Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10068. 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 15-Dec-2015 ****************************************** %chk=H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_opt+f rq_AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.30703 -1.35765 -0.29615 C 0.85267 -0.6992 -1.43678 C 0.8524 0.69836 -1.43714 C 1.30636 1.35764 -0.2969 H 1.1568 -2.44469 -0.19111 H 0.35938 -1.25551 -2.24834 H 0.35857 1.25404 -2.24883 H 1.15497 2.44456 -0.19223 C 2.40217 0.76221 0.51992 H 3.37808 1.13039 0.09495 H 2.35046 1.14605 1.57355 C 2.40262 -0.76106 0.52018 H 2.35116 -1.14479 1.5738 H 3.37878 -1.12862 0.09524 C -1.47002 1.13948 0.24197 C -0.27838 0.70442 1.02129 C -0.27829 -0.70415 1.0217 C -1.4699 -1.1396 0.24231 O -2.16219 -0.00023 -0.2129 H 0.14314 1.34743 1.79797 H 0.14132 -1.34656 1.79997 O -1.95267 2.21911 -0.05964 O -1.95172 -2.21951 -0.05962 Add virtual bond connecting atoms C16 and C4 Dist= 4.09D+00. Add virtual bond connecting atoms C17 and C1 Dist= 4.09D+00. Add virtual bond connecting atoms H20 and H11 Dist= 4.21D+00. Add virtual bond connecting atoms H21 and H13 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1024 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4909 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1626 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3976 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1007 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3932 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1007 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4908 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.1623 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1263 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1226 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5233 calculate D2E/DX2 analytically ! ! R15 R(11,20) 2.2278 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1225 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1263 calculate D2E/DX2 analytically ! ! R18 R(13,21) 2.2305 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4888 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4089 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.2205 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4086 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.489 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.4088 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.974 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 119.9222 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 96.7202 calculate D2E/DX2 analytically ! ! A4 A(5,1,12) 116.2676 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 98.0487 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 94.8247 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.2225 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.7273 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 120.341 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.2258 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 120.3403 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 120.721 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 119.9704 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 119.9301 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 96.7292 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 116.2766 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 98.0089 calculate D2E/DX2 analytically ! ! A18 A(9,4,16) 94.8208 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 107.4341 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 110.1102 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 113.56 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.3965 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.0688 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.9854 calculate D2E/DX2 analytically ! ! A25 A(9,11,20) 99.8518 calculate D2E/DX2 analytically ! ! A26 A(1,12,9) 113.569 calculate D2E/DX2 analytically ! ! A27 A(1,12,13) 110.0884 calculate D2E/DX2 analytically ! ! A28 A(1,12,14) 107.4415 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.9988 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.0581 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 106.3986 calculate D2E/DX2 analytically ! ! A32 A(12,13,21) 99.8765 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.0159 calculate D2E/DX2 analytically ! ! A34 A(16,15,22) 134.7797 calculate D2E/DX2 analytically ! ! A35 A(19,15,22) 116.2012 calculate D2E/DX2 analytically ! ! A36 A(4,16,15) 100.3237 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 107.591 calculate D2E/DX2 analytically ! ! A38 A(4,16,20) 88.443 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 107.0033 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 120.5824 calculate D2E/DX2 analytically ! ! A41 A(17,16,20) 126.0244 calculate D2E/DX2 analytically ! ! A42 A(1,17,16) 107.5806 calculate D2E/DX2 analytically ! ! A43 A(1,17,18) 100.3292 calculate D2E/DX2 analytically ! ! A44 A(1,17,21) 88.5605 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 106.9921 calculate D2E/DX2 analytically ! ! A46 A(16,17,21) 126.0173 calculate D2E/DX2 analytically ! ! A47 A(18,17,21) 120.5382 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 109.0196 calculate D2E/DX2 analytically ! ! A49 A(17,18,23) 134.766 calculate D2E/DX2 analytically ! ! A50 A(19,18,23) 116.2116 calculate D2E/DX2 analytically ! ! A51 A(15,19,18) 107.9689 calculate D2E/DX2 analytically ! ! A52 A(11,20,16) 104.9144 calculate D2E/DX2 analytically ! ! A53 A(13,21,17) 104.7732 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 169.2255 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -1.1586 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -33.6415 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,6) 155.9744 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 65.8867 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,6) -104.4974 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) 32.1871 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 156.0246 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -88.5082 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,9) -169.8609 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,13) -46.0233 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,14) 69.4439 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) -68.4204 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) 55.4172 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) 170.8844 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) -57.5329 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) 54.143 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,21) 174.9446 calculate D2E/DX2 analytically ! ! D19 D(5,1,17,16) -179.183 calculate D2E/DX2 analytically ! ! D20 D(5,1,17,18) -67.5071 calculate D2E/DX2 analytically ! ! D21 D(5,1,17,21) 53.2945 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,16) 63.3982 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) 175.0741 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,21) -64.1243 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0051 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) -170.4014 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,4) 170.4175 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,7) 0.0212 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) -169.1802 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,9) 33.6468 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,16) -65.8838 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) 1.1781 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,9) -155.995 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,16) 104.4745 calculate D2E/DX2 analytically ! ! D35 D(3,4,9,10) 88.5263 calculate D2E/DX2 analytically ! ! D36 D(3,4,9,11) -156.0019 calculate D2E/DX2 analytically ! ! D37 D(3,4,9,12) -32.1717 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -69.4615 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 46.0103 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 169.8406 calculate D2E/DX2 analytically ! ! D41 D(16,4,9,10) -170.8567 calculate D2E/DX2 analytically ! ! D42 D(16,4,9,11) -55.3849 calculate D2E/DX2 analytically ! ! D43 D(16,4,9,12) 68.4454 calculate D2E/DX2 analytically ! ! D44 D(3,4,16,15) -54.17 calculate D2E/DX2 analytically ! ! D45 D(3,4,16,17) 57.5193 calculate D2E/DX2 analytically ! ! D46 D(3,4,16,20) -174.9931 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,15) 67.4696 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,17) 179.1588 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,20) -53.3536 calculate D2E/DX2 analytically ! ! D50 D(9,4,16,15) -175.1098 calculate D2E/DX2 analytically ! ! D51 D(9,4,16,17) -63.4206 calculate D2E/DX2 analytically ! ! D52 D(9,4,16,20) 64.0671 calculate D2E/DX2 analytically ! ! D53 D(4,9,11,20) 33.8886 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,20) 150.0133 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,20) -91.9921 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,1) -0.0126 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -123.8988 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 119.7682 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,1) -119.7855 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.3282 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0048 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,1) 123.8855 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0007 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.3337 calculate D2E/DX2 analytically ! ! D65 D(9,11,20,16) 20.0274 calculate D2E/DX2 analytically ! ! D66 D(1,12,13,21) -33.9349 calculate D2E/DX2 analytically ! ! D67 D(9,12,13,21) 91.9513 calculate D2E/DX2 analytically ! ! D68 D(14,12,13,21) -150.0584 calculate D2E/DX2 analytically ! ! D69 D(12,13,21,17) -19.9444 calculate D2E/DX2 analytically ! ! D70 D(19,15,16,4) 112.0526 calculate D2E/DX2 analytically ! ! D71 D(19,15,16,17) -0.0915 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,20) -153.6133 calculate D2E/DX2 analytically ! ! D73 D(22,15,16,4) -68.6457 calculate D2E/DX2 analytically ! ! D74 D(22,15,16,17) 179.2101 calculate D2E/DX2 analytically ! ! D75 D(22,15,16,20) 25.6884 calculate D2E/DX2 analytically ! ! D76 D(16,15,19,18) 0.1377 calculate D2E/DX2 analytically ! ! D77 D(22,15,19,18) -179.3098 calculate D2E/DX2 analytically ! ! D78 D(4,16,17,1) 0.0076 calculate D2E/DX2 analytically ! ! D79 D(4,16,17,18) -107.0598 calculate D2E/DX2 analytically ! ! D80 D(4,16,17,21) 101.4141 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,1) 107.0779 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) 0.0105 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) -151.5156 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,1) -101.2552 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,18) 151.6774 calculate D2E/DX2 analytically ! ! D86 D(20,16,17,21) 0.1513 calculate D2E/DX2 analytically ! ! D87 D(4,16,20,11) -38.7581 calculate D2E/DX2 analytically ! ! D88 D(15,16,20,11) -139.8381 calculate D2E/DX2 analytically ! ! D89 D(17,16,20,11) 71.9773 calculate D2E/DX2 analytically ! ! D90 D(1,17,18,19) -112.0576 calculate D2E/DX2 analytically ! ! D91 D(1,17,18,23) 68.5877 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,19) 0.0738 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,23) -179.2809 calculate D2E/DX2 analytically ! ! D94 D(21,17,18,19) 153.476 calculate D2E/DX2 analytically ! ! D95 D(21,17,18,23) -25.8787 calculate D2E/DX2 analytically ! ! D96 D(1,17,21,13) 38.7093 calculate D2E/DX2 analytically ! ! D97 D(16,17,21,13) -72.1014 calculate D2E/DX2 analytically ! ! D98 D(18,17,21,13) 139.8618 calculate D2E/DX2 analytically ! ! D99 D(17,18,19,15) -0.1311 calculate D2E/DX2 analytically ! ! D100 D(23,18,19,15) 179.3582 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307026 -1.357654 -0.296152 2 6 0 0.852673 -0.699202 -1.436775 3 6 0 0.852396 0.698364 -1.437143 4 6 0 1.306356 1.357642 -0.296903 5 1 0 1.156803 -2.444694 -0.191112 6 1 0 0.359375 -1.255506 -2.248335 7 1 0 0.358565 1.254042 -2.248834 8 1 0 1.154974 2.444561 -0.192231 9 6 0 2.402174 0.762213 0.519916 10 1 0 3.378080 1.130391 0.094953 11 1 0 2.350461 1.146054 1.573549 12 6 0 2.402624 -0.761063 0.520183 13 1 0 2.351159 -1.144787 1.573795 14 1 0 3.378784 -1.128619 0.095236 15 6 0 -1.470018 1.139482 0.241967 16 6 0 -0.278383 0.704419 1.021289 17 6 0 -0.278288 -0.704152 1.021704 18 6 0 -1.469897 -1.139596 0.242305 19 8 0 -2.162187 -0.000226 -0.212901 20 1 0 0.143137 1.347428 1.797972 21 1 0 0.141318 -1.346560 1.799972 22 8 0 -1.952669 2.219108 -0.059641 23 8 0 -1.951723 -2.219509 -0.059623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393204 0.000000 3 C 2.394944 1.397566 0.000000 4 C 2.715296 2.394941 1.393153 0.000000 5 H 1.102387 2.165852 3.394712 3.806746 0.000000 6 H 2.172440 1.100657 2.172259 3.396086 2.506437 7 H 3.396101 2.172267 1.100677 2.172343 4.307209 8 H 3.806673 3.394631 2.165771 1.102391 4.889255 9 C 2.521736 2.892287 2.497192 1.490821 3.512942 10 H 3.260766 3.474375 2.985472 2.120668 4.218665 11 H 3.294403 3.835413 3.392476 2.152560 4.175203 12 C 1.490858 2.497170 2.892103 2.521576 2.211928 13 H 2.152261 3.392276 3.835263 3.294431 2.496225 14 H 2.120807 2.985413 3.474002 3.260403 2.598316 15 C 3.773226 3.404971 2.899587 2.836587 4.464758 16 C 2.915702 3.048199 2.706028 2.162343 3.666959 17 C 2.162644 2.706144 3.048184 2.915616 2.561229 18 C 2.837038 2.899584 3.404657 3.772867 2.964909 19 O 3.726256 3.328035 3.327838 3.725809 4.122086 20 H 3.613511 3.893035 3.374952 2.396181 4.400473 21 H 2.398486 3.376630 3.894388 3.614818 2.490286 22 O 4.845077 4.275860 3.475423 3.379299 5.606884 23 O 3.379081 3.474553 4.274883 4.844315 3.119444 6 7 8 9 10 6 H 0.000000 7 H 2.509548 0.000000 8 H 4.307092 2.506236 0.000000 9 C 3.988412 3.476235 2.212003 0.000000 10 H 4.505117 3.824408 2.598407 1.126295 0.000000 11 H 4.933428 4.311603 2.496655 1.122564 1.800692 12 C 3.476209 3.988268 3.512861 1.523276 2.170238 13 H 4.311397 4.933285 4.175299 2.179429 2.901375 14 H 3.824298 4.504826 4.218481 2.170107 2.259010 15 C 3.909508 3.092075 2.963502 3.900443 4.850335 16 C 3.865033 3.376610 2.560320 2.727655 3.795955 17 C 3.376945 3.864780 3.666370 3.096271 4.194454 18 C 3.092403 3.908779 4.463737 4.322832 5.355132 19 O 3.475197 3.474536 4.120797 4.685267 5.662829 20 H 4.816080 4.053612 2.487654 2.660668 3.662272 21 H 4.055198 4.816966 4.401019 3.346182 4.418032 22 O 4.712629 3.326518 3.118630 4.628508 5.442985 23 O 3.325799 4.711224 5.605595 5.308762 6.297025 11 12 13 14 15 11 H 0.000000 12 C 2.179311 0.000000 13 H 2.290841 1.122493 0.000000 14 H 2.901206 1.126306 1.800670 0.000000 15 C 4.045888 4.322827 4.646832 5.355062 0.000000 16 C 2.722288 3.096214 3.261797 4.194338 1.488831 17 C 3.261613 2.728012 2.722674 3.796405 2.329634 18 C 4.646670 3.900887 4.046401 4.850923 2.279078 19 O 4.986918 4.685487 4.987243 5.663089 1.408878 20 H 2.227823 3.344213 3.337177 4.415827 2.250925 21 H 3.338369 2.663489 2.230530 3.665353 3.347266 22 O 4.726064 5.309067 5.701477 6.297274 1.220456 23 O 5.701145 4.628561 4.726296 5.443191 3.406731 16 17 18 19 20 16 C 0.000000 17 C 1.408571 0.000000 18 C 2.329574 1.488961 0.000000 19 O 2.359760 2.359838 1.408773 0.000000 20 H 1.092875 2.233645 3.347726 3.342798 0.000000 21 H 2.233609 1.092913 2.250594 3.342216 2.693989 22 O 2.503183 3.538122 3.406631 2.234464 2.933079 23 O 3.538049 2.503190 1.220463 2.234504 4.534549 21 22 23 21 H 0.000000 22 O 4.533975 0.000000 23 O 2.932738 4.438617 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307026 1.357654 0.296152 2 6 0 0.852673 0.699202 1.436775 3 6 0 0.852396 -0.698364 1.437143 4 6 0 1.306356 -1.357642 0.296903 5 1 0 1.156803 2.444694 0.191112 6 1 0 0.359375 1.255506 2.248335 7 1 0 0.358565 -1.254042 2.248834 8 1 0 1.154974 -2.444561 0.192231 9 6 0 2.402174 -0.762213 -0.519916 10 1 0 3.378080 -1.130391 -0.094953 11 1 0 2.350461 -1.146054 -1.573549 12 6 0 2.402624 0.761063 -0.520183 13 1 0 2.351159 1.144787 -1.573795 14 1 0 3.378784 1.128619 -0.095236 15 6 0 -1.470018 -1.139482 -0.241967 16 6 0 -0.278383 -0.704419 -1.021289 17 6 0 -0.278288 0.704152 -1.021704 18 6 0 -1.469897 1.139596 -0.242305 19 8 0 -2.162187 0.000226 0.212901 20 1 0 0.143137 -1.347428 -1.797972 21 1 0 0.141318 1.346560 -1.799972 22 8 0 -1.952669 -2.219108 0.059641 23 8 0 -1.951723 2.219509 0.059623 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580804 0.8558374 0.6495840 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4521204560 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514977447010E-01 A.U. after 16 cycles NFock= 15 Conv=0.66D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=9.80D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.93D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.84D-05 Max=4.24D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.45D-06 Max=8.70D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=2.17D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.11D-07 Max=4.15D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 46 RMS=7.93D-08 Max=1.32D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=2.11D-08 Max=2.67D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.83D-09 Max=3.58D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55263 -1.45880 -1.44123 -1.36653 -1.22986 Alpha occ. eigenvalues -- -1.19301 -1.18292 -0.97003 -0.89297 -0.87034 Alpha occ. eigenvalues -- -0.83215 -0.81050 -0.68074 -0.66066 -0.64864 Alpha occ. eigenvalues -- -0.64363 -0.62922 -0.60009 -0.58565 -0.57158 Alpha occ. eigenvalues -- -0.55240 -0.54612 -0.54044 -0.52982 -0.52509 Alpha occ. eigenvalues -- -0.48008 -0.47282 -0.45837 -0.45296 -0.44564 Alpha occ. eigenvalues -- -0.42901 -0.42333 -0.36829 -0.34506 Alpha virt. eigenvalues -- -0.03576 -0.02012 0.02879 0.05610 0.06838 Alpha virt. eigenvalues -- 0.06923 0.09409 0.10671 0.11407 0.11628 Alpha virt. eigenvalues -- 0.11748 0.12809 0.13410 0.13829 0.14160 Alpha virt. eigenvalues -- 0.14318 0.14626 0.15070 0.15200 0.15543 Alpha virt. eigenvalues -- 0.15826 0.16192 0.17499 0.18341 0.19150 Alpha virt. eigenvalues -- 0.19776 0.22915 0.23254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083102 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150356 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150361 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083186 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861266 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847387 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847401 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861277 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140031 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900685 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909863 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140044 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909859 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900693 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678638 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.207317 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.207174 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678721 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258692 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826850 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826888 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265086 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265123 Mulliken charges: 1 1 C -0.083102 2 C -0.150356 3 C -0.150361 4 C -0.083186 5 H 0.138734 6 H 0.152613 7 H 0.152599 8 H 0.138723 9 C -0.140031 10 H 0.099315 11 H 0.090137 12 C -0.140044 13 H 0.090141 14 H 0.099307 15 C 0.321362 16 C -0.207317 17 C -0.207174 18 C 0.321279 19 O -0.258692 20 H 0.173150 21 H 0.173112 22 O -0.265086 23 O -0.265123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055632 2 C 0.002257 3 C 0.002238 4 C 0.055537 9 C 0.049421 12 C 0.049404 15 C 0.321362 16 C -0.034167 17 C -0.034062 18 C 0.321279 19 O -0.258692 22 O -0.265086 23 O -0.265123 APT charges: 1 1 C -0.083102 2 C -0.150356 3 C -0.150361 4 C -0.083186 5 H 0.138734 6 H 0.152613 7 H 0.152599 8 H 0.138723 9 C -0.140031 10 H 0.099315 11 H 0.090137 12 C -0.140044 13 H 0.090141 14 H 0.099307 15 C 0.321362 16 C -0.207317 17 C -0.207174 18 C 0.321279 19 O -0.258692 20 H 0.173150 21 H 0.173112 22 O -0.265086 23 O -0.265123 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055632 2 C 0.002257 3 C 0.002238 4 C 0.055537 9 C 0.049421 12 C 0.049404 15 C 0.321362 16 C -0.034167 17 C -0.034062 18 C 0.321279 19 O -0.258692 22 O -0.265086 23 O -0.265123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8691 Y= -0.0014 Z= -1.9239 Tot= 6.1764 N-N= 4.684521204560D+02 E-N=-8.391126305370D+02 KE=-4.711339269148D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.452 0.019 116.057 0.890 0.001 72.119 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 -0.000088137 0.000330490 0.000021630 2 6 0.000160160 0.000285931 0.000137407 3 6 0.000106771 -0.000306766 0.000102258 4 6 -0.000085373 -0.000271745 0.000027259 5 1 0.000028124 0.000045971 0.000002689 6 1 -0.000032163 0.000049798 0.000056549 7 1 -0.000015252 -0.000058012 0.000050383 8 1 0.000069222 -0.000029852 -0.000017234 9 6 -0.000031554 -0.000070084 -0.000157824 10 1 -0.000083854 -0.000059669 0.000019414 11 1 -0.000062520 -0.000106373 -0.000101948 12 6 -0.000050174 0.000045109 -0.000185911 13 1 -0.000056676 0.000118554 -0.000048187 14 1 -0.000097838 0.000045280 0.000015125 15 6 -0.000141312 0.000044066 0.000136536 16 6 0.000380344 -0.000098743 0.000165346 17 6 0.000246512 0.000071992 0.000186939 18 6 -0.000028411 -0.000090729 0.000102153 19 8 0.000055763 0.000030829 -0.000399476 20 1 -0.000125967 0.000178749 0.000057494 21 1 0.000004855 -0.000170346 -0.000046201 22 8 -0.000059350 0.000250524 -0.000074100 23 8 -0.000093169 -0.000234973 -0.000050300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399476 RMS 0.000138737 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000438179 RMS 0.000082162 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 --- -0.06219 0.00092 0.00265 0.00659 0.00728 Eigenvalues --- 0.00814 0.00982 0.01139 0.01259 0.01489 Eigenvalues --- 0.01604 0.01774 0.02115 0.02235 0.02265 Eigenvalues --- 0.02536 0.02645 0.03222 0.03340 0.03473 Eigenvalues --- 0.03494 0.03683 0.03717 0.03774 0.04419 Eigenvalues --- 0.04546 0.04895 0.05734 0.05812 0.06192 Eigenvalues --- 0.06450 0.08522 0.10432 0.11018 0.11160 Eigenvalues --- 0.11946 0.13643 0.15130 0.16524 0.23235 Eigenvalues --- 0.28625 0.29048 0.29105 0.29614 0.32782 Eigenvalues --- 0.32818 0.34165 0.34397 0.35232 0.35542 Eigenvalues --- 0.35647 0.36183 0.36822 0.37170 0.38977 Eigenvalues --- 0.39827 0.41049 0.49370 0.53163 0.59896 Eigenvalues --- 0.66789 1.17542 1.18399 Eigenvectors required to have negative eigenvalues: R4 R11 R22 R5 R1 1 0.54694 0.54639 -0.13870 0.12452 -0.12325 R7 D83 D85 D30 D3 1 -0.12320 -0.12165 0.12162 -0.11790 0.11788 RFO step: Lambda0=1.948752710D-07 Lambda=-1.43186323D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00294758 RMS(Int)= 0.00000921 Iteration 2 RMS(Cart)= 0.00000947 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63277 -0.00024 0.00000 -0.00029 -0.00029 2.63248 R2 2.08321 -0.00005 0.00000 -0.00004 -0.00004 2.08317 R3 2.81731 -0.00028 0.00000 -0.00062 -0.00062 2.81669 R4 4.08681 -0.00015 0.00000 -0.00048 -0.00048 4.08633 R5 2.64102 -0.00044 0.00000 -0.00061 -0.00061 2.64041 R6 2.07994 -0.00005 0.00000 -0.00005 -0.00005 2.07989 R7 2.63268 -0.00020 0.00000 -0.00019 -0.00019 2.63248 R8 2.07998 -0.00006 0.00000 -0.00009 -0.00009 2.07989 R9 2.08322 -0.00004 0.00000 -0.00005 -0.00005 2.08317 R10 2.81724 -0.00027 0.00000 -0.00055 -0.00055 2.81669 R11 4.08624 -0.00010 0.00000 0.00009 0.00009 4.08633 R12 2.12839 -0.00010 0.00000 -0.00034 -0.00034 2.12805 R13 2.12134 -0.00007 0.00000 -0.00025 -0.00026 2.12108 R14 2.87857 -0.00030 0.00000 -0.00059 -0.00059 2.87798 R15 4.20998 0.00002 0.00000 0.00774 0.00774 4.21772 R16 2.12120 -0.00005 0.00000 -0.00012 -0.00012 2.12108 R17 2.12841 -0.00011 0.00000 -0.00036 -0.00036 2.12805 R18 4.21509 -0.00003 0.00000 0.00269 0.00269 4.21778 R19 2.81348 0.00023 0.00000 0.00075 0.00075 2.81423 R20 2.66239 0.00018 0.00000 0.00015 0.00015 2.66255 R21 2.30633 0.00026 0.00000 0.00021 0.00021 2.30654 R22 2.66181 0.00003 0.00000 -0.00016 -0.00015 2.66166 R23 2.06523 0.00004 0.00000 0.00010 0.00010 2.06534 R24 2.81373 0.00020 0.00000 0.00050 0.00050 2.81423 R25 2.06531 0.00002 0.00000 0.00003 0.00003 2.06534 R26 2.66220 0.00022 0.00000 0.00035 0.00035 2.66255 R27 2.30634 0.00026 0.00000 0.00020 0.00020 2.30654 A1 2.09394 0.00001 0.00000 -0.00002 -0.00002 2.09392 A2 2.09304 -0.00003 0.00000 -0.00001 -0.00001 2.09303 A3 1.68809 0.00001 0.00000 0.00052 0.00052 1.68860 A4 2.02925 0.00001 0.00000 -0.00018 -0.00018 2.02907 A5 1.71127 -0.00005 0.00000 -0.00018 -0.00018 1.71109 A6 1.65500 0.00005 0.00000 0.00020 0.00020 1.65520 A7 2.06337 0.00004 0.00000 -0.00011 -0.00011 2.06326 A8 2.10709 0.00000 0.00000 0.00007 0.00007 2.10716 A9 2.10035 -0.00004 0.00000 -0.00022 -0.00022 2.10013 A10 2.06343 0.00002 0.00000 -0.00016 -0.00016 2.06326 A11 2.10033 -0.00004 0.00000 -0.00021 -0.00021 2.10013 A12 2.10698 0.00001 0.00000 0.00018 0.00018 2.10716 A13 2.09388 0.00002 0.00000 0.00004 0.00004 2.09392 A14 2.09317 -0.00005 0.00000 -0.00015 -0.00015 2.09303 A15 1.68824 0.00001 0.00000 0.00036 0.00037 1.68861 A16 2.02941 0.00001 0.00000 -0.00034 -0.00034 2.02907 A17 1.71058 -0.00002 0.00000 0.00052 0.00051 1.71109 A18 1.65493 0.00004 0.00000 0.00026 0.00026 1.65520 A19 1.87508 0.00001 0.00000 0.00038 0.00038 1.87546 A20 1.92179 0.00000 0.00000 -0.00048 -0.00049 1.92130 A21 1.98200 0.00001 0.00000 0.00000 0.00000 1.98200 A22 1.85697 0.00003 0.00000 0.00074 0.00074 1.85771 A23 1.90361 -0.00004 0.00000 0.00016 0.00016 1.90377 A24 1.91961 0.00000 0.00000 -0.00071 -0.00071 1.91890 A25 1.74274 0.00007 0.00000 0.00155 0.00155 1.74429 A26 1.98215 0.00000 0.00000 -0.00016 -0.00016 1.98199 A27 1.92141 0.00001 0.00000 -0.00010 -0.00010 1.92130 A28 1.87521 0.00001 0.00000 0.00025 0.00025 1.87546 A29 1.91984 0.00000 0.00000 -0.00094 -0.00094 1.91890 A30 1.90342 -0.00003 0.00000 0.00035 0.00035 1.90377 A31 1.85701 0.00001 0.00000 0.00070 0.00070 1.85771 A32 1.74317 0.00003 0.00000 0.00111 0.00111 1.74428 A33 1.90269 -0.00004 0.00000 0.00004 0.00004 1.90272 A34 2.35235 -0.00002 0.00000 -0.00032 -0.00032 2.35203 A35 2.02809 0.00006 0.00000 0.00030 0.00030 2.02839 A36 1.75098 -0.00007 0.00000 -0.00529 -0.00529 1.74569 A37 1.87782 -0.00007 0.00000 -0.00024 -0.00025 1.87757 A38 1.54362 0.00007 0.00000 0.00309 0.00309 1.54671 A39 1.86756 0.00004 0.00000 -0.00008 -0.00008 1.86747 A40 2.10456 -0.00005 0.00000 -0.00126 -0.00126 2.10330 A41 2.19954 0.00004 0.00000 0.00217 0.00217 2.20171 A42 1.87764 -0.00005 0.00000 -0.00006 -0.00006 1.87757 A43 1.75108 -0.00007 0.00000 -0.00538 -0.00538 1.74569 A44 1.54567 0.00004 0.00000 0.00105 0.00104 1.54672 A45 1.86736 0.00003 0.00000 0.00011 0.00011 1.86747 A46 2.19942 0.00003 0.00000 0.00229 0.00229 2.20171 A47 2.10379 -0.00004 0.00000 -0.00049 -0.00050 2.10329 A48 1.90275 -0.00004 0.00000 -0.00002 -0.00003 1.90272 A49 2.35211 0.00000 0.00000 -0.00008 -0.00008 2.35203 A50 2.02828 0.00004 0.00000 0.00011 0.00012 2.02839 A51 1.88441 0.00001 0.00000 -0.00007 -0.00008 1.88433 A52 1.83110 -0.00016 0.00000 -0.00558 -0.00558 1.82552 A53 1.82864 -0.00011 0.00000 -0.00313 -0.00313 1.82551 D1 2.95354 0.00001 0.00000 0.00003 0.00003 2.95357 D2 -0.02022 0.00002 0.00000 0.00176 0.00176 -0.01846 D3 -0.58715 -0.00001 0.00000 -0.00061 -0.00061 -0.58777 D4 2.72227 0.00000 0.00000 0.00112 0.00112 2.72339 D5 1.14994 0.00005 0.00000 -0.00007 -0.00007 1.14987 D6 -1.82382 0.00006 0.00000 0.00166 0.00166 -1.82216 D7 0.56177 0.00000 0.00000 0.00043 0.00043 0.56220 D8 2.72314 0.00000 0.00000 -0.00100 -0.00100 2.72214 D9 -1.54476 0.00003 0.00000 -0.00009 -0.00009 -1.54485 D10 -2.96463 -0.00002 0.00000 -0.00016 -0.00016 -2.96479 D11 -0.80326 -0.00002 0.00000 -0.00159 -0.00159 -0.80485 D12 1.21202 0.00001 0.00000 -0.00067 -0.00067 1.21135 D13 -1.19416 -0.00004 0.00000 -0.00029 -0.00029 -1.19445 D14 0.96721 -0.00004 0.00000 -0.00172 -0.00173 0.96549 D15 2.98249 -0.00001 0.00000 -0.00081 -0.00081 2.98169 D16 -1.00414 0.00001 0.00000 0.00011 0.00011 -1.00403 D17 0.94497 0.00001 0.00000 -0.00201 -0.00200 0.94297 D18 3.05336 -0.00003 0.00000 -0.00273 -0.00273 3.05063 D19 -3.12733 0.00001 0.00000 0.00005 0.00005 -3.12728 D20 -1.17822 0.00000 0.00000 -0.00207 -0.00207 -1.18029 D21 0.93016 -0.00004 0.00000 -0.00279 -0.00279 0.92738 D22 1.10651 -0.00001 0.00000 0.00023 0.00023 1.10673 D23 3.05562 -0.00002 0.00000 -0.00189 -0.00189 3.05373 D24 -1.11918 -0.00005 0.00000 -0.00261 -0.00261 -1.12179 D25 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D26 -2.97407 0.00000 0.00000 0.00133 0.00133 -2.97274 D27 2.97435 -0.00001 0.00000 -0.00161 -0.00161 2.97274 D28 0.00037 -0.00001 0.00000 -0.00037 -0.00037 0.00000 D29 -2.95275 -0.00003 0.00000 -0.00082 -0.00082 -2.95357 D30 0.58725 0.00000 0.00000 0.00052 0.00052 0.58777 D31 -1.14989 -0.00004 0.00000 0.00003 0.00002 -1.14986 D32 0.02056 -0.00003 0.00000 -0.00211 -0.00211 0.01846 D33 -2.72263 0.00000 0.00000 -0.00076 -0.00076 -2.72339 D34 1.82342 -0.00005 0.00000 -0.00126 -0.00126 1.82216 D35 1.54507 -0.00003 0.00000 -0.00022 -0.00022 1.54486 D36 -2.72275 0.00001 0.00000 0.00062 0.00062 -2.72213 D37 -0.56150 0.00001 0.00000 -0.00069 -0.00069 -0.56219 D38 -1.21233 0.00000 0.00000 0.00099 0.00099 -1.21134 D39 0.80303 0.00003 0.00000 0.00183 0.00183 0.80486 D40 2.96428 0.00004 0.00000 0.00052 0.00052 2.96480 D41 -2.98201 0.00000 0.00000 0.00034 0.00034 -2.98168 D42 -0.96665 0.00004 0.00000 0.00117 0.00117 -0.96548 D43 1.19460 0.00004 0.00000 -0.00014 -0.00013 1.19446 D44 -0.94544 -0.00002 0.00000 0.00247 0.00247 -0.94297 D45 1.00390 -0.00003 0.00000 0.00012 0.00012 1.00402 D46 -3.05421 0.00003 0.00000 0.00356 0.00356 -3.05064 D47 1.17757 0.00000 0.00000 0.00272 0.00271 1.18028 D48 3.12691 -0.00001 0.00000 0.00036 0.00036 3.12728 D49 -0.93120 0.00005 0.00000 0.00380 0.00381 -0.92739 D50 -3.05624 0.00002 0.00000 0.00251 0.00251 -3.05374 D51 -1.10690 0.00001 0.00000 0.00016 0.00016 -1.10674 D52 1.11818 0.00006 0.00000 0.00360 0.00360 1.12178 D53 0.59147 -0.00004 0.00000 -0.00150 -0.00150 0.58997 D54 2.61823 -0.00001 0.00000 -0.00088 -0.00088 2.61734 D55 -1.60556 -0.00005 0.00000 -0.00064 -0.00064 -1.60621 D56 -0.00022 0.00000 0.00000 0.00021 0.00021 -0.00001 D57 -2.16244 -0.00001 0.00000 0.00119 0.00119 -2.16125 D58 2.09035 -0.00001 0.00000 0.00068 0.00068 2.09103 D59 -2.09065 0.00001 0.00000 -0.00039 -0.00039 -2.09104 D60 2.03031 0.00000 0.00000 0.00059 0.00059 2.03090 D61 -0.00008 0.00000 0.00000 0.00008 0.00008 -0.00001 D62 2.16221 0.00000 0.00000 -0.00097 -0.00097 2.16124 D63 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 D64 -2.03041 -0.00001 0.00000 -0.00051 -0.00051 -2.03091 D65 0.34954 0.00002 0.00000 0.00183 0.00184 0.35138 D66 -0.59228 0.00006 0.00000 0.00230 0.00230 -0.58998 D67 1.60485 0.00006 0.00000 0.00135 0.00135 1.60620 D68 -2.61901 0.00003 0.00000 0.00166 0.00167 -2.61735 D69 -0.34810 -0.00005 0.00000 -0.00328 -0.00328 -0.35138 D70 1.95569 -0.00015 0.00000 -0.00649 -0.00648 1.94920 D71 -0.00160 -0.00006 0.00000 -0.00406 -0.00406 -0.00566 D72 -2.68106 -0.00012 0.00000 -0.00632 -0.00632 -2.68738 D73 -1.19809 -0.00003 0.00000 -0.00445 -0.00445 -1.20254 D74 3.12781 0.00007 0.00000 -0.00202 -0.00202 3.12579 D75 0.44835 0.00001 0.00000 -0.00428 -0.00428 0.44407 D76 0.00240 0.00009 0.00000 0.00679 0.00680 0.00920 D77 -3.12955 -0.00001 0.00000 0.00519 0.00519 -3.12436 D78 0.00013 0.00001 0.00000 -0.00013 -0.00013 0.00000 D79 -1.86855 0.00010 0.00000 0.00592 0.00592 -1.86262 D80 1.77001 0.00004 0.00000 0.00228 0.00228 1.77229 D81 1.86886 -0.00009 0.00000 -0.00623 -0.00624 1.86263 D82 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D83 -2.64445 -0.00005 0.00000 -0.00382 -0.00382 -2.64827 D84 -1.76724 -0.00005 0.00000 -0.00503 -0.00504 -1.77227 D85 2.64727 0.00003 0.00000 0.00102 0.00102 2.64829 D86 0.00264 -0.00002 0.00000 -0.00262 -0.00262 0.00002 D87 -0.67646 0.00004 0.00000 -0.00063 -0.00063 -0.67709 D88 -2.44063 0.00008 0.00000 0.00380 0.00380 -2.43684 D89 1.25624 0.00002 0.00000 0.00197 0.00198 1.25822 D90 -1.95577 0.00012 0.00000 0.00657 0.00657 -1.94921 D91 1.19708 0.00002 0.00000 0.00546 0.00546 1.20254 D92 0.00129 0.00005 0.00000 0.00437 0.00437 0.00566 D93 -3.12904 -0.00005 0.00000 0.00326 0.00326 -3.12578 D94 2.67866 0.00012 0.00000 0.00871 0.00870 2.68736 D95 -0.45167 0.00002 0.00000 0.00759 0.00759 -0.44408 D96 0.67561 -0.00002 0.00000 0.00148 0.00148 0.67709 D97 -1.25841 0.00000 0.00000 0.00018 0.00018 -1.25823 D98 2.44105 -0.00008 0.00000 -0.00420 -0.00421 2.43684 D99 -0.00229 -0.00009 0.00000 -0.00691 -0.00691 -0.00920 D100 3.13039 -0.00001 0.00000 -0.00603 -0.00603 3.12436 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.019010 0.001800 NO RMS Displacement 0.002950 0.001200 NO Predicted change in Energy=-7.069438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305455 -1.357140 -0.295166 2 6 0 0.849897 -0.698854 -1.435217 3 6 0 0.849656 0.698388 -1.435552 4 6 0 1.304985 1.357378 -0.295816 5 1 0 1.155378 -2.444159 -0.189914 6 1 0 0.354269 -1.254903 -2.245496 7 1 0 0.353838 1.253877 -2.246098 8 1 0 1.154535 2.444395 -0.191087 9 6 0 2.401964 0.761986 0.518938 10 1 0 3.377206 1.130135 0.092899 11 1 0 2.350912 1.145104 1.572721 12 6 0 2.402231 -0.760978 0.519300 13 1 0 2.351321 -1.143614 1.573267 14 1 0 3.377599 -1.128989 0.093429 15 6 0 -1.466320 1.139389 0.239696 16 6 0 -0.277933 0.704409 1.024765 17 6 0 -0.277692 -0.704080 1.025099 18 6 0 -1.465930 -1.139838 0.240238 19 8 0 -2.153252 -0.000452 -0.222960 20 1 0 0.140190 1.349364 1.801747 21 1 0 0.140638 -1.348525 1.802392 22 8 0 -1.948483 2.219189 -0.062524 23 8 0 -1.947724 -2.219946 -0.061469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393051 0.000000 3 C 2.394458 1.397242 0.000000 4 C 2.714518 2.394458 1.393051 0.000000 5 H 1.102366 2.165684 3.394213 3.805953 0.000000 6 H 2.172325 1.100631 2.171811 3.395456 2.506296 7 H 3.395457 2.171811 1.100631 2.172324 4.306487 8 H 3.805953 3.394213 2.165683 1.102366 4.888554 9 C 2.521070 2.891658 2.496745 1.490530 3.512237 10 H 3.260259 3.473850 2.985143 2.120575 4.218066 11 H 3.292903 3.834178 3.391612 2.151849 4.173607 12 C 1.490530 2.496745 2.891658 2.521070 2.211498 13 H 2.151853 3.391616 3.834183 3.292909 2.496098 14 H 2.120575 2.985138 3.473843 3.260254 2.597733 15 C 3.768483 3.398430 2.892176 2.830976 4.460905 16 C 2.915360 3.048387 2.706410 2.162391 3.666512 17 C 2.162392 2.706407 3.048382 2.915355 2.560824 18 C 2.830980 2.892173 3.398424 3.768476 2.959314 19 O 3.715975 3.313040 3.313037 3.715967 4.113372 20 H 3.616636 3.895744 3.377458 2.399288 4.403197 21 H 2.399296 3.377459 3.895747 3.616641 2.489859 22 O 4.840698 4.269683 3.468086 3.373751 5.603302 23 O 3.373755 3.468081 4.269674 4.840691 3.113843 6 7 8 9 10 6 H 0.000000 7 H 2.508781 0.000000 8 H 4.306487 2.506296 0.000000 9 C 3.987855 3.475946 2.211496 0.000000 10 H 4.504958 3.824523 2.597729 1.126117 0.000000 11 H 4.932079 4.310860 2.496096 1.122429 1.800938 12 C 3.475946 3.987854 3.512238 1.522964 2.169955 13 H 4.310864 4.932084 4.173614 2.178413 2.900666 14 H 3.824519 4.504949 4.218061 2.169955 2.259124 15 C 3.901712 3.083059 2.959307 3.896669 4.845759 16 C 3.864349 3.376329 2.560823 2.727825 3.796006 17 C 3.376325 3.864345 3.666508 3.096144 4.194237 18 C 3.083056 3.901704 4.460898 4.319168 5.350743 19 O 3.457160 3.457156 4.113363 4.677790 5.653668 20 H 4.817491 4.054604 2.489855 2.665753 3.666947 21 H 4.054602 4.817492 4.403203 3.348897 4.420577 22 O 4.705034 3.316701 3.113835 4.624708 5.438121 23 O 3.316693 4.705023 5.603294 5.305524 6.292993 11 12 13 14 15 11 H 0.000000 12 C 2.178413 0.000000 13 H 2.288718 1.122430 0.000000 14 H 2.900671 1.126117 1.800938 0.000000 15 C 4.043296 4.319173 4.643801 5.350745 0.000000 16 C 2.721267 3.096149 3.260218 4.194240 1.489228 17 C 3.260204 2.727830 2.721284 3.796012 2.329822 18 C 4.643787 3.896675 4.043314 4.845765 2.279227 19 O 4.982395 4.677796 4.982412 5.653672 1.408959 20 H 2.231920 3.348888 3.340097 4.420566 2.250548 21 H 3.340097 2.665772 2.231951 3.666970 3.348738 22 O 4.723609 5.305528 5.698470 6.292993 1.220568 23 O 5.698458 4.624715 4.723626 5.438129 3.406990 16 17 18 19 20 16 C 0.000000 17 C 1.408490 0.000000 18 C 2.329821 1.489229 0.000000 19 O 2.360184 2.360184 1.408958 0.000000 20 H 1.092930 2.234825 3.348740 3.343848 0.000000 21 H 2.234826 1.092929 2.250541 3.343843 2.697890 22 O 2.503495 3.538357 3.406990 2.234832 2.931664 23 O 3.538356 2.503495 1.220568 2.234832 4.535520 21 22 23 21 H 0.000000 22 O 4.535518 0.000000 23 O 2.931657 4.439135 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303462 1.357259 0.296933 2 6 0 0.846063 0.698626 1.436046 3 6 0 0.846059 -0.698617 1.436050 4 6 0 1.303452 -1.357259 0.296940 5 1 0 1.153382 2.444277 0.191681 6 1 0 0.348954 1.254399 2.245606 7 1 0 0.348948 -1.254382 2.245614 8 1 0 1.153366 -2.444277 0.191697 9 6 0 2.401724 -0.761489 -0.515792 10 1 0 3.376297 -1.129574 -0.088171 11 1 0 2.352542 -1.144366 -1.569753 12 6 0 2.401733 0.761475 -0.515794 13 1 0 2.352564 1.144352 -1.569756 14 1 0 3.376307 1.129550 -0.088166 15 6 0 -1.466968 -1.139612 -0.243268 16 6 0 -0.277313 -0.704246 -1.026196 17 6 0 -0.277310 0.704244 -1.026197 18 6 0 -1.466965 1.139614 -0.243269 19 8 0 -2.154886 0.000002 0.218482 20 1 0 0.142250 -1.348946 -1.802614 21 1 0 0.142241 1.348943 -1.802619 22 8 0 -1.949465 -2.219566 0.057871 23 8 0 -1.949459 2.219570 0.057868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578017 0.8581079 0.6509598 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6230875845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 0.000543 -0.000074 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515048023716E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000836 -0.000000691 -0.000000744 2 6 0.000000734 -0.000001166 -0.000000335 3 6 0.000000628 0.000001180 -0.000000384 4 6 0.000000698 0.000001039 -0.000001555 5 1 0.000000123 -0.000000092 -0.000000034 6 1 -0.000000306 0.000000050 0.000000018 7 1 -0.000000295 -0.000000063 0.000000028 8 1 0.000000054 0.000000133 -0.000000050 9 6 0.000000898 0.000000638 -0.000000128 10 1 0.000000100 0.000000167 -0.000000028 11 1 0.000000281 0.000000201 0.000000962 12 6 0.000000248 -0.000000987 -0.000000023 13 1 -0.000000072 -0.000000053 0.000000248 14 1 0.000000025 -0.000000170 -0.000000033 15 6 0.000000242 0.000003126 0.000001115 16 6 0.000000199 -0.000003394 0.000000876 17 6 -0.000001102 0.000003329 0.000000977 18 6 0.000000102 -0.000003326 0.000000717 19 8 -0.000002013 0.000000119 -0.000001473 20 1 -0.000001087 -0.000000352 -0.000000371 21 1 0.000000174 0.000000218 -0.000000122 22 8 -0.000000253 0.000000730 0.000000152 23 8 -0.000000214 -0.000000635 0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003394 RMS 0.000001011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002536 RMS 0.000000483 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 --- -0.06220 0.00092 0.00265 0.00659 0.00728 Eigenvalues --- 0.00814 0.00982 0.01139 0.01259 0.01489 Eigenvalues --- 0.01604 0.01775 0.02118 0.02236 0.02265 Eigenvalues --- 0.02536 0.02645 0.03222 0.03340 0.03474 Eigenvalues --- 0.03494 0.03683 0.03717 0.03774 0.04419 Eigenvalues --- 0.04546 0.04896 0.05734 0.05812 0.06192 Eigenvalues --- 0.06450 0.08522 0.10432 0.11018 0.11160 Eigenvalues --- 0.11946 0.13643 0.15130 0.16524 0.23235 Eigenvalues --- 0.28625 0.29048 0.29105 0.29614 0.32782 Eigenvalues --- 0.32818 0.34165 0.34397 0.35232 0.35542 Eigenvalues --- 0.35647 0.36183 0.36822 0.37170 0.38976 Eigenvalues --- 0.39827 0.41049 0.49370 0.53163 0.59895 Eigenvalues --- 0.66790 1.17542 1.18399 Eigenvectors required to have negative eigenvalues: R4 R11 R22 R5 R1 1 0.54688 0.54636 -0.13860 0.12458 -0.12321 R7 D83 D85 D30 D3 1 -0.12315 -0.12187 0.12173 -0.11786 0.11785 RFO step: Lambda0=1.112679254D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001397 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 2.63248 0.00000 0.00000 0.00000 0.00000 2.63249 R2 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R4 4.08633 0.00000 0.00000 -0.00001 -0.00001 4.08632 R5 2.64041 0.00000 0.00000 0.00000 0.00000 2.64040 R6 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R7 2.63248 0.00000 0.00000 0.00000 0.00000 2.63249 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R11 4.08633 0.00000 0.00000 -0.00001 -0.00001 4.08632 R12 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R13 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R14 2.87798 0.00000 0.00000 0.00000 0.00000 2.87799 R15 4.21772 0.00000 0.00000 0.00003 0.00003 4.21775 R16 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R17 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R18 4.21778 0.00000 0.00000 -0.00003 -0.00003 4.21775 R19 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R20 2.66255 0.00000 0.00000 0.00001 0.00001 2.66255 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R23 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R24 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R25 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R26 2.66255 0.00000 0.00000 0.00001 0.00001 2.66255 R27 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A2 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A3 1.68860 0.00000 0.00000 0.00001 0.00001 1.68861 A4 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A5 1.71109 0.00000 0.00000 0.00000 0.00000 1.71110 A6 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A7 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A8 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A9 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A10 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A11 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A12 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A13 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A14 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A15 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A16 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A17 1.71109 0.00000 0.00000 0.00000 0.00000 1.71110 A18 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A19 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A20 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A21 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A22 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A23 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A24 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A25 1.74429 0.00000 0.00000 -0.00001 -0.00001 1.74428 A26 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A27 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A28 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A29 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A30 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A31 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A32 1.74428 0.00000 0.00000 0.00000 0.00000 1.74428 A33 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A34 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A35 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A36 1.74569 0.00000 0.00000 0.00003 0.00003 1.74572 A37 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A38 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A39 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A40 2.10330 0.00000 0.00000 -0.00001 -0.00001 2.10329 A41 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A42 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A43 1.74569 0.00000 0.00000 0.00002 0.00002 1.74572 A44 1.54672 0.00000 0.00000 0.00000 0.00000 1.54671 A45 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A46 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A47 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A48 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A49 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A50 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A51 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A52 1.82552 0.00000 0.00000 0.00000 0.00000 1.82552 A53 1.82551 0.00000 0.00000 0.00001 0.00001 1.82552 D1 2.95357 0.00000 0.00000 0.00000 0.00000 2.95357 D2 -0.01846 0.00000 0.00000 0.00001 0.00001 -0.01845 D3 -0.58777 0.00000 0.00000 -0.00001 -0.00001 -0.58778 D4 2.72339 0.00000 0.00000 0.00000 0.00000 2.72339 D5 1.14987 0.00000 0.00000 0.00000 0.00000 1.14986 D6 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D7 0.56220 0.00000 0.00000 0.00000 0.00000 0.56220 D8 2.72214 0.00000 0.00000 0.00000 0.00000 2.72214 D9 -1.54485 0.00000 0.00000 0.00000 0.00000 -1.54484 D10 -2.96479 0.00000 0.00000 -0.00001 -0.00001 -2.96480 D11 -0.80485 0.00000 0.00000 -0.00001 -0.00001 -0.80486 D12 1.21135 0.00000 0.00000 -0.00001 -0.00001 1.21134 D13 -1.19445 0.00000 0.00000 0.00000 0.00000 -1.19446 D14 0.96549 0.00000 0.00000 -0.00001 -0.00001 0.96548 D15 2.98169 0.00000 0.00000 0.00000 0.00000 2.98168 D16 -1.00403 0.00000 0.00000 0.00000 0.00000 -1.00402 D17 0.94297 0.00000 0.00000 0.00002 0.00002 0.94299 D18 3.05063 0.00000 0.00000 0.00001 0.00001 3.05064 D19 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D20 -1.18029 0.00000 0.00000 0.00002 0.00002 -1.18027 D21 0.92738 0.00000 0.00000 0.00001 0.00001 0.92739 D22 1.10673 0.00000 0.00000 0.00000 0.00000 1.10674 D23 3.05373 0.00000 0.00000 0.00002 0.00002 3.05374 D24 -1.12179 0.00000 0.00000 0.00001 0.00001 -1.12178 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97274 0.00000 0.00000 0.00001 0.00001 -2.97273 D27 2.97274 0.00000 0.00000 0.00000 0.00000 2.97273 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.95357 0.00000 0.00000 0.00000 0.00000 -2.95357 D30 0.58777 0.00000 0.00000 0.00001 0.00001 0.58778 D31 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D32 0.01846 0.00000 0.00000 -0.00001 -0.00001 0.01845 D33 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D34 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D35 1.54486 0.00000 0.00000 -0.00001 -0.00001 1.54484 D36 -2.72213 0.00000 0.00000 -0.00001 -0.00001 -2.72214 D37 -0.56219 0.00000 0.00000 -0.00001 -0.00001 -0.56220 D38 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21134 D39 0.80486 0.00000 0.00000 0.00000 0.00000 0.80486 D40 2.96480 0.00000 0.00000 0.00000 0.00000 2.96480 D41 -2.98168 0.00000 0.00000 -0.00001 -0.00001 -2.98168 D42 -0.96548 0.00000 0.00000 -0.00001 -0.00001 -0.96548 D43 1.19446 0.00000 0.00000 -0.00001 -0.00001 1.19446 D44 -0.94297 0.00000 0.00000 -0.00001 -0.00001 -0.94299 D45 1.00402 0.00000 0.00000 0.00000 0.00000 1.00402 D46 -3.05064 0.00000 0.00000 0.00000 0.00000 -3.05064 D47 1.18028 0.00000 0.00000 -0.00001 -0.00001 1.18027 D48 3.12728 0.00000 0.00000 0.00000 0.00000 3.12728 D49 -0.92739 0.00000 0.00000 0.00000 0.00000 -0.92739 D50 -3.05374 0.00000 0.00000 -0.00001 -0.00001 -3.05374 D51 -1.10674 0.00000 0.00000 0.00000 0.00000 -1.10674 D52 1.12178 0.00000 0.00000 0.00000 0.00000 1.12178 D53 0.58997 0.00000 0.00000 0.00000 0.00000 0.58997 D54 2.61734 0.00000 0.00000 0.00000 0.00000 2.61735 D55 -1.60621 0.00000 0.00000 0.00000 0.00000 -1.60620 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D57 -2.16125 0.00000 0.00000 0.00001 0.00001 -2.16125 D58 2.09103 0.00000 0.00000 0.00001 0.00001 2.09103 D59 -2.09104 0.00000 0.00000 0.00001 0.00001 -2.09103 D60 2.03090 0.00000 0.00000 0.00001 0.00001 2.03091 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 2.16124 0.00000 0.00000 0.00001 0.00001 2.16125 D63 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D64 -2.03091 0.00000 0.00000 0.00001 0.00001 -2.03091 D65 0.35138 0.00000 0.00000 -0.00001 -0.00001 0.35138 D66 -0.58998 0.00000 0.00000 0.00000 0.00000 -0.58997 D67 1.60620 0.00000 0.00000 0.00000 0.00000 1.60620 D68 -2.61735 0.00000 0.00000 0.00000 0.00000 -2.61735 D69 -0.35138 0.00000 0.00000 0.00000 0.00000 -0.35138 D70 1.94920 0.00000 0.00000 0.00001 0.00001 1.94921 D71 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D72 -2.68738 0.00000 0.00000 0.00003 0.00003 -2.68735 D73 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D74 3.12579 0.00000 0.00000 -0.00001 -0.00001 3.12578 D75 0.44407 0.00000 0.00000 0.00002 0.00002 0.44409 D76 0.00920 0.00000 0.00000 0.00001 0.00001 0.00921 D77 -3.12436 0.00000 0.00000 0.00001 0.00001 -3.12435 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -1.86262 0.00000 0.00000 -0.00003 -0.00003 -1.86266 D80 1.77229 0.00000 0.00000 -0.00001 -0.00001 1.77228 D81 1.86263 0.00000 0.00000 0.00003 0.00003 1.86266 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.64827 0.00000 0.00000 0.00002 0.00002 -2.64825 D84 -1.77227 0.00000 0.00000 -0.00001 -0.00001 -1.77228 D85 2.64829 0.00000 0.00000 -0.00004 -0.00004 2.64825 D86 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D87 -0.67709 0.00000 0.00000 0.00000 0.00000 -0.67708 D88 -2.43684 0.00000 0.00000 -0.00003 -0.00003 -2.43687 D89 1.25822 0.00000 0.00000 0.00001 0.00001 1.25822 D90 -1.94921 0.00000 0.00000 -0.00001 -0.00001 -1.94921 D91 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D92 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D93 -3.12578 0.00000 0.00000 0.00001 0.00001 -3.12578 D94 2.68736 0.00000 0.00000 -0.00002 -0.00002 2.68735 D95 -0.44408 0.00000 0.00000 -0.00001 -0.00001 -0.44409 D96 0.67709 0.00000 0.00000 0.00000 0.00000 0.67708 D97 -1.25823 0.00000 0.00000 0.00000 0.00000 -1.25822 D98 2.43684 0.00000 0.00000 0.00002 0.00002 2.43687 D99 -0.00920 0.00000 0.00000 -0.00001 -0.00001 -0.00921 D100 3.12436 0.00000 0.00000 -0.00001 -0.00001 3.12435 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000062 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-1.119799D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1024 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4905 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1624 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3972 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1006 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1006 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,16) 2.1624 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1261 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1224 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(11,20) 2.2319 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R18 R(13,21) 2.232 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R20 R(15,19) 1.409 -DE/DX = 0.0 ! ! R21 R(15,22) 1.2206 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R26 R(18,19) 1.409 -DE/DX = 0.0 ! ! R27 R(18,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9727 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.9216 -DE/DX = 0.0 ! ! A3 A(2,1,17) 96.7499 -DE/DX = 0.0 ! ! A4 A(5,1,12) 116.2573 -DE/DX = 0.0 ! ! A5 A(5,1,17) 98.0384 -DE/DX = 0.0 ! ! A6 A(12,1,17) 94.8359 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2164 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.7315 -DE/DX = 0.0 ! ! A9 A(3,2,6) 120.3284 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.2164 -DE/DX = 0.0 ! ! A11 A(2,3,7) 120.3284 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.7315 -DE/DX = 0.0 ! ! A13 A(3,4,8) 119.9727 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.9217 -DE/DX = 0.0 ! ! A15 A(3,4,16) 96.7501 -DE/DX = 0.0 ! ! A16 A(8,4,9) 116.2572 -DE/DX = 0.0 ! ! A17 A(8,4,16) 98.0384 -DE/DX = 0.0 ! ! A18 A(9,4,16) 94.8358 -DE/DX = 0.0 ! ! A19 A(4,9,10) 107.4561 -DE/DX = 0.0 ! ! A20 A(4,9,11) 110.0824 -DE/DX = 0.0 ! ! A21 A(4,9,12) 113.56 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4388 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.0781 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9448 -DE/DX = 0.0 ! ! A25 A(9,11,20) 99.9406 -DE/DX = 0.0 ! ! A26 A(1,12,9) 113.5599 -DE/DX = 0.0 ! ! A27 A(1,12,13) 110.0826 -DE/DX = 0.0 ! ! A28 A(1,12,14) 107.456 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.9448 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.0782 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.4387 -DE/DX = 0.0 ! ! A32 A(12,13,21) 99.94 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.018 -DE/DX = 0.0 ! ! A34 A(16,15,22) 134.7615 -DE/DX = 0.0 ! ! A35 A(19,15,22) 116.2183 -DE/DX = 0.0 ! ! A36 A(4,16,15) 100.0207 -DE/DX = 0.0 ! ! A37 A(4,16,17) 107.5769 -DE/DX = 0.0 ! ! A38 A(4,16,20) 88.6199 -DE/DX = 0.0 ! ! A39 A(15,16,17) 106.9984 -DE/DX = 0.0 ! ! A40 A(15,16,20) 120.5103 -DE/DX = 0.0 ! ! A41 A(17,16,20) 126.1486 -DE/DX = 0.0 ! ! A42 A(1,17,16) 107.5771 -DE/DX = 0.0 ! ! A43 A(1,17,18) 100.0209 -DE/DX = 0.0 ! ! A44 A(1,17,21) 88.6203 -DE/DX = 0.0 ! ! A45 A(16,17,18) 106.9984 -DE/DX = 0.0 ! ! A46 A(16,17,21) 126.1488 -DE/DX = 0.0 ! ! A47 A(18,17,21) 120.5098 -DE/DX = 0.0 ! ! A48 A(17,18,19) 109.0181 -DE/DX = 0.0 ! ! A49 A(17,18,23) 134.7615 -DE/DX = 0.0 ! ! A50 A(19,18,23) 116.2182 -DE/DX = 0.0 ! ! A51 A(15,19,18) 107.9643 -DE/DX = 0.0 ! ! A52 A(11,20,16) 104.5948 -DE/DX = 0.0 ! ! A53 A(13,21,17) 104.594 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 169.2272 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -1.0576 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -33.6766 -DE/DX = 0.0 ! ! D4 D(12,1,2,6) 156.0387 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 65.8824 -DE/DX = 0.0 ! ! D6 D(17,1,2,6) -104.4023 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) 32.2117 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 155.9671 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -88.5132 -DE/DX = 0.0 ! ! D10 D(5,1,12,9) -169.8699 -DE/DX = 0.0 ! ! D11 D(5,1,12,13) -46.1144 -DE/DX = 0.0 ! ! D12 D(5,1,12,14) 69.4053 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) -68.4371 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) 55.3184 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) 170.8381 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) -57.5265 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) 54.0282 -DE/DX = 0.0 ! ! D18 D(2,1,17,21) 174.7883 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) -179.18 -DE/DX = 0.0 ! ! D20 D(5,1,17,18) -67.6254 -DE/DX = 0.0 ! ! D21 D(5,1,17,21) 53.1347 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) 63.4111 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 174.9658 -DE/DX = 0.0 ! ! D24 D(12,1,17,21) -64.2741 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) -170.3254 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) 170.3253 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) -0.0001 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -169.2273 -DE/DX = 0.0 ! ! D30 D(2,3,4,9) 33.6766 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) -65.8824 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) 1.0574 -DE/DX = 0.0 ! ! D33 D(7,3,4,9) -156.0387 -DE/DX = 0.0 ! ! D34 D(7,3,4,16) 104.4023 -DE/DX = 0.0 ! ! D35 D(3,4,9,10) 88.5137 -DE/DX = 0.0 ! ! D36 D(3,4,9,11) -155.9666 -DE/DX = 0.0 ! ! D37 D(3,4,9,12) -32.2112 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -69.4047 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 46.115 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 169.8704 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) -170.8374 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) -55.3177 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) 68.4377 -DE/DX = 0.0 ! ! D44 D(3,4,16,15) -54.0285 -DE/DX = 0.0 ! ! D45 D(3,4,16,17) 57.5261 -DE/DX = 0.0 ! ! D46 D(3,4,16,20) -174.789 -DE/DX = 0.0 ! ! D47 D(8,4,16,15) 67.6251 -DE/DX = 0.0 ! ! D48 D(8,4,16,17) 179.1797 -DE/DX = 0.0 ! ! D49 D(8,4,16,20) -53.1355 -DE/DX = 0.0 ! ! D50 D(9,4,16,15) -174.9662 -DE/DX = 0.0 ! ! D51 D(9,4,16,17) -63.4116 -DE/DX = 0.0 ! ! D52 D(9,4,16,20) 64.2733 -DE/DX = 0.0 ! ! D53 D(4,9,11,20) 33.8029 -DE/DX = 0.0 ! ! D54 D(10,9,11,20) 149.9627 -DE/DX = 0.0 ! ! D55 D(12,9,11,20) -92.0289 -DE/DX = 0.0 ! ! D56 D(4,9,12,1) -0.0003 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -123.8308 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 119.807 -DE/DX = 0.0 ! ! D59 D(10,9,12,1) -119.8077 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.3619 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0004 -DE/DX = 0.0 ! ! D62 D(11,9,12,1) 123.83 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0005 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.3628 -DE/DX = 0.0 ! ! D65 D(9,11,20,16) 20.1326 -DE/DX = 0.0 ! ! D66 D(1,12,13,21) -33.8031 -DE/DX = 0.0 ! ! D67 D(9,12,13,21) 92.0287 -DE/DX = 0.0 ! ! D68 D(14,12,13,21) -149.963 -DE/DX = 0.0 ! ! D69 D(12,13,21,17) -20.1326 -DE/DX = 0.0 ! ! D70 D(19,15,16,4) 111.6811 -DE/DX = 0.0 ! ! D71 D(19,15,16,17) -0.3241 -DE/DX = 0.0 ! ! D72 D(19,15,16,20) -153.9753 -DE/DX = 0.0 ! ! D73 D(22,15,16,4) -68.9005 -DE/DX = 0.0 ! ! D74 D(22,15,16,17) 179.0944 -DE/DX = 0.0 ! ! D75 D(22,15,16,20) 25.4431 -DE/DX = 0.0 ! ! D76 D(16,15,19,18) 0.5271 -DE/DX = 0.0 ! ! D77 D(22,15,19,18) -179.0126 -DE/DX = 0.0 ! ! D78 D(4,16,17,1) 0.0002 -DE/DX = 0.0 ! ! D79 D(4,16,17,18) -106.7205 -DE/DX = 0.0 ! ! D80 D(4,16,17,21) 101.5449 -DE/DX = 0.0 ! ! D81 D(15,16,17,1) 106.7206 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) -0.0001 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) -151.7346 -DE/DX = 0.0 ! ! D84 D(20,16,17,1) -101.5437 -DE/DX = 0.0 ! ! D85 D(20,16,17,18) 151.7356 -DE/DX = 0.0 ! ! D86 D(20,16,17,21) 0.001 -DE/DX = 0.0 ! ! D87 D(4,16,20,11) -38.7943 -DE/DX = 0.0 ! ! D88 D(15,16,20,11) -139.6204 -DE/DX = 0.0 ! ! D89 D(17,16,20,11) 72.0905 -DE/DX = 0.0 ! ! D90 D(1,17,18,19) -111.6813 -DE/DX = 0.0 ! ! D91 D(1,17,18,23) 68.9003 -DE/DX = 0.0 ! ! D92 D(16,17,18,19) 0.3242 -DE/DX = 0.0 ! ! D93 D(16,17,18,23) -179.0943 -DE/DX = 0.0 ! ! D94 D(21,17,18,19) 153.9747 -DE/DX = 0.0 ! ! D95 D(21,17,18,23) -25.4438 -DE/DX = 0.0 ! ! D96 D(1,17,21,13) 38.7943 -DE/DX = 0.0 ! ! D97 D(16,17,21,13) -72.0911 -DE/DX = 0.0 ! ! D98 D(18,17,21,13) 139.6208 -DE/DX = 0.0 ! ! D99 D(17,18,19,15) -0.5271 -DE/DX = 0.0 ! ! D100 D(23,18,19,15) 179.0126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305455 -1.357140 -0.295166 2 6 0 0.849897 -0.698854 -1.435217 3 6 0 0.849656 0.698388 -1.435552 4 6 0 1.304985 1.357378 -0.295816 5 1 0 1.155378 -2.444159 -0.189914 6 1 0 0.354269 -1.254903 -2.245496 7 1 0 0.353838 1.253877 -2.246098 8 1 0 1.154535 2.444395 -0.191087 9 6 0 2.401964 0.761986 0.518938 10 1 0 3.377206 1.130135 0.092899 11 1 0 2.350912 1.145104 1.572721 12 6 0 2.402231 -0.760978 0.519300 13 1 0 2.351321 -1.143614 1.573267 14 1 0 3.377599 -1.128989 0.093429 15 6 0 -1.466320 1.139389 0.239696 16 6 0 -0.277933 0.704409 1.024765 17 6 0 -0.277692 -0.704080 1.025099 18 6 0 -1.465930 -1.139838 0.240238 19 8 0 -2.153252 -0.000452 -0.222960 20 1 0 0.140190 1.349364 1.801747 21 1 0 0.140638 -1.348525 1.802392 22 8 0 -1.948483 2.219189 -0.062524 23 8 0 -1.947724 -2.219946 -0.061469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393051 0.000000 3 C 2.394458 1.397242 0.000000 4 C 2.714518 2.394458 1.393051 0.000000 5 H 1.102366 2.165684 3.394213 3.805953 0.000000 6 H 2.172325 1.100631 2.171811 3.395456 2.506296 7 H 3.395457 2.171811 1.100631 2.172324 4.306487 8 H 3.805953 3.394213 2.165683 1.102366 4.888554 9 C 2.521070 2.891658 2.496745 1.490530 3.512237 10 H 3.260259 3.473850 2.985143 2.120575 4.218066 11 H 3.292903 3.834178 3.391612 2.151849 4.173607 12 C 1.490530 2.496745 2.891658 2.521070 2.211498 13 H 2.151853 3.391616 3.834183 3.292909 2.496098 14 H 2.120575 2.985138 3.473843 3.260254 2.597733 15 C 3.768483 3.398430 2.892176 2.830976 4.460905 16 C 2.915360 3.048387 2.706410 2.162391 3.666512 17 C 2.162392 2.706407 3.048382 2.915355 2.560824 18 C 2.830980 2.892173 3.398424 3.768476 2.959314 19 O 3.715975 3.313040 3.313037 3.715967 4.113372 20 H 3.616636 3.895744 3.377458 2.399288 4.403197 21 H 2.399296 3.377459 3.895747 3.616641 2.489859 22 O 4.840698 4.269683 3.468086 3.373751 5.603302 23 O 3.373755 3.468081 4.269674 4.840691 3.113843 6 7 8 9 10 6 H 0.000000 7 H 2.508781 0.000000 8 H 4.306487 2.506296 0.000000 9 C 3.987855 3.475946 2.211496 0.000000 10 H 4.504958 3.824523 2.597729 1.126117 0.000000 11 H 4.932079 4.310860 2.496096 1.122429 1.800938 12 C 3.475946 3.987854 3.512238 1.522964 2.169955 13 H 4.310864 4.932084 4.173614 2.178413 2.900666 14 H 3.824519 4.504949 4.218061 2.169955 2.259124 15 C 3.901712 3.083059 2.959307 3.896669 4.845759 16 C 3.864349 3.376329 2.560823 2.727825 3.796006 17 C 3.376325 3.864345 3.666508 3.096144 4.194237 18 C 3.083056 3.901704 4.460898 4.319168 5.350743 19 O 3.457160 3.457156 4.113363 4.677790 5.653668 20 H 4.817491 4.054604 2.489855 2.665753 3.666947 21 H 4.054602 4.817492 4.403203 3.348897 4.420577 22 O 4.705034 3.316701 3.113835 4.624708 5.438121 23 O 3.316693 4.705023 5.603294 5.305524 6.292993 11 12 13 14 15 11 H 0.000000 12 C 2.178413 0.000000 13 H 2.288718 1.122430 0.000000 14 H 2.900671 1.126117 1.800938 0.000000 15 C 4.043296 4.319173 4.643801 5.350745 0.000000 16 C 2.721267 3.096149 3.260218 4.194240 1.489228 17 C 3.260204 2.727830 2.721284 3.796012 2.329822 18 C 4.643787 3.896675 4.043314 4.845765 2.279227 19 O 4.982395 4.677796 4.982412 5.653672 1.408959 20 H 2.231920 3.348888 3.340097 4.420566 2.250548 21 H 3.340097 2.665772 2.231951 3.666970 3.348738 22 O 4.723609 5.305528 5.698470 6.292993 1.220568 23 O 5.698458 4.624715 4.723626 5.438129 3.406990 16 17 18 19 20 16 C 0.000000 17 C 1.408490 0.000000 18 C 2.329821 1.489229 0.000000 19 O 2.360184 2.360184 1.408958 0.000000 20 H 1.092930 2.234825 3.348740 3.343848 0.000000 21 H 2.234826 1.092929 2.250541 3.343843 2.697890 22 O 2.503495 3.538357 3.406990 2.234832 2.931664 23 O 3.538356 2.503495 1.220568 2.234832 4.535520 21 22 23 21 H 0.000000 22 O 4.535518 0.000000 23 O 2.931657 4.439135 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303462 1.357259 0.296933 2 6 0 0.846063 0.698626 1.436046 3 6 0 0.846059 -0.698617 1.436050 4 6 0 1.303452 -1.357259 0.296940 5 1 0 1.153382 2.444277 0.191681 6 1 0 0.348954 1.254399 2.245606 7 1 0 0.348948 -1.254382 2.245614 8 1 0 1.153366 -2.444277 0.191697 9 6 0 2.401724 -0.761489 -0.515792 10 1 0 3.376297 -1.129574 -0.088171 11 1 0 2.352542 -1.144366 -1.569753 12 6 0 2.401733 0.761475 -0.515794 13 1 0 2.352564 1.144352 -1.569756 14 1 0 3.376307 1.129550 -0.088166 15 6 0 -1.466968 -1.139612 -0.243268 16 6 0 -0.277313 -0.704246 -1.026196 17 6 0 -0.277310 0.704244 -1.026197 18 6 0 -1.466965 1.139614 -0.243269 19 8 0 -2.154886 0.000002 0.218482 20 1 0 0.142250 -1.348946 -1.802614 21 1 0 0.142241 1.348943 -1.802619 22 8 0 -1.949465 -2.219566 0.057871 23 8 0 -1.949459 2.219570 0.057868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578017 0.8581079 0.6509598 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55277 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083422 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083424 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861276 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847284 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847284 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140038 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900622 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140038 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909897 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678883 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206894 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206894 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678884 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258662 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826730 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826731 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265266 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265266 Mulliken charges: 1 1 C -0.083422 2 C -0.150355 3 C -0.150355 4 C -0.083424 5 H 0.138724 6 H 0.152716 7 H 0.152716 8 H 0.138724 9 C -0.140038 10 H 0.099378 11 H 0.090103 12 C -0.140038 13 H 0.090103 14 H 0.099378 15 C 0.321117 16 C -0.206894 17 C -0.206894 18 C 0.321116 19 O -0.258662 20 H 0.173270 21 H 0.173269 22 O -0.265266 23 O -0.265266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055302 2 C 0.002361 3 C 0.002361 4 C 0.055301 9 C 0.049443 12 C 0.049443 15 C 0.321117 16 C -0.033624 17 C -0.033624 18 C 0.321116 19 O -0.258662 22 O -0.265266 23 O -0.265266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= 0.0000 Z= -1.9278 Tot= 6.1662 N-N= 4.686230875845D+02 E-N=-8.394495309616D+02 KE=-4.711708674707D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RAM1|ZDO|C10H10O3|JAB213|15-Dec-201 5|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,1.305454721,-1.3571402345,-0.2951657571|C,0.8498968421 ,-0.6988542268,-1.4352168466|C,0.849656198,0.698388176,-1.4355519819|C ,1.3049851582,1.3573779263,-0.2958160955|H,1.1553784058,-2.4441587689, -0.1899142432|H,0.3542692312,-1.254903099,-2.2454958882|H,0.3538379266 ,1.2538774917,-2.2460981777|H,1.1545352675,2.4443953725,-0.1910873851| C,2.401964163,0.7619857353,0.5189377374|H,3.377206071,1.130135068,0.09 28991042|H,2.3509118599,1.1451043307,1.5727212612|C,2.4022308644,-0.76 0978184,0.5192997517|H,2.3513209854,-1.1436136706,1.5732666759|H,3.377 5987167,-1.1289887068,0.093429396|C,-1.4663195543,1.1393885091,0.23969 64271|C,-0.2779334834,0.7044092471,1.0247650746|C,-0.2776918546,-0.704 0803469,1.0250990035|C,-1.4659298923,-1.1398379981,0.2402375103|O,-2.1 532518701,-0.0004522175,-0.2229604998|H,0.1401896173,1.3493644776,1.80 17472367|H,0.1406378387,-1.3485252422,1.8023920394|O,-1.9484827697,2.2 191887058,-0.062523868|O,-1.9477244425,-2.2199463447,-0.061469475||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD=5.812e-009|RMSF=1.0 11e-006|Dipole=2.3030595,0.0005727,0.7624111|PG=C01 [X(C10H10O3)]||@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 14:45:53 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_opt+frq_AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.305454721,-1.3571402345,-0.2951657571 C,0,0.8498968421,-0.6988542268,-1.4352168466 C,0,0.849656198,0.698388176,-1.4355519819 C,0,1.3049851582,1.3573779263,-0.2958160955 H,0,1.1553784058,-2.4441587689,-0.1899142432 H,0,0.3542692312,-1.254903099,-2.2454958882 H,0,0.3538379266,1.2538774917,-2.2460981777 H,0,1.1545352675,2.4443953725,-0.1910873851 C,0,2.401964163,0.7619857353,0.5189377374 H,0,3.377206071,1.130135068,0.0928991042 H,0,2.3509118599,1.1451043307,1.5727212612 C,0,2.4022308644,-0.760978184,0.5192997517 H,0,2.3513209854,-1.1436136706,1.5732666759 H,0,3.3775987167,-1.1289887068,0.093429396 C,0,-1.4663195543,1.1393885091,0.2396964271 C,0,-0.2779334834,0.7044092471,1.0247650746 C,0,-0.2776918546,-0.7040803469,1.0250990035 C,0,-1.4659298923,-1.1398379981,0.2402375103 O,0,-2.1532518701,-0.0004522175,-0.2229604998 H,0,0.1401896173,1.3493644776,1.8017472367 H,0,0.1406378387,-1.3485252422,1.8023920394 O,0,-1.9484827697,2.2191887058,-0.062523868 O,0,-1.9477244425,-2.2199463447,-0.061469475 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1024 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1624 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3972 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.1006 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1006 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.1624 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1224 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(11,20) 2.2319 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! R18 R(13,21) 2.232 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.409 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R23 R(16,20) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R25 R(17,21) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.409 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.9727 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 119.9216 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 96.7499 calculate D2E/DX2 analytically ! ! A4 A(5,1,12) 116.2573 calculate D2E/DX2 analytically ! ! A5 A(5,1,17) 98.0384 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 94.8359 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.2164 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.7315 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 120.3284 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.2164 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 120.3284 calculate D2E/DX2 analytically ! ! A12 A(4,3,7) 120.7315 calculate D2E/DX2 analytically ! ! A13 A(3,4,8) 119.9727 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 119.9217 calculate D2E/DX2 analytically ! ! A15 A(3,4,16) 96.7501 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 116.2572 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 98.0384 calculate D2E/DX2 analytically ! ! A18 A(9,4,16) 94.8358 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 107.4561 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 110.0824 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 113.56 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4388 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.0781 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.9448 calculate D2E/DX2 analytically ! ! A25 A(9,11,20) 99.9406 calculate D2E/DX2 analytically ! ! A26 A(1,12,9) 113.5599 calculate D2E/DX2 analytically ! ! A27 A(1,12,13) 110.0826 calculate D2E/DX2 analytically ! ! A28 A(1,12,14) 107.456 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.9448 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.0782 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 106.4387 calculate D2E/DX2 analytically ! ! A32 A(12,13,21) 99.94 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.018 calculate D2E/DX2 analytically ! ! A34 A(16,15,22) 134.7615 calculate D2E/DX2 analytically ! ! A35 A(19,15,22) 116.2183 calculate D2E/DX2 analytically ! ! A36 A(4,16,15) 100.0207 calculate D2E/DX2 analytically ! ! A37 A(4,16,17) 107.5769 calculate D2E/DX2 analytically ! ! A38 A(4,16,20) 88.6199 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 106.9984 calculate D2E/DX2 analytically ! ! A40 A(15,16,20) 120.5103 calculate D2E/DX2 analytically ! ! A41 A(17,16,20) 126.1486 calculate D2E/DX2 analytically ! ! A42 A(1,17,16) 107.5771 calculate D2E/DX2 analytically ! ! A43 A(1,17,18) 100.0209 calculate D2E/DX2 analytically ! ! A44 A(1,17,21) 88.6203 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 106.9984 calculate D2E/DX2 analytically ! ! A46 A(16,17,21) 126.1488 calculate D2E/DX2 analytically ! ! A47 A(18,17,21) 120.5098 calculate D2E/DX2 analytically ! ! A48 A(17,18,19) 109.0181 calculate D2E/DX2 analytically ! ! A49 A(17,18,23) 134.7615 calculate D2E/DX2 analytically ! ! A50 A(19,18,23) 116.2182 calculate D2E/DX2 analytically ! ! A51 A(15,19,18) 107.9643 calculate D2E/DX2 analytically ! ! A52 A(11,20,16) 104.5948 calculate D2E/DX2 analytically ! ! A53 A(13,21,17) 104.594 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 169.2272 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -1.0576 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -33.6766 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,6) 156.0387 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 65.8824 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,6) -104.4023 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) 32.2117 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 155.9671 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -88.5132 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,9) -169.8699 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,13) -46.1144 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,14) 69.4053 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) -68.4371 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) 55.3184 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) 170.8381 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,16) -57.5265 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) 54.0282 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,21) 174.7883 calculate D2E/DX2 analytically ! ! D19 D(5,1,17,16) -179.18 calculate D2E/DX2 analytically ! ! D20 D(5,1,17,18) -67.6254 calculate D2E/DX2 analytically ! ! D21 D(5,1,17,21) 53.1347 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,16) 63.4111 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) 174.9658 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,21) -64.2741 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,7) -170.3254 calculate D2E/DX2 analytically ! ! D27 D(6,2,3,4) 170.3253 calculate D2E/DX2 analytically ! ! D28 D(6,2,3,7) -0.0001 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,8) -169.2273 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,9) 33.6766 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,16) -65.8824 calculate D2E/DX2 analytically ! ! D32 D(7,3,4,8) 1.0574 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,9) -156.0387 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,16) 104.4023 calculate D2E/DX2 analytically ! ! D35 D(3,4,9,10) 88.5137 calculate D2E/DX2 analytically ! ! D36 D(3,4,9,11) -155.9666 calculate D2E/DX2 analytically ! ! D37 D(3,4,9,12) -32.2112 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -69.4047 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 46.115 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) 169.8704 calculate D2E/DX2 analytically ! ! D41 D(16,4,9,10) -170.8374 calculate D2E/DX2 analytically ! ! D42 D(16,4,9,11) -55.3177 calculate D2E/DX2 analytically ! ! D43 D(16,4,9,12) 68.4377 calculate D2E/DX2 analytically ! ! D44 D(3,4,16,15) -54.0285 calculate D2E/DX2 analytically ! ! D45 D(3,4,16,17) 57.5261 calculate D2E/DX2 analytically ! ! D46 D(3,4,16,20) -174.789 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,15) 67.6251 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,17) 179.1797 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,20) -53.1355 calculate D2E/DX2 analytically ! ! D50 D(9,4,16,15) -174.9662 calculate D2E/DX2 analytically ! ! D51 D(9,4,16,17) -63.4116 calculate D2E/DX2 analytically ! ! D52 D(9,4,16,20) 64.2733 calculate D2E/DX2 analytically ! ! D53 D(4,9,11,20) 33.8029 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,20) 149.9627 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,20) -92.0289 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,1) -0.0003 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -123.8308 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 119.807 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,1) -119.8077 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 116.3619 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0004 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,1) 123.83 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0005 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -116.3628 calculate D2E/DX2 analytically ! ! D65 D(9,11,20,16) 20.1326 calculate D2E/DX2 analytically ! ! D66 D(1,12,13,21) -33.8031 calculate D2E/DX2 analytically ! ! D67 D(9,12,13,21) 92.0287 calculate D2E/DX2 analytically ! ! D68 D(14,12,13,21) -149.963 calculate D2E/DX2 analytically ! ! D69 D(12,13,21,17) -20.1326 calculate D2E/DX2 analytically ! ! D70 D(19,15,16,4) 111.6811 calculate D2E/DX2 analytically ! ! D71 D(19,15,16,17) -0.3241 calculate D2E/DX2 analytically ! ! D72 D(19,15,16,20) -153.9753 calculate D2E/DX2 analytically ! ! D73 D(22,15,16,4) -68.9005 calculate D2E/DX2 analytically ! ! D74 D(22,15,16,17) 179.0944 calculate D2E/DX2 analytically ! ! D75 D(22,15,16,20) 25.4431 calculate D2E/DX2 analytically ! ! D76 D(16,15,19,18) 0.5271 calculate D2E/DX2 analytically ! ! D77 D(22,15,19,18) -179.0126 calculate D2E/DX2 analytically ! ! D78 D(4,16,17,1) 0.0002 calculate D2E/DX2 analytically ! ! D79 D(4,16,17,18) -106.7205 calculate D2E/DX2 analytically ! ! D80 D(4,16,17,21) 101.5449 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,1) 106.7206 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) -0.0001 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,21) -151.7346 calculate D2E/DX2 analytically ! ! D84 D(20,16,17,1) -101.5437 calculate D2E/DX2 analytically ! ! D85 D(20,16,17,18) 151.7356 calculate D2E/DX2 analytically ! ! D86 D(20,16,17,21) 0.001 calculate D2E/DX2 analytically ! ! D87 D(4,16,20,11) -38.7943 calculate D2E/DX2 analytically ! ! D88 D(15,16,20,11) -139.6204 calculate D2E/DX2 analytically ! ! D89 D(17,16,20,11) 72.0905 calculate D2E/DX2 analytically ! ! D90 D(1,17,18,19) -111.6813 calculate D2E/DX2 analytically ! ! D91 D(1,17,18,23) 68.9003 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,19) 0.3242 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,23) -179.0943 calculate D2E/DX2 analytically ! ! D94 D(21,17,18,19) 153.9747 calculate D2E/DX2 analytically ! ! D95 D(21,17,18,23) -25.4438 calculate D2E/DX2 analytically ! ! D96 D(1,17,21,13) 38.7943 calculate D2E/DX2 analytically ! ! D97 D(16,17,21,13) -72.0911 calculate D2E/DX2 analytically ! ! D98 D(18,17,21,13) 139.6208 calculate D2E/DX2 analytically ! ! D99 D(17,18,19,15) -0.5271 calculate D2E/DX2 analytically ! ! D100 D(23,18,19,15) 179.0126 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305455 -1.357140 -0.295166 2 6 0 0.849897 -0.698854 -1.435217 3 6 0 0.849656 0.698388 -1.435552 4 6 0 1.304985 1.357378 -0.295816 5 1 0 1.155378 -2.444159 -0.189914 6 1 0 0.354269 -1.254903 -2.245496 7 1 0 0.353838 1.253877 -2.246098 8 1 0 1.154535 2.444395 -0.191087 9 6 0 2.401964 0.761986 0.518938 10 1 0 3.377206 1.130135 0.092899 11 1 0 2.350912 1.145104 1.572721 12 6 0 2.402231 -0.760978 0.519300 13 1 0 2.351321 -1.143614 1.573267 14 1 0 3.377599 -1.128989 0.093429 15 6 0 -1.466320 1.139389 0.239696 16 6 0 -0.277933 0.704409 1.024765 17 6 0 -0.277692 -0.704080 1.025099 18 6 0 -1.465930 -1.139838 0.240238 19 8 0 -2.153252 -0.000452 -0.222960 20 1 0 0.140190 1.349364 1.801747 21 1 0 0.140638 -1.348525 1.802392 22 8 0 -1.948483 2.219189 -0.062524 23 8 0 -1.947724 -2.219946 -0.061469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393051 0.000000 3 C 2.394458 1.397242 0.000000 4 C 2.714518 2.394458 1.393051 0.000000 5 H 1.102366 2.165684 3.394213 3.805953 0.000000 6 H 2.172325 1.100631 2.171811 3.395456 2.506296 7 H 3.395457 2.171811 1.100631 2.172324 4.306487 8 H 3.805953 3.394213 2.165683 1.102366 4.888554 9 C 2.521070 2.891658 2.496745 1.490530 3.512237 10 H 3.260259 3.473850 2.985143 2.120575 4.218066 11 H 3.292903 3.834178 3.391612 2.151849 4.173607 12 C 1.490530 2.496745 2.891658 2.521070 2.211498 13 H 2.151853 3.391616 3.834183 3.292909 2.496098 14 H 2.120575 2.985138 3.473843 3.260254 2.597733 15 C 3.768483 3.398430 2.892176 2.830976 4.460905 16 C 2.915360 3.048387 2.706410 2.162391 3.666512 17 C 2.162392 2.706407 3.048382 2.915355 2.560824 18 C 2.830980 2.892173 3.398424 3.768476 2.959314 19 O 3.715975 3.313040 3.313037 3.715967 4.113372 20 H 3.616636 3.895744 3.377458 2.399288 4.403197 21 H 2.399296 3.377459 3.895747 3.616641 2.489859 22 O 4.840698 4.269683 3.468086 3.373751 5.603302 23 O 3.373755 3.468081 4.269674 4.840691 3.113843 6 7 8 9 10 6 H 0.000000 7 H 2.508781 0.000000 8 H 4.306487 2.506296 0.000000 9 C 3.987855 3.475946 2.211496 0.000000 10 H 4.504958 3.824523 2.597729 1.126117 0.000000 11 H 4.932079 4.310860 2.496096 1.122429 1.800938 12 C 3.475946 3.987854 3.512238 1.522964 2.169955 13 H 4.310864 4.932084 4.173614 2.178413 2.900666 14 H 3.824519 4.504949 4.218061 2.169955 2.259124 15 C 3.901712 3.083059 2.959307 3.896669 4.845759 16 C 3.864349 3.376329 2.560823 2.727825 3.796006 17 C 3.376325 3.864345 3.666508 3.096144 4.194237 18 C 3.083056 3.901704 4.460898 4.319168 5.350743 19 O 3.457160 3.457156 4.113363 4.677790 5.653668 20 H 4.817491 4.054604 2.489855 2.665753 3.666947 21 H 4.054602 4.817492 4.403203 3.348897 4.420577 22 O 4.705034 3.316701 3.113835 4.624708 5.438121 23 O 3.316693 4.705023 5.603294 5.305524 6.292993 11 12 13 14 15 11 H 0.000000 12 C 2.178413 0.000000 13 H 2.288718 1.122430 0.000000 14 H 2.900671 1.126117 1.800938 0.000000 15 C 4.043296 4.319173 4.643801 5.350745 0.000000 16 C 2.721267 3.096149 3.260218 4.194240 1.489228 17 C 3.260204 2.727830 2.721284 3.796012 2.329822 18 C 4.643787 3.896675 4.043314 4.845765 2.279227 19 O 4.982395 4.677796 4.982412 5.653672 1.408959 20 H 2.231920 3.348888 3.340097 4.420566 2.250548 21 H 3.340097 2.665772 2.231951 3.666970 3.348738 22 O 4.723609 5.305528 5.698470 6.292993 1.220568 23 O 5.698458 4.624715 4.723626 5.438129 3.406990 16 17 18 19 20 16 C 0.000000 17 C 1.408490 0.000000 18 C 2.329821 1.489229 0.000000 19 O 2.360184 2.360184 1.408958 0.000000 20 H 1.092930 2.234825 3.348740 3.343848 0.000000 21 H 2.234826 1.092929 2.250541 3.343843 2.697890 22 O 2.503495 3.538357 3.406990 2.234832 2.931664 23 O 3.538356 2.503495 1.220568 2.234832 4.535520 21 22 23 21 H 0.000000 22 O 4.535518 0.000000 23 O 2.931657 4.439135 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303462 1.357259 0.296933 2 6 0 0.846063 0.698626 1.436046 3 6 0 0.846059 -0.698617 1.436050 4 6 0 1.303452 -1.357259 0.296940 5 1 0 1.153382 2.444277 0.191681 6 1 0 0.348954 1.254399 2.245606 7 1 0 0.348948 -1.254382 2.245614 8 1 0 1.153366 -2.444277 0.191697 9 6 0 2.401724 -0.761489 -0.515792 10 1 0 3.376297 -1.129574 -0.088171 11 1 0 2.352542 -1.144366 -1.569753 12 6 0 2.401733 0.761475 -0.515794 13 1 0 2.352564 1.144352 -1.569756 14 1 0 3.376307 1.129550 -0.088166 15 6 0 -1.466968 -1.139612 -0.243268 16 6 0 -0.277313 -0.704246 -1.026196 17 6 0 -0.277310 0.704244 -1.026197 18 6 0 -1.466965 1.139614 -0.243269 19 8 0 -2.154886 0.000002 0.218482 20 1 0 0.142250 -1.348946 -1.802614 21 1 0 0.142241 1.348943 -1.802619 22 8 0 -1.949465 -2.219566 0.057871 23 8 0 -1.949459 2.219570 0.057868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578017 0.8581079 0.6509598 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6230875845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Imperial Chemistry\Computational Chem\Y3\Dielas alder\iii)\ENDO_TS_opt+frq_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515048023813E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55277 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083422 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083424 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861276 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847284 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847284 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140038 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900622 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140038 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.909897 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678883 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206894 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206894 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678884 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258662 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826730 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.826731 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265266 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265266 Mulliken charges: 1 1 C -0.083422 2 C -0.150355 3 C -0.150355 4 C -0.083424 5 H 0.138724 6 H 0.152716 7 H 0.152716 8 H 0.138724 9 C -0.140038 10 H 0.099378 11 H 0.090103 12 C -0.140038 13 H 0.090103 14 H 0.099378 15 C 0.321117 16 C -0.206894 17 C -0.206894 18 C 0.321116 19 O -0.258662 20 H 0.173270 21 H 0.173269 22 O -0.265266 23 O -0.265266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055302 2 C 0.002361 3 C 0.002361 4 C 0.055301 9 C 0.049443 12 C 0.049443 15 C 0.321117 16 C -0.033624 17 C -0.033624 18 C 0.321116 19 O -0.258662 22 O -0.265266 23 O -0.265266 APT charges: 1 1 C -0.066524 2 C -0.188998 3 C -0.188996 4 C -0.066526 5 H 0.098175 6 H 0.147450 7 H 0.147450 8 H 0.098175 9 C -0.041899 10 H 0.050500 11 H 0.036084 12 C -0.041899 13 H 0.036085 14 H 0.050500 15 C 1.114995 16 C -0.150690 17 C -0.150686 18 C 1.114992 19 O -0.809742 20 H 0.116798 21 H 0.116797 22 O -0.711021 23 O -0.711021 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031650 2 C -0.041548 3 C -0.041546 4 C 0.031649 9 C 0.044685 12 C 0.044686 15 C 1.114995 16 C -0.033892 17 C -0.033889 18 C 1.114992 19 O -0.809742 22 O -0.711021 23 O -0.711021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= 0.0000 Z= -1.9278 Tot= 6.1662 N-N= 4.686230875845D+02 E-N=-8.394495309703D+02 KE=-4.711708674776D+01 Exact polarizability: 98.588 0.000 121.594 0.848 0.000 82.628 Approx polarizability: 66.324 0.000 116.029 0.814 0.000 72.226 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 --- -806.3691 -1.6545 -1.5285 -0.4317 -0.0104 0.4870 Low frequencies --- 1.3836 62.4242 111.7384 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5149318 23.5765414 8.9853972 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 -- -806.3691 62.4242 111.7384 Red. masses -- 6.7022 4.3326 6.8014 Frc consts -- 2.5676 0.0099 0.0500 IR Inten -- 71.5742 1.5333 3.4379 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 2 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 3 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 4 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 5 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 6 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 7 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 8 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 9 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 10 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 11 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 12 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 13 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 14 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 15 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 16 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 17 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 18 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 19 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 20 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 21 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 22 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 23 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 4 5 6 A A A Frequencies -- 113.6013 166.3749 188.0456 Red. masses -- 7.1836 15.5207 2.2252 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9930 0.4174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 -0.06 -0.02 0.00 0.00 -0.09 -0.05 -0.03 2 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 3 6 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 4 6 0.11 0.07 0.06 -0.02 0.00 0.00 0.09 -0.05 0.03 5 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 6 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 7 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 8 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 9 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 10 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 11 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 12 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 13 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 14 1 -0.07 0.16 0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 15 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 16 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 17 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 18 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 19 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 20 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 21 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 22 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 23 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 7 8 9 A A A Frequencies -- 221.7777 241.4446 340.3412 Red. masses -- 4.0734 3.2217 3.0427 Frc consts -- 0.1180 0.1107 0.2077 IR Inten -- 4.6956 0.6168 0.4192 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 2 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 3 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 4 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 5 1 0.14 0.00 -0.11 0.16 0.08 0.20 -0.21 -0.06 -0.15 6 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 7 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 8 1 0.14 0.00 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 9 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 10 1 0.15 -0.01 0.22 -0.09 0.13 0.35 -0.03 0.00 0.33 11 1 0.36 0.00 0.06 0.28 -0.01 0.08 0.28 -0.01 0.11 12 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 13 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 14 1 0.15 0.01 0.22 0.09 0.13 -0.35 -0.03 0.00 0.33 15 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 16 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 17 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 18 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 19 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 20 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 21 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 22 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 23 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 392.2930 447.5333 492.3735 Red. masses -- 10.8467 7.7057 2.1132 Frc consts -- 0.9835 0.9093 0.3018 IR Inten -- 18.4977 0.2210 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.06 0.06 0.00 0.07 -0.09 -0.03 -0.06 2 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 0.17 0.01 0.08 3 6 -0.04 0.00 0.03 0.03 -0.02 0.00 -0.17 0.01 -0.08 4 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 0.09 -0.03 0.06 5 1 0.10 0.02 0.12 0.02 -0.02 0.02 -0.13 -0.03 -0.06 6 1 -0.07 0.00 0.01 -0.10 -0.06 -0.02 0.53 0.06 0.26 7 1 -0.07 0.00 0.01 0.10 -0.06 0.02 -0.53 0.06 -0.26 8 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 0.13 -0.03 0.06 9 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 0.01 0.01 -0.01 10 1 0.01 0.00 -0.18 -0.02 -0.08 -0.01 0.09 0.01 -0.19 11 1 -0.17 0.01 -0.05 0.03 -0.01 -0.04 -0.14 0.04 -0.02 12 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 -0.01 0.01 0.01 13 1 -0.17 -0.01 -0.05 -0.03 -0.01 0.04 0.14 0.04 0.02 14 1 0.01 0.00 -0.18 0.02 -0.08 0.01 -0.09 0.01 0.19 15 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.00 0.01 0.02 16 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 -0.01 0.02 17 6 0.17 0.02 -0.10 -0.20 -0.02 -0.32 0.00 -0.01 -0.02 18 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 0.00 0.01 -0.02 19 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 0.01 0.00 20 1 0.20 0.01 -0.11 0.09 -0.18 0.37 0.03 -0.05 0.07 21 1 0.20 -0.01 -0.11 -0.09 -0.18 -0.37 -0.03 -0.05 -0.07 22 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 0.01 0.00 -0.02 23 8 -0.32 -0.28 0.22 -0.03 -0.01 0.16 -0.01 0.00 0.02 13 14 15 A A A Frequencies -- 549.6578 583.1994 600.5815 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8644 0.8280 0.7993 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 2 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 3 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 4 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 5 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 6 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 7 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 8 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 9 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 10 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 11 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 12 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 13 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 14 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 15 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 16 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 17 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 18 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 19 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 20 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 21 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 22 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 23 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 677.8514 698.3417 732.3187 Red. masses -- 7.2713 12.1321 5.9004 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6280 1.3978 5.9369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 2 6 -0.01 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 3 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 4 6 -0.03 0.11 -0.02 0.00 -0.02 0.00 0.03 0.01 0.02 5 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 0.15 0.05 0.12 6 1 -0.02 0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 7 1 -0.02 -0.06 0.00 0.01 0.01 0.00 0.02 0.01 0.01 8 1 -0.21 0.15 -0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 9 6 0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 10 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 11 1 0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 12 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 13 1 0.03 0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 14 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 15 6 0.26 0.04 0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 16 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 17 6 -0.05 -0.03 -0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 18 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 19 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 20 1 -0.31 -0.09 -0.15 -0.01 -0.25 0.13 -0.41 0.19 -0.20 21 1 -0.31 0.09 -0.15 -0.01 0.25 0.13 0.41 0.19 0.20 22 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 23 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 19 20 21 A A A Frequencies -- 773.3502 800.3248 801.8181 Red. masses -- 6.3596 1.2579 1.1393 Frc consts -- 2.2410 0.4747 0.4315 IR Inten -- 2.2954 0.9167 62.5728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 2 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 3 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 4 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 5 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 6 1 0.04 -0.03 0.01 0.12 -0.02 0.06 0.40 0.06 0.22 7 1 -0.04 -0.03 -0.01 0.12 0.02 0.06 0.40 -0.06 0.22 8 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 9 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 10 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 11 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 12 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 13 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 14 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 15 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 16 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 17 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 18 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 21 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6755 895.8295 974.0041 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6595 15.7498 0.1916 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 0.02 0.02 0.01 -0.01 -0.08 -0.01 2 6 0.01 0.04 0.08 0.05 -0.01 0.04 -0.10 0.04 0.03 3 6 -0.01 0.04 -0.08 0.05 0.01 0.04 0.10 0.04 -0.03 4 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 0.01 -0.08 0.01 5 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 0.32 -0.01 0.14 6 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 0.22 0.05 0.21 7 1 0.17 0.01 0.01 -0.35 0.05 -0.18 -0.22 0.05 -0.21 8 1 0.45 -0.18 0.37 0.21 -0.06 0.19 -0.32 -0.01 -0.14 9 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.01 10 1 -0.15 0.02 0.19 -0.01 0.11 0.09 -0.12 0.03 0.14 11 1 0.12 0.02 -0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 12 6 0.07 0.02 0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 13 1 -0.12 0.02 0.01 0.06 0.09 0.03 -0.09 0.07 0.02 14 1 0.15 0.02 -0.19 -0.01 -0.11 0.09 0.12 0.03 -0.14 15 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 16 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 17 6 0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 18 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 20 1 0.02 0.06 0.00 -0.35 0.09 -0.31 0.30 -0.15 0.31 21 1 -0.02 0.06 0.00 -0.35 -0.09 -0.31 -0.30 -0.15 -0.31 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7587 982.9017 995.1541 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7851 6.1682 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 0.05 0.02 0.02 0.01 0.00 0.12 0.00 2 6 -0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 3 6 -0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 4 6 0.06 -0.04 0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 5 1 -0.38 -0.05 -0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 6 1 0.19 0.01 0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 7 1 0.19 -0.01 0.15 -0.49 0.03 -0.26 -0.10 -0.08 0.02 8 1 -0.38 0.05 -0.23 0.20 -0.03 0.14 0.26 0.06 0.14 9 6 0.01 -0.03 -0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 10 1 0.07 0.16 0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 11 1 0.05 -0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 12 6 0.01 0.03 -0.03 0.02 0.00 0.01 0.00 -0.04 0.08 13 1 0.05 0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 14 1 0.07 -0.16 0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 15 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 16 6 0.01 0.00 0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 17 6 0.01 0.00 0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 18 6 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.24 0.18 -0.27 -0.22 0.11 -0.22 0.33 -0.15 0.31 21 1 -0.24 -0.18 -0.27 0.22 0.11 0.22 -0.33 -0.15 -0.31 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7403 1060.4003 1071.3782 Red. masses -- 2.1778 1.6519 1.9842 Frc consts -- 1.4383 1.0944 1.3419 IR Inten -- 1.7685 2.3190 7.1364 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 2 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 3 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 4 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 5 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 6 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 7 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 8 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 9 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 10 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 11 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 12 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 13 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 14 1 -0.08 -0.17 0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 15 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 16 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 17 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 18 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 19 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 20 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 21 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 22 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0662 1099.5486 1099.6989 Red. masses -- 1.5990 2.3321 1.7799 Frc consts -- 1.1276 1.6612 1.2682 IR Inten -- 5.1850 7.7831 13.9619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 4 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 5 1 0.03 0.03 0.16 0.03 0.00 -0.05 0.05 0.11 0.16 6 1 -0.02 -0.03 0.01 0.00 0.01 -0.01 -0.14 -0.34 0.19 7 1 -0.02 0.03 0.01 0.00 -0.01 -0.01 0.14 -0.34 -0.19 8 1 0.03 -0.03 0.16 0.03 0.00 -0.05 -0.05 0.11 -0.16 9 6 0.03 -0.03 -0.02 -0.01 0.02 0.00 -0.10 -0.01 0.02 10 1 -0.05 -0.19 0.01 0.01 0.03 -0.03 -0.23 -0.18 0.22 11 1 0.06 0.05 -0.05 0.01 0.03 -0.01 -0.08 -0.25 0.10 12 6 0.03 0.03 -0.02 -0.01 -0.02 0.01 0.10 -0.01 -0.02 13 1 0.06 -0.05 -0.05 0.01 -0.03 -0.01 0.08 -0.25 -0.10 14 1 -0.05 0.19 0.01 0.01 -0.03 -0.03 0.23 -0.18 -0.22 15 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 16 6 -0.11 0.03 0.06 0.12 0.01 -0.10 0.04 -0.02 0.01 17 6 -0.11 -0.03 0.06 0.12 -0.01 -0.10 -0.04 -0.02 -0.01 18 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 -0.01 0.00 19 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.00 0.06 0.00 20 1 0.27 0.55 -0.16 0.43 0.42 -0.28 -0.01 0.12 -0.14 21 1 0.27 -0.55 -0.16 0.43 -0.42 -0.28 0.01 0.12 0.14 22 8 0.02 0.05 -0.02 -0.04 -0.06 0.02 0.00 -0.02 0.00 23 8 0.02 -0.05 -0.02 -0.04 0.06 0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4637 1170.7366 1182.0133 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6772 1.5628 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 0.01 2 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 3 6 0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 4 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 0.01 5 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 6 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 7 1 0.03 0.01 -0.05 0.01 -0.05 -0.02 0.13 -0.38 -0.25 8 1 -0.05 0.03 0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 9 6 0.00 0.00 0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 10 1 0.22 0.36 -0.16 0.16 0.51 -0.07 -0.12 -0.14 0.11 11 1 -0.26 -0.35 0.19 -0.05 -0.41 0.09 0.00 0.11 -0.03 12 6 0.00 0.00 0.05 0.04 0.00 0.07 -0.04 0.02 0.02 13 1 -0.26 0.35 0.19 0.05 -0.41 -0.09 0.00 -0.11 -0.03 14 1 0.22 -0.36 -0.16 -0.16 0.51 0.07 -0.12 0.14 0.11 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.12 0.06 0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 21 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5384 1204.1055 1208.9374 Red. masses -- 1.4138 1.1490 3.0715 Frc consts -- 1.2025 0.9815 2.6449 IR Inten -- 1.1215 32.9597 234.1554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 -0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 2 6 -0.02 0.05 0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 3 6 -0.02 -0.05 0.07 0.01 0.02 0.00 0.00 -0.01 0.00 4 6 -0.03 -0.08 -0.02 0.01 -0.01 -0.02 -0.02 0.00 0.00 5 1 0.14 0.09 -0.15 -0.33 -0.01 0.46 0.18 0.00 -0.31 6 1 0.04 0.56 -0.24 0.06 0.30 -0.15 -0.02 -0.14 0.08 7 1 0.04 -0.56 -0.24 -0.06 0.30 0.15 0.02 -0.14 -0.08 8 1 0.14 -0.09 -0.15 0.33 -0.01 -0.46 -0.18 0.00 0.31 9 6 0.02 -0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 10 1 0.13 0.12 -0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 11 1 0.02 -0.08 0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 12 6 0.02 0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 13 1 0.02 0.08 0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 14 1 0.13 -0.12 -0.13 0.01 0.01 0.00 -0.03 0.04 0.01 15 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 16 6 -0.02 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.05 0.02 17 6 -0.02 0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 18 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 19 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 20 1 0.07 -0.01 0.04 -0.04 -0.08 0.06 -0.33 -0.33 0.16 21 1 0.07 0.01 0.04 0.04 -0.08 -0.06 0.33 -0.33 -0.16 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4251 1306.5529 1335.6765 Red. masses -- 1.1164 2.8471 1.3215 Frc consts -- 1.0121 2.8635 1.3891 IR Inten -- 2.6940 10.9670 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.02 0.00 0.00 -0.05 0.02 0.06 2 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 3 6 -0.01 0.01 0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 4 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 5 1 -0.17 0.01 0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 6 1 -0.02 -0.04 0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 7 1 -0.02 0.04 0.03 0.01 -0.08 -0.05 -0.07 0.39 0.22 8 1 -0.17 -0.01 0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 9 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 10 1 0.19 0.35 -0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 11 1 0.25 0.39 -0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 12 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 13 1 0.25 -0.39 -0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 14 1 0.19 -0.35 -0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 15 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 16 6 -0.02 -0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 17 6 -0.02 0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 18 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 20 1 0.03 0.00 0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 21 1 0.03 0.00 0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 22 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4338 1391.4975 1403.8573 Red. masses -- 1.1131 8.0472 1.4326 Frc consts -- 1.2697 9.1804 1.6635 IR Inten -- 2.6343 207.5980 10.5746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 2 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 3 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 4 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 5 1 -0.02 0.01 0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 6 1 0.01 0.04 -0.03 0.00 0.01 0.01 0.01 -0.04 0.00 7 1 -0.01 0.04 0.03 0.00 -0.01 0.01 0.01 0.04 0.00 8 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 9 6 0.03 -0.05 -0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 10 1 -0.07 0.25 0.41 -0.02 0.08 0.14 0.11 -0.17 -0.42 11 1 -0.44 0.24 -0.08 -0.15 0.06 -0.02 0.48 -0.12 0.03 12 6 -0.03 -0.05 0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 13 1 0.44 0.24 0.08 -0.16 -0.06 -0.02 0.48 0.12 0.03 14 1 0.07 0.25 -0.41 -0.02 -0.08 0.14 0.11 0.17 -0.42 15 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 16 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 17 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 18 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 19 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 20 1 0.03 0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 21 1 -0.03 0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2433 1441.4040 1480.0424 Red. masses -- 2.1036 2.3167 5.6591 Frc consts -- 2.4580 2.8359 7.3037 IR Inten -- 1.5176 3.1193 98.2136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 2 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 3 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 4 6 -0.03 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 5 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 6 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 7 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 8 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 9 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 10 1 -0.05 -0.34 -0.24 -0.17 -0.30 0.19 0.13 0.16 -0.09 11 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 12 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 13 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 14 1 -0.05 0.34 -0.24 0.17 -0.30 -0.19 0.13 -0.16 -0.09 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 18 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 21 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 50 51 A A A Frequencies -- 1544.9573 1672.4988 1695.3851 Red. masses -- 4.5390 9.5412 8.4344 Frc consts -- 6.3833 15.7248 14.2837 IR Inten -- 2.8020 13.5546 18.2355 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 -0.23 -0.12 -0.13 0.17 -0.21 -0.13 0.34 2 6 -0.05 0.24 0.11 0.07 0.43 -0.17 0.14 0.19 -0.31 3 6 -0.05 -0.24 0.11 0.07 -0.43 -0.17 -0.14 0.19 0.31 4 6 0.15 -0.01 -0.23 -0.12 0.13 0.17 0.21 -0.13 -0.34 5 1 -0.19 0.05 0.34 -0.04 -0.10 0.12 0.11 -0.15 -0.08 6 1 -0.13 -0.15 0.32 0.02 0.02 0.06 0.04 -0.30 0.00 7 1 -0.13 0.15 0.32 0.02 -0.02 0.06 -0.04 -0.30 0.00 8 1 -0.19 -0.05 0.34 -0.04 0.10 0.12 -0.11 -0.15 0.08 9 6 -0.06 -0.03 0.06 0.03 -0.01 -0.01 -0.07 -0.01 0.06 10 1 -0.05 -0.09 0.01 0.07 0.09 -0.06 -0.03 -0.01 0.04 11 1 -0.10 -0.13 0.07 0.10 0.08 -0.03 -0.14 -0.05 0.04 12 6 -0.06 0.03 0.06 0.03 0.01 -0.01 0.07 -0.01 -0.06 13 1 -0.10 0.13 0.07 0.10 -0.08 -0.03 0.14 -0.05 -0.04 14 1 -0.05 0.09 0.01 0.07 -0.09 -0.06 0.03 -0.01 -0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.06 0.00 0.01 -0.33 0.03 -0.02 0.01 0.00 17 6 0.01 -0.06 0.00 0.01 0.33 0.03 0.02 0.01 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 1 -0.01 0.01 0.04 0.04 -0.05 -0.21 0.05 -0.01 0.04 21 1 -0.01 -0.01 0.04 0.04 0.05 -0.21 -0.05 -0.01 -0.04 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3516 2175.7820 2985.5555 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7922 199.7939 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 -0.01 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 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 14 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 15 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 17 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 18 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 21 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 22 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 23 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0734 3078.3892 3079.2785 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2904 6.3384 2.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 10 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -0.13 0.18 11 1 0.00 0.14 0.36 0.04 0.19 0.55 -0.04 -0.18 -0.54 12 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 13 1 0.00 -0.14 0.36 0.04 -0.19 0.55 0.04 -0.18 0.53 14 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.18 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4639 3165.4313 3179.5156 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6870 10.5010 46.0262 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 -0.01 0.00 2 6 -0.01 0.01 0.01 -0.01 0.00 0.01 0.02 -0.03 -0.04 3 6 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.03 0.04 4 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 -0.01 0.00 5 1 -0.09 0.68 -0.07 -0.09 0.67 -0.07 -0.02 0.16 -0.02 6 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 -0.31 0.35 0.51 7 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 0.31 0.35 -0.51 8 1 0.09 0.68 0.07 -0.09 -0.67 -0.07 0.02 0.16 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8857 3220.1749 3226.9853 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8742 52.8143 86.2507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 6 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 7 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 8 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 -0.02 0.04 0.04 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 -0.02 -0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 0.02 -0.28 0.42 0.50 0.27 -0.42 -0.50 21 1 -0.01 -0.02 0.02 0.27 0.42 -0.50 0.27 0.42 -0.50 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.837642103.163592772.43123 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85811 0.65096 1 imaginary frequencies ignored. Zero-point vibrational energy 485715.0 (Joules/Mol) 116.08866 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.81 160.77 163.45 239.38 270.56 (Kelvin) 319.09 347.38 489.67 564.42 643.90 708.41 790.83 839.09 864.10 975.28 1004.76 1053.64 1112.68 1151.49 1153.64 1265.66 1288.90 1401.37 1411.09 1414.17 1431.80 1523.29 1525.68 1541.47 1574.12 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.44 1739.39 1784.69 1879.84 1921.74 2001.96 2002.05 2019.84 2026.15 2073.86 2129.45 2222.85 2406.35 2439.28 3020.49 3130.46 4295.54 4327.94 4429.11 4430.39 4552.95 4554.34 4574.61 4589.53 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340067D-68 -68.468436 -157.654400 Total V=0 0.421740D+17 16.625045 38.280581 Vib (Bot) 0.351669D-82 -82.453866 -189.857043 Vib (Bot) 1 0.330710D+01 0.519448 1.196073 Vib (Bot) 2 0.183228D+01 0.262991 0.605559 Vib (Bot) 3 0.180150D+01 0.255634 0.588619 Vib (Bot) 4 0.121270D+01 0.083752 0.192845 Vib (Bot) 5 0.106507D+01 0.027379 0.063042 Vib (Bot) 6 0.891234D+00 -0.050008 -0.115148 Vib (Bot) 7 0.811580D+00 -0.090669 -0.208773 Vib (Bot) 8 0.545467D+00 -0.263231 -0.606113 Vib (Bot) 9 0.456893D+00 -0.340185 -0.783306 Vib (Bot) 10 0.383949D+00 -0.415726 -0.957245 Vib (Bot) 11 0.336050D+00 -0.473596 -1.090495 Vib (Bot) 12 0.285603D+00 -0.544237 -1.253151 Vib (Bot) 13 0.260449D+00 -0.584278 -1.345349 Vib (Bot) 14 0.248477D+00 -0.604715 -1.392407 Vib (V=0) 0.436129D+03 2.639615 6.077937 Vib (V=0) 1 0.384469D+01 0.584861 1.346692 Vib (V=0) 2 0.239927D+01 0.380079 0.875165 Vib (V=0) 3 0.236960D+01 0.374675 0.862720 Vib (V=0) 4 0.181173D+01 0.258093 0.594281 Vib (V=0) 5 0.167660D+01 0.224428 0.516765 Vib (V=0) 6 0.152191D+01 0.182389 0.419965 Vib (V=0) 7 0.145324D+01 0.162337 0.373794 Vib (V=0) 8 0.123996D+01 0.093406 0.215076 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053236 0.122581 Vib (V=0) 11 0.110244D+01 0.042354 0.097523 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103542D+07 6.015115 13.850313 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000830 -0.000000692 -0.000000730 2 6 0.000000732 -0.000001154 -0.000000343 3 6 0.000000625 0.000001168 -0.000000392 4 6 0.000000693 0.000001039 -0.000001542 5 1 0.000000123 -0.000000092 -0.000000034 6 1 -0.000000305 0.000000050 0.000000018 7 1 -0.000000294 -0.000000063 0.000000028 8 1 0.000000054 0.000000133 -0.000000050 9 6 0.000000899 0.000000638 -0.000000129 10 1 0.000000100 0.000000167 -0.000000028 11 1 0.000000281 0.000000201 0.000000962 12 6 0.000000250 -0.000000988 -0.000000024 13 1 -0.000000073 -0.000000053 0.000000248 14 1 0.000000025 -0.000000170 -0.000000032 15 6 0.000000243 0.000003126 0.000001116 16 6 0.000000206 -0.000003384 0.000000870 17 6 -0.000001094 0.000003318 0.000000970 18 6 0.000000102 -0.000003326 0.000000717 19 8 -0.000002012 0.000000118 -0.000001473 20 1 -0.000001088 -0.000000353 -0.000000370 21 1 0.000000173 0.000000219 -0.000000120 22 8 -0.000000254 0.000000730 0.000000153 23 8 -0.000000215 -0.000000635 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003384 RMS 0.000001008 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002536 RMS 0.000000482 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 --- -0.06200 0.00091 0.00264 0.00657 0.00732 Eigenvalues --- 0.00816 0.00982 0.01138 0.01259 0.01490 Eigenvalues --- 0.01608 0.01775 0.02125 0.02238 0.02266 Eigenvalues --- 0.02537 0.02647 0.03223 0.03340 0.03473 Eigenvalues --- 0.03498 0.03684 0.03719 0.03777 0.04420 Eigenvalues --- 0.04545 0.04910 0.05735 0.05813 0.06193 Eigenvalues --- 0.06452 0.08530 0.10444 0.11021 0.11159 Eigenvalues --- 0.11940 0.13638 0.15132 0.16518 0.23258 Eigenvalues --- 0.28659 0.29064 0.29120 0.29639 0.32782 Eigenvalues --- 0.32840 0.34146 0.34417 0.35233 0.35552 Eigenvalues --- 0.35648 0.36190 0.36858 0.37178 0.38929 Eigenvalues --- 0.39810 0.41077 0.49396 0.53194 0.59890 Eigenvalues --- 0.66827 1.17462 1.18318 Eigenvectors required to have negative eigenvalues: R4 R11 R22 R5 R1 1 0.54644 0.54643 -0.13871 0.12428 -0.12308 R7 D83 D85 D3 D30 1 -0.12308 -0.12207 0.12207 0.11806 -0.11806 Angle between quadratic step and forces= 73.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001387 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 2.63248 0.00000 0.00000 0.00000 0.00000 2.63249 R2 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R4 4.08633 0.00000 0.00000 -0.00001 -0.00001 4.08632 R5 2.64041 0.00000 0.00000 0.00000 0.00000 2.64040 R6 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R7 2.63248 0.00000 0.00000 0.00000 0.00000 2.63249 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R11 4.08633 0.00000 0.00000 -0.00001 -0.00001 4.08632 R12 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R13 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R14 2.87798 0.00000 0.00000 0.00000 0.00000 2.87799 R15 4.21772 0.00000 0.00000 0.00003 0.00003 4.21775 R16 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R17 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R18 4.21778 0.00000 0.00000 -0.00003 -0.00003 4.21775 R19 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R20 2.66255 0.00000 0.00000 0.00001 0.00001 2.66255 R21 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R22 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R23 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R24 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R25 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R26 2.66255 0.00000 0.00000 0.00001 0.00001 2.66255 R27 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A2 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A3 1.68860 0.00000 0.00000 0.00001 0.00001 1.68861 A4 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A5 1.71109 0.00000 0.00000 0.00000 0.00000 1.71110 A6 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A7 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A8 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A9 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A10 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A11 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A12 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A13 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A14 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A15 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A16 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A17 1.71109 0.00000 0.00000 0.00000 0.00000 1.71110 A18 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A19 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A20 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A21 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A22 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A23 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A24 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A25 1.74429 0.00000 0.00000 -0.00001 -0.00001 1.74428 A26 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A27 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A28 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A29 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A30 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A31 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A32 1.74428 0.00000 0.00000 0.00000 0.00000 1.74428 A33 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A34 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A35 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A36 1.74569 0.00000 0.00000 0.00003 0.00003 1.74572 A37 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A38 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A39 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A40 2.10330 0.00000 0.00000 -0.00001 -0.00001 2.10329 A41 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A42 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A43 1.74569 0.00000 0.00000 0.00002 0.00002 1.74572 A44 1.54672 0.00000 0.00000 0.00000 0.00000 1.54671 A45 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A46 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A47 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A48 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A49 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A50 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A51 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A52 1.82552 0.00000 0.00000 0.00000 0.00000 1.82552 A53 1.82551 0.00000 0.00000 0.00001 0.00001 1.82552 D1 2.95357 0.00000 0.00000 0.00000 0.00000 2.95357 D2 -0.01846 0.00000 0.00000 0.00001 0.00001 -0.01845 D3 -0.58777 0.00000 0.00000 -0.00001 -0.00001 -0.58778 D4 2.72339 0.00000 0.00000 0.00000 0.00000 2.72339 D5 1.14987 0.00000 0.00000 0.00000 0.00000 1.14986 D6 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D7 0.56220 0.00000 0.00000 0.00000 0.00000 0.56220 D8 2.72214 0.00000 0.00000 0.00000 0.00000 2.72214 D9 -1.54485 0.00000 0.00000 0.00000 0.00000 -1.54484 D10 -2.96479 0.00000 0.00000 -0.00001 -0.00001 -2.96480 D11 -0.80485 0.00000 0.00000 -0.00001 -0.00001 -0.80486 D12 1.21135 0.00000 0.00000 -0.00001 -0.00001 1.21134 D13 -1.19445 0.00000 0.00000 0.00000 0.00000 -1.19446 D14 0.96549 0.00000 0.00000 -0.00001 -0.00001 0.96548 D15 2.98169 0.00000 0.00000 0.00000 0.00000 2.98168 D16 -1.00403 0.00000 0.00000 0.00000 0.00000 -1.00402 D17 0.94297 0.00000 0.00000 0.00002 0.00002 0.94299 D18 3.05063 0.00000 0.00000 0.00001 0.00001 3.05064 D19 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D20 -1.18029 0.00000 0.00000 0.00002 0.00002 -1.18027 D21 0.92738 0.00000 0.00000 0.00001 0.00001 0.92739 D22 1.10673 0.00000 0.00000 0.00000 0.00000 1.10674 D23 3.05373 0.00000 0.00000 0.00002 0.00002 3.05374 D24 -1.12179 0.00000 0.00000 0.00001 0.00001 -1.12178 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97274 0.00000 0.00000 0.00001 0.00001 -2.97273 D27 2.97274 0.00000 0.00000 0.00000 0.00000 2.97273 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.95357 0.00000 0.00000 0.00000 0.00000 -2.95357 D30 0.58777 0.00000 0.00000 0.00001 0.00001 0.58778 D31 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D32 0.01846 0.00000 0.00000 -0.00001 -0.00001 0.01845 D33 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D34 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D35 1.54486 0.00000 0.00000 -0.00001 -0.00001 1.54484 D36 -2.72213 0.00000 0.00000 -0.00001 -0.00001 -2.72214 D37 -0.56219 0.00000 0.00000 -0.00001 -0.00001 -0.56220 D38 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21134 D39 0.80486 0.00000 0.00000 0.00000 0.00000 0.80486 D40 2.96480 0.00000 0.00000 0.00000 0.00000 2.96480 D41 -2.98168 0.00000 0.00000 -0.00001 -0.00001 -2.98168 D42 -0.96548 0.00000 0.00000 -0.00001 -0.00001 -0.96548 D43 1.19446 0.00000 0.00000 -0.00001 -0.00001 1.19446 D44 -0.94297 0.00000 0.00000 -0.00001 -0.00001 -0.94299 D45 1.00402 0.00000 0.00000 0.00000 0.00000 1.00402 D46 -3.05064 0.00000 0.00000 0.00000 0.00000 -3.05064 D47 1.18028 0.00000 0.00000 -0.00001 -0.00001 1.18027 D48 3.12728 0.00000 0.00000 0.00000 0.00000 3.12728 D49 -0.92739 0.00000 0.00000 0.00000 0.00000 -0.92739 D50 -3.05374 0.00000 0.00000 -0.00001 -0.00001 -3.05374 D51 -1.10674 0.00000 0.00000 0.00000 0.00000 -1.10674 D52 1.12178 0.00000 0.00000 0.00000 0.00000 1.12178 D53 0.58997 0.00000 0.00000 0.00000 0.00000 0.58997 D54 2.61734 0.00000 0.00000 0.00000 0.00000 2.61735 D55 -1.60621 0.00000 0.00000 0.00000 0.00000 -1.60620 D56 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D57 -2.16125 0.00000 0.00000 0.00001 0.00001 -2.16125 D58 2.09103 0.00000 0.00000 0.00001 0.00001 2.09103 D59 -2.09104 0.00000 0.00000 0.00001 0.00001 -2.09103 D60 2.03090 0.00000 0.00000 0.00001 0.00001 2.03091 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 2.16124 0.00000 0.00000 0.00001 0.00001 2.16125 D63 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D64 -2.03091 0.00000 0.00000 0.00001 0.00001 -2.03091 D65 0.35138 0.00000 0.00000 -0.00001 -0.00001 0.35138 D66 -0.58998 0.00000 0.00000 0.00000 0.00000 -0.58997 D67 1.60620 0.00000 0.00000 0.00000 0.00000 1.60620 D68 -2.61735 0.00000 0.00000 0.00000 0.00000 -2.61735 D69 -0.35138 0.00000 0.00000 0.00000 0.00000 -0.35138 D70 1.94920 0.00000 0.00000 0.00001 0.00001 1.94921 D71 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D72 -2.68738 0.00000 0.00000 0.00003 0.00003 -2.68735 D73 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D74 3.12579 0.00000 0.00000 -0.00001 -0.00001 3.12578 D75 0.44407 0.00000 0.00000 0.00002 0.00002 0.44409 D76 0.00920 0.00000 0.00000 0.00001 0.00001 0.00921 D77 -3.12436 0.00000 0.00000 0.00001 0.00001 -3.12435 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -1.86262 0.00000 0.00000 -0.00003 -0.00003 -1.86265 D80 1.77229 0.00000 0.00000 -0.00001 -0.00001 1.77228 D81 1.86263 0.00000 0.00000 0.00003 0.00003 1.86265 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D83 -2.64827 0.00000 0.00000 0.00002 0.00002 -2.64825 D84 -1.77227 0.00000 0.00000 -0.00001 -0.00001 -1.77228 D85 2.64829 0.00000 0.00000 -0.00004 -0.00004 2.64825 D86 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D87 -0.67709 0.00000 0.00000 0.00000 0.00000 -0.67708 D88 -2.43684 0.00000 0.00000 -0.00003 -0.00003 -2.43687 D89 1.25822 0.00000 0.00000 0.00001 0.00001 1.25822 D90 -1.94921 0.00000 0.00000 -0.00001 -0.00001 -1.94921 D91 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D92 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D93 -3.12578 0.00000 0.00000 0.00001 0.00001 -3.12578 D94 2.68736 0.00000 0.00000 -0.00002 -0.00002 2.68735 D95 -0.44408 0.00000 0.00000 -0.00001 -0.00001 -0.44409 D96 0.67709 0.00000 0.00000 0.00000 0.00000 0.67708 D97 -1.25823 0.00000 0.00000 0.00000 0.00000 -1.25822 D98 2.43684 0.00000 0.00000 0.00002 0.00002 2.43687 D99 -0.00920 0.00000 0.00000 -0.00001 -0.00001 -0.00921 D100 3.12436 0.00000 0.00000 -0.00001 -0.00001 3.12435 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000061 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-1.117195D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1024 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4905 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1624 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3972 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1006 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1006 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,16) 2.1624 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1261 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1224 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(11,20) 2.2319 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1224 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1261 -DE/DX = 0.0 ! ! R18 R(13,21) 2.232 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R20 R(15,19) 1.409 -DE/DX = 0.0 ! ! R21 R(15,22) 1.2206 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R23 R(16,20) 1.0929 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R25 R(17,21) 1.0929 -DE/DX = 0.0 ! ! R26 R(18,19) 1.409 -DE/DX = 0.0 ! ! R27 R(18,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9727 -DE/DX = 0.0 ! ! A2 A(2,1,12) 119.9216 -DE/DX = 0.0 ! ! A3 A(2,1,17) 96.7499 -DE/DX = 0.0 ! ! A4 A(5,1,12) 116.2573 -DE/DX = 0.0 ! ! A5 A(5,1,17) 98.0384 -DE/DX = 0.0 ! ! A6 A(12,1,17) 94.8359 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2164 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.7315 -DE/DX = 0.0 ! ! A9 A(3,2,6) 120.3284 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.2164 -DE/DX = 0.0 ! ! A11 A(2,3,7) 120.3284 -DE/DX = 0.0 ! ! A12 A(4,3,7) 120.7315 -DE/DX = 0.0 ! ! A13 A(3,4,8) 119.9727 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.9217 -DE/DX = 0.0 ! ! A15 A(3,4,16) 96.7501 -DE/DX = 0.0 ! ! A16 A(8,4,9) 116.2572 -DE/DX = 0.0 ! ! A17 A(8,4,16) 98.0384 -DE/DX = 0.0 ! ! A18 A(9,4,16) 94.8358 -DE/DX = 0.0 ! ! A19 A(4,9,10) 107.4561 -DE/DX = 0.0 ! ! A20 A(4,9,11) 110.0824 -DE/DX = 0.0 ! ! A21 A(4,9,12) 113.56 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4388 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.0781 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9448 -DE/DX = 0.0 ! ! A25 A(9,11,20) 99.9406 -DE/DX = 0.0 ! ! A26 A(1,12,9) 113.5599 -DE/DX = 0.0 ! ! A27 A(1,12,13) 110.0826 -DE/DX = 0.0 ! ! A28 A(1,12,14) 107.456 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.9448 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.0782 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.4387 -DE/DX = 0.0 ! ! A32 A(12,13,21) 99.94 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.018 -DE/DX = 0.0 ! ! A34 A(16,15,22) 134.7615 -DE/DX = 0.0 ! ! A35 A(19,15,22) 116.2183 -DE/DX = 0.0 ! ! A36 A(4,16,15) 100.0207 -DE/DX = 0.0 ! ! A37 A(4,16,17) 107.5769 -DE/DX = 0.0 ! ! A38 A(4,16,20) 88.6199 -DE/DX = 0.0 ! ! A39 A(15,16,17) 106.9984 -DE/DX = 0.0 ! ! A40 A(15,16,20) 120.5103 -DE/DX = 0.0 ! ! A41 A(17,16,20) 126.1486 -DE/DX = 0.0 ! ! A42 A(1,17,16) 107.5771 -DE/DX = 0.0 ! ! A43 A(1,17,18) 100.0209 -DE/DX = 0.0 ! ! A44 A(1,17,21) 88.6203 -DE/DX = 0.0 ! ! A45 A(16,17,18) 106.9984 -DE/DX = 0.0 ! ! A46 A(16,17,21) 126.1488 -DE/DX = 0.0 ! ! A47 A(18,17,21) 120.5098 -DE/DX = 0.0 ! ! A48 A(17,18,19) 109.0181 -DE/DX = 0.0 ! ! A49 A(17,18,23) 134.7615 -DE/DX = 0.0 ! ! A50 A(19,18,23) 116.2182 -DE/DX = 0.0 ! ! A51 A(15,19,18) 107.9643 -DE/DX = 0.0 ! ! A52 A(11,20,16) 104.5948 -DE/DX = 0.0 ! ! A53 A(13,21,17) 104.594 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 169.2272 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -1.0576 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -33.6766 -DE/DX = 0.0 ! ! D4 D(12,1,2,6) 156.0387 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 65.8824 -DE/DX = 0.0 ! ! D6 D(17,1,2,6) -104.4023 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) 32.2117 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 155.9671 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -88.5132 -DE/DX = 0.0 ! ! D10 D(5,1,12,9) -169.8699 -DE/DX = 0.0 ! ! D11 D(5,1,12,13) -46.1144 -DE/DX = 0.0 ! ! D12 D(5,1,12,14) 69.4053 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) -68.4371 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) 55.3184 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) 170.8381 -DE/DX = 0.0 ! ! D16 D(2,1,17,16) -57.5265 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) 54.0282 -DE/DX = 0.0 ! ! D18 D(2,1,17,21) 174.7883 -DE/DX = 0.0 ! ! D19 D(5,1,17,16) -179.18 -DE/DX = 0.0 ! ! D20 D(5,1,17,18) -67.6254 -DE/DX = 0.0 ! ! D21 D(5,1,17,21) 53.1347 -DE/DX = 0.0 ! ! D22 D(12,1,17,16) 63.4111 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 174.9658 -DE/DX = 0.0 ! ! D24 D(12,1,17,21) -64.2741 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D26 D(1,2,3,7) -170.3254 -DE/DX = 0.0 ! ! D27 D(6,2,3,4) 170.3253 -DE/DX = 0.0 ! ! D28 D(6,2,3,7) -0.0001 -DE/DX = 0.0 ! ! D29 D(2,3,4,8) -169.2273 -DE/DX = 0.0 ! ! D30 D(2,3,4,9) 33.6766 -DE/DX = 0.0 ! ! D31 D(2,3,4,16) -65.8824 -DE/DX = 0.0 ! ! D32 D(7,3,4,8) 1.0574 -DE/DX = 0.0 ! ! D33 D(7,3,4,9) -156.0387 -DE/DX = 0.0 ! ! D34 D(7,3,4,16) 104.4023 -DE/DX = 0.0 ! ! D35 D(3,4,9,10) 88.5137 -DE/DX = 0.0 ! ! D36 D(3,4,9,11) -155.9666 -DE/DX = 0.0 ! ! D37 D(3,4,9,12) -32.2112 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -69.4047 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 46.115 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) 169.8704 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) -170.8374 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) -55.3177 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) 68.4377 -DE/DX = 0.0 ! ! D44 D(3,4,16,15) -54.0285 -DE/DX = 0.0 ! ! D45 D(3,4,16,17) 57.5261 -DE/DX = 0.0 ! ! D46 D(3,4,16,20) -174.789 -DE/DX = 0.0 ! ! D47 D(8,4,16,15) 67.6251 -DE/DX = 0.0 ! ! D48 D(8,4,16,17) 179.1797 -DE/DX = 0.0 ! ! D49 D(8,4,16,20) -53.1355 -DE/DX = 0.0 ! ! D50 D(9,4,16,15) -174.9662 -DE/DX = 0.0 ! ! D51 D(9,4,16,17) -63.4116 -DE/DX = 0.0 ! ! D52 D(9,4,16,20) 64.2733 -DE/DX = 0.0 ! ! D53 D(4,9,11,20) 33.8029 -DE/DX = 0.0 ! ! D54 D(10,9,11,20) 149.9627 -DE/DX = 0.0 ! ! D55 D(12,9,11,20) -92.0289 -DE/DX = 0.0 ! ! D56 D(4,9,12,1) -0.0003 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -123.8308 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 119.807 -DE/DX = 0.0 ! ! D59 D(10,9,12,1) -119.8077 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 116.3619 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0004 -DE/DX = 0.0 ! ! D62 D(11,9,12,1) 123.83 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0005 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -116.3628 -DE/DX = 0.0 ! ! D65 D(9,11,20,16) 20.1326 -DE/DX = 0.0 ! ! D66 D(1,12,13,21) -33.8031 -DE/DX = 0.0 ! ! D67 D(9,12,13,21) 92.0287 -DE/DX = 0.0 ! ! D68 D(14,12,13,21) -149.963 -DE/DX = 0.0 ! ! D69 D(12,13,21,17) -20.1326 -DE/DX = 0.0 ! ! D70 D(19,15,16,4) 111.6811 -DE/DX = 0.0 ! ! D71 D(19,15,16,17) -0.3241 -DE/DX = 0.0 ! ! D72 D(19,15,16,20) -153.9753 -DE/DX = 0.0 ! ! D73 D(22,15,16,4) -68.9005 -DE/DX = 0.0 ! ! D74 D(22,15,16,17) 179.0944 -DE/DX = 0.0 ! ! D75 D(22,15,16,20) 25.4431 -DE/DX = 0.0 ! ! D76 D(16,15,19,18) 0.5271 -DE/DX = 0.0 ! ! D77 D(22,15,19,18) -179.0126 -DE/DX = 0.0 ! ! D78 D(4,16,17,1) 0.0002 -DE/DX = 0.0 ! ! D79 D(4,16,17,18) -106.7205 -DE/DX = 0.0 ! ! D80 D(4,16,17,21) 101.5449 -DE/DX = 0.0 ! ! D81 D(15,16,17,1) 106.7206 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) -0.0001 -DE/DX = 0.0 ! ! D83 D(15,16,17,21) -151.7346 -DE/DX = 0.0 ! ! D84 D(20,16,17,1) -101.5437 -DE/DX = 0.0 ! ! D85 D(20,16,17,18) 151.7356 -DE/DX = 0.0 ! ! D86 D(20,16,17,21) 0.001 -DE/DX = 0.0 ! ! D87 D(4,16,20,11) -38.7943 -DE/DX = 0.0 ! ! D88 D(15,16,20,11) -139.6204 -DE/DX = 0.0 ! ! D89 D(17,16,20,11) 72.0905 -DE/DX = 0.0 ! ! D90 D(1,17,18,19) -111.6813 -DE/DX = 0.0 ! ! D91 D(1,17,18,23) 68.9003 -DE/DX = 0.0 ! ! D92 D(16,17,18,19) 0.3242 -DE/DX = 0.0 ! ! D93 D(16,17,18,23) -179.0943 -DE/DX = 0.0 ! ! D94 D(21,17,18,19) 153.9747 -DE/DX = 0.0 ! ! D95 D(21,17,18,23) -25.4438 -DE/DX = 0.0 ! ! D96 D(1,17,21,13) 38.7943 -DE/DX = 0.0 ! ! D97 D(16,17,21,13) -72.0911 -DE/DX = 0.0 ! ! D98 D(18,17,21,13) 139.6208 -DE/DX = 0.0 ! ! D99 D(17,18,19,15) -0.5271 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 15 14:45:58 2015.