Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9196. 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 30-Oct-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\dioxole_cyclo_endo_ts_2.c hk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-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=3900000,71=2,75=-5,140=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=4,14=-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=3900000,71=1,75=-5,135=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=1,14=-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 -1.39319 0.66563 0. C 0.24699 0.02435 -1.31856 C 0.23945 -1.34451 -1.37991 C -1.5085 -2.07583 -0.08631 C -1.03239 -1.47787 1.03879 C -0.97905 -0.04029 1.09009 H -0.20123 -2.07569 -2.0238 H -0.14367 0.80609 -1.93854 H -0.43834 0.43167 1.90521 H -1.38795 -3.14666 -0.2467 H -0.52529 -2.04345 1.81584 H -1.20752 1.73779 -0.0743 C -2.46912 0.13579 -0.91589 C -2.51814 -1.40374 -0.98041 H -2.37346 0.55928 -1.93301 H -3.4415 0.51519 -0.53182 H -2.41373 -1.74739 -2.02675 H -3.52521 -1.7496 -0.6592 C 2.01063 -0.73153 -0.04908 H 3.04921 -0.73345 -0.40268 H 1.86549 -0.77111 1.03828 O 1.35834 0.46173 -0.5632 O 1.3239 -1.8665 -0.64798 Add virtual bond connecting atoms C2 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C3 and C4 Dist= 4.34D+00. Add virtual bond connecting atoms H7 and C4 Dist= 4.42D+00. Add virtual bond connecting atoms H7 and H17 Dist= 4.23D+00. Add virtual bond connecting atoms H8 and C1 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3631 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.3106 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(1,13) 1.5091 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3703 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0715 calculate D2E/DX2 analytically ! ! R8 R(2,22) 1.4131 calculate D2E/DX2 analytically ! ! R9 R(3,4) 2.2942 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0693 calculate D2E/DX2 analytically ! ! R11 R(3,23) 1.4086 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.3602 calculate D2E/DX2 analytically ! ! R13 R(4,7) 2.3373 calculate D2E/DX2 analytically ! ! R14 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R15 R(4,14) 1.5068 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.4395 calculate D2E/DX2 analytically ! ! R17 R(5,11) 1.0867 calculate D2E/DX2 analytically ! ! R18 R(6,9) 1.0861 calculate D2E/DX2 analytically ! ! R19 R(7,17) 2.2367 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.5417 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.1059 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.1122 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.1063 calculate D2E/DX2 analytically ! ! R24 R(14,18) 1.1122 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0971 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.0977 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.4539 calculate D2E/DX2 analytically ! ! R28 R(19,23) 1.4555 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 95.8446 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 96.8227 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 93.7526 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 122.5544 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 120.7869 calculate D2E/DX2 analytically ! ! A6 A(6,1,13) 121.3422 calculate D2E/DX2 analytically ! ! A7 A(8,1,12) 77.9378 calculate D2E/DX2 analytically ! ! A8 A(8,1,13) 84.1289 calculate D2E/DX2 analytically ! ! A9 A(12,1,13) 115.1627 calculate D2E/DX2 analytically ! ! A10 A(1,2,3) 108.2963 calculate D2E/DX2 analytically ! ! A11 A(1,2,22) 100.1214 calculate D2E/DX2 analytically ! ! A12 A(3,2,8) 134.5006 calculate D2E/DX2 analytically ! ! A13 A(3,2,22) 109.7219 calculate D2E/DX2 analytically ! ! A14 A(8,2,22) 111.728 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 107.3002 calculate D2E/DX2 analytically ! ! A16 A(2,3,7) 135.4245 calculate D2E/DX2 analytically ! ! A17 A(2,3,23) 110.0407 calculate D2E/DX2 analytically ! ! A18 A(4,3,23) 100.1045 calculate D2E/DX2 analytically ! ! A19 A(7,3,23) 112.1335 calculate D2E/DX2 analytically ! ! A20 A(3,4,5) 93.4159 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 98.3953 calculate D2E/DX2 analytically ! ! A22 A(3,4,14) 91.9346 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 119.333 calculate D2E/DX2 analytically ! ! A24 A(5,4,10) 121.0067 calculate D2E/DX2 analytically ! ! A25 A(5,4,14) 121.9565 calculate D2E/DX2 analytically ! ! A26 A(7,4,10) 79.4051 calculate D2E/DX2 analytically ! ! A27 A(7,4,14) 83.2737 calculate D2E/DX2 analytically ! ! A28 A(10,4,14) 115.1627 calculate D2E/DX2 analytically ! ! A29 A(4,5,6) 118.7824 calculate D2E/DX2 analytically ! ! A30 A(4,5,11) 121.7381 calculate D2E/DX2 analytically ! ! A31 A(6,5,11) 118.4898 calculate D2E/DX2 analytically ! ! A32 A(1,6,5) 118.5173 calculate D2E/DX2 analytically ! ! A33 A(1,6,9) 121.7628 calculate D2E/DX2 analytically ! ! A34 A(5,6,9) 118.6322 calculate D2E/DX2 analytically ! ! A35 A(3,7,17) 107.9438 calculate D2E/DX2 analytically ! ! A36 A(4,7,17) 56.485 calculate D2E/DX2 analytically ! ! A37 A(1,13,14) 113.4967 calculate D2E/DX2 analytically ! ! A38 A(1,13,15) 111.2279 calculate D2E/DX2 analytically ! ! A39 A(1,13,16) 107.097 calculate D2E/DX2 analytically ! ! A40 A(14,13,15) 110.2839 calculate D2E/DX2 analytically ! ! A41 A(14,13,16) 109.1056 calculate D2E/DX2 analytically ! ! A42 A(15,13,16) 105.2242 calculate D2E/DX2 analytically ! ! A43 A(4,14,13) 113.5332 calculate D2E/DX2 analytically ! ! A44 A(4,14,17) 111.0651 calculate D2E/DX2 analytically ! ! A45 A(4,14,18) 107.2565 calculate D2E/DX2 analytically ! ! A46 A(13,14,17) 110.2911 calculate D2E/DX2 analytically ! ! A47 A(13,14,18) 109.1015 calculate D2E/DX2 analytically ! ! A48 A(17,14,18) 105.19 calculate D2E/DX2 analytically ! ! A49 A(7,17,14) 97.9149 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 116.3823 calculate D2E/DX2 analytically ! ! A51 A(20,19,22) 108.1911 calculate D2E/DX2 analytically ! ! A52 A(20,19,23) 108.2199 calculate D2E/DX2 analytically ! ! A53 A(21,19,22) 108.6965 calculate D2E/DX2 analytically ! ! A54 A(21,19,23) 108.4873 calculate D2E/DX2 analytically ! ! A55 A(22,19,23) 106.4288 calculate D2E/DX2 analytically ! ! A56 A(2,22,19) 106.7286 calculate D2E/DX2 analytically ! ! A57 A(3,23,19) 106.743 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 57.1871 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,22) -57.6516 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 179.2222 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,22) 64.3834 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -64.8659 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,22) -179.7046 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -67.5746 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,9) 100.3334 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -73.8459 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,9) 94.0622 calculate D2E/DX2 analytically ! ! D11 D(12,1,6,5) -169.1114 calculate D2E/DX2 analytically ! ! D12 D(12,1,6,9) -1.2033 calculate D2E/DX2 analytically ! ! D13 D(13,1,6,5) 30.4368 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,9) -161.6551 calculate D2E/DX2 analytically ! ! D15 D(2,1,13,14) 69.6285 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,15) -55.4292 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,16) -169.8989 calculate D2E/DX2 analytically ! ! D18 D(6,1,13,14) -29.5453 calculate D2E/DX2 analytically ! ! D19 D(6,1,13,15) -154.6031 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,16) 90.9272 calculate D2E/DX2 analytically ! ! D21 D(8,1,13,14) 95.2562 calculate D2E/DX2 analytically ! ! D22 D(8,1,13,15) -29.8016 calculate D2E/DX2 analytically ! ! D23 D(8,1,13,16) -144.2713 calculate D2E/DX2 analytically ! ! D24 D(12,1,13,14) 168.9717 calculate D2E/DX2 analytically ! ! D25 D(12,1,13,15) 43.9139 calculate D2E/DX2 analytically ! ! D26 D(12,1,13,16) -70.5558 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,4) 0.865 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,7) 92.5242 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,23) -107.1471 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,4) -96.12 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,7) -4.4608 calculate D2E/DX2 analytically ! ! D32 D(8,2,3,23) 155.8679 calculate D2E/DX2 analytically ! ! D33 D(22,2,3,4) 109.2353 calculate D2E/DX2 analytically ! ! D34 D(22,2,3,7) -159.1055 calculate D2E/DX2 analytically ! ! D35 D(22,2,3,23) 1.2232 calculate D2E/DX2 analytically ! ! D36 D(1,2,22,19) 109.2753 calculate D2E/DX2 analytically ! ! D37 D(3,2,22,19) -4.4755 calculate D2E/DX2 analytically ! ! D38 D(8,2,22,19) -165.28 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,5) -58.6496 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,10) 179.3143 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,14) 63.5274 calculate D2E/DX2 analytically ! ! D42 D(23,3,4,5) 56.1905 calculate D2E/DX2 analytically ! ! D43 D(23,3,4,10) -65.8457 calculate D2E/DX2 analytically ! ! D44 D(23,3,4,14) 178.3674 calculate D2E/DX2 analytically ! ! D45 D(2,3,7,17) -57.3145 calculate D2E/DX2 analytically ! ! D46 D(23,3,7,17) 142.6477 calculate D2E/DX2 analytically ! ! D47 D(2,3,23,19) 2.542 calculate D2E/DX2 analytically ! ! D48 D(4,3,23,19) -110.1973 calculate D2E/DX2 analytically ! ! D49 D(7,3,23,19) 167.7652 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,6) 66.0492 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,11) -102.3946 calculate D2E/DX2 analytically ! ! D52 D(7,4,5,6) 72.7082 calculate D2E/DX2 analytically ! ! D53 D(7,4,5,11) -95.7356 calculate D2E/DX2 analytically ! ! D54 D(10,4,5,6) 167.9677 calculate D2E/DX2 analytically ! ! D55 D(10,4,5,11) -0.4761 calculate D2E/DX2 analytically ! ! D56 D(14,4,5,6) -28.3724 calculate D2E/DX2 analytically ! ! D57 D(14,4,5,11) 163.1838 calculate D2E/DX2 analytically ! ! D58 D(5,4,7,17) -139.5734 calculate D2E/DX2 analytically ! ! D59 D(10,4,7,17) 100.6885 calculate D2E/DX2 analytically ! ! D60 D(14,4,7,17) -16.5453 calculate D2E/DX2 analytically ! ! D61 D(3,4,14,13) -68.7282 calculate D2E/DX2 analytically ! ! D62 D(3,4,14,17) 56.237 calculate D2E/DX2 analytically ! ! D63 D(3,4,14,18) 170.6723 calculate D2E/DX2 analytically ! ! D64 D(5,4,14,13) 26.5123 calculate D2E/DX2 analytically ! ! D65 D(5,4,14,17) 151.4775 calculate D2E/DX2 analytically ! ! D66 D(5,4,14,18) -94.0872 calculate D2E/DX2 analytically ! ! D67 D(7,4,14,13) -94.0062 calculate D2E/DX2 analytically ! ! D68 D(7,4,14,17) 30.959 calculate D2E/DX2 analytically ! ! D69 D(7,4,14,18) 145.3943 calculate D2E/DX2 analytically ! ! D70 D(10,4,14,13) -168.9389 calculate D2E/DX2 analytically ! ! D71 D(10,4,14,17) -43.9737 calculate D2E/DX2 analytically ! ! D72 D(10,4,14,18) 70.4616 calculate D2E/DX2 analytically ! ! D73 D(4,5,6,1) -0.8102 calculate D2E/DX2 analytically ! ! D74 D(4,5,6,9) -169.1023 calculate D2E/DX2 analytically ! ! D75 D(11,5,6,1) 168.0125 calculate D2E/DX2 analytically ! ! D76 D(11,5,6,9) -0.2796 calculate D2E/DX2 analytically ! ! D77 D(3,7,17,14) -33.5319 calculate D2E/DX2 analytically ! ! D78 D(4,7,17,14) 22.887 calculate D2E/DX2 analytically ! ! D79 D(1,13,14,4) 1.6549 calculate D2E/DX2 analytically ! ! D80 D(1,13,14,17) -123.7248 calculate D2E/DX2 analytically ! ! D81 D(1,13,14,18) 121.2082 calculate D2E/DX2 analytically ! ! D82 D(15,13,14,4) 127.2178 calculate D2E/DX2 analytically ! ! D83 D(15,13,14,17) 1.8381 calculate D2E/DX2 analytically ! ! D84 D(15,13,14,18) -113.2289 calculate D2E/DX2 analytically ! ! D85 D(16,13,14,4) -117.6758 calculate D2E/DX2 analytically ! ! D86 D(16,13,14,17) 116.9445 calculate D2E/DX2 analytically ! ! D87 D(16,13,14,18) 1.8775 calculate D2E/DX2 analytically ! ! D88 D(4,14,17,7) -32.6142 calculate D2E/DX2 analytically ! ! D89 D(13,14,17,7) 94.155 calculate D2E/DX2 analytically ! ! D90 D(18,14,17,7) -148.3345 calculate D2E/DX2 analytically ! ! D91 D(20,19,22,2) 121.9753 calculate D2E/DX2 analytically ! ! D92 D(21,19,22,2) -110.7959 calculate D2E/DX2 analytically ! ! D93 D(23,19,22,2) 5.8704 calculate D2E/DX2 analytically ! ! D94 D(20,19,23,3) -121.2509 calculate D2E/DX2 analytically ! ! D95 D(21,19,23,3) 111.6408 calculate D2E/DX2 analytically ! ! D96 D(22,19,23,3) -5.1653 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 -1.393189 0.665635 0.000000 2 6 0 0.246986 0.024355 -1.318555 3 6 0 0.239449 -1.344512 -1.379914 4 6 0 -1.508496 -2.075826 -0.086314 5 6 0 -1.032391 -1.477874 1.038785 6 6 0 -0.979046 -0.040287 1.090087 7 1 0 -0.201226 -2.075690 -2.023797 8 1 0 -0.143666 0.806089 -1.938537 9 1 0 -0.438339 0.431675 1.905208 10 1 0 -1.387950 -3.146657 -0.246700 11 1 0 -0.525293 -2.043448 1.815840 12 1 0 -1.207519 1.737786 -0.074303 13 6 0 -2.469123 0.135787 -0.915894 14 6 0 -2.518142 -1.403739 -0.980406 15 1 0 -2.373463 0.559278 -1.933009 16 1 0 -3.441499 0.515190 -0.531824 17 1 0 -2.413733 -1.747392 -2.026751 18 1 0 -3.525209 -1.749595 -0.659197 19 6 0 2.010633 -0.731530 -0.049081 20 1 0 3.049208 -0.733446 -0.402681 21 1 0 1.865494 -0.771107 1.038276 22 8 0 1.358337 0.461734 -0.563195 23 8 0 1.323902 -1.866504 -0.647977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.934342 1.370262 0.000000 4 C 2.745242 3.001815 2.294239 0.000000 5 C 2.409124 3.074175 2.735958 1.360173 0.000000 6 C 1.363132 2.703496 3.047399 2.409908 1.439491 7 H 3.609902 2.260188 1.069299 2.337262 3.229184 8 H 2.310619 1.071492 2.254755 3.687672 3.856263 9 H 2.143897 3.320878 3.795558 3.376234 2.179441 10 H 3.820269 3.725212 2.679613 1.089465 2.136289 11 H 3.374855 3.833622 3.359492 2.141478 1.086663 12 H 1.090643 2.568967 3.646765 3.825489 3.407360 13 C 1.509051 2.748054 3.121372 2.549949 2.913567 14 C 2.551279 3.130452 2.787010 1.506813 2.508004 15 H 2.169971 2.744166 3.279884 3.332000 3.844479 16 H 2.121566 3.803260 4.210359 3.263180 3.498988 17 H 3.312390 3.274149 2.760450 2.166245 3.373167 18 H 3.288371 4.220321 3.854371 2.121733 3.028385 19 C 3.679740 2.300734 2.298686 3.767332 3.316697 20 H 4.674877 3.043934 3.036961 4.761800 4.392203 21 H 3.709617 2.967656 2.969926 3.788245 2.982827 22 O 2.815965 1.413142 2.276283 3.858155 3.470447 23 O 3.770171 2.277009 1.408633 2.895127 2.923750 6 7 8 9 10 6 C 0.000000 7 H 3.800545 0.000000 8 H 3.253733 2.883615 0.000000 9 H 1.086064 4.666924 3.873163 0.000000 10 H 3.406426 2.390263 4.476020 4.282164 0.000000 11 H 2.178363 3.853423 4.728726 2.478262 2.493054 12 H 2.137650 4.399517 2.339917 2.493196 4.890814 13 C 2.505053 3.355806 2.627328 3.488589 3.520113 14 C 2.918006 2.628361 3.382232 4.002636 2.203048 15 H 3.382748 3.416125 2.243422 4.300337 4.189132 16 H 3.000471 4.408856 3.597105 3.868471 4.208026 17 H 3.832390 2.236733 3.417785 4.910277 2.485710 18 H 3.530535 3.607954 4.427535 4.567590 2.586467 19 C 3.273179 3.255548 3.251972 3.342118 4.173998 20 H 4.351512 3.872332 3.863090 4.341295 5.053344 21 H 2.937378 3.917851 3.922459 2.739690 4.228392 22 O 2.906669 3.317245 2.065468 3.053189 4.545629 23 O 3.414602 2.064620 3.310899 3.860813 3.025551 11 12 13 14 15 11 H 0.000000 12 H 4.282033 0.000000 13 C 3.998739 2.205974 0.000000 14 C 3.492802 3.522490 1.541657 0.000000 15 H 4.923798 2.490601 1.105902 2.186737 0.000000 16 H 4.534580 2.587418 1.112192 2.176259 1.762375 17 H 4.291778 4.172945 2.187106 1.106271 2.308925 18 H 3.900212 4.227956 2.176207 1.112194 2.877501 19 C 3.410276 4.056434 4.644547 4.672155 4.943245 20 H 4.406245 4.933006 5.609896 5.637237 5.780865 21 H 2.817680 4.120168 4.840469 4.867398 5.344831 22 O 3.934947 2.907050 3.857472 4.322169 3.976460 23 O 3.085648 4.441633 4.297440 3.884065 4.605023 16 17 18 19 20 16 H 0.000000 17 H 2.900067 0.000000 18 H 2.269908 1.762268 0.000000 19 C 5.613653 4.951582 5.661647 0.000000 20 H 6.610979 5.788732 6.657426 1.097121 0.000000 21 H 5.681897 5.353439 5.735724 1.097714 1.865196 22 O 4.800236 4.609853 5.361736 1.453851 2.076840 23 O 5.328696 3.985614 4.850533 1.455487 2.078622 21 22 23 21 H 0.000000 22 O 2.083702 0.000000 23 O 2.082466 2.330036 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982150 1.360067 0.370422 2 6 0 0.658025 0.718787 -0.948133 3 6 0 0.650488 -0.650080 -1.009492 4 6 0 -1.097457 -1.381394 0.284108 5 6 0 -0.621352 -0.783442 1.409207 6 6 0 -0.568007 0.654145 1.460509 7 1 0 0.209813 -1.381258 -1.653375 8 1 0 0.267373 1.500521 -1.568115 9 1 0 -0.027300 1.126107 2.275630 10 1 0 -0.976911 -2.452225 0.123722 11 1 0 -0.114254 -1.349016 2.186262 12 1 0 -0.796480 2.432218 0.296119 13 6 0 -2.058084 0.830219 -0.545472 14 6 0 -2.107103 -0.709307 -0.609984 15 1 0 -1.962424 1.253710 -1.562587 16 1 0 -3.030460 1.209622 -0.161402 17 1 0 -2.002694 -1.052960 -1.656329 18 1 0 -3.114170 -1.055163 -0.288775 19 6 0 2.421672 -0.037098 0.321341 20 1 0 3.460247 -0.039014 -0.032259 21 1 0 2.276533 -0.076675 1.408698 22 8 0 1.769376 1.156166 -0.192773 23 8 0 1.734941 -1.172072 -0.277555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9460065 1.0704197 0.9817176 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.4957872928 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.121048307012E-01 A.U. after 17 cycles NFock= 16 Conv=0.21D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.02D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.20D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.28D-04 Max=8.89D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.30D-04 Max=2.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.63D-05 Max=3.88D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=6.24D-06 Max=8.40D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.65D-06 Max=2.35D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 68 RMS=3.50D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 34 RMS=7.32D-08 Max=7.01D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 1 RMS=1.03D-08 Max=7.88D-08 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.08D-09 Max=7.88D-09 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16847 -1.08666 -1.05843 -0.96623 -0.95444 Alpha occ. eigenvalues -- -0.95022 -0.87159 -0.80395 -0.79246 -0.76323 Alpha occ. eigenvalues -- -0.65943 -0.63343 -0.62352 -0.59919 -0.58268 Alpha occ. eigenvalues -- -0.56878 -0.55652 -0.53148 -0.50788 -0.49833 Alpha occ. eigenvalues -- -0.49174 -0.48448 -0.46390 -0.46207 -0.44493 Alpha occ. eigenvalues -- -0.43122 -0.42302 -0.39167 -0.31443 -0.30101 Alpha virt. eigenvalues -- 0.01724 0.02903 0.06076 0.08269 0.08571 Alpha virt. eigenvalues -- 0.11141 0.14350 0.14857 0.16294 0.17178 Alpha virt. eigenvalues -- 0.17295 0.18213 0.18406 0.18888 0.19137 Alpha virt. eigenvalues -- 0.20610 0.20842 0.20978 0.21262 0.21733 Alpha virt. eigenvalues -- 0.22073 0.22654 0.23073 0.23469 0.24103 Alpha virt. eigenvalues -- 0.24182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.102329 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.003166 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.007197 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.116923 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.161909 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.175877 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.816585 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.817512 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856435 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866207 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.857312 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866264 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.263689 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.259865 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.870864 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857012 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870952 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857499 19 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.787995 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.872729 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873574 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.422207 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.415897 Mulliken charges: 1 1 C -0.102329 2 C -0.003166 3 C -0.007197 4 C -0.116923 5 C -0.161909 6 C -0.175877 7 H 0.183415 8 H 0.182488 9 H 0.143565 10 H 0.133793 11 H 0.142688 12 H 0.133736 13 C -0.263689 14 C -0.259865 15 H 0.129136 16 H 0.142988 17 H 0.129048 18 H 0.142501 19 C 0.212005 20 H 0.127271 21 H 0.126426 22 O -0.422207 23 O -0.415897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031407 2 C 0.179322 3 C 0.176218 4 C 0.016869 5 C -0.019221 6 C -0.032312 13 C 0.008435 14 C 0.011683 19 C 0.465702 22 O -0.422207 23 O -0.415897 APT charges: 1 1 C -0.102329 2 C -0.003166 3 C -0.007197 4 C -0.116923 5 C -0.161909 6 C -0.175877 7 H 0.183415 8 H 0.182488 9 H 0.143565 10 H 0.133793 11 H 0.142688 12 H 0.133736 13 C -0.263689 14 C -0.259865 15 H 0.129136 16 H 0.142988 17 H 0.129048 18 H 0.142501 19 C 0.212005 20 H 0.127271 21 H 0.126426 22 O -0.422207 23 O -0.415897 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031407 2 C 0.179322 3 C 0.176218 4 C 0.016869 5 C -0.019221 6 C -0.032312 13 C 0.008435 14 C 0.011683 19 C 0.465702 22 O -0.422207 23 O -0.415897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1236 Y= 0.0548 Z= -0.8064 Tot= 1.3841 N-N= 3.814957872928D+02 E-N=-6.867141987946D+02 KE=-3.753083238796D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 47.188 0.213 80.723 11.364 1.050 62.586 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 -0.018484857 0.007239745 0.014904193 2 6 0.018476108 -0.007260020 -0.014876569 3 6 0.015791194 0.006605732 -0.011696485 4 6 -0.015823724 -0.006630855 0.011607477 5 6 0.000025489 0.000031591 0.000055650 6 6 -0.000024791 0.000032347 -0.000038708 7 1 0.000010497 -0.000008005 0.000007483 8 1 0.000008698 0.000002579 0.000001914 9 1 -0.000005905 -0.000000256 -0.000010612 10 1 0.000006088 0.000003867 -0.000007525 11 1 -0.000006047 0.000002567 0.000003025 12 1 0.000005690 -0.000019186 0.000003385 13 6 0.000009120 -0.000015649 0.000022382 14 6 -0.000001436 0.000006646 0.000016913 15 1 0.000002958 0.000004299 -0.000000350 16 1 -0.000001096 0.000006479 0.000006367 17 1 0.000004220 -0.000005920 -0.000004148 18 1 0.000002568 -0.000005145 -0.000000207 19 6 -0.000016997 0.000003737 0.000006323 20 1 0.000009021 -0.000000765 -0.000006776 21 1 0.000005842 -0.000000155 -0.000008459 22 8 0.000001259 0.000004840 0.000016522 23 8 0.000006103 0.000001526 -0.000001794 ------------------------------------------------------------------- Cartesian Forces: Max 0.018484857 RMS 0.005504325 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016398532 RMS 0.001943471 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 --- -0.01120 0.00074 0.00279 0.00498 0.00531 Eigenvalues --- 0.00782 0.00853 0.00901 0.01138 0.01215 Eigenvalues --- 0.01391 0.01502 0.01762 0.01839 0.02110 Eigenvalues --- 0.02330 0.02438 0.02472 0.02699 0.02801 Eigenvalues --- 0.03430 0.04188 0.04740 0.04979 0.05208 Eigenvalues --- 0.05259 0.05670 0.05697 0.06554 0.06789 Eigenvalues --- 0.07116 0.07569 0.08540 0.08931 0.09910 Eigenvalues --- 0.10221 0.10433 0.10702 0.12516 0.19441 Eigenvalues --- 0.21365 0.22126 0.22932 0.23652 0.23967 Eigenvalues --- 0.24850 0.25114 0.25157 0.26286 0.26628 Eigenvalues --- 0.26876 0.27613 0.28118 0.29901 0.30632 Eigenvalues --- 0.32219 0.32520 0.35451 0.36759 0.42223 Eigenvalues --- 0.54505 0.55465 0.62945 Eigenvectors required to have negative eigenvalues: R1 R9 D32 D30 D34 1 0.49616 0.43595 0.24259 0.22181 -0.20490 D38 D28 R13 D13 D49 1 -0.17654 -0.17290 0.16024 -0.14432 0.14219 RFO step: Lambda0=1.646505025D-02 Lambda=-5.14114006D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.02887132 RMS(Int)= 0.00156848 Iteration 2 RMS(Cart)= 0.00132749 RMS(Int)= 0.00089615 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00089614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15740 0.01640 0.00000 -0.15633 -0.15701 4.00039 R2 2.57595 0.00083 0.00000 0.02488 0.02520 2.60115 R3 4.36644 0.00740 0.00000 0.03470 0.03514 4.40157 R4 2.06102 -0.00002 0.00000 -0.00002 -0.00002 2.06100 R5 2.85169 0.00026 0.00000 0.00513 0.00530 2.85700 R6 2.58942 -0.00188 0.00000 0.02384 0.02395 2.61337 R7 2.02483 -0.00164 0.00000 0.00072 0.00136 2.02619 R8 2.67045 0.00022 0.00000 0.00522 0.00554 2.67599 R9 4.33548 0.01335 0.00000 -0.16194 -0.16345 4.17203 R10 2.02068 -0.00058 0.00000 0.00028 0.00111 2.02179 R11 2.66193 0.00023 0.00000 -0.00043 -0.00019 2.66174 R12 2.57035 0.00077 0.00000 0.02254 0.02279 2.59314 R13 4.41679 0.00650 0.00000 0.01113 0.01143 4.42821 R14 2.05879 0.00000 0.00000 -0.00099 -0.00099 2.05780 R15 2.84746 -0.00061 0.00000 0.00382 0.00311 2.85058 R16 2.72024 0.00167 0.00000 -0.02742 -0.02680 2.69344 R17 2.05350 0.00000 0.00000 -0.00051 -0.00051 2.05298 R18 2.05236 -0.00001 0.00000 -0.00097 -0.00097 2.05139 R19 4.22681 0.00154 0.00000 0.08621 0.08695 4.31377 R20 2.91331 0.00085 0.00000 0.00266 0.00279 2.91610 R21 2.08985 0.00000 0.00000 -0.00157 -0.00157 2.08828 R22 2.10174 0.00001 0.00000 -0.00133 -0.00133 2.10041 R23 2.09055 0.00016 0.00000 -0.00106 -0.00131 2.08924 R24 2.10174 0.00000 0.00000 -0.00124 -0.00124 2.10050 R25 2.07326 0.00001 0.00000 -0.00009 -0.00009 2.07317 R26 2.07438 -0.00001 0.00000 0.00057 0.00057 2.07495 R27 2.74738 -0.00052 0.00000 -0.00397 -0.00460 2.74278 R28 2.75047 -0.00053 0.00000 -0.00118 -0.00190 2.74857 A1 1.67280 0.00048 0.00000 0.05534 0.05679 1.72959 A2 1.68988 -0.00012 0.00000 0.01023 0.00961 1.69949 A3 1.63629 -0.00069 0.00000 0.03007 0.03054 1.66683 A4 2.13898 -0.00114 0.00000 0.05837 0.05779 2.19677 A5 2.10813 0.00042 0.00000 -0.00938 -0.01072 2.09741 A6 2.11782 -0.00066 0.00000 -0.02609 -0.02918 2.08864 A7 1.36027 0.00040 0.00000 0.00918 0.00951 1.36978 A8 1.46833 0.00068 0.00000 0.02887 0.03028 1.49860 A9 2.00997 0.00033 0.00000 0.00370 0.00254 2.01250 A10 1.89013 -0.00091 0.00000 0.00635 0.00544 1.89557 A11 1.74745 0.00186 0.00000 0.02495 0.02517 1.77262 A12 2.34748 0.00236 0.00000 -0.02591 -0.02965 2.31783 A13 1.91501 0.00007 0.00000 -0.00805 -0.00873 1.90628 A14 1.95002 -0.00119 0.00000 -0.01759 -0.02268 1.92734 A15 1.87274 0.00000 0.00000 -0.00038 -0.00048 1.87226 A16 2.36360 0.00063 0.00000 -0.02277 -0.02629 2.33732 A17 1.92057 -0.00006 0.00000 -0.00389 -0.00416 1.91642 A18 1.74715 0.00145 0.00000 0.02077 0.02054 1.76769 A19 1.95710 -0.00003 0.00000 -0.00627 -0.00924 1.94786 A20 1.63041 0.00100 0.00000 0.05724 0.05874 1.68915 A21 1.71732 -0.00062 0.00000 -0.00997 -0.01083 1.70650 A22 1.60456 -0.00057 0.00000 0.02830 0.02857 1.63314 A23 2.08275 -0.00004 0.00000 0.06587 0.06607 2.14882 A24 2.11197 0.00052 0.00000 -0.00529 -0.00584 2.10613 A25 2.12854 -0.00066 0.00000 -0.02196 -0.02464 2.10391 A26 1.38588 0.00023 0.00000 -0.00872 -0.00827 1.37761 A27 1.45340 -0.00017 0.00000 0.02051 0.02068 1.47408 A28 2.00997 0.00016 0.00000 0.00585 0.00549 2.01546 A29 2.07314 0.00013 0.00000 -0.00958 -0.01085 2.06229 A30 2.12473 -0.00006 0.00000 -0.00685 -0.00621 2.11852 A31 2.06804 -0.00004 0.00000 0.01447 0.01502 2.08305 A32 2.06852 0.00034 0.00000 -0.01049 -0.01170 2.05681 A33 2.12516 -0.00017 0.00000 -0.00674 -0.00620 2.11896 A34 2.07052 -0.00017 0.00000 0.01492 0.01548 2.08600 A35 1.88397 0.00213 0.00000 -0.05512 -0.05629 1.82768 A36 0.98585 -0.00142 0.00000 -0.01059 -0.01093 0.97492 A37 1.98089 0.00015 0.00000 -0.01139 -0.01270 1.96819 A38 1.94129 -0.00004 0.00000 0.00307 0.00341 1.94471 A39 1.86919 -0.00006 0.00000 0.00203 0.00245 1.87164 A40 1.92482 -0.00004 0.00000 0.00410 0.00475 1.92957 A41 1.90425 -0.00005 0.00000 -0.00024 -0.00010 1.90415 A42 1.83651 0.00003 0.00000 0.00343 0.00320 1.83971 A43 1.98153 0.00091 0.00000 -0.01019 -0.01081 1.97072 A44 1.93845 -0.00073 0.00000 0.00038 0.00035 1.93881 A45 1.87198 -0.00032 0.00000 0.00222 0.00223 1.87421 A46 1.92494 0.00006 0.00000 0.00501 0.00539 1.93033 A47 1.90418 -0.00031 0.00000 -0.00031 -0.00014 1.90404 A48 1.83591 0.00033 0.00000 0.00386 0.00396 1.83987 A49 1.70894 0.00178 0.00000 -0.00867 -0.00887 1.70007 A50 2.03125 -0.00001 0.00000 -0.00053 -0.00053 2.03072 A51 1.88829 0.00031 0.00000 0.00035 0.00051 1.88880 A52 1.88879 0.00039 0.00000 -0.00025 -0.00005 1.88875 A53 1.89711 -0.00007 0.00000 0.00145 0.00159 1.89870 A54 1.89346 -0.00015 0.00000 -0.00085 -0.00076 1.89270 A55 1.85753 -0.00052 0.00000 -0.00016 -0.00081 1.85672 A56 1.86276 0.00026 0.00000 0.00446 0.00507 1.86783 A57 1.86302 0.00032 0.00000 0.00399 0.00443 1.86744 D1 0.99810 -0.00018 0.00000 -0.01062 -0.01107 0.98703 D2 -1.00621 -0.00077 0.00000 -0.01506 -0.01483 -1.02104 D3 3.12802 0.00032 0.00000 -0.00689 -0.00689 3.12113 D4 1.12370 -0.00027 0.00000 -0.01133 -0.01065 1.11306 D5 -1.13212 0.00053 0.00000 0.00317 0.00261 -1.12951 D6 -3.13644 -0.00006 0.00000 -0.00127 -0.00115 -3.13759 D7 -1.17940 0.00031 0.00000 0.03992 0.04018 -1.13922 D8 1.75115 0.00028 0.00000 0.02905 0.02924 1.78039 D9 -1.28885 0.00015 0.00000 0.03938 0.03946 -1.24940 D10 1.64169 0.00011 0.00000 0.02851 0.02852 1.67021 D11 -2.95155 0.00006 0.00000 -0.00490 -0.00438 -2.95593 D12 -0.02100 0.00003 0.00000 -0.01577 -0.01532 -0.03632 D13 0.53122 -0.00033 0.00000 0.10547 0.10477 0.63600 D14 -2.82141 -0.00036 0.00000 0.09461 0.09383 -2.72758 D15 1.21525 0.00042 0.00000 -0.02136 -0.02061 1.19463 D16 -0.96742 0.00039 0.00000 -0.02043 -0.01982 -0.98724 D17 -2.96530 0.00041 0.00000 -0.02725 -0.02680 -2.99210 D18 -0.51566 0.00040 0.00000 -0.10136 -0.10051 -0.61617 D19 -2.69833 0.00036 0.00000 -0.10044 -0.09972 -2.79805 D20 1.58698 0.00039 0.00000 -0.10725 -0.10670 1.48028 D21 1.66253 -0.00072 0.00000 -0.01927 -0.02009 1.64244 D22 -0.52014 -0.00076 0.00000 -0.01835 -0.01930 -0.53944 D23 -2.51801 -0.00074 0.00000 -0.02516 -0.02628 -2.54429 D24 2.94911 0.00000 0.00000 0.00521 0.00562 2.95473 D25 0.76644 -0.00003 0.00000 0.00614 0.00641 0.77285 D26 -1.23143 -0.00001 0.00000 -0.00068 -0.00057 -1.23200 D27 0.01510 -0.00039 0.00000 -0.00305 -0.00325 0.01185 D28 1.61485 -0.00415 0.00000 0.10604 0.10525 1.72010 D29 -1.87007 -0.00204 0.00000 -0.02511 -0.02486 -1.89493 D30 -1.67761 0.00459 0.00000 -0.13160 -0.13053 -1.80814 D31 -0.07786 0.00083 0.00000 -0.02251 -0.02203 -0.09989 D32 2.72041 0.00294 0.00000 -0.15366 -0.15215 2.56826 D33 1.90652 0.00136 0.00000 0.02524 0.02453 1.93105 D34 -2.77691 -0.00240 0.00000 0.13433 0.13303 -2.64388 D35 0.02135 -0.00029 0.00000 0.00318 0.00292 0.02427 D36 1.90721 0.00042 0.00000 -0.00596 -0.00688 1.90033 D37 -0.07811 0.00054 0.00000 -0.02196 -0.02170 -0.09981 D38 -2.88468 -0.00280 0.00000 0.09969 0.09947 -2.78521 D39 -1.02363 0.00068 0.00000 0.01771 0.01806 -1.00557 D40 3.12962 0.00003 0.00000 0.01264 0.01302 -3.14054 D41 1.10876 0.00004 0.00000 0.00267 0.00357 1.11233 D42 0.98071 0.00123 0.00000 0.02214 0.02215 1.00286 D43 -1.14922 0.00058 0.00000 0.01707 0.01711 -1.13212 D44 3.11310 0.00059 0.00000 0.00711 0.00766 3.12076 D45 -1.00033 0.00217 0.00000 -0.11534 -0.11270 -1.11302 D46 2.48967 0.00003 0.00000 0.01750 0.01848 2.50815 D47 0.04437 -0.00010 0.00000 0.01672 0.01681 0.06118 D48 -1.92331 -0.00075 0.00000 0.00873 0.00911 -1.91419 D49 2.92805 0.00163 0.00000 -0.08547 -0.08633 2.84172 D50 1.15278 0.00032 0.00000 -0.03142 -0.03150 1.12128 D51 -1.78712 0.00016 0.00000 -0.02179 -0.02188 -1.80900 D52 1.26900 -0.00030 0.00000 -0.03669 -0.03743 1.23157 D53 -1.67090 -0.00046 0.00000 -0.02706 -0.02781 -1.69871 D54 2.93159 0.00031 0.00000 -0.00831 -0.00854 2.92305 D55 -0.00831 0.00015 0.00000 0.00131 0.00108 -0.00723 D56 -0.49519 0.00043 0.00000 -0.09862 -0.09784 -0.59303 D57 2.84810 0.00027 0.00000 -0.08899 -0.08822 2.75988 D58 -2.43601 0.00046 0.00000 0.00093 0.00033 -2.43569 D59 1.75735 -0.00026 0.00000 0.00478 0.00382 1.76117 D60 -0.28877 -0.00043 0.00000 0.00224 0.00188 -0.28689 D61 -1.19953 -0.00098 0.00000 0.00878 0.00796 -1.19158 D62 0.98152 -0.00078 0.00000 0.00789 0.00710 0.98862 D63 2.97879 -0.00095 0.00000 0.01393 0.01326 2.99205 D64 0.46273 -0.00022 0.00000 0.09226 0.09160 0.55432 D65 2.64378 -0.00002 0.00000 0.09138 0.09073 2.73452 D66 -1.64213 -0.00018 0.00000 0.09742 0.09690 -1.54524 D67 -1.64072 0.00010 0.00000 0.00479 0.00535 -1.63537 D68 0.54034 0.00030 0.00000 0.00390 0.00449 0.54482 D69 2.53761 0.00013 0.00000 0.00994 0.01065 2.54826 D70 -2.94854 -0.00004 0.00000 0.00549 0.00529 -2.94325 D71 -0.76749 0.00016 0.00000 0.00460 0.00443 -0.76306 D72 1.22979 0.00000 0.00000 0.01064 0.01059 1.24038 D73 -0.01414 -0.00010 0.00000 -0.00339 -0.00359 -0.01773 D74 -2.95139 -0.00007 0.00000 0.00967 0.00972 -2.94167 D75 2.93237 0.00005 0.00000 -0.01508 -0.01542 2.91696 D76 -0.00488 0.00009 0.00000 -0.00202 -0.00210 -0.00698 D77 -0.58524 -0.00172 0.00000 0.07762 0.07733 -0.50791 D78 0.39945 0.00058 0.00000 -0.00189 -0.00152 0.39793 D79 0.02888 -0.00009 0.00000 0.00533 0.00535 0.03423 D80 -2.15941 0.00014 0.00000 0.00861 0.00885 -2.15056 D81 2.11548 -0.00012 0.00000 0.00136 0.00115 2.11663 D82 2.22037 -0.00006 0.00000 0.00397 0.00396 2.22433 D83 0.03208 0.00017 0.00000 0.00725 0.00745 0.03953 D84 -1.97622 -0.00009 0.00000 0.00000 -0.00024 -1.97646 D85 -2.05383 -0.00008 0.00000 0.01024 0.01041 -2.04342 D86 2.04107 0.00015 0.00000 0.01351 0.01390 2.05497 D87 0.03277 -0.00011 0.00000 0.00627 0.00621 0.03897 D88 -0.56923 -0.00117 0.00000 0.00650 0.00592 -0.56331 D89 1.64332 -0.00048 0.00000 -0.00275 -0.00388 1.63943 D90 -2.58893 -0.00063 0.00000 0.00155 0.00090 -2.58803 D91 2.12887 -0.00028 0.00000 0.03150 0.03136 2.16023 D92 -1.93375 -0.00013 0.00000 0.03206 0.03210 -1.90165 D93 0.10246 -0.00062 0.00000 0.03170 0.03158 0.13404 D94 -2.11623 0.00016 0.00000 -0.02989 -0.02981 -2.14604 D95 1.94850 0.00001 0.00000 -0.02851 -0.02861 1.91989 D96 -0.09015 0.00045 0.00000 -0.02969 -0.02966 -0.11981 Item Value Threshold Converged? Maximum Force 0.016399 0.000450 NO RMS Force 0.001943 0.000300 NO Maximum Displacement 0.141423 0.001800 NO RMS Displacement 0.029412 0.001200 NO Predicted change in Energy= 6.731357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353644 0.653459 -0.028295 2 6 0 0.219595 0.028970 -1.299618 3 6 0 0.212764 -1.352435 -1.364311 4 6 0 -1.462484 -2.059051 -0.111963 5 6 0 -1.053015 -1.466239 1.055913 6 6 0 -1.005425 -0.042642 1.106984 7 1 0 -0.172109 -2.060510 -2.067987 8 1 0 -0.095819 0.791907 -1.983784 9 1 0 -0.513177 0.446462 1.941779 10 1 0 -1.324593 -3.127504 -0.270662 11 1 0 -0.589543 -2.043391 1.851108 12 1 0 -1.167753 1.726234 -0.092151 13 6 0 -2.467061 0.136798 -0.910949 14 6 0 -2.509830 -1.404288 -0.977876 15 1 0 -2.409805 0.567864 -1.926865 16 1 0 -3.424139 0.509069 -0.485713 17 1 0 -2.433291 -1.750434 -2.025075 18 1 0 -3.502330 -1.756269 -0.622106 19 6 0 2.006169 -0.736601 -0.059837 20 1 0 3.045531 -0.740277 -0.410950 21 1 0 1.858870 -0.778736 1.027439 22 8 0 1.357851 0.456059 -0.573510 23 8 0 1.318965 -1.868529 -0.661510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.116915 0.000000 3 C 2.874401 1.382936 0.000000 4 C 2.715982 2.932533 2.207744 0.000000 5 C 2.399792 3.066547 2.733610 1.372233 0.000000 6 C 1.376470 2.701395 3.050711 2.400133 1.425307 7 H 3.594717 2.260476 1.069887 2.343309 3.299682 8 H 2.329213 1.072213 2.253258 3.674160 3.905791 9 H 2.151842 3.349315 3.833178 3.375890 2.175916 10 H 3.788834 3.661502 2.590444 1.088940 2.143211 11 H 3.374759 3.857001 3.385267 2.148469 1.086391 12 H 1.090633 2.502682 3.605887 3.796793 3.394569 13 C 1.511858 2.716765 3.099163 2.543484 2.904789 14 C 2.544168 3.099598 2.750370 1.508461 2.502487 15 H 2.174252 2.756373 3.298770 3.330461 3.856866 16 H 2.125331 3.764271 4.179018 3.253156 3.449736 17 H 3.306277 3.275725 2.756196 2.167420 3.387981 18 H 3.282720 4.183160 3.809969 2.124358 2.983121 19 C 3.636152 2.305428 2.301566 3.712565 3.337046 20 H 4.630515 3.060619 3.050936 4.706459 4.413251 21 H 3.672328 2.958852 2.959605 3.737490 2.992080 22 O 2.772802 1.416073 2.281938 3.806979 3.487480 23 O 3.728836 2.283921 1.408532 2.841611 2.955954 6 7 8 9 10 6 C 0.000000 7 H 3.853134 0.000000 8 H 3.328168 2.854679 0.000000 9 H 1.085548 4.741251 3.962773 0.000000 10 H 3.393545 2.386854 4.450444 4.280949 0.000000 11 H 2.174781 3.941300 4.794692 2.492673 2.493493 12 H 2.143174 4.385734 2.366493 2.490614 4.859551 13 C 2.498125 3.381376 2.683828 3.471544 3.517225 14 C 2.909287 2.661561 3.415051 3.992028 2.207807 15 H 3.398417 3.454786 2.325504 4.310261 4.192426 16 H 2.948091 4.436443 3.660865 3.790823 4.204641 17 H 3.842544 2.282746 3.453836 4.924340 2.490682 18 H 3.487234 3.643281 4.466731 4.512269 2.597371 19 C 3.303445 3.245042 3.233614 3.428296 4.105464 20 H 4.381902 3.852532 3.832685 4.428102 4.981618 21 H 2.958436 3.917841 3.918570 2.822008 4.163677 22 O 2.942420 3.302629 2.053003 3.134887 4.486551 23 O 3.444448 2.058722 3.290583 3.936120 2.954010 11 12 13 14 15 11 H 0.000000 12 H 4.280263 0.000000 13 C 3.988390 2.210189 0.000000 14 C 3.478376 3.519353 1.543132 0.000000 15 H 4.940150 2.500138 1.105071 2.190883 0.000000 16 H 4.473334 2.593773 1.111490 2.176952 1.763306 17 H 4.302328 4.174327 2.191817 1.105577 2.320497 18 H 3.831913 4.225983 2.176905 1.111539 2.880556 19 C 3.478093 4.017509 4.636486 4.656484 4.968727 20 H 4.475352 4.892553 5.604278 5.623553 5.811190 21 H 2.876197 4.085192 4.827963 4.847487 5.363098 22 O 3.989783 2.867704 3.853017 4.310841 4.004909 23 O 3.160099 4.407976 4.291567 3.869790 4.630427 16 17 18 19 20 16 H 0.000000 17 H 2.908052 0.000000 18 H 2.270787 1.763859 0.000000 19 C 5.587603 4.959720 5.630224 0.000000 20 H 6.589620 5.800286 6.629579 1.097072 0.000000 21 H 5.644311 5.355808 5.693771 1.098017 1.865102 22 O 4.783089 4.620434 5.340235 1.451418 2.075069 23 O 5.308569 3.994080 4.822762 1.454483 2.077683 21 22 23 21 H 0.000000 22 O 2.082973 0.000000 23 O 2.081272 2.326577 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948549 1.347628 0.325968 2 6 0 0.635063 0.718094 -0.929895 3 6 0 0.633573 -0.663825 -0.982897 4 6 0 -1.047177 -1.365869 0.264640 5 6 0 -0.647355 -0.761710 1.430041 6 6 0 -0.605171 0.662431 1.469326 7 1 0 0.255767 -1.379222 -1.682989 8 1 0 0.321344 1.474063 -1.622523 9 1 0 -0.120056 1.160366 2.303076 10 1 0 -0.904458 -2.435121 0.115907 11 1 0 -0.186960 -1.330426 2.233063 12 1 0 -0.766077 2.420490 0.254198 13 6 0 -2.054409 0.819485 -0.559387 14 6 0 -2.091251 -0.722258 -0.613498 15 1 0 -1.992148 1.242136 -1.578539 16 1 0 -3.015527 1.191876 -0.143472 17 1 0 -2.006735 -1.076981 -1.657208 18 1 0 -3.084761 -1.074804 -0.261123 19 6 0 2.416331 -0.030479 0.327770 20 1 0 3.457940 -0.033365 -0.016628 21 1 0 2.262183 -0.063937 1.414398 22 8 0 1.767088 1.155434 -0.200158 23 8 0 1.737057 -1.169941 -0.268663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9525499 1.0773256 0.9907337 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0277881097 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\dioxole_cyclo_endo_ts_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004420 0.002757 -0.001478 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.620875925677E-02 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9998 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 -0.011175541 0.006057855 0.004495340 2 6 0.009376183 0.002061905 -0.005615726 3 6 0.006951337 -0.002292879 -0.004891467 4 6 -0.009306359 -0.005132444 0.002977599 5 6 0.002957390 0.005747183 0.002832705 6 6 0.003007154 -0.006294084 0.002220419 7 1 -0.000518147 -0.000357247 -0.000847386 8 1 -0.001581584 0.000403651 -0.000908243 9 1 -0.000109195 -0.000180290 0.000155021 10 1 -0.000049717 -0.000186655 -0.000051873 11 1 -0.000126803 0.000181485 0.000184950 12 1 0.000196218 0.000153776 -0.000330781 13 6 0.000299395 -0.000633771 -0.000606692 14 6 -0.000079508 0.000486637 -0.000570948 15 1 0.000173747 -0.000150295 0.000004817 16 1 -0.000101376 0.000090835 -0.000188024 17 1 -0.000156668 0.000280634 -0.000115006 18 1 -0.000137517 -0.000062357 -0.000224350 19 6 -0.000215035 -0.000006790 0.000712925 20 1 -0.000025929 -0.000017675 -0.000066668 21 1 0.000058657 0.000032867 0.000022573 22 8 0.000315369 0.000201418 0.000592423 23 8 0.000247929 -0.000383759 0.000218392 ------------------------------------------------------------------- Cartesian Forces: Max 0.011175541 RMS 0.002988416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006421395 RMS 0.001023674 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 --- -0.02670 0.00075 0.00281 0.00498 0.00545 Eigenvalues --- 0.00817 0.00855 0.00949 0.01139 0.01253 Eigenvalues --- 0.01391 0.01503 0.01762 0.01845 0.02111 Eigenvalues --- 0.02350 0.02438 0.02471 0.02703 0.02800 Eigenvalues --- 0.03443 0.04218 0.04853 0.04975 0.05196 Eigenvalues --- 0.05246 0.05669 0.05721 0.06553 0.06779 Eigenvalues --- 0.07114 0.07566 0.08540 0.08929 0.09889 Eigenvalues --- 0.10214 0.10429 0.10681 0.12500 0.19424 Eigenvalues --- 0.21325 0.22104 0.22893 0.23644 0.23962 Eigenvalues --- 0.24835 0.25114 0.25156 0.26283 0.26625 Eigenvalues --- 0.26873 0.27609 0.28115 0.29892 0.30626 Eigenvalues --- 0.32207 0.32508 0.35436 0.36582 0.42198 Eigenvalues --- 0.54485 0.55419 0.62718 Eigenvectors required to have negative eigenvalues: R1 R9 D32 D30 D34 1 -0.51020 -0.45140 -0.23343 -0.21549 0.20303 D38 D28 R13 D49 R3 1 0.18086 0.17556 -0.15545 -0.14698 -0.14077 RFO step: Lambda0=2.695562003D-03 Lambda=-9.00358065D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01889134 RMS(Int)= 0.00099242 Iteration 2 RMS(Cart)= 0.00072419 RMS(Int)= 0.00059658 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00059658 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00039 0.00642 0.00000 -0.09982 -0.09994 3.90045 R2 2.60115 0.00464 0.00000 0.02999 0.03008 2.63123 R3 4.40157 0.00321 0.00000 0.02281 0.02335 4.42493 R4 2.06100 0.00020 0.00000 -0.00009 -0.00009 2.06091 R5 2.85700 0.00068 0.00000 0.00278 0.00311 2.86010 R6 2.61337 0.00327 0.00000 0.03488 0.03500 2.64837 R7 2.02619 0.00018 0.00000 0.00522 0.00539 2.03157 R8 2.67599 0.00046 0.00000 0.00086 0.00093 2.67692 R9 4.17203 0.00526 0.00000 -0.12746 -0.12876 4.04328 R10 2.02179 0.00030 0.00000 0.00344 0.00421 2.02601 R11 2.66174 0.00033 0.00000 0.00044 0.00056 2.66230 R12 2.59314 0.00451 0.00000 0.02871 0.02862 2.62176 R13 4.42821 0.00292 0.00000 0.03912 0.03938 4.46759 R14 2.05780 0.00018 0.00000 -0.00061 -0.00061 2.05718 R15 2.85058 0.00063 0.00000 0.00228 0.00157 2.85215 R16 2.69344 -0.00297 0.00000 -0.03960 -0.03961 2.65383 R17 2.05298 -0.00002 0.00000 -0.00008 -0.00008 2.05291 R18 2.05139 -0.00001 0.00000 -0.00020 -0.00020 2.05119 R19 4.31377 0.00096 0.00000 0.09876 0.09914 4.41291 R20 2.91610 0.00072 0.00000 -0.00014 0.00006 2.91616 R21 2.08828 -0.00005 0.00000 -0.00020 -0.00020 2.08808 R22 2.10041 0.00005 0.00000 -0.00072 -0.00072 2.09969 R23 2.08924 0.00015 0.00000 -0.00103 -0.00123 2.08801 R24 2.10050 0.00007 0.00000 -0.00034 -0.00034 2.10016 R25 2.07317 0.00000 0.00000 0.00009 0.00009 2.07326 R26 2.07495 0.00001 0.00000 -0.00006 -0.00006 2.07490 R27 2.74278 0.00062 0.00000 -0.00128 -0.00150 2.74128 R28 2.74857 0.00067 0.00000 -0.00086 -0.00111 2.74746 A1 1.72959 -0.00040 0.00000 0.00521 0.00570 1.73529 A2 1.69949 -0.00022 0.00000 0.01569 0.01554 1.71503 A3 1.66683 -0.00015 0.00000 0.01702 0.01677 1.68360 A4 2.19677 -0.00072 0.00000 0.00649 0.00595 2.20272 A5 2.09741 0.00029 0.00000 -0.00804 -0.00830 2.08911 A6 2.08864 -0.00025 0.00000 -0.00884 -0.00921 2.07943 A7 1.36978 0.00007 0.00000 0.01961 0.01987 1.38965 A8 1.49860 0.00005 0.00000 0.01196 0.01249 1.51110 A9 2.01250 0.00030 0.00000 0.00070 0.00051 2.01301 A10 1.89557 -0.00070 0.00000 0.00222 0.00173 1.89730 A11 1.77262 0.00084 0.00000 0.01364 0.01370 1.78632 A12 2.31783 0.00052 0.00000 -0.03796 -0.03884 2.27898 A13 1.90628 -0.00023 0.00000 -0.00668 -0.00676 1.89952 A14 1.92734 0.00061 0.00000 0.00318 0.00084 1.92819 A15 1.87226 -0.00029 0.00000 -0.00009 0.00023 1.87249 A16 2.33732 0.00002 0.00000 -0.03203 -0.03502 2.30230 A17 1.91642 -0.00030 0.00000 -0.00712 -0.00751 1.90891 A18 1.76769 0.00066 0.00000 0.01277 0.01220 1.77989 A19 1.94786 0.00068 0.00000 -0.00274 -0.00522 1.94264 A20 1.68915 -0.00009 0.00000 0.01553 0.01630 1.70546 A21 1.70650 -0.00030 0.00000 0.00458 0.00419 1.71069 A22 1.63314 -0.00012 0.00000 0.02441 0.02406 1.65719 A23 2.14882 -0.00033 0.00000 0.01795 0.01728 2.16610 A24 2.10613 0.00026 0.00000 -0.00795 -0.00832 2.09780 A25 2.10391 -0.00021 0.00000 -0.01062 -0.01094 2.09297 A26 1.37761 0.00007 0.00000 0.00962 0.01032 1.38792 A27 1.47408 -0.00014 0.00000 0.01730 0.01733 1.49141 A28 2.01546 0.00013 0.00000 0.00258 0.00218 2.01764 A29 2.06229 0.00029 0.00000 -0.00392 -0.00417 2.05813 A30 2.11852 0.00008 0.00000 -0.00907 -0.00898 2.10955 A31 2.08305 -0.00027 0.00000 0.01591 0.01594 2.09899 A32 2.05681 0.00046 0.00000 -0.00297 -0.00308 2.05374 A33 2.11896 0.00001 0.00000 -0.00945 -0.00953 2.10942 A34 2.08600 -0.00037 0.00000 0.01629 0.01627 2.10228 A35 1.82768 0.00090 0.00000 -0.05408 -0.05595 1.77174 A36 0.97492 -0.00044 0.00000 -0.01540 -0.01557 0.95934 A37 1.96819 0.00031 0.00000 -0.00522 -0.00560 1.96259 A38 1.94471 -0.00019 0.00000 -0.00228 -0.00223 1.94247 A39 1.87164 0.00004 0.00000 0.00561 0.00579 1.87743 A40 1.92957 0.00014 0.00000 0.00134 0.00145 1.93102 A41 1.90415 -0.00039 0.00000 0.00046 0.00059 1.90474 A42 1.83971 0.00005 0.00000 0.00071 0.00065 1.84035 A43 1.97072 0.00038 0.00000 -0.00591 -0.00592 1.96479 A44 1.93881 -0.00036 0.00000 0.00192 0.00166 1.94046 A45 1.87421 0.00002 0.00000 0.00420 0.00406 1.87826 A46 1.93033 0.00023 0.00000 0.00076 0.00085 1.93118 A47 1.90404 -0.00041 0.00000 0.00103 0.00130 1.90534 A48 1.83987 0.00012 0.00000 -0.00160 -0.00151 1.83836 A49 1.70007 0.00079 0.00000 -0.00722 -0.00744 1.69263 A50 2.03072 0.00001 0.00000 -0.00044 -0.00044 2.03028 A51 1.88880 -0.00014 0.00000 -0.00211 -0.00212 1.88668 A52 1.88875 -0.00013 0.00000 -0.00286 -0.00284 1.88590 A53 1.89870 -0.00019 0.00000 0.00185 0.00204 1.90074 A54 1.89270 -0.00018 0.00000 0.00238 0.00254 1.89524 A55 1.85672 0.00070 0.00000 0.00132 0.00092 1.85764 A56 1.86783 -0.00010 0.00000 0.00336 0.00334 1.87117 A57 1.86744 -0.00003 0.00000 0.00377 0.00388 1.87132 D1 0.98703 0.00000 0.00000 0.00363 0.00371 0.99075 D2 -1.02104 0.00013 0.00000 0.00391 0.00418 -1.01685 D3 3.12113 0.00013 0.00000 0.00082 0.00087 3.12200 D4 1.11306 0.00027 0.00000 0.00109 0.00134 1.11440 D5 -1.12951 0.00038 0.00000 0.00750 0.00775 -1.12177 D6 -3.13759 0.00051 0.00000 0.00778 0.00822 -3.12937 D7 -1.13922 -0.00053 0.00000 0.00884 0.00913 -1.13008 D8 1.78039 -0.00007 0.00000 0.03068 0.03069 1.81108 D9 -1.24940 -0.00027 0.00000 0.01485 0.01497 -1.23443 D10 1.67021 0.00019 0.00000 0.03668 0.03653 1.70674 D11 -2.95593 -0.00010 0.00000 -0.01079 -0.01047 -2.96640 D12 -0.03632 0.00036 0.00000 0.01105 0.01110 -0.02523 D13 0.63600 -0.00103 0.00000 0.02972 0.02981 0.66581 D14 -2.72758 -0.00057 0.00000 0.05156 0.05137 -2.67621 D15 1.19463 0.00042 0.00000 -0.00869 -0.00847 1.18616 D16 -0.98724 0.00014 0.00000 -0.00464 -0.00435 -0.99159 D17 -2.99210 0.00016 0.00000 -0.00753 -0.00728 -2.99939 D18 -0.61617 0.00104 0.00000 -0.02309 -0.02305 -0.63923 D19 -2.79805 0.00076 0.00000 -0.01904 -0.01893 -2.81698 D20 1.48028 0.00077 0.00000 -0.02193 -0.02187 1.45841 D21 1.64244 0.00011 0.00000 -0.01043 -0.01091 1.63154 D22 -0.53944 -0.00017 0.00000 -0.00639 -0.00678 -0.54622 D23 -2.54429 -0.00016 0.00000 -0.00928 -0.00972 -2.55401 D24 2.95473 0.00015 0.00000 0.01756 0.01759 2.97232 D25 0.77285 -0.00013 0.00000 0.02160 0.02171 0.79456 D26 -1.23200 -0.00011 0.00000 0.01871 0.01877 -1.21323 D27 0.01185 -0.00021 0.00000 -0.00622 -0.00668 0.00517 D28 1.72010 -0.00193 0.00000 0.09609 0.09509 1.81520 D29 -1.89493 -0.00069 0.00000 -0.01770 -0.01746 -1.91239 D30 -1.80814 0.00228 0.00000 -0.07444 -0.07370 -1.88184 D31 -0.09989 0.00056 0.00000 0.02788 0.02808 -0.07181 D32 2.56826 0.00180 0.00000 -0.08591 -0.08447 2.48378 D33 1.93105 0.00030 0.00000 0.00752 0.00684 1.93789 D34 -2.64388 -0.00142 0.00000 0.10983 0.10861 -2.53527 D35 0.02427 -0.00018 0.00000 -0.00396 -0.00394 0.02033 D36 1.90033 -0.00020 0.00000 -0.01275 -0.01338 1.88695 D37 -0.09981 0.00027 0.00000 -0.01919 -0.01923 -0.11904 D38 -2.78521 -0.00128 0.00000 0.05773 0.05817 -2.72704 D39 -1.00557 0.00023 0.00000 0.00663 0.00694 -0.99863 D40 -3.14054 0.00004 0.00000 0.01014 0.01060 -3.12995 D41 1.11233 -0.00003 0.00000 0.00241 0.00311 1.11544 D42 1.00286 0.00007 0.00000 0.00428 0.00404 1.00690 D43 -1.13212 -0.00011 0.00000 0.00779 0.00770 -1.12442 D44 3.12076 -0.00018 0.00000 0.00006 0.00021 3.12097 D45 -1.11302 0.00105 0.00000 -0.11014 -0.10703 -1.22005 D46 2.50815 -0.00001 0.00000 0.00614 0.00776 2.51591 D47 0.06118 0.00002 0.00000 0.02530 0.02533 0.08651 D48 -1.91419 0.00014 0.00000 0.02196 0.02210 -1.89209 D49 2.84172 0.00083 0.00000 -0.06980 -0.07115 2.77057 D50 1.12128 0.00066 0.00000 -0.00440 -0.00461 1.11666 D51 -1.80900 0.00019 0.00000 -0.02213 -0.02211 -1.83111 D52 1.23157 0.00026 0.00000 -0.01067 -0.01130 1.22027 D53 -1.69871 -0.00021 0.00000 -0.02840 -0.02879 -1.72750 D54 2.92305 0.00032 0.00000 0.00887 0.00847 2.93151 D55 -0.00723 -0.00015 0.00000 -0.00885 -0.00903 -0.01626 D56 -0.59303 0.00090 0.00000 -0.04053 -0.04049 -0.63352 D57 2.75988 0.00043 0.00000 -0.05826 -0.05799 2.70189 D58 -2.43569 0.00038 0.00000 -0.00590 -0.00641 -2.44210 D59 1.76117 0.00007 0.00000 -0.00508 -0.00583 1.75534 D60 -0.28689 -0.00009 0.00000 -0.00107 -0.00156 -0.28844 D61 -1.19158 -0.00064 0.00000 0.01082 0.01043 -1.18115 D62 0.98862 -0.00033 0.00000 0.00881 0.00832 0.99694 D63 2.99205 -0.00036 0.00000 0.01031 0.00971 3.00176 D64 0.55432 -0.00085 0.00000 0.04215 0.04211 0.59644 D65 2.73452 -0.00054 0.00000 0.04015 0.04001 2.77452 D66 -1.54524 -0.00058 0.00000 0.04164 0.04139 -1.50384 D67 -1.63537 -0.00029 0.00000 0.01248 0.01344 -1.62193 D68 0.54482 0.00002 0.00000 0.01048 0.01134 0.55616 D69 2.54826 -0.00002 0.00000 0.01197 0.01272 2.56098 D70 -2.94325 -0.00026 0.00000 -0.00680 -0.00668 -2.94993 D71 -0.76306 0.00005 0.00000 -0.00880 -0.00879 -0.77184 D72 1.24038 0.00001 0.00000 -0.00731 -0.00741 1.23297 D73 -0.01773 0.00006 0.00000 0.00307 0.00293 -0.01480 D74 -2.94167 -0.00044 0.00000 -0.01501 -0.01515 -2.95683 D75 2.91696 0.00056 0.00000 0.01738 0.01724 2.93419 D76 -0.00698 0.00006 0.00000 -0.00070 -0.00085 -0.00783 D77 -0.50791 -0.00037 0.00000 0.07833 0.07766 -0.43025 D78 0.39793 0.00023 0.00000 0.00237 0.00295 0.40089 D79 0.03423 -0.00004 0.00000 -0.01037 -0.01035 0.02389 D80 -2.15056 -0.00002 0.00000 -0.00903 -0.00872 -2.15928 D81 2.11663 -0.00005 0.00000 -0.00813 -0.00813 2.10850 D82 2.22433 0.00006 0.00000 -0.01631 -0.01640 2.20792 D83 0.03953 0.00008 0.00000 -0.01497 -0.01478 0.02475 D84 -1.97646 0.00005 0.00000 -0.01407 -0.01419 -1.99065 D85 -2.04342 -0.00003 0.00000 -0.01443 -0.01446 -2.05789 D86 2.05497 -0.00001 0.00000 -0.01309 -0.01284 2.04213 D87 0.03897 -0.00004 0.00000 -0.01219 -0.01225 0.02673 D88 -0.56331 -0.00035 0.00000 -0.00251 -0.00329 -0.56660 D89 1.63943 0.00004 0.00000 -0.00822 -0.00916 1.63027 D90 -2.58803 -0.00026 0.00000 -0.00752 -0.00805 -2.59608 D91 2.16023 -0.00004 0.00000 0.03085 0.03083 2.19106 D92 -1.90165 -0.00024 0.00000 0.03011 0.03020 -1.87145 D93 0.13404 -0.00018 0.00000 0.03452 0.03469 0.16873 D94 -2.14604 -0.00005 0.00000 -0.03346 -0.03347 -2.17951 D95 1.91989 0.00013 0.00000 -0.03259 -0.03271 1.88718 D96 -0.11981 0.00008 0.00000 -0.03663 -0.03685 -0.15666 Item Value Threshold Converged? Maximum Force 0.006421 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.091255 0.001800 NO RMS Displacement 0.019094 0.001200 NO Predicted change in Energy= 9.977306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334644 0.650560 -0.046276 2 6 0 0.198050 0.037358 -1.285246 3 6 0 0.187762 -1.362372 -1.354037 4 6 0 -1.430162 -2.047052 -0.132782 5 6 0 -1.031348 -1.452133 1.055425 6 6 0 -0.989549 -0.049352 1.106883 7 1 0 -0.143740 -2.039522 -2.116277 8 1 0 -0.076391 0.775487 -2.017099 9 1 0 -0.525066 0.456703 1.947327 10 1 0 -1.291874 -3.116332 -0.283119 11 1 0 -0.591861 -2.042641 1.854368 12 1 0 -1.158294 1.725501 -0.098991 13 6 0 -2.467062 0.136906 -0.909108 14 6 0 -2.507670 -1.404450 -0.971831 15 1 0 -2.423742 0.567080 -1.925975 16 1 0 -3.417947 0.508736 -0.470789 17 1 0 -2.459294 -1.753193 -2.019160 18 1 0 -3.488710 -1.759514 -0.588935 19 6 0 1.983480 -0.743730 -0.048683 20 1 0 3.028696 -0.748359 -0.382115 21 1 0 1.818127 -0.789245 1.035829 22 8 0 1.349107 0.451677 -0.571059 23 8 0 1.307860 -1.872197 -0.668289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.064030 0.000000 3 C 2.842509 1.401457 0.000000 4 C 2.700689 2.885136 2.139610 0.000000 5 C 2.393126 3.034592 2.701814 1.387377 0.000000 6 C 1.392387 2.672114 3.027575 2.392011 1.404347 7 H 3.597180 2.262932 1.072117 2.364146 3.345529 8 H 2.341570 1.075063 2.253857 3.653775 3.913392 9 H 2.160428 3.338904 3.836165 3.378585 2.166903 10 H 3.774572 3.629034 2.532304 1.088615 2.151541 11 H 3.378980 3.848056 3.371119 2.156741 1.086351 12 H 1.090585 2.469150 3.594714 3.782487 3.383216 13 C 1.513502 2.693365 3.081216 2.539197 2.906150 14 C 2.540808 3.081876 2.722721 1.509293 2.508299 15 H 2.174022 2.750442 3.296946 3.322112 3.860664 16 H 2.130839 3.736439 4.157200 3.255395 3.445315 17 H 3.306832 3.287276 2.757180 2.168846 3.403343 18 H 3.277641 4.160024 3.776182 2.127998 2.972714 19 C 3.599167 2.308018 2.304619 3.654951 3.287868 20 H 4.594399 3.073362 3.064726 4.650826 4.364147 21 H 3.630972 2.948781 2.949241 3.674114 2.925631 22 O 2.741801 1.416565 2.291845 3.762987 3.454926 23 O 3.705946 2.293189 1.408826 2.795372 2.935905 6 7 8 9 10 6 C 0.000000 7 H 3.881357 0.000000 8 H 3.357600 2.817561 0.000000 9 H 1.085440 4.784289 4.002449 0.000000 10 H 3.380809 2.416236 4.430614 4.281292 0.000000 11 H 2.165662 3.995853 4.816203 2.501964 2.492324 12 H 2.152373 4.390235 2.398370 2.489627 4.847173 13 C 2.506383 3.404691 2.711224 3.468838 3.515179 14 C 2.908958 2.702080 3.428677 3.989497 2.209756 15 H 3.411030 3.468285 2.358346 4.315045 4.188988 16 H 2.949175 4.463371 3.691643 3.770776 4.206723 17 H 3.851672 2.335210 3.474544 4.935372 2.496970 18 H 3.470772 3.687818 4.484396 4.486359 2.600108 19 C 3.264413 3.237142 3.228893 3.423142 4.051190 20 H 4.341891 3.839110 3.825812 4.416752 4.927922 21 H 2.904399 3.917638 3.918922 2.806024 4.102081 22 O 2.921614 3.289737 2.056192 3.139239 4.448413 23 O 3.428132 2.057137 3.278059 3.952827 2.907722 11 12 13 14 15 11 H 0.000000 12 H 4.281980 0.000000 13 C 3.987932 2.211966 0.000000 14 C 3.473473 3.518416 1.543166 0.000000 15 H 4.945444 2.506226 1.104963 2.191886 0.000000 16 H 4.461238 2.593218 1.111109 2.177137 1.763352 17 H 4.309908 4.181024 2.191974 1.104926 2.322415 18 H 3.800213 4.220925 2.177771 1.111359 2.887018 19 C 3.455597 3.996295 4.617702 4.632405 4.966493 20 H 4.448084 4.871450 5.591491 5.606208 5.817470 21 H 2.837085 4.058429 4.796184 4.808502 5.348397 22 O 3.983928 2.851760 3.844022 4.298902 4.010424 23 O 3.162560 4.398801 4.283051 3.856059 4.632138 16 17 18 19 20 16 H 0.000000 17 H 2.903927 0.000000 18 H 2.272427 1.762181 0.000000 19 C 5.560779 4.963873 5.591829 0.000000 20 H 6.568665 5.814434 6.598620 1.097121 0.000000 21 H 5.600993 5.344014 5.634164 1.097988 1.864862 22 O 4.768450 4.632750 5.319226 1.450622 2.072874 23 O 5.295385 4.003807 4.798549 1.453895 2.075134 21 22 23 21 H 0.000000 22 O 2.083736 0.000000 23 O 2.082588 2.326273 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933593 1.343727 0.299365 2 6 0 0.604584 0.719601 -0.927295 3 6 0 0.606112 -0.681235 -0.968978 4 6 0 -1.006349 -1.355763 0.265085 5 6 0 -0.612917 -0.734615 1.441606 6 6 0 -0.582956 0.669203 1.465904 7 1 0 0.280555 -1.375784 -1.718010 8 1 0 0.324151 1.441086 -1.673337 9 1 0 -0.123005 1.195329 2.296456 10 1 0 -0.859011 -2.426549 0.135494 11 1 0 -0.168708 -1.305820 2.251890 12 1 0 -0.766292 2.418895 0.225875 13 6 0 -2.061385 0.803939 -0.553514 14 6 0 -2.088984 -0.738630 -0.586393 15 1 0 -2.021388 1.214698 -1.578512 16 1 0 -3.015500 1.176153 -0.122604 17 1 0 -2.037359 -1.107160 -1.626768 18 1 0 -3.067111 -1.094475 -0.196827 19 6 0 2.396163 -0.022324 0.324398 20 1 0 3.441480 -0.024593 -0.008741 21 1 0 2.230877 -0.048230 1.409565 22 8 0 1.751895 1.157358 -0.221107 23 8 0 1.730262 -1.168229 -0.273337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9608475 1.0908929 1.0027160 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8360549313 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\dioxole_cyclo_endo_ts_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.005375 -0.003643 -0.002100 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.694598339146E-02 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9998 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 0.005216555 0.001733177 -0.014130926 2 6 -0.007331741 0.013495008 0.007132750 3 6 -0.008158623 -0.013465887 0.006209488 4 6 0.005856300 -0.001277219 -0.014442066 5 6 0.003514632 0.009987561 0.008737811 6 6 0.002791664 -0.010493447 0.007402512 7 1 0.000445350 0.000165042 -0.001847537 8 1 0.000242117 -0.000046710 -0.001816952 9 1 -0.000561655 0.000091604 0.000408398 10 1 -0.000637509 -0.000559020 0.000434374 11 1 -0.000619418 -0.000075532 0.000420709 12 1 -0.000476611 0.000348235 0.000308483 13 6 -0.001301703 -0.000041300 0.000953657 14 6 -0.001928570 0.000262269 0.000679738 15 1 0.000230657 -0.000128654 0.000047255 16 1 -0.000165613 0.000032882 -0.000301060 17 1 0.000156073 0.000114894 -0.000239459 18 1 -0.000263109 0.000099576 -0.000268069 19 6 0.000165379 -0.000100210 0.000246035 20 1 -0.000007473 0.000002013 -0.000043167 21 1 0.000055112 0.000012688 -0.000021240 22 8 0.001207647 -0.000164433 0.000038000 23 8 0.001570538 0.000007461 0.000091267 ------------------------------------------------------------------- Cartesian Forces: Max 0.014442066 RMS 0.004551669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009871426 RMS 0.001574590 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06899 0.00121 0.00290 0.00498 0.00647 Eigenvalues --- 0.00853 0.00884 0.00952 0.01157 0.01388 Eigenvalues --- 0.01475 0.01620 0.01763 0.01931 0.02109 Eigenvalues --- 0.02363 0.02431 0.02470 0.02720 0.02797 Eigenvalues --- 0.03443 0.04234 0.04946 0.04998 0.05165 Eigenvalues --- 0.05240 0.05664 0.05760 0.06552 0.06756 Eigenvalues --- 0.07109 0.07559 0.08538 0.08927 0.09859 Eigenvalues --- 0.10199 0.10428 0.10654 0.12482 0.19372 Eigenvalues --- 0.21211 0.22061 0.22812 0.23627 0.23952 Eigenvalues --- 0.24800 0.25113 0.25156 0.26275 0.26616 Eigenvalues --- 0.26868 0.27606 0.28105 0.29875 0.30612 Eigenvalues --- 0.32177 0.32488 0.35422 0.36049 0.42138 Eigenvalues --- 0.54439 0.55377 0.61855 Eigenvectors required to have negative eigenvalues: R1 R9 D32 D34 D30 1 0.50890 0.47375 0.21039 -0.20185 0.19697 D28 D38 D49 D45 R13 1 -0.18124 -0.18100 0.15662 0.14741 0.14137 RFO step: Lambda0=2.654771724D-03 Lambda=-8.46952611D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01208781 RMS(Int)= 0.00020438 Iteration 2 RMS(Cart)= 0.00018774 RMS(Int)= 0.00011611 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90045 -0.00653 0.00000 0.09505 0.09501 3.99547 R2 2.63123 0.00942 0.00000 -0.00527 -0.00521 2.62602 R3 4.42493 -0.00167 0.00000 0.01543 0.01539 4.44032 R4 2.06091 0.00025 0.00000 -0.00101 -0.00101 2.05990 R5 2.86010 0.00091 0.00000 -0.00387 -0.00382 2.85628 R6 2.64837 0.00875 0.00000 -0.00505 -0.00503 2.64334 R7 2.03157 0.00155 0.00000 -0.00102 -0.00089 2.03068 R8 2.67692 0.00060 0.00000 -0.00422 -0.00417 2.67275 R9 4.04328 -0.00596 0.00000 0.07019 0.07012 4.11340 R10 2.02601 0.00130 0.00000 0.00021 0.00031 2.02632 R11 2.66230 0.00083 0.00000 -0.00027 -0.00025 2.66205 R12 2.62176 0.00987 0.00000 -0.00267 -0.00266 2.61910 R13 4.46759 -0.00200 0.00000 0.00610 0.00604 4.47363 R14 2.05718 0.00041 0.00000 0.00001 0.00001 2.05719 R15 2.85215 0.00154 0.00000 -0.00016 -0.00026 2.85189 R16 2.65383 -0.00631 0.00000 0.00608 0.00615 2.65999 R17 2.05291 0.00010 0.00000 0.00013 0.00013 2.05303 R18 2.05119 0.00012 0.00000 0.00054 0.00054 2.05173 R19 4.41291 -0.00010 0.00000 -0.03409 -0.03401 4.37890 R20 2.91616 0.00071 0.00000 -0.00097 -0.00096 2.91521 R21 2.08808 -0.00008 0.00000 0.00095 0.00095 2.08902 R22 2.09969 0.00003 0.00000 0.00028 0.00028 2.09997 R23 2.08801 0.00026 0.00000 0.00150 0.00151 2.08952 R24 2.10016 0.00011 0.00000 0.00002 0.00002 2.10018 R25 2.07326 0.00001 0.00000 0.00004 0.00004 2.07330 R26 2.07490 -0.00003 0.00000 -0.00022 -0.00022 2.07468 R27 2.74128 0.00146 0.00000 0.00260 0.00252 2.74380 R28 2.74746 0.00133 0.00000 0.00096 0.00087 2.74833 A1 1.73529 0.00002 0.00000 -0.02358 -0.02335 1.71194 A2 1.71503 -0.00006 0.00000 -0.00163 -0.00168 1.71335 A3 1.68360 0.00061 0.00000 -0.01081 -0.01081 1.67280 A4 2.20272 0.00066 0.00000 -0.02472 -0.02484 2.17787 A5 2.08911 -0.00020 0.00000 0.00509 0.00492 2.09402 A6 2.07943 -0.00035 0.00000 0.01070 0.01028 2.08971 A7 1.38965 -0.00008 0.00000 0.00170 0.00177 1.39141 A8 1.51110 0.00007 0.00000 -0.01221 -0.01202 1.49908 A9 2.01301 0.00028 0.00000 0.00145 0.00129 2.01430 A10 1.89730 -0.00031 0.00000 -0.00520 -0.00528 1.89202 A11 1.78632 0.00062 0.00000 -0.00414 -0.00412 1.78220 A12 2.27898 -0.00161 0.00000 0.01185 0.01117 2.29015 A13 1.89952 -0.00093 0.00000 0.00371 0.00360 1.90311 A14 1.92819 0.00130 0.00000 0.01616 0.01550 1.94368 A15 1.87249 -0.00029 0.00000 0.00059 0.00057 1.87306 A16 2.30230 -0.00123 0.00000 0.00759 0.00717 2.30947 A17 1.90891 -0.00074 0.00000 0.00086 0.00086 1.90977 A18 1.77989 0.00047 0.00000 0.00042 0.00041 1.78030 A19 1.94264 0.00115 0.00000 0.00912 0.00891 1.95155 A20 1.70546 -0.00009 0.00000 -0.01882 -0.01863 1.68683 A21 1.71069 0.00015 0.00000 0.00594 0.00584 1.71653 A22 1.65719 0.00060 0.00000 -0.00740 -0.00740 1.64979 A23 2.16610 0.00054 0.00000 -0.02011 -0.02010 2.14600 A24 2.09780 -0.00013 0.00000 0.00179 0.00181 2.09962 A25 2.09297 -0.00033 0.00000 0.00759 0.00731 2.10028 A26 1.38792 0.00001 0.00000 0.00584 0.00589 1.39382 A27 1.49141 0.00017 0.00000 -0.00625 -0.00621 1.48520 A28 2.01764 0.00020 0.00000 -0.00087 -0.00087 2.01677 A29 2.05813 -0.00013 0.00000 0.00526 0.00506 2.06319 A30 2.10955 0.00016 0.00000 0.00007 0.00016 2.10970 A31 2.09899 0.00003 0.00000 -0.00399 -0.00391 2.09509 A32 2.05374 0.00010 0.00000 0.00599 0.00583 2.05957 A33 2.10942 0.00005 0.00000 0.00038 0.00043 2.10985 A34 2.10228 -0.00008 0.00000 -0.00468 -0.00462 2.09766 A35 1.77174 -0.00094 0.00000 0.02183 0.02168 1.79342 A36 0.95934 0.00059 0.00000 0.00261 0.00255 0.96189 A37 1.96259 0.00045 0.00000 0.00637 0.00623 1.96881 A38 1.94247 -0.00034 0.00000 -0.00300 -0.00297 1.93950 A39 1.87743 0.00015 0.00000 0.00021 0.00026 1.87769 A40 1.93102 -0.00001 0.00000 -0.00365 -0.00355 1.92746 A41 1.90474 -0.00034 0.00000 0.00084 0.00083 1.90557 A42 1.84035 0.00005 0.00000 -0.00107 -0.00109 1.83926 A43 1.96479 -0.00008 0.00000 0.00535 0.00523 1.97002 A44 1.94046 -0.00017 0.00000 -0.00239 -0.00239 1.93807 A45 1.87826 0.00041 0.00000 0.00096 0.00098 1.87924 A46 1.93118 0.00017 0.00000 -0.00425 -0.00414 1.92704 A47 1.90534 -0.00027 0.00000 0.00027 0.00028 1.90562 A48 1.83836 -0.00005 0.00000 -0.00012 -0.00012 1.83824 A49 1.69263 -0.00030 0.00000 0.01107 0.01103 1.70366 A50 2.03028 0.00002 0.00000 0.00060 0.00060 2.03088 A51 1.88668 -0.00057 0.00000 -0.00053 -0.00051 1.88617 A52 1.88590 -0.00063 0.00000 -0.00022 -0.00019 1.88571 A53 1.90074 -0.00020 0.00000 -0.00125 -0.00124 1.89950 A54 1.89524 -0.00013 0.00000 0.00024 0.00025 1.89549 A55 1.85764 0.00169 0.00000 0.00125 0.00118 1.85882 A56 1.87117 0.00004 0.00000 -0.00200 -0.00191 1.86926 A57 1.87132 -0.00013 0.00000 -0.00186 -0.00181 1.86951 D1 0.99075 0.00014 0.00000 0.00273 0.00263 0.99338 D2 -1.01685 0.00101 0.00000 0.00259 0.00262 -1.01424 D3 3.12200 -0.00008 0.00000 0.00111 0.00109 3.12309 D4 1.11440 0.00080 0.00000 0.00097 0.00107 1.11547 D5 -1.12177 0.00034 0.00000 -0.00010 -0.00025 -1.12202 D6 -3.12937 0.00121 0.00000 -0.00024 -0.00027 -3.12964 D7 -1.13008 -0.00045 0.00000 -0.01514 -0.01507 -1.14515 D8 1.81108 -0.00005 0.00000 -0.00627 -0.00619 1.80489 D9 -1.23443 -0.00015 0.00000 -0.01041 -0.01051 -1.24494 D10 1.70674 0.00025 0.00000 -0.00154 -0.00164 1.70510 D11 -2.96640 -0.00033 0.00000 0.00014 0.00021 -2.96619 D12 -0.02523 0.00007 0.00000 0.00901 0.00909 -0.01614 D13 0.66581 0.00018 0.00000 -0.03913 -0.03923 0.62658 D14 -2.67621 0.00058 0.00000 -0.03026 -0.03035 -2.70656 D15 1.18616 0.00007 0.00000 0.00259 0.00272 1.18888 D16 -0.99159 0.00000 0.00000 0.00488 0.00500 -0.98659 D17 -2.99939 0.00002 0.00000 0.00763 0.00773 -2.99166 D18 -0.63923 -0.00023 0.00000 0.03403 0.03416 -0.60507 D19 -2.81698 -0.00030 0.00000 0.03633 0.03643 -2.78055 D20 1.45841 -0.00028 0.00000 0.03908 0.03917 1.49758 D21 1.63154 0.00048 0.00000 0.00001 -0.00010 1.63143 D22 -0.54622 0.00041 0.00000 0.00231 0.00217 -0.54405 D23 -2.55401 0.00044 0.00000 0.00506 0.00491 -2.54911 D24 2.97232 0.00038 0.00000 -0.00444 -0.00439 2.96792 D25 0.79456 0.00031 0.00000 -0.00214 -0.00212 0.79244 D26 -1.21323 0.00033 0.00000 0.00061 0.00061 -1.21262 D27 0.00517 0.00006 0.00000 0.00250 0.00250 0.00767 D28 1.81520 0.00129 0.00000 -0.03749 -0.03752 1.77768 D29 -1.91239 0.00000 0.00000 0.00133 0.00135 -1.91104 D30 -1.88184 -0.00137 0.00000 0.05618 0.05628 -1.82556 D31 -0.07181 -0.00015 0.00000 0.01619 0.01626 -0.05555 D32 2.48378 -0.00143 0.00000 0.05501 0.05513 2.53891 D33 1.93789 0.00018 0.00000 -0.00306 -0.00315 1.93474 D34 -2.53527 0.00140 0.00000 -0.04306 -0.04316 -2.57843 D35 0.02033 0.00012 0.00000 -0.00424 -0.00429 0.01603 D36 1.88695 -0.00065 0.00000 0.00310 0.00302 1.88997 D37 -0.11904 -0.00023 0.00000 0.00947 0.00952 -0.10952 D38 -2.72704 0.00201 0.00000 -0.03641 -0.03651 -2.76354 D39 -0.99863 -0.00016 0.00000 -0.00697 -0.00688 -1.00550 D40 -3.12995 -0.00005 0.00000 -0.00557 -0.00552 -3.13546 D41 1.11544 -0.00040 0.00000 -0.00418 -0.00409 1.11135 D42 1.00690 -0.00089 0.00000 -0.00559 -0.00552 1.00138 D43 -1.12442 -0.00077 0.00000 -0.00419 -0.00416 -1.12859 D44 3.12097 -0.00112 0.00000 -0.00281 -0.00274 3.11823 D45 -1.22005 -0.00068 0.00000 0.03593 0.03617 -1.18389 D46 2.51591 0.00112 0.00000 -0.00141 -0.00140 2.51451 D47 0.08651 0.00006 0.00000 -0.00258 -0.00257 0.08394 D48 -1.89209 0.00044 0.00000 -0.00378 -0.00374 -1.89583 D49 2.77057 -0.00166 0.00000 0.02782 0.02777 2.79835 D50 1.11666 0.00033 0.00000 0.01353 0.01354 1.13021 D51 -1.83111 -0.00005 0.00000 0.00618 0.00616 -1.82495 D52 1.22027 0.00014 0.00000 0.01345 0.01342 1.23369 D53 -1.72750 -0.00024 0.00000 0.00611 0.00603 -1.72147 D54 2.93151 0.00042 0.00000 0.00918 0.00922 2.94073 D55 -0.01626 0.00004 0.00000 0.00183 0.00183 -0.01443 D56 -0.63352 -0.00025 0.00000 0.03188 0.03198 -0.60155 D57 2.70189 -0.00063 0.00000 0.02453 0.02459 2.72648 D58 -2.44210 0.00032 0.00000 0.00517 0.00515 -2.43695 D59 1.75534 0.00038 0.00000 0.00250 0.00243 1.75777 D60 -0.28844 0.00022 0.00000 0.00292 0.00290 -0.28555 D61 -1.18115 0.00010 0.00000 -0.00817 -0.00830 -1.18945 D62 0.99694 0.00012 0.00000 -0.01157 -0.01167 0.98527 D63 3.00176 0.00020 0.00000 -0.01242 -0.01252 2.98924 D64 0.59644 0.00029 0.00000 -0.03314 -0.03320 0.56324 D65 2.77452 0.00031 0.00000 -0.03654 -0.03657 2.73796 D66 -1.50384 0.00040 0.00000 -0.03739 -0.03742 -1.54126 D67 -1.62193 -0.00036 0.00000 -0.00739 -0.00733 -1.62926 D68 0.55616 -0.00034 0.00000 -0.01080 -0.01070 0.54546 D69 2.56098 -0.00025 0.00000 -0.01164 -0.01155 2.54943 D70 -2.94993 -0.00042 0.00000 -0.01094 -0.01096 -2.96089 D71 -0.77184 -0.00039 0.00000 -0.01434 -0.01433 -0.78617 D72 1.23297 -0.00031 0.00000 -0.01519 -0.01518 1.21779 D73 -0.01480 0.00003 0.00000 0.00573 0.00568 -0.00912 D74 -2.95683 -0.00039 0.00000 -0.00370 -0.00372 -2.96055 D75 2.93419 0.00042 0.00000 0.01349 0.01346 2.94765 D76 -0.00783 0.00001 0.00000 0.00406 0.00405 -0.00378 D77 -0.43025 0.00143 0.00000 -0.03054 -0.03065 -0.46090 D78 0.40089 -0.00015 0.00000 -0.00413 -0.00410 0.39678 D79 0.02389 -0.00001 0.00000 0.00038 0.00040 0.02429 D80 -2.15928 0.00015 0.00000 0.00278 0.00284 -2.15644 D81 2.10850 0.00027 0.00000 0.00516 0.00515 2.11365 D82 2.20792 -0.00012 0.00000 -0.00160 -0.00159 2.20633 D83 0.02475 0.00004 0.00000 0.00081 0.00085 0.02560 D84 -1.99065 0.00017 0.00000 0.00319 0.00316 -1.98749 D85 -2.05789 -0.00026 0.00000 -0.00445 -0.00443 -2.06231 D86 2.04213 -0.00010 0.00000 -0.00205 -0.00199 2.04014 D87 0.02673 0.00003 0.00000 0.00033 0.00032 0.02705 D88 -0.56660 0.00063 0.00000 0.00472 0.00470 -0.56190 D89 1.63027 0.00052 0.00000 0.00674 0.00664 1.63692 D90 -2.59608 0.00026 0.00000 0.00483 0.00481 -2.59127 D91 2.19106 0.00037 0.00000 -0.01079 -0.01082 2.18024 D92 -1.87145 -0.00013 0.00000 -0.01124 -0.01124 -1.88269 D93 0.16873 0.00052 0.00000 -0.01091 -0.01094 0.15778 D94 -2.17951 -0.00028 0.00000 0.00842 0.00843 -2.17108 D95 1.88718 0.00020 0.00000 0.00765 0.00764 1.89482 D96 -0.15666 -0.00040 0.00000 0.00833 0.00834 -0.14832 Item Value Threshold Converged? Maximum Force 0.009871 0.000450 NO RMS Force 0.001575 0.000300 NO Maximum Displacement 0.053333 0.001800 NO RMS Displacement 0.012103 0.001200 NO Predicted change in Energy= 9.476863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.357699 0.658824 -0.031321 2 6 0 0.217800 0.033646 -1.295147 3 6 0 0.205033 -1.363644 -1.358706 4 6 0 -1.448893 -2.053412 -0.123048 5 6 0 -1.030440 -1.453863 1.054385 6 6 0 -0.987705 -0.047876 1.106549 7 1 0 -0.150454 -2.049311 -2.102531 8 1 0 -0.090622 0.777634 -2.006558 9 1 0 -0.510228 0.453131 1.943095 10 1 0 -1.320097 -3.124349 -0.269999 11 1 0 -0.581973 -2.041516 1.850531 12 1 0 -1.182949 1.733391 -0.085948 13 6 0 -2.473759 0.137850 -0.907430 14 6 0 -2.512365 -1.402907 -0.973587 15 1 0 -2.414874 0.566506 -1.924699 16 1 0 -3.432584 0.509342 -0.486072 17 1 0 -2.446296 -1.745616 -2.022785 18 1 0 -3.500143 -1.759425 -0.609820 19 6 0 1.997097 -0.743224 -0.051413 20 1 0 3.041311 -0.747677 -0.388047 21 1 0 1.834487 -0.785679 1.033523 22 8 0 1.360419 0.452328 -0.574359 23 8 0 1.320667 -1.874238 -0.666552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114309 0.000000 3 C 2.880011 1.398793 0.000000 4 C 2.715318 2.916760 2.176717 0.000000 5 C 2.397771 3.048129 2.712479 1.385969 0.000000 6 C 1.389629 2.688500 3.038314 2.397243 1.407603 7 H 3.616815 2.264110 1.072281 2.367342 3.330924 8 H 2.349715 1.074592 2.256589 3.661601 3.902846 9 H 2.158434 3.345475 3.835904 3.381241 2.167268 10 H 3.790881 3.659097 2.571262 1.088618 2.151376 11 H 3.381561 3.852431 3.373143 2.155622 1.086419 12 H 1.090053 2.512647 3.624643 3.796311 3.388541 13 C 1.511479 2.721337 3.103879 2.543076 2.909543 14 C 2.543984 3.101756 2.744834 1.509154 2.512244 15 H 2.170489 2.758849 3.302990 3.323106 3.856617 16 H 2.129387 3.769111 4.183519 3.261062 3.463738 17 H 3.306404 3.285215 2.759791 2.167614 3.399816 18 H 3.282173 4.184242 3.800764 2.128616 2.993724 19 C 3.636042 2.305710 2.303352 3.687352 3.300572 20 H 4.632148 3.066840 3.060403 4.683705 4.377039 21 H 3.662040 2.950877 2.951597 3.704779 2.941890 22 O 2.779515 1.414358 2.290824 3.791391 3.464475 23 O 3.740797 2.291608 1.408695 2.828066 2.943814 6 7 8 9 10 6 C 0.000000 7 H 3.873619 0.000000 8 H 3.343300 2.829207 0.000000 9 H 1.085726 4.770612 3.985113 0.000000 10 H 3.386747 2.425272 4.444403 4.283927 0.000000 11 H 2.166270 3.976552 4.802725 2.497394 2.492789 12 H 2.152459 4.409250 2.407362 2.491713 4.863160 13 C 2.509773 3.407299 2.701249 3.475679 3.518409 14 C 2.913360 2.696474 3.418571 3.995055 2.209050 15 H 3.406280 3.464350 2.335256 4.312814 4.190344 16 H 2.970584 4.464530 3.681381 3.800549 4.208682 17 H 3.847407 2.317214 3.451992 4.930624 2.498298 18 H 3.491084 3.678673 4.473520 4.511360 2.594436 19 C 3.276191 3.244214 3.239471 3.419942 4.089170 20 H 4.353907 3.849815 3.841244 4.414702 4.968339 21 H 2.917954 3.920662 3.923274 2.803509 4.137626 22 O 2.930759 3.297916 2.064592 3.136383 4.480003 23 O 3.436286 2.063222 3.289343 3.947034 2.948502 11 12 13 14 15 11 H 0.000000 12 H 4.284979 0.000000 13 C 3.991846 2.210604 0.000000 14 C 3.479925 3.520173 1.542660 0.000000 15 H 4.941019 2.502053 1.105464 2.189225 0.000000 16 H 4.482474 2.592152 1.111258 2.177424 1.763137 17 H 4.308809 4.177424 2.189113 1.105726 2.314414 18 H 3.827351 4.224168 2.177542 1.111367 2.883864 19 C 3.457536 4.030820 4.636551 4.649821 4.968912 20 H 4.451229 4.908292 5.609805 5.622767 5.818791 21 H 2.843222 4.087034 4.814685 4.827483 5.351313 22 O 3.983998 2.889358 3.861445 4.312742 4.011147 23 O 3.159703 4.429467 4.301649 3.874088 4.636209 16 17 18 19 20 16 H 0.000000 17 H 2.901567 0.000000 18 H 2.273144 1.762741 0.000000 19 C 5.589212 4.963349 5.618196 0.000000 20 H 6.595531 5.812236 6.622948 1.097145 0.000000 21 H 5.632787 5.346738 5.666308 1.097875 1.865135 22 O 4.794156 4.628172 5.340242 1.451956 2.073673 23 O 5.320472 4.005736 4.822511 1.454354 2.075409 21 22 23 21 H 0.000000 22 O 2.083911 0.000000 23 O 2.083081 2.328731 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961010 1.351514 0.310087 2 6 0 0.623913 0.715667 -0.936516 3 6 0 0.624505 -0.682687 -0.971563 4 6 0 -1.026359 -1.362772 0.273519 5 6 0 -0.616939 -0.735393 1.439574 6 6 0 -0.587615 0.671708 1.463130 7 1 0 0.277623 -1.386722 -1.702175 8 1 0 0.310518 1.442033 -1.663788 9 1 0 -0.117271 1.194177 2.290538 10 1 0 -0.887051 -2.435213 0.148811 11 1 0 -0.165223 -1.302406 2.248742 12 1 0 -0.796247 2.426353 0.233994 13 6 0 -2.069604 0.802217 -0.558165 14 6 0 -2.093489 -0.739866 -0.592950 15 1 0 -2.011864 1.210577 -1.583816 16 1 0 -3.033088 1.173111 -0.147032 17 1 0 -2.021199 -1.103258 -1.634752 18 1 0 -3.078894 -1.098247 -0.224606 19 6 0 2.406903 -0.018763 0.327549 20 1 0 3.452068 -0.020172 -0.006147 21 1 0 2.241607 -0.040623 1.412689 22 8 0 1.760473 1.159783 -0.221392 23 8 0 1.742926 -1.168452 -0.266163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9536551 1.0796854 0.9925251 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0450171575 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\dioxole_cyclo_endo_ts_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000632 0.001255 -0.000500 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.613293280605E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9998 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 -0.000890726 -0.000020613 0.001013667 2 6 0.000908396 -0.000394760 -0.000978321 3 6 0.000331713 0.000354729 -0.000357832 4 6 -0.000267144 0.000011599 0.000224457 5 6 -0.000147716 -0.001145189 0.000035029 6 6 -0.000233249 0.001354917 -0.000223371 7 1 0.000008629 0.000047365 0.000077879 8 1 0.000030384 -0.000003958 0.000239835 9 1 0.000095510 0.000026801 -0.000019750 10 1 0.000035614 0.000017470 -0.000029115 11 1 0.000098230 -0.000024976 -0.000031615 12 1 0.000137957 -0.000165391 -0.000113728 13 6 0.000286945 -0.000029695 0.000115374 14 6 0.000067165 0.000080853 0.000067346 15 1 0.000016146 -0.000018612 -0.000019507 16 1 0.000023105 0.000039685 -0.000014402 17 1 -0.000027713 -0.000014174 -0.000060496 18 1 0.000013937 -0.000019157 0.000006686 19 6 0.000004198 -0.000071069 0.000002533 20 1 0.000011727 -0.000003439 0.000013126 21 1 -0.000015694 0.000006730 -0.000017865 22 8 -0.000404451 -0.000079587 -0.000082860 23 8 -0.000082964 0.000050469 0.000152930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001354917 RMS 0.000340635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001000151 RMS 0.000120473 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07685 0.00122 0.00287 0.00493 0.00573 Eigenvalues --- 0.00856 0.00881 0.01020 0.01157 0.01379 Eigenvalues --- 0.01473 0.01569 0.01762 0.01896 0.02113 Eigenvalues --- 0.02375 0.02446 0.02484 0.02719 0.02802 Eigenvalues --- 0.03455 0.04231 0.04951 0.05004 0.05183 Eigenvalues --- 0.05264 0.05676 0.05822 0.06553 0.06788 Eigenvalues --- 0.07115 0.07563 0.08539 0.08928 0.09877 Eigenvalues --- 0.10207 0.10428 0.10673 0.12496 0.19376 Eigenvalues --- 0.21264 0.22086 0.22861 0.23634 0.23957 Eigenvalues --- 0.24816 0.25113 0.25156 0.26278 0.26618 Eigenvalues --- 0.26870 0.27608 0.28108 0.29884 0.30619 Eigenvalues --- 0.32185 0.32499 0.35421 0.36140 0.42142 Eigenvalues --- 0.54448 0.55409 0.61876 Eigenvectors required to have negative eigenvalues: R1 R9 D32 D34 D30 1 -0.51760 -0.46450 -0.21470 0.19971 -0.19967 D38 D28 D49 D45 R13 1 0.18297 0.17497 -0.15210 -0.14416 -0.14271 RFO step: Lambda0=1.233297661D-05 Lambda=-2.15887729D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00311753 RMS(Int)= 0.00001095 Iteration 2 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99547 0.00064 0.00000 0.00859 0.00858 4.00405 R2 2.62602 -0.00044 0.00000 0.00042 0.00042 2.62644 R3 4.44032 0.00021 0.00000 0.00619 0.00620 4.44652 R4 2.05990 -0.00014 0.00000 -0.00051 -0.00051 2.05939 R5 2.85628 -0.00023 0.00000 -0.00103 -0.00103 2.85525 R6 2.64334 -0.00028 0.00000 0.00123 0.00123 2.64456 R7 2.03068 -0.00025 0.00000 -0.00075 -0.00075 2.02993 R8 2.67275 -0.00034 0.00000 -0.00153 -0.00153 2.67122 R9 4.11340 0.00031 0.00000 -0.02112 -0.02114 4.09226 R10 2.02632 -0.00014 0.00000 0.00028 0.00029 2.02660 R11 2.66205 -0.00003 0.00000 0.00096 0.00096 2.66301 R12 2.61910 -0.00007 0.00000 0.00199 0.00199 2.62109 R13 4.47363 0.00013 0.00000 -0.00376 -0.00376 4.46987 R14 2.05719 -0.00001 0.00000 0.00014 0.00014 2.05733 R15 2.85189 -0.00005 0.00000 0.00011 0.00011 2.85200 R16 2.65999 0.00100 0.00000 0.00083 0.00084 2.66083 R17 2.05303 0.00003 0.00000 -0.00027 -0.00027 2.05277 R18 2.05173 0.00004 0.00000 0.00002 0.00002 2.05174 R19 4.37890 -0.00002 0.00000 0.00741 0.00742 4.38632 R20 2.91521 0.00000 0.00000 -0.00025 -0.00025 2.91495 R21 2.08902 0.00001 0.00000 0.00031 0.00031 2.08934 R22 2.09997 -0.00001 0.00000 -0.00012 -0.00012 2.09986 R23 2.08952 0.00006 0.00000 0.00025 0.00025 2.08977 R24 2.10018 0.00000 0.00000 -0.00013 -0.00013 2.10005 R25 2.07330 0.00001 0.00000 0.00004 0.00004 2.07335 R26 2.07468 -0.00002 0.00000 -0.00006 -0.00006 2.07462 R27 2.74380 0.00002 0.00000 0.00043 0.00043 2.74423 R28 2.74833 -0.00010 0.00000 -0.00055 -0.00055 2.74778 A1 1.71194 0.00008 0.00000 0.00010 0.00011 1.71205 A2 1.71335 -0.00002 0.00000 -0.00200 -0.00200 1.71135 A3 1.67280 -0.00015 0.00000 -0.00291 -0.00291 1.66989 A4 2.17787 -0.00003 0.00000 -0.00090 -0.00089 2.17698 A5 2.09402 -0.00007 0.00000 0.00020 0.00020 2.09422 A6 2.08971 0.00009 0.00000 0.00105 0.00104 2.09075 A7 1.39141 -0.00003 0.00000 -0.00155 -0.00155 1.38987 A8 1.49908 -0.00003 0.00000 -0.00202 -0.00202 1.49706 A9 2.01430 0.00002 0.00000 0.00081 0.00081 2.01511 A10 1.89202 0.00002 0.00000 -0.00256 -0.00257 1.88945 A11 1.78220 -0.00013 0.00000 -0.00349 -0.00349 1.77872 A12 2.29015 0.00020 0.00000 0.00177 0.00176 2.29191 A13 1.90311 0.00005 0.00000 0.00066 0.00065 1.90376 A14 1.94368 -0.00013 0.00000 0.00128 0.00127 1.94495 A15 1.87306 0.00004 0.00000 0.00254 0.00255 1.87561 A16 2.30947 0.00000 0.00000 -0.00290 -0.00294 2.30653 A17 1.90977 0.00004 0.00000 -0.00109 -0.00109 1.90868 A18 1.78030 -0.00008 0.00000 -0.00286 -0.00287 1.77743 A19 1.95155 -0.00001 0.00000 -0.00051 -0.00052 1.95103 A20 1.68683 0.00009 0.00000 0.00565 0.00566 1.69249 A21 1.71653 -0.00003 0.00000 -0.00281 -0.00281 1.71371 A22 1.64979 -0.00006 0.00000 0.00355 0.00355 1.65334 A23 2.14600 0.00003 0.00000 0.00635 0.00634 2.15234 A24 2.09962 -0.00002 0.00000 -0.00098 -0.00098 2.09864 A25 2.10028 -0.00001 0.00000 -0.00172 -0.00174 2.09853 A26 1.39382 -0.00001 0.00000 -0.00304 -0.00304 1.39078 A27 1.48520 -0.00002 0.00000 0.00301 0.00301 1.48821 A28 2.01677 0.00004 0.00000 0.00017 0.00017 2.01694 A29 2.06319 -0.00013 0.00000 -0.00146 -0.00146 2.06173 A30 2.10970 0.00004 0.00000 0.00012 0.00011 2.10981 A31 2.09509 0.00009 0.00000 0.00079 0.00078 2.09587 A32 2.05957 -0.00009 0.00000 -0.00068 -0.00068 2.05889 A33 2.10985 0.00002 0.00000 0.00013 0.00012 2.10998 A34 2.09766 0.00006 0.00000 0.00028 0.00027 2.09793 A35 1.79342 0.00003 0.00000 -0.00643 -0.00644 1.78697 A36 0.96189 -0.00001 0.00000 -0.00028 -0.00029 0.96160 A37 1.96881 0.00012 0.00000 -0.00037 -0.00037 1.96844 A38 1.93950 0.00001 0.00000 -0.00037 -0.00037 1.93913 A39 1.87769 -0.00009 0.00000 0.00092 0.00093 1.87861 A40 1.92746 -0.00010 0.00000 -0.00058 -0.00058 1.92688 A41 1.90557 0.00004 0.00000 0.00094 0.00094 1.90651 A42 1.83926 0.00002 0.00000 -0.00047 -0.00047 1.83879 A43 1.97002 0.00001 0.00000 -0.00046 -0.00046 1.96956 A44 1.93807 0.00000 0.00000 0.00006 0.00006 1.93813 A45 1.87924 0.00000 0.00000 0.00015 0.00015 1.87939 A46 1.92704 -0.00002 0.00000 -0.00063 -0.00064 1.92640 A47 1.90562 0.00002 0.00000 0.00083 0.00083 1.90645 A48 1.83824 -0.00001 0.00000 0.00014 0.00015 1.83838 A49 1.70366 0.00002 0.00000 -0.00139 -0.00139 1.70228 A50 2.03088 0.00000 0.00000 -0.00005 -0.00005 2.03083 A51 1.88617 0.00004 0.00000 0.00003 0.00003 1.88620 A52 1.88571 0.00004 0.00000 0.00016 0.00016 1.88587 A53 1.89950 -0.00001 0.00000 -0.00048 -0.00048 1.89902 A54 1.89549 -0.00001 0.00000 0.00036 0.00036 1.89585 A55 1.85882 -0.00006 0.00000 -0.00001 -0.00001 1.85881 A56 1.86926 0.00004 0.00000 0.00033 0.00033 1.86959 A57 1.86951 -0.00006 0.00000 0.00040 0.00040 1.86991 D1 0.99338 0.00009 0.00000 0.00016 0.00016 0.99354 D2 -1.01424 0.00008 0.00000 0.00206 0.00205 -1.01219 D3 3.12309 0.00003 0.00000 -0.00012 -0.00012 3.12297 D4 1.11547 0.00002 0.00000 0.00178 0.00177 1.11724 D5 -1.12202 0.00001 0.00000 -0.00028 -0.00027 -1.12229 D6 -3.12964 0.00001 0.00000 0.00162 0.00162 -3.12802 D7 -1.14515 0.00009 0.00000 0.00358 0.00358 -1.14157 D8 1.80489 0.00003 0.00000 0.00197 0.00197 1.80686 D9 -1.24494 -0.00003 0.00000 0.00322 0.00322 -1.24172 D10 1.70510 -0.00008 0.00000 0.00161 0.00161 1.70671 D11 -2.96619 0.00009 0.00000 0.00585 0.00584 -2.96034 D12 -0.01614 0.00003 0.00000 0.00423 0.00423 -0.01191 D13 0.62658 -0.00001 0.00000 0.00049 0.00049 0.62707 D14 -2.70656 -0.00007 0.00000 -0.00113 -0.00113 -2.70769 D15 1.18888 -0.00001 0.00000 0.00053 0.00053 1.18942 D16 -0.98659 0.00002 0.00000 0.00188 0.00188 -0.98472 D17 -2.99166 0.00005 0.00000 0.00210 0.00211 -2.98955 D18 -0.60507 -0.00004 0.00000 0.00193 0.00193 -0.60314 D19 -2.78055 0.00000 0.00000 0.00328 0.00328 -2.77727 D20 1.49758 0.00002 0.00000 0.00351 0.00351 1.50108 D21 1.63143 -0.00006 0.00000 -0.00012 -0.00012 1.63131 D22 -0.54405 -0.00002 0.00000 0.00122 0.00122 -0.54282 D23 -2.54911 0.00000 0.00000 0.00145 0.00145 -2.54766 D24 2.96792 -0.00011 0.00000 -0.00303 -0.00303 2.96489 D25 0.79244 -0.00007 0.00000 -0.00169 -0.00169 0.79075 D26 -1.21262 -0.00005 0.00000 -0.00146 -0.00146 -1.21408 D27 0.00767 0.00003 0.00000 -0.00054 -0.00055 0.00711 D28 1.77768 0.00000 0.00000 0.01214 0.01213 1.78981 D29 -1.91104 0.00008 0.00000 0.00202 0.00202 -1.90902 D30 -1.82556 0.00009 0.00000 0.00187 0.00187 -1.82369 D31 -0.05555 0.00006 0.00000 0.01456 0.01456 -0.04100 D32 2.53891 0.00015 0.00000 0.00443 0.00444 2.54336 D33 1.93474 -0.00009 0.00000 -0.00554 -0.00556 1.92919 D34 -2.57843 -0.00011 0.00000 0.00714 0.00713 -2.57131 D35 0.01603 -0.00003 0.00000 -0.00298 -0.00299 0.01305 D36 1.88997 0.00002 0.00000 -0.00110 -0.00111 1.88886 D37 -0.10952 0.00004 0.00000 0.00320 0.00320 -0.10632 D38 -2.76354 -0.00021 0.00000 -0.00288 -0.00289 -2.76643 D39 -1.00550 -0.00005 0.00000 0.00049 0.00050 -1.00500 D40 -3.13546 -0.00004 0.00000 0.00077 0.00077 -3.13469 D41 1.11135 -0.00006 0.00000 0.00032 0.00034 1.11169 D42 1.00138 -0.00003 0.00000 -0.00102 -0.00102 1.00036 D43 -1.12859 -0.00002 0.00000 -0.00074 -0.00074 -1.12933 D44 3.11823 -0.00004 0.00000 -0.00119 -0.00118 3.11705 D45 -1.18389 0.00003 0.00000 -0.01213 -0.01211 -1.19599 D46 2.51451 -0.00007 0.00000 -0.00168 -0.00166 2.51285 D47 0.08394 0.00001 0.00000 0.00157 0.00157 0.08551 D48 -1.89583 -0.00002 0.00000 0.00048 0.00047 -1.89535 D49 2.79835 0.00007 0.00000 -0.00711 -0.00712 2.79123 D50 1.13021 -0.00001 0.00000 0.00071 0.00070 1.13091 D51 -1.82495 0.00003 0.00000 0.00402 0.00402 -1.82093 D52 1.23369 0.00001 0.00000 0.00125 0.00126 1.23495 D53 -1.72147 0.00005 0.00000 0.00457 0.00458 -1.71689 D54 2.94073 0.00001 0.00000 0.00067 0.00067 2.94139 D55 -0.01443 0.00004 0.00000 0.00399 0.00398 -0.01045 D56 -0.60155 0.00002 0.00000 -0.00657 -0.00656 -0.60811 D57 2.72648 0.00005 0.00000 -0.00325 -0.00325 2.72324 D58 -2.43695 0.00000 0.00000 -0.00112 -0.00114 -2.43809 D59 1.75777 0.00003 0.00000 0.00098 0.00097 1.75874 D60 -0.28555 -0.00002 0.00000 0.00097 0.00097 -0.28458 D61 -1.18945 -0.00001 0.00000 0.00058 0.00057 -1.18887 D62 0.98527 -0.00003 0.00000 -0.00056 -0.00057 0.98470 D63 2.98924 -0.00005 0.00000 -0.00027 -0.00028 2.98896 D64 0.56324 0.00005 0.00000 0.00905 0.00904 0.57228 D65 2.73796 0.00003 0.00000 0.00791 0.00790 2.74586 D66 -1.54126 0.00001 0.00000 0.00820 0.00819 -1.53307 D67 -1.62926 0.00003 0.00000 -0.00001 -0.00001 -1.62926 D68 0.54546 0.00001 0.00000 -0.00115 -0.00115 0.54431 D69 2.54943 -0.00001 0.00000 -0.00086 -0.00086 2.54857 D70 -2.96089 0.00005 0.00000 0.00191 0.00191 -2.95898 D71 -0.78617 0.00003 0.00000 0.00077 0.00077 -0.78541 D72 1.21779 0.00001 0.00000 0.00106 0.00106 1.21885 D73 -0.00912 0.00000 0.00000 0.00206 0.00207 -0.00705 D74 -2.96055 0.00006 0.00000 0.00368 0.00368 -2.95687 D75 2.94765 -0.00004 0.00000 -0.00130 -0.00129 2.94636 D76 -0.00378 0.00002 0.00000 0.00032 0.00032 -0.00346 D77 -0.46090 -0.00010 0.00000 0.00502 0.00502 -0.45588 D78 0.39678 0.00001 0.00000 -0.00139 -0.00138 0.39540 D79 0.02429 -0.00005 0.00000 -0.00648 -0.00648 0.01781 D80 -2.15644 -0.00004 0.00000 -0.00573 -0.00573 -2.16217 D81 2.11365 -0.00003 0.00000 -0.00602 -0.00602 2.10763 D82 2.20633 -0.00003 0.00000 -0.00770 -0.00770 2.19863 D83 0.02560 -0.00002 0.00000 -0.00695 -0.00695 0.01865 D84 -1.98749 -0.00001 0.00000 -0.00724 -0.00724 -1.99473 D85 -2.06231 -0.00004 0.00000 -0.00805 -0.00805 -2.07037 D86 2.04014 -0.00003 0.00000 -0.00730 -0.00730 2.03284 D87 0.02705 -0.00002 0.00000 -0.00759 -0.00759 0.01946 D88 -0.56190 -0.00003 0.00000 0.00275 0.00274 -0.55916 D89 1.63692 -0.00003 0.00000 0.00172 0.00171 1.63863 D90 -2.59127 -0.00002 0.00000 0.00245 0.00245 -2.58882 D91 2.18024 -0.00001 0.00000 -0.00199 -0.00199 2.17825 D92 -1.88269 0.00001 0.00000 -0.00236 -0.00236 -1.88504 D93 0.15778 -0.00004 0.00000 -0.00219 -0.00218 0.15560 D94 -2.17108 0.00000 0.00000 0.00031 0.00031 -2.17077 D95 1.89482 -0.00002 0.00000 0.00004 0.00003 1.89485 D96 -0.14832 0.00003 0.00000 0.00042 0.00042 -0.14790 Item Value Threshold Converged? Maximum Force 0.001000 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.016964 0.001800 NO RMS Displacement 0.003119 0.001200 NO Predicted change in Energy=-4.654543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359569 0.660068 -0.029574 2 6 0 0.217474 0.032640 -1.297960 3 6 0 0.201256 -1.365378 -1.358971 4 6 0 -1.442178 -2.050677 -0.126485 5 6 0 -1.027684 -1.452849 1.054459 6 6 0 -0.988342 -0.046382 1.108319 7 1 0 -0.149179 -2.049138 -2.107155 8 1 0 -0.091322 0.777143 -2.008068 9 1 0 -0.511312 0.455044 1.944882 10 1 0 -1.311120 -3.121262 -0.274550 11 1 0 -0.577519 -2.041007 1.849079 12 1 0 -1.182752 1.733932 -0.085904 13 6 0 -2.473588 0.138393 -0.906922 14 6 0 -2.510807 -1.402299 -0.972271 15 1 0 -2.412205 0.565965 -1.924680 16 1 0 -3.433614 0.510369 -0.488900 17 1 0 -2.448695 -1.744751 -2.021932 18 1 0 -3.496245 -1.760588 -0.604127 19 6 0 1.992856 -0.745618 -0.049836 20 1 0 3.037440 -0.751251 -0.385379 21 1 0 1.829144 -0.786529 1.034959 22 8 0 1.357676 0.450319 -0.574354 23 8 0 1.316015 -1.876229 -0.664570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118852 0.000000 3 C 2.881996 1.399443 0.000000 4 C 2.713735 2.909812 2.165532 0.000000 5 C 2.397852 3.048109 2.709721 1.387022 0.000000 6 C 1.389850 2.692659 3.040134 2.397479 1.408048 7 H 3.622317 2.263411 1.072432 2.365354 3.335135 8 H 2.352996 1.074194 2.257726 3.655370 3.902397 9 H 2.158715 3.350459 3.838897 3.381672 2.167844 10 H 3.789567 3.651173 2.558589 1.088692 2.151790 11 H 3.381826 3.851737 3.369652 2.156521 1.086278 12 H 1.089780 2.514778 3.625176 3.793708 3.388222 13 C 1.510935 2.721380 3.101688 2.542621 2.910276 14 C 2.543105 3.099780 2.739741 1.509211 2.511940 15 H 2.169867 2.755436 3.298529 3.319831 3.855876 16 H 2.129566 3.770046 4.181833 3.264372 3.467663 17 H 3.307392 3.285074 2.757840 2.167807 3.401273 18 H 3.279493 4.181959 3.794403 2.128729 2.989884 19 C 3.635260 2.305532 2.303860 3.675393 3.292917 20 H 4.631642 3.065860 3.060878 4.671456 4.369279 21 H 3.659750 2.951445 2.952286 3.694397 2.933569 22 O 2.779245 1.413549 2.291220 3.780839 3.459049 23 O 3.740959 2.291671 1.409202 2.815598 2.937215 6 7 8 9 10 6 C 0.000000 7 H 3.880012 0.000000 8 H 3.345848 2.828609 0.000000 9 H 1.085736 4.777140 3.988226 0.000000 10 H 3.386945 2.420329 4.437403 4.284336 0.000000 11 H 2.167033 3.979363 4.801660 2.498766 2.492975 12 H 2.152553 4.411955 2.408605 2.492083 4.860553 13 C 2.510238 3.410092 2.701058 3.476145 3.518036 14 C 2.912948 2.698823 3.417125 3.994681 2.209275 15 H 3.406089 3.463141 2.331962 4.312680 4.186999 16 H 2.973287 4.467363 3.681026 3.803446 4.211849 17 H 3.849099 2.321140 3.452151 4.932359 2.498440 18 H 3.487199 3.680381 4.472653 4.507360 2.595154 19 C 3.273804 3.243461 3.239949 3.419261 4.075590 20 H 4.351424 3.847540 3.841648 4.413491 4.953706 21 H 2.914005 3.921840 3.923427 2.801285 4.126385 22 O 2.929488 3.296570 2.064448 3.136828 4.468617 23 O 3.435336 2.063430 3.290284 3.947556 2.933268 11 12 13 14 15 11 H 0.000000 12 H 4.284931 0.000000 13 C 3.992544 2.210447 0.000000 14 C 3.479305 3.519278 1.542526 0.000000 15 H 4.940004 2.501360 1.105629 2.188805 0.000000 16 H 4.486975 2.593432 1.111197 2.177962 1.762904 17 H 4.309733 4.177566 2.188629 1.105857 2.313049 18 H 3.823064 4.222852 2.177990 1.111301 2.886495 19 C 3.448295 4.029139 4.633055 4.643823 4.963855 20 H 4.441194 4.906714 5.606684 5.617058 5.814047 21 H 2.833467 4.084187 4.810394 4.821133 5.345816 22 O 3.978029 2.887910 3.858301 4.307631 4.006090 23 O 3.151358 4.428539 4.298666 3.868314 4.631611 16 17 18 19 20 16 H 0.000000 17 H 2.899279 0.000000 18 H 2.274741 1.762890 0.000000 19 C 5.587205 4.961332 5.609602 0.000000 20 H 6.593705 5.810596 6.614806 1.097167 0.000000 21 H 5.630339 5.344407 5.656427 1.097841 1.865096 22 O 4.792428 4.626259 5.333812 1.452184 2.073907 23 O 5.318429 4.004093 4.814029 1.454061 2.075289 21 22 23 21 H 0.000000 22 O 2.083738 0.000000 23 O 2.083062 2.328669 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965144 1.351920 0.307281 2 6 0 0.622085 0.712804 -0.942426 3 6 0 0.622343 -0.686370 -0.969889 4 6 0 -1.015850 -1.361153 0.275309 5 6 0 -0.611133 -0.730352 1.442410 6 6 0 -0.588351 0.677368 1.462569 7 1 0 0.281672 -1.391942 -1.702161 8 1 0 0.306274 1.436387 -1.670838 9 1 0 -0.119171 1.204276 2.287832 10 1 0 -0.871948 -2.433369 0.153259 11 1 0 -0.155988 -1.293960 2.251847 12 1 0 -0.800754 2.426125 0.225550 13 6 0 -2.070937 0.796316 -0.559581 14 6 0 -2.090000 -0.745831 -0.587997 15 1 0 -2.012173 1.200047 -1.587182 16 1 0 -3.036218 1.166918 -0.152587 17 1 0 -2.021437 -1.112606 -1.629004 18 1 0 -3.072044 -1.106728 -0.213387 19 6 0 2.403513 -0.014408 0.327674 20 1 0 3.448874 -0.015828 -0.005486 21 1 0 2.237753 -0.031210 1.412800 22 8 0 1.755633 1.161069 -0.226712 23 8 0 1.741367 -1.167302 -0.261131 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530536 1.0818158 0.9946385 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1600349766 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\dioxole_cyclo_endo_ts_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001879 -0.000321 -0.000982 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.614070342385E-02 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 0.9998 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 -0.000198459 -0.000059754 0.000407989 2 6 0.000191963 -0.000072744 -0.000193149 3 6 -0.000242028 0.000046371 0.000201430 4 6 0.000232200 0.000085361 -0.000170309 5 6 0.000038831 0.000096175 0.000075116 6 6 -0.000112959 0.000066717 -0.000262608 7 1 0.000062723 0.000027370 -0.000051229 8 1 0.000083739 0.000005939 0.000087021 9 1 -0.000006021 0.000002030 -0.000002459 10 1 -0.000046478 -0.000053454 0.000034351 11 1 -0.000019689 0.000000409 0.000001424 12 1 0.000023694 -0.000049683 -0.000023179 13 6 0.000059012 0.000029781 0.000002601 14 6 -0.000097944 0.000006809 -0.000059347 15 1 -0.000014811 0.000009091 0.000005512 16 1 0.000005700 -0.000017539 0.000022525 17 1 -0.000052812 -0.000041615 0.000000941 18 1 -0.000006769 0.000028669 0.000011395 19 6 0.000007184 -0.000060409 -0.000034655 20 1 0.000000681 -0.000001847 0.000007645 21 1 -0.000005921 0.000003280 -0.000003103 22 8 -0.000097417 -0.000032538 -0.000109615 23 8 0.000195582 -0.000018419 0.000051703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407989 RMS 0.000101307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274222 RMS 0.000038353 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07621 0.00065 0.00190 0.00322 0.00512 Eigenvalues --- 0.00841 0.00859 0.01044 0.01159 0.01346 Eigenvalues --- 0.01451 0.01568 0.01765 0.01883 0.02111 Eigenvalues --- 0.02378 0.02449 0.02533 0.02718 0.02810 Eigenvalues --- 0.03455 0.04215 0.04946 0.05000 0.05180 Eigenvalues --- 0.05265 0.05676 0.05820 0.06553 0.06794 Eigenvalues --- 0.07117 0.07562 0.08539 0.08925 0.09875 Eigenvalues --- 0.10211 0.10427 0.10672 0.12494 0.19372 Eigenvalues --- 0.21258 0.22082 0.22861 0.23631 0.23957 Eigenvalues --- 0.24821 0.25113 0.25156 0.26281 0.26618 Eigenvalues --- 0.26869 0.27605 0.28108 0.29877 0.30619 Eigenvalues --- 0.32144 0.32499 0.35431 0.36201 0.42161 Eigenvalues --- 0.54441 0.55365 0.61873 Eigenvectors required to have negative eigenvalues: R1 R9 D32 D30 D34 1 -0.52295 -0.45916 -0.21775 -0.20286 0.19625 D38 D28 D49 R13 R3 1 0.18416 0.17025 -0.14995 -0.14330 -0.14228 RFO step: Lambda0=7.918024821D-08 Lambda=-4.04155358D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01332713 RMS(Int)= 0.00015267 Iteration 2 RMS(Cart)= 0.00014505 RMS(Int)= 0.00008091 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00405 0.00017 0.00000 0.06540 0.06529 4.06934 R2 2.62644 -0.00027 0.00000 -0.00336 -0.00330 2.62313 R3 4.44652 0.00005 0.00000 0.00762 0.00770 4.45421 R4 2.05939 -0.00004 0.00000 -0.00159 -0.00159 2.05780 R5 2.85525 -0.00003 0.00000 -0.00251 -0.00252 2.85273 R6 2.64456 -0.00004 0.00000 0.00058 0.00057 2.64513 R7 2.02993 -0.00008 0.00000 -0.00283 -0.00280 2.02714 R8 2.67122 -0.00011 0.00000 -0.00580 -0.00578 2.66544 R9 4.09226 -0.00005 0.00000 -0.06977 -0.06989 4.02238 R10 2.02660 0.00002 0.00000 0.00171 0.00169 2.02829 R11 2.66301 0.00016 0.00000 0.00637 0.00641 2.66942 R12 2.62109 0.00004 0.00000 0.00443 0.00448 2.62557 R13 4.46987 -0.00003 0.00000 -0.02946 -0.02943 4.44044 R14 2.05733 0.00004 0.00000 0.00136 0.00136 2.05869 R15 2.85200 0.00005 0.00000 0.00257 0.00259 2.85459 R16 2.66083 -0.00007 0.00000 -0.00147 -0.00135 2.65947 R17 2.05277 -0.00001 0.00000 -0.00067 -0.00067 2.05210 R18 2.05174 0.00000 0.00000 0.00087 0.00087 2.05261 R19 4.38632 0.00005 0.00000 0.03529 0.03530 4.42162 R20 2.91495 -0.00001 0.00000 -0.00006 -0.00009 2.91486 R21 2.08934 0.00000 0.00000 0.00041 0.00041 2.08974 R22 2.09986 0.00000 0.00000 0.00004 0.00004 2.09989 R23 2.08977 0.00001 0.00000 -0.00005 -0.00002 2.08975 R24 2.10005 0.00000 0.00000 0.00006 0.00006 2.10011 R25 2.07335 0.00000 0.00000 0.00009 0.00009 2.07343 R26 2.07462 0.00000 0.00000 -0.00003 -0.00003 2.07459 R27 2.74423 0.00002 0.00000 0.00203 0.00196 2.74619 R28 2.74778 -0.00008 0.00000 -0.00305 -0.00310 2.74467 A1 1.71205 0.00000 0.00000 -0.01728 -0.01713 1.69492 A2 1.71135 0.00000 0.00000 0.00198 0.00197 1.71332 A3 1.66989 -0.00001 0.00000 -0.01140 -0.01141 1.65848 A4 2.17698 -0.00004 0.00000 -0.01996 -0.02003 2.15695 A5 2.09422 -0.00001 0.00000 0.00348 0.00342 2.09764 A6 2.09075 0.00003 0.00000 0.00719 0.00691 2.09766 A7 1.38987 -0.00001 0.00000 0.00018 0.00018 1.39005 A8 1.49706 0.00002 0.00000 -0.00633 -0.00617 1.49090 A9 2.01511 -0.00002 0.00000 0.00095 0.00086 2.01597 A10 1.88945 -0.00002 0.00000 -0.01023 -0.01032 1.87913 A11 1.77872 0.00004 0.00000 0.00451 0.00457 1.78329 A12 2.29191 0.00010 0.00000 0.01213 0.01183 2.30374 A13 1.90376 -0.00001 0.00000 0.00363 0.00358 1.90734 A14 1.94495 -0.00007 0.00000 0.00460 0.00421 1.94916 A15 1.87561 0.00000 0.00000 0.01025 0.01018 1.88579 A16 2.30653 -0.00003 0.00000 -0.00799 -0.00826 2.29827 A17 1.90868 -0.00001 0.00000 -0.00396 -0.00409 1.90459 A18 1.77743 0.00005 0.00000 0.00516 0.00524 1.78268 A19 1.95103 0.00001 0.00000 -0.00568 -0.00595 1.94508 A20 1.69249 0.00001 0.00000 0.01275 0.01285 1.70534 A21 1.71371 -0.00001 0.00000 -0.00405 -0.00408 1.70963 A22 1.65334 0.00004 0.00000 0.01776 0.01778 1.67112 A23 2.15234 0.00002 0.00000 0.01757 0.01761 2.16995 A24 2.09864 0.00002 0.00000 -0.00285 -0.00289 2.09575 A25 2.09853 -0.00003 0.00000 -0.00651 -0.00683 2.09171 A26 1.39078 0.00000 0.00000 -0.00398 -0.00395 1.38682 A27 1.48821 0.00002 0.00000 0.01190 0.01190 1.50011 A28 2.01694 -0.00001 0.00000 -0.00110 -0.00116 2.01578 A29 2.06173 -0.00003 0.00000 -0.00257 -0.00255 2.05918 A30 2.10981 0.00001 0.00000 -0.00007 -0.00009 2.10973 A31 2.09587 0.00002 0.00000 0.00174 0.00172 2.09759 A32 2.05889 0.00006 0.00000 0.00214 0.00218 2.06107 A33 2.10998 -0.00003 0.00000 -0.00060 -0.00062 2.10936 A34 2.09793 -0.00003 0.00000 -0.00129 -0.00131 2.09662 A35 1.78697 0.00002 0.00000 -0.00746 -0.00767 1.77930 A36 0.96160 0.00001 0.00000 0.00069 0.00062 0.96222 A37 1.96844 0.00001 0.00000 0.00062 0.00051 1.96895 A38 1.93913 0.00002 0.00000 -0.00113 -0.00109 1.93804 A39 1.87861 -0.00003 0.00000 0.00143 0.00146 1.88007 A40 1.92688 -0.00001 0.00000 -0.00006 -0.00003 1.92685 A41 1.90651 0.00000 0.00000 -0.00027 -0.00024 1.90627 A42 1.83879 0.00001 0.00000 -0.00062 -0.00064 1.83815 A43 1.96956 -0.00005 0.00000 -0.00105 -0.00113 1.96843 A44 1.93813 -0.00001 0.00000 0.00159 0.00166 1.93979 A45 1.87939 0.00003 0.00000 -0.00158 -0.00158 1.87780 A46 1.92640 0.00005 0.00000 0.00081 0.00080 1.92720 A47 1.90645 -0.00002 0.00000 -0.00057 -0.00054 1.90591 A48 1.83838 -0.00001 0.00000 0.00083 0.00082 1.83920 A49 1.70228 -0.00001 0.00000 -0.01446 -0.01444 1.68783 A50 2.03083 0.00000 0.00000 -0.00013 -0.00013 2.03070 A51 1.88620 0.00001 0.00000 -0.00009 -0.00008 1.88612 A52 1.88587 0.00001 0.00000 0.00031 0.00033 1.88620 A53 1.89902 -0.00001 0.00000 -0.00251 -0.00249 1.89653 A54 1.89585 0.00000 0.00000 0.00220 0.00222 1.89806 A55 1.85881 -0.00001 0.00000 0.00026 0.00019 1.85900 A56 1.86959 0.00006 0.00000 0.00071 0.00072 1.87031 A57 1.86991 -0.00003 0.00000 0.00039 0.00045 1.87036 D1 0.99354 0.00000 0.00000 0.01034 0.01026 1.00380 D2 -1.01219 0.00001 0.00000 0.00812 0.00815 -1.00403 D3 3.12297 0.00000 0.00000 0.01005 0.00999 3.13296 D4 1.11724 0.00000 0.00000 0.00784 0.00788 1.12512 D5 -1.12229 -0.00002 0.00000 0.00901 0.00886 -1.11343 D6 -3.12802 -0.00002 0.00000 0.00679 0.00676 -3.12126 D7 -1.14157 0.00002 0.00000 0.00758 0.00763 -1.13395 D8 1.80686 0.00002 0.00000 0.00892 0.00898 1.81584 D9 -1.24172 -0.00002 0.00000 0.00440 0.00432 -1.23740 D10 1.70671 -0.00002 0.00000 0.00573 0.00567 1.71239 D11 -2.96034 0.00002 0.00000 0.01511 0.01512 -2.94522 D12 -0.01191 0.00002 0.00000 0.01645 0.01647 0.00456 D13 0.62707 0.00001 0.00000 -0.01459 -0.01465 0.61242 D14 -2.70769 0.00001 0.00000 -0.01326 -0.01330 -2.72098 D15 1.18942 0.00000 0.00000 0.00343 0.00348 1.19289 D16 -0.98472 -0.00001 0.00000 0.00392 0.00397 -0.98075 D17 -2.98955 -0.00001 0.00000 0.00444 0.00448 -2.98507 D18 -0.60314 0.00000 0.00000 0.02902 0.02906 -0.57408 D19 -2.77727 -0.00001 0.00000 0.02951 0.02955 -2.74772 D20 1.50108 -0.00001 0.00000 0.03003 0.03006 1.53114 D21 1.63131 -0.00001 0.00000 0.00327 0.00319 1.63450 D22 -0.54282 -0.00002 0.00000 0.00376 0.00368 -0.53914 D23 -2.54766 -0.00002 0.00000 0.00428 0.00419 -2.54347 D24 2.96489 -0.00001 0.00000 0.00008 0.00008 2.96497 D25 0.79075 -0.00001 0.00000 0.00056 0.00058 0.79133 D26 -1.21408 -0.00001 0.00000 0.00109 0.00109 -1.21300 D27 0.00711 0.00001 0.00000 -0.01157 -0.01152 -0.00441 D28 1.78981 0.00000 0.00000 0.01949 0.01937 1.80918 D29 -1.90902 -0.00005 0.00000 -0.02069 -0.02066 -1.92968 D30 -1.82369 0.00003 0.00000 0.03081 0.03099 -1.79270 D31 -0.04100 0.00002 0.00000 0.06186 0.06189 0.02089 D32 2.54336 -0.00003 0.00000 0.02168 0.02186 2.56522 D33 1.92919 0.00004 0.00000 -0.00959 -0.00959 1.91960 D34 -2.57131 0.00003 0.00000 0.02146 0.02131 -2.55000 D35 0.01305 -0.00002 0.00000 -0.01872 -0.01872 -0.00567 D36 1.88886 0.00001 0.00000 0.00959 0.00953 1.89839 D37 -0.10632 0.00002 0.00000 0.01757 0.01760 -0.08872 D38 -2.76643 -0.00004 0.00000 -0.01718 -0.01710 -2.78353 D39 -1.00500 0.00003 0.00000 0.00777 0.00781 -0.99720 D40 -3.13469 0.00001 0.00000 0.00853 0.00860 -3.12609 D41 1.11169 0.00001 0.00000 0.00673 0.00686 1.11855 D42 1.00036 0.00005 0.00000 0.00951 0.00951 1.00987 D43 -1.12933 0.00003 0.00000 0.01028 0.01031 -1.11902 D44 3.11705 0.00002 0.00000 0.00847 0.00856 3.12561 D45 -1.19599 -0.00002 0.00000 -0.03807 -0.03793 -1.23392 D46 2.51285 0.00003 0.00000 0.00245 0.00237 2.51523 D47 0.08551 0.00001 0.00000 0.01228 0.01225 0.09777 D48 -1.89535 -0.00001 0.00000 -0.00020 -0.00014 -1.89549 D49 2.79123 -0.00004 0.00000 -0.02006 -0.02005 2.77118 D50 1.13091 0.00003 0.00000 0.01072 0.01072 1.14163 D51 -1.82093 0.00002 0.00000 0.01594 0.01592 -1.80501 D52 1.23495 0.00000 0.00000 0.00885 0.00886 1.24380 D53 -1.71689 -0.00001 0.00000 0.01407 0.01406 -1.70284 D54 2.94139 0.00004 0.00000 0.01317 0.01317 2.95457 D55 -0.01045 0.00002 0.00000 0.01839 0.01837 0.00793 D56 -0.60811 -0.00001 0.00000 -0.01656 -0.01648 -0.62459 D57 2.72324 -0.00003 0.00000 -0.01134 -0.01128 2.71196 D58 -2.43809 0.00002 0.00000 -0.00644 -0.00656 -2.44465 D59 1.75874 -0.00001 0.00000 -0.00327 -0.00336 1.75539 D60 -0.28458 0.00000 0.00000 0.00006 0.00006 -0.28453 D61 -1.18887 -0.00002 0.00000 0.00628 0.00627 -1.18260 D62 0.98470 0.00000 0.00000 0.00779 0.00776 0.99246 D63 2.98896 0.00000 0.00000 0.00871 0.00871 2.99767 D64 0.57228 0.00000 0.00000 0.03079 0.03075 0.60303 D65 2.74586 0.00002 0.00000 0.03230 0.03223 2.77809 D66 -1.53307 0.00003 0.00000 0.03323 0.03318 -1.49989 D67 -1.62926 -0.00002 0.00000 0.00391 0.00394 -1.62533 D68 0.54431 0.00000 0.00000 0.00542 0.00542 0.54974 D69 2.54857 0.00000 0.00000 0.00635 0.00638 2.55495 D70 -2.95898 -0.00004 0.00000 0.00207 0.00208 -2.95690 D71 -0.78541 -0.00002 0.00000 0.00358 0.00357 -0.78184 D72 1.21885 -0.00001 0.00000 0.00451 0.00452 1.22337 D73 -0.00705 0.00000 0.00000 0.00940 0.00940 0.00235 D74 -2.95687 0.00000 0.00000 0.00800 0.00798 -2.94888 D75 2.94636 0.00001 0.00000 0.00403 0.00403 2.95039 D76 -0.00346 0.00002 0.00000 0.00262 0.00262 -0.00084 D77 -0.45588 0.00004 0.00000 0.02362 0.02362 -0.43226 D78 0.39540 0.00000 0.00000 -0.00009 -0.00007 0.39533 D79 0.01781 -0.00003 0.00000 -0.03545 -0.03544 -0.01763 D80 -2.16217 -0.00002 0.00000 -0.03739 -0.03740 -2.19957 D81 2.10763 -0.00003 0.00000 -0.03851 -0.03853 2.06910 D82 2.19863 -0.00001 0.00000 -0.03652 -0.03652 2.16211 D83 0.01865 0.00001 0.00000 -0.03846 -0.03848 -0.01982 D84 -1.99473 -0.00001 0.00000 -0.03959 -0.03960 -2.03433 D85 -2.07037 -0.00001 0.00000 -0.03747 -0.03745 -2.10781 D86 2.03284 0.00001 0.00000 -0.03941 -0.03940 1.99344 D87 0.01946 -0.00001 0.00000 -0.04053 -0.04053 -0.02107 D88 -0.55916 0.00002 0.00000 0.00413 0.00411 -0.55505 D89 1.63863 -0.00002 0.00000 0.00454 0.00447 1.64309 D90 -2.58882 -0.00002 0.00000 0.00475 0.00470 -2.58413 D91 2.17825 0.00000 0.00000 -0.00931 -0.00933 2.16892 D92 -1.88504 0.00000 0.00000 -0.01121 -0.01120 -1.89624 D93 0.15560 -0.00001 0.00000 -0.00976 -0.00977 0.14583 D94 -2.17077 0.00000 0.00000 -0.00147 -0.00147 -2.17224 D95 1.89485 -0.00001 0.00000 -0.00298 -0.00300 1.89186 D96 -0.14790 0.00001 0.00000 -0.00129 -0.00130 -0.14920 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.051468 0.001800 NO RMS Displacement 0.013347 0.001200 NO Predicted change in Energy=-2.109602D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384040 0.670668 -0.019402 2 6 0 0.227406 0.029015 -1.295591 3 6 0 0.193700 -1.369188 -1.351914 4 6 0 -1.421685 -2.039302 -0.138571 5 6 0 -1.020972 -1.443505 1.050911 6 6 0 -1.000422 -0.037610 1.111089 7 1 0 -0.147527 -2.044837 -2.112893 8 1 0 -0.092744 0.783128 -1.988077 9 1 0 -0.527962 0.465329 1.949932 10 1 0 -1.286408 -3.110257 -0.285459 11 1 0 -0.564138 -2.030568 1.842047 12 1 0 -1.209988 1.743994 -0.078295 13 6 0 -2.479300 0.139762 -0.912395 14 6 0 -2.509902 -1.401351 -0.969634 15 1 0 -2.400285 0.561858 -1.931455 16 1 0 -3.448765 0.510425 -0.515471 17 1 0 -2.466700 -1.749436 -2.018382 18 1 0 -3.485814 -1.762284 -0.579275 19 6 0 1.998868 -0.762650 -0.052169 20 1 0 3.041404 -0.770348 -0.394128 21 1 0 1.841854 -0.804366 1.033568 22 8 0 1.364219 0.438593 -0.568008 23 8 0 1.314931 -1.887155 -0.666368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.153400 0.000000 3 C 2.902733 1.399743 0.000000 4 C 2.712849 2.887236 2.128549 0.000000 5 C 2.397314 3.038558 2.693422 1.389393 0.000000 6 C 1.388103 2.702611 3.043913 2.397057 1.407332 7 H 3.644947 2.260403 1.073326 2.349778 3.336790 8 H 2.357069 1.072715 2.262568 3.626687 3.880071 9 H 2.157153 3.360709 3.845573 3.381384 2.166781 10 H 3.791532 3.628640 2.521779 1.089414 2.152767 11 H 3.381405 3.835778 3.348601 2.158312 1.085926 12 H 1.088941 2.547364 3.644770 3.789693 3.386884 13 C 1.509601 2.735939 3.100812 2.542769 2.913422 14 C 2.542394 3.105648 2.730684 1.510584 2.510238 15 H 2.168073 2.755540 3.285355 3.307283 3.849479 16 H 2.129519 3.788743 4.183316 3.279056 3.487918 17 H 3.320388 3.308099 2.768844 2.170200 3.406506 18 H 3.263460 4.184479 3.780254 2.128753 2.972301 19 C 3.674171 2.304541 2.305614 3.652052 3.286302 20 H 4.669207 3.061079 3.063557 4.647011 4.363964 21 H 3.700116 2.953972 2.953974 3.680987 2.933355 22 O 2.812072 1.410488 2.291876 3.753084 3.442721 23 O 3.774317 2.291363 1.412595 2.791198 2.932971 6 7 8 9 10 6 C 0.000000 7 H 3.892358 0.000000 8 H 3.332014 2.831248 0.000000 9 H 1.086196 4.790846 3.974710 0.000000 10 H 3.387225 2.402433 4.413863 4.284510 0.000000 11 H 2.167146 3.976848 4.775871 2.498489 2.492726 12 H 2.152363 4.429859 2.412212 2.492759 4.859271 13 C 2.512575 3.413332 2.695675 3.479458 3.518333 14 C 2.909936 2.702209 3.413477 3.992047 2.210293 15 H 3.402360 3.450028 2.318817 4.310461 4.175458 16 H 2.990054 4.469820 3.675025 3.822477 4.223509 17 H 3.856670 2.339820 3.471378 4.940789 2.499589 18 H 3.465401 3.684560 4.469538 4.484198 2.596295 19 C 3.297664 3.240000 3.242222 3.449813 4.044591 20 H 4.374807 3.840281 3.844065 4.445434 4.921071 21 H 2.944903 3.923854 3.923410 2.840400 4.104021 22 O 2.938990 3.292336 2.063502 3.149775 4.438468 23 O 3.455579 2.063028 3.295280 3.971833 2.899662 11 12 13 14 15 11 H 0.000000 12 H 4.283941 0.000000 13 C 3.995638 2.209171 0.000000 14 C 3.476702 3.518161 1.542479 0.000000 15 H 4.932689 2.499691 1.105844 2.188905 0.000000 16 H 4.509501 2.593248 1.111216 2.177754 1.762659 17 H 4.312967 4.188952 2.189163 1.105849 2.313881 18 H 3.804072 4.210030 2.177572 1.111332 2.899725 19 C 3.429966 4.071941 4.648475 4.645286 4.963726 20 H 4.425897 4.949343 5.619170 5.616615 5.809485 21 H 2.818866 4.128452 4.832238 4.827731 5.352912 22 O 3.952680 2.927530 3.870470 4.307611 4.005704 23 O 3.137454 4.461647 4.308726 3.867470 4.626115 16 17 18 19 20 16 H 0.000000 17 H 2.886202 0.000000 18 H 2.273907 1.763459 0.000000 19 C 5.613561 4.978055 5.599897 0.000000 20 H 6.616448 5.825463 6.604755 1.097213 0.000000 21 H 5.667349 5.363879 5.648267 1.097825 1.865046 22 O 4.813806 4.644028 5.326050 1.453222 2.074783 23 O 5.335163 4.018413 4.803159 1.452419 2.074145 21 22 23 21 H 0.000000 22 O 2.082818 0.000000 23 O 2.083234 2.328349 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 -1.006237 1.358530 0.283895 2 6 0 0.622682 0.694468 -0.958190 3 6 0 0.622486 -0.705227 -0.946564 4 6 0 -0.978923 -1.354153 0.296460 5 6 0 -0.594989 -0.691900 1.455956 6 6 0 -0.608136 0.715347 1.447794 7 1 0 0.299049 -1.424993 -1.674130 8 1 0 0.286039 1.406197 -1.686770 9 1 0 -0.149540 1.269577 2.261638 10 1 0 -0.817813 -2.427428 0.201883 11 1 0 -0.125892 -1.228764 2.275077 12 1 0 -0.857742 2.431593 0.173094 13 6 0 -2.086676 0.758831 -0.583230 14 6 0 -2.080356 -0.783534 -0.565574 15 1 0 -2.015672 1.132739 -1.621518 16 1 0 -3.065526 1.124999 -0.205638 17 1 0 -2.026705 -1.180977 -1.596139 18 1 0 -3.048170 -1.148363 -0.159012 19 6 0 2.409988 0.006736 0.323790 20 1 0 3.453110 0.007419 -0.016466 21 1 0 2.251790 0.014019 1.410132 22 8 0 1.747898 1.165984 -0.250349 23 8 0 1.754357 -1.162310 -0.235673 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9559686 1.0796506 0.9922253 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0763769407 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\dioxole_cyclo_endo_ts_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.012325 -0.000047 -0.005377 Ang= 1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.614058383712E-02 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9998 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 0.000435601 -0.000169461 0.000072238 2 6 -0.000260052 -0.000143776 0.000000333 3 6 -0.000150898 0.000260800 0.000127047 4 6 0.000128581 0.000007174 0.000199744 5 6 0.000044608 -0.000331443 -0.000085866 6 6 -0.000061079 0.000409747 -0.000028450 7 1 0.000096629 0.000045779 -0.000326350 8 1 0.000210960 -0.000018892 -0.000224333 9 1 -0.000056407 0.000009738 0.000015346 10 1 -0.000070099 -0.000047594 0.000069998 11 1 -0.000101888 -0.000015632 0.000036292 12 1 -0.000033277 0.000043379 0.000083272 13 6 -0.000006508 -0.000008068 -0.000034268 14 6 0.000150203 -0.000079935 -0.000045610 15 1 -0.000043452 0.000015892 -0.000007141 16 1 0.000011795 0.000000656 0.000051716 17 1 0.000047198 0.000035042 0.000149833 18 1 0.000001863 -0.000016561 -0.000053869 19 6 -0.000053419 -0.000022064 0.000121708 20 1 0.000010361 0.000002053 0.000015489 21 1 -0.000021828 -0.000007637 0.000023259 22 8 -0.000176698 0.000142694 -0.000075471 23 8 -0.000102195 -0.000111891 -0.000084916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435601 RMS 0.000131384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311893 RMS 0.000061691 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07416 0.00104 0.00195 0.00321 0.00513 Eigenvalues --- 0.00840 0.00858 0.01032 0.01163 0.01345 Eigenvalues --- 0.01445 0.01574 0.01766 0.01888 0.02112 Eigenvalues --- 0.02379 0.02451 0.02563 0.02719 0.02822 Eigenvalues --- 0.03461 0.04210 0.04946 0.05012 0.05171 Eigenvalues --- 0.05270 0.05677 0.05834 0.06554 0.06794 Eigenvalues --- 0.07117 0.07559 0.08539 0.08925 0.09868 Eigenvalues --- 0.10216 0.10427 0.10671 0.12486 0.19382 Eigenvalues --- 0.21236 0.22082 0.22871 0.23624 0.23958 Eigenvalues --- 0.24822 0.25114 0.25156 0.26283 0.26620 Eigenvalues --- 0.26868 0.27605 0.28108 0.29868 0.30620 Eigenvalues --- 0.32148 0.32505 0.35438 0.36233 0.42174 Eigenvalues --- 0.54436 0.55370 0.61873 Eigenvectors required to have negative eigenvalues: R1 R9 D32 D30 D34 1 -0.52004 -0.46655 -0.21552 -0.20299 0.19394 D38 D28 D49 R13 R3 1 0.18059 0.16981 -0.15112 -0.14802 -0.14446 RFO step: Lambda0=3.729649259D-07 Lambda=-2.70629135D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00596588 RMS(Int)= 0.00002295 Iteration 2 RMS(Cart)= 0.00002373 RMS(Int)= 0.00001011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06934 -0.00020 0.00000 -0.01729 -0.01729 4.05204 R2 2.62313 -0.00011 0.00000 0.00055 0.00056 2.62369 R3 4.45421 0.00012 0.00000 0.00600 0.00599 4.46021 R4 2.05780 0.00003 0.00000 0.00046 0.00046 2.05826 R5 2.85273 0.00000 0.00000 0.00079 0.00079 2.85352 R6 2.64513 -0.00012 0.00000 -0.00041 -0.00041 2.64472 R7 2.02714 0.00002 0.00000 0.00078 0.00079 2.02793 R8 2.66544 -0.00014 0.00000 0.00140 0.00140 2.66683 R9 4.02238 -0.00007 0.00000 0.02125 0.02125 4.04363 R10 2.02829 0.00007 0.00000 0.00008 0.00007 2.02836 R11 2.66942 -0.00010 0.00000 -0.00197 -0.00196 2.66746 R12 2.62557 -0.00006 0.00000 -0.00155 -0.00154 2.62403 R13 4.44044 0.00013 0.00000 0.01908 0.01907 4.45951 R14 2.05869 0.00003 0.00000 -0.00027 -0.00027 2.05842 R15 2.85459 -0.00007 0.00000 -0.00114 -0.00112 2.85347 R16 2.65947 0.00031 0.00000 0.00100 0.00101 2.66049 R17 2.05210 -0.00001 0.00000 0.00010 0.00010 2.05220 R18 2.05261 -0.00001 0.00000 -0.00031 -0.00031 2.05230 R19 4.42162 -0.00008 0.00000 -0.02171 -0.02173 4.39989 R20 2.91486 0.00000 0.00000 0.00010 0.00009 2.91496 R21 2.08974 0.00001 0.00000 -0.00015 -0.00015 2.08959 R22 2.09989 0.00001 0.00000 0.00006 0.00006 2.09996 R23 2.08975 -0.00009 0.00000 -0.00033 -0.00032 2.08943 R24 2.10011 -0.00002 0.00000 -0.00010 -0.00010 2.10001 R25 2.07343 0.00001 0.00000 -0.00007 -0.00007 2.07336 R26 2.07459 0.00003 0.00000 0.00004 0.00004 2.07463 R27 2.74619 0.00009 0.00000 -0.00014 -0.00014 2.74605 R28 2.74467 0.00006 0.00000 0.00114 0.00114 2.74581 A1 1.69492 0.00007 0.00000 0.00636 0.00638 1.70131 A2 1.71332 0.00003 0.00000 -0.00063 -0.00064 1.71268 A3 1.65848 -0.00006 0.00000 0.00212 0.00211 1.66059 A4 2.15695 0.00007 0.00000 0.00637 0.00635 2.16330 A5 2.09764 -0.00003 0.00000 -0.00109 -0.00110 2.09654 A6 2.09766 0.00000 0.00000 -0.00222 -0.00225 2.09540 A7 1.39005 0.00004 0.00000 0.00019 0.00019 1.39024 A8 1.49090 -0.00005 0.00000 0.00134 0.00137 1.49226 A9 2.01597 0.00001 0.00000 0.00010 0.00009 2.01607 A10 1.87913 0.00003 0.00000 0.00236 0.00236 1.88149 A11 1.78329 -0.00021 0.00000 -0.00552 -0.00552 1.77777 A12 2.30374 -0.00005 0.00000 -0.00344 -0.00348 2.30026 A13 1.90734 0.00007 0.00000 -0.00085 -0.00085 1.90649 A14 1.94916 -0.00003 0.00000 -0.00099 -0.00102 1.94814 A15 1.88579 0.00004 0.00000 -0.00222 -0.00223 1.88356 A16 2.29827 -0.00005 0.00000 0.00039 0.00039 2.29866 A17 1.90459 0.00006 0.00000 0.00136 0.00134 1.90593 A18 1.78268 -0.00017 0.00000 -0.00572 -0.00570 1.77698 A19 1.94508 -0.00002 0.00000 0.00229 0.00228 1.94736 A20 1.70534 0.00003 0.00000 -0.00205 -0.00204 1.70329 A21 1.70963 0.00006 0.00000 0.00344 0.00344 1.71307 A22 1.67112 -0.00007 0.00000 -0.00895 -0.00894 1.66218 A23 2.16995 0.00003 0.00000 -0.00427 -0.00426 2.16569 A24 2.09575 -0.00003 0.00000 0.00035 0.00035 2.09610 A25 2.09171 0.00002 0.00000 0.00284 0.00280 2.09451 A26 1.38682 0.00005 0.00000 0.00410 0.00410 1.39093 A27 1.50011 -0.00006 0.00000 -0.00709 -0.00709 1.49302 A28 2.01578 0.00000 0.00000 -0.00002 -0.00002 2.01576 A29 2.05918 -0.00004 0.00000 0.00084 0.00084 2.06002 A30 2.10973 0.00002 0.00000 0.00022 0.00022 2.10994 A31 2.09759 0.00002 0.00000 -0.00045 -0.00046 2.09713 A32 2.06107 -0.00003 0.00000 -0.00058 -0.00058 2.06049 A33 2.10936 0.00001 0.00000 0.00038 0.00038 2.10974 A34 2.09662 0.00002 0.00000 0.00033 0.00032 2.09695 A35 1.77930 -0.00012 0.00000 -0.00175 -0.00177 1.77753 A36 0.96222 -0.00002 0.00000 -0.00038 -0.00041 0.96182 A37 1.96895 0.00002 0.00000 -0.00005 -0.00007 1.96888 A38 1.93804 0.00001 0.00000 0.00051 0.00052 1.93856 A39 1.88007 -0.00003 0.00000 -0.00079 -0.00079 1.87928 A40 1.92685 -0.00002 0.00000 -0.00006 -0.00005 1.92680 A41 1.90627 0.00001 0.00000 0.00020 0.00020 1.90647 A42 1.83815 0.00000 0.00000 0.00019 0.00018 1.83834 A43 1.96843 0.00002 0.00000 0.00063 0.00060 1.96903 A44 1.93979 0.00006 0.00000 -0.00097 -0.00095 1.93884 A45 1.87780 -0.00002 0.00000 0.00078 0.00079 1.87859 A46 1.92720 -0.00005 0.00000 -0.00043 -0.00043 1.92677 A47 1.90591 0.00002 0.00000 0.00040 0.00041 1.90632 A48 1.83920 -0.00001 0.00000 -0.00042 -0.00043 1.83877 A49 1.68783 0.00003 0.00000 0.00986 0.00988 1.69771 A50 2.03070 0.00000 0.00000 0.00008 0.00008 2.03077 A51 1.88612 -0.00002 0.00000 -0.00008 -0.00008 1.88604 A52 1.88620 -0.00001 0.00000 -0.00016 -0.00015 1.88605 A53 1.89653 0.00002 0.00000 0.00078 0.00079 1.89732 A54 1.89806 0.00000 0.00000 -0.00054 -0.00054 1.89753 A55 1.85900 0.00001 0.00000 -0.00010 -0.00011 1.85889 A56 1.87031 -0.00007 0.00000 -0.00052 -0.00052 1.86979 A57 1.87036 -0.00008 0.00000 -0.00050 -0.00049 1.86986 D1 1.00380 -0.00002 0.00000 -0.00354 -0.00355 1.00025 D2 -1.00403 -0.00001 0.00000 -0.00100 -0.00101 -1.00504 D3 3.13296 -0.00002 0.00000 -0.00325 -0.00325 3.12971 D4 1.12512 -0.00002 0.00000 -0.00072 -0.00071 1.12441 D5 -1.11343 -0.00001 0.00000 -0.00282 -0.00283 -1.11626 D6 -3.12126 -0.00001 0.00000 -0.00029 -0.00029 -3.12155 D7 -1.13395 0.00004 0.00000 -0.00213 -0.00212 -1.13607 D8 1.81584 0.00005 0.00000 -0.00137 -0.00136 1.81448 D9 -1.23740 0.00004 0.00000 -0.00133 -0.00134 -1.23874 D10 1.71239 0.00005 0.00000 -0.00056 -0.00057 1.71181 D11 -2.94522 -0.00003 0.00000 -0.00509 -0.00509 -2.95031 D12 0.00456 -0.00003 0.00000 -0.00432 -0.00432 0.00024 D13 0.61242 0.00002 0.00000 0.00376 0.00375 0.61617 D14 -2.72098 0.00003 0.00000 0.00452 0.00452 -2.71646 D15 1.19289 -0.00001 0.00000 -0.00295 -0.00294 1.18995 D16 -0.98075 0.00000 0.00000 -0.00323 -0.00322 -0.98397 D17 -2.98507 0.00000 0.00000 -0.00327 -0.00326 -2.98834 D18 -0.57408 -0.00006 0.00000 -0.01126 -0.01126 -0.58534 D19 -2.74772 -0.00005 0.00000 -0.01154 -0.01154 -2.75926 D20 1.53114 -0.00005 0.00000 -0.01158 -0.01158 1.51956 D21 1.63450 -0.00001 0.00000 -0.00345 -0.00346 1.63104 D22 -0.53914 -0.00001 0.00000 -0.00373 -0.00374 -0.54288 D23 -2.54347 0.00000 0.00000 -0.00377 -0.00378 -2.54725 D24 2.96497 0.00001 0.00000 -0.00257 -0.00257 2.96240 D25 0.79133 0.00001 0.00000 -0.00285 -0.00285 0.78848 D26 -1.21300 0.00001 0.00000 -0.00290 -0.00290 -1.21589 D27 -0.00441 0.00003 0.00000 0.00323 0.00325 -0.00116 D28 1.80918 0.00018 0.00000 0.00134 0.00134 1.81052 D29 -1.92968 0.00017 0.00000 0.01031 0.01032 -1.91936 D30 -1.79270 -0.00019 0.00000 -0.01376 -0.01374 -1.80644 D31 0.02089 -0.00004 0.00000 -0.01566 -0.01565 0.00524 D32 2.56522 -0.00005 0.00000 -0.00669 -0.00668 2.55854 D33 1.91960 -0.00017 0.00000 -0.00240 -0.00239 1.91721 D34 -2.55000 -0.00002 0.00000 -0.00429 -0.00430 -2.55429 D35 -0.00567 -0.00003 0.00000 0.00468 0.00468 -0.00099 D36 1.89839 -0.00006 0.00000 -0.00631 -0.00630 1.89208 D37 -0.08872 -0.00001 0.00000 -0.00601 -0.00600 -0.09472 D38 -2.78353 0.00002 0.00000 0.00377 0.00379 -2.77975 D39 -0.99720 -0.00003 0.00000 -0.00118 -0.00119 -0.99838 D40 -3.12609 -0.00002 0.00000 -0.00188 -0.00189 -3.12798 D41 1.11855 -0.00002 0.00000 -0.00063 -0.00063 1.11791 D42 1.00987 -0.00002 0.00000 -0.00316 -0.00315 1.00672 D43 -1.11902 -0.00001 0.00000 -0.00386 -0.00385 -1.12287 D44 3.12561 -0.00001 0.00000 -0.00261 -0.00260 3.12302 D45 -1.23392 -0.00013 0.00000 0.00575 0.00574 -1.22818 D46 2.51523 -0.00014 0.00000 -0.00312 -0.00314 2.51209 D47 0.09777 0.00005 0.00000 -0.00146 -0.00146 0.09630 D48 -1.89549 0.00006 0.00000 0.00324 0.00324 -1.89225 D49 2.77118 0.00003 0.00000 0.00493 0.00495 2.77613 D50 1.14163 -0.00007 0.00000 -0.00518 -0.00518 1.13645 D51 -1.80501 -0.00009 0.00000 -0.00860 -0.00861 -1.81361 D52 1.24380 -0.00006 0.00000 -0.00534 -0.00534 1.23847 D53 -1.70284 -0.00007 0.00000 -0.00876 -0.00876 -1.71160 D54 2.95457 0.00001 0.00000 -0.00228 -0.00228 2.95229 D55 0.00793 0.00000 0.00000 -0.00570 -0.00570 0.00223 D56 -0.62459 -0.00001 0.00000 0.00592 0.00593 -0.61867 D57 2.71196 -0.00002 0.00000 0.00250 0.00250 2.71446 D58 -2.44465 0.00002 0.00000 0.00439 0.00437 -2.44027 D59 1.75539 0.00001 0.00000 0.00191 0.00190 1.75729 D60 -0.28453 0.00001 0.00000 0.00091 0.00092 -0.28361 D61 -1.18260 0.00002 0.00000 -0.00605 -0.00604 -1.18865 D62 0.99246 0.00001 0.00000 -0.00690 -0.00689 0.98557 D63 2.99767 0.00000 0.00000 -0.00747 -0.00746 2.99021 D64 0.60303 0.00001 0.00000 -0.01327 -0.01327 0.58975 D65 2.77809 0.00000 0.00000 -0.01411 -0.01412 2.76397 D66 -1.49989 0.00000 0.00000 -0.01468 -0.01469 -1.51457 D67 -1.62533 0.00001 0.00000 -0.00437 -0.00437 -1.62970 D68 0.54974 0.00000 0.00000 -0.00521 -0.00522 0.54452 D69 2.55495 0.00000 0.00000 -0.00578 -0.00579 2.54916 D70 -2.95690 -0.00002 0.00000 -0.00538 -0.00538 -2.96228 D71 -0.78184 -0.00003 0.00000 -0.00623 -0.00623 -0.78807 D72 1.22337 -0.00003 0.00000 -0.00680 -0.00679 1.21658 D73 0.00235 0.00000 0.00000 -0.00153 -0.00152 0.00083 D74 -2.94888 -0.00001 0.00000 -0.00229 -0.00229 -2.95118 D75 2.95039 0.00001 0.00000 0.00195 0.00195 2.95235 D76 -0.00084 0.00000 0.00000 0.00118 0.00118 0.00034 D77 -0.43226 0.00002 0.00000 -0.00600 -0.00599 -0.43825 D78 0.39533 -0.00001 0.00000 -0.00113 -0.00113 0.39421 D79 -0.01763 0.00003 0.00000 0.01511 0.01512 -0.00252 D80 -2.19957 -0.00002 0.00000 0.01626 0.01625 -2.18332 D81 2.06910 0.00002 0.00000 0.01678 0.01677 2.08588 D82 2.16211 0.00004 0.00000 0.01571 0.01571 2.17782 D83 -0.01982 -0.00001 0.00000 0.01685 0.01684 -0.00298 D84 -2.03433 0.00003 0.00000 0.01737 0.01737 -2.01697 D85 -2.10781 0.00004 0.00000 0.01601 0.01602 -2.09180 D86 1.99344 -0.00001 0.00000 0.01715 0.01715 2.01059 D87 -0.02107 0.00003 0.00000 0.01767 0.01767 -0.00340 D88 -0.55505 -0.00002 0.00000 -0.00084 -0.00082 -0.55587 D89 1.64309 0.00000 0.00000 -0.00106 -0.00106 1.64203 D90 -2.58413 -0.00002 0.00000 -0.00105 -0.00104 -2.58517 D91 2.16892 0.00003 0.00000 0.00469 0.00469 2.17361 D92 -1.89624 0.00003 0.00000 0.00525 0.00526 -1.89099 D93 0.14583 0.00004 0.00000 0.00497 0.00497 0.15080 D94 -2.17224 -0.00003 0.00000 -0.00197 -0.00197 -2.17420 D95 1.89186 -0.00003 0.00000 -0.00160 -0.00160 1.89025 D96 -0.14920 -0.00006 0.00000 -0.00219 -0.00219 -0.15139 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.025561 0.001800 NO RMS Displacement 0.005965 0.001200 NO Predicted change in Energy=-1.344447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.374979 0.667944 -0.021863 2 6 0 0.223713 0.029989 -1.300535 3 6 0 0.194294 -1.368075 -1.357283 4 6 0 -1.426146 -2.042734 -0.133461 5 6 0 -1.020884 -1.445803 1.052955 6 6 0 -0.993917 -0.039368 1.110458 7 1 0 -0.147622 -2.044870 -2.116984 8 1 0 -0.091441 0.780946 -1.999361 9 1 0 -0.519629 0.463257 1.948246 10 1 0 -1.293888 -3.114118 -0.278905 11 1 0 -0.567847 -2.033041 1.846214 12 1 0 -1.200046 1.741392 -0.080432 13 6 0 -2.476873 0.139228 -0.908678 14 6 0 -2.507146 -1.401762 -0.970517 15 1 0 -2.406201 0.564477 -1.926952 16 1 0 -3.443167 0.508334 -0.502586 17 1 0 -2.454690 -1.746405 -2.019802 18 1 0 -3.486548 -1.764039 -0.590433 19 6 0 1.991937 -0.758099 -0.050090 20 1 0 3.036472 -0.765818 -0.385765 21 1 0 1.828328 -0.799035 1.034725 22 8 0 1.359889 0.441876 -0.571826 23 8 0 1.312121 -1.884360 -0.667064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.144250 0.000000 3 C 2.896780 1.399524 0.000000 4 C 2.713456 2.894871 2.139797 0.000000 5 C 2.397612 3.043994 2.700360 1.388577 0.000000 6 C 1.388398 2.701911 3.044184 2.397422 1.407869 7 H 3.640782 2.260424 1.073361 2.359871 3.342152 8 H 2.360241 1.073134 2.261017 3.638157 3.890875 9 H 2.157510 3.360782 3.845774 3.381606 2.167328 10 H 3.791653 3.637616 2.535005 1.089270 2.152128 11 H 3.381789 3.845086 3.359379 2.157749 1.085979 12 H 1.089184 2.538630 3.639136 3.791245 3.387458 13 C 1.510017 2.731053 3.099732 2.542822 2.912084 14 C 2.542721 3.101034 2.729194 1.509989 2.511046 15 H 2.168753 2.755817 3.289659 3.312804 3.852295 16 H 2.129312 3.783060 4.181212 3.273007 3.479341 17 H 3.314606 3.293442 2.756661 2.168870 3.404115 18 H 3.270556 4.181963 3.780666 2.128791 2.980184 19 C 3.656572 2.304628 2.304853 3.652469 3.281270 20 H 4.652848 3.062960 3.063419 4.648562 4.358260 21 H 3.678258 2.952204 2.952215 3.674649 2.921755 22 O 2.798762 1.411227 2.291610 3.758649 3.445479 23 O 3.761788 2.291429 1.411556 2.794266 2.931503 6 7 8 9 10 6 C 0.000000 7 H 3.892896 0.000000 8 H 3.340412 2.828820 0.000000 9 H 1.086033 4.791156 3.983449 0.000000 10 H 3.387388 2.415731 4.424632 4.284540 0.000000 11 H 2.167396 3.985432 4.788938 2.498848 2.492386 12 H 2.152164 4.426163 2.415316 2.492414 4.860470 13 C 2.511566 3.414044 2.700310 3.478191 3.518569 14 C 2.911432 2.700987 3.414435 3.993456 2.209634 15 H 3.403680 3.456296 2.325987 4.311213 4.181550 16 H 2.983406 4.470542 3.680858 3.815191 4.218007 17 H 3.853098 2.328323 3.460182 4.936848 2.499765 18 H 3.475735 3.682071 4.470880 4.495369 2.593746 19 C 3.283104 3.241225 3.241724 3.434096 4.049670 20 H 4.360097 3.843377 3.844477 4.427650 4.927266 21 H 2.923679 3.922977 3.922694 2.817943 4.102860 22 O 2.932930 3.293024 2.063778 3.143852 4.446732 23 O 3.446940 2.063706 3.293760 3.963137 2.907621 11 12 13 14 15 11 H 0.000000 12 H 4.284622 0.000000 13 C 3.994066 2.209798 0.000000 14 C 3.477551 3.518548 1.542528 0.000000 15 H 4.935933 2.499916 1.105764 2.188848 0.000000 16 H 4.499213 2.594270 1.111249 2.177972 1.762744 17 H 4.311429 4.183302 2.188767 1.105681 2.313254 18 H 3.811617 4.216188 2.177877 1.111276 2.894031 19 C 3.431317 4.054272 4.638171 4.637158 4.961395 20 H 4.424782 4.932282 5.611552 5.610531 5.810992 21 H 2.814771 4.107114 4.815797 4.814624 5.344337 22 O 3.960845 2.912640 3.863393 4.302547 4.004352 23 O 3.142125 4.449853 4.302297 3.861578 4.627099 16 17 18 19 20 16 H 0.000000 17 H 2.891864 0.000000 18 H 2.274484 1.762991 0.000000 19 C 5.599014 4.962762 5.596220 0.000000 20 H 6.604757 5.812442 6.602130 1.097174 0.000000 21 H 5.644572 5.345267 5.640946 1.097846 1.865075 22 O 4.804014 4.629926 5.324880 1.453146 2.074626 23 O 5.325861 4.004722 4.800789 1.453020 2.074524 21 22 23 21 H 0.000000 22 O 2.083339 0.000000 23 O 2.083382 2.328674 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992463 1.357084 0.290815 2 6 0 0.622146 0.699421 -0.957513 3 6 0 0.621490 -0.700102 -0.955972 4 6 0 -0.987858 -1.356368 0.292244 5 6 0 -0.597869 -0.702338 1.453406 6 6 0 -0.599838 0.705529 1.452267 7 1 0 0.295400 -1.414835 -1.687358 8 1 0 0.293437 1.413984 -1.687558 9 1 0 -0.138034 1.252252 2.269150 10 1 0 -0.833336 -2.429935 0.191813 11 1 0 -0.134893 -1.246592 2.271204 12 1 0 -0.839391 2.430529 0.187831 13 6 0 -2.081082 0.769355 -0.574999 14 6 0 -2.079653 -0.773170 -0.572587 15 1 0 -2.016582 1.153187 -1.610000 16 1 0 -3.055741 1.135114 -0.186241 17 1 0 -2.017529 -1.160065 -1.606503 18 1 0 -3.052383 -1.139357 -0.179343 19 6 0 2.402996 0.000609 0.327612 20 1 0 3.448306 0.000387 -0.005729 21 1 0 2.237545 0.001535 1.412919 22 8 0 1.747827 1.164567 -0.244740 23 8 0 1.747921 -1.164106 -0.242988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9528345 1.0821931 0.9950204 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1760558366 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\dioxole_cyclo_endo_ts_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003376 -0.000022 0.001535 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615275807905E-02 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9998 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 0.000071674 -0.000091185 0.000085912 2 6 -0.000048499 -0.000161726 0.000094741 3 6 0.000029298 0.000136530 0.000034894 4 6 0.000063116 0.000004453 0.000116391 5 6 -0.000049911 -0.000050969 -0.000119188 6 6 -0.000095090 0.000137135 -0.000137267 7 1 0.000001030 0.000011181 0.000043316 8 1 0.000043159 -0.000001829 -0.000006919 9 1 -0.000010836 0.000003635 0.000004087 10 1 0.000042893 -0.000000412 -0.000022103 11 1 -0.000007591 -0.000006354 -0.000001477 12 1 -0.000003013 -0.000005319 0.000001581 13 6 -0.000010614 0.000025147 0.000007193 14 6 -0.000110520 0.000034630 -0.000017805 15 1 -0.000026047 0.000015234 0.000006172 16 1 0.000008618 -0.000022285 0.000031315 17 1 -0.000029620 -0.000026596 -0.000013377 18 1 -0.000020295 0.000020240 -0.000009048 19 6 0.000021516 -0.000014643 -0.000016590 20 1 0.000002673 0.000001467 0.000008772 21 1 -0.000005554 0.000000653 -0.000004908 22 8 0.000025966 -0.000015949 -0.000050515 23 8 0.000107646 0.000006961 -0.000035177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161726 RMS 0.000054672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188982 RMS 0.000027134 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07501 0.00034 0.00199 0.00333 0.00512 Eigenvalues --- 0.00843 0.00863 0.01093 0.01166 0.01368 Eigenvalues --- 0.01445 0.01577 0.01765 0.01890 0.02114 Eigenvalues --- 0.02381 0.02454 0.02594 0.02720 0.02839 Eigenvalues --- 0.03465 0.04213 0.04949 0.05020 0.05176 Eigenvalues --- 0.05268 0.05677 0.05842 0.06554 0.06799 Eigenvalues --- 0.07117 0.07560 0.08539 0.08925 0.09871 Eigenvalues --- 0.10216 0.10427 0.10671 0.12490 0.19383 Eigenvalues --- 0.21241 0.22083 0.22866 0.23627 0.23957 Eigenvalues --- 0.24822 0.25114 0.25156 0.26283 0.26620 Eigenvalues --- 0.26869 0.27605 0.28108 0.29874 0.30621 Eigenvalues --- 0.32144 0.32507 0.35438 0.36249 0.42173 Eigenvalues --- 0.54438 0.55368 0.61889 Eigenvectors required to have negative eigenvalues: R1 R9 D32 D30 D34 1 -0.51885 -0.46674 -0.21475 -0.20136 0.19472 D38 D28 D49 R13 R3 1 0.18098 0.16955 -0.15163 -0.14884 -0.14487 RFO step: Lambda0=4.669874764D-08 Lambda=-6.46864958D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00778643 RMS(Int)= 0.00004905 Iteration 2 RMS(Cart)= 0.00005089 RMS(Int)= 0.00002264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05204 0.00005 0.00000 -0.02554 -0.02556 4.02648 R2 2.62369 -0.00019 0.00000 0.00081 0.00082 2.62451 R3 4.46021 0.00000 0.00000 -0.00870 -0.00868 4.45153 R4 2.05826 -0.00001 0.00000 0.00052 0.00052 2.05878 R5 2.85352 0.00000 0.00000 0.00074 0.00074 2.85426 R6 2.64472 -0.00011 0.00000 -0.00056 -0.00056 2.64416 R7 2.02793 0.00000 0.00000 0.00104 0.00104 2.02897 R8 2.66683 0.00001 0.00000 0.00251 0.00252 2.66935 R9 4.04363 0.00003 0.00000 0.02606 0.02602 4.06965 R10 2.02836 0.00000 0.00000 -0.00112 -0.00111 2.02725 R11 2.66746 0.00008 0.00000 -0.00189 -0.00189 2.66557 R12 2.62403 -0.00013 0.00000 -0.00190 -0.00189 2.62214 R13 4.45951 -0.00002 0.00000 0.00146 0.00146 4.46097 R14 2.05842 0.00001 0.00000 -0.00053 -0.00053 2.05789 R15 2.85347 0.00006 0.00000 0.00023 0.00020 2.85366 R16 2.66049 0.00004 0.00000 0.00024 0.00026 2.66075 R17 2.05220 0.00000 0.00000 0.00038 0.00038 2.05258 R18 2.05230 0.00000 0.00000 -0.00029 -0.00029 2.05202 R19 4.39989 0.00006 0.00000 -0.00642 -0.00639 4.39350 R20 2.91496 -0.00002 0.00000 0.00014 0.00012 2.91508 R21 2.08959 0.00000 0.00000 -0.00043 -0.00043 2.08916 R22 2.09996 0.00000 0.00000 0.00018 0.00018 2.10014 R23 2.08943 0.00001 0.00000 0.00015 0.00016 2.08960 R24 2.10001 0.00001 0.00000 -0.00008 -0.00008 2.09993 R25 2.07336 0.00000 0.00000 -0.00009 -0.00009 2.07327 R26 2.07463 0.00000 0.00000 0.00006 0.00006 2.07469 R27 2.74605 -0.00002 0.00000 -0.00110 -0.00110 2.74495 R28 2.74581 -0.00004 0.00000 0.00078 0.00077 2.74658 A1 1.70131 0.00000 0.00000 0.00555 0.00557 1.70688 A2 1.71268 0.00000 0.00000 -0.00186 -0.00187 1.71081 A3 1.66059 0.00002 0.00000 0.00805 0.00805 1.66864 A4 2.16330 -0.00001 0.00000 0.00768 0.00768 2.17098 A5 2.09654 0.00000 0.00000 -0.00054 -0.00055 2.09599 A6 2.09540 0.00000 0.00000 -0.00421 -0.00426 2.09114 A7 1.39024 0.00000 0.00000 -0.00019 -0.00018 1.39005 A8 1.49226 0.00002 0.00000 0.00413 0.00414 1.49640 A9 2.01607 -0.00001 0.00000 -0.00009 -0.00011 2.01596 A10 1.88149 0.00001 0.00000 0.00616 0.00613 1.88761 A11 1.77777 0.00005 0.00000 0.00184 0.00186 1.77964 A12 2.30026 0.00001 0.00000 -0.00459 -0.00462 2.29564 A13 1.90649 -0.00001 0.00000 -0.00154 -0.00158 1.90491 A14 1.94814 -0.00002 0.00000 -0.00262 -0.00269 1.94545 A15 1.88356 0.00000 0.00000 -0.00609 -0.00610 1.87746 A16 2.29866 0.00000 0.00000 0.00520 0.00511 2.30377 A17 1.90593 0.00000 0.00000 0.00133 0.00133 1.90727 A18 1.77698 0.00006 0.00000 0.00712 0.00713 1.78411 A19 1.94736 0.00000 0.00000 0.00043 0.00042 1.94778 A20 1.70329 -0.00001 0.00000 -0.00641 -0.00638 1.69692 A21 1.71307 -0.00002 0.00000 -0.00123 -0.00123 1.71184 A22 1.66218 0.00003 0.00000 -0.00337 -0.00339 1.65879 A23 2.16569 0.00000 0.00000 -0.00773 -0.00774 2.15795 A24 2.09610 0.00002 0.00000 0.00168 0.00166 2.09776 A25 2.09451 -0.00002 0.00000 0.00216 0.00213 2.09664 A26 1.39093 -0.00001 0.00000 -0.00303 -0.00302 1.38790 A27 1.49302 0.00001 0.00000 0.00006 0.00007 1.49309 A28 2.01576 0.00000 0.00000 0.00077 0.00075 2.01650 A29 2.06002 0.00001 0.00000 0.00130 0.00129 2.06130 A30 2.10994 -0.00001 0.00000 -0.00030 -0.00029 2.10965 A31 2.09713 0.00000 0.00000 -0.00085 -0.00085 2.09628 A32 2.06049 0.00001 0.00000 -0.00125 -0.00127 2.05923 A33 2.10974 -0.00001 0.00000 0.00052 0.00053 2.11026 A34 2.09695 0.00000 0.00000 0.00049 0.00050 2.09745 A35 1.77753 0.00004 0.00000 0.00315 0.00303 1.78057 A36 0.96182 0.00001 0.00000 0.00048 0.00047 0.96229 A37 1.96888 0.00000 0.00000 -0.00016 -0.00022 1.96866 A38 1.93856 0.00000 0.00000 0.00120 0.00121 1.93977 A39 1.87928 0.00000 0.00000 -0.00169 -0.00167 1.87762 A40 1.92680 0.00000 0.00000 0.00074 0.00076 1.92755 A41 1.90647 0.00000 0.00000 -0.00086 -0.00084 1.90563 A42 1.83834 0.00000 0.00000 0.00072 0.00071 1.83905 A43 1.96903 -0.00003 0.00000 -0.00007 -0.00011 1.96892 A44 1.93884 -0.00002 0.00000 -0.00047 -0.00048 1.93837 A45 1.87859 0.00002 0.00000 0.00117 0.00118 1.87978 A46 1.92677 0.00002 0.00000 0.00018 0.00021 1.92698 A47 1.90632 0.00000 0.00000 -0.00027 -0.00025 1.90607 A48 1.83877 0.00000 0.00000 -0.00056 -0.00056 1.83821 A49 1.69771 -0.00001 0.00000 0.00407 0.00405 1.70177 A50 2.03077 0.00000 0.00000 0.00001 0.00001 2.03079 A51 1.88604 0.00001 0.00000 0.00022 0.00023 1.88627 A52 1.88605 0.00001 0.00000 0.00017 0.00018 1.88622 A53 1.89732 0.00001 0.00000 0.00085 0.00085 1.89817 A54 1.89753 0.00001 0.00000 -0.00090 -0.00090 1.89662 A55 1.85889 -0.00004 0.00000 -0.00040 -0.00041 1.85848 A56 1.86979 0.00003 0.00000 -0.00009 -0.00009 1.86970 A57 1.86986 0.00001 0.00000 -0.00001 -0.00001 1.86985 D1 1.00025 0.00000 0.00000 -0.00745 -0.00746 0.99280 D2 -1.00504 -0.00002 0.00000 -0.00890 -0.00889 -1.01393 D3 3.12971 0.00000 0.00000 -0.00708 -0.00709 3.12262 D4 1.12441 -0.00002 0.00000 -0.00853 -0.00853 1.11589 D5 -1.11626 -0.00001 0.00000 -0.00584 -0.00587 -1.12213 D6 -3.12155 -0.00003 0.00000 -0.00729 -0.00730 -3.12886 D7 -1.13607 0.00001 0.00000 -0.00291 -0.00291 -1.13898 D8 1.81448 0.00000 0.00000 -0.00429 -0.00429 1.81019 D9 -1.23874 0.00001 0.00000 0.00052 0.00053 -1.23821 D10 1.71181 0.00000 0.00000 -0.00086 -0.00085 1.71096 D11 -2.95031 0.00001 0.00000 -0.00404 -0.00405 -2.95436 D12 0.00024 0.00000 0.00000 -0.00542 -0.00543 -0.00518 D13 0.61617 0.00003 0.00000 0.00898 0.00895 0.62512 D14 -2.71646 0.00003 0.00000 0.00760 0.00757 -2.70889 D15 1.18995 -0.00001 0.00000 -0.00819 -0.00820 1.18175 D16 -0.98397 -0.00001 0.00000 -0.00998 -0.00998 -0.99394 D17 -2.98834 -0.00001 0.00000 -0.01051 -0.01051 -2.99885 D18 -0.58534 -0.00002 0.00000 -0.01872 -0.01872 -0.60405 D19 -2.75926 -0.00002 0.00000 -0.02051 -0.02049 -2.77975 D20 1.51956 -0.00002 0.00000 -0.02104 -0.02103 1.49853 D21 1.63104 -0.00002 0.00000 -0.00815 -0.00817 1.62287 D22 -0.54288 -0.00001 0.00000 -0.00993 -0.00995 -0.55283 D23 -2.54725 -0.00002 0.00000 -0.01047 -0.01049 -2.55774 D24 2.96240 0.00000 0.00000 -0.00623 -0.00625 2.95615 D25 0.78848 0.00000 0.00000 -0.00802 -0.00802 0.78046 D26 -1.21589 0.00000 0.00000 -0.00855 -0.00856 -1.22445 D27 -0.00116 0.00000 0.00000 0.00935 0.00932 0.00816 D28 1.81052 -0.00005 0.00000 -0.01063 -0.01068 1.79984 D29 -1.91936 -0.00006 0.00000 0.00344 0.00342 -1.91594 D30 -1.80644 0.00002 0.00000 -0.00500 -0.00498 -1.81142 D31 0.00524 -0.00002 0.00000 -0.02498 -0.02498 -0.01975 D32 2.55854 -0.00004 0.00000 -0.01091 -0.01088 2.54767 D33 1.91721 0.00006 0.00000 0.01375 0.01373 1.93095 D34 -2.55429 0.00002 0.00000 -0.00622 -0.00627 -2.56057 D35 -0.00099 0.00000 0.00000 0.00785 0.00784 0.00684 D36 1.89208 0.00003 0.00000 -0.00153 -0.00156 1.89052 D37 -0.09472 0.00000 0.00000 -0.00876 -0.00875 -0.10347 D38 -2.77975 0.00002 0.00000 0.00675 0.00674 -2.77301 D39 -0.99838 0.00002 0.00000 -0.00778 -0.00775 -1.00613 D40 -3.12798 0.00001 0.00000 -0.00761 -0.00758 -3.13556 D41 1.11791 0.00000 0.00000 -0.00749 -0.00744 1.11048 D42 1.00672 0.00004 0.00000 -0.00539 -0.00538 1.00135 D43 -1.12287 0.00003 0.00000 -0.00521 -0.00521 -1.12808 D44 3.12302 0.00002 0.00000 -0.00509 -0.00507 3.11795 D45 -1.22818 0.00002 0.00000 0.02558 0.02563 -1.20255 D46 2.51209 0.00004 0.00000 0.01099 0.01101 2.52309 D47 0.09630 0.00001 0.00000 -0.00375 -0.00375 0.09256 D48 -1.89225 -0.00002 0.00000 -0.00078 -0.00077 -1.89302 D49 2.77613 -0.00001 0.00000 0.00897 0.00893 2.78506 D50 1.13645 0.00001 0.00000 -0.00245 -0.00246 1.13399 D51 -1.81361 0.00001 0.00000 -0.00326 -0.00327 -1.81688 D52 1.23847 -0.00001 0.00000 0.00071 0.00070 1.23917 D53 -1.71160 -0.00001 0.00000 -0.00010 -0.00011 -1.71170 D54 2.95229 -0.00002 0.00000 -0.00749 -0.00749 2.94480 D55 0.00223 -0.00001 0.00000 -0.00829 -0.00830 -0.00607 D56 -0.61867 -0.00002 0.00000 0.00492 0.00493 -0.61373 D57 2.71446 -0.00001 0.00000 0.00411 0.00413 2.71858 D58 -2.44027 0.00001 0.00000 0.00279 0.00280 -2.43748 D59 1.75729 0.00000 0.00000 0.00413 0.00410 1.76139 D60 -0.28361 0.00000 0.00000 0.00281 0.00280 -0.28081 D61 -1.18865 0.00001 0.00000 -0.00590 -0.00591 -1.19456 D62 0.98557 0.00000 0.00000 -0.00608 -0.00609 0.97948 D63 2.99021 0.00001 0.00000 -0.00632 -0.00633 2.98388 D64 0.58975 0.00001 0.00000 -0.01501 -0.01502 0.57474 D65 2.76397 0.00001 0.00000 -0.01519 -0.01519 2.74878 D66 -1.51457 0.00001 0.00000 -0.01543 -0.01544 -1.53001 D67 -1.62970 0.00001 0.00000 -0.00649 -0.00646 -1.63616 D68 0.54452 0.00000 0.00000 -0.00667 -0.00664 0.53788 D69 2.54916 0.00001 0.00000 -0.00691 -0.00689 2.54227 D70 -2.96228 0.00001 0.00000 -0.00296 -0.00295 -2.96523 D71 -0.78807 0.00001 0.00000 -0.00314 -0.00313 -0.79119 D72 1.21658 0.00001 0.00000 -0.00338 -0.00337 1.21320 D73 0.00083 -0.00001 0.00000 -0.00237 -0.00238 -0.00155 D74 -2.95118 0.00000 0.00000 -0.00101 -0.00102 -2.95219 D75 2.95235 -0.00001 0.00000 -0.00151 -0.00152 2.95083 D76 0.00034 0.00000 0.00000 -0.00015 -0.00015 0.00019 D77 -0.43825 0.00001 0.00000 -0.01932 -0.01937 -0.45762 D78 0.39421 0.00001 0.00000 -0.00378 -0.00378 0.39043 D79 -0.00252 0.00000 0.00000 0.02049 0.02050 0.01798 D80 -2.18332 0.00002 0.00000 0.02102 0.02105 -2.16227 D81 2.08588 0.00001 0.00000 0.02175 0.02175 2.10763 D82 2.17782 0.00000 0.00000 0.02252 0.02251 2.20034 D83 -0.00298 0.00002 0.00000 0.02305 0.02307 0.02008 D84 -2.01697 0.00001 0.00000 0.02378 0.02376 -1.99320 D85 -2.09180 0.00000 0.00000 0.02332 0.02332 -2.06848 D86 2.01059 0.00002 0.00000 0.02385 0.02387 2.03445 D87 -0.00340 0.00001 0.00000 0.02457 0.02457 0.02117 D88 -0.55587 0.00001 0.00000 0.00540 0.00540 -0.55047 D89 1.64203 -0.00002 0.00000 0.00510 0.00505 1.64708 D90 -2.58517 -0.00001 0.00000 0.00457 0.00455 -2.58062 D91 2.17361 0.00000 0.00000 0.00637 0.00637 2.17998 D92 -1.89099 0.00001 0.00000 0.00711 0.00711 -1.88388 D93 0.15080 0.00000 0.00000 0.00627 0.00626 0.15706 D94 -2.17420 0.00000 0.00000 -0.00176 -0.00176 -2.17597 D95 1.89025 -0.00001 0.00000 -0.00130 -0.00130 1.88895 D96 -0.15139 0.00000 0.00000 -0.00162 -0.00162 -0.15301 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.036845 0.001800 NO RMS Displacement 0.007786 0.001200 NO Predicted change in Energy=-3.254107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365793 0.663762 -0.026851 2 6 0 0.220504 0.027431 -1.299140 3 6 0 0.200596 -1.370549 -1.354806 4 6 0 -1.437046 -2.046677 -0.130544 5 6 0 -1.028117 -1.449474 1.053305 6 6 0 -0.991670 -0.043027 1.108640 7 1 0 -0.144722 -2.054137 -2.106012 8 1 0 -0.092739 0.772541 -2.005888 9 1 0 -0.514901 0.458095 1.945719 10 1 0 -1.305974 -3.117724 -0.277431 11 1 0 -0.579295 -2.037858 1.848385 12 1 0 -1.186970 1.736822 -0.085947 13 6 0 -2.477957 0.140427 -0.904659 14 6 0 -2.509451 -1.400257 -0.974622 15 1 0 -2.420451 0.571970 -1.920864 16 1 0 -3.438839 0.506582 -0.483089 17 1 0 -2.446905 -1.739895 -2.025076 18 1 0 -3.493351 -1.762927 -0.606856 19 6 0 1.996017 -0.749069 -0.050829 20 1 0 3.040832 -0.754717 -0.385518 21 1 0 1.831513 -0.787402 1.033975 22 8 0 1.360471 0.446109 -0.577677 23 8 0 1.319976 -1.880111 -0.664151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.130722 0.000000 3 C 2.890582 1.399230 0.000000 4 C 2.713358 2.900864 2.153564 0.000000 5 C 2.397192 3.045374 2.704619 1.387577 0.000000 6 C 1.388833 2.696616 3.041773 2.397613 1.408007 7 H 3.633305 2.262158 1.072775 2.360642 3.335759 8 H 2.355650 1.073686 2.258936 3.643085 3.894990 9 H 2.158089 3.354908 3.840488 3.381583 2.167629 10 H 3.790251 3.642256 2.546195 1.088989 2.152003 11 H 3.381396 3.848638 3.363623 2.156844 1.086181 12 H 1.089461 2.524843 3.631955 3.792017 3.387567 13 C 1.510410 2.729482 3.108107 2.542867 2.909200 14 C 2.542912 3.097783 2.736745 1.510093 2.511824 15 H 2.169797 2.767256 3.311146 3.321091 3.856230 16 H 2.128469 3.779724 4.186765 3.263525 3.463848 17 H 3.307458 3.281081 2.755892 2.168683 3.402019 18 H 3.278983 4.180593 3.789279 2.129737 2.988606 19 C 3.646702 2.305142 2.304372 3.670975 3.294703 20 H 4.643175 3.066059 3.063611 4.667501 4.371413 21 H 3.667969 2.950040 2.950632 3.691254 2.935336 22 O 2.789856 1.412560 2.291176 3.773594 3.458135 23 O 3.753771 2.291455 1.410556 2.813121 2.940857 6 7 8 9 10 6 C 0.000000 7 H 3.885341 0.000000 8 H 3.342681 2.828929 0.000000 9 H 1.085880 4.781723 3.986515 0.000000 10 H 3.387291 2.413179 4.426473 4.284235 0.000000 11 H 2.167170 3.978238 4.794841 2.498680 2.492642 12 H 2.152450 4.420216 2.411089 2.492887 4.859778 13 C 2.509198 3.421015 2.702136 3.475509 3.518878 14 C 2.913025 2.701767 3.409554 3.995009 2.210005 15 H 3.405515 3.479894 2.337884 4.312141 4.190080 16 H 2.970573 4.476871 3.685924 3.801431 4.210345 17 H 3.849318 2.324940 3.443081 4.932649 2.500880 18 H 3.487032 3.680434 4.466548 4.507743 2.593958 19 C 3.281637 3.241873 3.240440 3.427559 4.070014 20 H 4.358909 3.846602 3.844136 4.421405 4.948758 21 H 2.920622 3.920414 3.921344 2.808594 4.122379 22 O 2.935216 3.294335 2.063532 3.143994 4.461052 23 O 3.444034 2.062665 3.291289 3.955427 2.928626 11 12 13 14 15 11 H 0.000000 12 H 4.284754 0.000000 13 C 3.991127 2.210297 0.000000 14 C 3.478707 3.518517 1.542593 0.000000 15 H 4.940475 2.499055 1.105536 2.189286 0.000000 16 H 4.481846 2.596561 1.111344 2.177476 1.763119 17 H 4.310505 4.175550 2.189043 1.105767 2.314364 18 H 3.820409 4.223622 2.177720 1.111234 2.886083 19 C 3.449670 4.038848 4.640762 4.645071 4.974672 20 H 4.443207 4.916484 5.614964 5.618666 5.826062 21 H 2.835295 4.091109 4.815673 4.822243 5.353333 22 O 3.977256 2.897791 3.864439 4.306150 4.014395 23 O 3.153561 4.438614 4.308679 3.871842 4.645731 16 17 18 19 20 16 H 0.000000 17 H 2.899710 0.000000 18 H 2.273535 1.762648 0.000000 19 C 5.594745 4.961748 5.609834 0.000000 20 H 6.602010 5.811539 6.615212 1.097127 0.000000 21 H 5.634935 5.345082 5.656691 1.097876 1.865069 22 O 4.800623 4.622737 5.332943 1.452563 2.074252 23 O 5.326857 4.007639 4.815094 1.453427 2.074969 21 22 23 21 H 0.000000 22 O 2.083472 0.000000 23 O 2.083102 2.328179 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978262 1.354345 0.297023 2 6 0 0.622071 0.702113 -0.949374 3 6 0 0.625061 -0.697084 -0.958549 4 6 0 -1.005128 -1.358845 0.283382 5 6 0 -0.609601 -0.716035 1.447738 6 6 0 -0.596191 0.691882 1.456342 7 1 0 0.293211 -1.410806 -1.687468 8 1 0 0.298931 1.418110 -1.681310 9 1 0 -0.130205 1.228266 2.277490 10 1 0 -0.856213 -2.431895 0.172542 11 1 0 -0.153719 -1.270262 2.263086 12 1 0 -0.816724 2.427629 0.202712 13 6 0 -2.079070 0.784022 -0.565700 14 6 0 -2.085300 -0.758444 -0.584446 15 1 0 -2.025463 1.182447 -1.595552 16 1 0 -3.047068 1.148224 -0.158979 17 1 0 -2.014014 -1.131727 -1.622858 18 1 0 -3.064301 -1.124731 -0.207309 19 6 0 2.406127 -0.003354 0.328569 20 1 0 3.451920 -0.003037 -0.003101 21 1 0 2.238936 -0.008309 1.413629 22 8 0 1.752860 1.163110 -0.239357 23 8 0 1.750448 -1.165050 -0.248492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9542867 1.0800009 0.9929070 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.0771634116 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\dioxole_cyclo_endo_ts_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004044 0.000410 0.001831 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.614642556667E-02 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9998 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 -0.000102996 0.000114619 0.000049503 2 6 0.000128302 0.000169587 -0.000232653 3 6 -0.000087281 -0.000085514 0.000002265 4 6 -0.000005596 0.000048547 -0.000237212 5 6 0.000080616 0.000028674 0.000202726 6 6 0.000087384 -0.000126424 0.000105250 7 1 -0.000019852 0.000015964 -0.000089922 8 1 -0.000020262 0.000010620 0.000021823 9 1 0.000003806 -0.000006712 0.000001164 10 1 -0.000091141 -0.000012153 0.000044086 11 1 0.000014413 0.000008656 -0.000002711 12 1 0.000004936 -0.000008817 0.000000310 13 6 0.000049635 -0.000044326 -0.000043721 14 6 0.000205751 -0.000065359 0.000035831 15 1 0.000045768 -0.000025355 -0.000010840 16 1 -0.000018215 0.000028153 -0.000046665 17 1 -0.000007870 -0.000013553 -0.000001596 18 1 0.000040319 -0.000014143 0.000045586 19 6 -0.000036640 -0.000004197 0.000041634 20 1 -0.000004875 -0.000004764 -0.000014148 21 1 0.000008562 0.000000448 0.000010521 22 8 -0.000112527 0.000041007 0.000022860 23 8 -0.000162237 -0.000054959 0.000095909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237212 RMS 0.000078418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187023 RMS 0.000040286 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07605 0.00087 0.00197 0.00322 0.00508 Eigenvalues --- 0.00831 0.00864 0.01103 0.01168 0.01373 Eigenvalues --- 0.01427 0.01581 0.01765 0.01886 0.02118 Eigenvalues --- 0.02380 0.02453 0.02607 0.02720 0.02847 Eigenvalues --- 0.03466 0.04216 0.04951 0.05025 0.05184 Eigenvalues --- 0.05266 0.05675 0.05831 0.06554 0.06797 Eigenvalues --- 0.07117 0.07562 0.08539 0.08924 0.09873 Eigenvalues --- 0.10216 0.10427 0.10672 0.12493 0.19385 Eigenvalues --- 0.21256 0.22086 0.22866 0.23628 0.23957 Eigenvalues --- 0.24825 0.25114 0.25156 0.26283 0.26620 Eigenvalues --- 0.26870 0.27604 0.28107 0.29875 0.30623 Eigenvalues --- 0.32122 0.32508 0.35432 0.36263 0.42174 Eigenvalues --- 0.54440 0.55345 0.61854 Eigenvectors required to have negative eigenvalues: R1 R9 D32 D30 D34 1 -0.52348 -0.46057 -0.21631 -0.20238 0.19433 D38 D28 D49 R13 R3 1 0.18331 0.16889 -0.14948 -0.14601 -0.14487 RFO step: Lambda0=6.277430754D-08 Lambda=-1.44859942D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00649836 RMS(Int)= 0.00003353 Iteration 2 RMS(Cart)= 0.00003537 RMS(Int)= 0.00001481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02648 -0.00005 0.00000 0.02166 0.02165 4.04813 R2 2.62451 0.00018 0.00000 -0.00089 -0.00088 2.62364 R3 4.45153 0.00003 0.00000 0.00685 0.00687 4.45840 R4 2.05878 -0.00001 0.00000 -0.00045 -0.00045 2.05834 R5 2.85426 0.00000 0.00000 -0.00060 -0.00060 2.85366 R6 2.64416 0.00010 0.00000 0.00031 0.00031 2.64447 R7 2.02897 -0.00003 0.00000 -0.00086 -0.00086 2.02811 R8 2.66935 -0.00009 0.00000 -0.00211 -0.00211 2.66725 R9 4.06965 -0.00008 0.00000 -0.02194 -0.02197 4.04767 R10 2.02725 0.00002 0.00000 0.00085 0.00086 2.02811 R11 2.66557 -0.00009 0.00000 0.00169 0.00169 2.66726 R12 2.62214 0.00019 0.00000 0.00150 0.00150 2.62365 R13 4.46097 0.00001 0.00000 -0.00328 -0.00328 4.45768 R14 2.05789 0.00000 0.00000 0.00046 0.00046 2.05835 R15 2.85366 -0.00012 0.00000 0.00009 0.00006 2.85372 R16 2.66075 -0.00003 0.00000 -0.00018 -0.00016 2.66059 R17 2.05258 0.00000 0.00000 -0.00031 -0.00031 2.05228 R18 2.05202 0.00000 0.00000 0.00026 0.00026 2.05227 R19 4.39350 -0.00010 0.00000 0.00688 0.00689 4.40039 R20 2.91508 0.00001 0.00000 -0.00007 -0.00008 2.91500 R21 2.08916 0.00000 0.00000 0.00031 0.00031 2.08947 R22 2.10014 0.00001 0.00000 -0.00012 -0.00012 2.10002 R23 2.08960 0.00001 0.00000 -0.00011 -0.00010 2.08950 R24 2.09993 -0.00002 0.00000 0.00008 0.00008 2.10000 R25 2.07327 0.00000 0.00000 0.00006 0.00006 2.07333 R26 2.07469 0.00001 0.00000 -0.00004 -0.00004 2.07465 R27 2.74495 0.00005 0.00000 0.00094 0.00094 2.74588 R28 2.74658 0.00004 0.00000 -0.00069 -0.00070 2.74588 A1 1.70688 0.00002 0.00000 -0.00479 -0.00478 1.70210 A2 1.71081 0.00000 0.00000 0.00152 0.00152 1.71233 A3 1.66864 -0.00005 0.00000 -0.00638 -0.00638 1.66226 A4 2.17098 0.00000 0.00000 -0.00649 -0.00649 2.16449 A5 2.09599 -0.00001 0.00000 0.00058 0.00057 2.09656 A6 2.09114 0.00000 0.00000 0.00345 0.00341 2.09455 A7 1.39005 0.00000 0.00000 0.00007 0.00007 1.39013 A8 1.49640 -0.00002 0.00000 -0.00314 -0.00313 1.49328 A9 2.01596 0.00002 0.00000 0.00008 0.00006 2.01602 A10 1.88761 -0.00002 0.00000 -0.00501 -0.00503 1.88258 A11 1.77964 -0.00011 0.00000 -0.00078 -0.00076 1.77887 A12 2.29564 0.00001 0.00000 0.00394 0.00392 2.29955 A13 1.90491 0.00002 0.00000 0.00131 0.00130 1.90621 A14 1.94545 0.00000 0.00000 0.00206 0.00201 1.94746 A15 1.87746 0.00002 0.00000 0.00505 0.00504 1.88250 A16 2.30377 -0.00001 0.00000 -0.00406 -0.00412 2.29965 A17 1.90727 0.00002 0.00000 -0.00109 -0.00109 1.90618 A18 1.78411 -0.00012 0.00000 -0.00490 -0.00489 1.77921 A19 1.94778 0.00000 0.00000 -0.00039 -0.00040 1.94738 A20 1.69692 0.00001 0.00000 0.00518 0.00520 1.70212 A21 1.71184 0.00004 0.00000 0.00054 0.00054 1.71238 A22 1.65879 -0.00003 0.00000 0.00356 0.00354 1.66233 A23 2.15795 0.00001 0.00000 0.00657 0.00656 2.16451 A24 2.09776 -0.00002 0.00000 -0.00124 -0.00126 2.09650 A25 2.09664 0.00003 0.00000 -0.00201 -0.00203 2.09460 A26 1.38790 0.00002 0.00000 0.00199 0.00200 1.38990 A27 1.49309 -0.00003 0.00000 0.00049 0.00049 1.49357 A28 2.01650 -0.00001 0.00000 -0.00051 -0.00053 2.01598 A29 2.06130 -0.00003 0.00000 -0.00102 -0.00103 2.06027 A30 2.10965 0.00002 0.00000 0.00022 0.00022 2.10988 A31 2.09628 0.00001 0.00000 0.00066 0.00067 2.09695 A32 2.05923 0.00000 0.00000 0.00102 0.00102 2.06024 A33 2.11026 0.00001 0.00000 -0.00036 -0.00036 2.10990 A34 2.09745 0.00000 0.00000 -0.00048 -0.00048 2.09697 A35 1.78057 -0.00005 0.00000 -0.00147 -0.00155 1.77901 A36 0.96229 0.00000 0.00000 -0.00022 -0.00023 0.96205 A37 1.96866 0.00001 0.00000 0.00030 0.00026 1.96892 A38 1.93977 0.00001 0.00000 -0.00090 -0.00089 1.93888 A39 1.87762 -0.00001 0.00000 0.00116 0.00118 1.87879 A40 1.92755 0.00000 0.00000 -0.00051 -0.00050 1.92706 A41 1.90563 -0.00001 0.00000 0.00048 0.00049 1.90613 A42 1.83905 0.00000 0.00000 -0.00052 -0.00052 1.83853 A43 1.96892 0.00003 0.00000 0.00000 -0.00003 1.96889 A44 1.93837 0.00004 0.00000 0.00048 0.00048 1.93885 A45 1.87978 -0.00004 0.00000 -0.00095 -0.00095 1.87883 A46 1.92698 -0.00003 0.00000 0.00000 0.00002 1.92700 A47 1.90607 0.00000 0.00000 0.00007 0.00008 1.90615 A48 1.83821 0.00000 0.00000 0.00040 0.00039 1.83860 A49 1.70177 -0.00001 0.00000 -0.00432 -0.00433 1.69743 A50 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A51 1.88627 -0.00001 0.00000 -0.00016 -0.00016 1.88610 A52 1.88622 -0.00002 0.00000 -0.00012 -0.00012 1.88610 A53 1.89817 -0.00001 0.00000 -0.00076 -0.00076 1.89741 A54 1.89662 -0.00001 0.00000 0.00079 0.00079 1.89741 A55 1.85848 0.00005 0.00000 0.00029 0.00028 1.85876 A56 1.86970 -0.00005 0.00000 0.00009 0.00009 1.86979 A57 1.86985 -0.00004 0.00000 -0.00004 -0.00004 1.86981 D1 0.99280 0.00000 0.00000 0.00627 0.00627 0.99906 D2 -1.01393 0.00003 0.00000 0.00709 0.00710 -1.00683 D3 3.12262 -0.00001 0.00000 0.00604 0.00603 3.12865 D4 1.11589 0.00003 0.00000 0.00686 0.00687 1.12275 D5 -1.12213 0.00001 0.00000 0.00507 0.00505 -1.11708 D6 -3.12886 0.00004 0.00000 0.00590 0.00589 -3.12297 D7 -1.13898 0.00000 0.00000 0.00263 0.00264 -1.13634 D8 1.81019 0.00001 0.00000 0.00367 0.00368 1.81387 D9 -1.23821 -0.00001 0.00000 -0.00022 -0.00022 -1.23842 D10 1.71096 0.00000 0.00000 0.00082 0.00082 1.71179 D11 -2.95436 0.00000 0.00000 0.00369 0.00369 -2.95067 D12 -0.00518 0.00000 0.00000 0.00473 0.00473 -0.00046 D13 0.62512 -0.00005 0.00000 -0.00695 -0.00696 0.61816 D14 -2.70889 -0.00004 0.00000 -0.00591 -0.00592 -2.71482 D15 1.18175 0.00003 0.00000 0.00678 0.00678 1.18853 D16 -0.99394 0.00002 0.00000 0.00792 0.00793 -0.98602 D17 -2.99885 0.00002 0.00000 0.00835 0.00835 -2.99051 D18 -0.60405 0.00004 0.00000 0.01551 0.01552 -0.58853 D19 -2.77975 0.00003 0.00000 0.01665 0.01667 -2.76308 D20 1.49853 0.00003 0.00000 0.01708 0.01709 1.51562 D21 1.62287 0.00002 0.00000 0.00681 0.00679 1.62966 D22 -0.55283 0.00002 0.00000 0.00795 0.00794 -0.54488 D23 -2.55774 0.00002 0.00000 0.00838 0.00836 -2.54938 D24 2.95615 0.00000 0.00000 0.00527 0.00527 2.96142 D25 0.78046 0.00000 0.00000 0.00641 0.00642 0.78688 D26 -1.22445 0.00000 0.00000 0.00684 0.00683 -1.21761 D27 0.00816 0.00001 0.00000 -0.00776 -0.00777 0.00040 D28 1.79984 0.00009 0.00000 0.00757 0.00753 1.80737 D29 -1.91594 0.00013 0.00000 -0.00405 -0.00406 -1.91999 D30 -1.81142 -0.00005 0.00000 0.00455 0.00457 -1.80685 D31 -0.01975 0.00003 0.00000 0.01988 0.01987 0.00013 D32 2.54767 0.00007 0.00000 0.00826 0.00828 2.55595 D33 1.93095 -0.00011 0.00000 -0.01049 -0.01050 1.92045 D34 -2.56057 -0.00003 0.00000 0.00484 0.00480 -2.55577 D35 0.00684 0.00000 0.00000 -0.00678 -0.00679 0.00006 D36 1.89052 -0.00006 0.00000 0.00163 0.00161 1.89213 D37 -0.10347 0.00001 0.00000 0.00714 0.00715 -0.09632 D38 -2.77301 -0.00005 0.00000 -0.00543 -0.00544 -2.77845 D39 -1.00613 -0.00002 0.00000 0.00637 0.00639 -0.99974 D40 -3.13556 -0.00001 0.00000 0.00626 0.00628 -3.12928 D41 1.11048 0.00000 0.00000 0.00596 0.00600 1.11647 D42 1.00135 -0.00004 0.00000 0.00490 0.00490 1.00625 D43 -1.12808 -0.00003 0.00000 0.00478 0.00478 -1.12330 D44 3.11795 -0.00002 0.00000 0.00449 0.00451 3.12246 D45 -1.20255 -0.00007 0.00000 -0.02049 -0.02046 -1.22302 D46 2.52309 -0.00011 0.00000 -0.00848 -0.00847 2.51462 D47 0.09256 -0.00001 0.00000 0.00367 0.00367 0.09623 D48 -1.89302 0.00001 0.00000 0.00074 0.00074 -1.89228 D49 2.78506 0.00002 0.00000 -0.00667 -0.00669 2.77837 D50 1.13399 -0.00001 0.00000 0.00241 0.00241 1.13639 D51 -1.81688 -0.00001 0.00000 0.00320 0.00319 -1.81369 D52 1.23917 0.00002 0.00000 -0.00028 -0.00029 1.23887 D53 -1.71170 0.00001 0.00000 0.00050 0.00049 -1.71122 D54 2.94480 0.00004 0.00000 0.00598 0.00598 2.95078 D55 -0.00607 0.00003 0.00000 0.00676 0.00676 0.00069 D56 -0.61373 0.00002 0.00000 -0.00449 -0.00447 -0.61820 D57 2.71858 0.00001 0.00000 -0.00370 -0.00369 2.71489 D58 -2.43748 -0.00002 0.00000 -0.00258 -0.00257 -2.44005 D59 1.76139 -0.00001 0.00000 -0.00346 -0.00347 1.75792 D60 -0.28081 0.00000 0.00000 -0.00245 -0.00245 -0.28326 D61 -1.19456 0.00000 0.00000 0.00538 0.00538 -1.18918 D62 0.97948 0.00001 0.00000 0.00576 0.00576 0.98524 D63 2.98388 0.00001 0.00000 0.00595 0.00594 2.98982 D64 0.57474 0.00000 0.00000 0.01322 0.01322 0.58796 D65 2.74878 0.00001 0.00000 0.01360 0.01360 2.76237 D66 -1.53001 0.00000 0.00000 0.01379 0.01378 -1.51623 D67 -1.63616 -0.00001 0.00000 0.00567 0.00568 -1.63048 D68 0.53788 0.00000 0.00000 0.00604 0.00606 0.54394 D69 2.54227 0.00000 0.00000 0.00623 0.00624 2.54852 D70 -2.96523 -0.00002 0.00000 0.00307 0.00308 -2.96215 D71 -0.79119 -0.00001 0.00000 0.00345 0.00346 -0.78774 D72 1.21320 -0.00002 0.00000 0.00364 0.00364 1.21684 D73 -0.00155 0.00000 0.00000 0.00174 0.00173 0.00018 D74 -2.95219 -0.00001 0.00000 0.00069 0.00069 -2.95151 D75 2.95083 0.00001 0.00000 0.00091 0.00091 2.95174 D76 0.00019 0.00000 0.00000 -0.00013 -0.00014 0.00005 D77 -0.45762 0.00000 0.00000 0.01611 0.01608 -0.44154 D78 0.39043 -0.00002 0.00000 0.00331 0.00331 0.39373 D79 0.01798 -0.00001 0.00000 -0.01758 -0.01758 0.00040 D80 -2.16227 -0.00006 0.00000 -0.01822 -0.01820 -2.18048 D81 2.10763 -0.00004 0.00000 -0.01874 -0.01873 2.08889 D82 2.20034 0.00001 0.00000 -0.01893 -0.01894 2.18140 D83 0.02008 -0.00005 0.00000 -0.01957 -0.01956 0.00052 D84 -1.99320 -0.00002 0.00000 -0.02009 -0.02009 -2.01330 D85 -2.06848 0.00000 0.00000 -0.01956 -0.01956 -2.08804 D86 2.03445 -0.00005 0.00000 -0.02020 -0.02019 2.01426 D87 0.02117 -0.00003 0.00000 -0.02072 -0.02072 0.00045 D88 -0.55047 -0.00001 0.00000 -0.00448 -0.00448 -0.55495 D89 1.64708 0.00003 0.00000 -0.00412 -0.00415 1.64294 D90 -2.58062 0.00001 0.00000 -0.00382 -0.00382 -2.58444 D91 2.17998 -0.00001 0.00000 -0.00482 -0.00483 2.17516 D92 -1.88388 -0.00002 0.00000 -0.00544 -0.00544 -1.88933 D93 0.15706 0.00000 0.00000 -0.00475 -0.00475 0.15231 D94 -2.17597 0.00000 0.00000 0.00084 0.00084 -2.17513 D95 1.88895 0.00002 0.00000 0.00040 0.00040 1.88936 D96 -0.15301 0.00001 0.00000 0.00074 0.00074 -0.15227 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.030488 0.001800 NO RMS Displacement 0.006498 0.001200 NO Predicted change in Energy=-7.280961D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373743 0.667306 -0.022811 2 6 0 0.223556 0.029447 -1.299799 3 6 0 0.195759 -1.368527 -1.356391 4 6 0 -1.427995 -2.043309 -0.133286 5 6 0 -1.022477 -1.446338 1.052784 6 6 0 -0.994218 -0.039867 1.110078 7 1 0 -0.147342 -2.046542 -2.114284 8 1 0 -0.091272 0.779486 -1.999907 9 1 0 -0.519881 0.462460 1.947992 10 1 0 -1.295515 -3.114556 -0.279237 11 1 0 -0.570070 -2.033728 1.846343 12 1 0 -1.198134 1.740675 -0.081555 13 6 0 -2.477327 0.139456 -0.908169 14 6 0 -2.507992 -1.401499 -0.971241 15 1 0 -2.409045 0.565799 -1.926082 16 1 0 -3.442667 0.508009 -0.499223 17 1 0 -2.454502 -1.745595 -2.020691 18 1 0 -3.488032 -1.763596 -0.592643 19 6 0 1.993545 -0.756701 -0.050439 20 1 0 3.038107 -0.763909 -0.385991 21 1 0 1.829828 -0.797321 1.034380 22 8 0 1.360711 0.442466 -0.572839 23 8 0 1.314435 -1.883701 -0.666929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.142178 0.000000 3 C 2.895926 1.399394 0.000000 4 C 2.713407 2.895633 2.141937 0.000000 5 C 2.397454 3.043876 2.700792 1.388374 0.000000 6 C 1.388370 2.700979 3.043822 2.397477 1.407922 7 H 3.639132 2.260681 1.073230 2.358905 3.340123 8 H 2.359285 1.073232 2.260632 3.638581 3.891061 9 H 2.157570 3.359814 3.844945 3.381607 2.167374 10 H 3.791352 3.637839 2.536292 1.089230 2.152156 11 H 3.381599 3.845093 3.359538 2.157559 1.086018 12 H 1.089225 2.536459 3.638033 3.791312 3.387423 13 C 1.510093 2.731345 3.101662 2.542834 2.911472 14 C 2.542832 3.101114 2.731245 1.510126 2.511064 15 H 2.169007 2.758712 3.294111 3.314215 3.852909 16 H 2.129035 3.783006 4.182615 3.271396 3.476423 17 H 3.313858 3.292788 2.758144 2.169019 3.403894 18 H 3.271729 4.182219 3.782817 2.129084 2.981115 19 C 3.656117 2.304732 2.304751 3.656387 3.284675 20 H 4.652386 3.063683 3.063687 4.652612 4.361665 21 H 3.677724 2.951618 2.951651 3.678226 2.925270 22 O 2.798271 1.411445 2.291454 3.761538 3.448161 23 O 3.761492 2.291435 1.411453 2.798423 2.934255 6 7 8 9 10 6 C 0.000000 7 H 3.891073 0.000000 8 H 3.340458 2.828897 0.000000 9 H 1.086015 4.789150 3.983732 0.000000 10 H 3.387431 2.413784 4.424304 4.284530 0.000000 11 H 2.167365 3.983143 4.789265 2.498761 2.492498 12 H 2.152185 4.424835 2.414354 2.492574 4.860229 13 C 2.510994 3.414986 2.700887 3.477583 3.518640 14 C 2.911605 2.700980 3.413998 3.993601 2.209872 15 H 3.403944 3.460498 2.328773 4.311389 4.182949 16 H 2.980758 4.471389 3.682065 3.812298 4.216827 17 H 3.852746 2.328587 3.458514 4.936467 2.499993 18 H 3.477012 3.681801 4.470530 4.496674 2.594311 19 C 3.284415 3.241380 3.241413 3.434733 4.053362 20 H 4.361434 3.844376 3.844451 4.428401 4.931249 21 H 2.924843 3.922223 3.922224 2.818309 4.106451 22 O 2.934373 3.293241 2.063579 3.145094 4.449061 23 O 3.447805 2.063527 3.293236 3.963206 2.911554 11 12 13 14 15 11 H 0.000000 12 H 4.284551 0.000000 13 C 3.993457 2.209871 0.000000 14 C 3.477648 3.518598 1.542551 0.000000 15 H 4.936655 2.499784 1.105702 2.189012 0.000000 16 H 4.495989 2.594580 1.111283 2.177760 1.762851 17 H 4.311387 4.182438 2.188982 1.105716 2.313776 18 H 3.812627 4.217199 2.177772 1.111274 2.892811 19 C 3.435216 4.052736 4.639773 4.639771 4.964861 20 H 4.428849 4.930655 5.613266 5.613221 5.814763 21 H 2.819131 4.105519 4.816911 4.817077 5.347006 22 O 3.963823 2.911081 3.864557 4.304160 4.007186 23 O 3.144901 4.448794 4.304512 3.864721 4.631395 16 17 18 19 20 16 H 0.000000 17 H 2.893107 0.000000 18 H 2.273977 1.762904 0.000000 19 C 5.599402 4.964366 5.599599 0.000000 20 H 6.605379 5.814181 6.605495 1.097158 0.000000 21 H 5.644026 5.346790 5.644513 1.097855 1.865076 22 O 4.804389 4.630306 5.327045 1.453059 2.074587 23 O 5.327140 4.007072 4.804543 1.453059 2.074586 21 22 23 21 H 0.000000 22 O 2.083337 0.000000 23 O 2.083340 2.328529 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990681 1.356696 0.291175 2 6 0 0.622413 0.699503 -0.955802 3 6 0 0.622543 -0.699891 -0.955557 4 6 0 -0.990781 -1.356711 0.290905 5 6 0 -0.600402 -0.704087 1.452485 6 6 0 -0.600242 0.703835 1.452596 7 1 0 0.295024 -1.414841 -1.685900 8 1 0 0.294638 1.414056 -1.686421 9 1 0 -0.138239 1.249145 2.270287 10 1 0 -0.836654 -2.430144 0.188884 11 1 0 -0.138560 -1.249615 2.270125 12 1 0 -0.836270 2.430085 0.189168 13 6 0 -2.081169 0.771404 -0.574070 14 6 0 -2.081048 -0.771146 -0.574491 15 1 0 -2.018624 1.157330 -1.608346 16 1 0 -3.054740 1.136923 -0.182271 17 1 0 -2.017903 -1.156446 -1.608979 18 1 0 -3.054720 -1.137054 -0.183335 19 6 0 2.404291 0.000228 0.327831 20 1 0 3.449692 0.000246 -0.005177 21 1 0 2.238487 0.000443 1.413093 22 8 0 1.749174 1.164320 -0.244090 23 8 0 1.749367 -1.164210 -0.243606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534071 1.0813596 0.9942020 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1380403043 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\dioxole_cyclo_endo_ts_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003548 -0.000269 -0.001577 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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(RPM6) = -0.615373294477E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9998 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 0.000004719 -0.000016651 0.000043647 2 6 0.000004234 -0.000057490 -0.000014642 3 6 0.000004260 0.000062417 -0.000006367 4 6 -0.000011702 0.000009876 0.000047804 5 6 -0.000011179 -0.000040712 -0.000027723 6 6 -0.000018450 0.000046108 -0.000030329 7 1 0.000017730 0.000004850 -0.000013998 8 1 0.000015219 -0.000001305 -0.000001801 9 1 -0.000002156 0.000000922 -0.000000106 10 1 0.000000670 0.000002543 -0.000000808 11 1 -0.000003574 -0.000001134 0.000000816 12 1 0.000001305 -0.000003428 0.000000538 13 6 0.000005347 0.000004488 -0.000003680 14 6 0.000024564 -0.000005247 -0.000002418 15 1 -0.000003474 0.000002722 0.000000846 16 1 0.000001096 -0.000003191 0.000005522 17 1 -0.000009509 -0.000005979 0.000007596 18 1 0.000002621 0.000002811 0.000004150 19 6 -0.000002249 -0.000000129 0.000003142 20 1 0.000000653 -0.000000094 0.000002043 21 1 -0.000002429 -0.000000388 -0.000000043 22 8 -0.000008775 0.000003132 -0.000009011 23 8 -0.000008922 -0.000004120 -0.000005176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062417 RMS 0.000017135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041759 RMS 0.000006593 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07517 0.00097 0.00190 0.00323 0.00509 Eigenvalues --- 0.00835 0.00865 0.01111 0.01171 0.01392 Eigenvalues --- 0.01440 0.01587 0.01767 0.01890 0.02122 Eigenvalues --- 0.02380 0.02455 0.02637 0.02722 0.02883 Eigenvalues --- 0.03472 0.04229 0.04955 0.05050 0.05189 Eigenvalues --- 0.05268 0.05675 0.05837 0.06554 0.06798 Eigenvalues --- 0.07119 0.07562 0.08539 0.08923 0.09872 Eigenvalues --- 0.10216 0.10427 0.10672 0.12494 0.19384 Eigenvalues --- 0.21246 0.22088 0.22869 0.23628 0.23958 Eigenvalues --- 0.24826 0.25114 0.25156 0.26284 0.26620 Eigenvalues --- 0.26869 0.27604 0.28107 0.29883 0.30626 Eigenvalues --- 0.32118 0.32512 0.35443 0.36256 0.42180 Eigenvalues --- 0.54445 0.55341 0.61842 Eigenvectors required to have negative eigenvalues: R1 R9 D32 D30 D34 1 -0.52449 -0.46175 -0.21560 -0.20303 0.19295 D38 D28 D49 R13 R3 1 0.18217 0.16803 -0.14998 -0.14776 -0.14674 RFO step: Lambda0=1.004874758D-08 Lambda=-6.31575182D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019924 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04813 0.00001 0.00000 -0.00003 -0.00003 4.04810 R2 2.62364 -0.00004 0.00000 -0.00003 -0.00003 2.62361 R3 4.45840 0.00001 0.00000 0.00030 0.00030 4.45870 R4 2.05834 0.00000 0.00000 -0.00001 -0.00001 2.05833 R5 2.85366 -0.00001 0.00000 0.00000 0.00000 2.85366 R6 2.64447 -0.00004 0.00000 -0.00004 -0.00004 2.64443 R7 2.02811 -0.00001 0.00000 0.00000 0.00000 2.02811 R8 2.66725 -0.00001 0.00000 0.00000 0.00000 2.66724 R9 4.04767 0.00001 0.00000 -0.00009 -0.00009 4.04759 R10 2.02811 0.00000 0.00000 0.00002 0.00002 2.02813 R11 2.66726 -0.00001 0.00000 0.00000 0.00000 2.66726 R12 2.62365 -0.00004 0.00000 -0.00001 -0.00001 2.62363 R13 4.45768 0.00001 0.00000 0.00065 0.00065 4.45833 R14 2.05835 0.00000 0.00000 0.00000 0.00000 2.05834 R15 2.85372 -0.00002 0.00000 -0.00005 -0.00005 2.85368 R16 2.66059 0.00003 0.00000 0.00002 0.00002 2.66061 R17 2.05228 0.00000 0.00000 0.00000 0.00000 2.05227 R18 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R19 4.40039 0.00000 0.00000 -0.00003 -0.00003 4.40036 R20 2.91500 0.00000 0.00000 0.00001 0.00001 2.91501 R21 2.08947 0.00000 0.00000 -0.00002 -0.00002 2.08946 R22 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R23 2.08950 0.00000 0.00000 -0.00002 -0.00002 2.08948 R24 2.10000 0.00000 0.00000 0.00001 0.00001 2.10002 R25 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 R26 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R27 2.74588 0.00000 0.00000 0.00002 0.00002 2.74590 R28 2.74588 0.00000 0.00000 0.00001 0.00001 2.74589 A1 1.70210 0.00000 0.00000 0.00009 0.00009 1.70219 A2 1.71233 0.00000 0.00000 -0.00007 -0.00007 1.71226 A3 1.66226 0.00000 0.00000 0.00002 0.00002 1.66228 A4 2.16449 0.00000 0.00000 0.00003 0.00003 2.16452 A5 2.09656 0.00000 0.00000 0.00001 0.00001 2.09657 A6 2.09455 0.00000 0.00000 -0.00005 -0.00005 2.09450 A7 1.39013 0.00000 0.00000 -0.00012 -0.00012 1.39001 A8 1.49328 0.00000 0.00000 0.00012 0.00012 1.49340 A9 2.01602 0.00000 0.00000 0.00003 0.00003 2.01605 A10 1.88258 0.00000 0.00000 -0.00003 -0.00003 1.88255 A11 1.77887 -0.00001 0.00000 -0.00011 -0.00011 1.77876 A12 2.29955 0.00000 0.00000 0.00001 0.00001 2.29957 A13 1.90621 0.00001 0.00000 0.00000 0.00000 1.90621 A14 1.94746 -0.00001 0.00000 -0.00005 -0.00005 1.94741 A15 1.88250 0.00000 0.00000 0.00004 0.00004 1.88254 A16 2.29965 0.00000 0.00000 -0.00011 -0.00011 2.29954 A17 1.90618 0.00001 0.00000 0.00001 0.00001 1.90619 A18 1.77921 -0.00001 0.00000 -0.00029 -0.00029 1.77892 A19 1.94738 -0.00001 0.00000 -0.00002 -0.00002 1.94736 A20 1.70212 0.00000 0.00000 0.00017 0.00017 1.70228 A21 1.71238 0.00000 0.00000 -0.00002 -0.00002 1.71237 A22 1.66233 0.00000 0.00000 -0.00012 -0.00012 1.66221 A23 2.16451 0.00000 0.00000 0.00012 0.00012 2.16463 A24 2.09650 0.00000 0.00000 0.00000 0.00000 2.09651 A25 2.09460 0.00000 0.00000 -0.00002 -0.00002 2.09458 A26 1.38990 0.00000 0.00000 0.00007 0.00007 1.38997 A27 1.49357 0.00000 0.00000 -0.00016 -0.00016 1.49342 A28 2.01598 0.00000 0.00000 0.00001 0.00000 2.01598 A29 2.06027 0.00000 0.00000 -0.00002 -0.00002 2.06025 A30 2.10988 0.00000 0.00000 0.00002 0.00002 2.10989 A31 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A32 2.06024 0.00000 0.00000 0.00000 0.00000 2.06025 A33 2.10990 0.00000 0.00000 0.00000 0.00000 2.10991 A34 2.09697 0.00000 0.00000 -0.00001 -0.00001 2.09696 A35 1.77901 0.00000 0.00000 -0.00021 -0.00021 1.77881 A36 0.96205 0.00000 0.00000 -0.00007 -0.00007 0.96198 A37 1.96892 0.00000 0.00000 -0.00002 -0.00002 1.96890 A38 1.93888 0.00000 0.00000 0.00005 0.00005 1.93893 A39 1.87879 0.00000 0.00000 -0.00005 -0.00005 1.87875 A40 1.92706 0.00000 0.00000 0.00005 0.00005 1.92711 A41 1.90613 0.00000 0.00000 -0.00005 -0.00005 1.90608 A42 1.83853 0.00000 0.00000 0.00002 0.00002 1.83855 A43 1.96889 0.00000 0.00000 0.00001 0.00001 1.96890 A44 1.93885 0.00000 0.00000 0.00005 0.00005 1.93889 A45 1.87883 0.00000 0.00000 -0.00004 -0.00004 1.87879 A46 1.92700 0.00000 0.00000 0.00006 0.00006 1.92706 A47 1.90615 0.00000 0.00000 -0.00005 -0.00005 1.90610 A48 1.83860 0.00000 0.00000 -0.00003 -0.00003 1.83857 A49 1.69743 0.00000 0.00000 0.00010 0.00010 1.69753 A50 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A51 1.88610 0.00000 0.00000 0.00000 0.00000 1.88610 A52 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A53 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A54 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A55 1.85876 -0.00001 0.00000 -0.00002 -0.00002 1.85875 A56 1.86979 0.00000 0.00000 -0.00002 -0.00002 1.86978 A57 1.86981 0.00000 0.00000 -0.00002 -0.00002 1.86978 D1 0.99906 0.00000 0.00000 0.00011 0.00011 0.99918 D2 -1.00683 0.00000 0.00000 0.00017 0.00017 -1.00666 D3 3.12865 0.00000 0.00000 0.00013 0.00013 3.12878 D4 1.12275 0.00000 0.00000 0.00019 0.00019 1.12295 D5 -1.11708 0.00000 0.00000 0.00015 0.00015 -1.11693 D6 -3.12297 0.00000 0.00000 0.00021 0.00021 -3.12276 D7 -1.13634 0.00000 0.00000 0.00005 0.00005 -1.13629 D8 1.81387 0.00000 0.00000 0.00005 0.00005 1.81392 D9 -1.23842 0.00000 0.00000 -0.00005 -0.00005 -1.23848 D10 1.71179 0.00000 0.00000 -0.00005 -0.00005 1.71174 D11 -2.95067 0.00000 0.00000 0.00007 0.00007 -2.95060 D12 -0.00046 0.00000 0.00000 0.00008 0.00008 -0.00038 D13 0.61816 0.00000 0.00000 0.00011 0.00011 0.61826 D14 -2.71482 0.00000 0.00000 0.00011 0.00011 -2.71471 D15 1.18853 0.00000 0.00000 -0.00006 -0.00006 1.18846 D16 -0.98602 0.00000 0.00000 -0.00015 -0.00015 -0.98617 D17 -2.99051 0.00000 0.00000 -0.00017 -0.00017 -2.99068 D18 -0.58853 0.00000 0.00000 -0.00016 -0.00016 -0.58870 D19 -2.76308 0.00000 0.00000 -0.00025 -0.00025 -2.76333 D20 1.51562 0.00000 0.00000 -0.00027 -0.00027 1.51535 D21 1.62966 0.00000 0.00000 -0.00006 -0.00006 1.62960 D22 -0.54488 0.00000 0.00000 -0.00014 -0.00014 -0.54503 D23 -2.54938 0.00000 0.00000 -0.00016 -0.00016 -2.54954 D24 2.96142 0.00000 0.00000 -0.00013 -0.00013 2.96129 D25 0.78688 0.00000 0.00000 -0.00021 -0.00021 0.78666 D26 -1.21761 0.00000 0.00000 -0.00023 -0.00023 -1.21785 D27 0.00040 0.00000 0.00000 -0.00019 -0.00019 0.00021 D28 1.80737 0.00001 0.00000 0.00035 0.00035 1.80772 D29 -1.91999 0.00001 0.00000 0.00012 0.00012 -1.91987 D30 -1.80685 -0.00001 0.00000 -0.00042 -0.00042 -1.80727 D31 0.00013 0.00000 0.00000 0.00012 0.00012 0.00025 D32 2.55595 0.00000 0.00000 -0.00011 -0.00011 2.55584 D33 1.92045 -0.00001 0.00000 -0.00034 -0.00034 1.92011 D34 -2.55577 0.00000 0.00000 0.00021 0.00021 -2.55556 D35 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00003 D36 1.89213 0.00000 0.00000 -0.00021 -0.00021 1.89192 D37 -0.09632 0.00000 0.00000 -0.00012 -0.00012 -0.09644 D38 -2.77845 0.00000 0.00000 -0.00008 -0.00008 -2.77852 D39 -0.99974 0.00000 0.00000 0.00022 0.00022 -0.99952 D40 -3.12928 0.00000 0.00000 0.00018 0.00018 -3.12910 D41 1.11647 0.00000 0.00000 0.00020 0.00020 1.11667 D42 1.00625 0.00000 0.00000 0.00012 0.00012 1.00636 D43 -1.12330 0.00000 0.00000 0.00007 0.00007 -1.12322 D44 3.12246 0.00000 0.00000 0.00010 0.00010 3.12255 D45 -1.22302 -0.00001 0.00000 -0.00057 -0.00057 -1.22359 D46 2.51462 -0.00001 0.00000 -0.00034 -0.00034 2.51428 D47 0.09623 0.00000 0.00000 0.00016 0.00016 0.09639 D48 -1.89228 0.00000 0.00000 0.00025 0.00025 -1.89203 D49 2.77837 0.00000 0.00000 -0.00006 -0.00006 2.77831 D50 1.13639 0.00000 0.00000 -0.00012 -0.00012 1.13627 D51 -1.81369 0.00000 0.00000 -0.00018 -0.00018 -1.81388 D52 1.23887 0.00000 0.00000 -0.00022 -0.00022 1.23865 D53 -1.71122 0.00000 0.00000 -0.00028 -0.00028 -1.71149 D54 2.95078 0.00000 0.00000 -0.00004 -0.00004 2.95074 D55 0.00069 0.00000 0.00000 -0.00010 -0.00010 0.00060 D56 -0.61820 0.00000 0.00000 -0.00007 -0.00007 -0.61828 D57 2.71489 0.00000 0.00000 -0.00013 -0.00013 2.71476 D58 -2.44005 0.00000 0.00000 0.00005 0.00005 -2.44000 D59 1.75792 0.00000 0.00000 -0.00002 -0.00002 1.75789 D60 -0.28326 0.00000 0.00000 -0.00005 -0.00005 -0.28331 D61 -1.18918 0.00000 0.00000 -0.00010 -0.00010 -1.18928 D62 0.98524 0.00000 0.00000 0.00002 0.00002 0.98526 D63 2.98982 0.00000 0.00000 -0.00002 -0.00002 2.98980 D64 0.58796 0.00000 0.00000 0.00001 0.00001 0.58796 D65 2.76237 0.00000 0.00000 0.00013 0.00013 2.76250 D66 -1.51623 0.00000 0.00000 0.00009 0.00009 -1.51614 D67 -1.63048 0.00000 0.00000 -0.00003 -0.00003 -1.63051 D68 0.54394 0.00000 0.00000 0.00009 0.00009 0.54403 D69 2.54852 0.00000 0.00000 0.00006 0.00006 2.54857 D70 -2.96215 0.00000 0.00000 -0.00002 -0.00002 -2.96218 D71 -0.78774 0.00000 0.00000 0.00010 0.00010 -0.78764 D72 1.21684 0.00000 0.00000 0.00006 0.00006 1.21690 D73 0.00018 0.00000 0.00000 0.00001 0.00001 0.00019 D74 -2.95151 0.00000 0.00000 0.00001 0.00001 -2.95150 D75 2.95174 0.00000 0.00000 0.00007 0.00007 2.95180 D76 0.00005 0.00000 0.00000 0.00006 0.00006 0.00012 D77 -0.44154 0.00000 0.00000 0.00041 0.00041 -0.44113 D78 0.39373 0.00000 0.00000 0.00007 0.00007 0.39381 D79 0.00040 0.00000 0.00000 0.00010 0.00010 0.00051 D80 -2.18048 0.00000 0.00000 -0.00001 -0.00001 -2.18049 D81 2.08889 0.00000 0.00000 0.00002 0.00002 2.08891 D82 2.18140 0.00000 0.00000 0.00019 0.00019 2.18159 D83 0.00052 0.00000 0.00000 0.00008 0.00008 0.00060 D84 -2.01330 0.00000 0.00000 0.00011 0.00011 -2.01319 D85 -2.08804 0.00000 0.00000 0.00021 0.00021 -2.08783 D86 2.01426 0.00000 0.00000 0.00010 0.00010 2.01436 D87 0.00045 0.00000 0.00000 0.00013 0.00013 0.00058 D88 -0.55495 0.00000 0.00000 -0.00019 -0.00019 -0.55514 D89 1.64294 0.00000 0.00000 -0.00010 -0.00010 1.64284 D90 -2.58444 0.00000 0.00000 -0.00014 -0.00014 -2.58458 D91 2.17516 0.00000 0.00000 0.00022 0.00022 2.17537 D92 -1.88933 0.00000 0.00000 0.00022 0.00022 -1.88910 D93 0.15231 0.00000 0.00000 0.00022 0.00022 0.15253 D94 -2.17513 0.00000 0.00000 -0.00023 -0.00023 -2.17535 D95 1.88936 0.00000 0.00000 -0.00023 -0.00023 1.88912 D96 -0.15227 0.00000 0.00000 -0.00023 -0.00023 -0.15251 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001250 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-2.655447D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1422 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3884 -DE/DX = 0.0 ! ! R3 R(1,8) 2.3593 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0892 -DE/DX = 0.0 ! ! R5 R(1,13) 1.5101 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3994 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0732 -DE/DX = 0.0 ! ! R8 R(2,22) 1.4114 -DE/DX = 0.0 ! ! R9 R(3,4) 2.1419 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0732 -DE/DX = 0.0 ! ! R11 R(3,23) 1.4115 -DE/DX = 0.0 ! ! R12 R(4,5) 1.3884 -DE/DX = 0.0 ! ! R13 R(4,7) 2.3589 -DE/DX = 0.0 ! ! R14 R(4,10) 1.0892 -DE/DX = 0.0 ! ! R15 R(4,14) 1.5101 -DE/DX = 0.0 ! ! R16 R(5,6) 1.4079 -DE/DX = 0.0 ! ! R17 R(5,11) 1.086 -DE/DX = 0.0 ! ! R18 R(6,9) 1.086 -DE/DX = 0.0 ! ! R19 R(7,17) 2.3286 -DE/DX = 0.0 ! ! R20 R(13,14) 1.5426 -DE/DX = 0.0 ! ! R21 R(13,15) 1.1057 -DE/DX = 0.0 ! ! R22 R(13,16) 1.1113 -DE/DX = 0.0 ! ! R23 R(14,17) 1.1057 -DE/DX = 0.0 ! ! R24 R(14,18) 1.1113 -DE/DX = 0.0 ! ! R25 R(19,20) 1.0972 -DE/DX = 0.0 ! ! R26 R(19,21) 1.0979 -DE/DX = 0.0 ! ! R27 R(19,22) 1.4531 -DE/DX = 0.0 ! ! R28 R(19,23) 1.4531 -DE/DX = 0.0 ! ! A1 A(2,1,6) 97.5232 -DE/DX = 0.0 ! ! A2 A(2,1,12) 98.1093 -DE/DX = 0.0 ! ! A3 A(2,1,13) 95.2406 -DE/DX = 0.0 ! ! A4 A(6,1,8) 124.0161 -DE/DX = 0.0 ! ! A5 A(6,1,12) 120.1241 -DE/DX = 0.0 ! ! A6 A(6,1,13) 120.009 -DE/DX = 0.0 ! ! A7 A(8,1,12) 79.6483 -DE/DX = 0.0 ! ! A8 A(8,1,13) 85.5584 -DE/DX = 0.0 ! ! A9 A(12,1,13) 115.5097 -DE/DX = 0.0 ! ! A10 A(1,2,3) 107.8638 -DE/DX = 0.0 ! ! A11 A(1,2,22) 101.922 -DE/DX = 0.0 ! ! A12 A(3,2,8) 131.7547 -DE/DX = 0.0 ! ! A13 A(3,2,22) 109.2176 -DE/DX = 0.0 ! ! A14 A(8,2,22) 111.5813 -DE/DX = 0.0 ! ! A15 A(2,3,4) 107.8592 -DE/DX = 0.0 ! ! A16 A(2,3,7) 131.7605 -DE/DX = 0.0 ! ! A17 A(2,3,23) 109.2159 -DE/DX = 0.0 ! ! A18 A(4,3,23) 101.9413 -DE/DX = 0.0 ! ! A19 A(7,3,23) 111.5764 -DE/DX = 0.0 ! ! A20 A(3,4,5) 97.5241 -DE/DX = 0.0 ! ! A21 A(3,4,10) 98.1124 -DE/DX = 0.0 ! ! A22 A(3,4,14) 95.2445 -DE/DX = 0.0 ! ! A23 A(5,4,7) 124.0173 -DE/DX = 0.0 ! ! A24 A(5,4,10) 120.1207 -DE/DX = 0.0 ! ! A25 A(5,4,14) 120.012 -DE/DX = 0.0 ! ! A26 A(7,4,10) 79.6356 -DE/DX = 0.0 ! ! A27 A(7,4,14) 85.5755 -DE/DX = 0.0 ! ! A28 A(10,4,14) 115.5069 -DE/DX = 0.0 ! ! A29 A(4,5,6) 118.0448 -DE/DX = 0.0 ! ! A30 A(4,5,11) 120.8869 -DE/DX = 0.0 ! ! A31 A(6,5,11) 120.1465 -DE/DX = 0.0 ! ! A32 A(1,6,5) 118.0432 -DE/DX = 0.0 ! ! A33 A(1,6,9) 120.8886 -DE/DX = 0.0 ! ! A34 A(5,6,9) 120.1475 -DE/DX = 0.0 ! ! A35 A(3,7,17) 101.93 -DE/DX = 0.0 ! ! A36 A(4,7,17) 55.1216 -DE/DX = 0.0 ! ! A37 A(1,13,14) 112.8106 -DE/DX = 0.0 ! ! A38 A(1,13,15) 111.0899 -DE/DX = 0.0 ! ! A39 A(1,13,16) 107.6469 -DE/DX = 0.0 ! ! A40 A(14,13,15) 110.4123 -DE/DX = 0.0 ! ! A41 A(14,13,16) 109.213 -DE/DX = 0.0 ! ! A42 A(15,13,16) 105.3399 -DE/DX = 0.0 ! ! A43 A(4,14,13) 112.8089 -DE/DX = 0.0 ! ! A44 A(4,14,17) 111.0877 -DE/DX = 0.0 ! ! A45 A(4,14,18) 107.649 -DE/DX = 0.0 ! ! A46 A(13,14,17) 110.4091 -DE/DX = 0.0 ! ! A47 A(13,14,18) 109.2144 -DE/DX = 0.0 ! ! A48 A(17,14,18) 105.344 -DE/DX = 0.0 ! ! A49 A(7,17,14) 97.2557 -DE/DX = 0.0 ! ! A50 A(20,19,21) 116.3554 -DE/DX = 0.0 ! ! A51 A(20,19,22) 108.0658 -DE/DX = 0.0 ! ! A52 A(20,19,23) 108.0657 -DE/DX = 0.0 ! ! A53 A(21,19,22) 108.7135 -DE/DX = 0.0 ! ! A54 A(21,19,23) 108.7137 -DE/DX = 0.0 ! ! A55 A(22,19,23) 106.4994 -DE/DX = 0.0 ! ! A56 A(2,22,19) 107.1311 -DE/DX = 0.0 ! ! A57 A(3,23,19) 107.132 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.242 -DE/DX = 0.0 ! ! D2 D(6,1,2,22) -57.6874 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 179.2585 -DE/DX = 0.0 ! ! D4 D(12,1,2,22) 64.3291 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -64.0037 -DE/DX = 0.0 ! ! D6 D(13,1,2,22) -178.9331 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -65.1074 -DE/DX = 0.0 ! ! D8 D(2,1,6,9) 103.9272 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -70.9565 -DE/DX = 0.0 ! ! D10 D(8,1,6,9) 98.0781 -DE/DX = 0.0 ! ! D11 D(12,1,6,5) -169.0609 -DE/DX = 0.0 ! ! D12 D(12,1,6,9) -0.0263 -DE/DX = 0.0 ! ! D13 D(13,1,6,5) 35.4178 -DE/DX = 0.0 ! ! D14 D(13,1,6,9) -155.5476 -DE/DX = 0.0 ! ! D15 D(2,1,13,14) 68.0976 -DE/DX = 0.0 ! ! D16 D(2,1,13,15) -56.4946 -DE/DX = 0.0 ! ! D17 D(2,1,13,16) -171.3434 -DE/DX = 0.0 ! ! D18 D(6,1,13,14) -33.7205 -DE/DX = 0.0 ! ! D19 D(6,1,13,15) -158.3126 -DE/DX = 0.0 ! ! D20 D(6,1,13,16) 86.8385 -DE/DX = 0.0 ! ! D21 D(8,1,13,14) 93.3725 -DE/DX = 0.0 ! ! D22 D(8,1,13,15) -31.2196 -DE/DX = 0.0 ! ! D23 D(8,1,13,16) -146.0684 -DE/DX = 0.0 ! ! D24 D(12,1,13,14) 169.6769 -DE/DX = 0.0 ! ! D25 D(12,1,13,15) 45.0847 -DE/DX = 0.0 ! ! D26 D(12,1,13,16) -69.7641 -DE/DX = 0.0 ! ! D27 D(1,2,3,4) 0.0226 -DE/DX = 0.0 ! ! D28 D(1,2,3,7) 103.5546 -DE/DX = 0.0 ! ! D29 D(1,2,3,23) -110.0075 -DE/DX = 0.0 ! ! D30 D(8,2,3,4) -103.5247 -DE/DX = 0.0 ! ! D31 D(8,2,3,7) 0.0072 -DE/DX = 0.0 ! ! D32 D(8,2,3,23) 146.4451 -DE/DX = 0.0 ! ! D33 D(22,2,3,4) 110.0335 -DE/DX = 0.0 ! ! D34 D(22,2,3,7) -146.4346 -DE/DX = 0.0 ! ! D35 D(22,2,3,23) 0.0033 -DE/DX = 0.0 ! ! D36 D(1,2,22,19) 108.4112 -DE/DX = 0.0 ! ! D37 D(3,2,22,19) -5.5187 -DE/DX = 0.0 ! ! D38 D(8,2,22,19) -159.1934 -DE/DX = 0.0 ! ! D39 D(2,3,4,5) -57.2806 -DE/DX = 0.0 ! ! D40 D(2,3,4,10) -179.2945 -DE/DX = 0.0 ! ! D41 D(2,3,4,14) 63.9692 -DE/DX = 0.0 ! ! D42 D(23,3,4,5) 57.6538 -DE/DX = 0.0 ! ! D43 D(23,3,4,10) -64.3601 -DE/DX = 0.0 ! ! D44 D(23,3,4,14) 178.9036 -DE/DX = 0.0 ! ! D45 D(2,3,7,17) -70.0738 -DE/DX = 0.0 ! ! D46 D(23,3,7,17) 144.0772 -DE/DX = 0.0 ! ! D47 D(2,3,23,19) 5.5134 -DE/DX = 0.0 ! ! D48 D(4,3,23,19) -108.4197 -DE/DX = 0.0 ! ! D49 D(7,3,23,19) 159.1887 -DE/DX = 0.0 ! ! D50 D(3,4,5,6) 65.1106 -DE/DX = 0.0 ! ! D51 D(3,4,5,11) -103.917 -DE/DX = 0.0 ! ! D52 D(7,4,5,6) 70.9822 -DE/DX = 0.0 ! ! D53 D(7,4,5,11) -98.0454 -DE/DX = 0.0 ! ! D54 D(10,4,5,6) 169.0673 -DE/DX = 0.0 ! ! D55 D(10,4,5,11) 0.0397 -DE/DX = 0.0 ! ! D56 D(14,4,5,6) -35.4205 -DE/DX = 0.0 ! ! D57 D(14,4,5,11) 155.5518 -DE/DX = 0.0 ! ! D58 D(5,4,7,17) -139.8046 -DE/DX = 0.0 ! ! D59 D(10,4,7,17) 100.7212 -DE/DX = 0.0 ! ! D60 D(14,4,7,17) -16.2294 -DE/DX = 0.0 ! ! D61 D(3,4,14,13) -68.1348 -DE/DX = 0.0 ! ! D62 D(3,4,14,17) 56.4501 -DE/DX = 0.0 ! ! D63 D(3,4,14,18) 171.304 -DE/DX = 0.0 ! ! D64 D(5,4,14,13) 33.6874 -DE/DX = 0.0 ! ! D65 D(5,4,14,17) 158.2723 -DE/DX = 0.0 ! ! D66 D(5,4,14,18) -86.8738 -DE/DX = 0.0 ! ! D67 D(7,4,14,13) -93.4196 -DE/DX = 0.0 ! ! D68 D(7,4,14,17) 31.1653 -DE/DX = 0.0 ! ! D69 D(7,4,14,18) 146.0192 -DE/DX = 0.0 ! ! D70 D(10,4,14,13) -169.719 -DE/DX = 0.0 ! ! D71 D(10,4,14,17) -45.134 -DE/DX = 0.0 ! ! D72 D(10,4,14,18) 69.7199 -DE/DX = 0.0 ! ! D73 D(4,5,6,1) 0.01 -DE/DX = 0.0 ! ! D74 D(4,5,6,9) -169.1089 -DE/DX = 0.0 ! ! D75 D(11,5,6,1) 169.122 -DE/DX = 0.0 ! ! D76 D(11,5,6,9) 0.003 -DE/DX = 0.0 ! ! D77 D(3,7,17,14) -25.2981 -DE/DX = 0.0 ! ! D78 D(4,7,17,14) 22.5592 -DE/DX = 0.0 ! ! D79 D(1,13,14,4) 0.0232 -DE/DX = 0.0 ! ! D80 D(1,13,14,17) -124.9321 -DE/DX = 0.0 ! ! D81 D(1,13,14,18) 119.6847 -DE/DX = 0.0 ! ! D82 D(15,13,14,4) 124.985 -DE/DX = 0.0 ! ! D83 D(15,13,14,17) 0.0298 -DE/DX = 0.0 ! ! D84 D(15,13,14,18) -115.3534 -DE/DX = 0.0 ! ! D85 D(16,13,14,4) -119.6359 -DE/DX = 0.0 ! ! D86 D(16,13,14,17) 115.4088 -DE/DX = 0.0 ! ! D87 D(16,13,14,18) 0.0257 -DE/DX = 0.0 ! ! D88 D(4,14,17,7) -31.7965 -DE/DX = 0.0 ! ! D89 D(13,14,17,7) 94.1333 -DE/DX = 0.0 ! ! D90 D(18,14,17,7) -148.0774 -DE/DX = 0.0 ! ! D91 D(20,19,22,2) 124.6274 -DE/DX = 0.0 ! ! D92 D(21,19,22,2) -108.2504 -DE/DX = 0.0 ! ! D93 D(23,19,22,2) 8.7266 -DE/DX = 0.0 ! ! D94 D(20,19,23,3) -124.6255 -DE/DX = 0.0 ! ! D95 D(21,19,23,3) 108.2521 -DE/DX = 0.0 ! ! D96 D(22,19,23,3) -8.7247 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373743 0.667306 -0.022811 2 6 0 0.223556 0.029447 -1.299799 3 6 0 0.195759 -1.368527 -1.356391 4 6 0 -1.427995 -2.043309 -0.133286 5 6 0 -1.022477 -1.446338 1.052784 6 6 0 -0.994218 -0.039867 1.110078 7 1 0 -0.147342 -2.046542 -2.114284 8 1 0 -0.091272 0.779486 -1.999907 9 1 0 -0.519881 0.462460 1.947992 10 1 0 -1.295515 -3.114556 -0.279237 11 1 0 -0.570070 -2.033728 1.846343 12 1 0 -1.198134 1.740675 -0.081555 13 6 0 -2.477327 0.139456 -0.908169 14 6 0 -2.507992 -1.401499 -0.971241 15 1 0 -2.409045 0.565799 -1.926082 16 1 0 -3.442667 0.508009 -0.499223 17 1 0 -2.454502 -1.745595 -2.020691 18 1 0 -3.488032 -1.763596 -0.592643 19 6 0 1.993545 -0.756701 -0.050439 20 1 0 3.038107 -0.763909 -0.385991 21 1 0 1.829828 -0.797321 1.034380 22 8 0 1.360711 0.442466 -0.572839 23 8 0 1.314435 -1.883701 -0.666929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.142178 0.000000 3 C 2.895926 1.399394 0.000000 4 C 2.713407 2.895633 2.141937 0.000000 5 C 2.397454 3.043876 2.700792 1.388374 0.000000 6 C 1.388370 2.700979 3.043822 2.397477 1.407922 7 H 3.639132 2.260681 1.073230 2.358905 3.340123 8 H 2.359285 1.073232 2.260632 3.638581 3.891061 9 H 2.157570 3.359814 3.844945 3.381607 2.167374 10 H 3.791352 3.637839 2.536292 1.089230 2.152156 11 H 3.381599 3.845093 3.359538 2.157559 1.086018 12 H 1.089225 2.536459 3.638033 3.791312 3.387423 13 C 1.510093 2.731345 3.101662 2.542834 2.911472 14 C 2.542832 3.101114 2.731245 1.510126 2.511064 15 H 2.169007 2.758712 3.294111 3.314215 3.852909 16 H 2.129035 3.783006 4.182615 3.271396 3.476423 17 H 3.313858 3.292788 2.758144 2.169019 3.403894 18 H 3.271729 4.182219 3.782817 2.129084 2.981115 19 C 3.656117 2.304732 2.304751 3.656387 3.284675 20 H 4.652386 3.063683 3.063687 4.652612 4.361665 21 H 3.677724 2.951618 2.951651 3.678226 2.925270 22 O 2.798271 1.411445 2.291454 3.761538 3.448161 23 O 3.761492 2.291435 1.411453 2.798423 2.934255 6 7 8 9 10 6 C 0.000000 7 H 3.891073 0.000000 8 H 3.340458 2.828897 0.000000 9 H 1.086015 4.789150 3.983732 0.000000 10 H 3.387431 2.413784 4.424304 4.284530 0.000000 11 H 2.167365 3.983143 4.789265 2.498761 2.492498 12 H 2.152185 4.424835 2.414354 2.492574 4.860229 13 C 2.510994 3.414986 2.700887 3.477583 3.518640 14 C 2.911605 2.700980 3.413998 3.993601 2.209872 15 H 3.403944 3.460498 2.328773 4.311389 4.182949 16 H 2.980758 4.471389 3.682065 3.812298 4.216827 17 H 3.852746 2.328587 3.458514 4.936467 2.499993 18 H 3.477012 3.681801 4.470530 4.496674 2.594311 19 C 3.284415 3.241380 3.241413 3.434733 4.053362 20 H 4.361434 3.844376 3.844451 4.428401 4.931249 21 H 2.924843 3.922223 3.922224 2.818309 4.106451 22 O 2.934373 3.293241 2.063579 3.145094 4.449061 23 O 3.447805 2.063527 3.293236 3.963206 2.911554 11 12 13 14 15 11 H 0.000000 12 H 4.284551 0.000000 13 C 3.993457 2.209871 0.000000 14 C 3.477648 3.518598 1.542551 0.000000 15 H 4.936655 2.499784 1.105702 2.189012 0.000000 16 H 4.495989 2.594580 1.111283 2.177760 1.762851 17 H 4.311387 4.182438 2.188982 1.105716 2.313776 18 H 3.812627 4.217199 2.177772 1.111274 2.892811 19 C 3.435216 4.052736 4.639773 4.639771 4.964861 20 H 4.428849 4.930655 5.613266 5.613221 5.814763 21 H 2.819131 4.105519 4.816911 4.817077 5.347006 22 O 3.963823 2.911081 3.864557 4.304160 4.007186 23 O 3.144901 4.448794 4.304512 3.864721 4.631395 16 17 18 19 20 16 H 0.000000 17 H 2.893107 0.000000 18 H 2.273977 1.762904 0.000000 19 C 5.599402 4.964366 5.599599 0.000000 20 H 6.605379 5.814181 6.605495 1.097158 0.000000 21 H 5.644026 5.346790 5.644513 1.097855 1.865076 22 O 4.804389 4.630306 5.327045 1.453059 2.074587 23 O 5.327140 4.007072 4.804543 1.453059 2.074586 21 22 23 21 H 0.000000 22 O 2.083337 0.000000 23 O 2.083340 2.328529 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990681 1.356696 0.291175 2 6 0 0.622413 0.699503 -0.955802 3 6 0 0.622543 -0.699891 -0.955557 4 6 0 -0.990781 -1.356711 0.290905 5 6 0 -0.600402 -0.704087 1.452485 6 6 0 -0.600242 0.703835 1.452596 7 1 0 0.295024 -1.414841 -1.685900 8 1 0 0.294638 1.414056 -1.686421 9 1 0 -0.138239 1.249145 2.270287 10 1 0 -0.836654 -2.430144 0.188884 11 1 0 -0.138560 -1.249615 2.270125 12 1 0 -0.836270 2.430085 0.189168 13 6 0 -2.081169 0.771404 -0.574070 14 6 0 -2.081048 -0.771146 -0.574491 15 1 0 -2.018624 1.157330 -1.608346 16 1 0 -3.054740 1.136923 -0.182271 17 1 0 -2.017903 -1.156446 -1.608979 18 1 0 -3.054720 -1.137054 -0.183335 19 6 0 2.404291 0.000228 0.327831 20 1 0 3.449692 0.000246 -0.005177 21 1 0 2.238487 0.000443 1.413093 22 8 0 1.749174 1.164320 -0.244090 23 8 0 1.749367 -1.164210 -0.243606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534071 1.0813596 0.9942020 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63422 -0.62157 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56782 -0.55265 -0.52881 -0.50292 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48620 -0.46381 -0.46172 -0.44395 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01789 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16242 0.16810 Alpha virt. eigenvalues -- 0.17374 0.18488 0.18559 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19975 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23954 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096647 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993906 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993848 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.096698 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174435 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174480 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.825321 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825320 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856685 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867950 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856687 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867942 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264566 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.264543 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.870739 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857814 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870742 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857821 19 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.786543 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871912 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873669 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425859 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425872 Mulliken charges: 1 1 C -0.096647 2 C 0.006094 3 C 0.006152 4 C -0.096698 5 C -0.174435 6 C -0.174480 7 H 0.174679 8 H 0.174680 9 H 0.143315 10 H 0.132050 11 H 0.143313 12 H 0.132058 13 C -0.264566 14 C -0.264543 15 H 0.129261 16 H 0.142186 17 H 0.129258 18 H 0.142179 19 C 0.213457 20 H 0.128088 21 H 0.126331 22 O -0.425859 23 O -0.425872 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035411 2 C 0.180774 3 C 0.180830 4 C 0.035351 5 C -0.031121 6 C -0.031165 13 C 0.006881 14 C 0.006894 19 C 0.467877 22 O -0.425859 23 O -0.425872 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1528 Y= -0.0001 Z= -0.8211 Tot= 1.4154 N-N= 3.821380403043D+02 E-N=-6.880687851900D+02 KE=-3.752880367258D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C9H12O2|CYY113|30-Oct-2017 |0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-1.3737432643,0.6673056923,-0.022811297 |C,0.2235558977,0.0294465035,-1.2997991178|C,0.1957589649,-1.368526656 8,-1.356391037|C,-1.4279953895,-2.0433088144,-0.133286373|C,-1.0224765 497,-1.4463384521,1.0527835975|C,-0.9942183768,-0.0398666854,1.1100779 268|H,-0.1473417537,-2.0465417033,-2.1142835235|H,-0.0912717185,0.7794 855479,-1.9999070086|H,-0.5198810746,0.4624597088,1.9479923771|H,-1.29 55147985,-3.1145558201,-0.2792367899|H,-0.570070288,-2.0337282517,1.84 63430798|H,-1.1981336952,1.7406751876,-0.0815546904|C,-2.4773270905,0. 1394562424,-0.9081691415|C,-2.5079919124,-1.4014992228,-0.9712408981|H ,-2.4090450794,0.5657989415,-1.9260819742|H,-3.4426672167,0.508008535, -0.4992225643|H,-2.4545018291,-1.7455949529,-2.0206909738|H,-3.4880320 992,-1.7635961474,-0.5926431136|C,1.9935452189,-0.7567006238,-0.050438 9217|H,3.0381069342,-0.7639087805,-0.3859912043|H,1.8298282018,-0.7973 205323,1.0343800937|O,1.3607109303,0.4424659383,-0.572838607|O,1.31443 46684,-1.8837012436,-0.666928839||Version=EM64W-G09RevD.01|State=1-A|H F=-0.0061537|RMSD=4.973e-009|RMSF=1.714e-005|Dipole=-0.4540845,0.02210 07,-0.3215526|PG=C01 [X(C9H12O2)]||@ ON THE CHOICE OF THE CORRECT LANGUAGE - I SPEAK SPANISH TO GOD, ITALIAN TO WOMEN, FRENCH TO MEN, AND GERMAN TO MY HORSE. -- CHARLES V Job cpu time: 0 days 0 hours 2 minutes 49.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 30 15:12:53 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=3900000,70=2,71=2,75=-5,116=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\dioxole_cyclo_endo_ts_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3737432643,0.6673056923,-0.022811297 C,0,0.2235558977,0.0294465035,-1.2997991178 C,0,0.1957589649,-1.3685266568,-1.356391037 C,0,-1.4279953895,-2.0433088144,-0.133286373 C,0,-1.0224765497,-1.4463384521,1.0527835975 C,0,-0.9942183768,-0.0398666854,1.1100779268 H,0,-0.1473417537,-2.0465417033,-2.1142835235 H,0,-0.0912717185,0.7794855479,-1.9999070086 H,0,-0.5198810746,0.4624597088,1.9479923771 H,0,-1.2955147985,-3.1145558201,-0.2792367899 H,0,-0.570070288,-2.0337282517,1.8463430798 H,0,-1.1981336952,1.7406751876,-0.0815546904 C,0,-2.4773270905,0.1394562424,-0.9081691415 C,0,-2.5079919124,-1.4014992228,-0.9712408981 H,0,-2.4090450794,0.5657989415,-1.9260819742 H,0,-3.4426672167,0.508008535,-0.4992225643 H,0,-2.4545018291,-1.7455949529,-2.0206909738 H,0,-3.4880320992,-1.7635961474,-0.5926431136 C,0,1.9935452189,-0.7567006238,-0.0504389217 H,0,3.0381069342,-0.7639087805,-0.3859912043 H,0,1.8298282018,-0.7973205323,1.0343800937 O,0,1.3607109303,0.4424659383,-0.572838607 O,0,1.3144346684,-1.8837012436,-0.666928839 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1422 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.3593 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0892 calculate D2E/DX2 analytically ! ! R5 R(1,13) 1.5101 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3994 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0732 calculate D2E/DX2 analytically ! ! R8 R(2,22) 1.4114 calculate D2E/DX2 analytically ! ! R9 R(3,4) 2.1419 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0732 calculate D2E/DX2 analytically ! ! R11 R(3,23) 1.4115 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.3884 calculate D2E/DX2 analytically ! ! R13 R(4,7) 2.3589 calculate D2E/DX2 analytically ! ! R14 R(4,10) 1.0892 calculate D2E/DX2 analytically ! ! R15 R(4,14) 1.5101 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.4079 calculate D2E/DX2 analytically ! ! R17 R(5,11) 1.086 calculate D2E/DX2 analytically ! ! R18 R(6,9) 1.086 calculate D2E/DX2 analytically ! ! R19 R(7,17) 2.3286 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.5426 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.1057 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.1113 calculate D2E/DX2 analytically ! ! R23 R(14,17) 1.1057 calculate D2E/DX2 analytically ! ! R24 R(14,18) 1.1113 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0972 calculate D2E/DX2 analytically ! ! R26 R(19,21) 1.0979 calculate D2E/DX2 analytically ! ! R27 R(19,22) 1.4531 calculate D2E/DX2 analytically ! ! R28 R(19,23) 1.4531 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 97.5232 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 98.1093 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 95.2406 calculate D2E/DX2 analytically ! ! A4 A(6,1,8) 124.0161 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 120.1241 calculate D2E/DX2 analytically ! ! A6 A(6,1,13) 120.009 calculate D2E/DX2 analytically ! ! A7 A(8,1,12) 79.6483 calculate D2E/DX2 analytically ! ! A8 A(8,1,13) 85.5584 calculate D2E/DX2 analytically ! ! A9 A(12,1,13) 115.5097 calculate D2E/DX2 analytically ! ! A10 A(1,2,3) 107.8638 calculate D2E/DX2 analytically ! ! A11 A(1,2,22) 101.922 calculate D2E/DX2 analytically ! ! A12 A(3,2,8) 131.7547 calculate D2E/DX2 analytically ! ! A13 A(3,2,22) 109.2176 calculate D2E/DX2 analytically ! ! A14 A(8,2,22) 111.5813 calculate D2E/DX2 analytically ! ! A15 A(2,3,4) 107.8592 calculate D2E/DX2 analytically ! ! A16 A(2,3,7) 131.7605 calculate D2E/DX2 analytically ! ! A17 A(2,3,23) 109.2159 calculate D2E/DX2 analytically ! ! A18 A(4,3,23) 101.9413 calculate D2E/DX2 analytically ! ! A19 A(7,3,23) 111.5764 calculate D2E/DX2 analytically ! ! A20 A(3,4,5) 97.5241 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 98.1124 calculate D2E/DX2 analytically ! ! A22 A(3,4,14) 95.2445 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 124.0173 calculate D2E/DX2 analytically ! ! A24 A(5,4,10) 120.1207 calculate D2E/DX2 analytically ! ! A25 A(5,4,14) 120.012 calculate D2E/DX2 analytically ! ! A26 A(7,4,10) 79.6356 calculate D2E/DX2 analytically ! ! A27 A(7,4,14) 85.5755 calculate D2E/DX2 analytically ! ! A28 A(10,4,14) 115.5069 calculate D2E/DX2 analytically ! ! A29 A(4,5,6) 118.0448 calculate D2E/DX2 analytically ! ! A30 A(4,5,11) 120.8869 calculate D2E/DX2 analytically ! ! A31 A(6,5,11) 120.1465 calculate D2E/DX2 analytically ! ! A32 A(1,6,5) 118.0432 calculate D2E/DX2 analytically ! ! A33 A(1,6,9) 120.8886 calculate D2E/DX2 analytically ! ! A34 A(5,6,9) 120.1475 calculate D2E/DX2 analytically ! ! A35 A(3,7,17) 101.93 calculate D2E/DX2 analytically ! ! A36 A(4,7,17) 55.1216 calculate D2E/DX2 analytically ! ! A37 A(1,13,14) 112.8106 calculate D2E/DX2 analytically ! ! A38 A(1,13,15) 111.0899 calculate D2E/DX2 analytically ! ! A39 A(1,13,16) 107.6469 calculate D2E/DX2 analytically ! ! A40 A(14,13,15) 110.4123 calculate D2E/DX2 analytically ! ! A41 A(14,13,16) 109.213 calculate D2E/DX2 analytically ! ! A42 A(15,13,16) 105.3399 calculate D2E/DX2 analytically ! ! A43 A(4,14,13) 112.8089 calculate D2E/DX2 analytically ! ! A44 A(4,14,17) 111.0877 calculate D2E/DX2 analytically ! ! A45 A(4,14,18) 107.649 calculate D2E/DX2 analytically ! ! A46 A(13,14,17) 110.4091 calculate D2E/DX2 analytically ! ! A47 A(13,14,18) 109.2144 calculate D2E/DX2 analytically ! ! A48 A(17,14,18) 105.344 calculate D2E/DX2 analytically ! ! A49 A(7,17,14) 97.2557 calculate D2E/DX2 analytically ! ! A50 A(20,19,21) 116.3554 calculate D2E/DX2 analytically ! ! A51 A(20,19,22) 108.0658 calculate D2E/DX2 analytically ! ! A52 A(20,19,23) 108.0657 calculate D2E/DX2 analytically ! ! A53 A(21,19,22) 108.7135 calculate D2E/DX2 analytically ! ! A54 A(21,19,23) 108.7137 calculate D2E/DX2 analytically ! ! A55 A(22,19,23) 106.4994 calculate D2E/DX2 analytically ! ! A56 A(2,22,19) 107.1311 calculate D2E/DX2 analytically ! ! A57 A(3,23,19) 107.132 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 57.242 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,22) -57.6874 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 179.2585 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,22) 64.3291 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,3) -64.0037 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,22) -178.9331 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -65.1074 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,9) 103.9272 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -70.9565 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,9) 98.0781 calculate D2E/DX2 analytically ! ! D11 D(12,1,6,5) -169.0609 calculate D2E/DX2 analytically ! ! D12 D(12,1,6,9) -0.0263 calculate D2E/DX2 analytically ! ! D13 D(13,1,6,5) 35.4178 calculate D2E/DX2 analytically ! ! D14 D(13,1,6,9) -155.5476 calculate D2E/DX2 analytically ! ! D15 D(2,1,13,14) 68.0976 calculate D2E/DX2 analytically ! ! D16 D(2,1,13,15) -56.4946 calculate D2E/DX2 analytically ! ! D17 D(2,1,13,16) -171.3434 calculate D2E/DX2 analytically ! ! D18 D(6,1,13,14) -33.7205 calculate D2E/DX2 analytically ! ! D19 D(6,1,13,15) -158.3126 calculate D2E/DX2 analytically ! ! D20 D(6,1,13,16) 86.8385 calculate D2E/DX2 analytically ! ! D21 D(8,1,13,14) 93.3725 calculate D2E/DX2 analytically ! ! D22 D(8,1,13,15) -31.2196 calculate D2E/DX2 analytically ! ! D23 D(8,1,13,16) -146.0684 calculate D2E/DX2 analytically ! ! D24 D(12,1,13,14) 169.6769 calculate D2E/DX2 analytically ! ! D25 D(12,1,13,15) 45.0847 calculate D2E/DX2 analytically ! ! D26 D(12,1,13,16) -69.7641 calculate D2E/DX2 analytically ! ! D27 D(1,2,3,4) 0.0226 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,7) 103.5546 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,23) -110.0075 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,4) -103.5247 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,7) 0.0072 calculate D2E/DX2 analytically ! ! D32 D(8,2,3,23) 146.4451 calculate D2E/DX2 analytically ! ! D33 D(22,2,3,4) 110.0335 calculate D2E/DX2 analytically ! ! D34 D(22,2,3,7) -146.4346 calculate D2E/DX2 analytically ! ! D35 D(22,2,3,23) 0.0033 calculate D2E/DX2 analytically ! ! D36 D(1,2,22,19) 108.4112 calculate D2E/DX2 analytically ! ! D37 D(3,2,22,19) -5.5187 calculate D2E/DX2 analytically ! ! D38 D(8,2,22,19) -159.1934 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,5) -57.2806 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,10) -179.2945 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,14) 63.9692 calculate D2E/DX2 analytically ! ! D42 D(23,3,4,5) 57.6538 calculate D2E/DX2 analytically ! ! D43 D(23,3,4,10) -64.3601 calculate D2E/DX2 analytically ! ! D44 D(23,3,4,14) 178.9036 calculate D2E/DX2 analytically ! ! D45 D(2,3,7,17) -70.0738 calculate D2E/DX2 analytically ! ! D46 D(23,3,7,17) 144.0772 calculate D2E/DX2 analytically ! ! D47 D(2,3,23,19) 5.5134 calculate D2E/DX2 analytically ! ! D48 D(4,3,23,19) -108.4197 calculate D2E/DX2 analytically ! ! D49 D(7,3,23,19) 159.1887 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,6) 65.1106 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,11) -103.917 calculate D2E/DX2 analytically ! ! D52 D(7,4,5,6) 70.9822 calculate D2E/DX2 analytically ! ! D53 D(7,4,5,11) -98.0454 calculate D2E/DX2 analytically ! ! D54 D(10,4,5,6) 169.0673 calculate D2E/DX2 analytically ! ! D55 D(10,4,5,11) 0.0397 calculate D2E/DX2 analytically ! ! D56 D(14,4,5,6) -35.4205 calculate D2E/DX2 analytically ! ! D57 D(14,4,5,11) 155.5518 calculate D2E/DX2 analytically ! ! D58 D(5,4,7,17) -139.8046 calculate D2E/DX2 analytically ! ! D59 D(10,4,7,17) 100.7212 calculate D2E/DX2 analytically ! ! D60 D(14,4,7,17) -16.2294 calculate D2E/DX2 analytically ! ! D61 D(3,4,14,13) -68.1348 calculate D2E/DX2 analytically ! ! D62 D(3,4,14,17) 56.4501 calculate D2E/DX2 analytically ! ! D63 D(3,4,14,18) 171.304 calculate D2E/DX2 analytically ! ! D64 D(5,4,14,13) 33.6874 calculate D2E/DX2 analytically ! ! D65 D(5,4,14,17) 158.2723 calculate D2E/DX2 analytically ! ! D66 D(5,4,14,18) -86.8738 calculate D2E/DX2 analytically ! ! D67 D(7,4,14,13) -93.4196 calculate D2E/DX2 analytically ! ! D68 D(7,4,14,17) 31.1653 calculate D2E/DX2 analytically ! ! D69 D(7,4,14,18) 146.0192 calculate D2E/DX2 analytically ! ! D70 D(10,4,14,13) -169.719 calculate D2E/DX2 analytically ! ! D71 D(10,4,14,17) -45.134 calculate D2E/DX2 analytically ! ! D72 D(10,4,14,18) 69.7199 calculate D2E/DX2 analytically ! ! D73 D(4,5,6,1) 0.01 calculate D2E/DX2 analytically ! ! D74 D(4,5,6,9) -169.1089 calculate D2E/DX2 analytically ! ! D75 D(11,5,6,1) 169.122 calculate D2E/DX2 analytically ! ! D76 D(11,5,6,9) 0.003 calculate D2E/DX2 analytically ! ! D77 D(3,7,17,14) -25.2981 calculate D2E/DX2 analytically ! ! D78 D(4,7,17,14) 22.5592 calculate D2E/DX2 analytically ! ! D79 D(1,13,14,4) 0.0232 calculate D2E/DX2 analytically ! ! D80 D(1,13,14,17) -124.9321 calculate D2E/DX2 analytically ! ! D81 D(1,13,14,18) 119.6847 calculate D2E/DX2 analytically ! ! D82 D(15,13,14,4) 124.985 calculate D2E/DX2 analytically ! ! D83 D(15,13,14,17) 0.0298 calculate D2E/DX2 analytically ! ! D84 D(15,13,14,18) -115.3534 calculate D2E/DX2 analytically ! ! D85 D(16,13,14,4) -119.6359 calculate D2E/DX2 analytically ! ! D86 D(16,13,14,17) 115.4088 calculate D2E/DX2 analytically ! ! D87 D(16,13,14,18) 0.0257 calculate D2E/DX2 analytically ! ! D88 D(4,14,17,7) -31.7965 calculate D2E/DX2 analytically ! ! D89 D(13,14,17,7) 94.1333 calculate D2E/DX2 analytically ! ! D90 D(18,14,17,7) -148.0774 calculate D2E/DX2 analytically ! ! D91 D(20,19,22,2) 124.6274 calculate D2E/DX2 analytically ! ! D92 D(21,19,22,2) -108.2504 calculate D2E/DX2 analytically ! ! D93 D(23,19,22,2) 8.7266 calculate D2E/DX2 analytically ! ! D94 D(20,19,23,3) -124.6255 calculate D2E/DX2 analytically ! ! D95 D(21,19,23,3) 108.2521 calculate D2E/DX2 analytically ! ! D96 D(22,19,23,3) -8.7247 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 -1.373743 0.667306 -0.022811 2 6 0 0.223556 0.029447 -1.299799 3 6 0 0.195759 -1.368527 -1.356391 4 6 0 -1.427995 -2.043309 -0.133286 5 6 0 -1.022477 -1.446338 1.052784 6 6 0 -0.994218 -0.039867 1.110078 7 1 0 -0.147342 -2.046542 -2.114284 8 1 0 -0.091272 0.779486 -1.999907 9 1 0 -0.519881 0.462460 1.947992 10 1 0 -1.295515 -3.114556 -0.279237 11 1 0 -0.570070 -2.033728 1.846343 12 1 0 -1.198134 1.740675 -0.081555 13 6 0 -2.477327 0.139456 -0.908169 14 6 0 -2.507992 -1.401499 -0.971241 15 1 0 -2.409045 0.565799 -1.926082 16 1 0 -3.442667 0.508009 -0.499223 17 1 0 -2.454502 -1.745595 -2.020691 18 1 0 -3.488032 -1.763596 -0.592643 19 6 0 1.993545 -0.756701 -0.050439 20 1 0 3.038107 -0.763909 -0.385991 21 1 0 1.829828 -0.797321 1.034380 22 8 0 1.360711 0.442466 -0.572839 23 8 0 1.314435 -1.883701 -0.666929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.142178 0.000000 3 C 2.895926 1.399394 0.000000 4 C 2.713407 2.895633 2.141937 0.000000 5 C 2.397454 3.043876 2.700792 1.388374 0.000000 6 C 1.388370 2.700979 3.043822 2.397477 1.407922 7 H 3.639132 2.260681 1.073230 2.358905 3.340123 8 H 2.359285 1.073232 2.260632 3.638581 3.891061 9 H 2.157570 3.359814 3.844945 3.381607 2.167374 10 H 3.791352 3.637839 2.536292 1.089230 2.152156 11 H 3.381599 3.845093 3.359538 2.157559 1.086018 12 H 1.089225 2.536459 3.638033 3.791312 3.387423 13 C 1.510093 2.731345 3.101662 2.542834 2.911472 14 C 2.542832 3.101114 2.731245 1.510126 2.511064 15 H 2.169007 2.758712 3.294111 3.314215 3.852909 16 H 2.129035 3.783006 4.182615 3.271396 3.476423 17 H 3.313858 3.292788 2.758144 2.169019 3.403894 18 H 3.271729 4.182219 3.782817 2.129084 2.981115 19 C 3.656117 2.304732 2.304751 3.656387 3.284675 20 H 4.652386 3.063683 3.063687 4.652612 4.361665 21 H 3.677724 2.951618 2.951651 3.678226 2.925270 22 O 2.798271 1.411445 2.291454 3.761538 3.448161 23 O 3.761492 2.291435 1.411453 2.798423 2.934255 6 7 8 9 10 6 C 0.000000 7 H 3.891073 0.000000 8 H 3.340458 2.828897 0.000000 9 H 1.086015 4.789150 3.983732 0.000000 10 H 3.387431 2.413784 4.424304 4.284530 0.000000 11 H 2.167365 3.983143 4.789265 2.498761 2.492498 12 H 2.152185 4.424835 2.414354 2.492574 4.860229 13 C 2.510994 3.414986 2.700887 3.477583 3.518640 14 C 2.911605 2.700980 3.413998 3.993601 2.209872 15 H 3.403944 3.460498 2.328773 4.311389 4.182949 16 H 2.980758 4.471389 3.682065 3.812298 4.216827 17 H 3.852746 2.328587 3.458514 4.936467 2.499993 18 H 3.477012 3.681801 4.470530 4.496674 2.594311 19 C 3.284415 3.241380 3.241413 3.434733 4.053362 20 H 4.361434 3.844376 3.844451 4.428401 4.931249 21 H 2.924843 3.922223 3.922224 2.818309 4.106451 22 O 2.934373 3.293241 2.063579 3.145094 4.449061 23 O 3.447805 2.063527 3.293236 3.963206 2.911554 11 12 13 14 15 11 H 0.000000 12 H 4.284551 0.000000 13 C 3.993457 2.209871 0.000000 14 C 3.477648 3.518598 1.542551 0.000000 15 H 4.936655 2.499784 1.105702 2.189012 0.000000 16 H 4.495989 2.594580 1.111283 2.177760 1.762851 17 H 4.311387 4.182438 2.188982 1.105716 2.313776 18 H 3.812627 4.217199 2.177772 1.111274 2.892811 19 C 3.435216 4.052736 4.639773 4.639771 4.964861 20 H 4.428849 4.930655 5.613266 5.613221 5.814763 21 H 2.819131 4.105519 4.816911 4.817077 5.347006 22 O 3.963823 2.911081 3.864557 4.304160 4.007186 23 O 3.144901 4.448794 4.304512 3.864721 4.631395 16 17 18 19 20 16 H 0.000000 17 H 2.893107 0.000000 18 H 2.273977 1.762904 0.000000 19 C 5.599402 4.964366 5.599599 0.000000 20 H 6.605379 5.814181 6.605495 1.097158 0.000000 21 H 5.644026 5.346790 5.644513 1.097855 1.865076 22 O 4.804389 4.630306 5.327045 1.453059 2.074587 23 O 5.327140 4.007072 4.804543 1.453059 2.074586 21 22 23 21 H 0.000000 22 O 2.083337 0.000000 23 O 2.083340 2.328529 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990681 1.356696 0.291175 2 6 0 0.622413 0.699503 -0.955802 3 6 0 0.622543 -0.699891 -0.955557 4 6 0 -0.990781 -1.356711 0.290905 5 6 0 -0.600402 -0.704087 1.452485 6 6 0 -0.600242 0.703835 1.452596 7 1 0 0.295024 -1.414841 -1.685900 8 1 0 0.294638 1.414056 -1.686421 9 1 0 -0.138239 1.249145 2.270287 10 1 0 -0.836654 -2.430144 0.188884 11 1 0 -0.138560 -1.249615 2.270125 12 1 0 -0.836270 2.430085 0.189168 13 6 0 -2.081169 0.771404 -0.574070 14 6 0 -2.081048 -0.771146 -0.574491 15 1 0 -2.018624 1.157330 -1.608346 16 1 0 -3.054740 1.136923 -0.182271 17 1 0 -2.017903 -1.156446 -1.608979 18 1 0 -3.054720 -1.137054 -0.183335 19 6 0 2.404291 0.000228 0.327831 20 1 0 3.449692 0.000246 -0.005177 21 1 0 2.238487 0.000443 1.413093 22 8 0 1.749174 1.164320 -0.244090 23 8 0 1.749367 -1.164210 -0.243606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534071 1.0813596 0.9942020 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.1380403043 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\dioxole_cyclo_endo_ts_2.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=911121. 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(RPM6) = -0.615373294454E-02 A.U. after 2 cycles NFock= 1 Conv=0.79D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.48D-01 Max=4.09D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=2.30D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.18D-03 Max=5.54D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=8.36D-04 Max=9.98D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.74D-04 Max=3.02D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.09D-05 Max=4.61D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=6.24D-06 Max=5.98D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 71 RMS=8.84D-07 Max=6.61D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.24D-07 Max=1.18D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=1.72D-08 Max=1.76D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.05D-09 Max=3.78D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 82.26 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16556 -1.08677 -1.05742 -0.96427 -0.95368 Alpha occ. eigenvalues -- -0.94492 -0.86781 -0.80107 -0.78772 -0.76550 Alpha occ. eigenvalues -- -0.65827 -0.63422 -0.62157 -0.60248 -0.58367 Alpha occ. eigenvalues -- -0.56782 -0.55265 -0.52881 -0.50292 -0.49928 Alpha occ. eigenvalues -- -0.49385 -0.48620 -0.46381 -0.46172 -0.44395 Alpha occ. eigenvalues -- -0.42938 -0.42392 -0.38879 -0.30844 -0.29895 Alpha virt. eigenvalues -- 0.01632 0.01789 0.06114 0.08346 0.08934 Alpha virt. eigenvalues -- 0.11346 0.14396 0.14881 0.16242 0.16810 Alpha virt. eigenvalues -- 0.17374 0.18488 0.18559 0.18863 0.19229 Alpha virt. eigenvalues -- 0.19975 0.20750 0.20836 0.21216 0.21798 Alpha virt. eigenvalues -- 0.21914 0.22708 0.23003 0.23603 0.23954 Alpha virt. eigenvalues -- 0.24107 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.096647 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.993906 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993848 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.096698 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.174435 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174480 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.825321 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.825320 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856685 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867950 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856687 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867942 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.264566 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.264543 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.870739 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857814 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.870742 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857821 19 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.786543 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.871912 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.873669 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425859 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425872 Mulliken charges: 1 1 C -0.096647 2 C 0.006094 3 C 0.006152 4 C -0.096698 5 C -0.174435 6 C -0.174480 7 H 0.174679 8 H 0.174680 9 H 0.143315 10 H 0.132050 11 H 0.143313 12 H 0.132058 13 C -0.264566 14 C -0.264543 15 H 0.129261 16 H 0.142186 17 H 0.129258 18 H 0.142179 19 C 0.213457 20 H 0.128088 21 H 0.126331 22 O -0.425859 23 O -0.425872 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035411 2 C 0.180774 3 C 0.180830 4 C 0.035351 5 C -0.031121 6 C -0.031165 13 C 0.006881 14 C 0.006894 19 C 0.467877 22 O -0.425859 23 O -0.425872 APT charges: 1 1 C -0.033689 2 C 0.147513 3 C 0.147577 4 C -0.033760 5 C -0.220568 6 C -0.220575 7 H 0.159968 8 H 0.159956 9 H 0.156493 10 H 0.123996 11 H 0.156502 12 H 0.123987 13 C -0.275336 14 C -0.275290 15 H 0.120277 16 H 0.137812 17 H 0.120253 18 H 0.137811 19 C 0.387625 20 H 0.104223 21 H 0.060234 22 O -0.592476 23 O -0.592477 Sum of APT charges = 0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.090297 2 C 0.307469 3 C 0.307545 4 C 0.090236 5 C -0.064066 6 C -0.064082 13 C -0.017247 14 C -0.017226 19 C 0.552082 22 O -0.592476 23 O -0.592477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1528 Y= -0.0001 Z= -0.8211 Tot= 1.4154 N-N= 3.821380403043D+02 E-N=-6.880687851935D+02 KE=-3.752880367069D+01 Exact polarizability: 83.334 0.000 86.563 -2.892 -0.002 76.880 Approx polarizability: 57.133 0.001 83.077 -0.855 -0.003 68.586 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 --- -935.8206 -2.5313 -0.8726 -0.0126 0.1137 1.1135 Low frequencies --- 4.2918 77.0528 127.2356 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.4021094 6.6525455 9.7380023 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 -- -935.8206 77.0528 127.2356 Red. masses -- 6.6517 3.9369 4.6084 Frc consts -- 3.4322 0.0138 0.0440 IR Inten -- 0.6333 0.0857 0.2467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.07 0.24 -0.16 0.06 -0.01 0.20 -0.10 -0.16 2 6 0.24 -0.13 -0.22 0.05 0.07 0.05 -0.04 0.12 0.08 3 6 0.24 0.13 -0.22 -0.05 0.07 -0.05 0.04 0.12 -0.08 4 6 -0.23 -0.07 0.24 0.16 0.06 0.01 -0.20 -0.10 0.16 5 6 -0.03 -0.11 -0.06 0.09 0.12 0.01 -0.05 -0.04 0.05 6 6 -0.03 0.11 -0.06 -0.09 0.12 -0.01 0.05 -0.04 -0.05 7 1 -0.28 -0.13 0.30 -0.08 0.18 -0.15 -0.16 0.12 0.03 8 1 -0.28 0.13 0.30 0.08 0.18 0.15 0.16 0.12 -0.03 9 1 0.20 -0.05 -0.08 -0.16 0.19 -0.01 0.05 -0.01 -0.08 10 1 -0.03 -0.02 0.00 0.26 0.07 0.04 -0.18 -0.09 0.14 11 1 0.20 0.05 -0.08 0.16 0.19 0.01 -0.05 -0.01 0.08 12 1 -0.03 0.02 0.00 -0.26 0.07 -0.04 0.18 -0.09 -0.14 13 6 0.01 0.00 0.00 -0.03 -0.08 -0.08 0.13 -0.06 -0.12 14 6 0.01 0.00 0.00 0.03 -0.08 0.08 -0.13 -0.06 0.12 15 1 0.07 0.01 0.01 0.09 -0.18 -0.11 0.22 -0.23 -0.17 16 1 -0.03 -0.02 -0.06 -0.09 -0.07 -0.24 0.17 0.16 -0.20 17 1 0.07 -0.01 0.01 -0.09 -0.18 0.11 -0.22 -0.23 0.17 18 1 -0.03 0.02 -0.06 0.09 -0.07 0.24 -0.17 0.16 0.20 19 6 0.02 0.00 0.01 0.00 -0.17 0.00 0.00 0.02 0.00 20 1 0.02 0.00 0.01 0.00 -0.15 0.00 0.00 0.04 0.00 21 1 0.00 0.00 0.01 0.00 -0.30 0.00 0.00 -0.11 0.00 22 8 0.00 0.01 0.01 0.03 -0.06 0.16 0.01 0.06 0.11 23 8 0.00 -0.01 0.01 -0.03 -0.06 -0.16 -0.01 0.06 -0.11 4 5 6 A A A Frequencies -- 158.5179 182.4609 203.9470 Red. masses -- 2.9461 2.2881 3.5239 Frc consts -- 0.0436 0.0449 0.0864 IR Inten -- 3.2397 0.0942 7.7955 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.03 0.05 0.01 -0.08 0.01 0.00 0.07 2 6 0.01 0.00 -0.09 -0.04 -0.02 0.03 -0.02 0.00 0.00 3 6 0.01 0.00 -0.09 0.04 -0.02 -0.03 -0.02 0.00 0.00 4 6 0.05 0.00 -0.03 -0.05 0.01 0.08 0.01 0.00 0.07 5 6 0.14 0.00 -0.06 -0.05 0.07 0.04 -0.13 0.00 0.12 6 6 0.14 0.00 -0.06 0.05 0.07 -0.04 -0.13 0.00 0.12 7 1 0.03 0.00 -0.10 -0.02 -0.04 0.01 -0.08 0.00 0.02 8 1 0.04 0.00 -0.10 0.02 -0.04 -0.01 -0.08 0.00 0.02 9 1 0.20 0.00 -0.10 0.12 0.09 -0.09 -0.25 0.00 0.19 10 1 0.05 0.00 -0.05 -0.07 0.00 0.15 0.04 0.01 0.09 11 1 0.20 0.00 -0.10 -0.12 0.09 0.09 -0.25 0.00 0.19 12 1 0.05 0.00 -0.05 0.07 0.00 -0.15 0.04 -0.01 0.09 13 6 -0.01 0.00 0.05 -0.09 -0.01 0.10 0.08 0.00 -0.02 14 6 -0.01 0.00 0.05 0.09 -0.01 -0.10 0.08 0.00 -0.02 15 1 -0.09 0.00 0.05 -0.39 0.13 0.14 0.17 0.00 -0.02 16 1 0.02 0.00 0.13 -0.03 -0.17 0.40 0.05 0.00 -0.10 17 1 -0.09 0.00 0.05 0.39 0.13 -0.14 0.17 0.00 -0.02 18 1 0.02 0.00 0.13 0.03 -0.17 -0.40 0.05 0.00 -0.10 19 6 -0.22 0.00 0.21 0.00 -0.03 0.00 -0.11 0.00 0.08 20 1 -0.12 0.00 0.54 0.00 0.06 0.00 0.01 0.00 0.47 21 1 -0.56 0.00 0.16 0.00 -0.13 0.00 -0.52 0.00 0.02 22 8 -0.05 -0.01 0.00 -0.07 -0.02 0.10 0.10 -0.01 -0.19 23 8 -0.05 0.01 0.00 0.07 -0.02 -0.10 0.10 0.01 -0.19 7 8 9 A A A Frequencies -- 224.7362 256.3730 359.3758 Red. masses -- 4.4943 4.4613 2.9003 Frc consts -- 0.1337 0.1728 0.2207 IR Inten -- 0.0084 6.4168 2.7732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.04 0.08 0.01 0.08 -0.11 0.02 0.06 2 6 -0.07 -0.17 -0.01 -0.08 0.00 -0.09 -0.10 0.01 0.15 3 6 0.07 -0.17 0.01 -0.08 0.00 -0.09 -0.10 -0.01 0.15 4 6 0.01 0.04 -0.04 0.08 -0.01 0.08 -0.11 -0.02 0.06 5 6 0.02 0.00 -0.02 0.04 0.00 0.09 0.15 0.00 -0.05 6 6 -0.02 0.00 0.02 0.04 0.00 0.09 0.15 0.00 -0.05 7 1 0.13 -0.24 0.05 -0.06 -0.01 -0.09 -0.12 0.01 0.14 8 1 -0.13 -0.24 -0.05 -0.06 0.01 -0.09 -0.12 -0.01 0.14 9 1 -0.05 -0.01 0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 10 1 -0.06 0.04 -0.06 0.08 -0.01 0.12 -0.27 -0.05 0.14 11 1 0.05 -0.01 -0.05 -0.01 0.00 0.12 0.32 0.00 -0.15 12 1 0.06 0.04 0.06 0.08 0.01 0.12 -0.27 0.05 0.14 13 6 0.06 0.11 -0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 14 6 -0.06 0.11 0.08 0.22 0.00 -0.08 0.01 0.00 -0.10 15 1 0.28 0.00 -0.10 0.39 0.00 -0.08 0.21 -0.01 -0.09 16 1 0.03 0.24 -0.29 0.15 0.00 -0.26 -0.06 0.01 -0.30 17 1 -0.28 0.00 0.10 0.39 0.00 -0.08 0.21 0.01 -0.09 18 1 -0.03 0.24 0.29 0.15 0.00 -0.26 -0.06 -0.01 -0.30 19 6 0.00 0.06 0.00 -0.10 0.00 -0.09 -0.01 0.00 0.02 20 1 0.00 0.29 0.00 -0.16 0.00 -0.29 0.02 0.00 0.10 21 1 0.00 -0.07 0.00 0.11 0.00 -0.06 -0.08 0.00 0.01 22 8 -0.24 -0.02 0.12 -0.19 0.01 0.06 0.03 -0.01 -0.04 23 8 0.24 -0.02 -0.12 -0.19 -0.01 0.06 0.03 0.01 -0.04 10 11 12 A A A Frequencies -- 456.2609 527.2170 535.0826 Red. masses -- 2.4992 5.0265 4.4449 Frc consts -- 0.3065 0.8232 0.7498 IR Inten -- 0.5471 1.1833 1.6979 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.05 0.11 0.03 0.11 0.00 0.05 0.08 2 6 -0.09 -0.01 0.08 0.12 -0.01 -0.13 -0.21 -0.01 0.23 3 6 0.09 -0.01 -0.08 -0.12 -0.01 0.13 0.21 -0.01 -0.23 4 6 -0.07 -0.02 0.05 -0.11 0.03 -0.11 0.00 0.05 -0.08 5 6 0.19 0.02 -0.08 -0.02 0.14 -0.17 -0.12 0.10 -0.06 6 6 -0.19 0.02 0.08 0.02 0.14 0.17 0.12 0.10 0.06 7 1 0.02 -0.03 -0.01 -0.13 -0.05 0.15 0.28 0.05 -0.29 8 1 -0.02 -0.03 0.01 0.13 -0.05 -0.15 -0.28 0.05 0.29 9 1 -0.56 0.08 0.25 -0.12 0.04 0.30 0.28 0.02 0.01 10 1 -0.08 -0.01 0.02 -0.06 0.01 0.08 0.17 0.07 -0.05 11 1 0.56 0.08 -0.25 0.12 0.04 -0.30 -0.28 0.02 -0.01 12 1 0.08 -0.01 -0.02 0.06 0.01 -0.08 -0.17 0.07 0.05 13 6 0.00 0.03 0.01 0.16 -0.18 0.12 0.06 -0.09 0.03 14 6 0.00 0.03 -0.01 -0.16 -0.18 -0.12 -0.06 -0.09 -0.03 15 1 -0.12 0.05 0.01 0.19 -0.13 0.14 0.20 -0.11 0.03 16 1 0.05 0.02 0.14 0.19 -0.14 0.17 0.02 -0.06 -0.09 17 1 0.12 0.05 -0.01 -0.19 -0.13 -0.14 -0.20 -0.11 -0.03 18 1 -0.05 0.02 -0.14 -0.19 -0.14 -0.17 -0.02 -0.06 0.09 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.02 -0.02 -0.03 -0.02 0.03 0.05 0.01 -0.05 -0.08 23 8 -0.02 -0.02 0.03 0.02 0.03 -0.05 -0.01 -0.05 0.08 13 14 15 A A A Frequencies -- 569.9073 695.6783 769.1083 Red. masses -- 5.8610 6.8216 1.2592 Frc consts -- 1.1216 1.9452 0.4389 IR Inten -- 3.3544 0.4111 16.3958 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.34 -0.02 0.00 -0.02 -0.01 0.00 0.04 0.00 2 6 -0.06 0.00 0.09 0.14 0.03 0.13 0.01 0.02 -0.02 3 6 -0.06 0.00 0.09 0.14 -0.03 0.13 0.01 -0.02 -0.02 4 6 0.04 -0.34 -0.02 0.00 0.02 -0.01 0.00 -0.04 0.00 5 6 -0.10 -0.03 -0.20 0.00 0.00 0.00 0.00 0.01 -0.01 6 6 -0.10 0.03 -0.20 0.00 0.00 0.00 0.00 -0.01 -0.01 7 1 -0.12 0.02 0.10 -0.16 0.32 -0.08 0.20 0.07 -0.20 8 1 -0.12 -0.02 0.10 -0.16 -0.32 -0.08 0.20 -0.07 -0.20 9 1 -0.10 -0.19 -0.05 0.03 0.01 -0.02 -0.08 -0.02 0.04 10 1 0.03 -0.33 0.03 0.04 0.03 -0.05 -0.05 -0.04 0.02 11 1 -0.10 0.19 -0.05 0.03 -0.01 -0.02 -0.08 0.02 0.04 12 1 0.03 0.33 0.03 0.04 -0.03 -0.05 -0.05 0.04 0.02 13 6 0.15 0.04 0.12 -0.01 0.00 -0.01 -0.05 0.00 0.08 14 6 0.15 -0.04 0.12 -0.01 0.00 -0.01 -0.05 0.00 0.08 15 1 -0.07 -0.04 0.08 -0.02 0.01 0.00 0.36 -0.26 -0.02 16 1 0.13 -0.12 0.23 0.00 0.00 0.02 -0.10 0.25 -0.35 17 1 -0.07 0.04 0.08 -0.02 -0.01 0.00 0.36 0.26 -0.02 18 1 0.13 0.12 0.23 0.00 0.00 0.02 -0.09 -0.25 -0.35 19 6 -0.01 0.00 -0.01 -0.22 0.00 -0.18 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 -0.22 0.00 -0.12 0.00 0.00 0.00 21 1 -0.02 0.00 -0.01 -0.43 0.00 -0.22 0.00 0.00 0.00 22 8 -0.01 0.00 -0.01 0.00 0.37 0.00 0.01 0.01 0.00 23 8 -0.01 0.00 -0.01 0.00 -0.37 0.00 0.01 -0.01 0.00 16 17 18 A A A Frequencies -- 778.1766 788.6891 824.0994 Red. masses -- 5.5421 1.1473 2.2538 Frc consts -- 1.9773 0.4205 0.9018 IR Inten -- 1.1505 50.0782 16.0370 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.02 -0.02 -0.01 0.03 0.11 -0.03 2 6 -0.11 0.25 -0.17 -0.02 -0.02 0.03 0.08 -0.07 0.04 3 6 0.11 0.25 0.17 -0.02 0.02 0.03 -0.08 -0.07 -0.04 4 6 -0.04 0.07 0.02 0.02 0.02 -0.01 -0.03 0.11 0.03 5 6 0.00 -0.04 0.06 -0.06 -0.01 0.01 0.02 -0.06 0.12 6 6 0.00 -0.04 -0.06 -0.06 0.01 0.01 -0.02 -0.06 -0.12 7 1 0.16 0.26 0.13 -0.11 -0.01 0.10 0.26 0.10 -0.36 8 1 -0.16 0.26 -0.14 -0.11 0.01 0.10 -0.26 0.10 0.36 9 1 -0.10 -0.04 0.01 0.40 -0.06 -0.20 -0.19 -0.02 -0.03 10 1 0.27 0.13 -0.23 0.40 0.09 -0.25 0.22 0.16 -0.19 11 1 0.10 -0.04 -0.01 0.40 0.06 -0.20 0.19 -0.02 0.03 12 1 -0.27 0.13 0.23 0.40 -0.09 -0.25 -0.22 0.16 0.19 13 6 0.05 -0.03 0.00 0.00 0.01 0.02 0.09 -0.04 0.01 14 6 -0.05 -0.03 0.00 0.00 -0.01 0.02 -0.09 -0.04 -0.01 15 1 -0.05 -0.04 0.00 0.11 -0.07 -0.01 -0.10 -0.05 0.00 16 1 0.09 -0.03 0.11 -0.01 0.08 -0.10 0.15 -0.05 0.22 17 1 0.05 -0.04 0.00 0.11 0.07 -0.01 0.11 -0.05 0.00 18 1 -0.09 -0.03 -0.11 -0.01 -0.08 -0.10 -0.15 -0.05 -0.22 19 6 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 0.03 0.00 20 1 0.00 0.17 0.00 0.00 0.00 0.01 0.00 0.02 0.00 21 1 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.03 0.00 22 8 -0.16 -0.14 -0.09 0.00 -0.01 -0.01 0.01 0.03 0.01 23 8 0.16 -0.14 0.09 0.00 0.01 -0.01 -0.01 0.03 -0.01 19 20 21 A A A Frequencies -- 860.8533 862.1769 931.7275 Red. masses -- 1.3656 1.1625 1.6623 Frc consts -- 0.5963 0.5091 0.8502 IR Inten -- 18.5021 13.9900 1.7829 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.01 0.03 -0.02 -0.02 -0.01 0.08 0.01 2 6 0.06 0.01 -0.02 0.00 -0.02 0.02 -0.01 0.02 0.01 3 6 -0.06 0.01 0.02 0.00 0.02 0.01 0.01 0.02 -0.01 4 6 -0.01 -0.07 0.01 0.03 0.02 -0.02 0.01 0.08 -0.01 5 6 -0.01 0.04 -0.04 0.05 -0.01 -0.03 0.11 -0.04 0.03 6 6 0.01 0.04 0.04 0.05 0.01 -0.04 -0.11 -0.04 -0.03 7 1 0.39 0.25 -0.42 -0.36 -0.16 0.37 0.04 0.01 -0.02 8 1 -0.41 0.26 0.44 -0.35 0.15 0.35 -0.04 0.01 0.02 9 1 0.01 0.06 0.02 -0.35 0.05 0.15 0.26 -0.07 -0.21 10 1 -0.18 -0.11 0.14 0.10 0.04 -0.11 -0.49 -0.03 0.27 11 1 -0.02 0.05 -0.02 -0.35 -0.05 0.15 -0.26 -0.07 0.21 12 1 0.18 -0.11 -0.14 0.09 -0.04 -0.10 0.49 -0.03 -0.27 13 6 -0.02 0.02 -0.01 -0.02 -0.01 0.02 0.02 -0.03 0.06 14 6 0.02 0.02 0.02 -0.02 0.01 0.02 -0.02 -0.03 -0.06 15 1 -0.01 0.02 -0.02 0.08 -0.12 -0.03 0.16 -0.07 0.05 16 1 -0.01 0.06 -0.03 0.01 0.14 -0.08 -0.04 -0.06 -0.08 17 1 0.02 0.02 0.02 0.08 0.11 -0.03 -0.16 -0.07 -0.05 18 1 0.01 0.05 0.03 0.01 -0.14 -0.08 0.04 -0.06 0.08 19 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 1 0.00 0.06 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 8 -0.03 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 23 8 0.03 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.01 22 23 24 A A A Frequencies -- 945.5724 958.4710 970.0487 Red. masses -- 1.4369 1.4857 2.0525 Frc consts -- 0.7569 0.8042 1.1379 IR Inten -- 0.0786 0.0000 56.4633 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.05 0.00 -0.04 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.04 0.00 0.02 3 6 -0.01 0.01 0.02 -0.01 -0.01 0.00 -0.04 0.01 -0.02 4 6 -0.03 -0.06 0.05 0.00 -0.04 0.01 0.00 0.00 0.00 5 6 0.06 -0.01 0.01 0.10 0.02 -0.06 0.00 0.00 0.01 6 6 0.07 0.01 0.01 -0.10 0.02 0.06 0.00 0.00 -0.01 7 1 0.12 0.17 -0.20 -0.02 0.01 -0.01 -0.39 0.30 -0.14 8 1 0.12 -0.17 -0.20 0.02 0.01 0.01 0.39 0.30 0.14 9 1 -0.24 0.01 0.18 0.50 -0.01 -0.25 -0.02 0.00 0.00 10 1 0.46 0.05 -0.22 0.22 0.02 -0.16 -0.03 -0.01 0.03 11 1 -0.24 -0.01 0.18 -0.50 -0.01 0.25 0.01 0.00 0.00 12 1 0.46 -0.05 -0.22 -0.22 0.02 0.16 0.03 -0.01 -0.03 13 6 -0.04 0.06 -0.05 0.05 0.01 -0.05 0.00 0.00 0.01 14 6 -0.04 -0.06 -0.05 -0.05 0.01 0.05 0.00 0.00 -0.01 15 1 -0.05 0.16 0.00 -0.18 0.05 -0.03 0.04 0.01 0.02 16 1 -0.08 -0.08 -0.03 0.14 0.04 0.20 -0.02 -0.01 -0.02 17 1 -0.05 -0.16 0.00 0.18 0.05 0.03 -0.04 0.01 -0.02 18 1 -0.08 0.08 -0.03 -0.14 0.04 -0.20 0.02 -0.01 0.02 19 6 0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.22 0.00 20 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.63 0.00 21 1 0.01 0.00 0.01 0.00 0.01 0.00 0.00 -0.04 0.00 22 8 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.12 0.00 23 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.12 0.00 25 26 27 A A A Frequencies -- 992.3808 997.3977 1006.3373 Red. masses -- 1.4931 2.3964 1.6745 Frc consts -- 0.8663 1.4046 0.9991 IR Inten -- 0.7640 4.0080 0.6921 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.10 0.07 0.02 0.03 -0.06 -0.05 2 6 0.02 0.00 0.01 0.01 0.02 -0.04 0.02 -0.01 0.00 3 6 0.02 0.00 0.01 0.01 -0.02 -0.04 -0.02 -0.01 0.00 4 6 -0.01 0.01 0.00 0.10 -0.07 0.02 -0.03 -0.06 0.05 5 6 0.00 0.00 0.00 -0.01 0.02 0.04 0.05 0.01 0.03 6 6 0.00 0.00 0.00 -0.01 -0.02 0.04 -0.05 0.02 -0.03 7 1 -0.02 0.07 -0.04 -0.08 -0.20 0.18 0.01 0.01 -0.03 8 1 -0.02 -0.07 -0.04 -0.08 0.20 0.18 -0.01 0.01 0.03 9 1 -0.02 0.01 -0.01 0.17 -0.13 0.03 0.01 0.18 -0.17 10 1 -0.01 0.01 -0.05 0.03 -0.13 0.44 0.33 0.02 -0.13 11 1 -0.02 -0.01 -0.01 0.17 0.13 0.03 -0.01 0.18 0.17 12 1 -0.01 -0.01 -0.05 0.03 0.13 0.44 -0.33 0.02 0.13 13 6 0.01 -0.02 0.01 -0.11 0.15 -0.08 -0.01 0.01 0.14 14 6 0.01 0.02 0.01 -0.11 -0.15 -0.08 0.01 0.01 -0.14 15 1 0.01 -0.02 0.01 -0.08 0.12 -0.06 0.42 0.12 0.16 16 1 0.01 -0.02 0.01 -0.04 0.22 -0.06 -0.08 0.12 -0.20 17 1 0.01 0.02 0.01 -0.08 -0.12 -0.06 -0.42 0.12 -0.16 18 1 0.01 0.02 0.01 -0.04 -0.22 -0.06 0.08 0.12 0.20 19 6 -0.12 0.00 0.14 -0.05 0.00 0.01 0.00 -0.01 0.00 20 1 -0.31 0.00 -0.64 -0.08 0.00 -0.14 0.00 -0.04 0.00 21 1 0.63 0.00 0.19 0.12 0.00 0.03 0.00 0.05 0.00 22 8 0.02 0.00 -0.05 0.03 0.02 0.01 -0.01 0.01 0.00 23 8 0.02 0.00 -0.05 0.03 -0.02 0.01 0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1036.7643 1043.6898 1049.3633 Red. masses -- 1.1218 1.7900 2.1144 Frc consts -- 0.7104 1.1488 1.3718 IR Inten -- 4.8286 35.4655 12.8467 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.00 0.00 0.13 0.08 -0.03 2 6 0.02 0.00 0.03 0.00 -0.03 -0.01 0.00 -0.02 -0.04 3 6 -0.02 0.00 -0.03 0.00 0.03 -0.01 0.00 -0.02 0.04 4 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.13 0.08 0.03 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.06 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.06 7 1 -0.17 0.09 -0.04 -0.41 0.42 -0.21 0.11 0.04 -0.08 8 1 0.17 0.09 0.04 -0.41 -0.42 -0.21 -0.11 0.04 0.08 9 1 -0.01 0.00 0.00 0.04 -0.02 -0.01 0.19 -0.29 0.13 10 1 -0.03 -0.01 0.03 -0.09 -0.03 0.11 0.14 0.12 -0.19 11 1 0.01 0.00 0.00 0.04 0.02 -0.01 -0.19 -0.29 -0.13 12 1 0.03 -0.01 -0.03 -0.09 0.03 0.11 -0.14 0.12 0.19 13 6 0.01 0.00 0.00 -0.01 0.01 -0.01 -0.13 -0.01 -0.01 14 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.13 -0.01 0.01 15 1 -0.01 0.01 0.00 -0.02 -0.04 -0.03 -0.01 -0.27 -0.10 16 1 0.01 0.00 0.02 0.04 0.11 0.01 -0.22 -0.11 -0.25 17 1 0.01 0.01 0.00 -0.02 0.04 -0.03 0.01 -0.27 0.10 18 1 -0.01 0.00 -0.02 0.04 -0.11 0.01 0.22 -0.11 0.25 19 6 0.00 0.02 0.00 0.18 0.00 0.14 0.00 0.05 0.00 20 1 0.00 -0.56 0.00 0.15 0.00 0.15 0.00 -0.14 0.00 21 1 0.00 0.77 0.00 0.13 0.00 0.11 0.00 0.10 0.00 22 8 -0.04 -0.02 0.01 -0.05 0.05 -0.03 0.02 -0.01 0.03 23 8 0.04 -0.02 -0.01 -0.05 -0.05 -0.03 -0.02 -0.01 -0.03 31 32 33 A A A Frequencies -- 1064.7202 1091.6256 1111.7338 Red. masses -- 3.9932 2.7130 1.7726 Frc consts -- 2.6671 1.9048 1.2908 IR Inten -- 0.2531 21.4270 15.5693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 -0.03 -0.01 -0.01 -0.01 -0.08 -0.01 2 6 -0.18 -0.02 -0.18 -0.13 0.03 -0.11 0.06 -0.01 0.04 3 6 0.18 -0.02 0.18 -0.13 -0.03 -0.11 0.06 0.01 0.04 4 6 0.04 -0.02 -0.01 -0.03 0.01 -0.01 -0.01 0.08 -0.01 5 6 -0.01 0.00 0.03 0.00 0.03 -0.02 -0.02 0.07 -0.08 6 6 0.01 0.00 -0.03 0.00 -0.03 -0.02 -0.02 -0.07 -0.08 7 1 0.38 0.09 -0.09 0.04 -0.34 0.11 -0.09 0.13 -0.01 8 1 -0.38 0.09 0.09 0.04 0.34 0.11 -0.09 -0.13 -0.01 9 1 -0.08 0.14 -0.08 -0.04 0.01 -0.03 -0.07 -0.02 -0.08 10 1 -0.06 -0.03 0.02 0.13 0.03 0.02 0.15 0.06 0.37 11 1 0.08 0.14 0.08 -0.04 -0.01 -0.03 -0.07 0.02 -0.08 12 1 0.06 -0.03 -0.02 0.13 -0.03 0.02 0.15 -0.06 0.37 13 6 0.05 0.00 0.02 0.02 0.00 0.04 0.02 0.06 0.06 14 6 -0.05 0.00 -0.02 0.02 0.00 0.04 0.02 -0.06 0.06 15 1 0.03 0.08 0.04 0.15 0.21 0.12 0.26 0.34 0.17 16 1 0.08 0.07 0.07 -0.18 -0.34 -0.13 -0.12 -0.20 -0.07 17 1 -0.03 0.08 -0.04 0.15 -0.21 0.12 0.26 -0.34 0.17 18 1 -0.08 0.07 -0.07 -0.18 0.34 -0.13 -0.12 0.20 -0.07 19 6 0.00 0.21 0.00 0.10 0.00 0.10 -0.02 0.00 -0.02 20 1 0.00 -0.55 0.00 0.09 0.00 0.10 -0.02 0.00 -0.03 21 1 0.00 0.03 0.00 0.22 0.00 0.10 -0.07 0.00 -0.03 22 8 0.13 -0.05 0.11 0.06 0.14 0.02 -0.03 -0.05 -0.01 23 8 -0.13 -0.05 -0.11 0.06 -0.14 0.02 -0.03 0.05 -0.01 34 35 36 A A A Frequencies -- 1140.6860 1141.6875 1167.4044 Red. masses -- 1.3702 1.1135 2.5719 Frc consts -- 1.0504 0.8551 2.0651 IR Inten -- 4.6056 1.6773 184.6684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.02 0.02 0.00 -0.01 0.01 0.01 -0.01 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.07 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.08 -0.01 0.07 4 6 -0.07 0.05 0.02 -0.02 0.00 0.01 0.01 -0.01 -0.01 5 6 0.00 0.04 -0.04 0.00 0.00 0.00 0.00 -0.02 0.01 6 6 0.00 -0.04 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 7 1 0.15 -0.06 -0.03 0.01 0.01 -0.02 0.47 -0.38 0.22 8 1 0.15 0.06 -0.03 -0.01 0.01 0.02 0.47 0.38 0.22 9 1 -0.08 0.11 -0.09 0.00 0.01 -0.01 0.01 0.06 -0.03 10 1 0.25 0.06 0.26 -0.05 0.01 -0.08 -0.06 -0.01 -0.07 11 1 -0.08 -0.11 -0.09 0.00 0.01 0.01 0.01 -0.06 -0.03 12 1 0.25 -0.06 0.26 0.05 0.01 0.08 -0.06 0.01 -0.07 13 6 0.05 0.04 0.00 0.03 0.00 -0.06 -0.01 0.02 0.00 14 6 0.05 -0.04 0.00 -0.03 0.00 0.06 -0.01 -0.02 0.00 15 1 -0.13 -0.26 -0.11 0.09 0.41 0.11 0.05 0.06 0.02 16 1 0.23 0.33 0.21 -0.18 -0.50 -0.11 0.00 0.00 0.03 17 1 -0.13 0.26 -0.11 -0.09 0.42 -0.11 0.05 -0.06 0.02 18 1 0.23 -0.33 0.21 0.18 -0.50 0.11 0.00 0.00 0.03 19 6 0.01 0.00 0.01 0.00 0.00 0.00 0.13 0.00 0.10 20 1 0.01 0.00 0.01 0.00 -0.01 0.00 0.03 0.00 -0.07 21 1 0.03 0.00 0.01 0.00 -0.01 0.00 -0.07 0.00 0.04 22 8 0.01 0.02 0.00 0.00 0.00 0.00 -0.14 0.04 -0.11 23 8 0.01 -0.02 0.00 0.00 0.00 0.00 -0.14 -0.04 -0.11 37 38 39 A A A Frequencies -- 1173.5483 1190.3608 1192.2638 Red. masses -- 1.2153 1.0331 1.3285 Frc consts -- 0.9861 0.8625 1.1126 IR Inten -- 3.9990 0.0075 3.4780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.03 -0.01 0.01 -0.02 0.00 -0.01 0.00 2 6 0.01 0.00 0.00 0.00 0.01 0.00 0.05 0.06 0.04 3 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.05 0.06 -0.04 4 6 0.00 -0.03 -0.03 0.01 0.01 0.02 0.00 -0.01 0.00 5 6 0.00 -0.04 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.04 0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.07 0.03 0.00 0.06 -0.03 0.01 0.37 -0.39 0.20 8 1 -0.07 -0.03 0.00 -0.06 -0.03 -0.01 -0.37 -0.39 -0.20 9 1 -0.07 0.61 -0.30 0.05 -0.31 0.16 -0.01 0.06 -0.03 10 1 -0.04 -0.04 -0.02 0.30 0.00 0.49 -0.04 -0.01 -0.05 11 1 -0.07 -0.61 -0.30 -0.05 -0.31 -0.16 0.01 0.06 0.03 12 1 -0.04 0.04 -0.02 -0.30 0.00 -0.49 0.04 -0.01 0.05 13 6 0.01 0.06 0.02 0.02 0.01 0.00 0.00 0.00 0.00 14 6 0.01 -0.06 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.03 0.18 0.06 -0.01 0.00 0.00 16 1 -0.05 -0.05 -0.05 0.03 0.06 -0.01 -0.01 -0.01 -0.01 17 1 0.00 -0.01 0.00 -0.03 0.18 -0.06 0.01 0.00 0.00 18 1 -0.05 0.05 -0.05 -0.03 0.06 0.01 0.01 -0.01 0.01 19 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.04 0.00 20 1 -0.01 0.00 -0.01 0.00 0.02 0.00 0.00 0.35 0.00 21 1 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.42 0.00 22 8 0.01 -0.01 0.01 0.00 -0.01 0.00 0.03 -0.05 0.03 23 8 0.01 0.01 0.01 0.00 -0.01 0.00 -0.03 -0.05 -0.03 40 41 42 A A A Frequencies -- 1201.4335 1269.9878 1276.9698 Red. masses -- 1.1076 1.1120 1.5395 Frc consts -- 0.9420 1.0567 1.4791 IR Inten -- 1.8850 15.8595 4.4817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.02 -0.03 -0.02 2 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.01 0.00 0.01 0.00 -0.02 0.03 -0.02 5 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 6 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 7 1 0.04 0.00 -0.03 -0.02 0.01 0.00 -0.04 0.01 0.00 8 1 0.04 0.00 -0.03 0.02 0.01 0.00 -0.04 -0.01 0.00 9 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 -0.15 0.10 10 1 -0.19 0.01 -0.24 -0.04 0.01 -0.06 -0.18 0.02 -0.20 11 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 0.15 0.10 12 1 -0.19 -0.01 -0.24 0.04 0.01 0.06 -0.18 -0.02 -0.20 13 6 0.00 0.04 0.00 0.04 -0.04 0.04 0.01 0.15 0.00 14 6 0.00 -0.04 0.00 -0.04 -0.04 -0.04 0.01 -0.15 0.00 15 1 0.23 0.37 0.14 -0.46 0.18 0.07 0.24 -0.34 -0.14 16 1 0.19 0.34 0.17 -0.07 0.21 -0.44 -0.02 -0.30 0.27 17 1 0.24 -0.37 0.14 0.46 0.18 -0.07 0.24 0.34 -0.14 18 1 0.19 -0.34 0.17 0.07 0.21 0.44 -0.02 0.30 0.28 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 1 0.00 0.00 0.02 0.00 0.00 0.00 0.02 0.00 0.09 21 1 0.03 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.01 22 8 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1285.3434 1287.3756 1301.8427 Red. masses -- 1.4502 1.1223 1.5250 Frc consts -- 1.4116 1.0959 1.5227 IR Inten -- 39.1671 2.5345 9.8522 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.02 0.00 0.00 0.00 -0.03 -0.01 -0.03 2 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.06 -0.05 -0.04 3 6 0.00 0.00 0.00 0.02 0.00 0.01 0.06 -0.05 0.04 4 6 0.03 -0.03 0.02 0.00 0.00 0.00 0.03 -0.01 0.03 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 7 1 0.01 0.00 -0.01 0.04 -0.02 0.02 -0.10 0.13 -0.08 8 1 0.01 0.00 -0.01 0.04 0.02 0.02 0.10 0.13 0.08 9 1 -0.02 0.13 -0.08 -0.01 0.02 -0.01 0.03 -0.19 0.11 10 1 0.15 -0.02 0.17 0.02 0.00 0.03 -0.08 0.00 -0.14 11 1 -0.02 -0.14 -0.08 -0.01 -0.02 -0.01 -0.03 -0.19 -0.11 12 1 0.15 0.02 0.17 0.02 0.00 0.03 0.08 0.00 0.14 13 6 -0.08 -0.09 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 14 6 -0.08 0.09 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 15 1 0.45 -0.09 -0.01 -0.02 0.02 0.01 0.06 0.06 0.03 16 1 0.09 -0.15 0.40 0.00 0.02 -0.03 0.04 0.06 0.04 17 1 0.45 0.09 -0.01 -0.02 -0.02 0.01 -0.06 0.06 -0.03 18 1 0.09 0.15 0.40 0.00 -0.02 -0.03 -0.04 0.06 -0.04 19 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 -0.13 0.00 20 1 0.00 0.00 -0.01 0.17 0.00 0.67 0.00 0.60 0.00 21 1 -0.01 0.00 0.00 0.71 0.00 0.06 0.00 0.58 0.00 22 8 0.00 0.00 0.00 -0.02 0.01 -0.02 0.05 0.03 0.03 23 8 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.05 0.03 -0.03 46 47 48 A A A Frequencies -- 1305.4298 1345.4691 1394.4105 Red. masses -- 1.3635 1.8487 4.6162 Frc consts -- 1.3690 1.9718 5.2883 IR Inten -- 2.3060 17.2354 35.7489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.06 -0.05 -0.05 -0.05 -0.12 0.08 -0.04 2 6 0.03 0.02 0.02 0.00 0.00 0.00 0.09 0.30 -0.03 3 6 -0.03 0.02 -0.02 0.00 0.00 0.00 0.09 -0.30 -0.03 4 6 0.05 -0.02 0.06 0.05 -0.05 0.05 -0.12 -0.08 -0.04 5 6 0.01 0.06 0.03 0.00 0.03 0.01 0.03 0.18 0.07 6 6 -0.01 0.06 -0.03 0.00 0.03 -0.01 0.03 -0.18 0.07 7 1 0.06 -0.07 0.04 0.01 -0.01 0.01 -0.42 -0.10 0.01 8 1 -0.06 -0.07 -0.04 -0.01 -0.01 -0.01 -0.42 0.10 0.01 9 1 0.06 -0.40 0.23 0.02 -0.19 0.11 0.06 -0.03 -0.03 10 1 -0.20 -0.01 -0.31 0.03 -0.03 0.00 0.09 -0.01 -0.21 11 1 -0.06 -0.40 -0.23 -0.02 -0.19 -0.11 0.06 0.03 -0.03 12 1 0.20 -0.01 0.31 -0.03 -0.03 0.00 0.09 0.01 -0.21 13 6 0.00 -0.03 0.01 0.11 0.11 0.09 0.02 -0.02 0.00 14 6 0.00 -0.03 -0.01 -0.11 0.11 -0.09 0.02 0.02 0.00 15 1 0.12 0.14 0.07 -0.15 -0.42 -0.15 0.09 0.10 0.04 16 1 0.08 0.14 0.08 -0.17 -0.38 -0.10 0.13 0.18 0.13 17 1 -0.12 0.14 -0.07 0.15 -0.42 0.15 0.09 -0.10 0.04 18 1 -0.08 0.14 -0.08 0.17 -0.38 0.10 0.13 -0.18 0.13 19 6 0.00 0.05 0.00 0.00 0.00 0.00 0.03 0.00 0.01 20 1 0.00 -0.24 0.00 0.00 -0.01 0.00 0.03 0.00 0.03 21 1 0.00 -0.23 0.00 0.00 0.00 0.00 0.01 0.00 0.02 22 8 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.00 23 8 0.02 -0.02 0.01 0.00 0.00 0.00 -0.02 0.03 0.00 49 50 51 A A A Frequencies -- 1441.6383 1557.2935 1607.1677 Red. masses -- 3.4400 8.7820 7.9790 Frc consts -- 4.2123 12.5483 12.1429 IR Inten -- 1.2861 17.0853 5.9543 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.02 0.20 0.11 -0.13 0.19 0.16 -0.15 0.33 2 6 -0.01 -0.01 0.00 -0.01 0.36 0.02 -0.02 0.01 0.00 3 6 -0.01 0.01 0.00 -0.01 -0.36 0.02 0.02 0.01 0.00 4 6 0.12 0.02 0.20 0.11 0.13 0.19 -0.16 -0.15 -0.33 5 6 -0.04 0.21 -0.09 -0.06 -0.34 -0.18 0.12 0.19 0.33 6 6 -0.04 -0.21 -0.09 -0.06 0.34 -0.18 -0.12 0.19 -0.33 7 1 0.04 0.00 -0.01 -0.11 -0.09 -0.22 -0.05 -0.01 0.04 8 1 0.04 0.00 -0.01 -0.11 0.09 -0.22 0.05 -0.01 -0.04 9 1 -0.11 0.20 -0.29 -0.07 0.05 -0.02 -0.03 -0.32 0.05 10 1 -0.23 0.06 -0.38 0.05 0.09 0.09 0.09 -0.14 0.06 11 1 -0.11 -0.20 -0.29 -0.07 -0.05 -0.02 0.03 -0.32 -0.05 12 1 -0.23 -0.06 -0.38 0.05 -0.09 0.09 -0.09 -0.14 -0.06 13 6 -0.03 0.01 -0.03 -0.02 0.02 -0.01 -0.04 0.01 -0.04 14 6 -0.03 -0.01 -0.03 -0.02 -0.02 -0.01 0.04 0.01 0.04 15 1 -0.14 -0.13 -0.07 -0.12 -0.11 -0.04 -0.16 -0.10 -0.04 16 1 -0.06 -0.09 -0.06 -0.07 -0.10 -0.08 -0.03 -0.05 -0.06 17 1 -0.14 0.13 -0.07 -0.12 0.11 -0.04 0.16 -0.10 0.04 18 1 -0.06 0.09 -0.06 -0.07 0.10 -0.08 0.03 -0.05 0.06 19 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2653.1946 2661.2378 2675.5107 Red. masses -- 1.0785 1.0951 1.0894 Frc consts -- 4.4729 4.5697 4.5945 IR Inten -- 1.5018 25.0377 69.6748 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 13 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.05 14 6 0.03 0.00 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 15 1 0.00 0.17 -0.43 0.00 0.00 0.00 0.00 0.17 -0.42 16 1 0.48 -0.18 -0.16 0.00 0.00 0.00 0.48 -0.19 -0.17 17 1 0.00 0.17 0.43 0.00 0.00 0.00 0.00 -0.17 -0.42 18 1 -0.48 -0.18 0.16 0.00 0.00 0.00 0.48 0.19 -0.16 19 6 0.00 0.00 0.00 0.05 0.00 -0.07 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.61 0.00 0.15 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.08 0.00 0.77 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 55 56 57 A A A Frequencies -- 2699.4824 2737.0040 2738.5699 Red. masses -- 1.0403 1.0583 1.0650 Frc consts -- 4.4666 4.6712 4.7062 IR Inten -- 28.9458 1.0515 25.7002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 -0.04 0.01 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 -0.01 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 4 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 -0.04 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 7 1 0.01 0.01 0.02 -0.04 -0.08 -0.08 -0.09 -0.18 -0.18 8 1 0.01 -0.01 0.02 0.04 -0.08 0.08 0.09 -0.18 0.18 9 1 0.00 0.00 -0.01 -0.03 -0.04 -0.06 -0.06 -0.07 -0.11 10 1 0.00 0.00 0.00 -0.05 0.32 0.04 -0.07 0.51 0.05 11 1 0.00 0.00 -0.01 0.03 -0.04 0.06 0.06 -0.07 0.11 12 1 0.00 0.00 0.00 0.05 0.32 -0.03 0.08 0.52 -0.06 13 6 0.00 0.00 0.00 -0.02 0.02 -0.02 0.01 -0.02 0.01 14 6 0.00 0.00 0.00 0.02 0.02 0.02 -0.01 -0.02 -0.01 15 1 0.00 0.00 0.01 -0.03 -0.15 0.42 0.02 0.08 -0.23 16 1 0.00 0.00 0.00 0.35 -0.12 -0.15 -0.18 0.06 0.08 17 1 0.00 0.00 0.01 0.03 -0.16 -0.43 -0.02 0.10 0.29 18 1 0.00 0.00 0.00 -0.36 -0.13 0.15 0.22 0.08 -0.09 19 6 -0.05 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.73 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.10 0.00 0.63 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 -- 2738.7143 2742.7854 2748.2037 Red. masses -- 1.0472 1.0707 1.0742 Frc consts -- 4.6278 4.7457 4.7802 IR Inten -- 39.2907 9.6881 204.9857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.05 -0.01 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.04 0.03 3 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.04 -0.03 4 6 -0.01 0.01 0.00 0.00 -0.05 -0.01 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.06 -0.13 -0.13 0.21 0.42 0.43 8 1 -0.01 0.02 -0.02 -0.07 0.13 -0.13 -0.21 0.42 -0.43 9 1 0.00 0.00 0.00 0.06 0.08 0.11 -0.02 -0.02 -0.03 10 1 0.03 -0.19 -0.02 -0.09 0.63 0.07 -0.04 0.28 0.03 11 1 0.00 0.01 -0.01 0.06 -0.08 0.11 0.02 -0.02 0.03 12 1 0.02 0.14 -0.02 -0.09 -0.63 0.07 0.04 0.29 -0.03 13 6 -0.03 0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 14 6 -0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.04 -0.18 0.51 -0.01 -0.04 0.12 0.00 0.01 -0.04 16 1 0.40 -0.14 -0.17 0.08 -0.03 -0.04 -0.02 0.01 0.01 17 1 -0.04 0.17 0.47 -0.01 0.04 0.12 0.00 0.01 0.04 18 1 0.38 0.13 -0.16 0.08 0.03 -0.04 0.02 0.01 -0.01 19 6 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 0.01 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 -- 2754.8171 2758.5142 2769.1103 Red. masses -- 1.0811 1.0701 1.0780 Frc consts -- 4.8339 4.7975 4.8702 IR Inten -- 197.9387 65.7848 57.2425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.02 0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 3 6 -0.02 -0.04 -0.04 0.00 0.00 0.00 0.00 0.01 0.01 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 5 6 -0.01 0.00 -0.01 0.02 -0.03 0.04 -0.02 0.02 -0.04 6 6 -0.01 0.00 -0.01 -0.02 -0.03 -0.04 -0.02 -0.02 -0.04 7 1 0.21 0.44 0.45 -0.01 -0.02 -0.02 -0.04 -0.09 -0.09 8 1 0.21 -0.44 0.45 0.01 -0.02 0.02 -0.04 0.09 -0.09 9 1 0.08 0.09 0.14 0.28 0.34 0.52 0.28 0.33 0.51 10 1 -0.02 0.15 0.02 -0.02 0.17 0.02 0.03 -0.18 -0.02 11 1 0.08 -0.09 0.14 -0.28 0.34 -0.52 0.28 -0.33 0.50 12 1 -0.02 -0.15 0.02 0.02 0.17 -0.02 0.03 0.18 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 0.01 -0.04 16 1 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01 17 1 0.00 0.02 0.04 0.00 0.00 0.00 0.00 -0.01 -0.04 18 1 0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 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: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.894071668.955701815.26607 X 0.99938 0.00000 0.03514 Y 0.00000 1.00000 0.00004 Z -0.03514 -0.00004 0.99938 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.05190 0.04771 Rotational constants (GHZ): 1.95341 1.08136 0.99420 1 imaginary frequencies ignored. Zero-point vibrational energy 469021.3 (Joules/Mol) 112.09878 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.86 183.06 228.07 262.52 293.43 (Kelvin) 323.34 368.86 517.06 656.46 758.55 769.86 819.97 1000.92 1106.57 1119.62 1134.75 1185.69 1238.57 1240.48 1340.55 1360.47 1379.02 1395.68 1427.81 1435.03 1447.89 1491.67 1501.63 1509.80 1531.89 1570.60 1599.53 1641.19 1642.63 1679.63 1688.47 1712.66 1715.40 1728.59 1827.23 1837.27 1849.32 1852.24 1873.06 1878.22 1935.83 2006.24 2074.19 2240.60 2312.35 3817.35 3828.92 3849.46 3883.95 3937.93 3940.19 3940.39 3946.25 3954.05 3963.56 3968.88 3984.13 Zero-point correction= 0.178641 (Hartree/Particle) Thermal correction to Energy= 0.188159 Thermal correction to Enthalpy= 0.189103 Thermal correction to Gibbs Free Energy= 0.144094 Sum of electronic and zero-point Energies= 0.172487 Sum of electronic and thermal Energies= 0.182005 Sum of electronic and thermal Enthalpies= 0.182949 Sum of electronic and thermal Free Energies= 0.137940 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.071 37.656 94.729 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.416 Vibrational 116.294 31.695 24.345 Vibration 1 0.599 1.964 3.965 Vibration 2 0.611 1.926 2.987 Vibration 3 0.621 1.893 2.567 Vibration 4 0.630 1.864 2.303 Vibration 5 0.640 1.834 2.097 Vibration 6 0.649 1.803 1.921 Vibration 7 0.666 1.752 1.686 Vibration 8 0.734 1.556 1.125 Vibration 9 0.814 1.347 0.777 Vibration 10 0.882 1.190 0.593 Vibration 11 0.890 1.172 0.576 Vibration 12 0.926 1.096 0.504 Q Log10(Q) Ln(Q) Total Bot 0.526500D-66 -66.278601 -152.612119 Total V=0 0.776743D+16 15.890277 36.588716 Vib (Bot) 0.119253D-79 -79.923531 -184.030730 Vib (Bot) 1 0.267396D+01 0.427154 0.983560 Vib (Bot) 2 0.160337D+01 0.205033 0.472105 Vib (Bot) 3 0.127593D+01 0.105826 0.243673 Vib (Bot) 4 0.109985D+01 0.041332 0.095171 Vib (Bot) 5 0.976194D+00 -0.010464 -0.024094 Vib (Bot) 6 0.878396D+00 -0.056309 -0.129657 Vib (Bot) 7 0.758957D+00 -0.119783 -0.275810 Vib (Bot) 8 0.510237D+00 -0.292228 -0.672880 Vib (Bot) 9 0.373937D+00 -0.427201 -0.983667 Vib (Bot) 10 0.304131D+00 -0.516939 -1.190296 Vib (Bot) 11 0.297469D+00 -0.526558 -1.212444 Vib (Bot) 12 0.270078D+00 -0.568511 -1.309044 Vib (V=0) 0.175933D+03 2.245348 5.170105 Vib (V=0) 1 0.322030D+01 0.507897 1.169475 Vib (V=0) 2 0.217952D+01 0.338361 0.779104 Vib (V=0) 3 0.187040D+01 0.271934 0.626151 Vib (V=0) 4 0.170817D+01 0.232530 0.535420 Vib (V=0) 5 0.159679D+01 0.203249 0.467997 Vib (V=0) 6 0.151073D+01 0.179188 0.412595 Vib (V=0) 7 0.140885D+01 0.148866 0.342777 Vib (V=0) 8 0.121438D+01 0.084355 0.194235 Vib (V=0) 9 0.112436D+01 0.050907 0.117217 Vib (V=0) 10 0.108523D+01 0.035522 0.081793 Vib (V=0) 11 0.108180D+01 0.034146 0.078624 Vib (V=0) 12 0.106828D+01 0.028685 0.066050 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.598894D+06 5.777350 13.302840 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004720 -0.000016650 0.000043644 2 6 0.000004232 -0.000057487 -0.000014641 3 6 0.000004258 0.000062416 -0.000006367 4 6 -0.000011700 0.000009877 0.000047802 5 6 -0.000011179 -0.000040710 -0.000027722 6 6 -0.000018449 0.000046105 -0.000030328 7 1 0.000017730 0.000004850 -0.000013998 8 1 0.000015220 -0.000001306 -0.000001802 9 1 -0.000002157 0.000000922 -0.000000106 10 1 0.000000670 0.000002543 -0.000000808 11 1 -0.000003573 -0.000001133 0.000000817 12 1 0.000001305 -0.000003428 0.000000538 13 6 0.000005348 0.000004487 -0.000003680 14 6 0.000024563 -0.000005248 -0.000002417 15 1 -0.000003474 0.000002722 0.000000846 16 1 0.000001096 -0.000003191 0.000005522 17 1 -0.000009508 -0.000005979 0.000007597 18 1 0.000002620 0.000002811 0.000004150 19 6 -0.000002249 -0.000000130 0.000003143 20 1 0.000000653 -0.000000095 0.000002043 21 1 -0.000002429 -0.000000387 -0.000000043 22 8 -0.000008776 0.000003132 -0.000009011 23 8 -0.000008921 -0.000004119 -0.000005177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062416 RMS 0.000017134 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041758 RMS 0.000006593 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 --- -0.08303 0.00089 0.00187 0.00316 0.00490 Eigenvalues --- 0.00729 0.00934 0.00962 0.01165 0.01357 Eigenvalues --- 0.01614 0.01669 0.01840 0.01919 0.02234 Eigenvalues --- 0.02451 0.02663 0.02708 0.02980 0.03099 Eigenvalues --- 0.03493 0.04362 0.04843 0.04960 0.05101 Eigenvalues --- 0.05179 0.05633 0.05700 0.06460 0.06728 Eigenvalues --- 0.07133 0.07468 0.08533 0.08931 0.09794 Eigenvalues --- 0.10226 0.10383 0.10814 0.12702 0.18942 Eigenvalues --- 0.21059 0.21954 0.22515 0.23477 0.23879 Eigenvalues --- 0.24786 0.25146 0.25175 0.26386 0.26527 Eigenvalues --- 0.26808 0.27564 0.28174 0.29421 0.30625 Eigenvalues --- 0.31881 0.32376 0.33747 0.35918 0.41911 Eigenvalues --- 0.48621 0.50805 0.57487 Eigenvectors required to have negative eigenvalues: R1 R9 D32 R13 D30 1 -0.52476 -0.48996 -0.19374 -0.18575 -0.18287 D34 D38 R3 D28 R6 1 0.17288 0.17253 -0.16261 0.15876 0.15574 Angle between quadratic step and forces= 76.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032973 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.04813 0.00001 0.00000 -0.00028 -0.00028 4.04785 R2 2.62364 -0.00004 0.00000 -0.00004 -0.00004 2.62360 R3 4.45840 0.00001 0.00000 0.00033 0.00033 4.45873 R4 2.05834 0.00000 0.00000 0.00000 0.00000 2.05833 R5 2.85366 -0.00001 0.00000 0.00001 0.00001 2.85367 R6 2.64447 -0.00004 0.00000 -0.00007 -0.00007 2.64440 R7 2.02811 -0.00001 0.00000 0.00001 0.00001 2.02812 R8 2.66725 -0.00001 0.00000 0.00002 0.00002 2.66726 R9 4.04767 0.00001 0.00000 0.00018 0.00018 4.04785 R10 2.02811 0.00000 0.00000 0.00001 0.00001 2.02812 R11 2.66726 -0.00001 0.00000 0.00000 0.00000 2.66726 R12 2.62365 -0.00004 0.00000 -0.00005 -0.00005 2.62360 R13 4.45768 0.00001 0.00000 0.00104 0.00104 4.45873 R14 2.05835 0.00000 0.00000 -0.00001 -0.00001 2.05833 R15 2.85372 -0.00002 0.00000 -0.00005 -0.00005 2.85367 R16 2.66059 0.00003 0.00000 0.00004 0.00004 2.66063 R17 2.05228 0.00000 0.00000 -0.00001 -0.00001 2.05227 R18 2.05227 0.00000 0.00000 0.00000 0.00000 2.05227 R19 4.40039 0.00000 0.00000 0.00114 0.00114 4.40153 R20 2.91500 0.00000 0.00000 0.00002 0.00002 2.91502 R21 2.08947 0.00000 0.00000 -0.00002 -0.00002 2.08945 R22 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 R23 2.08950 0.00000 0.00000 -0.00005 -0.00005 2.08945 R24 2.10000 0.00000 0.00000 0.00003 0.00003 2.10003 R25 2.07333 0.00000 0.00000 -0.00001 -0.00001 2.07332 R26 2.07465 0.00000 0.00000 0.00000 0.00000 2.07465 R27 2.74588 0.00000 0.00000 0.00001 0.00001 2.74589 R28 2.74588 0.00000 0.00000 0.00001 0.00001 2.74589 A1 1.70210 0.00000 0.00000 0.00017 0.00017 1.70227 A2 1.71233 0.00000 0.00000 -0.00006 -0.00006 1.71228 A3 1.66226 0.00000 0.00000 0.00003 0.00003 1.66230 A4 2.16449 0.00000 0.00000 0.00010 0.00010 2.16459 A5 2.09656 0.00000 0.00000 -0.00001 -0.00001 2.09655 A6 2.09455 0.00000 0.00000 -0.00006 -0.00006 2.09450 A7 1.39013 0.00000 0.00000 -0.00016 -0.00016 1.38996 A8 1.49328 0.00000 0.00000 0.00021 0.00021 1.49348 A9 2.01602 0.00000 0.00000 0.00000 0.00000 2.01603 A10 1.88258 0.00000 0.00000 -0.00003 -0.00003 1.88255 A11 1.77887 -0.00001 0.00000 -0.00001 -0.00001 1.77887 A12 2.29955 0.00000 0.00000 -0.00002 -0.00002 2.29954 A13 1.90621 0.00001 0.00000 -0.00001 -0.00001 1.90620 A14 1.94746 -0.00001 0.00000 -0.00013 -0.00013 1.94733 A15 1.88250 0.00000 0.00000 0.00005 0.00005 1.88255 A16 2.29965 0.00000 0.00000 -0.00012 -0.00012 2.29954 A17 1.90618 0.00001 0.00000 0.00002 0.00002 1.90620 A18 1.77921 -0.00001 0.00000 -0.00035 -0.00035 1.77887 A19 1.94738 -0.00001 0.00000 -0.00005 -0.00005 1.94733 A20 1.70212 0.00000 0.00000 0.00015 0.00015 1.70227 A21 1.71238 0.00000 0.00000 -0.00011 -0.00011 1.71228 A22 1.66233 0.00000 0.00000 -0.00003 -0.00003 1.66230 A23 2.16451 0.00000 0.00000 0.00008 0.00008 2.16459 A24 2.09650 0.00000 0.00000 0.00005 0.00005 2.09655 A25 2.09460 0.00000 0.00000 -0.00011 -0.00011 2.09450 A26 1.38990 0.00000 0.00000 0.00006 0.00006 1.38996 A27 1.49357 0.00000 0.00000 -0.00009 -0.00009 1.49348 A28 2.01598 0.00000 0.00000 0.00005 0.00005 2.01603 A29 2.06027 0.00000 0.00000 -0.00003 -0.00003 2.06025 A30 2.10988 0.00000 0.00000 0.00003 0.00003 2.10991 A31 2.09695 0.00000 0.00000 0.00001 0.00001 2.09696 A32 2.06024 0.00000 0.00000 0.00000 0.00000 2.06025 A33 2.10990 0.00000 0.00000 0.00000 0.00000 2.10991 A34 2.09697 0.00000 0.00000 -0.00001 -0.00001 2.09696 A35 1.77901 0.00000 0.00000 -0.00013 -0.00013 1.77888 A36 0.96205 0.00000 0.00000 -0.00024 -0.00024 0.96181 A37 1.96892 0.00000 0.00000 -0.00003 -0.00003 1.96889 A38 1.93888 0.00000 0.00000 0.00006 0.00006 1.93894 A39 1.87879 0.00000 0.00000 -0.00006 -0.00006 1.87874 A40 1.92706 0.00000 0.00000 0.00007 0.00007 1.92713 A41 1.90613 0.00000 0.00000 -0.00008 -0.00008 1.90605 A42 1.83853 0.00000 0.00000 0.00002 0.00002 1.83855 A43 1.96889 0.00000 0.00000 0.00000 0.00000 1.96889 A44 1.93885 0.00000 0.00000 0.00010 0.00010 1.93894 A45 1.87883 0.00000 0.00000 -0.00009 -0.00009 1.87874 A46 1.92700 0.00000 0.00000 0.00013 0.00013 1.92713 A47 1.90615 0.00000 0.00000 -0.00010 -0.00010 1.90605 A48 1.83860 0.00000 0.00000 -0.00005 -0.00005 1.83855 A49 1.69743 0.00000 0.00000 -0.00023 -0.00023 1.69721 A50 2.03079 0.00000 0.00000 0.00000 0.00000 2.03079 A51 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A52 1.88610 0.00000 0.00000 0.00001 0.00001 1.88611 A53 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A54 1.89741 0.00000 0.00000 0.00000 0.00000 1.89741 A55 1.85876 -0.00001 0.00000 -0.00003 -0.00003 1.85873 A56 1.86979 0.00000 0.00000 -0.00002 -0.00002 1.86977 A57 1.86981 0.00000 0.00000 -0.00003 -0.00003 1.86977 D1 0.99906 0.00000 0.00000 0.00027 0.00027 0.99933 D2 -1.00683 0.00000 0.00000 0.00030 0.00030 -1.00654 D3 3.12865 0.00000 0.00000 0.00029 0.00029 3.12894 D4 1.12275 0.00000 0.00000 0.00032 0.00032 1.12307 D5 -1.11708 0.00000 0.00000 0.00029 0.00029 -1.11678 D6 -3.12297 0.00000 0.00000 0.00032 0.00032 -3.12265 D7 -1.13634 0.00000 0.00000 0.00008 0.00008 -1.13626 D8 1.81387 0.00000 0.00000 0.00007 0.00007 1.81394 D9 -1.23842 0.00000 0.00000 -0.00012 -0.00012 -1.23854 D10 1.71179 0.00000 0.00000 -0.00013 -0.00013 1.71166 D11 -2.95067 0.00000 0.00000 0.00004 0.00004 -2.95063 D12 -0.00046 0.00000 0.00000 0.00003 0.00003 -0.00043 D13 0.61816 0.00000 0.00000 0.00021 0.00021 0.61837 D14 -2.71482 0.00000 0.00000 0.00020 0.00020 -2.71462 D15 1.18853 0.00000 0.00000 0.00032 0.00032 1.18885 D16 -0.98602 0.00000 0.00000 0.00020 0.00020 -0.98582 D17 -2.99051 0.00000 0.00000 0.00017 0.00017 -2.99033 D18 -0.58853 0.00000 0.00000 0.00011 0.00011 -0.58842 D19 -2.76308 0.00000 0.00000 -0.00001 -0.00001 -2.76308 D20 1.51562 0.00000 0.00000 -0.00003 -0.00003 1.51558 D21 1.62966 0.00000 0.00000 0.00035 0.00035 1.63001 D22 -0.54488 0.00000 0.00000 0.00023 0.00023 -0.54465 D23 -2.54938 0.00000 0.00000 0.00021 0.00021 -2.54917 D24 2.96142 0.00000 0.00000 0.00028 0.00028 2.96170 D25 0.78688 0.00000 0.00000 0.00015 0.00015 0.78703 D26 -1.21761 0.00000 0.00000 0.00013 0.00013 -1.21749 D27 0.00040 0.00000 0.00000 -0.00039 -0.00040 0.00000 D28 1.80737 0.00001 0.00000 0.00028 0.00028 1.80765 D29 -1.91999 0.00001 0.00000 -0.00003 -0.00003 -1.92002 D30 -1.80685 -0.00001 0.00000 -0.00080 -0.00080 -1.80765 D31 0.00013 0.00000 0.00000 -0.00012 -0.00013 0.00000 D32 2.55595 0.00000 0.00000 -0.00043 -0.00043 2.55552 D33 1.92045 -0.00001 0.00000 -0.00043 -0.00043 1.92002 D34 -2.55577 0.00000 0.00000 0.00025 0.00025 -2.55551 D35 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D36 1.89213 0.00000 0.00000 -0.00023 -0.00023 1.89190 D37 -0.09632 0.00000 0.00000 -0.00019 -0.00019 -0.09651 D38 -2.77845 0.00000 0.00000 0.00007 0.00007 -2.77838 D39 -0.99974 0.00000 0.00000 0.00040 0.00040 -0.99933 D40 -3.12928 0.00000 0.00000 0.00034 0.00034 -3.12894 D41 1.11647 0.00000 0.00000 0.00031 0.00031 1.11678 D42 1.00625 0.00000 0.00000 0.00029 0.00029 1.00654 D43 -1.12330 0.00000 0.00000 0.00022 0.00022 -1.12307 D44 3.12246 0.00000 0.00000 0.00020 0.00020 3.12265 D45 -1.22302 -0.00001 0.00000 -0.00100 -0.00100 -1.22402 D46 2.51462 -0.00001 0.00000 -0.00070 -0.00070 2.51392 D47 0.09623 0.00000 0.00000 0.00028 0.00028 0.09651 D48 -1.89228 0.00000 0.00000 0.00038 0.00038 -1.89190 D49 2.77837 0.00000 0.00000 0.00001 0.00001 2.77837 D50 1.13639 0.00000 0.00000 -0.00014 -0.00014 1.13626 D51 -1.81369 0.00000 0.00000 -0.00025 -0.00025 -1.81394 D52 1.23887 0.00000 0.00000 -0.00033 -0.00033 1.23855 D53 -1.71122 0.00000 0.00000 -0.00044 -0.00044 -1.71166 D54 2.95078 0.00000 0.00000 -0.00015 -0.00015 2.95063 D55 0.00069 0.00000 0.00000 -0.00027 -0.00027 0.00043 D56 -0.61820 0.00000 0.00000 -0.00016 -0.00016 -0.61837 D57 2.71489 0.00000 0.00000 -0.00028 -0.00028 2.71462 D58 -2.44005 0.00000 0.00000 -0.00012 -0.00012 -2.44017 D59 1.75792 0.00000 0.00000 -0.00024 -0.00024 1.75768 D60 -0.28326 0.00000 0.00000 -0.00030 -0.00030 -0.28356 D61 -1.18918 0.00000 0.00000 0.00033 0.00033 -1.18885 D62 0.98524 0.00000 0.00000 0.00058 0.00058 0.98582 D63 2.98982 0.00000 0.00000 0.00052 0.00052 2.99033 D64 0.58796 0.00000 0.00000 0.00047 0.00047 0.58842 D65 2.76237 0.00000 0.00000 0.00071 0.00071 2.76309 D66 -1.51623 0.00000 0.00000 0.00065 0.00065 -1.51558 D67 -1.63048 0.00000 0.00000 0.00047 0.00047 -1.63001 D68 0.54394 0.00000 0.00000 0.00071 0.00071 0.54465 D69 2.54852 0.00000 0.00000 0.00065 0.00065 2.54917 D70 -2.96215 0.00000 0.00000 0.00046 0.00046 -2.96169 D71 -0.78774 0.00000 0.00000 0.00071 0.00071 -0.78703 D72 1.21684 0.00000 0.00000 0.00065 0.00065 1.21749 D73 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D74 -2.95151 0.00000 0.00000 -0.00017 -0.00017 -2.95167 D75 2.95174 0.00000 0.00000 -0.00006 -0.00006 2.95167 D76 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D77 -0.44154 0.00000 0.00000 0.00105 0.00105 -0.44048 D78 0.39373 0.00000 0.00000 0.00042 0.00042 0.39415 D79 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D80 -2.18048 0.00000 0.00000 -0.00063 -0.00063 -2.18111 D81 2.08889 0.00000 0.00000 -0.00059 -0.00059 2.08831 D82 2.18140 0.00000 0.00000 -0.00029 -0.00029 2.18111 D83 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D84 -2.01330 0.00000 0.00000 -0.00047 -0.00047 -2.01377 D85 -2.08804 0.00000 0.00000 -0.00027 -0.00027 -2.08831 D86 2.01426 0.00000 0.00000 -0.00050 -0.00050 2.01377 D87 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D88 -0.55495 0.00000 0.00000 -0.00069 -0.00069 -0.55565 D89 1.64294 0.00000 0.00000 -0.00052 -0.00052 1.64241 D90 -2.58444 0.00000 0.00000 -0.00060 -0.00060 -2.58504 D91 2.17516 0.00000 0.00000 0.00035 0.00035 2.17551 D92 -1.88933 0.00000 0.00000 0.00037 0.00037 -1.88896 D93 0.15231 0.00000 0.00000 0.00035 0.00035 0.15266 D94 -2.17513 0.00000 0.00000 -0.00039 -0.00039 -2.17551 D95 1.88936 0.00000 0.00000 -0.00040 -0.00040 1.88896 D96 -0.15227 0.00000 0.00000 -0.00039 -0.00039 -0.15266 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-4.371331D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.1422 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3884 -DE/DX = 0.0 ! ! R3 R(1,8) 2.3593 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0892 -DE/DX = 0.0 ! ! R5 R(1,13) 1.5101 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3994 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0732 -DE/DX = 0.0 ! ! R8 R(2,22) 1.4114 -DE/DX = 0.0 ! ! R9 R(3,4) 2.1419 -DE/DX = 0.0 ! ! R10 R(3,7) 1.0732 -DE/DX = 0.0 ! ! R11 R(3,23) 1.4115 -DE/DX = 0.0 ! ! R12 R(4,5) 1.3884 -DE/DX = 0.0 ! ! R13 R(4,7) 2.3589 -DE/DX = 0.0 ! ! R14 R(4,10) 1.0892 -DE/DX = 0.0 ! ! R15 R(4,14) 1.5101 -DE/DX = 0.0 ! ! R16 R(5,6) 1.4079 -DE/DX = 0.0 ! ! R17 R(5,11) 1.086 -DE/DX = 0.0 ! ! R18 R(6,9) 1.086 -DE/DX = 0.0 ! ! R19 R(7,17) 2.3286 -DE/DX = 0.0 ! ! R20 R(13,14) 1.5426 -DE/DX = 0.0 ! ! R21 R(13,15) 1.1057 -DE/DX = 0.0 ! ! R22 R(13,16) 1.1113 -DE/DX = 0.0 ! ! R23 R(14,17) 1.1057 -DE/DX = 0.0 ! ! R24 R(14,18) 1.1113 -DE/DX = 0.0 ! ! R25 R(19,20) 1.0972 -DE/DX = 0.0 ! ! R26 R(19,21) 1.0979 -DE/DX = 0.0 ! ! R27 R(19,22) 1.4531 -DE/DX = 0.0 ! ! R28 R(19,23) 1.4531 -DE/DX = 0.0 ! ! A1 A(2,1,6) 97.5232 -DE/DX = 0.0 ! ! A2 A(2,1,12) 98.1093 -DE/DX = 0.0 ! ! A3 A(2,1,13) 95.2406 -DE/DX = 0.0 ! ! A4 A(6,1,8) 124.0161 -DE/DX = 0.0 ! ! A5 A(6,1,12) 120.1241 -DE/DX = 0.0 ! ! A6 A(6,1,13) 120.009 -DE/DX = 0.0 ! ! A7 A(8,1,12) 79.6483 -DE/DX = 0.0 ! ! A8 A(8,1,13) 85.5584 -DE/DX = 0.0 ! ! A9 A(12,1,13) 115.5097 -DE/DX = 0.0 ! ! A10 A(1,2,3) 107.8638 -DE/DX = 0.0 ! ! A11 A(1,2,22) 101.922 -DE/DX = 0.0 ! ! A12 A(3,2,8) 131.7547 -DE/DX = 0.0 ! ! A13 A(3,2,22) 109.2176 -DE/DX = 0.0 ! ! A14 A(8,2,22) 111.5813 -DE/DX = 0.0 ! ! A15 A(2,3,4) 107.8592 -DE/DX = 0.0 ! ! A16 A(2,3,7) 131.7605 -DE/DX = 0.0 ! ! A17 A(2,3,23) 109.2159 -DE/DX = 0.0 ! ! A18 A(4,3,23) 101.9413 -DE/DX = 0.0 ! ! A19 A(7,3,23) 111.5764 -DE/DX = 0.0 ! ! A20 A(3,4,5) 97.5241 -DE/DX = 0.0 ! ! A21 A(3,4,10) 98.1124 -DE/DX = 0.0 ! ! A22 A(3,4,14) 95.2445 -DE/DX = 0.0 ! ! A23 A(5,4,7) 124.0173 -DE/DX = 0.0 ! ! A24 A(5,4,10) 120.1207 -DE/DX = 0.0 ! ! A25 A(5,4,14) 120.012 -DE/DX = 0.0 ! ! A26 A(7,4,10) 79.6356 -DE/DX = 0.0 ! ! A27 A(7,4,14) 85.5755 -DE/DX = 0.0 ! ! A28 A(10,4,14) 115.5069 -DE/DX = 0.0 ! ! A29 A(4,5,6) 118.0448 -DE/DX = 0.0 ! ! A30 A(4,5,11) 120.8869 -DE/DX = 0.0 ! ! A31 A(6,5,11) 120.1465 -DE/DX = 0.0 ! ! A32 A(1,6,5) 118.0432 -DE/DX = 0.0 ! ! A33 A(1,6,9) 120.8886 -DE/DX = 0.0 ! ! A34 A(5,6,9) 120.1475 -DE/DX = 0.0 ! ! A35 A(3,7,17) 101.93 -DE/DX = 0.0 ! ! A36 A(4,7,17) 55.1216 -DE/DX = 0.0 ! ! A37 A(1,13,14) 112.8106 -DE/DX = 0.0 ! ! A38 A(1,13,15) 111.0899 -DE/DX = 0.0 ! ! A39 A(1,13,16) 107.6469 -DE/DX = 0.0 ! ! A40 A(14,13,15) 110.4123 -DE/DX = 0.0 ! ! A41 A(14,13,16) 109.213 -DE/DX = 0.0 ! ! A42 A(15,13,16) 105.3399 -DE/DX = 0.0 ! ! A43 A(4,14,13) 112.8089 -DE/DX = 0.0 ! ! A44 A(4,14,17) 111.0877 -DE/DX = 0.0 ! ! A45 A(4,14,18) 107.649 -DE/DX = 0.0 ! ! A46 A(13,14,17) 110.4091 -DE/DX = 0.0 ! ! A47 A(13,14,18) 109.2144 -DE/DX = 0.0 ! ! A48 A(17,14,18) 105.344 -DE/DX = 0.0 ! ! A49 A(7,17,14) 97.2557 -DE/DX = 0.0 ! ! A50 A(20,19,21) 116.3554 -DE/DX = 0.0 ! ! A51 A(20,19,22) 108.0658 -DE/DX = 0.0 ! ! A52 A(20,19,23) 108.0657 -DE/DX = 0.0 ! ! A53 A(21,19,22) 108.7135 -DE/DX = 0.0 ! ! A54 A(21,19,23) 108.7137 -DE/DX = 0.0 ! ! A55 A(22,19,23) 106.4994 -DE/DX = 0.0 ! ! A56 A(2,22,19) 107.1311 -DE/DX = 0.0 ! ! A57 A(3,23,19) 107.132 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 57.242 -DE/DX = 0.0 ! ! D2 D(6,1,2,22) -57.6874 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 179.2585 -DE/DX = 0.0 ! ! D4 D(12,1,2,22) 64.3291 -DE/DX = 0.0 ! ! D5 D(13,1,2,3) -64.0037 -DE/DX = 0.0 ! ! D6 D(13,1,2,22) -178.9331 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -65.1074 -DE/DX = 0.0 ! ! D8 D(2,1,6,9) 103.9272 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -70.9565 -DE/DX = 0.0 ! ! D10 D(8,1,6,9) 98.0781 -DE/DX = 0.0 ! ! D11 D(12,1,6,5) -169.0609 -DE/DX = 0.0 ! ! D12 D(12,1,6,9) -0.0263 -DE/DX = 0.0 ! ! D13 D(13,1,6,5) 35.4178 -DE/DX = 0.0 ! ! D14 D(13,1,6,9) -155.5476 -DE/DX = 0.0 ! ! D15 D(2,1,13,14) 68.0976 -DE/DX = 0.0 ! ! D16 D(2,1,13,15) -56.4946 -DE/DX = 0.0 ! ! D17 D(2,1,13,16) -171.3434 -DE/DX = 0.0 ! ! D18 D(6,1,13,14) -33.7205 -DE/DX = 0.0 ! ! D19 D(6,1,13,15) -158.3126 -DE/DX = 0.0 ! ! D20 D(6,1,13,16) 86.8385 -DE/DX = 0.0 ! ! D21 D(8,1,13,14) 93.3725 -DE/DX = 0.0 ! ! D22 D(8,1,13,15) -31.2196 -DE/DX = 0.0 ! ! D23 D(8,1,13,16) -146.0684 -DE/DX = 0.0 ! ! D24 D(12,1,13,14) 169.6769 -DE/DX = 0.0 ! ! D25 D(12,1,13,15) 45.0847 -DE/DX = 0.0 ! ! D26 D(12,1,13,16) -69.7641 -DE/DX = 0.0 ! ! D27 D(1,2,3,4) 0.0226 -DE/DX = 0.0 ! ! D28 D(1,2,3,7) 103.5546 -DE/DX = 0.0 ! ! D29 D(1,2,3,23) -110.0075 -DE/DX = 0.0 ! ! D30 D(8,2,3,4) -103.5247 -DE/DX = 0.0 ! ! D31 D(8,2,3,7) 0.0072 -DE/DX = 0.0 ! ! D32 D(8,2,3,23) 146.4451 -DE/DX = 0.0 ! ! D33 D(22,2,3,4) 110.0335 -DE/DX = 0.0 ! ! D34 D(22,2,3,7) -146.4346 -DE/DX = 0.0 ! ! D35 D(22,2,3,23) 0.0033 -DE/DX = 0.0 ! ! D36 D(1,2,22,19) 108.4112 -DE/DX = 0.0 ! ! D37 D(3,2,22,19) -5.5187 -DE/DX = 0.0 ! ! D38 D(8,2,22,19) -159.1934 -DE/DX = 0.0 ! ! D39 D(2,3,4,5) -57.2806 -DE/DX = 0.0 ! ! D40 D(2,3,4,10) -179.2945 -DE/DX = 0.0 ! ! D41 D(2,3,4,14) 63.9692 -DE/DX = 0.0 ! ! D42 D(23,3,4,5) 57.6538 -DE/DX = 0.0 ! ! D43 D(23,3,4,10) -64.3601 -DE/DX = 0.0 ! ! D44 D(23,3,4,14) 178.9036 -DE/DX = 0.0 ! ! D45 D(2,3,7,17) -70.0738 -DE/DX = 0.0 ! ! D46 D(23,3,7,17) 144.0772 -DE/DX = 0.0 ! ! D47 D(2,3,23,19) 5.5134 -DE/DX = 0.0 ! ! D48 D(4,3,23,19) -108.4197 -DE/DX = 0.0 ! ! D49 D(7,3,23,19) 159.1887 -DE/DX = 0.0 ! ! D50 D(3,4,5,6) 65.1106 -DE/DX = 0.0 ! ! D51 D(3,4,5,11) -103.917 -DE/DX = 0.0 ! ! D52 D(7,4,5,6) 70.9822 -DE/DX = 0.0 ! ! D53 D(7,4,5,11) -98.0454 -DE/DX = 0.0 ! ! D54 D(10,4,5,6) 169.0673 -DE/DX = 0.0 ! ! D55 D(10,4,5,11) 0.0397 -DE/DX = 0.0 ! ! D56 D(14,4,5,6) -35.4205 -DE/DX = 0.0 ! ! D57 D(14,4,5,11) 155.5518 -DE/DX = 0.0 ! ! D58 D(5,4,7,17) -139.8046 -DE/DX = 0.0 ! ! D59 D(10,4,7,17) 100.7212 -DE/DX = 0.0 ! ! D60 D(14,4,7,17) -16.2294 -DE/DX = 0.0 ! ! D61 D(3,4,14,13) -68.1348 -DE/DX = 0.0 ! ! D62 D(3,4,14,17) 56.4501 -DE/DX = 0.0 ! ! D63 D(3,4,14,18) 171.304 -DE/DX = 0.0 ! ! D64 D(5,4,14,13) 33.6874 -DE/DX = 0.0 ! ! D65 D(5,4,14,17) 158.2723 -DE/DX = 0.0 ! ! D66 D(5,4,14,18) -86.8738 -DE/DX = 0.0 ! ! D67 D(7,4,14,13) -93.4196 -DE/DX = 0.0 ! ! D68 D(7,4,14,17) 31.1653 -DE/DX = 0.0 ! ! D69 D(7,4,14,18) 146.0192 -DE/DX = 0.0 ! ! D70 D(10,4,14,13) -169.719 -DE/DX = 0.0 ! ! D71 D(10,4,14,17) -45.134 -DE/DX = 0.0 ! ! D72 D(10,4,14,18) 69.7199 -DE/DX = 0.0 ! ! D73 D(4,5,6,1) 0.01 -DE/DX = 0.0 ! ! D74 D(4,5,6,9) -169.1089 -DE/DX = 0.0 ! ! D75 D(11,5,6,1) 169.122 -DE/DX = 0.0 ! ! D76 D(11,5,6,9) 0.003 -DE/DX = 0.0 ! ! D77 D(3,7,17,14) -25.2981 -DE/DX = 0.0 ! ! D78 D(4,7,17,14) 22.5592 -DE/DX = 0.0 ! ! D79 D(1,13,14,4) 0.0232 -DE/DX = 0.0 ! ! D80 D(1,13,14,17) -124.9321 -DE/DX = 0.0 ! ! D81 D(1,13,14,18) 119.6847 -DE/DX = 0.0 ! ! D82 D(15,13,14,4) 124.985 -DE/DX = 0.0 ! ! D83 D(15,13,14,17) 0.0298 -DE/DX = 0.0 ! ! D84 D(15,13,14,18) -115.3534 -DE/DX = 0.0 ! ! D85 D(16,13,14,4) -119.6359 -DE/DX = 0.0 ! ! D86 D(16,13,14,17) 115.4088 -DE/DX = 0.0 ! ! D87 D(16,13,14,18) 0.0257 -DE/DX = 0.0 ! ! D88 D(4,14,17,7) -31.7965 -DE/DX = 0.0 ! ! D89 D(13,14,17,7) 94.1333 -DE/DX = 0.0 ! ! D90 D(18,14,17,7) -148.0774 -DE/DX = 0.0 ! ! D91 D(20,19,22,2) 124.6274 -DE/DX = 0.0 ! ! D92 D(21,19,22,2) -108.2504 -DE/DX = 0.0 ! ! D93 D(23,19,22,2) 8.7266 -DE/DX = 0.0 ! ! D94 D(20,19,23,3) -124.6255 -DE/DX = 0.0 ! ! D95 D(21,19,23,3) 108.2521 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 30 15:13:24 2017.