Eigenvalues --- 0.01181 0.01234 0.01467 0.01496 0.01934 Eigenvalues --- 0.02054 0.02165 0.02251 0.03024 0.03170 Eigenvalues --- 0.03176 0.03729 0.03856 0.03986 0.04207 Eigenvalues --- 0.04441 0.05070 0.05272 0.05570 0.05645 Eigenvalues --- 0.06591 0.07615 0.07995 0.08845 0.09246 Eigenvalues --- 0.10189 0.10453 0.10952 0.11755 0.14604 Eigenvalues --- 0.15669 0.15794 0.17514 0.20124 0.21182 Eigenvalues --- 0.22485 0.24204 0.25040 0.28201 0.30277 Eigenvalues --- 0.30402 0.30959 0.31722 0.33101 0.33795 Eigenvalues --- 0.34478 0.34497 0.35006 0.35070 0.38192 Eigenvalues --- 0.38211 0.38355 0.38696 0.39923 0.42599 Eigenvalues --- 0.59065 0.87814 0.88046 Eigenvectors required to have negative eigenvalues: R13 R10 D19 D23 D61 1 0.55988 0.55944 -0.15280 0.15270 -0.14923 D80 D40 D16 D82 D63 1 0.14922 0.11720 -0.11705 0.11050 -0.11049 RFO step: Lambda0=2.900753083D-06 Lambda=-7.99672335D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02680194 RMS(Int)= 0.00051795 Iteration 2 RMS(Cart)= 0.00067348 RMS(Int)= 0.00015045 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00015045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05463 -0.00003 0.00000 -0.00004 -0.00004 2.05459 R2 2.53857 0.00046 0.00000 0.00135 0.00148 2.54005 R3 2.81813 -0.00002 0.00000 -0.00082 -0.00076 2.81737 R4 2.05463 -0.00003 0.00000 -0.00004 -0.00004 2.05459 R5 2.81816 -0.00002 0.00000 -0.00086 -0.00079 2.81737 R6 2.80105 0.00033 0.00000 -0.00045 -0.00051 2.80054 R7 2.31941 0.00106 0.00000 0.00159 0.00159 2.32100 R8 2.04757 0.00002 0.00000 0.00090 0.00090 2.04847 R9 2.66249 0.00122 0.00000 0.00274 0.00263 2.66511 R10 4.18977 0.00176 0.00000 0.02061 0.02061 4.21038 R11 2.04758 0.00003 0.00000 0.00090 0.00090 2.04848 R12 2.80120 0.00034 0.00000 -0.00058 -0.00064 2.80056 R13 4.18804 0.00177 0.00000 0.02188 0.02188 4.20993 R14 2.31938 0.00106 0.00000 0.00161 0.00161 2.32100 R15 2.65459 0.00089 0.00000 0.00168 0.00172 2.65631 R16 2.04863 0.00011 0.00000 0.00090 0.00090 2.04953 R17 2.85045 0.00013 0.00000 0.00157 0.00148 2.85193 R18 2.64463 -0.00013 0.00000 0.00103 0.00113 2.64576 R19 2.04943 0.00027 0.00000 0.00086 0.00086 2.05029 R20 2.65467 0.00089 0.00000 0.00161 0.00165 2.65632 R21 2.04943 0.00027 0.00000 0.00087 0.00087 2.05029 R22 2.04864 0.00011 0.00000 0.00089 0.00089 2.04953 R23 2.85053 0.00013 0.00000 0.00151 0.00141 2.85194 R24 2.05997 -0.00003 0.00000 -0.00072 -0.00072 2.05926 R25 2.08368 -0.00002 0.00000 0.00016 0.00016 2.08383 A1 2.13839 -0.00015 0.00000 -0.00057 -0.00034 2.13805 A2 2.01416 0.00010 0.00000 0.00195 0.00218 2.01635 A3 2.13054 0.00004 0.00000 -0.00153 -0.00207 2.12848 A4 2.13838 -0.00015 0.00000 -0.00056 -0.00033 2.13805 A5 2.13057 0.00005 0.00000 -0.00154 -0.00208 2.12848 A6 2.01416 0.00010 0.00000 0.00195 0.00219 2.01634 A7 2.04390 0.00013 0.00000 0.00199 0.00128 2.04517 A8 2.09716 -0.00022 0.00000 0.00061 0.00096 2.09812 A9 2.14208 0.00008 0.00000 -0.00263 -0.00228 2.13980 A10 1.98757 -0.00012 0.00000 -0.00621 -0.00614 1.98143 A11 2.10847 -0.00019 0.00000 -0.00194 -0.00240 2.10607 A12 1.70466 0.00080 0.00000 0.01599 0.01617 1.72083 A13 2.09880 0.00000 0.00000 -0.00186 -0.00180 2.09700 A14 1.61971 0.00012 0.00000 0.00786 0.00783 1.62755 A15 1.77527 -0.00019 0.00000 -0.00095 -0.00093 1.77434 A16 2.09871 0.00000 0.00000 -0.00180 -0.00173 2.09698 A17 2.10835 -0.00019 0.00000 -0.00184 -0.00229 2.10606 A18 1.77561 -0.00019 0.00000 -0.00120 -0.00118 1.77443 A19 1.98741 -0.00012 0.00000 -0.00608 -0.00600 1.98141 A20 1.61999 0.00012 0.00000 0.00759 0.00757 1.62756 A21 1.70486 0.00080 0.00000 0.01580 0.01598 1.72084 A22 2.04393 0.00013 0.00000 0.00196 0.00125 2.04517 A23 2.09720 -0.00022 0.00000 0.00058 0.00093 2.09813 A24 2.14200 0.00008 0.00000 -0.00257 -0.00221 2.13979 A25 1.70047 0.00091 0.00000 0.00832 0.00828 1.70876 A26 1.77096 -0.00005 0.00000 0.01383 0.01389 1.78485 A27 1.59602 -0.00013 0.00000 -0.00084 -0.00084 1.59518 A28 2.18423 -0.00028 0.00000 -0.00746 -0.00756 2.17668 A29 1.85960 -0.00017 0.00000 -0.00187 -0.00190 1.85771 A30 2.15937 0.00015 0.00000 -0.00021 -0.00037 2.15900 A31 1.90079 -0.00002 0.00000 0.00009 0.00007 1.90086 A32 2.18545 -0.00004 0.00000 -0.00073 -0.00075 2.18470 A33 2.19012 0.00003 0.00000 -0.00063 -0.00065 2.18947 A34 1.90080 -0.00002 0.00000 0.00009 0.00006 1.90086 A35 2.19011 0.00003 0.00000 -0.00062 -0.00064 2.18947 A36 2.18544 -0.00004 0.00000 -0.00072 -0.00073 2.18470 A37 1.70080 0.00091 0.00000 0.00807 0.00803 1.70883 A38 1.77114 -0.00005 0.00000 0.01361 0.01367 1.78481 A39 1.59642 -0.00013 0.00000 -0.00113 -0.00113 1.59529 A40 2.18406 -0.00028 0.00000 -0.00731 -0.00740 2.17665 A41 1.85952 -0.00017 0.00000 -0.00180 -0.00182 1.85770 A42 2.15925 0.00015 0.00000 -0.00013 -0.00027 2.15898 A43 1.74414 0.00009 0.00000 0.00010 0.00018 1.74433 A44 2.02937 0.00004 0.00000 0.00195 0.00190 2.03127 A45 1.89103 -0.00023 0.00000 -0.00516 -0.00518 1.88585 A46 2.02941 0.00004 0.00000 0.00192 0.00187 2.03128 A47 1.89095 -0.00023 0.00000 -0.00510 -0.00512 1.88583 A48 1.87127 0.00024 0.00000 0.00487 0.00490 1.87616 D1 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 3.12669 -0.00020 0.00000 -0.01322 -0.01321 3.11348 D3 -3.12669 0.00020 0.00000 0.01322 0.01321 -3.11348 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 3.12895 -0.00041 0.00000 -0.04999 -0.04997 3.07898 D6 -0.02331 -0.00045 0.00000 -0.05348 -0.05348 -0.07679 D7 -0.02656 -0.00060 0.00000 -0.06235 -0.06234 -0.08889 D8 3.10436 -0.00063 0.00000 -0.06584 -0.06585 3.03852 D9 0.02639 0.00060 0.00000 0.06248 0.06246 0.08886 D10 -3.10449 0.00063 0.00000 0.06592 0.06593 -3.03856 D11 -3.12911 0.00041 0.00000 0.05012 0.05010 -3.07901 D12 0.02319 0.00045 0.00000 0.05357 0.05357 0.07676 D13 -2.72913 0.00014 0.00000 -0.03788 -0.03788 -2.76701 D14 -0.02587 -0.00059 0.00000 -0.06178 -0.06176 -0.08763 D15 1.86944 -0.00034 0.00000 -0.05281 -0.05279 1.81665 D16 0.40146 0.00010 0.00000 -0.04140 -0.04141 0.36005 D17 3.10472 -0.00063 0.00000 -0.06530 -0.06530 3.03942 D18 -1.28316 -0.00038 0.00000 -0.05633 -0.05633 -1.33949 D19 -2.67502 0.00080 0.00000 0.02594 0.02600 -2.64902 D20 -0.00034 0.00000 0.00000 0.00029 0.00029 -0.00005 D21 1.85713 0.00078 0.00000 0.01816 0.01821 1.87534 D22 0.00061 0.00000 0.00000 -0.00054 -0.00054 0.00008 D23 2.67529 -0.00080 0.00000 -0.02619 -0.02624 2.64905 D24 -1.75042 -0.00003 0.00000 -0.00832 -0.00832 -1.75874 D25 1.75113 0.00002 0.00000 0.00771 0.00770 1.75884 D26 -1.85737 -0.00078 0.00000 -0.01795 -0.01800 -1.87537 D27 0.00010 0.00000 0.00000 -0.00008 -0.00008 0.00002 D28 2.92150 0.00018 0.00000 -0.00090 -0.00057 2.92092 D29 0.68343 0.00016 0.00000 -0.00042 -0.00021 0.68322 D30 -1.49604 0.00005 0.00000 -0.00236 -0.00206 -1.49810 D31 0.92215 0.00019 0.00000 0.00222 0.00227 0.92442 D32 -1.31591 0.00017 0.00000 0.00270 0.00262 -1.31329 D33 2.78780 0.00006 0.00000 0.00076 0.00078 2.78858 D34 -1.20171 0.00019 0.00000 0.00218 0.00215 -1.19956 D35 2.84342 0.00018 0.00000 0.00265 0.00251 2.84593 D36 0.66394 0.00006 0.00000 0.00072 0.00066 0.66461 D37 0.02637 0.00058 0.00000 0.06136 0.06134 0.08771 D38 -3.10425 0.00062 0.00000 0.06492 0.06491 -3.03934 D39 2.72875 -0.00014 0.00000 0.03822 0.03821 2.76697 D40 -0.40187 -0.00010 0.00000 0.04178 0.04179 -0.36008 D41 -1.86945 0.00034 0.00000 0.05279 0.05277 -1.81668 D42 1.28312 0.00038 0.00000 0.05636 0.05635 1.33946 D43 1.20152 -0.00019 0.00000 -0.00201 -0.00198 1.19953 D44 -2.84362 -0.00017 0.00000 -0.00248 -0.00234 -2.84596 D45 -0.66413 -0.00006 0.00000 -0.00056 -0.00051 -0.66464 D46 -0.92239 -0.00019 0.00000 -0.00200 -0.00205 -0.92444 D47 1.31566 -0.00017 0.00000 -0.00248 -0.00241 1.31325 D48 -2.78804 -0.00006 0.00000 -0.00056 -0.00058 -2.78861 D49 -2.92164 -0.00018 0.00000 0.00104 0.00072 -2.92092 D50 -0.68359 -0.00016 0.00000 0.00057 0.00036 -0.68323 D51 1.49590 -0.00005 0.00000 0.00249 0.00219 1.49809 D52 1.30621 -0.00014 0.00000 -0.00196 -0.00197 1.30424 D53 -1.71551 0.00012 0.00000 0.00914 0.00915 -1.70636 D54 -3.06241 0.00041 0.00000 0.01949 0.01941 -3.04299 D55 0.19905 0.00066 0.00000 0.03059 0.03053 0.22959 D56 -0.32991 -0.00026 0.00000 -0.00334 -0.00332 -0.33323 D57 2.93155 0.00000 0.00000 0.00776 0.00780 2.93935 D58 -1.21697 -0.00046 0.00000 -0.00313 -0.00308 -1.22005 D59 0.98199 -0.00033 0.00000 0.00047 0.00051 0.98251 D60 3.08969 -0.00017 0.00000 0.00418 0.00420 3.09389 D61 0.49675 0.00044 0.00000 0.00518 0.00520 0.50194 D62 2.69571 0.00058 0.00000 0.00878 0.00879 2.70450 D63 -1.47977 0.00074 0.00000 0.01249 0.01247 -1.46730 D64 -3.04662 -0.00034 0.00000 -0.01936 -0.01936 -3.06598 D65 -0.84765 -0.00020 0.00000 -0.01576 -0.01577 -0.86342 D66 1.26004 -0.00004 0.00000 -0.01205 -0.01208 1.24796 D67 -0.00014 0.00000 0.00000 0.00012 0.00012 -0.00002 D68 -3.02134 0.00026 0.00000 0.01116 0.01118 -3.01016 D69 3.02119 -0.00026 0.00000 -0.01102 -0.01104 3.01014 D70 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D71 -1.30652 0.00014 0.00000 0.00215 0.00216 -1.30436 D72 3.06168 -0.00040 0.00000 -0.01887 -0.01880 3.04288 D73 0.33011 0.00026 0.00000 0.00316 0.00314 0.33325 D74 1.71508 -0.00011 0.00000 -0.00884 -0.00885 1.70623 D75 -0.19990 -0.00066 0.00000 -0.02987 -0.02981 -0.22971 D76 -2.93147 0.00000 0.00000 -0.00784 -0.00787 -2.93934 D77 1.21737 0.00046 0.00000 0.00284 0.00278 1.22015 D78 -0.98157 0.00032 0.00000 -0.00078 -0.00083 -0.98240 D79 -3.08923 0.00016 0.00000 -0.00452 -0.00454 -3.09377 D80 -0.49681 -0.00044 0.00000 -0.00513 -0.00514 -0.50195 D81 -2.69575 -0.00058 0.00000 -0.00875 -0.00875 -2.70450 D82 1.47978 -0.00074 0.00000 -0.01248 -0.01247 1.46731 D83 3.04749 0.00033 0.00000 0.01862 0.01862 3.06611 D84 0.84855 0.00020 0.00000 0.01500 0.01500 0.86356 D85 -1.25911 0.00004 0.00000 0.01126 0.01129 -1.24781 Item Value Threshold Converged? Maximum Force 0.001770 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.158894 0.001800 NO RMS Displacement 0.026788 0.001200 NO Predicted change in Energy=-4.270774D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.239704 0.671299 0.418733 2 1 0 -3.003631 1.255226 0.926220 3 6 0 -2.239257 -0.672837 0.418697 4 1 0 -3.002794 -1.257298 0.926158 5 6 0 -1.205482 -1.461490 -0.310743 6 6 0 -0.101225 -0.705193 -0.947059 7 1 0 0.393373 -1.249450 -1.743442 8 6 0 -0.101673 0.705125 -0.947006 9 1 0 0.392523 1.249740 -1.743395 10 6 0 -1.206457 1.460667 -0.310678 11 8 0 -1.296047 -2.684398 -0.380179 12 8 0 -1.297844 2.683512 -0.380099 13 6 0 1.505012 -1.155123 0.530004 14 6 0 2.597650 -0.699163 -0.227703 15 6 0 2.597106 0.700914 -0.227770 16 6 0 1.504101 1.156102 0.529878 17 1 0 1.311536 -2.194658 0.771268 18 1 0 3.251988 -1.328170 -0.822131 19 1 0 3.250959 1.330371 -0.822257 20 1 0 1.309891 2.195510 0.771112 21 6 0 1.077986 0.000365 1.401848 22 1 0 0.039473 -0.000034 1.731943 23 1 0 1.712515 0.000678 2.303710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087244 0.000000 3 C 1.344136 2.135246 0.000000 4 H 2.135245 2.512524 1.087244 0.000000 5 C 2.480028 3.484819 1.490888 2.191335 0.000000 6 C 2.886730 3.971949 2.537227 3.497551 1.481981 7 H 3.911185 4.994010 3.455151 4.319812 2.157296 8 C 2.537235 3.497563 2.886727 3.971945 2.513453 9 H 3.455143 4.319808 3.911165 4.993989 3.457872 10 C 1.490886 2.191337 2.480021 3.484813 2.922157 11 O 3.576234 4.488113 2.360980 2.579945 1.228221 12 O 2.360981 2.579957 3.576228 4.488111 4.146610 13 C 4.167865 5.127829 3.776843 4.526334 2.854382 14 C 5.069126 6.043635 4.879979 5.745249 3.879672 15 C 4.879915 5.745191 5.069075 6.043594 4.375221 16 C 3.776699 4.526208 4.167746 5.127732 3.860087 17 H 4.577039 5.526878 3.879224 4.417700 2.836135 18 H 5.974638 6.990239 5.667706 6.494909 4.488690 19 H 5.667611 6.494823 5.974553 6.990166 5.283560 20 H 3.879048 4.417540 4.576905 5.526769 4.568496 21 C 3.524731 4.296568 3.524754 4.296599 3.206901 22 H 2.714747 3.389004 2.714754 3.389010 2.803271 23 H 4.429775 5.070839 4.429831 5.070927 4.181867 6 7 8 9 10 6 C 0.000000 7 H 1.084006 0.000000 8 C 1.410318 2.167889 0.000000 9 H 2.167879 2.499190 1.084007 0.000000 10 C 2.513457 3.457890 1.481993 2.157291 0.000000 11 O 2.380379 2.602249 3.638226 4.493002 4.146615 12 O 3.638222 4.493006 2.380383 2.602233 1.228218 13 C 2.228038 2.532428 2.867668 3.491323 3.860203 14 C 2.793105 2.731138 3.126622 3.310306 4.375269 15 C 3.126581 3.310230 2.792979 2.731028 3.879587 16 C 2.867548 3.491186 2.227797 2.532221 2.854193 17 H 2.677134 2.839050 3.654910 4.362567 4.568621 18 H 3.412880 3.004445 3.923892 3.958647 5.283647 19 H 3.923804 3.958517 3.412718 3.004272 4.488569 20 H 3.654783 4.362423 2.676881 2.838800 2.835889 21 C 2.721344 3.453054 2.721286 3.453020 3.206853 22 H 2.773823 3.710065 2.773795 3.710061 2.803264 23 H 3.788854 4.436485 3.788758 4.436394 4.181745 11 12 13 14 15 11 O 0.000000 12 O 5.367909 0.000000 13 C 3.318592 4.839360 0.000000 14 C 4.373246 5.161452 1.405658 0.000000 15 C 5.161415 4.373161 2.282928 1.400077 0.000000 16 C 4.839264 3.318423 2.311225 2.282934 1.405663 17 H 2.892259 5.650756 1.084562 2.211004 3.321913 18 H 4.766477 6.081937 2.215883 1.084967 2.213440 19 H 6.081864 4.766352 3.324849 2.213440 1.084968 20 H 5.650653 2.892009 3.364958 3.321910 2.210997 21 C 4.002450 4.002397 1.509177 2.335413 2.335412 22 H 3.667490 3.667500 2.219615 3.297463 3.297467 23 H 4.844001 4.843830 2.127197 2.771515 2.771502 16 17 18 19 20 16 C 0.000000 17 H 3.364958 0.000000 18 H 3.324853 2.656140 0.000000 19 H 2.215887 4.327414 2.658541 0.000000 20 H 1.084564 4.390169 4.327411 2.656132 0.000000 21 C 1.509183 2.295714 3.381919 3.381919 2.295707 22 H 2.219627 2.712455 4.313640 4.313648 2.712484 23 H 2.127186 2.707151 3.729169 3.729151 2.707074 21 22 23 21 C 0.000000 22 H 1.089712 0.000000 23 H 1.102716 1.768047 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 2.201388 -0.672043 0.515855 2 1 0 2.946882 -1.256225 1.049773 3 6 0 2.201384 0.672092 0.515829 4 1 0 2.946872 1.256299 1.049730 5 6 0 1.194047 1.461090 -0.249352 6 6 0 0.112504 0.705161 -0.923965 7 1 0 -0.353722 1.249587 -1.737170 8 6 0 0.112488 -0.705157 -0.923924 9 1 0 -0.353694 -1.249603 -1.737141 10 6 0 1.194061 -1.461067 -0.249309 11 8 0 1.287389 2.683969 -0.315551 12 8 0 1.287422 -2.683940 -0.315511 13 6 0 -1.544329 1.155607 0.495948 14 6 0 -2.609910 0.700012 -0.299567 15 6 0 -2.609824 -0.700065 -0.299642 16 6 0 -1.544171 -1.155618 0.495810 17 1 0 -1.359079 2.195077 0.743860 18 1 0 -3.242823 1.329238 -0.916535 19 1 0 -3.242662 -1.329303 -0.916676 20 1 0 -1.358869 -2.195092 0.743678 21 6 0 -1.148476 -0.000027 1.382191 22 1 0 -0.122161 0.000028 1.748453 23 1 0 -1.814201 -0.000140 2.261278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1240709 0.8896893 0.5916594 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.7033298097 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.87D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_TSopt_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000002 0.003328 0.000064 Ang= -0.38 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.526510761 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0093 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 -0.000049242 -0.000099880 0.000050735 2 1 0.000038131 -0.000066848 0.000058784 3 6 -0.000049384 0.000100293 0.000051574 4 1 0.000037823 0.000067100 0.000058804 5 6 -0.000097157 -0.000261466 0.000028408 6 6 0.000096780 -0.000194526 -0.000248116 7 1 -0.000048919 0.000064939 0.000104124 8 6 0.000101473 0.000193482 -0.000251442 9 1 -0.000051202 -0.000065039 0.000102542 10 6 -0.000103201 0.000260039 0.000027874 11 8 -0.000235198 0.000435601 -0.000178907 12 8 -0.000233210 -0.000435854 -0.000178026 13 6 0.000345972 0.000174707 0.000102986 14 6 -0.000040398 0.000235324 0.000203859 15 6 -0.000034236 -0.000236385 0.000205205 16 6 0.000344713 -0.000169876 0.000107036 17 1 0.000101346 0.000032695 0.000028821 18 1 -0.000072691 0.000028364 -0.000052522 19 1 -0.000072679 -0.000028464 -0.000052133 20 1 0.000102360 -0.000032956 0.000028630 21 6 -0.000080284 -0.000000916 -0.000055918 22 1 0.000000952 0.000000447 -0.000019520 23 1 -0.000001751 -0.000000781 -0.000122796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435854 RMS 0.000152238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406526 RMS 0.000100898 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02849 0.00270 0.00483 0.00587 0.00903 Eigenvalues --- 0.01177 0.01234 0.01466 0.01495 0.01932 Eigenvalues --- 0.02053 0.02165 0.02252 0.02990 0.03170 Eigenvalues --- 0.03174 0.03729 0.03855 0.03985 0.04197 Eigenvalues --- 0.04438 0.05067 0.05272 0.05566 0.05616 Eigenvalues --- 0.06589 0.07589 0.07987 0.08841 0.09241 Eigenvalues --- 0.10186 0.10450 0.10942 0.11753 0.14599 Eigenvalues --- 0.15663 0.15774 0.17481 0.20120 0.21175 Eigenvalues --- 0.22476 0.24155 0.25039 0.28198 0.30274 Eigenvalues --- 0.30357 0.30942 0.31695 0.33099 0.33794 Eigenvalues --- 0.34477 0.34493 0.35005 0.35069 0.38192 Eigenvalues --- 0.38211 0.38354 0.38696 0.39908 0.42582 Eigenvalues --- 0.59048 0.87788 0.88039 Eigenvectors required to have negative eigenvalues: R13 R10 D19 D23 D80 1 0.56224 0.56166 -0.14970 0.14958 0.14926 D61 D40 D16 D82 D63 1 -0.14926 0.12148 -0.12130 0.10963 -0.10961 RFO step: Lambda0=3.029192417D-06 Lambda=-4.74387303D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00780725 RMS(Int)= 0.00005218 Iteration 2 RMS(Cart)= 0.00006577 RMS(Int)= 0.00001435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05459 -0.00004 0.00000 -0.00011 -0.00011 2.05448 R2 2.54005 -0.00028 0.00000 -0.00038 -0.00037 2.53968 R3 2.81737 0.00000 0.00000 -0.00007 -0.00006 2.81731 R4 2.05459 -0.00004 0.00000 -0.00011 -0.00011 2.05448 R5 2.81737 0.00000 0.00000 -0.00006 -0.00006 2.81731 R6 2.80054 0.00021 0.00000 0.00062 0.00062 2.80115 R7 2.32100 -0.00041 0.00000 -0.00055 -0.00055 2.32045 R8 2.04847 -0.00013 0.00000 -0.00034 -0.00034 2.04814 R9 2.66511 0.00002 0.00000 0.00171 0.00170 2.66681 R10 4.21038 0.00033 0.00000 -0.00283 -0.00283 4.20755 R11 2.04848 -0.00013 0.00000 -0.00034 -0.00034 2.04814 R12 2.80056 0.00021 0.00000 0.00063 0.00062 2.80118 R13 4.20993 0.00033 0.00000 -0.00266 -0.00266 4.20727 R14 2.32100 -0.00041 0.00000 -0.00055 -0.00055 2.32045 R15 2.65631 -0.00017 0.00000 0.00070 0.00070 2.65701 R16 2.04953 -0.00004 0.00000 0.00004 0.00004 2.04957 R17 2.85193 -0.00016 0.00000 -0.00037 -0.00038 2.85155 R18 2.64576 -0.00027 0.00000 -0.00168 -0.00167 2.64410 R19 2.05029 -0.00003 0.00000 -0.00008 -0.00008 2.05022 R20 2.65632 -0.00017 0.00000 0.00070 0.00071 2.65703 R21 2.05029 -0.00003 0.00000 -0.00008 -0.00008 2.05022 R22 2.04953 -0.00004 0.00000 0.00004 0.00004 2.04957 R23 2.85194 -0.00016 0.00000 -0.00037 -0.00038 2.85157 R24 2.05926 -0.00001 0.00000 -0.00019 -0.00019 2.05907 R25 2.08383 -0.00010 0.00000 -0.00033 -0.00033 2.08350 A1 2.13805 -0.00006 0.00000 -0.00006 -0.00004 2.13801 A2 2.01635 0.00006 0.00000 0.00076 0.00078 2.01713 A3 2.12848 -0.00001 0.00000 -0.00081 -0.00087 2.12761 A4 2.13805 -0.00006 0.00000 -0.00006 -0.00004 2.13801 A5 2.12848 -0.00001 0.00000 -0.00082 -0.00087 2.12762 A6 2.01634 0.00007 0.00000 0.00076 0.00079 2.01713 A7 2.04517 0.00012 0.00000 0.00068 0.00061 2.04578 A8 2.09812 -0.00019 0.00000 -0.00029 -0.00026 2.09787 A9 2.13980 0.00007 0.00000 -0.00041 -0.00038 2.13942 A10 1.98143 0.00006 0.00000 -0.00119 -0.00118 1.98025 A11 2.10607 -0.00012 0.00000 -0.00138 -0.00143 2.10464 A12 1.72083 0.00020 0.00000 0.00550 0.00552 1.72635 A13 2.09700 0.00001 0.00000 -0.00093 -0.00092 2.09607 A14 1.62755 -0.00002 0.00000 0.00236 0.00236 1.62990 A15 1.77434 -0.00005 0.00000 -0.00019 -0.00019 1.77415 A16 2.09698 0.00001 0.00000 -0.00092 -0.00092 2.09606 A17 2.10606 -0.00012 0.00000 -0.00139 -0.00144 2.10462 A18 1.77443 -0.00005 0.00000 -0.00021 -0.00021 1.77422 A19 1.98141 0.00006 0.00000 -0.00118 -0.00118 1.98023 A20 1.62756 -0.00002 0.00000 0.00239 0.00238 1.62994 A21 1.72084 0.00020 0.00000 0.00550 0.00552 1.72635 A22 2.04517 0.00012 0.00000 0.00068 0.00061 2.04579 A23 2.09813 -0.00019 0.00000 -0.00029 -0.00026 2.09787 A24 2.13979 0.00007 0.00000 -0.00042 -0.00038 2.13940 A25 1.70876 0.00001 0.00000 0.00021 0.00021 1.70897 A26 1.78485 -0.00001 0.00000 0.00350 0.00350 1.78835 A27 1.59518 0.00003 0.00000 0.00076 0.00076 1.59594 A28 2.17668 0.00000 0.00000 -0.00145 -0.00145 2.17523 A29 1.85771 -0.00001 0.00000 -0.00022 -0.00022 1.85749 A30 2.15900 -0.00001 0.00000 -0.00048 -0.00049 2.15851 A31 1.90086 0.00002 0.00000 0.00003 0.00003 1.90088 A32 2.18470 -0.00001 0.00000 -0.00024 -0.00024 2.18447 A33 2.18947 -0.00001 0.00000 0.00002 0.00002 2.18949 A34 1.90086 0.00002 0.00000 0.00003 0.00002 1.90088 A35 2.18947 -0.00001 0.00000 0.00002 0.00002 2.18949 A36 2.18470 -0.00001 0.00000 -0.00024 -0.00024 2.18446 A37 1.70883 0.00001 0.00000 0.00019 0.00019 1.70902 A38 1.78481 -0.00001 0.00000 0.00353 0.00354 1.78835 A39 1.59529 0.00002 0.00000 0.00072 0.00072 1.59601 A40 2.17665 0.00000 0.00000 -0.00145 -0.00145 2.17521 A41 1.85770 -0.00001 0.00000 -0.00022 -0.00022 1.85747 A42 2.15898 -0.00001 0.00000 -0.00046 -0.00047 2.15850 A43 1.74433 -0.00001 0.00000 -0.00028 -0.00028 1.74405 A44 2.03127 0.00003 0.00000 0.00001 0.00001 2.03128 A45 1.88585 -0.00004 0.00000 -0.00027 -0.00027 1.88559 A46 2.03128 0.00003 0.00000 0.00001 0.00000 2.03128 A47 1.88583 -0.00004 0.00000 -0.00025 -0.00025 1.88558 A48 1.87616 0.00003 0.00000 0.00067 0.00067 1.87684 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.11348 -0.00005 0.00000 -0.00511 -0.00511 3.10837 D3 -3.11348 0.00005 0.00000 0.00509 0.00510 -3.10838 D4 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D5 3.07898 -0.00006 0.00000 -0.01475 -0.01475 3.06423 D6 -0.07679 -0.00012 0.00000 -0.01686 -0.01686 -0.09365 D7 -0.08889 -0.00011 0.00000 -0.01952 -0.01952 -0.10841 D8 3.03852 -0.00016 0.00000 -0.02163 -0.02163 3.01689 D9 0.08886 0.00011 0.00000 0.01955 0.01955 0.10841 D10 -3.03856 0.00016 0.00000 0.02168 0.02169 -3.01688 D11 -3.07901 0.00006 0.00000 0.01476 0.01476 -3.06424 D12 0.07676 0.00012 0.00000 0.01689 0.01689 0.09366 D13 -2.76701 0.00000 0.00000 -0.01136 -0.01136 -2.77836 D14 -0.08763 -0.00010 0.00000 -0.01925 -0.01925 -0.10688 D15 1.81665 -0.00007 0.00000 -0.01625 -0.01625 1.80039 D16 0.36005 -0.00005 0.00000 -0.01354 -0.01354 0.34650 D17 3.03942 -0.00016 0.00000 -0.02144 -0.02143 3.01799 D18 -1.33949 -0.00013 0.00000 -0.01844 -0.01844 -1.35793 D19 -2.64902 0.00011 0.00000 0.00850 0.00850 -2.64052 D20 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D21 1.87534 0.00016 0.00000 0.00607 0.00607 1.88141 D22 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D23 2.64905 -0.00011 0.00000 -0.00848 -0.00848 2.64057 D24 -1.75874 0.00005 0.00000 -0.00242 -0.00242 -1.76116 D25 1.75884 -0.00005 0.00000 0.00242 0.00242 1.76126 D26 -1.87537 -0.00016 0.00000 -0.00607 -0.00607 -1.88145 D27 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D28 2.92092 0.00009 0.00000 -0.00034 -0.00031 2.92061 D29 0.68322 0.00008 0.00000 -0.00007 -0.00005 0.68317 D30 -1.49810 0.00008 0.00000 -0.00043 -0.00040 -1.49850 D31 0.92442 0.00001 0.00000 -0.00031 -0.00030 0.92411 D32 -1.31329 0.00000 0.00000 -0.00004 -0.00004 -1.31333 D33 2.78858 0.00000 0.00000 -0.00040 -0.00040 2.78818 D34 -1.19956 0.00002 0.00000 0.00004 0.00004 -1.19952 D35 2.84593 0.00001 0.00000 0.00031 0.00030 2.84623 D36 0.66461 0.00001 0.00000 -0.00005 -0.00005 0.66455 D37 0.08771 0.00010 0.00000 0.01923 0.01923 0.10693 D38 -3.03934 0.00016 0.00000 0.02139 0.02139 -3.01795 D39 2.76697 -0.00001 0.00000 0.01134 0.01133 2.77830 D40 -0.36008 0.00005 0.00000 0.01350 0.01349 -0.34659 D41 -1.81668 0.00007 0.00000 0.01626 0.01626 -1.80041 D42 1.33946 0.00013 0.00000 0.01842 0.01842 1.35789 D43 1.19953 -0.00002 0.00000 -0.00003 -0.00003 1.19950 D44 -2.84596 -0.00001 0.00000 -0.00029 -0.00029 -2.84625 D45 -0.66464 -0.00001 0.00000 0.00007 0.00007 -0.66456 D46 -0.92444 -0.00001 0.00000 0.00030 0.00030 -0.92414 D47 1.31325 0.00000 0.00000 0.00004 0.00005 1.31330 D48 -2.78861 0.00000 0.00000 0.00041 0.00041 -2.78821 D49 -2.92092 -0.00009 0.00000 0.00033 0.00031 -2.92062 D50 -0.68323 -0.00008 0.00000 0.00007 0.00005 -0.68318 D51 1.49809 -0.00008 0.00000 0.00044 0.00041 1.49850 D52 1.30424 0.00005 0.00000 0.00017 0.00017 1.30441 D53 -1.70636 0.00006 0.00000 0.00167 0.00167 -1.70470 D54 -3.04299 0.00005 0.00000 0.00424 0.00424 -3.03876 D55 0.22959 0.00006 0.00000 0.00573 0.00573 0.23532 D56 -0.33323 0.00002 0.00000 -0.00067 -0.00066 -0.33389 D57 2.93935 0.00003 0.00000 0.00083 0.00083 2.94018 D58 -1.22005 -0.00005 0.00000 0.00053 0.00053 -1.21952 D59 0.98251 -0.00001 0.00000 0.00033 0.00033 0.98284 D60 3.09389 0.00001 0.00000 0.00101 0.00101 3.09490 D61 0.50194 -0.00003 0.00000 0.00097 0.00097 0.50291 D62 2.70450 0.00001 0.00000 0.00077 0.00077 2.70527 D63 -1.46730 0.00003 0.00000 0.00145 0.00145 -1.46585 D64 -3.06598 -0.00006 0.00000 -0.00418 -0.00417 -3.07015 D65 -0.86342 -0.00002 0.00000 -0.00437 -0.00437 -0.86780 D66 1.24796 0.00000 0.00000 -0.00369 -0.00369 1.24427 D67 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D68 -3.01016 0.00001 0.00000 0.00153 0.00153 -3.00863 D69 3.01014 -0.00001 0.00000 -0.00154 -0.00154 3.00861 D70 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D71 -1.30436 -0.00004 0.00000 -0.00010 -0.00010 -1.30446 D72 3.04288 -0.00005 0.00000 -0.00419 -0.00419 3.03869 D73 0.33325 -0.00002 0.00000 0.00068 0.00068 0.33393 D74 1.70623 -0.00005 0.00000 -0.00161 -0.00161 1.70462 D75 -0.22971 -0.00006 0.00000 -0.00570 -0.00570 -0.23541 D76 -2.93934 -0.00003 0.00000 -0.00083 -0.00083 -2.94017 D77 1.22015 0.00005 0.00000 -0.00057 -0.00058 1.21957 D78 -0.98240 0.00001 0.00000 -0.00038 -0.00039 -0.98278 D79 -3.09377 -0.00001 0.00000 -0.00107 -0.00107 -3.09484 D80 -0.50195 0.00003 0.00000 -0.00097 -0.00097 -0.50292 D81 -2.70450 -0.00001 0.00000 -0.00078 -0.00078 -2.70528 D82 1.46731 -0.00003 0.00000 -0.00147 -0.00147 1.46584 D83 3.06611 0.00006 0.00000 0.00414 0.00414 3.07025 D84 0.86356 0.00002 0.00000 0.00433 0.00433 0.86789 D85 -1.24781 0.00000 0.00000 0.00365 0.00365 -1.24417 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.047928 0.001800 NO RMS Displacement 0.007807 0.001200 NO Predicted change in Energy=-2.236662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234431 0.671198 0.425521 2 1 0 -2.994392 1.255059 0.938875 3 6 0 -2.233970 -0.672742 0.425510 4 1 0 -2.993533 -1.257130 0.938855 5 6 0 -1.209107 -1.460287 -0.317517 6 6 0 -0.099088 -0.705645 -0.946489 7 1 0 0.394711 -1.248956 -1.743771 8 6 0 -0.099543 0.705569 -0.946459 9 1 0 0.393836 1.249224 -1.743767 10 6 0 -1.210100 1.459448 -0.317485 11 8 0 -1.312232 -2.680710 -0.405515 12 8 0 -1.314040 2.679801 -0.405462 13 6 0 1.504406 -1.154822 0.531526 14 6 0 2.598329 -0.698714 -0.224923 15 6 0 2.597821 0.700480 -0.224957 16 6 0 1.503539 1.155830 0.531447 17 1 0 1.313936 -2.194449 0.774876 18 1 0 3.252494 -1.327719 -0.819472 19 1 0 3.251526 1.329933 -0.819537 20 1 0 1.312358 2.195331 0.774782 21 6 0 1.077134 0.000369 1.403296 22 1 0 0.038571 -0.000011 1.732907 23 1 0 1.711774 0.000641 2.304866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087184 0.000000 3 C 1.343940 2.134995 0.000000 4 H 2.134994 2.512190 1.087184 0.000000 5 C 2.479238 3.484088 1.490858 2.191785 0.000000 6 C 2.887525 3.972625 2.537950 3.498067 1.482307 7 H 3.912186 4.995268 3.456554 4.321660 2.156639 8 C 2.537962 3.498081 2.887528 3.972628 2.513490 9 H 3.456546 4.321654 3.912171 4.995252 3.456163 10 C 1.490855 2.191783 2.479231 3.484081 2.919734 11 O 3.574403 4.486349 2.360537 2.580830 1.227930 12 O 2.360537 2.580835 3.574399 4.486347 4.142351 13 C 4.162269 5.119829 3.770822 4.517504 2.859604 14 C 5.065106 6.037399 4.875947 5.738914 3.883959 15 C 4.875923 5.738894 5.065081 6.037378 4.378377 16 C 3.770744 4.517437 4.162196 5.119767 3.863063 17 H 4.574373 5.521566 3.876246 4.411320 2.845710 18 H 5.970931 6.984706 5.663944 6.489187 4.491705 19 H 5.663905 6.489153 5.970889 6.984669 5.285319 20 H 3.876167 4.411251 4.574306 5.521513 4.573231 21 C 3.517459 4.285705 3.517465 4.285714 3.212727 22 H 2.706717 3.377063 2.706713 3.377058 2.809510 23 H 4.422004 5.058409 4.422027 5.058448 4.188407 6 7 8 9 10 6 C 0.000000 7 H 1.083827 0.000000 8 C 1.411215 2.167986 0.000000 9 H 2.167981 2.498181 1.083829 0.000000 10 C 2.513488 3.456177 1.482321 2.156637 0.000000 11 O 2.380179 2.598942 3.637323 4.488426 4.142352 12 O 3.637316 4.488433 2.380183 2.598933 1.227927 13 C 2.226540 2.533231 2.866731 3.491383 3.863130 14 C 2.792269 2.732325 3.125883 3.310761 4.378398 15 C 3.125878 3.310709 2.792197 2.732298 3.883923 16 C 2.866670 3.491291 2.226390 2.533132 2.859495 17 H 2.678856 2.842976 3.656641 4.364520 4.573289 18 H 3.411189 3.004573 3.922568 3.958141 5.285361 19 H 3.922538 3.958064 3.411100 3.004514 4.491652 20 H 3.656585 4.364436 2.678717 2.842866 2.845587 21 C 2.720928 3.454063 2.720887 3.454062 3.212700 22 H 2.774172 3.711332 2.774152 3.711342 2.809503 23 H 3.788057 4.437072 3.787995 4.437043 4.188341 11 12 13 14 15 11 O 0.000000 12 O 5.360511 0.000000 13 C 3.337638 4.850352 0.000000 14 C 4.387871 5.172388 1.406029 0.000000 15 C 5.172384 4.387818 2.282535 1.399195 0.000000 16 C 4.850309 3.337520 2.310652 2.282541 1.406037 17 H 2.920022 5.661958 1.084584 2.210540 3.320940 18 H 4.778982 6.089734 2.216055 1.084927 2.212609 19 H 6.089709 4.778912 3.324425 2.212609 1.084927 20 H 5.661920 2.919872 3.364458 3.320938 2.210536 21 C 4.021076 4.021029 1.508977 2.335348 2.335348 22 H 3.685602 3.685589 2.219364 3.297521 3.297526 23 H 4.866253 4.866141 2.126695 2.770363 2.770353 16 17 18 19 20 16 C 0.000000 17 H 3.364458 0.000000 18 H 3.324431 2.655405 0.000000 19 H 2.216061 4.326393 2.657652 0.000000 20 H 1.084585 4.389780 4.326391 2.655399 0.000000 21 C 1.508984 2.295259 3.381820 3.381820 2.295259 22 H 2.219371 2.712921 4.313554 4.313560 2.712943 23 H 2.126697 2.705100 3.728250 3.728237 2.705061 21 22 23 21 C 0.000000 22 H 1.089613 0.000000 23 H 1.102541 1.768261 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 2.192124 -0.671969 0.532042 2 1 0 2.931860 -1.256092 1.073853 3 6 0 2.192123 0.671972 0.532038 4 1 0 2.931859 1.256097 1.073846 5 6 0 1.196462 1.459869 -0.249329 6 6 0 0.110851 0.705610 -0.919981 7 1 0 -0.352153 1.249094 -1.735416 8 6 0 0.110824 -0.705604 -0.919959 9 1 0 -0.352132 -1.249087 -1.735424 10 6 0 1.196457 -1.459865 -0.249311 11 8 0 1.303267 2.680258 -0.333327 12 8 0 1.303244 -2.680253 -0.333302 13 6 0 -1.547419 1.155327 0.496132 14 6 0 -2.612006 0.699597 -0.301290 15 6 0 -2.611974 -0.699598 -0.301329 16 6 0 -1.547338 -1.155324 0.496044 17 1 0 -1.365965 2.194888 0.746553 18 1 0 -3.242924 1.328829 -0.920222 19 1 0 -3.242861 -1.328824 -0.920298 20 1 0 -1.365882 -2.194892 0.746441 21 6 0 -1.153929 -0.000014 1.383467 22 1 0 -0.128620 0.000010 1.752249 23 1 0 -1.822322 -0.000073 2.260306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239602 0.8868864 0.5914800 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.4988875908 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_TSopt_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000829 0.000006 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -575.526534548 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0093 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 -0.000023366 -0.000034617 0.000004583 2 1 -0.000004449 -0.000007180 0.000010425 3 6 -0.000023530 0.000034379 0.000004499 4 1 -0.000004474 0.000007174 0.000010458 5 6 0.000025181 -0.000056213 0.000009343 6 6 0.000037529 -0.000037866 -0.000008319 7 1 0.000032127 -0.000005992 -0.000004330 8 6 0.000034016 0.000038158 -0.000009750 9 1 0.000032392 0.000005768 -0.000003850 10 6 0.000026185 0.000056107 0.000008984 11 8 -0.000037183 0.000076377 -0.000006241 12 8 -0.000037364 -0.000076261 -0.000006330 13 6 0.000078370 0.000012114 0.000014107 14 6 -0.000089874 -0.000087121 0.000010067 15 6 -0.000091345 0.000087121 0.000010180 16 6 0.000081328 -0.000012138 0.000015400 17 1 0.000003128 0.000006389 -0.000011458 18 1 -0.000006361 0.000000777 -0.000008008 19 1 -0.000006241 -0.000000779 -0.000007921 20 1 0.000002807 -0.000006501 -0.000011478 21 6 -0.000044609 0.000000275 -0.000024835 22 1 -0.000003081 -0.000000074 0.000002227 23 1 0.000018814 0.000000103 0.000002249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091345 RMS 0.000034648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084590 RMS 0.000020702 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02845 0.00270 0.00483 0.00548 0.00903 Eigenvalues --- 0.01177 0.01234 0.01466 0.01494 0.01931 Eigenvalues --- 0.02053 0.02165 0.02251 0.02991 0.03170 Eigenvalues --- 0.03174 0.03729 0.03854 0.03985 0.04197 Eigenvalues --- 0.04437 0.05066 0.05271 0.05564 0.05609 Eigenvalues --- 0.06589 0.07597 0.07984 0.08841 0.09239 Eigenvalues --- 0.10185 0.10449 0.10940 0.11751 0.14598 Eigenvalues --- 0.15661 0.15767 0.17466 0.20118 0.21175 Eigenvalues --- 0.22471 0.24132 0.25038 0.28197 0.30265 Eigenvalues --- 0.30354 0.30942 0.31682 0.33099 0.33794 Eigenvalues --- 0.34477 0.34493 0.35005 0.35068 0.38192 Eigenvalues --- 0.38211 0.38353 0.38696 0.39896 0.42580 Eigenvalues --- 0.59042 0.87783 0.88036 Eigenvectors required to have negative eigenvalues: R13 R10 D19 D23 D80 1 0.56262 0.56207 -0.14929 0.14918 0.14896 D61 D40 D16 D82 D63 1 -0.14896 0.12225 -0.12208 0.10945 -0.10943 RFO step: Lambda0=6.187101246D-09 Lambda=-6.24982050D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070705 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05448 0.00000 0.00000 0.00001 0.00001 2.05449 R2 2.53968 -0.00006 0.00000 -0.00010 -0.00010 2.53958 R3 2.81731 0.00002 0.00000 0.00009 0.00009 2.81739 R4 2.05448 0.00000 0.00000 0.00001 0.00001 2.05449 R5 2.81731 0.00002 0.00000 0.00008 0.00008 2.81739 R6 2.80115 0.00003 0.00000 0.00010 0.00010 2.80126 R7 2.32045 -0.00007 0.00000 -0.00010 -0.00010 2.32035 R8 2.04814 0.00002 0.00000 0.00005 0.00005 2.04818 R9 2.66681 0.00003 0.00000 0.00022 0.00022 2.66703 R10 4.20755 -0.00002 0.00000 -0.00077 -0.00077 4.20678 R11 2.04814 0.00002 0.00000 0.00004 0.00004 2.04818 R12 2.80118 0.00003 0.00000 0.00007 0.00007 2.80125 R13 4.20727 -0.00002 0.00000 -0.00049 -0.00049 4.20678 R14 2.32045 -0.00007 0.00000 -0.00010 -0.00010 2.32035 R15 2.65701 -0.00008 0.00000 -0.00013 -0.00013 2.65688 R16 2.04957 -0.00001 0.00000 -0.00002 -0.00002 2.04955 R17 2.85155 0.00001 0.00000 0.00000 0.00000 2.85155 R18 2.64410 0.00006 0.00000 0.00011 0.00011 2.64421 R19 2.05022 0.00000 0.00000 0.00000 0.00000 2.05021 R20 2.65703 -0.00008 0.00000 -0.00015 -0.00015 2.65688 R21 2.05022 0.00000 0.00000 0.00000 0.00000 2.05021 R22 2.04957 -0.00001 0.00000 -0.00002 -0.00002 2.04955 R23 2.85157 0.00000 0.00000 -0.00002 -0.00002 2.85155 R24 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 R25 2.08350 0.00001 0.00000 0.00005 0.00005 2.08355 A1 2.13801 -0.00001 0.00000 0.00000 0.00000 2.13800 A2 2.01713 0.00001 0.00000 0.00009 0.00009 2.01722 A3 2.12761 0.00000 0.00000 -0.00010 -0.00010 2.12751 A4 2.13801 -0.00001 0.00000 0.00000 0.00000 2.13801 A5 2.12762 0.00000 0.00000 -0.00010 -0.00010 2.12751 A6 2.01713 0.00001 0.00000 0.00009 0.00009 2.01722 A7 2.04578 0.00002 0.00000 0.00012 0.00012 2.04590 A8 2.09787 -0.00005 0.00000 -0.00015 -0.00015 2.09772 A9 2.13942 0.00002 0.00000 0.00003 0.00003 2.13945 A10 1.98025 0.00001 0.00000 0.00000 0.00000 1.98025 A11 2.10464 -0.00002 0.00000 -0.00018 -0.00018 2.10446 A12 1.72635 0.00002 0.00000 0.00052 0.00052 1.72686 A13 2.09607 0.00001 0.00000 -0.00008 -0.00008 2.09599 A14 1.62990 -0.00001 0.00000 0.00001 0.00001 1.62991 A15 1.77415 0.00000 0.00000 0.00003 0.00003 1.77419 A16 2.09606 0.00001 0.00000 -0.00007 -0.00007 2.09600 A17 2.10462 -0.00002 0.00000 -0.00015 -0.00015 2.10447 A18 1.77422 0.00000 0.00000 -0.00003 -0.00003 1.77419 A19 1.98023 0.00001 0.00000 0.00003 0.00003 1.98025 A20 1.62994 -0.00001 0.00000 -0.00004 -0.00004 1.62990 A21 1.72635 0.00002 0.00000 0.00049 0.00049 1.72684 A22 2.04579 0.00002 0.00000 0.00011 0.00011 2.04589 A23 2.09787 -0.00005 0.00000 -0.00016 -0.00016 2.09772 A24 2.13940 0.00002 0.00000 0.00004 0.00004 2.13945 A25 1.70897 -0.00005 0.00000 -0.00057 -0.00057 1.70839 A26 1.78835 0.00001 0.00000 0.00017 0.00017 1.78852 A27 1.59594 0.00002 0.00000 0.00021 0.00021 1.59616 A28 2.17523 0.00000 0.00000 -0.00004 -0.00004 2.17518 A29 1.85749 0.00001 0.00000 0.00011 0.00011 1.85759 A30 2.15851 0.00000 0.00000 0.00002 0.00002 2.15853 A31 1.90088 0.00000 0.00000 -0.00001 -0.00001 1.90087 A32 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 A33 2.18949 0.00000 0.00000 -0.00002 -0.00002 2.18947 A34 1.90088 0.00000 0.00000 -0.00001 -0.00001 1.90087 A35 2.18949 0.00000 0.00000 -0.00002 -0.00002 2.18947 A36 2.18446 0.00000 0.00000 0.00000 0.00000 2.18447 A37 1.70902 -0.00005 0.00000 -0.00063 -0.00063 1.70839 A38 1.78835 0.00001 0.00000 0.00015 0.00015 1.78850 A39 1.59601 0.00002 0.00000 0.00015 0.00015 1.59616 A40 2.17521 0.00000 0.00000 -0.00002 -0.00002 2.17519 A41 1.85747 0.00001 0.00000 0.00012 0.00012 1.85759 A42 2.15850 0.00000 0.00000 0.00003 0.00003 2.15853 A43 1.74405 0.00000 0.00000 0.00000 0.00000 1.74405 A44 2.03128 0.00000 0.00000 0.00002 0.00002 2.03130 A45 1.88559 -0.00001 0.00000 -0.00008 -0.00008 1.88551 A46 2.03128 0.00000 0.00000 0.00002 0.00002 2.03130 A47 1.88558 -0.00001 0.00000 -0.00007 -0.00007 1.88551 A48 1.87684 0.00000 0.00000 0.00009 0.00009 1.87693 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.10837 0.00000 0.00000 -0.00043 -0.00043 3.10794 D3 -3.10838 0.00000 0.00000 0.00044 0.00044 -3.10794 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 3.06423 0.00000 0.00000 -0.00119 -0.00119 3.06304 D6 -0.09365 -0.00001 0.00000 -0.00154 -0.00154 -0.09519 D7 -0.10841 0.00000 0.00000 -0.00161 -0.00161 -0.11002 D8 3.01689 -0.00002 0.00000 -0.00196 -0.00196 3.01493 D9 0.10841 0.00000 0.00000 0.00162 0.00162 0.11002 D10 -3.01688 0.00002 0.00000 0.00194 0.00194 -3.01494 D11 -3.06424 0.00000 0.00000 0.00121 0.00121 -3.06303 D12 0.09366 0.00001 0.00000 0.00154 0.00154 0.09519 D13 -2.77836 0.00000 0.00000 -0.00105 -0.00105 -2.77941 D14 -0.10688 0.00000 0.00000 -0.00162 -0.00162 -0.10850 D15 1.80039 0.00000 0.00000 -0.00129 -0.00129 1.79910 D16 0.34650 -0.00001 0.00000 -0.00138 -0.00138 0.34512 D17 3.01799 -0.00002 0.00000 -0.00196 -0.00196 3.01603 D18 -1.35793 -0.00001 0.00000 -0.00163 -0.00163 -1.35956 D19 -2.64052 0.00000 0.00000 0.00049 0.00049 -2.64004 D20 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D21 1.88141 0.00002 0.00000 0.00057 0.00057 1.88198 D22 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00002 D23 2.64057 0.00000 0.00000 -0.00054 -0.00054 2.64003 D24 -1.76116 0.00002 0.00000 -0.00002 -0.00002 -1.76119 D25 1.76126 -0.00002 0.00000 -0.00010 -0.00010 1.76116 D26 -1.88145 -0.00002 0.00000 -0.00053 -0.00053 -1.88198 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D28 2.92061 0.00000 0.00000 -0.00016 -0.00016 2.92045 D29 0.68317 0.00002 0.00000 0.00006 0.00006 0.68323 D30 -1.49850 0.00001 0.00000 -0.00006 -0.00006 -1.49856 D31 0.92411 -0.00001 0.00000 -0.00023 -0.00023 0.92388 D32 -1.31333 0.00000 0.00000 -0.00002 -0.00002 -1.31334 D33 2.78818 -0.00001 0.00000 -0.00013 -0.00013 2.78805 D34 -1.19952 -0.00001 0.00000 -0.00016 -0.00016 -1.19967 D35 2.84623 0.00000 0.00000 0.00006 0.00006 2.84628 D36 0.66455 -0.00001 0.00000 -0.00006 -0.00006 0.66450 D37 0.10693 0.00000 0.00000 0.00155 0.00155 0.10848 D38 -3.01795 0.00002 0.00000 0.00191 0.00191 -3.01605 D39 2.77830 0.00000 0.00000 0.00112 0.00112 2.77942 D40 -0.34659 0.00001 0.00000 0.00148 0.00148 -0.34511 D41 -1.80041 0.00000 0.00000 0.00131 0.00131 -1.79911 D42 1.35789 0.00001 0.00000 0.00167 0.00167 1.35955 D43 1.19950 0.00001 0.00000 0.00019 0.00019 1.19969 D44 -2.84625 0.00000 0.00000 -0.00003 -0.00003 -2.84627 D45 -0.66456 0.00001 0.00000 0.00008 0.00008 -0.66448 D46 -0.92414 0.00001 0.00000 0.00027 0.00027 -0.92386 D47 1.31330 0.00000 0.00000 0.00006 0.00006 1.31336 D48 -2.78821 0.00001 0.00000 0.00017 0.00017 -2.78804 D49 -2.92062 0.00000 0.00000 0.00019 0.00019 -2.92043 D50 -0.68318 -0.00002 0.00000 -0.00002 -0.00002 -0.68321 D51 1.49850 -0.00001 0.00000 0.00008 0.00008 1.49858 D52 1.30441 0.00002 0.00000 0.00025 0.00025 1.30466 D53 -1.70470 0.00002 0.00000 0.00050 0.00050 -1.70419 D54 -3.03876 0.00000 0.00000 -0.00001 -0.00001 -3.03877 D55 0.23532 -0.00001 0.00000 0.00024 0.00024 0.23556 D56 -0.33389 0.00002 0.00000 0.00018 0.00018 -0.33371 D57 2.94018 0.00001 0.00000 0.00043 0.00043 2.94061 D58 -1.21952 0.00002 0.00000 0.00021 0.00021 -1.21931 D59 0.98284 0.00002 0.00000 0.00024 0.00024 0.98308 D60 3.09490 0.00003 0.00000 0.00032 0.00032 3.09522 D61 0.50291 -0.00003 0.00000 -0.00032 -0.00032 0.50260 D62 2.70527 -0.00002 0.00000 -0.00028 -0.00028 2.70499 D63 -1.46585 -0.00002 0.00000 -0.00021 -0.00021 -1.46606 D64 -3.07015 0.00000 0.00000 -0.00015 -0.00015 -3.07030 D65 -0.86780 0.00000 0.00000 -0.00011 -0.00011 -0.86791 D66 1.24427 0.00000 0.00000 -0.00004 -0.00004 1.24423 D67 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D68 -3.00863 0.00000 0.00000 0.00025 0.00025 -3.00839 D69 3.00861 0.00000 0.00000 -0.00022 -0.00022 3.00839 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.30446 -0.00002 0.00000 -0.00022 -0.00022 -1.30468 D72 3.03869 0.00000 0.00000 0.00009 0.00009 3.03878 D73 0.33393 -0.00002 0.00000 -0.00023 -0.00023 0.33370 D74 1.70462 -0.00002 0.00000 -0.00044 -0.00044 1.70419 D75 -0.23541 0.00001 0.00000 -0.00012 -0.00012 -0.23554 D76 -2.94017 -0.00001 0.00000 -0.00045 -0.00045 -2.94062 D77 1.21957 -0.00002 0.00000 -0.00027 -0.00027 1.21931 D78 -0.98278 -0.00002 0.00000 -0.00030 -0.00030 -0.98309 D79 -3.09484 -0.00003 0.00000 -0.00038 -0.00038 -3.09522 D80 -0.50292 0.00003 0.00000 0.00033 0.00033 -0.50259 D81 -2.70528 0.00002 0.00000 0.00030 0.00030 -2.70498 D82 1.46584 0.00002 0.00000 0.00022 0.00022 1.46607 D83 3.07025 0.00000 0.00000 0.00003 0.00003 3.07028 D84 0.86789 0.00000 0.00000 0.00000 0.00000 0.86789 D85 -1.24417 0.00000 0.00000 -0.00008 -0.00008 -1.24425 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.004147 0.001800 NO RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-3.093973D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233975 0.671172 0.425921 2 1 0 -2.993723 1.255039 0.939594 3 6 0 -2.233519 -0.672714 0.425924 4 1 0 -2.992869 -1.257096 0.939599 5 6 0 -1.209201 -1.460161 -0.318039 6 6 0 -0.098527 -0.705715 -0.946220 7 1 0 0.395489 -1.248976 -1.743434 8 6 0 -0.099015 0.705616 -0.946229 9 1 0 0.394642 1.249208 -1.743439 10 6 0 -1.210195 1.459312 -0.318049 11 8 0 -1.313547 -2.680309 -0.407640 12 8 0 -1.315370 2.679388 -0.407656 13 6 0 1.504338 -1.154808 0.531890 14 6 0 2.597904 -0.698729 -0.224963 15 6 0 2.597410 0.700524 -0.224970 16 6 0 1.503526 1.155836 0.531884 17 1 0 1.313986 -2.194441 0.775269 18 1 0 3.251680 -1.327708 -0.819964 19 1 0 3.250741 1.329959 -0.819976 20 1 0 1.312430 2.195337 0.775246 21 6 0 1.077161 0.000367 1.403724 22 1 0 0.038632 0.000004 1.733448 23 1 0 1.712000 0.000593 2.305187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087188 0.000000 3 C 1.343886 2.134947 0.000000 4 H 2.134947 2.512134 1.087188 0.000000 5 C 2.479157 3.484031 1.490899 2.191886 0.000000 6 C 2.887685 3.972784 2.538120 3.498221 1.482361 7 H 3.912435 4.995547 3.456859 4.322002 2.156706 8 C 2.538117 3.498218 2.887681 3.972779 2.513508 9 H 3.456859 4.322004 3.912435 4.995546 3.456119 10 C 1.490900 2.191887 2.479157 3.484031 2.919473 11 O 3.574134 4.486089 2.360427 2.580836 1.227876 12 O 2.360428 2.580838 3.574135 4.486090 4.141880 13 C 4.161780 5.119193 3.770307 4.516808 2.859880 14 C 5.064320 6.036531 4.875139 5.738007 3.883618 15 C 4.875121 5.737984 5.064318 6.036532 4.378071 16 C 3.770284 4.516782 4.161770 5.119184 3.863250 17 H 4.574037 5.521076 3.875885 4.410740 2.846219 18 H 5.969938 6.983673 5.662919 6.488100 4.490983 19 H 5.662894 6.488068 5.969930 6.983668 5.284675 20 H 3.875835 4.410683 4.574002 5.521042 4.573462 21 C 3.517059 4.285058 3.517063 4.285064 3.213264 22 H 2.706443 3.376462 2.706444 3.376462 2.810297 23 H 4.421769 5.057896 4.421775 5.057906 4.189097 6 7 8 9 10 6 C 0.000000 7 H 1.083851 0.000000 8 C 1.411331 2.168063 0.000000 9 H 2.168063 2.498184 1.083851 0.000000 10 C 2.513512 3.456120 1.482359 2.156706 0.000000 11 O 2.380202 2.598820 3.637259 4.488137 4.141880 12 O 3.637263 4.488138 2.380201 2.598821 1.227876 13 C 2.226134 2.532886 2.866488 3.491109 3.863251 14 C 2.791237 2.731146 3.125026 3.309772 4.378062 15 C 3.125026 3.309794 2.791227 2.731115 3.883590 16 C 2.866486 3.491123 2.226130 2.532871 2.859854 17 H 2.678624 2.842782 3.656564 4.364379 4.573483 18 H 3.409795 3.002802 3.921416 3.956762 5.284668 19 H 3.921416 3.956784 3.409782 3.002766 4.490947 20 H 3.656549 4.364381 2.678605 2.842757 2.846166 21 C 2.720852 3.454004 2.720854 3.453993 3.213257 22 H 2.774432 3.711604 2.774438 3.711603 2.810300 23 H 3.787945 4.436886 3.787947 4.436873 4.189087 11 12 13 14 15 11 O 0.000000 12 O 5.359698 0.000000 13 C 3.339213 4.851244 0.000000 14 C 4.388562 5.172888 1.405960 0.000000 15 C 5.172908 4.388522 2.282521 1.399253 0.000000 16 C 4.851249 3.339180 2.310645 2.282519 1.405958 17 H 2.922203 5.662777 1.084576 2.210445 3.320916 18 H 4.779209 6.089726 2.215989 1.084925 2.212648 19 H 6.089745 4.779157 3.324385 2.212648 1.084925 20 H 5.662764 2.922139 3.364450 3.320916 2.210446 21 C 4.022754 4.022743 1.508975 2.335384 2.335384 22 H 3.687373 3.687377 2.219375 3.297496 3.297495 23 H 4.868326 4.868309 2.126654 2.770476 2.770478 16 17 18 19 20 16 C 0.000000 17 H 3.364450 0.000000 18 H 3.324383 2.655307 0.000000 19 H 2.215988 4.326341 2.657667 0.000000 20 H 1.084576 4.389778 4.326341 2.655308 0.000000 21 C 1.508973 2.295262 3.381879 3.381879 2.295262 22 H 2.219374 2.712974 4.313515 4.313513 2.712968 23 H 2.126652 2.705040 3.728480 3.728482 2.705046 21 22 23 21 C 0.000000 22 H 1.089615 0.000000 23 H 1.102568 1.768346 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 2.191352 -0.671964 0.533224 2 1 0 2.930720 -1.256098 1.075535 3 6 0 2.191370 0.671921 0.533223 4 1 0 2.930753 1.256037 1.075533 5 6 0 1.196494 1.459728 -0.249313 6 6 0 0.110358 0.705672 -0.919465 7 1 0 -0.352657 1.249104 -1.734961 8 6 0 0.110348 -0.705659 -0.919470 9 1 0 -0.352692 -1.249080 -1.734958 10 6 0 1.196457 -1.459745 -0.249314 11 8 0 1.304616 2.679839 -0.334850 12 8 0 1.304547 -2.679859 -0.334851 13 6 0 -1.547635 1.155336 0.496350 14 6 0 -2.611657 0.699641 -0.301725 15 6 0 -2.611657 -0.699613 -0.301727 16 6 0 -1.547640 -1.155309 0.496351 17 1 0 -1.366352 2.194903 0.746832 18 1 0 -3.242007 1.328848 -0.921256 19 1 0 -3.242007 -1.328819 -0.921259 20 1 0 -1.366345 -2.194876 0.746824 21 6 0 -1.154478 0.000012 1.383852 22 1 0 -0.129301 0.000010 1.753002 23 1 0 -1.823286 0.000014 2.260409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239594 0.8867605 0.5915309 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.5011332590 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_TSopt_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000064 0.000005 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.526534893 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0093 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 0.000000124 -0.000000911 -0.000000720 2 1 -0.000000373 -0.000000581 0.000000357 3 6 0.000000255 0.000001202 -0.000000591 4 1 -0.000000411 0.000000617 0.000000315 5 6 -0.000000308 -0.000001957 -0.000000234 6 6 0.000008287 -0.000008449 0.000003146 7 1 0.000003278 0.000000174 0.000001963 8 6 0.000010655 0.000008455 0.000003649 9 1 0.000002593 -0.000000055 0.000001221 10 6 -0.000002078 0.000001394 -0.000000522 11 8 -0.000001280 0.000002104 0.000001345 12 8 -0.000001143 -0.000002146 0.000001478 13 6 -0.000005614 0.000003917 0.000001124 14 6 -0.000010694 0.000006759 -0.000005082 15 6 -0.000009147 -0.000007254 -0.000004711 16 6 -0.000006850 -0.000002771 0.000000980 17 1 0.000002974 -0.000000119 -0.000002115 18 1 0.000000469 0.000000031 -0.000001280 19 1 0.000000421 -0.000000040 -0.000001278 20 1 0.000003739 0.000000020 -0.000001769 21 6 0.000003318 -0.000000349 0.000002433 22 1 0.000001308 0.000000031 0.000001208 23 1 0.000000477 -0.000000073 -0.000000916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010694 RMS 0.000003623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010823 RMS 0.000002823 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02868 0.00270 0.00483 0.00618 0.00903 Eigenvalues --- 0.01176 0.01234 0.01466 0.01494 0.01933 Eigenvalues --- 0.02053 0.02165 0.02249 0.02993 0.03170 Eigenvalues --- 0.03174 0.03729 0.03854 0.03985 0.04198 Eigenvalues --- 0.04437 0.05065 0.05271 0.05564 0.05593 Eigenvalues --- 0.06589 0.07520 0.07983 0.08819 0.09239 Eigenvalues --- 0.10182 0.10449 0.10940 0.11751 0.14598 Eigenvalues --- 0.15661 0.15747 0.17464 0.20117 0.21171 Eigenvalues --- 0.22470 0.24130 0.25038 0.28197 0.30257 Eigenvalues --- 0.30352 0.30943 0.31680 0.33099 0.33794 Eigenvalues --- 0.34477 0.34493 0.35004 0.35068 0.38192 Eigenvalues --- 0.38211 0.38351 0.38696 0.39878 0.42581 Eigenvalues --- 0.59040 0.87777 0.88036 Eigenvectors required to have negative eigenvalues: R10 R13 D23 D19 D61 1 0.56396 0.56291 0.15117 -0.15098 -0.14734 D80 D16 D40 R9 D63 1 0.14729 -0.11391 0.11362 -0.10983 -0.10812 RFO step: Lambda0=4.364375930D-09 Lambda=-1.18875335D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007456 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R2 2.53958 0.00000 0.00000 0.00000 0.00000 2.53957 R3 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R4 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R5 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R6 2.80126 0.00000 0.00000 -0.00001 -0.00001 2.80125 R7 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R8 2.04818 0.00000 0.00000 -0.00001 -0.00001 2.04818 R9 2.66703 0.00001 0.00000 -0.00002 -0.00002 2.66701 R10 4.20678 -0.00001 0.00000 0.00016 0.00016 4.20694 R11 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R12 2.80125 0.00000 0.00000 0.00000 0.00000 2.80125 R13 4.20678 -0.00001 0.00000 0.00012 0.00012 4.20689 R14 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R15 2.65688 -0.00001 0.00000 -0.00004 -0.00004 2.65684 R16 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R17 2.85155 0.00000 0.00000 -0.00002 -0.00002 2.85153 R18 2.64421 -0.00001 0.00000 0.00000 0.00000 2.64421 R19 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R20 2.65688 0.00000 0.00000 -0.00003 -0.00003 2.65684 R21 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R22 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R23 2.85155 0.00000 0.00000 -0.00001 -0.00001 2.85153 R24 2.05907 0.00000 0.00000 0.00000 0.00000 2.05908 R25 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 A1 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A2 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A3 2.12751 0.00000 0.00000 0.00000 0.00000 2.12751 A4 2.13801 0.00000 0.00000 0.00000 0.00000 2.13800 A5 2.12751 0.00000 0.00000 0.00000 0.00000 2.12751 A6 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A7 2.04590 0.00000 0.00000 0.00000 0.00000 2.04589 A8 2.09772 0.00000 0.00000 -0.00001 -0.00001 2.09771 A9 2.13945 0.00000 0.00000 0.00001 0.00001 2.13946 A10 1.98025 0.00000 0.00000 0.00003 0.00003 1.98028 A11 2.10446 0.00000 0.00000 0.00001 0.00001 2.10447 A12 1.72686 0.00000 0.00000 0.00000 0.00000 1.72686 A13 2.09599 0.00000 0.00000 0.00002 0.00002 2.09601 A14 1.62991 0.00000 0.00000 -0.00010 -0.00010 1.62981 A15 1.77419 0.00000 0.00000 -0.00001 -0.00001 1.77418 A16 2.09600 0.00000 0.00000 0.00002 0.00002 2.09601 A17 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A18 1.77419 0.00000 0.00000 0.00000 0.00000 1.77419 A19 1.98025 0.00000 0.00000 0.00002 0.00002 1.98027 A20 1.62990 0.00000 0.00000 -0.00008 -0.00008 1.62982 A21 1.72684 0.00000 0.00000 0.00002 0.00002 1.72686 A22 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A23 2.09772 0.00000 0.00000 0.00000 0.00000 2.09771 A24 2.13945 0.00000 0.00000 0.00001 0.00001 2.13945 A25 1.70839 -0.00001 0.00000 -0.00015 -0.00015 1.70824 A26 1.78852 0.00000 0.00000 0.00000 0.00000 1.78852 A27 1.59616 0.00001 0.00000 0.00002 0.00002 1.59618 A28 2.17518 0.00000 0.00000 0.00000 0.00000 2.17518 A29 1.85759 0.00000 0.00000 0.00003 0.00003 1.85762 A30 2.15853 0.00000 0.00000 0.00003 0.00003 2.15857 A31 1.90087 0.00000 0.00000 0.00001 0.00001 1.90088 A32 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 A33 2.18947 0.00000 0.00000 -0.00001 -0.00001 2.18946 A34 1.90087 0.00000 0.00000 0.00001 0.00001 1.90088 A35 2.18947 0.00000 0.00000 -0.00001 -0.00001 2.18946 A36 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 A37 1.70839 -0.00001 0.00000 -0.00014 -0.00014 1.70825 A38 1.78850 0.00000 0.00000 0.00002 0.00002 1.78852 A39 1.59616 0.00001 0.00000 0.00002 0.00002 1.59619 A40 2.17519 0.00000 0.00000 -0.00001 -0.00001 2.17518 A41 1.85759 0.00000 0.00000 0.00002 0.00002 1.85762 A42 2.15853 0.00000 0.00000 0.00003 0.00003 2.15856 A43 1.74405 0.00000 0.00000 0.00001 0.00001 1.74407 A44 2.03130 0.00000 0.00000 0.00000 0.00000 2.03130 A45 1.88551 0.00000 0.00000 -0.00001 -0.00001 1.88550 A46 2.03130 0.00000 0.00000 0.00000 0.00000 2.03130 A47 1.88551 0.00000 0.00000 -0.00001 -0.00001 1.88550 A48 1.87693 0.00000 0.00000 -0.00001 -0.00001 1.87692 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.10794 0.00000 0.00000 -0.00002 -0.00002 3.10792 D3 -3.10794 0.00000 0.00000 0.00001 0.00001 -3.10793 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 3.06304 0.00000 0.00000 0.00000 0.00000 3.06303 D6 -0.09519 0.00000 0.00000 -0.00002 -0.00002 -0.09521 D7 -0.11002 0.00000 0.00000 -0.00002 -0.00002 -0.11004 D8 3.01493 0.00000 0.00000 -0.00003 -0.00003 3.01491 D9 0.11002 0.00000 0.00000 0.00002 0.00002 0.11004 D10 -3.01494 0.00000 0.00000 0.00003 0.00003 -3.01490 D11 -3.06303 0.00000 0.00000 0.00000 0.00000 -3.06304 D12 0.09519 0.00000 0.00000 0.00002 0.00002 0.09521 D13 -2.77941 0.00000 0.00000 -0.00012 -0.00012 -2.77953 D14 -0.10850 0.00000 0.00000 0.00000 0.00000 -0.10850 D15 1.79910 0.00000 0.00000 -0.00001 -0.00001 1.79909 D16 0.34512 0.00000 0.00000 -0.00014 -0.00014 0.34498 D17 3.01603 0.00000 0.00000 -0.00002 -0.00002 3.01601 D18 -1.35956 0.00000 0.00000 -0.00003 -0.00003 -1.35959 D19 -2.64004 0.00000 0.00000 -0.00009 -0.00009 -2.64013 D20 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D21 1.88198 0.00000 0.00000 0.00000 0.00000 1.88199 D22 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D23 2.64003 0.00000 0.00000 0.00011 0.00011 2.64014 D24 -1.76119 0.00000 0.00000 0.00013 0.00013 -1.76106 D25 1.76116 0.00000 0.00000 -0.00009 -0.00009 1.76107 D26 -1.88198 0.00000 0.00000 -0.00002 -0.00002 -1.88199 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 2.92045 0.00000 0.00000 -0.00005 -0.00005 2.92040 D29 0.68323 0.00000 0.00000 0.00001 0.00001 0.68324 D30 -1.49856 0.00000 0.00000 -0.00003 -0.00003 -1.49859 D31 0.92388 0.00000 0.00000 -0.00005 -0.00005 0.92383 D32 -1.31334 0.00000 0.00000 0.00001 0.00001 -1.31334 D33 2.78805 0.00000 0.00000 -0.00003 -0.00003 2.78802 D34 -1.19967 0.00000 0.00000 -0.00004 -0.00004 -1.19972 D35 2.84628 0.00000 0.00000 0.00002 0.00002 2.84630 D36 0.66450 0.00000 0.00000 -0.00002 -0.00002 0.66448 D37 0.10848 0.00000 0.00000 0.00003 0.00003 0.10851 D38 -3.01605 0.00000 0.00000 0.00004 0.00004 -3.01601 D39 2.77942 0.00000 0.00000 0.00010 0.00010 2.77952 D40 -0.34511 0.00000 0.00000 0.00011 0.00011 -0.34500 D41 -1.79911 0.00000 0.00000 0.00001 0.00001 -1.79909 D42 1.35955 0.00000 0.00000 0.00002 0.00002 1.35958 D43 1.19969 0.00000 0.00000 0.00003 0.00003 1.19972 D44 -2.84627 0.00000 0.00000 -0.00003 -0.00003 -2.84630 D45 -0.66448 0.00000 0.00000 0.00001 0.00001 -0.66447 D46 -0.92386 0.00000 0.00000 0.00003 0.00003 -0.92383 D47 1.31336 0.00000 0.00000 -0.00002 -0.00002 1.31334 D48 -2.78804 0.00000 0.00000 0.00002 0.00002 -2.78802 D49 -2.92043 0.00000 0.00000 0.00003 0.00003 -2.92040 D50 -0.68321 0.00000 0.00000 -0.00003 -0.00003 -0.68324 D51 1.49858 0.00000 0.00000 0.00001 0.00001 1.49859 D52 1.30466 0.00000 0.00000 0.00006 0.00006 1.30473 D53 -1.70419 0.00000 0.00000 0.00005 0.00005 -1.70414 D54 -3.03877 0.00000 0.00000 -0.00006 -0.00006 -3.03883 D55 0.23556 0.00000 0.00000 -0.00007 -0.00007 0.23549 D56 -0.33371 0.00000 0.00000 0.00008 0.00008 -0.33363 D57 2.94061 0.00000 0.00000 0.00007 0.00007 2.94069 D58 -1.21931 0.00001 0.00000 0.00003 0.00003 -1.21928 D59 0.98308 0.00001 0.00000 0.00005 0.00005 0.98313 D60 3.09522 0.00001 0.00000 0.00003 0.00003 3.09525 D61 0.50260 0.00000 0.00000 -0.00012 -0.00012 0.50248 D62 2.70499 0.00000 0.00000 -0.00010 -0.00010 2.70488 D63 -1.46606 0.00000 0.00000 -0.00011 -0.00011 -1.46618 D64 -3.07030 0.00000 0.00000 0.00001 0.00001 -3.07029 D65 -0.86791 0.00000 0.00000 0.00003 0.00003 -0.86788 D66 1.24423 0.00000 0.00000 0.00001 0.00001 1.24424 D67 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D68 -3.00839 0.00000 0.00000 -0.00001 -0.00001 -3.00840 D69 3.00839 0.00000 0.00000 0.00000 0.00000 3.00839 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.30468 0.00000 0.00000 -0.00006 -0.00006 -1.30473 D72 3.03878 0.00000 0.00000 0.00003 0.00003 3.03882 D73 0.33370 0.00000 0.00000 -0.00007 -0.00007 0.33363 D74 1.70419 0.00000 0.00000 -0.00006 -0.00006 1.70413 D75 -0.23554 0.00000 0.00000 0.00003 0.00003 -0.23550 D76 -2.94062 0.00000 0.00000 -0.00007 -0.00007 -2.94069 D77 1.21931 -0.00001 0.00000 -0.00002 -0.00002 1.21929 D78 -0.98309 -0.00001 0.00000 -0.00004 -0.00004 -0.98312 D79 -3.09522 -0.00001 0.00000 -0.00002 -0.00002 -3.09524 D80 -0.50259 0.00000 0.00000 0.00012 0.00012 -0.50248 D81 -2.70498 0.00000 0.00000 0.00010 0.00010 -2.70489 D82 1.46607 0.00000 0.00000 0.00011 0.00011 1.46618 D83 3.07028 0.00000 0.00000 0.00003 0.00003 3.07031 D84 0.86789 0.00000 0.00000 0.00001 0.00001 0.86790 D85 -1.24425 0.00000 0.00000 0.00002 0.00002 -1.24423 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000313 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-3.761576D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3439 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4909 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0872 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4909 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4824 -DE/DX = 0.0 ! ! R7 R(5,11) 1.2279 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0839 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4113 -DE/DX = 0.0 ! ! R10 R(6,13) 2.2261 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0839 -DE/DX = 0.0 ! ! R12 R(8,10) 1.4824 -DE/DX = 0.0 ! ! R13 R(8,16) 2.2261 -DE/DX = 0.0 ! ! R14 R(10,12) 1.2279 -DE/DX = 0.0 ! ! R15 R(13,14) 1.406 -DE/DX = 0.0 ! ! R16 R(13,17) 1.0846 -DE/DX = 0.0 ! ! R17 R(13,21) 1.509 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3993 -DE/DX = 0.0 ! ! R19 R(14,18) 1.0849 -DE/DX = 0.0 ! ! R20 R(15,16) 1.406 -DE/DX = 0.0 ! ! R21 R(15,19) 1.0849 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0846 -DE/DX = 0.0 ! ! R23 R(16,21) 1.509 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0896 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1026 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.4987 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.5781 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.8975 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.4987 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8975 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.578 -DE/DX = 0.0 ! ! A7 A(3,5,6) 117.2213 -DE/DX = 0.0 ! ! A8 A(3,5,11) 120.1902 -DE/DX = 0.0 ! ! A9 A(6,5,11) 122.5812 -DE/DX = 0.0 ! ! A10 A(5,6,7) 113.46 -DE/DX = 0.0 ! ! A11 A(5,6,8) 120.5768 -DE/DX = 0.0 ! ! A12 A(5,6,13) 98.942 -DE/DX = 0.0 ! ! A13 A(7,6,8) 120.0916 -DE/DX = 0.0 ! ! A14 A(7,6,13) 93.3871 -DE/DX = 0.0 ! ! A15 A(8,6,13) 101.6534 -DE/DX = 0.0 ! ! A16 A(6,8,9) 120.0917 -DE/DX = 0.0 ! ! A17 A(6,8,10) 120.5773 -DE/DX = 0.0 ! ! A18 A(6,8,16) 101.6534 -DE/DX = 0.0 ! ! A19 A(9,8,10) 113.4602 -DE/DX = 0.0 ! ! A20 A(9,8,16) 93.3864 -DE/DX = 0.0 ! ! A21 A(10,8,16) 98.9409 -DE/DX = 0.0 ! ! A22 A(1,10,8) 117.2211 -DE/DX = 0.0 ! ! A23 A(1,10,12) 120.1903 -DE/DX = 0.0 ! ! A24 A(8,10,12) 122.5814 -DE/DX = 0.0 ! ! A25 A(6,13,14) 97.8838 -DE/DX = 0.0 ! ! A26 A(6,13,17) 102.4745 -DE/DX = 0.0 ! ! A27 A(6,13,21) 91.453 -DE/DX = 0.0 ! ! A28 A(14,13,17) 124.6288 -DE/DX = 0.0 ! ! A29 A(14,13,21) 106.4321 -DE/DX = 0.0 ! ! A30 A(17,13,21) 123.6749 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.9121 -DE/DX = 0.0 ! ! A32 A(13,14,18) 125.1607 -DE/DX = 0.0 ! ! A33 A(15,14,18) 125.4473 -DE/DX = 0.0 ! ! A34 A(14,15,16) 108.9121 -DE/DX = 0.0 ! ! A35 A(14,15,19) 125.4473 -DE/DX = 0.0 ! ! A36 A(16,15,19) 125.1607 -DE/DX = 0.0 ! ! A37 A(8,16,15) 97.8835 -DE/DX = 0.0 ! ! A38 A(8,16,20) 102.4735 -DE/DX = 0.0 ! ! A39 A(8,16,21) 91.4533 -DE/DX = 0.0 ! ! A40 A(15,16,20) 124.6291 -DE/DX = 0.0 ! ! A41 A(15,16,21) 106.4323 -DE/DX = 0.0 ! ! A42 A(20,16,21) 123.6749 -DE/DX = 0.0 ! ! A43 A(13,21,16) 99.9269 -DE/DX = 0.0 ! ! A44 A(13,21,22) 116.3848 -DE/DX = 0.0 ! ! A45 A(13,21,23) 108.0316 -DE/DX = 0.0 ! ! A46 A(16,21,22) 116.3848 -DE/DX = 0.0 ! ! A47 A(16,21,23) 108.0316 -DE/DX = 0.0 ! ! A48 A(22,21,23) 107.5403 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 178.0719 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -178.0717 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,10,8) 175.4992 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) -5.454 -DE/DX = 0.0 ! ! D7 D(3,1,10,8) -6.3038 -DE/DX = 0.0 ! ! D8 D(3,1,10,12) 172.7429 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 6.3039 -DE/DX = 0.0 ! ! D10 D(1,3,5,11) -172.7431 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -175.4989 -DE/DX = 0.0 ! ! D12 D(4,3,5,11) 5.4541 -DE/DX = 0.0 ! ! D13 D(3,5,6,7) -159.2483 -DE/DX = 0.0 ! ! D14 D(3,5,6,8) -6.2165 -DE/DX = 0.0 ! ! D15 D(3,5,6,13) 103.0807 -DE/DX = 0.0 ! ! D16 D(11,5,6,7) 19.7741 -DE/DX = 0.0 ! ! D17 D(11,5,6,8) 172.8059 -DE/DX = 0.0 ! ! D18 D(11,5,6,13) -77.8969 -DE/DX = 0.0 ! ! D19 D(5,6,8,9) -151.2629 -DE/DX = 0.0 ! ! D20 D(5,6,8,10) 0.0007 -DE/DX = 0.0 ! ! D21 D(5,6,8,16) 107.8297 -DE/DX = 0.0 ! ! D22 D(7,6,8,9) -0.0012 -DE/DX = 0.0 ! ! D23 D(7,6,8,10) 151.2624 -DE/DX = 0.0 ! ! D24 D(7,6,8,16) -100.9086 -DE/DX = 0.0 ! ! D25 D(13,6,8,9) 100.907 -DE/DX = 0.0 ! ! D26 D(13,6,8,10) -107.8294 -DE/DX = 0.0 ! ! D27 D(13,6,8,16) -0.0004 -DE/DX = 0.0 ! ! D28 D(5,6,13,14) 167.3296 -DE/DX = 0.0 ! ! D29 D(5,6,13,17) 39.1459 -DE/DX = 0.0 ! ! D30 D(5,6,13,21) -85.8613 -DE/DX = 0.0 ! ! D31 D(7,6,13,14) 52.9347 -DE/DX = 0.0 ! ! D32 D(7,6,13,17) -75.2491 -DE/DX = 0.0 ! ! D33 D(7,6,13,21) 159.7437 -DE/DX = 0.0 ! ! D34 D(8,6,13,14) -68.7362 -DE/DX = 0.0 ! ! D35 D(8,6,13,17) 163.0801 -DE/DX = 0.0 ! ! D36 D(8,6,13,21) 38.0728 -DE/DX = 0.0 ! ! D37 D(6,8,10,1) 6.2155 -DE/DX = 0.0 ! ! D38 D(6,8,10,12) -172.8067 -DE/DX = 0.0 ! ! D39 D(9,8,10,1) 159.2491 -DE/DX = 0.0 ! ! D40 D(9,8,10,12) -19.7731 -DE/DX = 0.0 ! ! D41 D(16,8,10,1) -103.0812 -DE/DX = 0.0 ! ! D42 D(16,8,10,12) 77.8967 -DE/DX = 0.0 ! ! D43 D(6,8,16,15) 68.7372 -DE/DX = 0.0 ! ! D44 D(6,8,16,20) -163.0793 -DE/DX = 0.0 ! ! D45 D(6,8,16,21) -38.0721 -DE/DX = 0.0 ! ! D46 D(9,8,16,15) -52.9336 -DE/DX = 0.0 ! ! D47 D(9,8,16,20) 75.25 -DE/DX = 0.0 ! ! D48 D(9,8,16,21) -159.7428 -DE/DX = 0.0 ! ! D49 D(10,8,16,15) -167.3285 -DE/DX = 0.0 ! ! D50 D(10,8,16,20) -39.145 -DE/DX = 0.0 ! ! D51 D(10,8,16,21) 85.8623 -DE/DX = 0.0 ! ! D52 D(6,13,14,15) 74.7518 -DE/DX = 0.0 ! ! D53 D(6,13,14,18) -97.6431 -DE/DX = 0.0 ! ! D54 D(17,13,14,15) -174.1085 -DE/DX = 0.0 ! ! D55 D(17,13,14,18) 13.4965 -DE/DX = 0.0 ! ! D56 D(21,13,14,15) -19.1203 -DE/DX = 0.0 ! ! D57 D(21,13,14,18) 168.4848 -DE/DX = 0.0 ! ! D58 D(6,13,21,16) -69.8612 -DE/DX = 0.0 ! ! D59 D(6,13,21,22) 56.3265 -DE/DX = 0.0 ! ! D60 D(6,13,21,23) 177.343 -DE/DX = 0.0 ! ! D61 D(14,13,21,16) 28.7966 -DE/DX = 0.0 ! ! D62 D(14,13,21,22) 154.9843 -DE/DX = 0.0 ! ! D63 D(14,13,21,23) -83.9992 -DE/DX = 0.0 ! ! D64 D(17,13,21,16) -175.9153 -DE/DX = 0.0 ! ! D65 D(17,13,21,22) -49.7275 -DE/DX = 0.0 ! ! D66 D(17,13,21,23) 71.2889 -DE/DX = 0.0 ! ! D67 D(13,14,15,16) 0.0003 -DE/DX = 0.0 ! ! D68 D(13,14,15,19) -172.3678 -DE/DX = 0.0 ! ! D69 D(18,14,15,16) 172.3681 -DE/DX = 0.0 ! ! D70 D(18,14,15,19) 0.0 -DE/DX = 0.0 ! ! D71 D(14,15,16,8) -74.7525 -DE/DX = 0.0 ! ! D72 D(14,15,16,20) 174.1094 -DE/DX = 0.0 ! ! D73 D(14,15,16,21) 19.1198 -DE/DX = 0.0 ! ! D74 D(19,15,16,8) 97.6428 -DE/DX = 0.0 ! ! D75 D(19,15,16,20) -13.4954 -DE/DX = 0.0 ! ! D76 D(19,15,16,21) -168.4849 -DE/DX = 0.0 ! ! D77 D(8,16,21,13) 69.8611 -DE/DX = 0.0 ! ! D78 D(8,16,21,22) -56.3266 -DE/DX = 0.0 ! ! D79 D(8,16,21,23) -177.3431 -DE/DX = 0.0 ! ! D80 D(15,16,21,13) -28.7964 -DE/DX = 0.0 ! ! D81 D(15,16,21,22) -154.9842 -DE/DX = 0.0 ! ! D82 D(15,16,21,23) 83.9994 -DE/DX = 0.0 ! ! D83 D(20,16,21,13) 175.9141 -DE/DX = 0.0 ! ! D84 D(20,16,21,22) 49.7264 -DE/DX = 0.0 ! ! D85 D(20,16,21,23) -71.2901 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233975 0.671172 0.425921 2 1 0 -2.993723 1.255039 0.939594 3 6 0 -2.233519 -0.672714 0.425924 4 1 0 -2.992869 -1.257096 0.939599 5 6 0 -1.209201 -1.460161 -0.318039 6 6 0 -0.098527 -0.705715 -0.946220 7 1 0 0.395489 -1.248976 -1.743434 8 6 0 -0.099015 0.705616 -0.946229 9 1 0 0.394642 1.249208 -1.743439 10 6 0 -1.210195 1.459312 -0.318049 11 8 0 -1.313547 -2.680309 -0.407640 12 8 0 -1.315370 2.679388 -0.407656 13 6 0 1.504338 -1.154808 0.531890 14 6 0 2.597904 -0.698729 -0.224963 15 6 0 2.597410 0.700524 -0.224970 16 6 0 1.503526 1.155836 0.531884 17 1 0 1.313986 -2.194441 0.775269 18 1 0 3.251680 -1.327708 -0.819964 19 1 0 3.250741 1.329959 -0.819976 20 1 0 1.312430 2.195337 0.775246 21 6 0 1.077161 0.000367 1.403724 22 1 0 0.038632 0.000004 1.733448 23 1 0 1.712000 0.000593 2.305187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087188 0.000000 3 C 1.343886 2.134947 0.000000 4 H 2.134947 2.512134 1.087188 0.000000 5 C 2.479157 3.484031 1.490899 2.191886 0.000000 6 C 2.887685 3.972784 2.538120 3.498221 1.482361 7 H 3.912435 4.995547 3.456859 4.322002 2.156706 8 C 2.538117 3.498218 2.887681 3.972779 2.513508 9 H 3.456859 4.322004 3.912435 4.995546 3.456119 10 C 1.490900 2.191887 2.479157 3.484031 2.919473 11 O 3.574134 4.486089 2.360427 2.580836 1.227876 12 O 2.360428 2.580838 3.574135 4.486090 4.141880 13 C 4.161780 5.119193 3.770307 4.516808 2.859880 14 C 5.064320 6.036531 4.875139 5.738007 3.883618 15 C 4.875121 5.737984 5.064318 6.036532 4.378071 16 C 3.770284 4.516782 4.161770 5.119184 3.863250 17 H 4.574037 5.521076 3.875885 4.410740 2.846219 18 H 5.969938 6.983673 5.662919 6.488100 4.490983 19 H 5.662894 6.488068 5.969930 6.983668 5.284675 20 H 3.875835 4.410683 4.574002 5.521042 4.573462 21 C 3.517059 4.285058 3.517063 4.285064 3.213264 22 H 2.706443 3.376462 2.706444 3.376462 2.810297 23 H 4.421769 5.057896 4.421775 5.057906 4.189097 6 7 8 9 10 6 C 0.000000 7 H 1.083851 0.000000 8 C 1.411331 2.168063 0.000000 9 H 2.168063 2.498184 1.083851 0.000000 10 C 2.513512 3.456120 1.482359 2.156706 0.000000 11 O 2.380202 2.598820 3.637259 4.488137 4.141880 12 O 3.637263 4.488138 2.380201 2.598821 1.227876 13 C 2.226134 2.532886 2.866488 3.491109 3.863251 14 C 2.791237 2.731146 3.125026 3.309772 4.378062 15 C 3.125026 3.309794 2.791227 2.731115 3.883590 16 C 2.866486 3.491123 2.226130 2.532871 2.859854 17 H 2.678624 2.842782 3.656564 4.364379 4.573483 18 H 3.409795 3.002802 3.921416 3.956762 5.284668 19 H 3.921416 3.956784 3.409782 3.002766 4.490947 20 H 3.656549 4.364381 2.678605 2.842757 2.846166 21 C 2.720852 3.454004 2.720854 3.453993 3.213257 22 H 2.774432 3.711604 2.774438 3.711603 2.810300 23 H 3.787945 4.436886 3.787947 4.436873 4.189087 11 12 13 14 15 11 O 0.000000 12 O 5.359698 0.000000 13 C 3.339213 4.851244 0.000000 14 C 4.388562 5.172888 1.405960 0.000000 15 C 5.172908 4.388522 2.282521 1.399253 0.000000 16 C 4.851249 3.339180 2.310645 2.282519 1.405958 17 H 2.922203 5.662777 1.084576 2.210445 3.320916 18 H 4.779209 6.089726 2.215989 1.084925 2.212648 19 H 6.089745 4.779157 3.324385 2.212648 1.084925 20 H 5.662764 2.922139 3.364450 3.320916 2.210446 21 C 4.022754 4.022743 1.508975 2.335384 2.335384 22 H 3.687373 3.687377 2.219375 3.297496 3.297495 23 H 4.868326 4.868309 2.126654 2.770476 2.770478 16 17 18 19 20 16 C 0.000000 17 H 3.364450 0.000000 18 H 3.324383 2.655307 0.000000 19 H 2.215988 4.326341 2.657667 0.000000 20 H 1.084576 4.389778 4.326341 2.655308 0.000000 21 C 1.508973 2.295262 3.381879 3.381879 2.295262 22 H 2.219374 2.712974 4.313515 4.313513 2.712968 23 H 2.126652 2.705040 3.728480 3.728482 2.705046 21 22 23 21 C 0.000000 22 H 1.089615 0.000000 23 H 1.102568 1.768346 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 2.191352 -0.671964 0.533224 2 1 0 2.930720 -1.256098 1.075535 3 6 0 2.191370 0.671921 0.533223 4 1 0 2.930753 1.256037 1.075533 5 6 0 1.196494 1.459728 -0.249313 6 6 0 0.110358 0.705672 -0.919465 7 1 0 -0.352657 1.249104 -1.734961 8 6 0 0.110348 -0.705659 -0.919470 9 1 0 -0.352692 -1.249080 -1.734958 10 6 0 1.196457 -1.459745 -0.249314 11 8 0 1.304616 2.679839 -0.334850 12 8 0 1.304547 -2.679859 -0.334851 13 6 0 -1.547635 1.155336 0.496350 14 6 0 -2.611657 0.699641 -0.301725 15 6 0 -2.611657 -0.699613 -0.301727 16 6 0 -1.547640 -1.155309 0.496351 17 1 0 -1.366352 2.194903 0.746832 18 1 0 -3.242007 1.328848 -0.921256 19 1 0 -3.242007 -1.328819 -0.921259 20 1 0 -1.366345 -2.194876 0.746824 21 6 0 -1.154478 0.000012 1.383852 22 1 0 -0.129301 0.000010 1.753002 23 1 0 -1.823286 0.000014 2.260409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239594 0.8867605 0.5915309 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13735 -19.13734 -10.27826 -10.27826 -10.22333 Alpha occ. eigenvalues -- -10.22332 -10.21701 -10.21619 -10.20897 -10.20798 Alpha occ. eigenvalues -- -10.20749 -10.20657 -10.20603 -1.03518 -1.03315 Alpha occ. eigenvalues -- -0.88725 -0.83576 -0.76865 -0.72794 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54806 Alpha occ. eigenvalues -- -0.53574 -0.49168 -0.48630 -0.47397 -0.46923 Alpha occ. eigenvalues -- -0.44179 -0.41913 -0.40927 -0.40532 -0.39948 Alpha occ. eigenvalues -- -0.39484 -0.38956 -0.38867 -0.38103 -0.37270 Alpha occ. eigenvalues -- -0.33445 -0.28741 -0.25599 -0.25577 -0.25008 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09990 -0.03683 -0.01299 0.03531 0.06751 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12823 0.13238 0.13537 Alpha virt. eigenvalues -- 0.15171 0.15590 0.15962 0.17006 0.17079 Alpha virt. eigenvalues -- 0.18744 0.19216 0.21097 0.22012 0.25351 Alpha virt. eigenvalues -- 0.28248 0.29461 0.29980 0.32264 0.34275 Alpha virt. eigenvalues -- 0.36389 0.39855 0.45834 0.46696 0.47957 Alpha virt. eigenvalues -- 0.49606 0.52000 0.52127 0.53036 0.53641 Alpha virt. eigenvalues -- 0.55466 0.57275 0.57829 0.58670 0.59285 Alpha virt. eigenvalues -- 0.61079 0.62470 0.63899 0.65215 0.65500 Alpha virt. eigenvalues -- 0.67641 0.67943 0.68510 0.72188 0.73958 Alpha virt. eigenvalues -- 0.73981 0.78866 0.79702 0.80345 0.81980 Alpha virt. eigenvalues -- 0.82480 0.82489 0.82716 0.83429 0.84800 Alpha virt. eigenvalues -- 0.86110 0.88186 0.88398 0.89340 0.91002 Alpha virt. eigenvalues -- 0.91387 0.93184 0.94844 0.98571 1.01500 Alpha virt. eigenvalues -- 1.02556 1.03787 1.04649 1.05893 1.06136 Alpha virt. eigenvalues -- 1.09491 1.11592 1.14930 1.16924 1.20942 Alpha virt. eigenvalues -- 1.22201 1.22416 1.23077 1.27285 1.32112 Alpha virt. eigenvalues -- 1.32562 1.39183 1.40226 1.40936 1.43477 Alpha virt. eigenvalues -- 1.44658 1.46107 1.47068 1.51419 1.52261 Alpha virt. eigenvalues -- 1.58382 1.63784 1.64470 1.66248 1.70208 Alpha virt. eigenvalues -- 1.77005 1.77206 1.79798 1.82734 1.83856 Alpha virt. eigenvalues -- 1.84605 1.87610 1.89140 1.89570 1.89791 Alpha virt. eigenvalues -- 1.90943 1.93126 1.95697 1.98326 1.98965 Alpha virt. eigenvalues -- 2.03350 2.05074 2.06064 2.07008 2.07442 Alpha virt. eigenvalues -- 2.09048 2.11483 2.13015 2.17998 2.18849 Alpha virt. eigenvalues -- 2.22719 2.25616 2.25653 2.28320 2.30653 Alpha virt. eigenvalues -- 2.32435 2.37547 2.37589 2.40383 2.45157 Alpha virt. eigenvalues -- 2.45285 2.52411 2.57313 2.58327 2.59382 Alpha virt. eigenvalues -- 2.61406 2.62376 2.63840 2.66181 2.66452 Alpha virt. eigenvalues -- 2.69005 2.71291 2.76348 2.84391 2.92097 Alpha virt. eigenvalues -- 2.95086 2.96445 2.97527 3.02389 3.18323 Alpha virt. eigenvalues -- 3.25169 4.03095 4.03775 4.10316 4.16793 Alpha virt. eigenvalues -- 4.22067 4.31874 4.35932 4.36358 4.46113 Alpha virt. eigenvalues -- 4.52092 4.63747 4.64169 4.90997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250429 0.342214 0.415612 -0.034470 -0.015875 -0.001136 2 H 0.342214 0.557602 -0.034470 -0.006676 0.003337 -0.000714 3 C 0.415612 -0.034470 5.250429 0.342214 0.372384 -0.109487 4 H -0.034470 -0.006676 0.342214 0.557602 -0.031637 0.006805 5 C -0.015875 0.003337 0.372384 -0.031637 4.407490 0.350936 6 C -0.001136 -0.000714 -0.109487 0.006805 0.350936 5.421753 7 H -0.000556 0.000016 0.006352 -0.000153 -0.031534 0.351081 8 C -0.109487 0.006805 -0.001136 -0.000714 -0.006523 0.303542 9 H 0.006352 -0.000153 -0.000556 0.000016 0.002515 -0.030754 10 C 0.372384 -0.031637 -0.015876 0.003337 -0.018526 -0.006522 11 O 0.005980 -0.000069 -0.066247 0.001936 0.509307 -0.073559 12 O -0.066248 0.001936 0.005980 -0.000069 -0.000067 0.005181 13 C -0.000596 0.000003 -0.000192 -0.000003 -0.002308 0.100203 14 C -0.000022 0.000001 0.000027 0.000000 0.000364 -0.007264 15 C 0.000027 0.000000 -0.000022 0.000001 0.000426 -0.024389 16 C -0.000193 -0.000003 -0.000596 0.000003 0.000200 -0.031489 17 H -0.000072 0.000001 0.000270 -0.000011 0.000712 -0.018323 18 H 0.000000 0.000000 0.000002 0.000000 -0.000049 -0.000247 19 H 0.000002 0.000000 0.000000 0.000000 0.000006 -0.000167 20 H 0.000270 -0.000011 -0.000072 0.000001 0.000022 0.001405 21 C -0.003433 0.000007 -0.003433 0.000007 -0.005193 -0.012468 22 H 0.008236 0.000023 0.008237 0.000023 -0.000044 -0.004804 23 H -0.000002 -0.000001 -0.000002 -0.000001 0.000066 0.003331 7 8 9 10 11 12 1 C -0.000556 -0.109487 0.006352 0.372384 0.005980 -0.066248 2 H 0.000016 0.006805 -0.000153 -0.031637 -0.000069 0.001936 3 C 0.006352 -0.001136 -0.000556 -0.015876 -0.066247 0.005980 4 H -0.000153 -0.000714 0.000016 0.003337 0.001936 -0.000069 5 C -0.031534 -0.006523 0.002515 -0.018526 0.509307 -0.000067 6 C 0.351081 0.303542 -0.030754 -0.006522 -0.073559 0.005181 7 H 0.553881 -0.030754 -0.006311 0.002515 0.001894 -0.000054 8 C -0.030754 5.421756 0.351080 0.350936 0.005181 -0.073560 9 H -0.006311 0.351080 0.553881 -0.031534 -0.000054 0.001894 10 C 0.002515 0.350936 -0.031534 4.407489 -0.000067 0.509307 11 O 0.001894 0.005181 -0.000054 -0.000067 8.105480 0.000000 12 O -0.000054 -0.073560 0.001894 0.509307 0.000000 8.105483 13 C -0.010125 -0.031488 0.000950 0.000200 -0.004464 0.000015 14 C -0.003049 -0.024389 -0.000266 0.000426 0.000081 -0.000001 15 C -0.000266 -0.007264 -0.003049 0.000363 -0.000001 0.000081 16 C 0.000950 0.100202 -0.010125 -0.002308 0.000015 -0.004465 17 H 0.000400 0.001405 -0.000059 0.000022 0.005247 0.000000 18 H 0.001006 -0.000167 -0.000030 0.000006 0.000001 0.000000 19 H -0.000030 -0.000247 0.001006 -0.000049 0.000000 0.000001 20 H -0.000059 -0.018324 0.000400 0.000712 0.000000 0.005248 21 C 0.001301 -0.012469 0.001301 -0.005192 -0.000165 -0.000165 22 H 0.000173 -0.004804 0.000173 -0.000044 -0.000123 -0.000123 23 H -0.000033 0.003331 -0.000033 0.000066 -0.000012 -0.000012 13 14 15 16 17 18 1 C -0.000596 -0.000022 0.000027 -0.000193 -0.000072 0.000000 2 H 0.000003 0.000001 0.000000 -0.000003 0.000001 0.000000 3 C -0.000192 0.000027 -0.000022 -0.000596 0.000270 0.000002 4 H -0.000003 0.000000 0.000001 0.000003 -0.000011 0.000000 5 C -0.002308 0.000364 0.000426 0.000200 0.000712 -0.000049 6 C 0.100203 -0.007264 -0.024389 -0.031489 -0.018323 -0.000247 7 H -0.010125 -0.003049 -0.000266 0.000950 0.000400 0.001006 8 C -0.031488 -0.024389 -0.007264 0.100202 0.001405 -0.000167 9 H 0.000950 -0.000266 -0.003049 -0.010125 -0.000059 -0.000030 10 C 0.000200 0.000426 0.000363 -0.002308 0.000022 0.000006 11 O -0.004464 0.000081 -0.000001 0.000015 0.005247 0.000001 12 O 0.000015 -0.000001 0.000081 -0.004465 0.000000 0.000000 13 C 5.067118 0.520122 -0.050010 -0.073435 0.363843 -0.049467 14 C 0.520122 4.897216 0.533642 -0.050010 -0.038371 0.369829 15 C -0.050010 0.533642 4.897214 0.520123 0.006748 -0.047481 16 C -0.073435 -0.050010 0.520123 5.067121 0.005234 0.006183 17 H 0.363843 -0.038371 0.006748 0.005234 0.550631 -0.003472 18 H -0.049467 0.369829 -0.047481 0.006183 -0.003472 0.576060 19 H 0.006183 -0.047481 0.369829 -0.049467 -0.000106 -0.003230 20 H 0.005234 0.006748 -0.038370 0.363842 -0.000127 -0.000106 21 C 0.366938 -0.070151 -0.070151 0.366939 -0.040171 0.006413 22 H -0.033227 0.005172 0.005172 -0.033227 -0.001116 -0.000116 23 H -0.029553 -0.001910 -0.001910 -0.029553 -0.000433 -0.000173 19 20 21 22 23 1 C 0.000002 0.000270 -0.003433 0.008236 -0.000002 2 H 0.000000 -0.000011 0.000007 0.000023 -0.000001 3 C 0.000000 -0.000072 -0.003433 0.008237 -0.000002 4 H 0.000000 0.000001 0.000007 0.000023 -0.000001 5 C 0.000006 0.000022 -0.005193 -0.000044 0.000066 6 C -0.000167 0.001405 -0.012468 -0.004804 0.003331 7 H -0.000030 -0.000059 0.001301 0.000173 -0.000033 8 C -0.000247 -0.018324 -0.012469 -0.004804 0.003331 9 H 0.001006 0.000400 0.001301 0.000173 -0.000033 10 C -0.000049 0.000712 -0.005192 -0.000044 0.000066 11 O 0.000000 0.000000 -0.000165 -0.000123 -0.000012 12 O 0.000001 0.005248 -0.000165 -0.000123 -0.000012 13 C 0.006183 0.005234 0.366938 -0.033227 -0.029553 14 C -0.047481 0.006748 -0.070151 0.005172 -0.001910 15 C 0.369829 -0.038370 -0.070151 0.005172 -0.001910 16 C -0.049467 0.363842 0.366939 -0.033227 -0.029553 17 H -0.000106 -0.000127 -0.040171 -0.001116 -0.000433 18 H -0.003230 -0.000106 0.006413 -0.000116 -0.000173 19 H 0.576060 -0.003472 0.006413 -0.000116 -0.000173 20 H -0.003472 0.550630 -0.040171 -0.001116 -0.000433 21 C 0.006413 -0.040171 5.114964 0.361443 0.350665 22 H -0.000116 -0.001116 0.361443 0.554289 -0.029100 23 H -0.000173 -0.000433 0.350665 -0.029100 0.552825 Mulliken charges: 1 1 C -0.169415 2 H 0.161790 3 C -0.169415 4 H 0.161790 5 C 0.463989 6 C -0.222914 7 H 0.163355 8 C -0.222914 9 H 0.163355 10 C 0.463991 11 O -0.490360 12 O -0.490362 13 C -0.145940 14 C -0.090713 15 C -0.090713 16 C -0.145941 17 H 0.167747 18 H 0.145039 19 H 0.145039 20 H 0.167749 21 C -0.313228 22 H 0.165018 23 H 0.183052 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007625 3 C -0.007625 5 C 0.463989 6 C -0.059559 8 C -0.059559 10 C 0.463991 11 O -0.490360 12 O -0.490362 13 C 0.021807 14 C 0.054326 15 C 0.054326 16 C 0.021808 21 C 0.034843 Electronic spatial extent (au): = 1993.8838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5107 Y= 0.0000 Z= 1.1649 Tot= 2.7678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9508 YY= -90.6806 ZZ= -70.3688 XY= -0.0003 XZ= 4.5498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7159 YY= -14.0138 ZZ= 6.2979 XY= -0.0003 XZ= 4.5498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.2792 YYY= 0.0008 ZZZ= -1.8591 XYY= -30.8286 XXY= -0.0008 XXZ= 0.1910 XZZ= 0.3447 YZZ= 0.0000 YYZ= 8.5111 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.3022 YYYY= -1092.3228 ZZZZ= -303.9683 XXXY= -0.0010 XXXZ= 54.6643 YYYX= -0.0016 YYYZ= -0.0003 ZZZX= -2.3987 ZZZY= -0.0001 XXYY= -393.5397 XXZZ= -261.9374 YYZZ= -198.7467 XXYZ= 0.0001 YYXZ= 16.8238 ZZXY= 0.0001 N-N= 7.675011332590D+02 E-N=-2.873719087400D+03 KE= 5.702133603218D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RB3LYP|6-31G(d)|C11H10O2|MDF14|10-N ov-2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine||Title Card Required||0,1|C,-2.2339750469 ,0.6711715196,0.4259211777|H,-2.9937232871,1.2550386959,0.9395937081|C ,-2.2335185563,-0.6727139763,0.4259237545|H,-2.9928692486,-1.257095632 3,0.9395990738|C,-1.2092008979,-1.4601609465,-0.3180392802|C,-0.098527 4608,-0.7057152667,-0.9462202015|H,0.395489046,-1.2489755655,-1.743434 0941|C,-0.0990153283,0.7056158228,-0.9462293411|H,0.3946418533,1.24920 81041,-1.7434386992|C,-1.210194636,1.4593116071,-0.3180487592|O,-1.313 5465543,-2.6803093368,-0.4076397021|O,-1.3153702814,2.6793883933,-0.40 76562792|C,1.5043376226,-1.1548083276,0.5318902048|C,2.5979044028,-0.6 987294147,-0.2249633966|C,2.5974097934,0.7005239698,-0.2249700455|C,1. 5035262219,1.1558362015,0.5318840097|H,1.3139861514,-2.1944414983,0.77 52693692|H,3.251679859,-1.3277078107,-0.8199639896|H,3.2507407997,1.32 99590308,-0.8199759907|H,1.3124298388,2.1953366868,0.7752463915|C,1.07 71613325,0.0003674261,1.4037241735|H,0.0386319896,0.0000040247,1.73344 80369|H,1.7120003866,0.0005932925,2.3051868793||Version=EM64W-G09RevD. 01|State=1-A|HF=-575.5265349|RMSD=8.070e-009|RMSF=3.623e-006|Dipole=0. 9695764,0.0003376,0.4956956|Quadrupole=5.9932522,-10.4189347,4.4256826 ,0.0055748,-3.3325335,-0.0011098|PG=C01 [X(C11H10O2)]||@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 22 minutes 26.0 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 11:52:43 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_TSopt_B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2339750469,0.6711715196,0.4259211777 H,0,-2.9937232871,1.2550386959,0.9395937081 C,0,-2.2335185563,-0.6727139763,0.4259237545 H,0,-2.9928692486,-1.2570956323,0.9395990738 C,0,-1.2092008979,-1.4601609465,-0.3180392802 C,0,-0.0985274608,-0.7057152667,-0.9462202015 H,0,0.395489046,-1.2489755655,-1.7434340941 C,0,-0.0990153283,0.7056158228,-0.9462293411 H,0,0.3946418533,1.2492081041,-1.7434386992 C,0,-1.210194636,1.4593116071,-0.3180487592 O,0,-1.3135465543,-2.6803093368,-0.4076397021 O,0,-1.3153702814,2.6793883933,-0.4076562792 C,0,1.5043376226,-1.1548083276,0.5318902048 C,0,2.5979044028,-0.6987294147,-0.2249633966 C,0,2.5974097934,0.7005239698,-0.2249700455 C,0,1.5035262219,1.1558362015,0.5318840097 H,0,1.3139861514,-2.1944414983,0.7752693692 H,0,3.251679859,-1.3277078107,-0.8199639896 H,0,3.2507407997,1.3299590308,-0.8199759907 H,0,1.3124298388,2.1953366868,0.7752463915 C,0,1.0771613325,0.0003674261,1.4037241735 H,0,0.0386319896,0.0000040247,1.7334480369 H,0,1.7120003866,0.0005932925,2.3051868793 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3439 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4909 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0872 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4909 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4824 calculate D2E/DX2 analytically ! ! R7 R(5,11) 1.2279 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0839 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.4113 calculate D2E/DX2 analytically ! ! R10 R(6,13) 2.2261 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0839 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.4824 calculate D2E/DX2 analytically ! ! R13 R(8,16) 2.2261 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.2279 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.406 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.0846 calculate D2E/DX2 analytically ! ! R17 R(13,21) 1.509 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.3993 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.0849 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.406 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.0849 calculate D2E/DX2 analytically ! ! R22 R(16,20) 1.0846 calculate D2E/DX2 analytically ! ! R23 R(16,21) 1.509 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0896 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1026 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.4987 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.5781 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 121.8975 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.4987 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.8975 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 115.578 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 117.2213 calculate D2E/DX2 analytically ! ! A8 A(3,5,11) 120.1902 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 122.5812 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 113.46 calculate D2E/DX2 analytically ! ! A11 A(5,6,8) 120.5768 calculate D2E/DX2 analytically ! ! A12 A(5,6,13) 98.942 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.0916 calculate D2E/DX2 analytically ! ! A14 A(7,6,13) 93.3871 calculate D2E/DX2 analytically ! ! A15 A(8,6,13) 101.6534 calculate D2E/DX2 analytically ! ! A16 A(6,8,9) 120.0917 calculate D2E/DX2 analytically ! ! A17 A(6,8,10) 120.5773 calculate D2E/DX2 analytically ! ! A18 A(6,8,16) 101.6534 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 113.4602 calculate D2E/DX2 analytically ! ! A20 A(9,8,16) 93.3864 calculate D2E/DX2 analytically ! ! A21 A(10,8,16) 98.9409 calculate D2E/DX2 analytically ! ! A22 A(1,10,8) 117.2211 calculate D2E/DX2 analytically ! ! A23 A(1,10,12) 120.1903 calculate D2E/DX2 analytically ! ! A24 A(8,10,12) 122.5814 calculate D2E/DX2 analytically ! ! A25 A(6,13,14) 97.8838 calculate D2E/DX2 analytically ! ! A26 A(6,13,17) 102.4745 calculate D2E/DX2 analytically ! ! A27 A(6,13,21) 91.453 calculate D2E/DX2 analytically ! ! A28 A(14,13,17) 124.6288 calculate D2E/DX2 analytically ! ! A29 A(14,13,21) 106.4321 calculate D2E/DX2 analytically ! ! A30 A(17,13,21) 123.6749 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 108.9121 calculate D2E/DX2 analytically ! ! A32 A(13,14,18) 125.1607 calculate D2E/DX2 analytically ! ! A33 A(15,14,18) 125.4473 calculate D2E/DX2 analytically ! ! A34 A(14,15,16) 108.9121 calculate D2E/DX2 analytically ! ! A35 A(14,15,19) 125.4473 calculate D2E/DX2 analytically ! ! A36 A(16,15,19) 125.1607 calculate D2E/DX2 analytically ! ! A37 A(8,16,15) 97.8835 calculate D2E/DX2 analytically ! ! A38 A(8,16,20) 102.4735 calculate D2E/DX2 analytically ! ! A39 A(8,16,21) 91.4533 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 124.6291 calculate D2E/DX2 analytically ! ! A41 A(15,16,21) 106.4323 calculate D2E/DX2 analytically ! ! A42 A(20,16,21) 123.6749 calculate D2E/DX2 analytically ! ! A43 A(13,21,16) 99.9269 calculate D2E/DX2 analytically ! ! A44 A(13,21,22) 116.3848 calculate D2E/DX2 analytically ! ! A45 A(13,21,23) 108.0316 calculate D2E/DX2 analytically ! ! A46 A(16,21,22) 116.3848 calculate D2E/DX2 analytically ! ! A47 A(16,21,23) 108.0316 calculate D2E/DX2 analytically ! ! A48 A(22,21,23) 107.5403 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 178.0719 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) -178.0717 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 0.0002 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,8) 175.4992 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,12) -5.454 calculate D2E/DX2 analytically ! ! D7 D(3,1,10,8) -6.3038 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,12) 172.7429 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 6.3039 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,11) -172.7431 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -175.4989 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,11) 5.4541 calculate D2E/DX2 analytically ! ! D13 D(3,5,6,7) -159.2483 calculate D2E/DX2 analytically ! ! D14 D(3,5,6,8) -6.2165 calculate D2E/DX2 analytically ! ! D15 D(3,5,6,13) 103.0807 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,7) 19.7741 calculate D2E/DX2 analytically ! ! D17 D(11,5,6,8) 172.8059 calculate D2E/DX2 analytically ! ! D18 D(11,5,6,13) -77.8969 calculate D2E/DX2 analytically ! ! D19 D(5,6,8,9) -151.2629 calculate D2E/DX2 analytically ! ! D20 D(5,6,8,10) 0.0007 calculate D2E/DX2 analytically ! ! D21 D(5,6,8,16) 107.8297 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,9) -0.0012 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,10) 151.2624 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,16) -100.9086 calculate D2E/DX2 analytically ! ! D25 D(13,6,8,9) 100.907 calculate D2E/DX2 analytically ! ! D26 D(13,6,8,10) -107.8294 calculate D2E/DX2 analytically ! ! D27 D(13,6,8,16) -0.0004 calculate D2E/DX2 analytically ! ! D28 D(5,6,13,14) 167.3296 calculate D2E/DX2 analytically ! ! D29 D(5,6,13,17) 39.1459 calculate D2E/DX2 analytically ! ! D30 D(5,6,13,21) -85.8613 calculate D2E/DX2 analytically ! ! D31 D(7,6,13,14) 52.9347 calculate D2E/DX2 analytically ! ! D32 D(7,6,13,17) -75.2491 calculate D2E/DX2 analytically ! ! D33 D(7,6,13,21) 159.7437 calculate D2E/DX2 analytically ! ! D34 D(8,6,13,14) -68.7362 calculate D2E/DX2 analytically ! ! D35 D(8,6,13,17) 163.0801 calculate D2E/DX2 analytically ! ! D36 D(8,6,13,21) 38.0728 calculate D2E/DX2 analytically ! ! D37 D(6,8,10,1) 6.2155 calculate D2E/DX2 analytically ! ! D38 D(6,8,10,12) -172.8067 calculate D2E/DX2 analytically ! ! D39 D(9,8,10,1) 159.2491 calculate D2E/DX2 analytically ! ! D40 D(9,8,10,12) -19.7731 calculate D2E/DX2 analytically ! ! D41 D(16,8,10,1) -103.0812 calculate D2E/DX2 analytically ! ! D42 D(16,8,10,12) 77.8967 calculate D2E/DX2 analytically ! ! D43 D(6,8,16,15) 68.7372 calculate D2E/DX2 analytically ! ! D44 D(6,8,16,20) -163.0793 calculate D2E/DX2 analytically ! ! D45 D(6,8,16,21) -38.0721 calculate D2E/DX2 analytically ! ! D46 D(9,8,16,15) -52.9336 calculate D2E/DX2 analytically ! ! D47 D(9,8,16,20) 75.25 calculate D2E/DX2 analytically ! ! D48 D(9,8,16,21) -159.7428 calculate D2E/DX2 analytically ! ! D49 D(10,8,16,15) -167.3285 calculate D2E/DX2 analytically ! ! D50 D(10,8,16,20) -39.145 calculate D2E/DX2 analytically ! ! D51 D(10,8,16,21) 85.8623 calculate D2E/DX2 analytically ! ! D52 D(6,13,14,15) 74.7518 calculate D2E/DX2 analytically ! ! D53 D(6,13,14,18) -97.6431 calculate D2E/DX2 analytically ! ! D54 D(17,13,14,15) -174.1085 calculate D2E/DX2 analytically ! ! D55 D(17,13,14,18) 13.4965 calculate D2E/DX2 analytically ! ! D56 D(21,13,14,15) -19.1203 calculate D2E/DX2 analytically ! ! D57 D(21,13,14,18) 168.4848 calculate D2E/DX2 analytically ! ! D58 D(6,13,21,16) -69.8612 calculate D2E/DX2 analytically ! ! D59 D(6,13,21,22) 56.3265 calculate D2E/DX2 analytically ! ! D60 D(6,13,21,23) 177.343 calculate D2E/DX2 analytically ! ! D61 D(14,13,21,16) 28.7966 calculate D2E/DX2 analytically ! ! D62 D(14,13,21,22) 154.9843 calculate D2E/DX2 analytically ! ! D63 D(14,13,21,23) -83.9992 calculate D2E/DX2 analytically ! ! D64 D(17,13,21,16) -175.9153 calculate D2E/DX2 analytically ! ! D65 D(17,13,21,22) -49.7275 calculate D2E/DX2 analytically ! ! D66 D(17,13,21,23) 71.2889 calculate D2E/DX2 analytically ! ! D67 D(13,14,15,16) 0.0003 calculate D2E/DX2 analytically ! ! D68 D(13,14,15,19) -172.3678 calculate D2E/DX2 analytically ! ! D69 D(18,14,15,16) 172.3681 calculate D2E/DX2 analytically ! ! D70 D(18,14,15,19) 0.0 calculate D2E/DX2 analytically ! ! D71 D(14,15,16,8) -74.7525 calculate D2E/DX2 analytically ! ! D72 D(14,15,16,20) 174.1094 calculate D2E/DX2 analytically ! ! D73 D(14,15,16,21) 19.1198 calculate D2E/DX2 analytically ! ! D74 D(19,15,16,8) 97.6428 calculate D2E/DX2 analytically ! ! D75 D(19,15,16,20) -13.4954 calculate D2E/DX2 analytically ! ! D76 D(19,15,16,21) -168.4849 calculate D2E/DX2 analytically ! ! D77 D(8,16,21,13) 69.8611 calculate D2E/DX2 analytically ! ! D78 D(8,16,21,22) -56.3266 calculate D2E/DX2 analytically ! ! D79 D(8,16,21,23) -177.3431 calculate D2E/DX2 analytically ! ! D80 D(15,16,21,13) -28.7964 calculate D2E/DX2 analytically ! ! D81 D(15,16,21,22) -154.9842 calculate D2E/DX2 analytically ! ! D82 D(15,16,21,23) 83.9994 calculate D2E/DX2 analytically ! ! D83 D(20,16,21,13) 175.9141 calculate D2E/DX2 analytically ! ! D84 D(20,16,21,22) 49.7264 calculate D2E/DX2 analytically ! ! D85 D(20,16,21,23) -71.2901 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 -2.233975 0.671172 0.425921 2 1 0 -2.993723 1.255039 0.939594 3 6 0 -2.233519 -0.672714 0.425924 4 1 0 -2.992869 -1.257096 0.939599 5 6 0 -1.209201 -1.460161 -0.318039 6 6 0 -0.098527 -0.705715 -0.946220 7 1 0 0.395489 -1.248976 -1.743434 8 6 0 -0.099015 0.705616 -0.946229 9 1 0 0.394642 1.249208 -1.743439 10 6 0 -1.210195 1.459312 -0.318049 11 8 0 -1.313547 -2.680309 -0.407640 12 8 0 -1.315370 2.679388 -0.407656 13 6 0 1.504338 -1.154808 0.531890 14 6 0 2.597904 -0.698729 -0.224963 15 6 0 2.597410 0.700524 -0.224970 16 6 0 1.503526 1.155836 0.531884 17 1 0 1.313986 -2.194441 0.775269 18 1 0 3.251680 -1.327708 -0.819964 19 1 0 3.250741 1.329959 -0.819976 20 1 0 1.312430 2.195337 0.775246 21 6 0 1.077161 0.000367 1.403724 22 1 0 0.038632 0.000004 1.733448 23 1 0 1.712000 0.000593 2.305187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087188 0.000000 3 C 1.343886 2.134947 0.000000 4 H 2.134947 2.512134 1.087188 0.000000 5 C 2.479157 3.484031 1.490899 2.191886 0.000000 6 C 2.887685 3.972784 2.538120 3.498221 1.482361 7 H 3.912435 4.995547 3.456859 4.322002 2.156706 8 C 2.538117 3.498218 2.887681 3.972779 2.513508 9 H 3.456859 4.322004 3.912435 4.995546 3.456119 10 C 1.490900 2.191887 2.479157 3.484031 2.919473 11 O 3.574134 4.486089 2.360427 2.580836 1.227876 12 O 2.360428 2.580838 3.574135 4.486090 4.141880 13 C 4.161780 5.119193 3.770307 4.516808 2.859880 14 C 5.064320 6.036531 4.875139 5.738007 3.883618 15 C 4.875121 5.737984 5.064318 6.036532 4.378071 16 C 3.770284 4.516782 4.161770 5.119184 3.863250 17 H 4.574037 5.521076 3.875885 4.410740 2.846219 18 H 5.969938 6.983673 5.662919 6.488100 4.490983 19 H 5.662894 6.488068 5.969930 6.983668 5.284675 20 H 3.875835 4.410683 4.574002 5.521042 4.573462 21 C 3.517059 4.285058 3.517063 4.285064 3.213264 22 H 2.706443 3.376462 2.706444 3.376462 2.810297 23 H 4.421769 5.057896 4.421775 5.057906 4.189097 6 7 8 9 10 6 C 0.000000 7 H 1.083851 0.000000 8 C 1.411331 2.168063 0.000000 9 H 2.168063 2.498184 1.083851 0.000000 10 C 2.513512 3.456120 1.482359 2.156706 0.000000 11 O 2.380202 2.598820 3.637259 4.488137 4.141880 12 O 3.637263 4.488138 2.380201 2.598821 1.227876 13 C 2.226134 2.532886 2.866488 3.491109 3.863251 14 C 2.791237 2.731146 3.125026 3.309772 4.378062 15 C 3.125026 3.309794 2.791227 2.731115 3.883590 16 C 2.866486 3.491123 2.226130 2.532871 2.859854 17 H 2.678624 2.842782 3.656564 4.364379 4.573483 18 H 3.409795 3.002802 3.921416 3.956762 5.284668 19 H 3.921416 3.956784 3.409782 3.002766 4.490947 20 H 3.656549 4.364381 2.678605 2.842757 2.846166 21 C 2.720852 3.454004 2.720854 3.453993 3.213257 22 H 2.774432 3.711604 2.774438 3.711603 2.810300 23 H 3.787945 4.436886 3.787947 4.436873 4.189087 11 12 13 14 15 11 O 0.000000 12 O 5.359698 0.000000 13 C 3.339213 4.851244 0.000000 14 C 4.388562 5.172888 1.405960 0.000000 15 C 5.172908 4.388522 2.282521 1.399253 0.000000 16 C 4.851249 3.339180 2.310645 2.282519 1.405958 17 H 2.922203 5.662777 1.084576 2.210445 3.320916 18 H 4.779209 6.089726 2.215989 1.084925 2.212648 19 H 6.089745 4.779157 3.324385 2.212648 1.084925 20 H 5.662764 2.922139 3.364450 3.320916 2.210446 21 C 4.022754 4.022743 1.508975 2.335384 2.335384 22 H 3.687373 3.687377 2.219375 3.297496 3.297495 23 H 4.868326 4.868309 2.126654 2.770476 2.770478 16 17 18 19 20 16 C 0.000000 17 H 3.364450 0.000000 18 H 3.324383 2.655307 0.000000 19 H 2.215988 4.326341 2.657667 0.000000 20 H 1.084576 4.389778 4.326341 2.655308 0.000000 21 C 1.508973 2.295262 3.381879 3.381879 2.295262 22 H 2.219374 2.712974 4.313515 4.313513 2.712968 23 H 2.126652 2.705040 3.728480 3.728482 2.705046 21 22 23 21 C 0.000000 22 H 1.089615 0.000000 23 H 1.102568 1.768346 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] 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 2.191352 -0.671964 0.533224 2 1 0 2.930720 -1.256098 1.075535 3 6 0 2.191370 0.671921 0.533223 4 1 0 2.930753 1.256037 1.075533 5 6 0 1.196494 1.459728 -0.249313 6 6 0 0.110358 0.705672 -0.919465 7 1 0 -0.352657 1.249104 -1.734961 8 6 0 0.110348 -0.705659 -0.919470 9 1 0 -0.352692 -1.249080 -1.734958 10 6 0 1.196457 -1.459745 -0.249314 11 8 0 1.304616 2.679839 -0.334850 12 8 0 1.304547 -2.679859 -0.334851 13 6 0 -1.547635 1.155336 0.496350 14 6 0 -2.611657 0.699641 -0.301725 15 6 0 -2.611657 -0.699613 -0.301727 16 6 0 -1.547640 -1.155309 0.496351 17 1 0 -1.366352 2.194903 0.746832 18 1 0 -3.242007 1.328848 -0.921256 19 1 0 -3.242007 -1.328819 -0.921259 20 1 0 -1.366345 -2.194876 0.746824 21 6 0 -1.154478 0.000012 1.383852 22 1 0 -0.129301 0.000010 1.753002 23 1 0 -1.823286 0.000014 2.260409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1239594 0.8867605 0.5915309 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 767.5011332590 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 5.93D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Trans_states_complab\ex2_exoII_TSopt_B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -575.526534893 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 215 NOA= 46 NOB= 46 NVA= 169 NVB= 169 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.08D-14 1.39D-09 XBig12= 2.90D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.08D-14 1.39D-09 XBig12= 6.06D+01 1.39D+00. 69 vectors produced by pass 2 Test12= 1.08D-14 1.39D-09 XBig12= 1.67D+00 2.00D-01. 69 vectors produced by pass 3 Test12= 1.08D-14 1.39D-09 XBig12= 1.36D-02 2.51D-02. 69 vectors produced by pass 4 Test12= 1.08D-14 1.39D-09 XBig12= 2.91D-05 1.04D-03. 61 vectors produced by pass 5 Test12= 1.08D-14 1.39D-09 XBig12= 2.95D-08 2.07D-05. 9 vectors produced by pass 6 Test12= 1.08D-14 1.39D-09 XBig12= 2.35D-11 5.96D-07. 3 vectors produced by pass 7 Test12= 1.08D-14 1.39D-09 XBig12= 1.69D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 418 with 72 vectors. Isotropic polarizability for W= 0.000000 121.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.13735 -19.13734 -10.27826 -10.27826 -10.22333 Alpha occ. eigenvalues -- -10.22332 -10.21701 -10.21619 -10.20897 -10.20798 Alpha occ. eigenvalues -- -10.20749 -10.20657 -10.20603 -1.03518 -1.03315 Alpha occ. eigenvalues -- -0.88725 -0.83576 -0.76865 -0.72794 -0.72487 Alpha occ. eigenvalues -- -0.68782 -0.62359 -0.58754 -0.57409 -0.54806 Alpha occ. eigenvalues -- -0.53574 -0.49168 -0.48630 -0.47397 -0.46923 Alpha occ. eigenvalues -- -0.44179 -0.41913 -0.40927 -0.40532 -0.39948 Alpha occ. eigenvalues -- -0.39484 -0.38956 -0.38867 -0.38103 -0.37270 Alpha occ. eigenvalues -- -0.33445 -0.28741 -0.25599 -0.25577 -0.25008 Alpha occ. eigenvalues -- -0.24350 Alpha virt. eigenvalues -- -0.09990 -0.03683 -0.01299 0.03531 0.06751 Alpha virt. eigenvalues -- 0.09522 0.10486 0.12823 0.13238 0.13537 Alpha virt. eigenvalues -- 0.15171 0.15590 0.15962 0.17006 0.17079 Alpha virt. eigenvalues -- 0.18744 0.19216 0.21097 0.22012 0.25351 Alpha virt. eigenvalues -- 0.28248 0.29461 0.29980 0.32264 0.34275 Alpha virt. eigenvalues -- 0.36389 0.39855 0.45834 0.46696 0.47957 Alpha virt. eigenvalues -- 0.49606 0.52000 0.52127 0.53036 0.53641 Alpha virt. eigenvalues -- 0.55466 0.57275 0.57829 0.58670 0.59285 Alpha virt. eigenvalues -- 0.61079 0.62470 0.63899 0.65215 0.65500 Alpha virt. eigenvalues -- 0.67641 0.67943 0.68510 0.72188 0.73958 Alpha virt. eigenvalues -- 0.73981 0.78866 0.79702 0.80345 0.81980 Alpha virt. eigenvalues -- 0.82480 0.82489 0.82716 0.83429 0.84800 Alpha virt. eigenvalues -- 0.86110 0.88186 0.88398 0.89340 0.91002 Alpha virt. eigenvalues -- 0.91387 0.93184 0.94844 0.98571 1.01500 Alpha virt. eigenvalues -- 1.02556 1.03787 1.04649 1.05893 1.06136 Alpha virt. eigenvalues -- 1.09491 1.11592 1.14930 1.16924 1.20942 Alpha virt. eigenvalues -- 1.22201 1.22416 1.23077 1.27285 1.32112 Alpha virt. eigenvalues -- 1.32562 1.39183 1.40226 1.40936 1.43477 Alpha virt. eigenvalues -- 1.44658 1.46107 1.47068 1.51419 1.52261 Alpha virt. eigenvalues -- 1.58382 1.63784 1.64470 1.66248 1.70208 Alpha virt. eigenvalues -- 1.77005 1.77206 1.79798 1.82734 1.83856 Alpha virt. eigenvalues -- 1.84605 1.87610 1.89140 1.89570 1.89791 Alpha virt. eigenvalues -- 1.90943 1.93126 1.95697 1.98326 1.98965 Alpha virt. eigenvalues -- 2.03350 2.05074 2.06064 2.07008 2.07442 Alpha virt. eigenvalues -- 2.09048 2.11483 2.13015 2.17998 2.18849 Alpha virt. eigenvalues -- 2.22719 2.25616 2.25653 2.28320 2.30653 Alpha virt. eigenvalues -- 2.32434 2.37547 2.37589 2.40383 2.45157 Alpha virt. eigenvalues -- 2.45285 2.52411 2.57313 2.58327 2.59382 Alpha virt. eigenvalues -- 2.61406 2.62376 2.63840 2.66181 2.66452 Alpha virt. eigenvalues -- 2.69005 2.71291 2.76348 2.84391 2.92097 Alpha virt. eigenvalues -- 2.95086 2.96445 2.97527 3.02389 3.18323 Alpha virt. eigenvalues -- 3.25169 4.03095 4.03775 4.10316 4.16793 Alpha virt. eigenvalues -- 4.22067 4.31874 4.35932 4.36358 4.46113 Alpha virt. eigenvalues -- 4.52092 4.63747 4.64169 4.90997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250429 0.342214 0.415612 -0.034470 -0.015875 -0.001136 2 H 0.342214 0.557602 -0.034470 -0.006676 0.003337 -0.000714 3 C 0.415612 -0.034470 5.250428 0.342214 0.372384 -0.109487 4 H -0.034470 -0.006676 0.342214 0.557602 -0.031637 0.006805 5 C -0.015875 0.003337 0.372384 -0.031637 4.407491 0.350936 6 C -0.001136 -0.000714 -0.109487 0.006805 0.350936 5.421753 7 H -0.000556 0.000016 0.006352 -0.000153 -0.031534 0.351081 8 C -0.109487 0.006805 -0.001136 -0.000714 -0.006523 0.303542 9 H 0.006352 -0.000153 -0.000556 0.000016 0.002515 -0.030754 10 C 0.372384 -0.031637 -0.015876 0.003337 -0.018526 -0.006522 11 O 0.005980 -0.000069 -0.066247 0.001936 0.509307 -0.073559 12 O -0.066248 0.001936 0.005980 -0.000069 -0.000067 0.005181 13 C -0.000596 0.000003 -0.000192 -0.000003 -0.002308 0.100203 14 C -0.000022 0.000001 0.000027 0.000000 0.000364 -0.007264 15 C 0.000027 0.000000 -0.000022 0.000001 0.000426 -0.024389 16 C -0.000193 -0.000003 -0.000596 0.000003 0.000200 -0.031489 17 H -0.000072 0.000001 0.000270 -0.000011 0.000712 -0.018323 18 H 0.000000 0.000000 0.000002 0.000000 -0.000049 -0.000247 19 H 0.000002 0.000000 0.000000 0.000000 0.000006 -0.000167 20 H 0.000270 -0.000011 -0.000072 0.000001 0.000022 0.001405 21 C -0.003433 0.000007 -0.003433 0.000007 -0.005193 -0.012468 22 H 0.008236 0.000023 0.008237 0.000023 -0.000044 -0.004804 23 H -0.000002 -0.000001 -0.000002 -0.000001 0.000066 0.003331 7 8 9 10 11 12 1 C -0.000556 -0.109487 0.006352 0.372384 0.005980 -0.066248 2 H 0.000016 0.006805 -0.000153 -0.031637 -0.000069 0.001936 3 C 0.006352 -0.001136 -0.000556 -0.015876 -0.066247 0.005980 4 H -0.000153 -0.000714 0.000016 0.003337 0.001936 -0.000069 5 C -0.031534 -0.006523 0.002515 -0.018526 0.509307 -0.000067 6 C 0.351081 0.303542 -0.030754 -0.006522 -0.073559 0.005181 7 H 0.553881 -0.030754 -0.006311 0.002515 0.001894 -0.000054 8 C -0.030754 5.421756 0.351080 0.350936 0.005181 -0.073560 9 H -0.006311 0.351080 0.553881 -0.031534 -0.000054 0.001894 10 C 0.002515 0.350936 -0.031534 4.407490 -0.000067 0.509307 11 O 0.001894 0.005181 -0.000054 -0.000067 8.105480 0.000000 12 O -0.000054 -0.073560 0.001894 0.509307 0.000000 8.105483 13 C -0.010125 -0.031488 0.000950 0.000200 -0.004464 0.000015 14 C -0.003049 -0.024389 -0.000266 0.000426 0.000081 -0.000001 15 C -0.000266 -0.007264 -0.003049 0.000363 -0.000001 0.000081 16 C 0.000950 0.100202 -0.010125 -0.002308 0.000015 -0.004465 17 H 0.000400 0.001405 -0.000059 0.000022 0.005247 0.000000 18 H 0.001006 -0.000167 -0.000030 0.000006 0.000001 0.000000 19 H -0.000030 -0.000247 0.001006 -0.000049 0.000000 0.000001 20 H -0.000059 -0.018324 0.000400 0.000712 0.000000 0.005248 21 C 0.001301 -0.012469 0.001301 -0.005192 -0.000165 -0.000165 22 H 0.000173 -0.004804 0.000173 -0.000044 -0.000123 -0.000123 23 H -0.000033 0.003331 -0.000033 0.000066 -0.000012 -0.000012 13 14 15 16 17 18 1 C -0.000596 -0.000022 0.000027 -0.000193 -0.000072 0.000000 2 H 0.000003 0.000001 0.000000 -0.000003 0.000001 0.000000 3 C -0.000192 0.000027 -0.000022 -0.000596 0.000270 0.000002 4 H -0.000003 0.000000 0.000001 0.000003 -0.000011 0.000000 5 C -0.002308 0.000364 0.000426 0.000200 0.000712 -0.000049 6 C 0.100203 -0.007264 -0.024389 -0.031489 -0.018323 -0.000247 7 H -0.010125 -0.003049 -0.000266 0.000950 0.000400 0.001006 8 C -0.031488 -0.024389 -0.007264 0.100202 0.001405 -0.000167 9 H 0.000950 -0.000266 -0.003049 -0.010125 -0.000059 -0.000030 10 C 0.000200 0.000426 0.000363 -0.002308 0.000022 0.000006 11 O -0.004464 0.000081 -0.000001 0.000015 0.005247 0.000001 12 O 0.000015 -0.000001 0.000081 -0.004465 0.000000 0.000000 13 C 5.067119 0.520122 -0.050010 -0.073435 0.363843 -0.049467 14 C 0.520122 4.897215 0.533642 -0.050010 -0.038371 0.369829 15 C -0.050010 0.533642 4.897213 0.520123 0.006748 -0.047481 16 C -0.073435 -0.050010 0.520123 5.067121 0.005234 0.006183 17 H 0.363843 -0.038371 0.006748 0.005234 0.550631 -0.003472 18 H -0.049467 0.369829 -0.047481 0.006183 -0.003472 0.576060 19 H 0.006183 -0.047481 0.369829 -0.049467 -0.000106 -0.003230 20 H 0.005234 0.006748 -0.038370 0.363842 -0.000127 -0.000106 21 C 0.366937 -0.070151 -0.070151 0.366939 -0.040171 0.006413 22 H -0.033227 0.005172 0.005172 -0.033227 -0.001116 -0.000116 23 H -0.029553 -0.001910 -0.001910 -0.029553 -0.000433 -0.000173 19 20 21 22 23 1 C 0.000002 0.000270 -0.003433 0.008236 -0.000002 2 H 0.000000 -0.000011 0.000007 0.000023 -0.000001 3 C 0.000000 -0.000072 -0.003433 0.008237 -0.000002 4 H 0.000000 0.000001 0.000007 0.000023 -0.000001 5 C 0.000006 0.000022 -0.005193 -0.000044 0.000066 6 C -0.000167 0.001405 -0.012468 -0.004804 0.003331 7 H -0.000030 -0.000059 0.001301 0.000173 -0.000033 8 C -0.000247 -0.018324 -0.012469 -0.004804 0.003331 9 H 0.001006 0.000400 0.001301 0.000173 -0.000033 10 C -0.000049 0.000712 -0.005192 -0.000044 0.000066 11 O 0.000000 0.000000 -0.000165 -0.000123 -0.000012 12 O 0.000001 0.005248 -0.000165 -0.000123 -0.000012 13 C 0.006183 0.005234 0.366937 -0.033227 -0.029553 14 C -0.047481 0.006748 -0.070151 0.005172 -0.001910 15 C 0.369829 -0.038370 -0.070151 0.005172 -0.001910 16 C -0.049467 0.363842 0.366939 -0.033227 -0.029553 17 H -0.000106 -0.000127 -0.040171 -0.001116 -0.000433 18 H -0.003230 -0.000106 0.006413 -0.000116 -0.000173 19 H 0.576060 -0.003472 0.006413 -0.000116 -0.000173 20 H -0.003472 0.550630 -0.040171 -0.001116 -0.000433 21 C 0.006413 -0.040171 5.114964 0.361443 0.350665 22 H -0.000116 -0.001116 0.361443 0.554289 -0.029100 23 H -0.000173 -0.000433 0.350665 -0.029100 0.552825 Mulliken charges: 1 1 C -0.169415 2 H 0.161790 3 C -0.169415 4 H 0.161790 5 C 0.463989 6 C -0.222914 7 H 0.163355 8 C -0.222914 9 H 0.163355 10 C 0.463990 11 O -0.490360 12 O -0.490362 13 C -0.145940 14 C -0.090713 15 C -0.090713 16 C -0.145941 17 H 0.167747 18 H 0.145039 19 H 0.145039 20 H 0.167749 21 C -0.313229 22 H 0.165019 23 H 0.183052 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007625 3 C -0.007624 5 C 0.463989 6 C -0.059559 8 C -0.059559 10 C 0.463990 11 O -0.490360 12 O -0.490362 13 C 0.021807 14 C 0.054326 15 C 0.054326 16 C 0.021808 21 C 0.034842 APT charges: 1 1 C -0.085537 2 H 0.029585 3 C -0.085537 4 H 0.029585 5 C 0.846224 6 C -0.185456 7 H 0.004372 8 C -0.185465 9 H 0.004373 10 C 0.846227 11 O -0.694007 12 O -0.694007 13 C 0.070453 14 C -0.063388 15 C -0.063385 16 C 0.070449 17 H 0.026065 18 H 0.051540 19 H 0.051541 20 H 0.026068 21 C -0.040726 22 H 0.030720 23 H 0.010306 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055952 3 C -0.055952 5 C 0.846224 6 C -0.181085 8 C -0.181092 10 C 0.846227 11 O -0.694007 12 O -0.694007 13 C 0.096519 14 C -0.011848 15 C -0.011844 16 C 0.096517 21 C 0.000300 Electronic spatial extent (au): = 1993.8838 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5107 Y= 0.0000 Z= 1.1649 Tot= 2.7678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.9508 YY= -90.6806 ZZ= -70.3688 XY= -0.0003 XZ= 4.5498 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7159 YY= -14.0138 ZZ= 6.2979 XY= -0.0003 XZ= 4.5498 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.2792 YYY= 0.0008 ZZZ= -1.8591 XYY= -30.8286 XXY= -0.0008 XXZ= 0.1910 XZZ= 0.3447 YZZ= 0.0000 YYZ= 8.5111 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1303.3020 YYYY= -1092.3227 ZZZZ= -303.9683 XXXY= -0.0010 XXXZ= 54.6643 YYYX= -0.0016 YYYZ= -0.0003 ZZZX= -2.3987 ZZZY= -0.0001 XXYY= -393.5396 XXZZ= -261.9373 YYZZ= -198.7467 XXYZ= 0.0001 YYXZ= 16.8238 ZZXY= 0.0001 N-N= 7.675011332590D+02 E-N=-2.873719094722D+03 KE= 5.702133620365D+02 Exact polarizability: 142.216 0.000 138.833 6.836 0.000 82.110 Approx polarizability: 235.932 0.001 305.296 1.198 0.000 133.737 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 --- -440.9014 -5.7378 -4.0285 -0.0004 0.0002 0.0009 Low frequencies --- 6.1083 79.4348 97.8586 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 24.7911041 12.9928683 25.9616482 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 -- -440.9013 79.4316 97.8584 Red. masses -- 9.8010 4.0491 8.1717 Frc consts -- 1.1225 0.0151 0.0461 IR Inten -- 0.4891 0.2828 12.0954 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.06 -0.03 -0.19 0.00 0.25 2 1 -0.02 0.00 0.06 0.01 -0.08 -0.05 -0.28 0.00 0.37 3 6 0.02 0.00 0.02 0.00 -0.06 0.03 -0.19 0.00 0.25 4 1 -0.02 0.00 0.06 -0.01 -0.08 0.05 -0.28 0.00 0.37 5 6 0.05 -0.02 -0.03 -0.01 -0.03 0.06 0.01 -0.02 -0.03 6 6 0.32 -0.10 -0.31 0.01 0.00 0.00 -0.03 0.00 0.03 7 1 -0.08 0.04 0.02 0.08 0.00 -0.04 -0.03 -0.01 0.02 8 6 0.32 0.10 -0.31 -0.01 0.00 0.00 -0.03 0.00 0.03 9 1 -0.08 -0.04 0.02 -0.08 0.00 0.04 -0.03 0.01 0.02 10 6 0.05 0.02 -0.03 0.01 -0.03 -0.06 0.01 0.02 -0.03 11 8 -0.02 0.00 0.02 -0.03 -0.02 0.16 0.23 -0.06 -0.32 12 8 -0.02 0.00 0.02 0.03 -0.02 -0.16 0.23 0.06 -0.32 13 6 -0.35 0.05 0.25 -0.04 0.08 -0.19 -0.02 0.00 0.06 14 6 0.01 0.06 0.04 -0.03 -0.09 -0.11 -0.02 0.00 0.05 15 6 0.01 -0.06 0.04 0.03 -0.09 0.11 -0.02 0.00 0.05 16 6 -0.35 -0.05 0.25 0.04 0.08 0.19 -0.02 0.00 0.06 17 1 -0.13 0.04 0.11 -0.09 0.12 -0.34 -0.05 0.00 0.07 18 1 0.08 0.02 -0.07 -0.05 -0.22 -0.22 -0.02 0.00 0.05 19 1 0.08 -0.02 -0.07 0.05 -0.22 0.22 -0.02 0.00 0.05 20 1 -0.13 -0.04 0.11 0.09 0.12 0.34 -0.05 0.00 0.07 21 6 -0.03 0.00 0.00 0.00 0.23 0.00 -0.03 0.00 0.06 22 1 0.03 0.00 -0.18 0.00 0.32 0.00 -0.04 0.00 0.07 23 1 0.18 0.00 0.17 0.00 0.35 0.00 -0.04 0.00 0.05 4 5 6 A A A Frequencies -- 121.3065 157.3280 179.1531 Red. masses -- 5.3206 5.1012 6.4784 Frc consts -- 0.0461 0.0744 0.1225 IR Inten -- 1.6792 0.2290 3.7932 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.19 0.00 -0.11 -0.03 0.05 -0.03 2 1 0.06 0.07 0.01 0.29 0.00 -0.24 -0.06 0.00 -0.04 3 6 -0.03 0.03 -0.01 0.19 0.00 -0.11 0.03 0.05 0.03 4 1 -0.06 0.07 -0.01 0.29 0.00 -0.24 0.06 0.00 0.04 5 6 -0.08 -0.04 0.01 0.08 -0.01 0.03 0.06 0.09 0.05 6 6 -0.03 -0.12 0.00 -0.03 0.00 0.17 -0.08 0.13 0.12 7 1 -0.01 -0.16 -0.04 -0.03 -0.01 0.17 0.04 0.17 0.08 8 6 0.03 -0.12 0.00 -0.03 0.00 0.17 0.08 0.13 -0.12 9 1 0.01 -0.16 0.04 -0.03 0.01 0.17 -0.04 0.17 -0.08 10 6 0.08 -0.04 -0.01 0.08 0.01 0.03 -0.06 0.09 -0.05 11 8 -0.23 -0.03 0.06 0.12 -0.02 -0.05 0.15 0.07 -0.05 12 8 0.23 -0.03 -0.06 0.12 0.02 -0.05 -0.15 0.07 0.05 13 6 0.22 0.01 -0.06 -0.17 0.00 0.03 0.23 -0.16 -0.19 14 6 0.12 0.16 -0.02 -0.10 0.00 -0.07 0.10 -0.12 -0.08 15 6 -0.12 0.16 0.02 -0.10 0.00 -0.07 -0.10 -0.12 0.08 16 6 -0.22 0.01 0.06 -0.17 0.00 0.03 -0.23 -0.16 0.19 17 1 0.36 -0.01 -0.07 -0.20 0.00 0.05 0.19 -0.16 -0.16 18 1 0.23 0.25 -0.04 -0.04 0.00 -0.13 0.20 -0.10 -0.16 19 1 -0.23 0.25 0.04 -0.04 0.00 -0.13 -0.20 -0.10 0.16 20 1 -0.36 -0.01 0.07 -0.20 0.00 0.05 -0.19 -0.16 0.16 21 6 0.00 -0.03 0.00 -0.24 0.00 0.06 0.00 -0.12 0.00 22 1 0.00 -0.21 0.00 -0.26 0.00 0.12 0.00 -0.29 0.00 23 1 0.00 0.17 0.00 -0.30 0.00 0.01 0.00 0.19 0.00 7 8 9 A A A Frequencies -- 255.6695 278.1192 416.6963 Red. masses -- 3.6633 4.3665 8.9548 Frc consts -- 0.1411 0.1990 0.9161 IR Inten -- 1.5027 0.1548 27.2506 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.20 -0.01 0.26 0.20 -0.02 0.16 2 1 0.02 -0.01 0.04 -0.37 -0.02 0.46 0.24 -0.04 0.09 3 6 0.03 0.00 0.03 0.20 -0.01 -0.26 0.20 0.02 0.16 4 1 0.02 0.01 0.04 0.37 -0.02 -0.46 0.24 0.04 0.09 5 6 0.05 -0.01 0.02 0.11 0.01 -0.11 0.04 -0.06 0.12 6 6 0.04 0.01 -0.03 0.03 0.01 -0.01 0.12 -0.05 0.13 7 1 0.09 0.00 -0.07 0.00 0.00 -0.01 0.20 0.01 0.13 8 6 0.04 -0.01 -0.03 -0.03 0.01 0.01 0.12 0.05 0.13 9 1 0.09 0.00 -0.07 0.00 0.00 0.01 0.20 -0.01 0.13 10 6 0.05 0.01 0.02 -0.11 0.01 0.11 0.04 0.06 0.12 11 8 0.08 -0.01 0.05 -0.04 0.04 0.09 -0.32 -0.06 -0.24 12 8 0.08 0.01 0.05 0.04 0.04 -0.09 -0.32 0.06 -0.24 13 6 -0.03 0.00 -0.12 0.01 -0.03 0.00 0.00 0.00 -0.05 14 6 -0.23 0.00 0.12 0.00 -0.03 0.00 -0.02 0.01 0.00 15 6 -0.23 0.00 0.12 0.00 -0.03 0.00 -0.02 -0.01 0.00 16 6 -0.03 0.00 -0.12 -0.01 -0.03 0.00 0.00 0.00 -0.05 17 1 -0.01 0.00 -0.14 0.02 -0.03 0.00 0.03 0.00 -0.08 18 1 -0.42 0.00 0.32 0.01 -0.03 0.00 -0.07 0.00 0.05 19 1 -0.42 0.00 0.32 -0.01 -0.03 0.00 -0.07 0.00 0.05 20 1 -0.01 0.00 -0.14 -0.02 -0.03 0.00 0.03 0.00 -0.08 21 6 0.09 0.00 -0.17 0.00 -0.03 0.00 0.09 0.00 -0.10 22 1 0.13 0.00 -0.29 0.00 -0.03 0.00 0.14 0.00 -0.23 23 1 0.19 0.00 -0.09 0.00 -0.02 0.00 0.22 0.00 0.00 10 11 12 A A A Frequencies -- 445.6860 448.2361 475.0976 Red. masses -- 5.4047 7.7245 2.2862 Frc consts -- 0.6325 0.9144 0.3040 IR Inten -- 1.5131 1.1760 0.1357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.07 -0.07 -0.03 -0.03 0.04 0.00 0.02 2 1 -0.12 -0.09 0.15 -0.07 0.17 0.20 -0.05 -0.04 0.09 3 6 0.05 -0.08 -0.07 -0.07 0.03 -0.03 0.04 0.00 0.02 4 1 0.12 -0.09 -0.15 -0.07 -0.17 0.20 -0.05 0.04 0.09 5 6 -0.06 -0.05 0.08 0.07 0.30 -0.03 0.05 -0.06 -0.05 6 6 -0.23 0.07 0.27 0.17 0.03 0.08 0.04 -0.01 -0.08 7 1 -0.20 0.18 0.33 0.09 -0.15 0.00 0.06 0.04 -0.07 8 6 0.23 0.07 -0.27 0.17 -0.03 0.08 0.04 0.01 -0.08 9 1 0.20 0.18 -0.33 0.09 0.15 0.00 0.06 -0.04 -0.07 10 6 0.06 -0.05 -0.08 0.07 -0.30 -0.03 0.05 0.06 -0.05 11 8 -0.07 -0.07 -0.09 -0.05 0.33 -0.07 -0.04 -0.06 0.01 12 8 0.07 -0.07 0.09 -0.05 -0.33 -0.07 -0.04 0.06 0.01 13 6 -0.01 0.06 -0.02 0.03 0.00 -0.03 0.08 0.00 -0.04 14 6 -0.10 0.03 0.08 -0.05 0.00 0.04 -0.02 0.00 0.07 15 6 0.10 0.03 -0.08 -0.05 0.00 0.04 -0.02 0.00 0.07 16 6 0.01 0.06 0.02 0.03 0.00 -0.03 0.08 0.00 -0.04 17 1 -0.09 0.07 0.03 0.00 0.00 -0.01 0.10 0.00 -0.05 18 1 -0.20 0.01 0.16 -0.13 0.00 0.13 -0.08 -0.01 0.13 19 1 0.20 0.01 -0.16 -0.13 0.00 0.13 -0.08 0.01 0.13 20 1 0.09 0.07 -0.03 0.00 0.00 -0.01 0.10 0.00 -0.05 21 6 0.00 0.08 0.00 -0.11 0.00 0.05 -0.18 0.00 0.10 22 1 0.00 0.08 0.00 -0.18 0.00 0.25 -0.33 0.00 0.53 23 1 0.00 0.07 0.00 -0.31 0.00 -0.11 -0.59 0.00 -0.21 13 14 15 A A A Frequencies -- 475.7554 563.1295 589.4452 Red. masses -- 5.0338 2.9117 2.2058 Frc consts -- 0.6713 0.5440 0.4516 IR Inten -- 0.7307 0.3044 0.4628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.03 -0.13 -0.01 0.04 -0.04 -0.04 0.00 -0.01 2 1 -0.29 -0.22 -0.23 0.00 0.02 -0.06 0.34 0.02 -0.50 3 6 0.16 0.03 0.13 0.01 0.04 0.04 -0.04 0.00 -0.01 4 1 0.29 -0.22 0.23 0.00 0.02 0.06 0.34 -0.02 -0.50 5 6 0.17 0.01 0.15 0.05 0.01 -0.01 -0.13 0.02 0.16 6 6 0.19 -0.05 0.09 0.04 -0.04 -0.04 0.05 -0.01 -0.06 7 1 0.30 0.15 0.17 0.09 -0.08 -0.09 0.15 -0.01 -0.12 8 6 -0.19 -0.05 -0.09 -0.04 -0.04 0.04 0.05 0.01 -0.06 9 1 -0.30 0.15 -0.17 -0.09 -0.08 0.09 0.15 0.01 -0.12 10 6 -0.17 0.01 -0.15 -0.05 0.01 0.01 -0.13 -0.02 0.16 11 8 -0.13 0.02 -0.11 0.01 0.01 0.02 0.04 0.00 -0.04 12 8 0.13 0.02 0.11 -0.01 0.01 -0.02 0.04 0.00 -0.04 13 6 -0.03 0.01 0.02 0.09 -0.02 -0.10 0.03 0.01 -0.01 14 6 0.02 -0.01 -0.03 -0.15 -0.01 0.18 0.02 0.00 0.02 15 6 -0.02 -0.01 0.03 0.15 -0.01 -0.18 0.02 0.00 0.02 16 6 0.03 0.01 -0.02 -0.09 -0.02 0.10 0.03 -0.01 -0.01 17 1 -0.02 0.01 0.00 0.08 -0.02 -0.07 0.04 0.01 -0.02 18 1 0.03 -0.02 -0.05 -0.38 0.01 0.43 -0.02 0.00 0.06 19 1 -0.03 -0.02 0.05 0.38 0.01 -0.43 -0.02 0.00 0.06 20 1 0.02 0.01 0.00 -0.08 -0.02 0.07 0.04 -0.01 -0.02 21 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 0.00 22 1 0.00 0.03 0.00 0.00 -0.11 0.00 -0.08 0.00 0.15 23 1 0.00 -0.06 0.00 0.00 0.28 0.00 -0.15 0.00 -0.10 16 17 18 A A A Frequencies -- 627.5818 761.1137 772.5317 Red. masses -- 6.0769 3.5194 3.6226 Frc consts -- 1.4102 1.2012 1.2738 IR Inten -- 0.2797 19.4576 0.7858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.30 0.01 0.12 -0.02 0.12 0.00 0.13 0.05 2 1 -0.05 0.39 0.11 0.23 -0.07 -0.06 0.05 0.31 0.16 3 6 0.06 0.30 -0.01 0.12 0.02 0.12 0.00 0.13 -0.05 4 1 0.05 0.39 -0.11 0.23 0.07 -0.06 -0.05 0.31 -0.16 5 6 -0.01 -0.04 0.08 0.00 0.06 0.00 -0.03 -0.12 0.07 6 6 -0.03 -0.25 0.14 -0.11 0.05 -0.14 0.07 0.18 -0.07 7 1 -0.07 -0.22 0.19 0.02 0.09 -0.20 0.30 0.34 -0.09 8 6 0.03 -0.25 -0.14 -0.11 -0.05 -0.14 -0.07 0.18 0.07 9 1 0.07 -0.22 -0.19 0.02 -0.09 -0.20 -0.30 0.34 0.09 10 6 0.01 -0.04 -0.08 0.00 -0.06 0.00 0.03 -0.12 -0.07 11 8 0.15 -0.06 0.08 0.00 0.07 -0.01 -0.02 -0.16 -0.01 12 8 -0.15 -0.06 -0.08 0.00 -0.07 -0.01 0.02 -0.16 0.01 13 6 -0.04 0.02 0.03 0.00 -0.10 -0.01 0.03 0.01 -0.01 14 6 0.01 0.02 -0.03 -0.09 -0.02 -0.02 0.03 -0.03 0.01 15 6 -0.01 0.02 0.03 -0.09 0.02 -0.02 -0.03 -0.03 -0.01 16 6 0.04 0.02 -0.03 0.00 0.10 -0.01 -0.03 0.01 0.01 17 1 0.00 0.03 -0.03 0.04 -0.07 -0.16 -0.15 0.01 0.12 18 1 0.03 0.01 -0.07 0.23 0.04 -0.28 -0.01 -0.01 0.07 19 1 -0.03 0.01 0.07 0.23 -0.04 -0.28 0.01 -0.01 -0.07 20 1 0.00 0.03 0.03 0.04 0.07 -0.16 0.15 0.01 -0.12 21 6 0.00 0.03 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 22 1 0.00 0.09 0.00 0.13 0.00 -0.09 0.00 -0.10 0.00 23 1 0.00 -0.11 0.00 0.24 0.00 0.36 0.00 0.13 0.00 19 20 21 A A A Frequencies -- 780.4972 795.3888 805.6391 Red. masses -- 2.3161 6.7766 2.3107 Frc consts -- 0.8313 2.5259 0.8837 IR Inten -- 11.5937 0.0383 1.9884 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.08 -0.07 -0.09 0.14 0.00 -0.01 -0.02 2 1 0.11 -0.06 0.02 -0.21 -0.15 0.26 0.00 -0.03 -0.05 3 6 0.09 0.01 0.08 0.07 -0.09 -0.14 0.00 -0.01 0.02 4 1 0.11 0.06 0.02 0.21 -0.15 -0.26 0.00 -0.03 0.05 5 6 0.00 0.04 -0.01 -0.27 0.10 0.31 0.03 0.01 -0.04 6 6 -0.11 0.03 -0.07 0.08 -0.09 -0.12 -0.03 -0.03 0.01 7 1 -0.14 0.07 -0.02 0.13 -0.11 -0.16 0.00 -0.09 -0.04 8 6 -0.11 -0.03 -0.07 -0.08 -0.09 0.12 0.03 -0.03 -0.01 9 1 -0.14 -0.07 -0.02 -0.13 -0.11 0.16 0.00 -0.09 0.04 10 6 0.00 -0.04 -0.01 0.27 0.10 -0.31 -0.03 0.01 0.04 11 8 0.00 0.05 0.00 0.07 0.07 -0.07 0.00 0.01 0.01 12 8 0.00 -0.05 0.00 -0.07 0.07 0.07 0.00 0.01 -0.01 13 6 0.00 0.07 0.04 0.03 0.01 -0.01 0.08 0.09 0.05 14 6 0.08 0.00 -0.01 0.03 -0.02 0.03 0.13 -0.11 0.05 15 6 0.08 0.00 -0.01 -0.03 -0.02 -0.03 -0.13 -0.11 -0.05 16 6 0.00 -0.07 0.04 -0.03 0.01 0.01 -0.08 0.09 -0.05 17 1 -0.26 0.04 0.37 -0.11 0.03 0.05 -0.49 0.13 0.30 18 1 -0.23 -0.02 0.28 -0.03 0.02 0.14 0.05 -0.03 0.22 19 1 -0.23 0.02 0.28 0.03 0.02 -0.14 -0.05 -0.03 -0.22 20 1 -0.26 -0.04 0.37 0.11 0.03 -0.05 0.49 0.13 -0.30 21 6 -0.01 0.00 -0.15 0.00 0.01 0.00 0.00 0.09 0.00 22 1 -0.09 0.00 0.08 0.00 -0.11 0.00 0.00 -0.14 0.00 23 1 -0.19 0.00 -0.28 0.00 0.15 0.00 0.00 0.18 0.00 22 23 24 A A A Frequencies -- 809.9073 845.5944 853.5544 Red. masses -- 1.7051 1.7275 1.4633 Frc consts -- 0.6590 0.7278 0.6281 IR Inten -- 39.6478 4.8510 4.9415 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.02 0.00 0.01 0.06 0.00 -0.07 2 1 0.04 -0.01 -0.01 0.03 0.03 0.03 -0.29 0.00 0.41 3 6 0.02 0.00 0.02 -0.02 0.00 -0.01 0.06 0.00 -0.07 4 1 0.04 0.01 -0.01 -0.03 0.03 -0.03 -0.29 0.00 0.41 5 6 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.05 0.01 0.08 6 6 -0.03 -0.01 0.00 0.03 0.02 0.01 -0.02 0.01 -0.02 7 1 -0.18 0.02 0.11 -0.10 0.09 0.13 0.34 -0.06 -0.28 8 6 -0.03 0.01 0.00 -0.03 0.02 -0.01 -0.02 -0.01 -0.02 9 1 -0.18 -0.02 0.11 0.10 0.09 -0.13 0.34 0.06 -0.28 10 6 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.05 -0.01 0.08 11 8 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 12 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 13 6 -0.01 0.10 -0.01 0.01 0.02 0.08 0.00 0.03 0.01 14 6 0.01 0.02 0.10 0.04 -0.08 0.10 0.00 0.00 0.03 15 6 0.01 -0.02 0.10 -0.04 -0.08 -0.10 0.00 0.00 0.03 16 6 -0.01 -0.10 -0.01 -0.01 0.02 -0.08 0.00 -0.03 0.01 17 1 0.32 0.09 -0.20 0.41 0.07 -0.45 -0.07 0.03 0.08 18 1 0.30 -0.14 -0.38 0.21 -0.02 -0.01 0.08 -0.05 -0.10 19 1 0.30 0.14 -0.38 -0.21 -0.02 0.01 0.08 0.05 -0.10 20 1 0.32 -0.09 -0.20 -0.41 0.07 0.45 -0.07 -0.03 0.08 21 6 -0.06 0.00 -0.12 0.00 0.10 0.00 -0.02 0.00 0.00 22 1 -0.07 0.00 -0.08 0.00 0.07 0.00 0.00 0.00 -0.03 23 1 -0.06 0.00 -0.12 0.00 -0.13 0.00 0.02 0.00 0.02 25 26 27 A A A Frequencies -- 898.2523 917.0452 932.2760 Red. masses -- 1.4000 1.7266 2.5643 Frc consts -- 0.6655 0.8555 1.3131 IR Inten -- 37.3735 4.4969 19.4870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.03 0.00 0.00 0.01 0.14 -0.04 0.09 2 1 0.16 0.02 -0.24 0.02 -0.01 -0.03 0.23 0.14 0.16 3 6 -0.05 0.00 0.03 0.00 0.00 0.01 -0.14 -0.04 -0.09 4 1 0.16 -0.02 -0.24 0.02 0.01 -0.03 -0.23 0.14 -0.16 5 6 0.06 -0.02 -0.07 0.00 0.00 -0.01 0.01 0.00 -0.02 6 6 0.00 0.02 0.03 -0.01 0.00 0.00 0.16 -0.04 0.10 7 1 0.37 -0.11 -0.28 0.06 -0.03 -0.06 -0.08 0.23 0.42 8 6 0.00 -0.02 0.03 -0.01 0.00 0.00 -0.16 -0.04 -0.10 9 1 0.37 0.11 -0.28 0.06 0.03 -0.06 0.08 0.23 -0.42 10 6 0.06 0.02 -0.07 0.00 0.00 -0.01 -0.01 0.00 0.02 11 8 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.00 12 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.03 0.00 13 6 0.01 0.05 0.01 -0.01 0.13 -0.03 0.01 -0.02 -0.03 14 6 -0.02 -0.01 0.03 0.07 0.00 -0.02 0.02 0.01 -0.04 15 6 -0.02 0.01 0.03 0.07 0.00 -0.02 -0.02 0.01 0.04 16 6 0.01 -0.05 0.01 -0.01 -0.13 -0.03 -0.01 -0.02 0.03 17 1 -0.20 0.03 0.25 0.09 0.18 -0.31 -0.10 -0.02 0.08 18 1 0.10 -0.10 -0.18 -0.31 -0.12 0.24 -0.17 0.02 0.18 19 1 0.10 0.10 -0.18 -0.31 0.12 0.24 0.17 0.02 -0.18 20 1 -0.20 -0.03 0.25 0.09 -0.18 -0.31 0.10 -0.02 -0.08 21 6 -0.03 0.00 -0.02 -0.09 0.00 0.12 0.00 0.00 0.00 22 1 0.00 0.00 -0.12 0.06 0.00 -0.29 0.00 -0.02 0.00 23 1 0.08 0.00 0.06 0.28 0.00 0.39 0.00 0.15 0.00 28 29 30 A A A Frequencies -- 968.0168 983.7910 984.0539 Red. masses -- 1.3908 1.7125 1.8460 Frc consts -- 0.7679 0.9765 1.0532 IR Inten -- 12.2363 1.5652 1.3444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.02 -0.01 0.01 0.00 0.00 0.00 2 1 -0.05 -0.03 -0.03 0.04 0.02 0.01 -0.01 0.00 0.01 3 6 0.02 0.01 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 4 1 0.05 -0.03 0.03 -0.04 0.02 -0.01 -0.01 0.00 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 -0.05 -0.01 -0.02 0.09 -0.01 -0.04 0.02 0.03 -0.01 8 6 0.03 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 9 1 0.05 -0.01 0.02 -0.09 -0.01 0.04 0.02 -0.03 -0.01 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 11 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 -0.02 0.02 0.01 0.14 -0.02 0.04 -0.09 0.03 14 6 0.08 0.00 -0.09 -0.02 -0.02 -0.02 0.02 0.02 0.01 15 6 -0.08 0.00 0.09 0.02 -0.02 0.02 0.02 -0.02 0.01 16 6 0.03 -0.02 -0.02 -0.01 0.14 0.02 0.04 0.09 0.03 17 1 0.17 -0.01 -0.17 0.04 0.19 -0.19 0.32 -0.20 0.24 18 1 -0.40 0.09 0.49 -0.18 -0.20 -0.05 -0.01 0.11 0.13 19 1 0.40 0.09 -0.49 0.18 -0.20 0.05 -0.01 -0.11 0.13 20 1 -0.17 -0.01 0.17 -0.04 0.18 0.19 0.32 0.20 0.24 21 6 0.00 0.01 0.00 0.00 -0.14 0.00 -0.21 0.00 -0.09 22 1 0.00 0.08 0.00 0.00 -0.62 0.00 -0.03 0.00 -0.59 23 1 0.00 -0.06 0.00 0.00 -0.48 0.00 0.23 0.00 0.23 31 32 33 A A A Frequencies -- 1001.6276 1025.2626 1029.8018 Red. masses -- 1.3742 1.2704 1.2828 Frc consts -- 0.8123 0.7868 0.8015 IR Inten -- 0.6631 0.3543 0.1159 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.04 -0.01 0.09 0.07 -0.02 -0.01 2 1 0.02 -0.06 -0.04 0.42 0.03 -0.48 -0.09 0.05 0.29 3 6 0.01 0.01 0.02 0.04 -0.01 -0.09 -0.07 -0.02 0.01 4 1 0.02 0.06 -0.04 -0.42 0.03 0.48 0.09 0.05 -0.29 5 6 -0.01 0.00 -0.04 0.01 0.00 0.01 0.02 0.01 0.00 6 6 -0.04 -0.02 0.03 -0.01 0.00 0.03 -0.02 -0.01 0.06 7 1 0.23 -0.24 -0.27 0.24 -0.04 -0.13 0.51 -0.10 -0.31 8 6 -0.04 0.02 0.03 0.01 0.00 -0.03 0.02 -0.01 -0.06 9 1 0.23 0.24 -0.27 -0.24 -0.04 0.13 -0.51 -0.10 0.31 10 6 -0.01 0.00 -0.04 -0.01 0.00 -0.01 -0.02 0.01 0.00 11 8 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.02 0.00 12 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.02 0.00 13 6 -0.05 -0.02 0.06 -0.01 -0.01 0.01 -0.01 -0.01 0.02 14 6 0.01 0.02 -0.03 0.00 0.00 0.00 0.01 0.00 0.01 15 6 0.01 -0.02 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 16 6 -0.05 0.02 0.06 0.01 -0.01 -0.01 0.01 -0.01 -0.02 17 1 0.39 -0.04 -0.22 0.03 -0.01 -0.02 0.06 -0.02 -0.03 18 1 -0.04 0.15 0.15 0.01 0.03 0.03 0.01 0.04 0.04 19 1 -0.04 -0.15 0.15 -0.01 0.03 -0.03 -0.01 0.04 -0.04 20 1 0.39 0.04 -0.22 -0.03 -0.01 0.02 -0.06 -0.02 0.03 21 6 0.05 0.00 -0.05 0.00 0.01 0.00 0.00 0.02 0.00 22 1 -0.03 0.00 0.18 0.00 0.08 0.00 0.00 0.16 0.00 23 1 -0.16 0.00 -0.19 0.00 -0.03 0.00 0.00 -0.08 0.00 34 35 36 A A A Frequencies -- 1077.9338 1098.5310 1104.6475 Red. masses -- 1.5493 1.1950 1.2629 Frc consts -- 1.0606 0.8497 0.9079 IR Inten -- 46.4424 0.0687 19.5180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 2 1 0.13 0.36 0.08 0.00 0.00 0.00 0.07 0.16 0.03 3 6 -0.05 -0.03 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 4 1 0.13 -0.36 0.08 0.00 0.00 0.00 0.07 -0.16 0.03 5 6 0.08 -0.01 0.05 0.00 0.00 0.00 0.03 0.00 0.01 6 6 -0.04 0.06 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 7 1 0.21 0.44 0.07 -0.02 0.00 0.01 0.06 0.06 -0.02 8 6 -0.04 -0.06 -0.03 0.00 0.00 0.00 -0.03 0.00 0.00 9 1 0.21 -0.44 0.07 0.02 0.00 -0.01 0.06 -0.06 -0.02 10 6 0.08 0.01 0.05 0.00 0.00 0.00 0.03 0.00 0.01 11 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.02 0.04 -0.03 -0.03 -0.06 -0.03 -0.02 -0.04 14 6 -0.02 0.01 -0.03 0.02 0.03 0.03 0.05 0.03 0.05 15 6 -0.02 -0.01 -0.03 -0.02 0.03 -0.03 0.05 -0.03 0.05 16 6 -0.01 -0.02 0.04 0.03 -0.03 0.06 -0.03 0.02 -0.04 17 1 0.24 -0.01 0.00 -0.39 0.09 -0.32 -0.29 0.07 -0.24 18 1 -0.10 -0.05 -0.01 0.20 0.30 0.13 0.30 0.41 0.20 19 1 -0.10 0.05 -0.01 -0.20 0.30 -0.13 0.30 -0.41 0.20 20 1 0.24 0.01 0.00 0.39 0.09 0.32 -0.29 -0.07 -0.24 21 6 0.03 0.00 -0.01 0.00 -0.02 0.00 -0.03 0.00 -0.03 22 1 0.00 0.00 0.09 0.00 -0.01 0.00 -0.02 0.00 -0.08 23 1 -0.04 0.00 -0.05 0.00 -0.40 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1128.9902 1137.0138 1164.7436 Red. masses -- 2.2787 1.1631 1.1331 Frc consts -- 1.7113 0.8859 0.9057 IR Inten -- 0.4738 4.8094 17.0943 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 2 1 -0.05 -0.10 -0.03 -0.01 -0.01 -0.01 0.22 0.47 0.17 3 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 4 1 -0.05 0.10 -0.03 0.01 -0.01 0.01 0.22 -0.47 0.17 5 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 6 6 0.02 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.05 -0.01 7 1 -0.05 0.00 0.04 0.05 -0.02 -0.03 -0.21 -0.36 -0.10 8 6 0.02 -0.01 0.00 0.01 0.00 -0.02 -0.01 0.05 -0.01 9 1 -0.05 0.00 0.04 -0.05 -0.02 0.03 -0.21 0.36 -0.10 10 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 0.06 0.13 0.00 -0.07 0.00 0.03 0.01 0.01 -0.01 14 6 -0.10 0.14 -0.07 0.00 0.00 0.00 -0.01 0.01 -0.01 15 6 -0.10 -0.14 -0.07 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 6 0.06 -0.13 0.00 0.07 0.00 -0.03 0.01 -0.01 -0.01 17 1 0.14 0.06 0.31 -0.03 0.05 -0.22 0.02 -0.02 0.09 18 1 0.14 0.53 0.04 0.10 0.12 0.02 -0.04 -0.04 -0.03 19 1 0.14 -0.53 0.04 -0.10 0.12 -0.02 -0.04 0.04 -0.03 20 1 0.14 -0.06 0.31 0.03 0.05 0.22 0.02 0.02 0.09 21 6 0.02 0.00 0.06 0.00 -0.06 0.00 0.00 0.00 0.02 22 1 0.02 0.00 0.08 0.00 -0.48 0.00 0.01 0.00 0.01 23 1 0.06 0.00 0.09 0.00 0.78 0.00 0.02 0.00 0.03 40 41 42 A A A Frequencies -- 1239.3708 1303.5320 1317.9783 Red. masses -- 2.1098 1.6770 2.7523 Frc consts -- 1.9094 1.6789 2.8168 IR Inten -- 0.7531 1.3478 211.4833 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.03 0.00 0.00 0.00 -0.06 -0.02 -0.04 2 1 0.23 0.35 0.17 -0.01 -0.01 0.00 -0.24 -0.36 -0.18 3 6 -0.04 -0.03 -0.03 0.00 0.00 0.00 -0.06 0.02 -0.04 4 1 -0.23 0.35 -0.17 0.01 -0.01 0.00 -0.24 0.36 -0.18 5 6 0.16 0.00 0.13 0.00 0.00 0.00 0.20 -0.01 0.16 6 6 -0.04 0.02 -0.04 0.00 0.00 0.00 -0.07 -0.02 -0.05 7 1 -0.34 -0.34 -0.11 0.02 0.00 -0.01 -0.24 -0.34 -0.16 8 6 0.04 0.02 0.04 0.00 0.00 0.00 -0.07 0.02 -0.05 9 1 0.34 -0.34 0.11 -0.02 0.00 0.01 -0.24 0.34 -0.16 10 6 -0.16 0.00 -0.13 0.00 0.00 0.00 0.20 0.01 0.16 11 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.03 0.01 -0.02 12 8 0.02 0.00 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.02 13 6 -0.01 0.00 0.01 0.00 -0.06 0.01 -0.01 0.00 -0.01 14 6 0.00 0.00 0.00 -0.05 -0.01 -0.04 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.05 -0.01 0.04 0.01 0.00 0.00 16 6 0.01 0.00 -0.01 0.00 -0.06 -0.01 -0.01 0.00 -0.01 17 1 0.00 0.00 -0.02 0.08 -0.11 0.15 0.03 -0.02 0.02 18 1 0.01 0.01 -0.01 0.04 0.15 0.03 -0.01 -0.01 0.00 19 1 -0.01 0.01 0.01 -0.04 0.15 -0.03 -0.01 0.01 0.00 20 1 0.00 0.00 0.02 -0.08 -0.11 -0.15 0.03 0.02 0.02 21 6 0.00 0.00 0.00 0.00 0.21 0.00 0.01 0.00 0.00 22 1 0.00 -0.04 0.00 0.00 -0.84 0.00 0.00 0.00 0.03 23 1 0.00 0.07 0.00 0.00 -0.31 0.00 0.02 0.00 0.02 43 44 45 A A A Frequencies -- 1326.2806 1384.7136 1389.9699 Red. masses -- 1.5938 3.1916 1.5408 Frc consts -- 1.6518 3.6056 1.7539 IR Inten -- 0.4609 18.3850 2.3919 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 -0.05 -0.04 2 1 -0.01 -0.01 0.00 0.00 0.01 0.01 0.16 0.37 0.12 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 -0.05 0.04 4 1 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.16 0.37 -0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 6 6 0.00 0.00 0.00 0.04 0.11 -0.01 -0.07 -0.07 -0.06 7 1 0.02 0.00 -0.01 -0.18 -0.17 -0.08 0.19 0.49 0.15 8 6 0.00 0.00 0.00 0.04 -0.11 -0.01 0.07 -0.07 0.06 9 1 -0.02 0.00 0.01 -0.18 0.17 -0.08 -0.19 0.49 -0.15 10 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 11 8 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.04 0.00 12 8 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.04 0.00 13 6 0.07 -0.08 0.09 0.12 0.03 0.18 0.00 0.00 0.01 14 6 0.00 0.07 -0.01 -0.09 -0.13 -0.07 0.00 0.00 0.00 15 6 0.00 0.07 0.01 -0.09 0.13 -0.07 0.00 0.00 0.00 16 6 -0.07 -0.08 -0.09 0.12 -0.03 0.18 0.00 0.00 -0.01 17 1 -0.33 0.09 -0.34 -0.20 0.25 -0.45 -0.01 0.01 -0.01 18 1 -0.27 -0.36 -0.18 0.05 0.13 0.03 0.01 0.01 0.00 19 1 0.27 -0.36 0.18 0.05 -0.13 0.03 -0.01 0.01 0.00 20 1 0.33 0.09 0.34 -0.20 -0.25 -0.45 0.01 0.01 0.01 21 6 0.00 0.06 0.00 -0.06 0.00 -0.11 0.00 0.00 0.00 22 1 0.00 -0.04 0.00 -0.07 0.00 -0.11 0.00 -0.01 0.00 23 1 0.00 0.04 0.00 0.06 0.00 -0.01 0.00 0.01 0.00 46 47 48 A A A Frequencies -- 1402.3953 1464.4163 1492.9770 Red. masses -- 2.2056 3.3631 1.6540 Frc consts -- 2.5557 4.2493 2.1721 IR Inten -- 0.0062 7.5330 14.7352 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.07 -0.09 0.01 0.03 0.00 0.00 0.01 0.00 2 1 0.17 0.51 0.14 0.00 0.02 0.00 -0.01 0.00 -0.01 3 6 0.12 -0.07 0.09 0.01 -0.03 0.00 0.00 -0.01 0.00 4 1 -0.17 0.51 -0.14 0.00 -0.02 0.00 -0.01 0.00 -0.01 5 6 -0.09 0.00 -0.06 -0.02 0.01 0.00 0.00 0.01 0.00 6 6 0.08 0.05 0.08 0.06 0.26 0.01 0.01 0.09 0.01 7 1 -0.06 -0.34 -0.10 -0.27 -0.22 -0.14 -0.07 -0.07 -0.06 8 6 -0.08 0.05 -0.08 0.06 -0.26 0.01 0.01 -0.09 0.01 9 1 0.06 -0.34 0.10 -0.27 0.22 -0.14 -0.07 0.07 -0.06 10 6 0.09 0.00 0.06 -0.02 -0.01 0.00 0.00 -0.01 0.00 11 8 0.01 0.00 0.00 -0.01 -0.04 0.00 0.00 -0.02 0.00 12 8 -0.01 0.00 0.00 -0.01 0.04 0.00 0.00 0.02 0.00 13 6 0.00 0.00 -0.01 -0.11 0.03 -0.09 0.01 -0.03 0.02 14 6 0.01 0.00 0.00 0.04 -0.10 0.03 0.01 0.13 0.01 15 6 -0.01 0.00 0.00 0.04 0.10 0.03 0.01 -0.13 0.01 16 6 0.00 0.00 0.01 -0.11 -0.03 -0.09 0.01 0.03 0.02 17 1 0.00 -0.01 0.01 0.29 -0.13 0.27 -0.12 0.02 -0.11 18 1 -0.01 -0.02 0.00 0.19 0.13 0.15 -0.14 -0.12 -0.12 19 1 0.01 -0.02 0.00 0.19 -0.13 0.15 -0.14 0.12 -0.12 20 1 0.00 -0.01 -0.01 0.29 0.13 0.27 -0.12 -0.02 -0.11 21 6 0.00 0.00 0.00 0.03 0.00 0.04 0.02 0.00 0.06 22 1 0.00 0.00 0.00 0.01 0.00 0.11 0.23 0.00 -0.58 23 1 0.00 -0.02 0.00 0.01 0.00 0.04 -0.50 0.00 -0.36 49 50 51 A A A Frequencies -- 1508.2695 1510.2944 1672.2568 Red. masses -- 1.6883 3.1752 7.8814 Frc consts -- 2.2629 4.2673 12.9856 IR Inten -- 2.7349 15.2421 28.5618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.52 0.04 2 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.34 -0.11 -0.26 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.04 -0.52 0.04 4 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.34 0.11 -0.26 5 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.10 0.00 6 6 -0.01 -0.08 -0.01 0.02 0.00 0.00 0.00 -0.03 0.00 7 1 0.05 0.05 0.05 -0.02 -0.02 0.01 0.03 0.01 0.02 8 6 -0.01 0.08 -0.01 -0.02 0.00 0.00 0.00 0.03 0.00 9 1 0.05 -0.05 0.05 0.02 -0.02 -0.01 0.03 -0.01 0.02 10 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.10 0.00 11 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.12 -0.02 12 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.12 -0.02 13 6 -0.01 0.05 -0.01 0.14 0.04 0.12 0.01 0.00 0.00 14 6 -0.02 -0.13 -0.01 -0.18 -0.09 -0.14 0.00 -0.01 0.00 15 6 -0.02 0.13 -0.01 0.18 -0.09 0.14 0.00 0.01 0.00 16 6 -0.01 -0.05 -0.01 -0.14 0.04 -0.12 0.01 0.00 0.00 17 1 0.13 0.00 0.12 -0.11 0.18 -0.14 -0.01 0.00 0.01 18 1 0.15 0.14 0.11 0.14 0.50 0.10 0.01 0.00 0.00 19 1 0.15 -0.14 0.11 -0.14 0.50 -0.10 0.01 0.00 0.00 20 1 0.13 0.00 0.12 0.11 0.18 0.14 -0.01 0.00 0.01 21 6 0.02 0.00 0.08 0.00 -0.04 0.00 0.00 0.00 0.00 22 1 0.25 0.00 -0.60 0.00 0.33 0.00 0.01 0.00 -0.03 23 1 -0.48 0.00 -0.32 0.00 0.08 0.00 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 1740.9416 1741.1501 3021.4426 Red. masses -- 10.7909 9.8914 1.0729 Frc consts -- 19.2698 17.6677 5.7710 IR Inten -- 387.5422 71.9171 12.6034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.01 0.17 0.02 0.00 0.00 0.00 2 1 0.10 0.18 0.08 -0.16 -0.20 -0.14 0.00 0.00 0.00 3 6 0.00 -0.05 0.00 0.01 -0.17 0.02 0.00 0.00 0.00 4 1 -0.10 0.18 -0.08 -0.16 0.20 -0.14 0.00 0.00 0.00 5 6 0.05 0.53 -0.04 0.05 0.49 -0.03 0.00 0.00 0.00 6 6 -0.01 -0.06 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.00 7 1 0.10 0.18 0.07 0.11 0.17 0.06 0.00 0.00 0.00 8 6 0.01 -0.06 0.01 -0.02 0.07 0.00 0.00 0.00 0.00 9 1 -0.10 0.18 -0.07 0.11 -0.17 0.06 0.00 0.00 0.00 10 6 -0.05 0.53 0.04 0.05 -0.49 -0.03 0.00 0.00 0.00 11 8 -0.03 -0.34 0.02 -0.03 -0.30 0.02 0.00 0.00 0.00 12 8 0.03 -0.34 -0.02 -0.03 0.30 0.02 0.00 0.00 0.00 13 6 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 1 0.04 -0.01 -0.02 0.04 0.01 -0.02 0.01 0.01 0.01 18 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 20 1 -0.04 -0.01 0.02 0.04 -0.01 -0.02 0.01 -0.01 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.07 22 1 0.00 -0.01 0.00 -0.01 0.00 0.02 -0.13 0.00 -0.02 23 1 0.00 0.02 0.00 0.01 0.00 0.01 0.60 0.00 -0.78 55 56 57 A A A Frequencies -- 3165.4714 3192.0956 3210.5719 Red. masses -- 1.0890 1.0868 1.0984 Frc consts -- 6.4289 6.5245 6.6707 IR Inten -- 4.0018 3.0117 12.1578 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 -0.03 0.03 -0.04 0.04 -0.03 2 1 0.00 0.00 0.00 -0.48 0.37 -0.35 0.48 -0.38 0.35 3 6 0.00 0.00 0.00 -0.04 -0.03 -0.03 -0.04 -0.04 -0.03 4 1 0.00 0.00 0.00 0.48 0.37 0.35 0.48 0.38 0.35 5 6 0.00 0.00 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 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.03 0.04 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.03 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.08 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.94 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.06 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3214.0135 3216.1697 3226.2918 Red. masses -- 1.0880 1.0869 1.0925 Frc consts -- 6.6219 6.6237 6.6999 IR Inten -- 3.3302 1.2016 4.1985 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.03 0.05 0.00 0.00 0.00 -0.02 0.03 -0.04 7 1 -0.31 0.35 -0.53 -0.02 0.02 -0.02 0.29 -0.32 0.48 8 6 -0.03 -0.03 -0.05 0.00 0.00 0.00 -0.02 -0.03 -0.04 9 1 0.31 0.35 0.53 0.02 0.02 0.02 0.29 0.32 0.48 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 14 6 0.00 0.00 0.00 -0.03 0.03 -0.03 -0.01 0.01 -0.01 15 6 0.00 0.00 0.00 0.03 0.03 0.03 -0.01 -0.01 -0.01 16 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 17 1 0.00 -0.02 0.00 0.05 0.27 0.06 0.04 0.19 0.04 18 1 -0.02 0.02 -0.01 0.38 -0.37 0.37 0.11 -0.11 0.11 19 1 0.02 0.02 0.01 -0.38 -0.37 -0.37 0.11 0.11 0.11 20 1 0.00 -0.02 0.00 -0.05 0.27 -0.06 0.04 -0.19 0.04 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3228.0485 3236.9747 3243.7672 Red. masses -- 1.0922 1.0952 1.1035 Frc consts -- 6.7052 6.7612 6.8412 IR Inten -- 3.9609 5.7699 5.8295 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 1 0.01 -0.01 0.01 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 1 0.01 0.01 0.01 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 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.12 0.14 -0.21 0.00 0.01 -0.01 0.00 0.00 0.00 8 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.12 -0.14 -0.21 0.00 0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.04 -0.01 -0.01 -0.05 -0.01 -0.01 -0.04 -0.01 14 6 -0.02 0.03 -0.02 0.02 -0.01 0.02 0.03 -0.03 0.03 15 6 -0.02 -0.03 -0.02 -0.02 -0.01 -0.02 0.03 0.03 0.03 16 6 -0.01 0.04 -0.01 0.01 -0.05 0.01 -0.01 0.04 -0.01 17 1 0.08 0.45 0.11 0.11 0.62 0.15 0.09 0.47 0.11 18 1 0.26 -0.26 0.25 -0.17 0.16 -0.16 -0.30 0.29 -0.29 19 1 0.26 0.26 0.25 0.17 0.16 0.16 -0.30 -0.29 -0.29 20 1 0.08 -0.45 0.11 -0.11 0.62 -0.15 0.09 -0.47 0.11 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.04 0.00 0.01 0.00 0.00 0.00 0.04 0.00 0.02 23 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 174.06808 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1605.699582035.206943050.96688 X 0.99985 0.00000 0.01723 Y 0.00000 1.00000 0.00000 Z -0.01723 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05394 0.04256 0.02839 Rotational constants (GHZ): 1.12396 0.88676 0.59153 1 imaginary frequencies ignored. Zero-point vibrational energy 475731.5 (Joules/Mol) 113.70256 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.28 140.80 174.53 226.36 257.76 (Kelvin) 367.85 400.15 599.53 641.24 644.91 683.56 684.51 810.22 848.08 902.95 1095.07 1111.50 1122.96 1144.39 1159.13 1165.27 1216.62 1228.07 1292.38 1319.42 1341.34 1392.76 1415.45 1415.83 1441.12 1475.12 1481.65 1550.90 1580.54 1589.34 1624.36 1635.91 1675.80 1783.18 1875.49 1896.27 1908.22 1992.29 1999.85 2017.73 2106.97 2148.06 2170.06 2172.97 2406.00 2504.82 2505.12 4347.18 4554.40 4592.71 4619.29 4624.24 4627.35 4641.91 4644.44 4657.28 4667.05 Zero-point correction= 0.181197 (Hartree/Particle) Thermal correction to Energy= 0.191428 Thermal correction to Enthalpy= 0.192372 Thermal correction to Gibbs Free Energy= 0.145228 Sum of electronic and zero-point Energies= -575.345338 Sum of electronic and thermal Energies= -575.335107 Sum of electronic and thermal Enthalpies= -575.334163 Sum of electronic and thermal Free Energies= -575.381307 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.123 40.774 99.223 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.370 Rotational 0.889 2.981 30.679 Vibrational 118.346 34.812 27.174 Vibration 1 0.600 1.963 3.905 Vibration 2 0.603 1.951 3.497 Vibration 3 0.609 1.931 3.079 Vibration 4 0.621 1.894 2.582 Vibration 5 0.629 1.868 2.337 Vibration 6 0.666 1.753 1.691 Vibration 7 0.679 1.714 1.545 Vibration 8 0.780 1.434 0.903 Vibration 9 0.805 1.370 0.809 Vibration 10 0.807 1.365 0.801 Vibration 11 0.832 1.305 0.723 Vibration 12 0.832 1.304 0.722 Vibration 13 0.919 1.111 0.518 Vibration 14 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.158410D-66 -66.800216 -153.813183 Total V=0 0.350140D+17 16.544242 38.094526 Vib (Bot) 0.155256D-80 -80.808952 -186.069488 Vib (Bot) 1 0.259294D+01 0.413793 0.952794 Vib (Bot) 2 0.209805D+01 0.321816 0.741008 Vib (Bot) 3 0.168413D+01 0.226374 0.521246 Vib (Bot) 4 0.128604D+01 0.109255 0.251569 Vib (Bot) 5 0.112144D+01 0.049776 0.114613 Vib (Bot) 6 0.761305D+00 -0.118441 -0.272721 Vib (Bot) 7 0.691977D+00 -0.159908 -0.368203 Vib (Bot) 8 0.422446D+00 -0.374229 -0.861693 Vib (Bot) 9 0.386115D+00 -0.413283 -0.951619 Vib (Bot) 10 0.383130D+00 -0.416654 -0.959382 Vib (Bot) 11 0.353502D+00 -0.451608 -1.039865 Vib (Bot) 12 0.352816D+00 -0.452451 -1.041808 Vib (Bot) 13 0.275156D+00 -0.560421 -1.290417 Vib (Bot) 14 0.256068D+00 -0.591644 -1.362310 Vib (V=0) 0.343168D+03 2.535507 5.838220 Vib (V=0) 1 0.314071D+01 0.497028 1.144450 Vib (V=0) 2 0.265681D+01 0.424360 0.977125 Vib (V=0) 3 0.225678D+01 0.353489 0.813939 Vib (V=0) 4 0.187982D+01 0.274116 0.631176 Vib (V=0) 5 0.172785D+01 0.237507 0.546880 Vib (V=0) 6 0.141082D+01 0.149470 0.344168 Vib (V=0) 7 0.135372D+01 0.131528 0.302854 Vib (V=0) 8 0.115457D+01 0.062420 0.143727 Vib (V=0) 9 0.113173D+01 0.053744 0.123749 Vib (V=0) 10 0.112991D+01 0.053044 0.122139 Vib (V=0) 11 0.111234D+01 0.046239 0.106469 Vib (V=0) 12 0.111195D+01 0.046084 0.106113 Vib (V=0) 13 0.107071D+01 0.029672 0.068323 Vib (V=0) 14 0.106176D+01 0.026025 0.059925 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.902680D+08 7.955534 18.318294 Rotational 0.113032D+07 6.053202 13.938012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000110 -0.000000937 -0.000000696 2 1 -0.000000362 -0.000000581 0.000000344 3 6 0.000000235 0.000001229 -0.000000564 4 1 -0.000000400 0.000000616 0.000000302 5 6 -0.000000339 -0.000001861 -0.000000205 6 6 0.000008338 -0.000008472 0.000003121 7 1 0.000003273 0.000000173 0.000001964 8 6 0.000010702 0.000008476 0.000003627 9 1 0.000002588 -0.000000054 0.000001222 10 6 -0.000002114 0.000001335 -0.000000495 11 8 -0.000001279 0.000001979 0.000001338 12 8 -0.000001139 -0.000002054 0.000001474 13 6 -0.000005591 0.000003877 0.000001072 14 6 -0.000010670 0.000006829 -0.000005098 15 6 -0.000009124 -0.000007322 -0.000004728 16 6 -0.000006825 -0.000002730 0.000000927 17 1 0.000002964 -0.000000113 -0.000002107 18 1 0.000000446 0.000000043 -0.000001258 19 1 0.000000397 -0.000000054 -0.000001254 20 1 0.000003730 0.000000012 -0.000001761 21 6 0.000003282 -0.000000349 0.000002475 22 1 0.000001295 0.000000031 0.000001206 23 1 0.000000482 -0.000000073 -0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010702 RMS 0.000003624 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010837 RMS 0.000002822 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02479 0.00308 0.00426 0.00559 0.00846 Eigenvalues --- 0.01199 0.01275 0.01421 0.01521 0.01723 Eigenvalues --- 0.01945 0.02129 0.02200 0.02641 0.02789 Eigenvalues --- 0.02945 0.03347 0.03601 0.03700 0.04164 Eigenvalues --- 0.04238 0.04670 0.04955 0.05046 0.05361 Eigenvalues --- 0.06541 0.06647 0.07104 0.08125 0.08669 Eigenvalues --- 0.10251 0.10423 0.10980 0.11822 0.14486 Eigenvalues --- 0.15472 0.15729 0.17592 0.20472 0.21770 Eigenvalues --- 0.22861 0.24839 0.26071 0.28555 0.30506 Eigenvalues --- 0.30614 0.31474 0.32593 0.33675 0.35538 Eigenvalues --- 0.36169 0.36237 0.36551 0.36620 0.36630 Eigenvalues --- 0.36807 0.36838 0.36970 0.39305 0.43810 Eigenvalues --- 0.55823 0.80946 0.81117 Eigenvectors required to have negative eigenvalues: R10 R13 D23 D19 D80 1 0.57796 0.57794 0.14331 -0.14330 0.14234 D61 D16 D40 R9 D63 1 -0.14234 -0.11120 0.11120 -0.10951 -0.10492 Angle between quadratic step and forces= 68.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009763 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R2 2.53958 0.00000 0.00000 -0.00001 -0.00001 2.53957 R3 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R4 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R5 2.81739 0.00000 0.00000 0.00000 0.00000 2.81739 R6 2.80126 0.00000 0.00000 0.00000 0.00000 2.80125 R7 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R8 2.04818 0.00000 0.00000 -0.00001 -0.00001 2.04818 R9 2.66703 0.00001 0.00000 -0.00002 -0.00002 2.66701 R10 4.20678 -0.00001 0.00000 0.00018 0.00018 4.20696 R11 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R12 2.80125 0.00000 0.00000 0.00000 0.00000 2.80125 R13 4.20678 -0.00001 0.00000 0.00018 0.00018 4.20696 R14 2.32035 0.00000 0.00000 0.00000 0.00000 2.32035 R15 2.65688 -0.00001 0.00000 -0.00004 -0.00004 2.65684 R16 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R17 2.85155 0.00000 0.00000 -0.00001 -0.00001 2.85153 R18 2.64421 -0.00001 0.00000 0.00000 0.00000 2.64421 R19 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R20 2.65688 0.00000 0.00000 -0.00004 -0.00004 2.65684 R21 2.05021 0.00000 0.00000 0.00000 0.00000 2.05021 R22 2.04955 0.00000 0.00000 0.00000 0.00000 2.04955 R23 2.85155 0.00000 0.00000 -0.00001 -0.00001 2.85153 R24 2.05907 0.00000 0.00000 0.00001 0.00001 2.05908 R25 2.08355 0.00000 0.00000 0.00000 0.00000 2.08355 A1 2.13800 0.00000 0.00000 0.00000 0.00000 2.13800 A2 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A3 2.12751 0.00000 0.00000 0.00000 0.00000 2.12751 A4 2.13801 0.00000 0.00000 0.00000 0.00000 2.13800 A5 2.12751 0.00000 0.00000 0.00000 0.00000 2.12751 A6 2.01722 0.00000 0.00000 0.00000 0.00000 2.01722 A7 2.04590 0.00000 0.00000 0.00000 0.00000 2.04589 A8 2.09772 0.00000 0.00000 0.00000 0.00000 2.09771 A9 2.13945 0.00000 0.00000 0.00001 0.00001 2.13945 A10 1.98025 0.00000 0.00000 0.00003 0.00003 1.98028 A11 2.10446 0.00000 0.00000 0.00001 0.00001 2.10447 A12 1.72686 0.00000 0.00000 0.00001 0.00001 1.72687 A13 2.09599 0.00000 0.00000 0.00002 0.00002 2.09602 A14 1.62991 0.00000 0.00000 -0.00013 -0.00013 1.62979 A15 1.77419 0.00000 0.00000 0.00000 0.00000 1.77418 A16 2.09600 0.00000 0.00000 0.00002 0.00002 2.09602 A17 2.10447 0.00000 0.00000 0.00000 0.00000 2.10447 A18 1.77419 0.00000 0.00000 0.00000 0.00000 1.77418 A19 1.98025 0.00000 0.00000 0.00002 0.00002 1.98028 A20 1.62990 0.00000 0.00000 -0.00011 -0.00011 1.62979 A21 1.72684 0.00000 0.00000 0.00003 0.00003 1.72687 A22 2.04589 0.00000 0.00000 0.00000 0.00000 2.04589 A23 2.09772 0.00000 0.00000 -0.00001 -0.00001 2.09771 A24 2.13945 0.00000 0.00000 0.00001 0.00001 2.13945 A25 1.70839 -0.00001 0.00000 -0.00017 -0.00017 1.70822 A26 1.78852 0.00000 0.00000 0.00001 0.00001 1.78852 A27 1.59616 0.00001 0.00000 0.00003 0.00003 1.59618 A28 2.17518 0.00000 0.00000 -0.00001 -0.00001 2.17517 A29 1.85759 0.00000 0.00000 0.00003 0.00003 1.85762 A30 2.15853 0.00000 0.00000 0.00004 0.00004 2.15857 A31 1.90087 0.00000 0.00000 0.00001 0.00001 1.90088 A32 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 A33 2.18947 0.00000 0.00000 -0.00001 -0.00001 2.18946 A34 1.90087 0.00000 0.00000 0.00001 0.00001 1.90088 A35 2.18947 0.00000 0.00000 -0.00001 -0.00001 2.18946 A36 2.18447 0.00000 0.00000 0.00000 0.00000 2.18447 A37 1.70839 -0.00001 0.00000 -0.00016 -0.00016 1.70822 A38 1.78850 0.00000 0.00000 0.00003 0.00003 1.78852 A39 1.59616 0.00001 0.00000 0.00002 0.00002 1.59618 A40 2.17519 0.00000 0.00000 -0.00001 -0.00001 2.17517 A41 1.85759 0.00000 0.00000 0.00003 0.00003 1.85762 A42 2.15853 0.00000 0.00000 0.00004 0.00004 2.15857 A43 1.74405 0.00000 0.00000 0.00002 0.00002 1.74407 A44 2.03130 0.00000 0.00000 0.00000 0.00000 2.03130 A45 1.88551 0.00000 0.00000 -0.00001 -0.00001 1.88550 A46 2.03130 0.00000 0.00000 0.00000 0.00000 2.03130 A47 1.88551 0.00000 0.00000 -0.00001 -0.00001 1.88550 A48 1.87693 0.00000 0.00000 -0.00001 -0.00001 1.87692 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.10794 0.00000 0.00000 -0.00001 -0.00001 3.10794 D3 -3.10794 0.00000 0.00000 0.00000 0.00000 -3.10794 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.06304 0.00000 0.00000 0.00003 0.00003 3.06307 D6 -0.09519 0.00000 0.00000 0.00003 0.00003 -0.09516 D7 -0.11002 0.00000 0.00000 0.00003 0.00003 -0.10999 D8 3.01493 0.00000 0.00000 0.00003 0.00003 3.01496 D9 0.11002 0.00000 0.00000 -0.00003 -0.00003 0.10999 D10 -3.01494 0.00000 0.00000 -0.00002 -0.00002 -3.01496 D11 -3.06303 0.00000 0.00000 -0.00004 -0.00004 -3.06307 D12 0.09519 0.00000 0.00000 -0.00003 -0.00003 0.09516 D13 -2.77941 0.00000 0.00000 -0.00009 -0.00009 -2.77949 D14 -0.10850 0.00000 0.00000 0.00004 0.00004 -0.10846 D15 1.79910 0.00000 0.00000 0.00004 0.00004 1.79914 D16 0.34512 0.00000 0.00000 -0.00010 -0.00010 0.34502 D17 3.01603 0.00000 0.00000 0.00003 0.00003 3.01606 D18 -1.35956 0.00000 0.00000 0.00003 0.00003 -1.35952 D19 -2.64004 0.00000 0.00000 -0.00012 -0.00012 -2.64015 D20 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 1.88198 0.00000 0.00000 0.00002 0.00002 1.88200 D22 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D23 2.64003 0.00000 0.00000 0.00013 0.00013 2.64015 D24 -1.76119 0.00000 0.00000 0.00016 0.00016 -1.76103 D25 1.76116 0.00000 0.00000 -0.00013 -0.00013 1.76103 D26 -1.88198 0.00000 0.00000 -0.00002 -0.00002 -1.88200 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 2.92045 0.00000 0.00000 -0.00006 -0.00006 2.92039 D29 0.68323 0.00000 0.00000 0.00001 0.00001 0.68324 D30 -1.49856 0.00000 0.00000 -0.00003 -0.00003 -1.49860 D31 0.92388 0.00000 0.00000 -0.00006 -0.00006 0.92382 D32 -1.31334 0.00000 0.00000 0.00001 0.00001 -1.31333 D33 2.78805 0.00000 0.00000 -0.00004 -0.00004 2.78802 D34 -1.19967 0.00000 0.00000 -0.00005 -0.00005 -1.19972 D35 2.84628 0.00000 0.00000 0.00003 0.00003 2.84631 D36 0.66450 0.00000 0.00000 -0.00002 -0.00002 0.66447 D37 0.10848 0.00000 0.00000 -0.00002 -0.00002 0.10846 D38 -3.01605 0.00000 0.00000 -0.00002 -0.00002 -3.01606 D39 2.77942 0.00000 0.00000 0.00007 0.00007 2.77949 D40 -0.34511 0.00000 0.00000 0.00008 0.00008 -0.34502 D41 -1.79911 0.00000 0.00000 -0.00004 -0.00004 -1.79914 D42 1.35955 0.00000 0.00000 -0.00003 -0.00003 1.35952 D43 1.19969 0.00000 0.00000 0.00003 0.00003 1.19972 D44 -2.84627 0.00000 0.00000 -0.00004 -0.00004 -2.84631 D45 -0.66448 0.00000 0.00000 0.00001 0.00001 -0.66447 D46 -0.92386 0.00000 0.00000 0.00004 0.00004 -0.92382 D47 1.31336 0.00000 0.00000 -0.00003 -0.00003 1.31333 D48 -2.78804 0.00000 0.00000 0.00002 0.00002 -2.78802 D49 -2.92043 0.00000 0.00000 0.00004 0.00004 -2.92039 D50 -0.68321 0.00000 0.00000 -0.00003 -0.00003 -0.68324 D51 1.49858 0.00000 0.00000 0.00002 0.00002 1.49860 D52 1.30466 0.00000 0.00000 0.00007 0.00007 1.30474 D53 -1.70419 0.00000 0.00000 0.00006 0.00006 -1.70414 D54 -3.03877 0.00000 0.00000 -0.00005 -0.00005 -3.03882 D55 0.23556 0.00000 0.00000 -0.00007 -0.00007 0.23549 D56 -0.33371 0.00000 0.00000 0.00009 0.00009 -0.33362 D57 2.94061 0.00000 0.00000 0.00008 0.00008 2.94069 D58 -1.21931 0.00001 0.00000 0.00003 0.00003 -1.21928 D59 0.98308 0.00001 0.00000 0.00005 0.00005 0.98313 D60 3.09522 0.00001 0.00000 0.00004 0.00004 3.09525 D61 0.50260 0.00000 0.00000 -0.00014 -0.00014 0.50246 D62 2.70499 0.00000 0.00000 -0.00012 -0.00012 2.70487 D63 -1.46606 0.00000 0.00000 -0.00013 -0.00013 -1.46619 D64 -3.07030 0.00000 0.00000 -0.00001 -0.00001 -3.07031 D65 -0.86791 0.00000 0.00000 0.00001 0.00001 -0.86789 D66 1.24423 0.00000 0.00000 0.00000 0.00000 1.24423 D67 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D68 -3.00839 0.00000 0.00000 -0.00002 -0.00002 -3.00840 D69 3.00839 0.00000 0.00000 0.00001 0.00001 3.00840 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.30468 0.00000 0.00000 -0.00006 -0.00006 -1.30474 D72 3.03878 0.00000 0.00000 0.00004 0.00004 3.03882 D73 0.33370 0.00000 0.00000 -0.00009 -0.00009 0.33362 D74 1.70419 0.00000 0.00000 -0.00005 -0.00005 1.70414 D75 -0.23554 0.00000 0.00000 0.00005 0.00005 -0.23549 D76 -2.94062 0.00000 0.00000 -0.00007 -0.00007 -2.94069 D77 1.21931 -0.00001 0.00000 -0.00003 -0.00003 1.21928 D78 -0.98309 -0.00001 0.00000 -0.00005 -0.00005 -0.98313 D79 -3.09522 -0.00001 0.00000 -0.00003 -0.00003 -3.09525 D80 -0.50259 0.00000 0.00000 0.00014 0.00014 -0.50246 D81 -2.70498 0.00000 0.00000 0.00011 0.00011 -2.70487 D82 1.46607 0.00000 0.00000 0.00013 0.00013 1.46619 D83 3.07028 0.00000 0.00000 0.00003 0.00003 3.07031 D84 0.86789 0.00000 0.00000 0.00001 0.00001 0.86789 D85 -1.24425 0.00000 0.00000 0.00002 0.00002 -1.24423 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-4.447610D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0872 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3439 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4909 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0872 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4909 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4824 -DE/DX = 0.0 ! ! R7 R(5,11) 1.2279 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0839 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4113 -DE/DX = 0.0 ! ! R10 R(6,13) 2.2261 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0839 -DE/DX = 0.0 ! ! R12 R(8,10) 1.4824 -DE/DX = 0.0 ! ! R13 R(8,16) 2.2261 -DE/DX = 0.0 ! ! R14 R(10,12) 1.2279 -DE/DX = 0.0 ! ! R15 R(13,14) 1.406 -DE/DX = 0.0 ! ! R16 R(13,17) 1.0846 -DE/DX = 0.0 ! ! R17 R(13,21) 1.509 -DE/DX = 0.0 ! ! R18 R(14,15) 1.3993 -DE/DX = 0.0 ! ! R19 R(14,18) 1.0849 -DE/DX = 0.0 ! ! R20 R(15,16) 1.406 -DE/DX = 0.0 ! ! R21 R(15,19) 1.0849 -DE/DX = 0.0 ! ! R22 R(16,20) 1.0846 -DE/DX = 0.0 ! ! R23 R(16,21) 1.509 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0896 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1026 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.4987 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.5781 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.8975 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.4987 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8975 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.578 -DE/DX = 0.0 ! ! A7 A(3,5,6) 117.2213 -DE/DX = 0.0 ! ! A8 A(3,5,11) 120.1902 -DE/DX = 0.0 ! ! A9 A(6,5,11) 122.5812 -DE/DX = 0.0 ! ! A10 A(5,6,7) 113.46 -DE/DX = 0.0 ! ! A11 A(5,6,8) 120.5768 -DE/DX = 0.0 ! ! A12 A(5,6,13) 98.942 -DE/DX = 0.0 ! ! A13 A(7,6,8) 120.0916 -DE/DX = 0.0 ! ! A14 A(7,6,13) 93.3871 -DE/DX = 0.0 ! ! A15 A(8,6,13) 101.6534 -DE/DX = 0.0 ! ! A16 A(6,8,9) 120.0917 -DE/DX = 0.0 ! ! A17 A(6,8,10) 120.5773 -DE/DX = 0.0 ! ! A18 A(6,8,16) 101.6534 -DE/DX = 0.0 ! ! A19 A(9,8,10) 113.4602 -DE/DX = 0.0 ! ! A20 A(9,8,16) 93.3864 -DE/DX = 0.0 ! ! A21 A(10,8,16) 98.9409 -DE/DX = 0.0 ! ! A22 A(1,10,8) 117.2211 -DE/DX = 0.0 ! ! A23 A(1,10,12) 120.1903 -DE/DX = 0.0 ! ! A24 A(8,10,12) 122.5814 -DE/DX = 0.0 ! ! A25 A(6,13,14) 97.8838 -DE/DX = 0.0 ! ! A26 A(6,13,17) 102.4745 -DE/DX = 0.0 ! ! A27 A(6,13,21) 91.453 -DE/DX = 0.0 ! ! A28 A(14,13,17) 124.6288 -DE/DX = 0.0 ! ! A29 A(14,13,21) 106.4321 -DE/DX = 0.0 ! ! A30 A(17,13,21) 123.6749 -DE/DX = 0.0 ! ! A31 A(13,14,15) 108.9121 -DE/DX = 0.0 ! ! A32 A(13,14,18) 125.1607 -DE/DX = 0.0 ! ! A33 A(15,14,18) 125.4473 -DE/DX = 0.0 ! ! A34 A(14,15,16) 108.9121 -DE/DX = 0.0 ! ! A35 A(14,15,19) 125.4473 -DE/DX = 0.0 ! ! A36 A(16,15,19) 125.1607 -DE/DX = 0.0 ! ! A37 A(8,16,15) 97.8835 -DE/DX = 0.0 ! ! A38 A(8,16,20) 102.4735 -DE/DX = 0.0 ! ! A39 A(8,16,21) 91.4533 -DE/DX = 0.0 ! ! A40 A(15,16,20) 124.6291 -DE/DX = 0.0 ! ! A41 A(15,16,21) 106.4323 -DE/DX = 0.0 ! ! A42 A(20,16,21) 123.6749 -DE/DX = 0.0 ! ! A43 A(13,21,16) 99.9269 -DE/DX = 0.0 ! ! A44 A(13,21,22) 116.3848 -DE/DX = 0.0 ! ! A45 A(13,21,23) 108.0316 -DE/DX = 0.0 ! ! A46 A(16,21,22) 116.3848 -DE/DX = 0.0 ! ! A47 A(16,21,23) 108.0316 -DE/DX = 0.0 ! ! A48 A(22,21,23) 107.5403 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 178.0719 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) -178.0717 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 0.0002 -DE/DX = 0.0 ! ! D5 D(2,1,10,8) 175.4992 -DE/DX = 0.0 ! ! D6 D(2,1,10,12) -5.454 -DE/DX = 0.0 ! ! D7 D(3,1,10,8) -6.3038 -DE/DX = 0.0 ! ! D8 D(3,1,10,12) 172.7429 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 6.3039 -DE/DX = 0.0 ! ! D10 D(1,3,5,11) -172.7431 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -175.4989 -DE/DX = 0.0 ! ! D12 D(4,3,5,11) 5.4541 -DE/DX = 0.0 ! ! D13 D(3,5,6,7) -159.2483 -DE/DX = 0.0 ! ! D14 D(3,5,6,8) -6.2165 -DE/DX = 0.0 ! ! D15 D(3,5,6,13) 103.0807 -DE/DX = 0.0 ! ! D16 D(11,5,6,7) 19.7741 -DE/DX = 0.0 ! ! D17 D(11,5,6,8) 172.8059 -DE/DX = 0.0 ! ! D18 D(11,5,6,13) -77.8969 -DE/DX = 0.0 ! ! D19 D(5,6,8,9) -151.2629 -DE/DX = 0.0 ! ! D20 D(5,6,8,10) 0.0007 -DE/DX = 0.0 ! ! D21 D(5,6,8,16) 107.8297 -DE/DX = 0.0 ! ! D22 D(7,6,8,9) -0.0012 -DE/DX = 0.0 ! ! D23 D(7,6,8,10) 151.2624 -DE/DX = 0.0 ! ! D24 D(7,6,8,16) -100.9086 -DE/DX = 0.0 ! ! D25 D(13,6,8,9) 100.907 -DE/DX = 0.0 ! ! D26 D(13,6,8,10) -107.8294 -DE/DX = 0.0 ! ! D27 D(13,6,8,16) -0.0004 -DE/DX = 0.0 ! ! D28 D(5,6,13,14) 167.3296 -DE/DX = 0.0 ! ! D29 D(5,6,13,17) 39.1459 -DE/DX = 0.0 ! ! D30 D(5,6,13,21) -85.8613 -DE/DX = 0.0 ! ! D31 D(7,6,13,14) 52.9347 -DE/DX = 0.0 ! ! D32 D(7,6,13,17) -75.2491 -DE/DX = 0.0 ! ! D33 D(7,6,13,21) 159.7437 -DE/DX = 0.0 ! ! D34 D(8,6,13,14) -68.7362 -DE/DX = 0.0 ! ! D35 D(8,6,13,17) 163.0801 -DE/DX = 0.0 ! ! D36 D(8,6,13,21) 38.0728 -DE/DX = 0.0 ! ! D37 D(6,8,10,1) 6.2155 -DE/DX = 0.0 ! ! D38 D(6,8,10,12) -172.8067 -DE/DX = 0.0 ! ! D39 D(9,8,10,1) 159.2491 -DE/DX = 0.0 ! ! D40 D(9,8,10,12) -19.7731 -DE/DX = 0.0 ! ! D41 D(16,8,10,1) -103.0812 -DE/DX = 0.0 ! ! D42 D(16,8,10,12) 77.8967 -DE/DX = 0.0 ! ! D43 D(6,8,16,15) 68.7372 -DE/DX = 0.0 ! ! D44 D(6,8,16,20) -163.0793 -DE/DX = 0.0 ! ! D45 D(6,8,16,21) -38.0721 -DE/DX = 0.0 ! ! D46 D(9,8,16,15) -52.9336 -DE/DX = 0.0 ! ! D47 D(9,8,16,20) 75.25 -DE/DX = 0.0 ! ! D48 D(9,8,16,21) -159.7428 -DE/DX = 0.0 ! ! D49 D(10,8,16,15) -167.3285 -DE/DX = 0.0 ! ! D50 D(10,8,16,20) -39.145 -DE/DX = 0.0 ! ! D51 D(10,8,16,21) 85.8623 -DE/DX = 0.0 ! ! D52 D(6,13,14,15) 74.7518 -DE/DX = 0.0 ! ! D53 D(6,13,14,18) -97.6431 -DE/DX = 0.0 ! ! D54 D(17,13,14,15) -174.1085 -DE/DX = 0.0 ! ! D55 D(17,13,14,18) 13.4965 -DE/DX = 0.0 ! ! D56 D(21,13,14,15) -19.1203 -DE/DX = 0.0 ! ! D57 D(21,13,14,18) 168.4848 -DE/DX = 0.0 ! ! D58 D(6,13,21,16) -69.8612 -DE/DX = 0.0 ! ! D59 D(6,13,21,22) 56.3265 -DE/DX = 0.0 ! ! D60 D(6,13,21,23) 177.343 -DE/DX = 0.0 ! ! D61 D(14,13,21,16) 28.7966 -DE/DX = 0.0 ! ! D62 D(14,13,21,22) 154.9843 -DE/DX = 0.0 ! ! D63 D(14,13,21,23) -83.9992 -DE/DX = 0.0 ! ! D64 D(17,13,21,16) -175.9153 -DE/DX = 0.0 ! ! D65 D(17,13,21,22) -49.7275 -DE/DX = 0.0 ! ! D66 D(17,13,21,23) 71.2889 -DE/DX = 0.0 ! ! D67 D(13,14,15,16) 0.0003 -DE/DX = 0.0 ! ! D68 D(13,14,15,19) -172.3678 -DE/DX = 0.0 ! ! D69 D(18,14,15,16) 172.3681 -DE/DX = 0.0 ! ! D70 D(18,14,15,19) 0.0 -DE/DX = 0.0 ! ! D71 D(14,15,16,8) -74.7525 -DE/DX = 0.0 ! ! D72 D(14,15,16,20) 174.1094 -DE/DX = 0.0 ! ! D73 D(14,15,16,21) 19.1198 -DE/DX = 0.0 ! ! D74 D(19,15,16,8) 97.6428 -DE/DX = 0.0 ! ! D75 D(19,15,16,20) -13.4954 -DE/DX = 0.0 ! ! D76 D(19,15,16,21) -168.4849 -DE/DX = 0.0 ! ! D77 D(8,16,21,13) 69.8611 -DE/DX = 0.0 ! ! D78 D(8,16,21,22) -56.3266 -DE/DX = 0.0 ! ! D79 D(8,16,21,23) -177.3431 -DE/DX = 0.0 ! ! D80 D(15,16,21,13) -28.7964 -DE/DX = 0.0 ! ! D81 D(15,16,21,22) -154.9842 -DE/DX = 0.0 ! ! D82 D(15,16,21,23) 83.9994 -DE/DX = 0.0 ! ! D83 D(20,16,21,13) 175.9141 -DE/DX = 0.0 ! ! D84 D(20,16,21,22) 49.7264 -DE/DX = 0.0 ! ! 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EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 15 minutes 5.0 seconds. File lengths (MBytes): RWF= 132 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 12:07:48 2016.