Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14228. 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 02-Mar-2017 ****************************************** %chk=H:\zz transition states\exercise 2\cyclohexadiene_13dioxole_exo_TS_b3lyp.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.15031 -0.03067 0. C -1.15049 -1.43701 -0.00025 C -0.22133 -2.08895 0.80321 C 0.16989 -1.50493 2.1367 C 0.16982 0.03604 2.13707 C -0.22096 0.6207 0.80371 H -1.74488 0.51464 -0.72601 H -1.74523 -1.9819 -0.72645 H -0.06211 -3.16281 0.71013 H -0.54861 -1.87691 2.8968 H -0.54908 0.40759 2.89702 H -0.06142 1.69454 0.71107 H 1.16111 0.42586 2.44424 H 1.16136 -1.89483 2.44321 C 3.23441 -0.73424 1.06156 C 1.50129 -1.43435 -0.29391 C 1.50132 -0.0335 -0.29363 H 4.27637 -0.73423 0.71464 H 1.24092 -2.15037 -1.05006 H 1.24124 0.68276 -1.04965 H 3.09145 -0.73443 2.14977 O 2.57046 0.43091 0.50393 O 2.57037 -1.89914 0.50348 Add virtual bond connecting atoms C16 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms H21 and H13 Dist= 4.29D+00. Add virtual bond connecting atoms H21 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1447 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1101 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1086 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1086 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1444 calculate D2E/DX2 analytically ! ! R17 R(13,21) 2.2714 calculate D2E/DX2 analytically ! ! R18 R(14,21) 2.2711 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0976 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4008 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.4124 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9424 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1485 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1549 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9443 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1478 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1539 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1896 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6852 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 95.625 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.8021 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 97.2284 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 98.0331 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.8073 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.9332 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.9028 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.566 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.59 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.7643 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8081 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.5651 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.589 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.9281 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.9081 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.7652 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1835 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.6866 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 95.6293 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.8029 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 97.2444 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 98.0222 calculate D2E/DX2 analytically ! ! A31 A(5,13,21) 122.9826 calculate D2E/DX2 analytically ! ! A32 A(4,14,21) 122.9996 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.9 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.2065 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.2055 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.7392 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.7405 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6727 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 107.7666 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 87.8183 calculate D2E/DX2 analytically ! ! A41 A(3,16,23) 102.6339 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8509 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 109.2051 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 111.2102 calculate D2E/DX2 analytically ! ! A45 A(6,17,16) 107.7677 calculate D2E/DX2 analytically ! ! A46 A(6,17,20) 87.836 calculate D2E/DX2 analytically ! ! A47 A(6,17,22) 102.6319 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8455 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 109.2049 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 111.2055 calculate D2E/DX2 analytically ! ! A51 A(13,21,14) 61.4458 calculate D2E/DX2 analytically ! ! A52 A(13,21,15) 103.8366 calculate D2E/DX2 analytically ! ! A53 A(14,21,15) 103.8212 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 107.4021 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 107.4019 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.1696 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.1675 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0019 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.2991 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.2677 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 66.467 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 154.6371 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.796 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -103.5968 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.2892 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.2674 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -66.4568 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -154.6452 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.7982 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 103.6088 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.6051 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 87.589 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -157.5219 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 169.5809 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -69.2249 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 45.6641 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 67.2365 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -171.5693 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) -56.6803 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 58.2589 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -75.2849 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) 173.4614 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -63.1966 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 163.2595 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) 52.0059 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) -179.6158 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 46.8403 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) -64.4133 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0207 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.2343 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -123.5645 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.2824 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0274 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.1738 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 123.5163 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.2286 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0274 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,21) 98.6653 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,21) -26.5326 calculate D2E/DX2 analytically ! ! D46 D(10,4,14,21) -145.0731 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 33.6382 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -169.5573 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) -67.2169 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -87.5517 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 69.2528 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) 171.5932 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 157.5582 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -45.6373 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,17) 56.7031 calculate D2E/DX2 analytically ! ! D56 D(4,5,13,21) 26.5686 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,21) -98.6334 calculate D2E/DX2 analytically ! ! D58 D(11,5,13,21) 145.1079 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,16) -58.2669 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,20) 75.2787 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,22) -173.4686 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,16) 63.1864 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,20) -163.2681 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,22) -52.0153 calculate D2E/DX2 analytically ! ! D65 D(12,6,17,16) 179.6077 calculate D2E/DX2 analytically ! ! D66 D(12,6,17,20) -46.8467 calculate D2E/DX2 analytically ! ! D67 D(12,6,17,22) 64.406 calculate D2E/DX2 analytically ! ! D68 D(5,13,21,14) -29.1349 calculate D2E/DX2 analytically ! ! D69 D(5,13,21,15) 69.2643 calculate D2E/DX2 analytically ! ! D70 D(4,14,21,13) 29.1199 calculate D2E/DX2 analytically ! ! D71 D(4,14,21,15) -69.305 calculate D2E/DX2 analytically ! ! D72 D(18,15,21,13) 148.259 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,14) -148.2514 calculate D2E/DX2 analytically ! ! D74 D(22,15,21,13) 26.1521 calculate D2E/DX2 analytically ! ! D75 D(22,15,21,14) 89.6417 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,13) -89.6345 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,14) -26.1449 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 119.5014 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -113.8331 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) 3.2805 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -119.5011 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 113.8332 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) -3.2796 calculate D2E/DX2 analytically ! ! D84 D(3,16,17,6) 0.0036 calculate D2E/DX2 analytically ! ! D85 D(3,16,17,20) -103.5138 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,22) 110.7843 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,6) 103.4972 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.0202 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) -145.722 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,6) -110.7792 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) 145.7034 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) 0.0016 calculate D2E/DX2 analytically ! ! D93 D(3,16,23,15) -112.0838 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) 2.0721 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) 155.329 calculate D2E/DX2 analytically ! ! D96 D(6,17,22,15) 112.0814 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) -2.0746 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) -155.3139 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.150307 -0.030675 0.000000 2 6 0 -1.150490 -1.437007 -0.000253 3 6 0 -0.221330 -2.088951 0.803205 4 6 0 0.169885 -1.504928 2.136695 5 6 0 0.169822 0.036041 2.137066 6 6 0 -0.220959 0.620698 0.803712 7 1 0 -1.744879 0.514641 -0.726012 8 1 0 -1.745234 -1.981896 -0.726448 9 1 0 -0.062109 -3.162807 0.710127 10 1 0 -0.548614 -1.876913 2.896803 11 1 0 -0.549080 0.407587 2.897020 12 1 0 -0.061417 1.694543 0.711067 13 1 0 1.161114 0.425856 2.444239 14 1 0 1.161358 -1.894832 2.443206 15 6 0 3.234414 -0.734242 1.061558 16 6 0 1.501287 -1.434351 -0.293914 17 6 0 1.501324 -0.033505 -0.293631 18 1 0 4.276367 -0.734226 0.714635 19 1 0 1.240920 -2.150371 -1.050059 20 1 0 1.241238 0.682764 -1.049646 21 1 0 3.091446 -0.734429 2.149769 22 8 0 2.570459 0.430906 0.503931 23 8 0 2.570368 -1.899144 0.503484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406332 0.000000 3 C 2.396797 1.390652 0.000000 4 C 2.912352 2.512877 1.507424 0.000000 5 C 2.512816 2.912255 2.539247 1.540969 0.000000 6 C 1.390657 2.396776 2.709649 2.539269 1.507437 7 H 1.085347 2.165399 3.382070 3.992502 3.477406 8 H 2.165393 1.085350 2.161847 3.477466 3.992395 9 H 3.390974 2.160463 1.089579 2.199427 3.510353 10 H 3.487420 2.991439 2.129607 1.110125 2.180079 11 H 2.991032 3.486891 3.274780 2.180073 1.110134 12 H 2.160480 3.390968 3.787993 3.510346 2.199448 13 H 3.394907 3.845688 3.305813 2.192041 1.108590 14 H 3.845534 3.394810 2.153860 1.108599 2.192062 15 C 4.565927 4.566038 3.720773 3.337846 3.337930 16 C 3.014572 2.667989 2.144663 2.772268 3.137597 17 C 2.667841 3.014632 2.897489 3.137563 2.772368 18 H 5.518558 5.518672 4.698128 4.413551 4.413653 19 H 3.363585 2.707365 2.361469 3.423319 4.010663 20 H 2.707441 3.363780 3.640682 4.010806 3.423641 21 H 4.807208 4.807310 3.823931 3.021483 3.021535 22 O 3.783002 4.193896 3.772709 3.489431 2.930206 23 O 4.193816 3.783134 2.814149 2.930035 3.489434 6 7 8 9 10 6 C 0.000000 7 H 2.161859 0.000000 8 H 3.382056 2.496537 0.000000 9 H 3.787994 4.291600 2.508228 0.000000 10 H 3.275126 4.502818 3.817181 2.582975 0.000000 11 H 2.129558 3.816773 4.502214 4.215134 2.284500 12 H 1.089578 2.508268 4.291607 4.857350 4.215460 13 H 2.153931 4.301531 4.929238 4.169163 2.903572 14 H 3.305546 4.929069 4.301461 2.471476 1.769202 15 C 3.720477 5.435851 5.436037 4.109561 4.357192 16 C 2.897264 3.810889 3.320661 2.537689 3.818197 17 C 2.144388 3.320429 3.810997 3.639283 4.216547 18 H 4.697839 6.315895 6.316097 4.971961 5.417382 19 H 3.640382 4.015257 3.008359 2.412709 4.342226 20 H 2.361527 3.008305 4.015456 4.425374 5.032889 21 H 3.823646 5.763708 5.763876 4.232552 3.887591 22 O 2.813877 4.487974 5.095160 4.459563 4.558561 23 O 3.772433 5.095034 4.488207 2.927368 3.931478 11 12 13 14 15 11 H 0.000000 12 H 2.583111 0.000000 13 H 1.769211 2.471444 0.000000 14 H 2.903907 4.168824 2.320688 0.000000 15 C 4.357467 4.109056 2.748856 2.748360 0.000000 16 C 4.216491 3.638957 3.327697 2.796323 2.308936 17 C 3.818242 2.537268 2.796907 3.327220 2.308933 18 H 5.417701 4.971449 3.747282 3.746765 1.098190 19 H 5.032562 4.425044 4.342054 3.503503 3.230846 20 H 4.342480 2.412616 3.504234 4.341704 3.230764 21 H 3.887932 4.232058 2.271377 2.271097 1.097562 22 O 3.931786 2.926851 2.398140 3.339972 1.452362 23 O 4.558616 4.459144 3.340382 2.397467 1.452377 16 17 18 19 20 16 C 0.000000 17 C 1.400846 0.000000 18 H 3.034537 3.034547 0.000000 19 H 1.073420 2.262988 3.785968 0.000000 20 H 2.262948 1.073427 3.785836 2.833135 0.000000 21 H 2.998347 2.998331 1.861088 3.958312 3.958278 22 O 2.293222 1.412385 2.076548 3.293258 2.060064 23 O 1.412378 2.293220 2.076548 2.060107 3.293182 21 22 23 21 H 0.000000 22 O 2.082838 0.000000 23 O 2.082868 2.330050 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 -2.023351 0.703441 -0.702447 2 6 0 -2.023534 -0.702891 -0.702700 3 6 0 -1.094374 -1.354835 0.100758 4 6 0 -0.703159 -0.770812 1.434248 5 6 0 -0.703222 0.770157 1.434619 6 6 0 -1.094003 1.354814 0.101265 7 1 0 -2.617923 1.248757 -1.428459 8 1 0 -2.618278 -1.247780 -1.428895 9 1 0 -0.935153 -2.428691 0.007680 10 1 0 -1.421658 -1.142797 2.194356 11 1 0 -1.422124 1.141703 2.194573 12 1 0 -0.934461 2.428659 0.008620 13 1 0 0.288070 1.159972 1.741792 14 1 0 0.288314 -1.160716 1.740759 15 6 0 2.361370 -0.000126 0.359111 16 6 0 0.628243 -0.700235 -0.996361 17 6 0 0.628280 0.700611 -0.996078 18 1 0 3.403323 -0.000110 0.012188 19 1 0 0.367876 -1.416255 -1.752506 20 1 0 0.368194 1.416880 -1.752093 21 1 0 2.218402 -0.000313 1.447322 22 8 0 1.697415 1.165022 -0.198516 23 8 0 1.697324 -1.165028 -0.198963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000295 1.0977837 1.0231655 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 660.4887311030 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 7.71D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.499623832 A.U. after 15 cycles NFock= 15 Conv=0.28D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.19D-01 1.27D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 2.26D-02 4.17D-02. 66 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 1.81D-04 2.44D-03. 66 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 4.08D-07 8.56D-05. 66 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 4.90D-10 2.76D-06. 63 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 5.34D-13 9.20D-08. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 5.85D-16 2.65D-09. InvSVY: IOpt=1 It= 1 EMax= 9.99D-16 Solved reduced A of dimension 398 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17099 -19.17097 -10.29395 -10.24172 -10.24119 Alpha occ. eigenvalues -- -10.18863 -10.18860 -10.18105 -10.18086 -10.16720 Alpha occ. eigenvalues -- -10.16668 -1.08843 -0.99971 -0.83547 -0.76065 Alpha occ. eigenvalues -- -0.73430 -0.73252 -0.64124 -0.61216 -0.59932 Alpha occ. eigenvalues -- -0.58697 -0.52703 -0.51101 -0.49296 -0.47012 Alpha occ. eigenvalues -- -0.44257 -0.44227 -0.43475 -0.40685 -0.39897 Alpha occ. eigenvalues -- -0.38826 -0.38552 -0.37202 -0.35590 -0.34743 Alpha occ. eigenvalues -- -0.32431 -0.31720 -0.31336 -0.27962 -0.20299 Alpha occ. eigenvalues -- -0.18441 Alpha virt. eigenvalues -- -0.00013 0.01688 0.07995 0.10680 0.11284 Alpha virt. eigenvalues -- 0.12073 0.12476 0.13249 0.14404 0.14627 Alpha virt. eigenvalues -- 0.16373 0.16800 0.17534 0.19147 0.19190 Alpha virt. eigenvalues -- 0.20298 0.22832 0.23497 0.24211 0.25173 Alpha virt. eigenvalues -- 0.30800 0.31194 0.32586 0.35716 0.43452 Alpha virt. eigenvalues -- 0.46899 0.47320 0.48715 0.51055 0.51836 Alpha virt. eigenvalues -- 0.54052 0.54075 0.55056 0.56053 0.57138 Alpha virt. eigenvalues -- 0.60166 0.61518 0.62792 0.64116 0.67546 Alpha virt. eigenvalues -- 0.68293 0.70209 0.71524 0.73884 0.76146 Alpha virt. eigenvalues -- 0.77037 0.78963 0.79361 0.79976 0.82183 Alpha virt. eigenvalues -- 0.83524 0.83811 0.84418 0.86194 0.86468 Alpha virt. eigenvalues -- 0.87179 0.87509 0.87975 0.90291 0.90821 Alpha virt. eigenvalues -- 0.92311 0.93556 0.99400 0.99974 1.01848 Alpha virt. eigenvalues -- 1.02578 1.07831 1.08864 1.11294 1.17070 Alpha virt. eigenvalues -- 1.17635 1.21181 1.22001 1.27045 1.27307 Alpha virt. eigenvalues -- 1.33341 1.34015 1.36824 1.39069 1.39574 Alpha virt. eigenvalues -- 1.44399 1.44530 1.47318 1.49363 1.57978 Alpha virt. eigenvalues -- 1.58881 1.61619 1.66091 1.70210 1.70261 Alpha virt. eigenvalues -- 1.72155 1.72807 1.76998 1.80711 1.84709 Alpha virt. eigenvalues -- 1.85554 1.86997 1.89888 1.91281 1.91393 Alpha virt. eigenvalues -- 1.91751 1.92086 1.94472 1.94766 1.96210 Alpha virt. eigenvalues -- 1.99029 2.00951 2.02047 2.05291 2.06067 Alpha virt. eigenvalues -- 2.06309 2.06698 2.08338 2.13529 2.15161 Alpha virt. eigenvalues -- 2.21536 2.25505 2.26585 2.27569 2.28557 Alpha virt. eigenvalues -- 2.30295 2.32467 2.33995 2.36528 2.39039 Alpha virt. eigenvalues -- 2.39819 2.43139 2.43814 2.44546 2.45304 Alpha virt. eigenvalues -- 2.46767 2.47830 2.49602 2.50470 2.52961 Alpha virt. eigenvalues -- 2.55558 2.55574 2.58725 2.58914 2.60647 Alpha virt. eigenvalues -- 2.61884 2.62135 2.63839 2.69591 2.72017 Alpha virt. eigenvalues -- 2.72878 2.75372 2.76314 2.77373 2.80450 Alpha virt. eigenvalues -- 2.81260 2.83925 2.88995 2.89192 2.91822 Alpha virt. eigenvalues -- 2.95900 2.98217 3.06872 3.09745 3.10842 Alpha virt. eigenvalues -- 3.23882 3.25171 3.26128 3.27564 3.28234 Alpha virt. eigenvalues -- 3.33136 3.35191 3.37729 3.41073 3.47760 Alpha virt. eigenvalues -- 3.53478 3.68068 3.77213 4.08010 4.22002 Alpha virt. eigenvalues -- 4.26320 4.37024 4.41052 4.54296 4.54482 Alpha virt. eigenvalues -- 4.60764 4.68643 4.86216 5.12580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882119 0.550076 -0.048922 -0.029157 -0.026359 0.505174 2 C 0.550076 4.882000 0.505227 -0.026364 -0.029154 -0.048919 3 C -0.048922 0.505227 5.001670 0.373595 -0.037051 -0.025237 4 C -0.029157 -0.026364 0.373595 4.950705 0.343827 -0.037041 5 C -0.026359 -0.029154 -0.037051 0.343827 4.950685 0.373581 6 C 0.505174 -0.048919 -0.025237 -0.037041 0.373581 5.001684 7 H 0.378598 -0.048999 0.006127 -0.000126 0.005258 -0.051760 8 H -0.049004 0.378597 -0.051759 0.005259 -0.000126 0.006128 9 H 0.007216 -0.040294 0.373932 -0.048579 0.005473 0.000176 10 H 0.002144 -0.006211 -0.038575 0.381684 -0.032723 0.002095 11 H -0.006218 0.002148 0.002091 -0.032721 0.381683 -0.038581 12 H -0.040293 0.007216 0.000176 0.005473 -0.048576 0.373932 13 H 0.004068 0.000966 0.001874 -0.030753 0.361424 -0.033829 14 H 0.000967 0.004067 -0.033844 0.361412 -0.030752 0.001871 15 C -0.000137 -0.000137 0.000248 -0.000274 -0.000272 0.000248 16 C -0.032298 -0.034556 0.159639 -0.009606 -0.018420 -0.013140 17 C -0.034592 -0.032282 -0.013139 -0.018411 -0.009620 0.159683 18 H 0.000013 0.000013 -0.000126 0.000086 0.000086 -0.000126 19 H 0.002434 -0.006507 -0.030496 0.001259 0.000304 0.001752 20 H -0.006508 0.002430 0.001753 0.000303 0.001262 -0.030507 21 H -0.000071 -0.000071 0.000878 0.000436 0.000433 0.000879 22 O 0.001013 0.001011 -0.000630 0.001207 -0.007992 -0.020249 23 O 0.001011 0.001012 -0.020236 -0.008013 0.001209 -0.000631 7 8 9 10 11 12 1 C 0.378598 -0.049004 0.007216 0.002144 -0.006218 -0.040293 2 C -0.048999 0.378597 -0.040294 -0.006211 0.002148 0.007216 3 C 0.006127 -0.051759 0.373932 -0.038575 0.002091 0.000176 4 C -0.000126 0.005259 -0.048579 0.381684 -0.032721 0.005473 5 C 0.005258 -0.000126 0.005473 -0.032723 0.381683 -0.048576 6 C -0.051760 0.006128 0.000176 0.002095 -0.038581 0.373932 7 H 0.653960 -0.007979 -0.000143 0.000007 -0.000034 -0.008028 8 H -0.007979 0.653965 -0.008028 -0.000034 0.000006 -0.000143 9 H -0.000143 -0.008028 0.641900 -0.001071 -0.000133 -0.000004 10 H 0.000007 -0.000034 -0.001071 0.638828 -0.014870 -0.000133 11 H -0.000034 0.000006 -0.000133 -0.014870 0.638818 -0.001068 12 H -0.008028 -0.000143 -0.000004 -0.000133 -0.001068 0.641894 13 H -0.000201 0.000017 -0.000180 0.004868 -0.040858 -0.001379 14 H 0.000017 -0.000201 -0.001375 -0.040863 0.004870 -0.000180 15 C 0.000000 0.000000 -0.000080 -0.000031 -0.000031 -0.000081 16 C 0.000032 0.001014 -0.014138 0.002564 0.000420 0.001971 17 C 0.001015 0.000032 0.001968 0.000420 0.002564 -0.014150 18 H 0.000000 0.000000 0.000001 -0.000002 -0.000002 0.000001 19 H 0.000003 0.000638 -0.002128 -0.000107 0.000007 -0.000049 20 H 0.000639 0.000003 -0.000049 0.000007 -0.000107 -0.002132 21 H 0.000000 0.000000 0.000016 0.000048 0.000048 0.000016 22 O -0.000033 0.000002 -0.000025 -0.000033 0.000090 0.001414 23 O 0.000002 -0.000033 0.001413 0.000090 -0.000033 -0.000025 13 14 15 16 17 18 1 C 0.004068 0.000967 -0.000137 -0.032298 -0.034592 0.000013 2 C 0.000966 0.004067 -0.000137 -0.034556 -0.032282 0.000013 3 C 0.001874 -0.033844 0.000248 0.159639 -0.013139 -0.000126 4 C -0.030753 0.361412 -0.000274 -0.009606 -0.018411 0.000086 5 C 0.361424 -0.030752 -0.000272 -0.018420 -0.009620 0.000086 6 C -0.033829 0.001871 0.000248 -0.013140 0.159683 -0.000126 7 H -0.000201 0.000017 0.000000 0.000032 0.001015 0.000000 8 H 0.000017 -0.000201 0.000000 0.001014 0.000032 0.000000 9 H -0.000180 -0.001375 -0.000080 -0.014138 0.001968 0.000001 10 H 0.004868 -0.040863 -0.000031 0.002564 0.000420 -0.000002 11 H -0.040858 0.004870 -0.000031 0.000420 0.002564 -0.000002 12 H -0.001379 -0.000180 -0.000081 0.001971 -0.014150 0.000001 13 H 0.645204 -0.015446 -0.001316 0.001349 -0.012569 0.000307 14 H -0.015446 0.645220 -0.001319 -0.012593 0.001349 0.000308 15 C -0.001316 -0.001319 4.559978 -0.050596 -0.050601 0.375523 16 C 0.001349 -0.012593 -0.050596 4.897960 0.451470 0.002910 17 C -0.012569 0.001349 -0.050601 0.451470 4.897968 0.002910 18 H 0.000307 0.000308 0.375523 0.002910 0.002910 0.642116 19 H -0.000068 0.000720 0.005391 0.394473 -0.039756 0.000103 20 H 0.000719 -0.000068 0.005391 -0.039757 0.394475 0.000104 21 H -0.002277 -0.002282 0.368479 0.005075 0.005076 -0.063812 22 O 0.016050 -0.000036 0.245798 -0.033158 0.205957 -0.037327 23 O -0.000036 0.016073 0.245789 0.205973 -0.033162 -0.037326 19 20 21 22 23 1 C 0.002434 -0.006508 -0.000071 0.001013 0.001011 2 C -0.006507 0.002430 -0.000071 0.001011 0.001012 3 C -0.030496 0.001753 0.000878 -0.000630 -0.020236 4 C 0.001259 0.000303 0.000436 0.001207 -0.008013 5 C 0.000304 0.001262 0.000433 -0.007992 0.001209 6 C 0.001752 -0.030507 0.000879 -0.020249 -0.000631 7 H 0.000003 0.000639 0.000000 -0.000033 0.000002 8 H 0.000638 0.000003 0.000000 0.000002 -0.000033 9 H -0.002128 -0.000049 0.000016 -0.000025 0.001413 10 H -0.000107 0.000007 0.000048 -0.000033 0.000090 11 H 0.000007 -0.000107 0.000048 0.000090 -0.000033 12 H -0.000049 -0.002132 0.000016 0.001414 -0.000025 13 H -0.000068 0.000719 -0.002277 0.016050 -0.000036 14 H 0.000720 -0.000068 -0.002282 -0.000036 0.016073 15 C 0.005391 0.005391 0.368479 0.245798 0.245789 16 C 0.394473 -0.039757 0.005075 -0.033158 0.205973 17 C -0.039756 0.394475 0.005076 0.205957 -0.033162 18 H 0.000103 0.000104 -0.063812 -0.037327 -0.037326 19 H 0.581361 -0.001061 -0.000373 0.002429 -0.036933 20 H -0.001061 0.581392 -0.000373 -0.036939 0.002429 21 H -0.000373 -0.000373 0.674663 -0.047592 -0.047588 22 O 0.002429 -0.036939 -0.047592 8.256500 -0.039997 23 O -0.036933 0.002429 -0.047588 -0.039997 8.256460 Mulliken charges: 1 1 C -0.061274 2 C -0.061267 3 C -0.127194 4 C -0.184201 5 C -0.184179 6 C -0.127184 7 H 0.071647 8 H 0.071648 9 H 0.084133 10 H 0.101898 11 H 0.101911 12 H 0.084147 13 H 0.102067 14 H 0.102084 15 C 0.298030 16 C 0.133412 17 C 0.133396 18 H 0.114242 19 H 0.126603 20 H 0.126595 21 H 0.108393 22 O -0.507460 23 O -0.507448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010373 2 C 0.010381 3 C -0.043061 4 C 0.019781 5 C 0.019800 6 C -0.043037 15 C 0.520664 16 C 0.260015 17 C 0.259991 22 O -0.507460 23 O -0.507448 APT charges: 1 1 C -0.464133 2 C -0.464107 3 C -0.569585 4 C -0.794266 5 C -0.794342 6 C -0.569538 7 H 0.561779 8 H 0.561800 9 H 0.432066 10 H 0.522787 11 H 0.522768 12 H 0.432007 13 H 0.296753 14 H 0.296653 15 C -0.471619 16 C -0.327739 17 C -0.327763 18 H 0.608880 19 H 0.486134 20 H 0.486182 21 H 0.283939 22 O -0.354336 23 O -0.354319 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.097646 2 C 0.097693 3 C -0.137519 4 C 0.025175 5 C 0.025179 6 C -0.137531 15 C 0.421200 16 C 0.158395 17 C 0.158419 22 O -0.354336 23 O -0.354319 Electronic spatial extent (au): = 1390.9037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3153 Y= 0.0000 Z= -0.1884 Tot= 0.3673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8458 YY= -66.1937 ZZ= -61.7554 XY= -0.0001 XZ= 2.5562 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2475 YY= -1.5954 ZZ= 2.8429 XY= -0.0001 XZ= 2.5562 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.9590 YYY= 0.0028 ZZZ= -2.8198 XYY= -5.2235 XXY= -0.0027 XXZ= 1.5627 XZZ= 3.9998 YZZ= -0.0007 YYZ= -5.0495 XYZ= -0.0022 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5986 YYYY= -455.3356 ZZZZ= -407.6903 XXXY= -0.0054 XXXZ= 19.1406 YYYX= 0.0030 YYYZ= -0.0020 ZZZX= -0.4886 ZZZY= 0.0040 XXYY= -253.8515 XXZZ= -216.7772 YYZZ= -138.1503 XXYZ= -0.0041 YYXZ= 3.4667 ZZXY= 0.0029 N-N= 6.604887311030D+02 E-N=-2.486070135061D+03 KE= 4.958257334870D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 196.443 -0.003 177.342 1.117 0.004 130.400 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 -0.018912158 -0.018637908 0.000130288 2 6 -0.018901893 0.018643313 0.000141036 3 6 0.019599909 0.000614843 -0.006873972 4 6 0.000940993 -0.009007266 0.012801419 5 6 0.000928588 0.008998999 0.012808032 6 6 0.019611469 -0.000611117 -0.006884722 7 1 0.000639430 0.000548348 -0.001838033 8 1 0.000640267 -0.000548150 -0.001837488 9 1 -0.004566486 0.000176593 0.000221779 10 1 0.004966585 0.001842161 -0.004976947 11 1 0.004974139 -0.001839450 -0.004978131 12 1 -0.004574561 -0.000174032 0.000226515 13 1 -0.008788340 -0.000369271 -0.003233915 14 1 -0.008796488 0.000372381 -0.003226217 15 6 -0.020612114 0.000005558 -0.021304500 16 6 0.001749947 -0.021447858 0.021758953 17 6 0.001739712 0.021433692 0.021774214 18 1 0.000889520 -0.000001870 0.008265964 19 1 0.003231399 0.005665874 -0.009298146 20 1 0.003220008 -0.005662078 -0.009296595 21 1 0.007349220 -0.000002441 -0.001527910 22 8 0.007338252 -0.017408147 -0.001427505 23 8 0.007332602 0.017407825 -0.001424120 ------------------------------------------------------------------- Cartesian Forces: Max 0.021774214 RMS 0.010036441 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015150576 RMS 0.003629988 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 --- -0.04334 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00742 0.01349 0.01372 0.01481 0.01577 Eigenvalues --- 0.01849 0.01955 0.02288 0.02339 0.02501 Eigenvalues --- 0.02866 0.03066 0.03284 0.03285 0.03657 Eigenvalues --- 0.04098 0.04253 0.04690 0.04953 0.05230 Eigenvalues --- 0.05241 0.05361 0.05720 0.06133 0.06362 Eigenvalues --- 0.08172 0.08387 0.08749 0.09428 0.11134 Eigenvalues --- 0.11667 0.12073 0.12669 0.15414 0.16193 Eigenvalues --- 0.16878 0.18771 0.22951 0.23777 0.25410 Eigenvalues --- 0.25939 0.27437 0.28219 0.29699 0.30200 Eigenvalues --- 0.30833 0.31891 0.33114 0.33752 0.34977 Eigenvalues --- 0.34996 0.35868 0.35957 0.38581 0.38714 Eigenvalues --- 0.40530 0.40838 0.43173 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 R23 1 0.55282 0.55271 -0.18553 0.18551 -0.13843 D98 D95 D85 D87 D8 1 -0.13785 0.13784 0.11666 -0.11665 0.11487 RFO step: Lambda0=4.220534607D-03 Lambda=-1.42615726D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.03214025 RMS(Int)= 0.00051882 Iteration 2 RMS(Cart)= 0.00053889 RMS(Int)= 0.00021893 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65758 -0.01391 0.00000 -0.00268 -0.00321 2.65437 R2 2.62796 0.01515 0.00000 -0.00328 -0.00353 2.62443 R3 2.05101 0.00115 0.00000 0.00262 0.00262 2.05362 R4 2.62795 0.01515 0.00000 -0.00328 -0.00353 2.62442 R5 2.05101 0.00115 0.00000 0.00261 0.00261 2.05363 R6 2.84862 0.00288 0.00000 0.00807 0.00819 2.85681 R7 2.05901 -0.00086 0.00000 -0.00173 -0.00173 2.05727 R8 4.05283 0.00089 0.00000 0.17390 0.17407 4.22689 R9 2.91201 0.00323 0.00000 0.02043 0.02035 2.93236 R10 2.09783 -0.00724 0.00000 -0.01595 -0.01595 2.08188 R11 2.09495 -0.00778 0.00000 -0.01728 -0.01713 2.07782 R12 2.84864 0.00288 0.00000 0.00807 0.00819 2.85684 R13 2.09785 -0.00724 0.00000 -0.01597 -0.01597 2.08188 R14 2.09493 -0.00778 0.00000 -0.01727 -0.01711 2.07782 R15 2.05900 -0.00086 0.00000 -0.00173 -0.00173 2.05727 R16 4.05231 0.00089 0.00000 0.17385 0.17402 4.22633 R17 4.29228 0.00201 0.00000 0.05693 0.05699 4.34927 R18 4.29175 0.00201 0.00000 0.05696 0.05703 4.34878 R19 2.07528 -0.00177 0.00000 0.00064 0.00064 2.07592 R20 2.07409 -0.00215 0.00000 -0.00072 -0.00099 2.07311 R21 2.74457 -0.01297 0.00000 -0.03726 -0.03730 2.70726 R22 2.74460 -0.01297 0.00000 -0.03726 -0.03731 2.70729 R23 2.64722 0.00396 0.00000 -0.01713 -0.01657 2.63064 R24 2.02847 0.00199 0.00000 0.00329 0.00329 2.03176 R25 2.66901 -0.00840 0.00000 -0.02626 -0.02645 2.64255 R26 2.02848 0.00199 0.00000 0.00329 0.00329 2.03177 R27 2.66902 -0.00839 0.00000 -0.02624 -0.02644 2.64258 A1 2.05848 -0.00018 0.00000 0.00589 0.00565 2.06413 A2 2.09699 -0.00006 0.00000 -0.00191 -0.00206 2.09493 A3 2.11455 -0.00011 0.00000 -0.00872 -0.00880 2.10575 A4 2.05852 -0.00018 0.00000 0.00590 0.00566 2.06418 A5 2.09697 -0.00006 0.00000 -0.00191 -0.00206 2.09491 A6 2.11453 -0.00012 0.00000 -0.00873 -0.00881 2.10573 A7 2.09770 -0.00056 0.00000 0.00017 0.00068 2.09839 A8 2.10635 -0.00134 0.00000 -0.01287 -0.01331 2.09305 A9 1.66897 0.00669 0.00000 0.03219 0.03195 1.70092 A10 2.00367 0.00028 0.00000 0.01048 0.01043 2.01411 A11 1.69696 -0.00308 0.00000 -0.03406 -0.03413 1.66283 A12 1.71100 0.00004 0.00000 0.00547 0.00600 1.71700 A13 1.96886 -0.00114 0.00000 -0.00097 -0.00134 1.96752 A14 1.88379 0.00027 0.00000 -0.00568 -0.00571 1.87808 A15 1.91817 -0.00006 0.00000 0.00346 0.00384 1.92201 A16 1.91229 0.00043 0.00000 -0.00306 -0.00278 1.90951 A17 1.93016 0.00092 0.00000 0.00747 0.00729 1.93745 A18 1.84593 -0.00038 0.00000 -0.00165 -0.00177 1.84416 A19 1.96887 -0.00114 0.00000 -0.00096 -0.00133 1.96754 A20 1.91227 0.00043 0.00000 -0.00306 -0.00278 1.90949 A21 1.93014 0.00091 0.00000 0.00747 0.00729 1.93743 A22 1.88370 0.00027 0.00000 -0.00567 -0.00571 1.87799 A23 1.91826 -0.00006 0.00000 0.00344 0.00382 1.92208 A24 1.84595 -0.00038 0.00000 -0.00165 -0.00177 1.84418 A25 2.09760 -0.00056 0.00000 0.00017 0.00069 2.09829 A26 2.10638 -0.00134 0.00000 -0.01287 -0.01331 2.09307 A27 1.66905 0.00669 0.00000 0.03219 0.03196 1.70101 A28 2.00369 0.00028 0.00000 0.01047 0.01043 2.01411 A29 1.69723 -0.00308 0.00000 -0.03408 -0.03415 1.66309 A30 1.71081 0.00005 0.00000 0.00550 0.00603 1.71684 A31 2.14645 -0.00057 0.00000 0.00472 0.00484 2.15129 A32 2.14675 -0.00057 0.00000 0.00469 0.00482 2.15156 A33 2.02284 -0.00533 0.00000 -0.05783 -0.05763 1.96520 A34 1.88856 0.00122 0.00000 0.01826 0.01789 1.90645 A35 1.88854 0.00122 0.00000 0.01826 0.01789 1.90643 A36 1.89786 -0.00032 0.00000 0.00802 0.00778 1.90564 A37 1.89788 -0.00031 0.00000 0.00801 0.00777 1.90565 A38 1.86179 0.00434 0.00000 0.01031 0.01037 1.87216 A39 1.88088 -0.00066 0.00000 -0.00875 -0.00870 1.87218 A40 1.53272 0.00297 0.00000 0.00526 0.00455 1.53727 A41 1.79130 0.00529 0.00000 0.01981 0.01965 1.81095 A42 2.30123 -0.00516 0.00000 -0.03943 -0.03922 2.26201 A43 1.90599 -0.00240 0.00000 -0.00167 -0.00183 1.90416 A44 1.94098 0.00405 0.00000 0.03589 0.03579 1.97677 A45 1.88090 -0.00065 0.00000 -0.00871 -0.00866 1.87224 A46 1.53303 0.00296 0.00000 0.00519 0.00449 1.53751 A47 1.79126 0.00529 0.00000 0.01982 0.01967 1.81093 A48 2.30114 -0.00516 0.00000 -0.03943 -0.03921 2.26192 A49 1.90598 -0.00241 0.00000 -0.00169 -0.00185 1.90414 A50 1.94090 0.00405 0.00000 0.03590 0.03581 1.97671 A51 1.07243 -0.00019 0.00000 -0.00558 -0.00578 1.06666 A52 1.81229 -0.00012 0.00000 -0.00159 -0.00160 1.81069 A53 1.81202 -0.00012 0.00000 -0.00156 -0.00157 1.81045 A54 1.87452 0.00019 0.00000 -0.00418 -0.00417 1.87035 A55 1.87452 0.00019 0.00000 -0.00418 -0.00417 1.87034 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.97002 0.00231 0.00000 0.03150 0.03179 -2.93823 D3 2.96998 -0.00231 0.00000 -0.03150 -0.03178 2.93820 D4 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D5 -0.61609 -0.00368 0.00000 0.00862 0.00844 -0.60765 D6 2.95428 0.00063 0.00000 0.01211 0.01180 2.96608 D7 1.16007 -0.00333 0.00000 -0.01169 -0.01201 1.14806 D8 2.69893 -0.00135 0.00000 0.03974 0.03973 2.73865 D9 -0.01389 0.00296 0.00000 0.04323 0.04308 0.02919 D10 -1.80810 -0.00100 0.00000 0.01942 0.01928 -1.78883 D11 0.61591 0.00368 0.00000 -0.00862 -0.00844 0.60747 D12 -2.95427 -0.00063 0.00000 -0.01209 -0.01177 -2.96604 D13 -1.15989 0.00332 0.00000 0.01168 0.01200 -1.14789 D14 -2.69907 0.00135 0.00000 -0.03973 -0.03972 -2.73879 D15 0.01393 -0.00296 0.00000 -0.04319 -0.04305 -0.02912 D16 1.80831 0.00099 0.00000 -0.01943 -0.01928 1.78903 D17 -0.58652 -0.00320 0.00000 0.01044 0.01026 -0.57626 D18 1.52872 -0.00319 0.00000 0.00208 0.00204 1.53076 D19 -2.74928 -0.00352 0.00000 -0.00118 -0.00119 -2.75047 D20 2.95975 0.00124 0.00000 0.01903 0.01889 2.97863 D21 -1.20820 0.00124 0.00000 0.01067 0.01068 -1.19753 D22 0.79699 0.00091 0.00000 0.00741 0.00744 0.80443 D23 1.17350 0.00267 0.00000 0.02751 0.02708 1.20058 D24 -2.99445 0.00267 0.00000 0.01915 0.01887 -2.97558 D25 -0.98926 0.00235 0.00000 0.01589 0.01563 -0.97362 D26 1.01681 -0.00253 0.00000 -0.01780 -0.01756 0.99925 D27 -1.31397 0.00201 0.00000 0.02485 0.02491 -1.28906 D28 3.02747 -0.00306 0.00000 -0.01406 -0.01413 3.01334 D29 -1.10299 -0.00275 0.00000 -0.01812 -0.01773 -1.12072 D30 2.84942 0.00178 0.00000 0.02453 0.02474 2.87416 D31 0.90767 -0.00328 0.00000 -0.01439 -0.01430 0.89337 D32 -3.13489 -0.00237 0.00000 -0.02259 -0.02226 3.12603 D33 0.81752 0.00217 0.00000 0.02007 0.02021 0.83773 D34 -1.12422 -0.00290 0.00000 -0.01885 -0.01884 -1.14306 D35 -0.00036 0.00000 0.00000 0.00001 0.00001 -0.00035 D36 2.09848 -0.00010 0.00000 -0.00993 -0.00998 2.08850 D37 -2.15661 0.00023 0.00000 -0.00941 -0.00956 -2.16617 D38 -2.09932 0.00011 0.00000 0.00998 0.01003 -2.08930 D39 -0.00048 0.00000 0.00000 0.00003 0.00003 -0.00045 D40 2.02762 0.00033 0.00000 0.00055 0.00045 2.02807 D41 2.15577 -0.00023 0.00000 0.00945 0.00960 2.16537 D42 -2.02857 -0.00033 0.00000 -0.00049 -0.00039 -2.02897 D43 -0.00048 0.00000 0.00000 0.00003 0.00003 -0.00045 D44 1.72203 -0.00030 0.00000 0.02620 0.02622 1.74826 D45 -0.46308 0.00056 0.00000 0.01968 0.01994 -0.44314 D46 -2.53200 -0.00021 0.00000 0.02036 0.02045 -2.51155 D47 0.58710 0.00320 0.00000 -0.01046 -0.01027 0.57682 D48 -2.95933 -0.00124 0.00000 -0.01908 -0.01894 -2.97827 D49 -1.17316 -0.00267 0.00000 -0.02753 -0.02710 -1.20026 D50 -1.52807 0.00319 0.00000 -0.00211 -0.00207 -1.53014 D51 1.20869 -0.00125 0.00000 -0.01073 -0.01074 1.19795 D52 2.99487 -0.00267 0.00000 -0.01918 -0.01890 2.97596 D53 2.74991 0.00352 0.00000 0.00115 0.00117 2.75108 D54 -0.79652 -0.00092 0.00000 -0.00746 -0.00750 -0.80402 D55 0.98966 -0.00235 0.00000 -0.01592 -0.01566 0.97399 D56 0.46371 -0.00056 0.00000 -0.01972 -0.01998 0.44373 D57 -1.72148 0.00030 0.00000 -0.02624 -0.02626 -1.74774 D58 2.53261 0.00021 0.00000 -0.02039 -0.02049 2.51213 D59 -1.01695 0.00253 0.00000 0.01781 0.01757 -0.99938 D60 1.31386 -0.00201 0.00000 -0.02486 -0.02492 1.28894 D61 -3.02760 0.00306 0.00000 0.01407 0.01413 -3.01346 D62 1.10281 0.00275 0.00000 0.01814 0.01774 1.12055 D63 -2.84957 -0.00178 0.00000 -0.02453 -0.02474 -2.87431 D64 -0.90784 0.00328 0.00000 0.01439 0.01431 -0.89353 D65 3.13475 0.00237 0.00000 0.02260 0.02227 -3.12617 D66 -0.81763 -0.00217 0.00000 -0.02007 -0.02021 -0.83784 D67 1.12410 0.00290 0.00000 0.01885 0.01884 1.14294 D68 -0.50850 0.00085 0.00000 0.02447 0.02460 -0.48390 D69 1.20889 0.00074 0.00000 0.02255 0.02265 1.23154 D70 0.50824 -0.00085 0.00000 -0.02445 -0.02458 0.48365 D71 -1.20960 -0.00074 0.00000 -0.02249 -0.02258 -1.23218 D72 2.58761 0.00012 0.00000 0.00313 0.00323 2.59084 D73 -2.58747 -0.00012 0.00000 -0.00316 -0.00326 -2.59073 D74 0.45644 0.00252 0.00000 0.01358 0.01373 0.47017 D75 1.56454 0.00228 0.00000 0.00729 0.00724 1.57178 D76 -1.56442 -0.00229 0.00000 -0.00732 -0.00727 -1.57169 D77 -0.45631 -0.00252 0.00000 -0.01361 -0.01376 -0.47008 D78 2.08569 0.00575 0.00000 0.05606 0.05639 2.14208 D79 -1.98676 -0.00029 0.00000 0.00147 0.00156 -1.98521 D80 0.05726 0.00150 0.00000 0.02047 0.02050 0.07776 D81 -2.08569 -0.00575 0.00000 -0.05605 -0.05637 -2.14206 D82 1.98676 0.00029 0.00000 -0.00145 -0.00154 1.98522 D83 -0.05724 -0.00149 0.00000 -0.02045 -0.02049 -0.07773 D84 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D85 -1.80666 -0.00083 0.00000 0.02264 0.02231 -1.78434 D86 1.93355 0.00467 0.00000 0.01789 0.01763 1.95119 D87 1.80637 0.00083 0.00000 -0.02260 -0.02227 1.78409 D88 -0.00035 0.00000 0.00000 0.00005 0.00005 -0.00030 D89 -2.54333 0.00551 0.00000 -0.00470 -0.00463 -2.54796 D90 -1.93346 -0.00467 0.00000 -0.01788 -0.01762 -1.95109 D91 2.54300 -0.00550 0.00000 0.00477 0.00470 2.54770 D92 0.00003 0.00000 0.00000 0.00002 0.00002 0.00005 D93 -1.95623 -0.00003 0.00000 0.01367 0.01365 -1.94258 D94 0.03616 0.00081 0.00000 0.01264 0.01255 0.04871 D95 2.71100 -0.00638 0.00000 -0.00869 -0.00895 2.70205 D96 1.95619 0.00004 0.00000 -0.01365 -0.01363 1.94256 D97 -0.03621 -0.00081 0.00000 -0.01267 -0.01258 -0.04879 D98 -2.71074 0.00638 0.00000 0.00865 0.00891 -2.70183 Item Value Threshold Converged? Maximum Force 0.015151 0.000450 NO RMS Force 0.003630 0.000300 NO Maximum Displacement 0.122295 0.001800 NO RMS Displacement 0.032141 0.001200 NO Predicted change in Energy=-5.076075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199672 -0.031525 0.025038 2 6 0 -1.199846 -1.436159 0.024790 3 6 0 -0.261768 -2.094152 0.809501 4 6 0 0.163658 -1.510309 2.137492 5 6 0 0.163604 0.041427 2.137861 6 6 0 -0.261401 0.625908 0.810001 7 1 0 -1.784420 0.512543 -0.711878 8 1 0 -1.784761 -1.979811 -0.712303 9 1 0 -0.126796 -3.169588 0.707487 10 1 0 -0.538947 -1.876573 2.902933 11 1 0 -0.539375 0.407265 2.903166 12 1 0 -0.126132 1.701348 0.708433 13 1 0 1.148554 0.435552 2.426847 14 1 0 1.148761 -1.904524 2.425849 15 6 0 3.257176 -0.734249 1.053664 16 6 0 1.562739 -1.429969 -0.300995 17 6 0 1.562755 -0.037893 -0.300700 18 1 0 4.318890 -0.734242 0.771657 19 1 0 1.291504 -2.115186 -1.083860 20 1 0 1.291749 0.647593 -1.083417 21 1 0 3.109755 -0.734446 2.140755 22 8 0 2.619824 0.419488 0.492342 23 8 0 2.619740 -1.887733 0.491889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404634 0.000000 3 C 2.397807 1.388783 0.000000 4 C 2.916836 2.515582 1.511760 0.000000 5 C 2.515525 2.916732 2.550722 1.551737 0.000000 6 C 1.388790 2.397781 2.720060 2.550751 1.511773 7 H 1.086731 2.163757 3.380521 4.000731 3.483928 8 H 2.163751 1.086733 2.156031 3.483977 4.000620 9 H 3.385888 2.149951 1.088663 2.209634 3.527169 10 H 3.481816 2.985709 2.122882 1.101683 2.181202 11 H 2.985323 3.481305 3.273772 2.181193 1.101685 12 H 2.149968 3.385879 3.799267 3.527170 2.209648 13 H 3.391314 3.845538 3.317260 2.200028 1.099533 14 H 3.845407 3.391225 2.153632 1.099537 2.200045 15 C 4.627676 4.627776 3.780466 3.368502 3.368582 16 C 3.113335 2.781735 2.236776 2.812489 3.173421 17 C 2.781572 3.113367 2.964731 3.173367 2.812559 18 H 5.613001 5.613105 4.778412 4.442267 4.442362 19 H 3.431800 2.810162 2.449063 3.466268 4.037650 20 H 2.810169 3.431937 3.676101 4.037745 3.466522 21 H 4.851960 4.852048 3.871460 3.046549 3.046604 22 O 3.874317 4.272226 3.836997 3.530351 2.980549 23 O 4.272161 3.874447 2.906299 2.980401 3.530366 6 7 8 9 10 6 C 0.000000 7 H 2.156051 0.000000 8 H 3.380504 2.492354 0.000000 9 H 3.799265 4.280234 2.486005 0.000000 10 H 3.274112 4.508429 3.825263 2.581034 0.000000 11 H 2.122832 3.824887 4.507852 4.217239 2.283838 12 H 1.088662 2.486053 4.280242 4.870935 4.217554 13 H 2.153693 4.296493 4.928749 4.192821 2.901765 14 H 3.317017 4.928599 4.296419 2.486000 1.754067 15 C 3.780183 5.485374 5.485544 4.183537 4.374386 16 C 2.964528 3.891742 3.417200 2.626373 3.857680 17 C 2.236477 3.416962 3.891827 3.698450 4.249842 18 H 4.778132 6.403573 6.403759 5.069433 5.426402 19 H 3.675842 4.062590 3.101578 2.516398 4.393405 20 H 2.449036 3.101467 4.062744 4.448649 5.061013 21 H 3.871196 5.800470 5.800617 4.296444 3.898513 22 O 2.906024 4.566856 5.158311 4.524563 4.589192 23 O 3.836737 5.158198 4.567076 3.038600 3.973734 11 12 13 14 15 11 H 0.000000 12 H 2.581138 0.000000 13 H 1.754076 2.485962 0.000000 14 H 2.902069 4.192515 2.340076 0.000000 15 C 4.374644 4.183072 2.774951 2.774500 0.000000 16 C 4.249818 3.698158 3.330591 2.798617 2.278211 17 C 3.857703 2.625956 2.799147 3.330130 2.278218 18 H 5.426703 5.068957 3.762859 3.762397 1.098528 19 H 5.060756 4.448363 4.341861 3.518921 3.215566 20 H 4.393588 2.516250 3.519576 4.341508 3.215510 21 H 3.898837 4.295999 2.301534 2.301273 1.097041 22 O 3.974010 3.038114 2.430473 3.362068 1.432622 23 O 4.589257 4.524180 3.362455 2.429869 1.432635 16 17 18 19 20 16 C 0.000000 17 C 1.392076 0.000000 18 H 3.038254 3.038278 0.000000 19 H 1.075160 2.236529 3.809858 0.000000 20 H 2.236489 1.075166 3.809771 2.762779 0.000000 21 H 2.973071 2.973062 1.826591 3.951028 3.951008 22 O 2.273170 1.398395 2.072664 3.267020 2.073362 23 O 1.398378 2.273174 2.072661 2.073386 3.266959 21 22 23 21 H 0.000000 22 O 2.070956 0.000000 23 O 2.070977 2.307220 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 -2.068621 0.702570 -0.707052 2 6 0 -2.068783 -0.702064 -0.707284 3 6 0 -1.141782 -1.360041 0.090495 4 6 0 -0.734999 -0.776179 1.424306 5 6 0 -0.735067 0.775557 1.424655 6 6 0 -1.141439 1.360018 0.090966 7 1 0 -2.642995 1.246625 -1.452091 8 1 0 -2.643314 -1.245729 -1.452489 9 1 0 -1.005388 -2.435477 -0.009605 10 1 0 -1.448253 -1.142438 2.179837 11 1 0 -1.448698 1.141400 2.180036 12 1 0 -1.004768 2.435458 -0.008711 13 1 0 0.245736 1.169692 1.727401 14 1 0 0.245971 -1.170384 1.726435 15 6 0 2.373389 -0.000113 0.383898 16 6 0 0.698093 -0.695861 -0.994349 17 6 0 0.698096 0.696215 -0.994071 18 1 0 3.438948 -0.000103 0.116787 19 1 0 0.437853 -1.381089 -1.780927 20 1 0 0.438075 1.381690 -1.780515 21 1 0 2.210759 -0.000298 1.468817 22 8 0 1.743954 1.153612 -0.186309 23 8 0 1.743890 -1.153608 -0.186735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9071307 1.0594058 0.9900832 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3697862774 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 8.59D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\zz transition states\exercise 2\cyclohexadiene_13dioxole_exo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000006 0.006059 -0.000003 Ang= 0.69 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.504732204 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008184661 -0.005891009 0.001100256 2 6 -0.008181698 0.005892718 0.001103450 3 6 0.008424031 0.000413435 -0.003586427 4 6 -0.000182899 -0.002794037 0.004855946 5 6 -0.000187285 0.002790687 0.004859004 6 6 0.008429545 -0.000411920 -0.003592314 7 1 0.000666090 0.000149055 -0.000992178 8 1 0.000666336 -0.000149083 -0.000991894 9 1 -0.002395614 -0.000084789 0.000487581 10 1 0.001562581 0.000607018 -0.001513658 11 1 0.001566208 -0.000605583 -0.001513095 12 1 -0.002400390 0.000086045 0.000490396 13 1 -0.003347232 0.000516646 -0.001853301 14 1 -0.003351383 -0.000514939 -0.001848350 15 6 -0.007001924 0.000002886 -0.007645720 16 6 -0.000589826 -0.009506855 0.008755322 17 6 -0.000591145 0.009500939 0.008763448 18 1 0.000489762 -0.000000622 0.003696593 19 1 0.001432831 0.002888378 -0.004094133 20 1 0.001426414 -0.002886648 -0.004092890 21 1 0.003872997 -0.000002156 0.000276688 22 8 0.003939714 -0.005641455 -0.001333282 23 8 0.003937548 0.005641289 -0.001331439 ------------------------------------------------------------------- Cartesian Forces: Max 0.009506855 RMS 0.004020705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005595363 RMS 0.001382074 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 --- -0.04196 0.00050 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01361 0.01372 0.01481 0.01571 Eigenvalues --- 0.01812 0.01955 0.02287 0.02332 0.02500 Eigenvalues --- 0.02862 0.03065 0.03284 0.03284 0.03657 Eigenvalues --- 0.04077 0.04251 0.04689 0.04964 0.05228 Eigenvalues --- 0.05242 0.05359 0.05574 0.06133 0.06361 Eigenvalues --- 0.08169 0.08344 0.08767 0.09376 0.11128 Eigenvalues --- 0.11661 0.12065 0.12665 0.15412 0.16198 Eigenvalues --- 0.16875 0.18783 0.22947 0.23774 0.25405 Eigenvalues --- 0.25930 0.27434 0.28215 0.29686 0.30200 Eigenvalues --- 0.30816 0.31890 0.33144 0.33766 0.34977 Eigenvalues --- 0.34997 0.35868 0.35957 0.38581 0.38713 Eigenvalues --- 0.40526 0.40837 0.43118 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D98 1 0.55633 0.55622 -0.18167 0.18165 -0.14240 D95 R23 D85 D87 D8 1 0.14240 -0.13465 0.11337 -0.11336 0.11041 RFO step: Lambda0=6.976656589D-04 Lambda=-3.61540983D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02707668 RMS(Int)= 0.00035388 Iteration 2 RMS(Cart)= 0.00034739 RMS(Int)= 0.00016634 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65437 -0.00452 0.00000 0.00327 0.00301 2.65738 R2 2.62443 0.00560 0.00000 -0.00441 -0.00453 2.61990 R3 2.05362 0.00039 0.00000 0.00139 0.00139 2.05502 R4 2.62442 0.00559 0.00000 -0.00440 -0.00453 2.61989 R5 2.05363 0.00039 0.00000 0.00139 0.00139 2.05502 R6 2.85681 0.00117 0.00000 0.00488 0.00492 2.86173 R7 2.05727 -0.00026 0.00000 -0.00060 -0.00060 2.05668 R8 4.22689 0.00089 0.00000 0.12389 0.12402 4.35091 R9 2.93236 0.00126 0.00000 0.01149 0.01142 2.94378 R10 2.08188 -0.00225 0.00000 -0.00711 -0.00711 2.07477 R11 2.07782 -0.00233 0.00000 -0.00870 -0.00871 2.06912 R12 2.85684 0.00117 0.00000 0.00488 0.00491 2.86175 R13 2.08188 -0.00225 0.00000 -0.00711 -0.00711 2.07477 R14 2.07782 -0.00233 0.00000 -0.00870 -0.00870 2.06911 R15 2.05727 -0.00026 0.00000 -0.00060 -0.00060 2.05668 R16 4.22633 0.00088 0.00000 0.12397 0.12411 4.35044 R17 4.34927 0.00150 0.00000 0.07073 0.07073 4.42000 R18 4.34878 0.00151 0.00000 0.07086 0.07086 4.41963 R19 2.07592 -0.00048 0.00000 0.00040 0.00040 2.07632 R20 2.07311 -0.00053 0.00000 0.00221 0.00207 2.07518 R21 2.70726 -0.00386 0.00000 -0.01441 -0.01452 2.69275 R22 2.70729 -0.00386 0.00000 -0.01442 -0.01452 2.69276 R23 2.63064 0.00233 0.00000 -0.00761 -0.00720 2.62344 R24 2.03176 0.00078 0.00000 0.00259 0.00259 2.03435 R25 2.64255 -0.00209 0.00000 -0.01132 -0.01131 2.63124 R26 2.03177 0.00078 0.00000 0.00258 0.00258 2.03435 R27 2.64258 -0.00209 0.00000 -0.01133 -0.01132 2.63126 A1 2.06413 -0.00013 0.00000 0.00330 0.00318 2.06732 A2 2.09493 0.00001 0.00000 -0.00321 -0.00348 2.09145 A3 2.10575 -0.00009 0.00000 -0.00655 -0.00677 2.09899 A4 2.06418 -0.00013 0.00000 0.00329 0.00318 2.06735 A5 2.09491 0.00001 0.00000 -0.00321 -0.00347 2.09144 A6 2.10573 -0.00009 0.00000 -0.00655 -0.00676 2.09897 A7 2.09839 -0.00032 0.00000 0.00062 0.00086 2.09925 A8 2.09305 -0.00068 0.00000 -0.01191 -0.01235 2.08070 A9 1.70092 0.00289 0.00000 0.02304 0.02291 1.72384 A10 2.01411 0.00021 0.00000 0.00488 0.00498 2.01909 A11 1.66283 -0.00129 0.00000 -0.02500 -0.02496 1.63786 A12 1.71700 0.00019 0.00000 0.01670 0.01693 1.73392 A13 1.96752 -0.00038 0.00000 -0.00017 -0.00035 1.96718 A14 1.87808 0.00005 0.00000 -0.00055 -0.00058 1.87749 A15 1.92201 0.00002 0.00000 -0.00781 -0.00758 1.91443 A16 1.90951 0.00016 0.00000 -0.00215 -0.00199 1.90752 A17 1.93745 0.00029 0.00000 0.01059 0.01046 1.94791 A18 1.84416 -0.00013 0.00000 -0.00024 -0.00030 1.84386 A19 1.96754 -0.00038 0.00000 -0.00017 -0.00035 1.96719 A20 1.90949 0.00016 0.00000 -0.00214 -0.00198 1.90751 A21 1.93743 0.00029 0.00000 0.01060 0.01046 1.94790 A22 1.87799 0.00005 0.00000 -0.00052 -0.00056 1.87744 A23 1.92208 0.00002 0.00000 -0.00784 -0.00760 1.91448 A24 1.84418 -0.00013 0.00000 -0.00025 -0.00031 1.84387 A25 2.09829 -0.00032 0.00000 0.00065 0.00088 2.09917 A26 2.09307 -0.00068 0.00000 -0.01193 -0.01236 2.08070 A27 1.70101 0.00289 0.00000 0.02303 0.02291 1.72391 A28 2.01411 0.00021 0.00000 0.00487 0.00497 2.01908 A29 1.66309 -0.00129 0.00000 -0.02506 -0.02503 1.63806 A30 1.71684 0.00019 0.00000 0.01676 0.01699 1.73382 A31 2.15129 0.00004 0.00000 0.00474 0.00453 2.15583 A32 2.15156 0.00004 0.00000 0.00466 0.00446 2.15603 A33 1.96520 -0.00218 0.00000 -0.04354 -0.04351 1.92169 A34 1.90645 0.00050 0.00000 0.01033 0.01025 1.91670 A35 1.90643 0.00050 0.00000 0.01034 0.01026 1.91669 A36 1.90564 -0.00010 0.00000 0.01101 0.01106 1.91670 A37 1.90565 -0.00010 0.00000 0.01099 0.01105 1.91670 A38 1.87216 0.00157 0.00000 0.00299 0.00265 1.87481 A39 1.87218 -0.00034 0.00000 -0.00640 -0.00638 1.86580 A40 1.53727 0.00138 0.00000 0.00826 0.00775 1.54502 A41 1.81095 0.00227 0.00000 0.03087 0.03080 1.84175 A42 2.26201 -0.00235 0.00000 -0.03745 -0.03727 2.22474 A43 1.90416 -0.00093 0.00000 -0.00068 -0.00092 1.90324 A44 1.97677 0.00165 0.00000 0.02268 0.02220 1.99898 A45 1.87224 -0.00033 0.00000 -0.00639 -0.00638 1.86586 A46 1.53751 0.00138 0.00000 0.00814 0.00763 1.54514 A47 1.81093 0.00227 0.00000 0.03088 0.03081 1.84174 A48 2.26192 -0.00235 0.00000 -0.03742 -0.03724 2.22468 A49 1.90414 -0.00093 0.00000 -0.00068 -0.00091 1.90323 A50 1.97671 0.00165 0.00000 0.02271 0.02223 1.99894 A51 1.06666 -0.00022 0.00000 -0.00685 -0.00695 1.05971 A52 1.81069 -0.00016 0.00000 -0.00350 -0.00348 1.80720 A53 1.81045 -0.00016 0.00000 -0.00342 -0.00341 1.80704 A54 1.87035 0.00010 0.00000 -0.00281 -0.00296 1.86739 A55 1.87034 0.00010 0.00000 -0.00281 -0.00296 1.86738 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.93823 0.00116 0.00000 0.03611 0.03627 -2.90196 D3 2.93820 -0.00116 0.00000 -0.03611 -0.03627 2.90193 D4 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D5 -0.60765 -0.00161 0.00000 0.00670 0.00658 -0.60106 D6 2.96608 0.00042 0.00000 0.02243 0.02213 2.98821 D7 1.14806 -0.00142 0.00000 -0.00856 -0.00868 1.13938 D8 2.73865 -0.00045 0.00000 0.04263 0.04261 2.78127 D9 0.02919 0.00158 0.00000 0.05835 0.05816 0.08736 D10 -1.78883 -0.00027 0.00000 0.02737 0.02735 -1.76148 D11 0.60747 0.00161 0.00000 -0.00666 -0.00655 0.60093 D12 -2.96604 -0.00042 0.00000 -0.02241 -0.02211 -2.98815 D13 -1.14789 0.00142 0.00000 0.00852 0.00864 -1.13925 D14 -2.73879 0.00045 0.00000 -0.04259 -0.04258 -2.78136 D15 -0.02912 -0.00158 0.00000 -0.05833 -0.05814 -0.08726 D16 1.78903 0.00027 0.00000 -0.02740 -0.02739 1.76164 D17 -0.57626 -0.00145 0.00000 0.00738 0.00727 -0.56899 D18 1.53076 -0.00145 0.00000 0.00423 0.00418 1.53494 D19 -2.75047 -0.00157 0.00000 -0.00041 -0.00039 -2.75086 D20 2.97863 0.00070 0.00000 0.02639 0.02638 3.00502 D21 -1.19753 0.00070 0.00000 0.02323 0.02329 -1.17423 D22 0.80443 0.00058 0.00000 0.01860 0.01872 0.82315 D23 1.20058 0.00110 0.00000 0.01928 0.01907 1.21966 D24 -2.97558 0.00109 0.00000 0.01613 0.01599 -2.95959 D25 -0.97362 0.00097 0.00000 0.01149 0.01142 -0.96221 D26 0.99925 -0.00105 0.00000 -0.01181 -0.01168 0.98758 D27 -1.28906 0.00102 0.00000 0.02660 0.02664 -1.26241 D28 3.01334 -0.00119 0.00000 -0.00104 -0.00114 3.01221 D29 -1.12072 -0.00099 0.00000 -0.01154 -0.01131 -1.13202 D30 2.87416 0.00107 0.00000 0.02688 0.02701 2.90117 D31 0.89337 -0.00114 0.00000 -0.00077 -0.00076 0.89261 D32 3.12603 -0.00098 0.00000 -0.01423 -0.01390 3.11214 D33 0.83773 0.00109 0.00000 0.02418 0.02443 0.86215 D34 -1.14306 -0.00112 0.00000 -0.00347 -0.00335 -1.14641 D35 -0.00035 0.00000 0.00000 0.00008 0.00008 -0.00027 D36 2.08850 -0.00008 0.00000 -0.00215 -0.00220 2.08631 D37 -2.16617 0.00003 0.00000 0.00242 0.00234 -2.16383 D38 -2.08930 0.00008 0.00000 0.00235 0.00239 -2.08691 D39 -0.00045 0.00000 0.00000 0.00011 0.00011 -0.00033 D40 2.02807 0.00010 0.00000 0.00469 0.00465 2.03272 D41 2.16537 -0.00003 0.00000 -0.00222 -0.00214 2.16323 D42 -2.02897 -0.00010 0.00000 -0.00446 -0.00442 -2.03339 D43 -0.00045 0.00000 0.00000 0.00011 0.00011 -0.00033 D44 1.74826 0.00022 0.00000 0.02831 0.02834 1.77660 D45 -0.44314 0.00048 0.00000 0.02658 0.02681 -0.41634 D46 -2.51155 0.00021 0.00000 0.02371 0.02381 -2.48774 D47 0.57682 0.00144 0.00000 -0.00751 -0.00740 0.56942 D48 -2.97827 -0.00070 0.00000 -0.02651 -0.02650 -3.00477 D49 -1.20026 -0.00110 0.00000 -0.01937 -0.01916 -1.21942 D50 -1.53014 0.00145 0.00000 -0.00438 -0.00433 -1.53447 D51 1.19795 -0.00070 0.00000 -0.02337 -0.02343 1.17452 D52 2.97596 -0.00109 0.00000 -0.01624 -0.01610 2.95987 D53 2.75108 0.00157 0.00000 0.00026 0.00024 2.75132 D54 -0.80402 -0.00058 0.00000 -0.01873 -0.01886 -0.82287 D55 0.97399 -0.00097 0.00000 -0.01159 -0.01152 0.96247 D56 0.44373 -0.00048 0.00000 -0.02673 -0.02695 0.41678 D57 -1.74774 -0.00022 0.00000 -0.02843 -0.02847 -1.77620 D58 2.51213 -0.00021 0.00000 -0.02384 -0.02395 2.48817 D59 -0.99938 0.00105 0.00000 0.01185 0.01172 -0.98766 D60 1.28894 -0.00102 0.00000 -0.02658 -0.02662 1.26232 D61 -3.01346 0.00119 0.00000 0.00107 0.00116 -3.01230 D62 1.12055 0.00099 0.00000 0.01159 0.01136 1.13191 D63 -2.87431 -0.00107 0.00000 -0.02684 -0.02698 -2.90129 D64 -0.89353 0.00114 0.00000 0.00081 0.00080 -0.89273 D65 -3.12617 0.00098 0.00000 0.01427 0.01394 -3.11223 D66 -0.83784 -0.00109 0.00000 -0.02416 -0.02440 -0.86224 D67 1.14294 0.00112 0.00000 0.00350 0.00338 1.14632 D68 -0.48390 0.00063 0.00000 0.03272 0.03270 -0.45120 D69 1.23154 0.00049 0.00000 0.02945 0.02945 1.26099 D70 0.48365 -0.00063 0.00000 -0.03266 -0.03264 0.45101 D71 -1.23218 -0.00049 0.00000 -0.02927 -0.02926 -1.26145 D72 2.59084 0.00014 0.00000 0.00406 0.00410 2.59494 D73 -2.59073 -0.00014 0.00000 -0.00411 -0.00415 -2.59488 D74 0.47017 0.00102 0.00000 0.01210 0.01215 0.48232 D75 1.57178 0.00075 0.00000 0.00394 0.00390 1.57568 D76 -1.57169 -0.00075 0.00000 -0.00398 -0.00395 -1.57564 D77 -0.47008 -0.00102 0.00000 -0.01215 -0.01220 -0.48227 D78 2.14208 0.00275 0.00000 0.06240 0.06246 2.20454 D79 -1.98521 0.00030 0.00000 0.02217 0.02218 -1.96302 D80 0.07776 0.00100 0.00000 0.04284 0.04301 0.12077 D81 -2.14206 -0.00275 0.00000 -0.06240 -0.06246 -2.20452 D82 1.98522 -0.00030 0.00000 -0.02216 -0.02217 1.96305 D83 -0.07773 -0.00100 0.00000 -0.04284 -0.04301 -0.12074 D84 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D85 -1.78434 -0.00044 0.00000 0.01313 0.01309 -1.77125 D86 1.95119 0.00203 0.00000 0.03228 0.03210 1.98329 D87 1.78409 0.00044 0.00000 -0.01301 -0.01297 1.77112 D88 -0.00030 0.00000 0.00000 0.00014 0.00014 -0.00016 D89 -2.54796 0.00247 0.00000 0.01929 0.01915 -2.52881 D90 -1.95109 -0.00202 0.00000 -0.03230 -0.03212 -1.98321 D91 2.54770 -0.00247 0.00000 -0.01915 -0.01901 2.52869 D92 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D93 -1.94258 0.00022 0.00000 0.01921 0.01916 -1.92343 D94 0.04871 0.00056 0.00000 0.02673 0.02675 0.07546 D95 2.70205 -0.00280 0.00000 -0.01010 -0.01063 2.69143 D96 1.94256 -0.00022 0.00000 -0.01920 -0.01914 1.92342 D97 -0.04879 -0.00056 0.00000 -0.02672 -0.02675 -0.07554 D98 -2.70183 0.00280 0.00000 0.00999 0.01052 -2.69131 Item Value Threshold Converged? Maximum Force 0.005595 0.000450 NO RMS Force 0.001382 0.000300 NO Maximum Displacement 0.115983 0.001800 NO RMS Displacement 0.027035 0.001200 NO Predicted change in Energy=-1.616661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238157 -0.030740 0.044216 2 6 0 -1.238310 -1.436966 0.043960 3 6 0 -0.295270 -2.097687 0.816095 4 6 0 0.153334 -1.513320 2.139186 5 6 0 0.153316 0.044459 2.139545 6 6 0 -0.294949 0.629454 0.816608 7 1 0 -1.805258 0.510413 -0.709532 8 1 0 -1.805557 -1.977716 -0.709969 9 1 0 -0.188061 -3.176119 0.716140 10 1 0 -0.536188 -1.876252 2.912666 11 1 0 -0.536475 0.407010 2.912965 12 1 0 -0.187508 1.707904 0.717112 13 1 0 1.135475 0.447592 2.407342 14 1 0 1.135588 -1.916567 2.406468 15 6 0 3.287408 -0.734265 1.046393 16 6 0 1.603845 -1.428070 -0.300165 17 6 0 1.603865 -0.039803 -0.299860 18 1 0 4.361598 -0.734262 0.815424 19 1 0 1.326034 -2.082766 -1.108317 20 1 0 1.326190 0.615208 -1.107809 21 1 0 3.135145 -0.734482 2.133923 22 8 0 2.669805 0.414410 0.472314 23 8 0 2.669719 -1.882672 0.471848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406226 0.000000 3 C 2.399396 1.386387 0.000000 4 C 2.919451 2.516442 1.514365 0.000000 5 C 2.516398 2.919370 2.557644 1.557780 0.000000 6 C 1.386393 2.399376 2.727141 2.557665 1.514372 7 H 1.087467 2.163669 3.377838 4.005842 3.488605 8 H 2.163666 1.087468 2.150403 3.488639 4.005759 9 H 3.383429 2.139977 1.088347 2.215064 3.537618 10 H 3.482339 2.985871 2.121953 1.097922 2.182261 11 H 2.985583 3.481955 3.275446 2.182255 1.097921 12 H 2.139985 3.383419 3.808403 3.537620 2.215068 13 H 3.383385 3.843435 3.325289 2.209454 1.094928 14 H 3.843337 3.383320 2.146962 1.094929 2.209464 15 C 4.688287 4.688367 3.840252 3.409331 3.409388 16 C 3.185608 2.862926 2.302404 2.839310 3.197587 17 C 2.862789 3.185630 3.014459 3.197537 2.839347 18 H 5.696223 5.696308 4.852356 4.479817 4.479882 19 H 3.480549 2.884556 2.516389 3.499396 4.055733 20 H 2.884490 3.480610 3.700046 4.055761 3.499528 21 H 4.897745 4.897810 3.919535 3.081853 3.081897 22 O 3.956462 4.345623 3.901345 3.581512 3.041257 23 O 4.345574 3.956569 2.992641 3.041156 3.581527 6 7 8 9 10 6 C 0.000000 7 H 2.150419 0.000000 8 H 3.377825 2.488129 0.000000 9 H 3.808399 4.270642 2.467033 0.000000 10 H 3.275701 4.519627 3.839932 2.575960 0.000000 11 H 2.121916 3.839659 4.519196 4.217374 2.283263 12 H 1.088347 2.467065 4.270648 4.884023 4.217608 13 H 2.147003 4.285646 4.924370 4.212267 2.906899 14 H 3.325103 4.924252 4.285587 2.489121 1.747197 15 C 3.840028 5.528809 5.528948 4.260352 4.405337 16 C 3.014300 3.943003 3.477653 2.701754 3.886244 17 C 2.302152 3.477454 3.943077 3.752297 4.274658 18 H 4.852129 6.473393 6.473547 5.164486 5.448934 19 H 3.699873 4.085168 3.158573 2.610852 4.436083 20 H 2.516282 3.158412 4.085262 4.471454 5.083310 21 H 3.919335 5.834602 5.834715 4.360665 3.922852 22 O 2.992416 4.629488 5.210463 4.595513 4.634743 23 O 3.901140 5.210368 4.629668 3.146362 4.029327 11 12 13 14 15 11 H 0.000000 12 H 2.576019 0.000000 13 H 1.747202 2.489086 0.000000 14 H 2.907119 4.212042 2.364159 0.000000 15 C 4.405528 4.260006 2.807095 2.806772 0.000000 16 C 4.274656 3.752083 3.326871 2.789938 2.264722 17 C 3.886250 2.701431 2.790320 3.326521 2.264727 18 H 5.449156 5.164127 3.786668 3.786345 1.098741 19 H 5.083172 4.471262 4.335768 3.523863 3.210641 20 H 4.436156 2.610671 3.524309 4.335476 3.210613 21 H 3.923099 4.360347 2.338961 2.338768 1.098138 22 O 4.029524 3.145996 2.469738 3.395324 1.424940 23 O 4.634800 4.595230 3.395611 2.469304 1.424949 16 17 18 19 20 16 C 0.000000 17 C 1.388267 0.000000 18 H 3.054687 3.054705 0.000000 19 H 1.076530 2.214609 3.838476 0.000000 20 H 2.214580 1.076533 3.838437 2.697974 0.000000 21 H 2.958163 2.958158 1.800730 3.950048 3.950039 22 O 2.264448 1.392404 2.073484 3.246537 2.083845 23 O 1.392392 2.264452 2.073486 2.083855 3.246504 21 22 23 21 H 0.000000 22 O 2.073027 0.000000 23 O 2.073031 2.297081 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 -2.104121 0.703302 -0.714018 2 6 0 -2.104248 -0.702924 -0.714187 3 6 0 -1.181822 -1.363580 0.082515 4 6 0 -0.768162 -0.779121 1.416904 5 6 0 -0.768212 0.778659 1.417162 6 6 0 -1.181554 1.363561 0.082860 7 1 0 -2.651220 1.244398 -1.482447 8 1 0 -2.651472 -1.243731 -1.482731 9 1 0 -1.072006 -2.442016 -0.014517 10 1 0 -1.477773 -1.142014 2.172014 11 1 0 -1.478101 1.141248 2.172157 12 1 0 -1.071550 2.442007 -0.013847 13 1 0 0.206562 1.181825 1.710658 14 1 0 0.206732 -1.182334 1.709940 15 6 0 2.393544 -0.000085 0.406825 16 6 0 0.745971 -0.694004 -0.983479 17 6 0 0.745964 0.694264 -0.983264 18 1 0 3.473436 -0.000080 0.204174 19 1 0 0.489510 -1.348756 -1.798613 20 1 0 0.489613 1.349218 -1.798275 21 1 0 2.212746 -0.000234 1.489977 22 8 0 1.791230 1.148543 -0.183365 23 8 0 1.791190 -1.148539 -0.183685 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9111280 1.0259263 0.9602612 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.3294670065 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 9.65D-04 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\zz transition states\exercise 2\cyclohexadiene_13dioxole_exo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000026 0.005007 -0.000004 Ang= 0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.506453173 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001266908 -0.000220664 0.000014695 2 6 -0.001266628 0.000219938 0.000015105 3 6 0.000904645 -0.000062398 -0.000512594 4 6 -0.000443713 0.000046671 0.000431410 5 6 -0.000443588 -0.000047461 0.000432491 6 6 0.000905059 0.000064700 -0.000513776 7 1 0.000000999 -0.000008727 -0.000051095 8 1 0.000001262 0.000008708 -0.000051223 9 1 -0.000275894 -0.000079571 0.000316535 10 1 0.000001401 0.000011013 0.000039272 11 1 0.000002651 -0.000010580 0.000040151 12 1 -0.000277435 0.000079795 0.000317449 13 1 -0.000206438 0.000217418 -0.000415870 14 1 -0.000207745 -0.000217333 -0.000412911 15 6 0.000119303 0.000000373 -0.000633780 16 6 -0.000468745 -0.001292451 0.001050456 17 6 -0.000469141 0.001290305 0.001052474 18 1 0.000045997 -0.000000065 0.000213762 19 1 0.000250157 0.000350431 -0.000515481 20 1 0.000248865 -0.000349959 -0.000515344 21 1 0.000229246 -0.000000546 0.000346970 22 8 0.001308679 -0.000043430 -0.000323910 23 8 0.001307969 0.000043831 -0.000324789 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308679 RMS 0.000515153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000959341 RMS 0.000239173 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 --- -0.04115 0.00051 0.00053 0.00207 0.00372 Eigenvalues --- 0.00743 0.01372 0.01417 0.01480 0.01525 Eigenvalues --- 0.01766 0.01954 0.02286 0.02329 0.02499 Eigenvalues --- 0.02857 0.03064 0.03279 0.03283 0.03656 Eigenvalues --- 0.04036 0.04247 0.04685 0.04972 0.05224 Eigenvalues --- 0.05234 0.05356 0.05419 0.06137 0.06359 Eigenvalues --- 0.08160 0.08287 0.08770 0.09301 0.11109 Eigenvalues --- 0.11644 0.12038 0.12654 0.15404 0.16188 Eigenvalues --- 0.16866 0.18772 0.22901 0.23767 0.25391 Eigenvalues --- 0.25896 0.27432 0.28195 0.29664 0.30200 Eigenvalues --- 0.30799 0.31878 0.33144 0.33759 0.34977 Eigenvalues --- 0.34997 0.35867 0.35956 0.38581 0.38712 Eigenvalues --- 0.40518 0.40819 0.43031 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 0.55858 0.55849 -0.17878 0.17875 0.14479 D98 R23 D87 D85 D5 1 -0.14478 -0.13277 -0.11097 0.11096 0.10568 RFO step: Lambda0=2.219795554D-06 Lambda=-2.07113496D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00853698 RMS(Int)= 0.00008898 Iteration 2 RMS(Cart)= 0.00008137 RMS(Int)= 0.00005107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65738 -0.00007 0.00000 0.00183 0.00183 2.65921 R2 2.61990 0.00096 0.00000 0.00046 0.00046 2.62036 R3 2.05502 0.00003 0.00000 0.00010 0.00010 2.05511 R4 2.61989 0.00096 0.00000 0.00050 0.00050 2.62039 R5 2.05502 0.00003 0.00000 0.00009 0.00009 2.05511 R6 2.86173 0.00008 0.00000 0.00077 0.00073 2.86246 R7 2.05668 0.00002 0.00000 0.00010 0.00010 2.05678 R8 4.35091 0.00063 0.00000 0.02128 0.02130 4.37222 R9 2.94378 -0.00003 0.00000 0.00035 0.00030 2.94407 R10 2.07477 0.00002 0.00000 0.00013 0.00013 2.07490 R11 2.06912 0.00016 0.00000 -0.00016 -0.00023 2.06889 R12 2.86175 0.00008 0.00000 0.00073 0.00069 2.86244 R13 2.07477 0.00002 0.00000 0.00013 0.00013 2.07491 R14 2.06911 0.00016 0.00000 -0.00016 -0.00022 2.06890 R15 2.05668 0.00002 0.00000 0.00010 0.00010 2.05677 R16 4.35044 0.00063 0.00000 0.02219 0.02221 4.37264 R17 4.42000 0.00049 0.00000 -0.01037 -0.01038 4.40962 R18 4.41963 0.00049 0.00000 -0.01004 -0.01005 4.40959 R19 2.07632 0.00000 0.00000 -0.00096 -0.00096 2.07536 R20 2.07518 0.00025 0.00000 0.00181 0.00186 2.07704 R21 2.69275 -0.00014 0.00000 0.00078 0.00075 2.69350 R22 2.69276 -0.00014 0.00000 0.00075 0.00072 2.69348 R23 2.62344 0.00083 0.00000 0.00190 0.00198 2.62542 R24 2.03435 0.00011 0.00000 0.00053 0.00053 2.03488 R25 2.63124 0.00052 0.00000 0.00100 0.00108 2.63231 R26 2.03435 0.00011 0.00000 0.00051 0.00051 2.03487 R27 2.63126 0.00052 0.00000 0.00092 0.00099 2.63225 A1 2.06732 -0.00010 0.00000 0.00026 0.00025 2.06757 A2 2.09145 0.00001 0.00000 -0.00059 -0.00059 2.09086 A3 2.09899 0.00007 0.00000 0.00008 0.00009 2.09907 A4 2.06735 -0.00010 0.00000 0.00019 0.00018 2.06753 A5 2.09144 0.00001 0.00000 -0.00058 -0.00058 2.09086 A6 2.09897 0.00007 0.00000 0.00012 0.00012 2.09909 A7 2.09925 -0.00011 0.00000 -0.00069 -0.00069 2.09855 A8 2.08070 -0.00004 0.00000 -0.00056 -0.00059 2.08011 A9 1.72384 0.00057 0.00000 0.00454 0.00456 1.72840 A10 2.01909 0.00000 0.00000 -0.00186 -0.00185 2.01724 A11 1.63786 -0.00026 0.00000 -0.00345 -0.00348 1.63438 A12 1.73392 0.00002 0.00000 0.00594 0.00593 1.73986 A13 1.96718 0.00007 0.00000 0.00046 0.00047 1.96765 A14 1.87749 -0.00004 0.00000 0.00160 0.00162 1.87911 A15 1.91443 0.00000 0.00000 -0.00499 -0.00502 1.90941 A16 1.90752 0.00000 0.00000 0.00001 -0.00001 1.90750 A17 1.94791 -0.00006 0.00000 0.00262 0.00262 1.95053 A18 1.84386 0.00003 0.00000 0.00031 0.00033 1.84419 A19 1.96719 0.00007 0.00000 0.00044 0.00045 1.96764 A20 1.90751 0.00000 0.00000 0.00001 -0.00001 1.90750 A21 1.94790 -0.00006 0.00000 0.00263 0.00263 1.95053 A22 1.87744 -0.00004 0.00000 0.00167 0.00169 1.87913 A23 1.91448 0.00000 0.00000 -0.00503 -0.00506 1.90942 A24 1.84387 0.00003 0.00000 0.00028 0.00030 1.84417 A25 2.09917 -0.00011 0.00000 -0.00057 -0.00057 2.09859 A26 2.08070 -0.00004 0.00000 -0.00054 -0.00058 2.08013 A27 1.72391 0.00057 0.00000 0.00437 0.00439 1.72830 A28 2.01908 0.00000 0.00000 -0.00183 -0.00182 2.01727 A29 1.63806 -0.00026 0.00000 -0.00372 -0.00374 1.63432 A30 1.73382 0.00002 0.00000 0.00600 0.00599 1.73981 A31 2.15583 0.00020 0.00000 -0.00256 -0.00260 2.15323 A32 2.15603 0.00020 0.00000 -0.00277 -0.00280 2.15323 A33 1.92169 0.00017 0.00000 -0.00297 -0.00304 1.91865 A34 1.91670 -0.00005 0.00000 -0.00023 -0.00019 1.91651 A35 1.91669 -0.00005 0.00000 -0.00020 -0.00016 1.91653 A36 1.91670 -0.00022 0.00000 0.00259 0.00272 1.91942 A37 1.91670 -0.00022 0.00000 0.00261 0.00274 1.91944 A38 1.87481 0.00037 0.00000 -0.00174 -0.00201 1.87280 A39 1.86580 -0.00010 0.00000 -0.00126 -0.00127 1.86453 A40 1.54502 0.00013 0.00000 -0.00019 -0.00023 1.54479 A41 1.84175 0.00052 0.00000 0.01916 0.01920 1.86095 A42 2.22474 -0.00023 0.00000 -0.00776 -0.00775 2.21699 A43 1.90324 -0.00016 0.00000 -0.00085 -0.00098 1.90227 A44 1.99898 0.00010 0.00000 -0.00077 -0.00082 1.99816 A45 1.86586 -0.00010 0.00000 -0.00144 -0.00145 1.86442 A46 1.54514 0.00013 0.00000 -0.00048 -0.00052 1.54462 A47 1.84174 0.00052 0.00000 0.01913 0.01918 1.86092 A48 2.22468 -0.00023 0.00000 -0.00761 -0.00761 2.21707 A49 1.90323 -0.00016 0.00000 -0.00078 -0.00090 1.90233 A50 1.99894 0.00010 0.00000 -0.00068 -0.00073 1.99821 A51 1.05971 -0.00017 0.00000 0.00541 0.00540 1.06511 A52 1.80720 0.00013 0.00000 0.01603 0.01597 1.82317 A53 1.80704 0.00013 0.00000 0.01617 0.01611 1.82315 A54 1.86739 -0.00004 0.00000 -0.00129 -0.00155 1.86584 A55 1.86738 -0.00004 0.00000 -0.00128 -0.00154 1.86585 D1 0.00000 0.00000 0.00000 -0.00009 -0.00009 -0.00009 D2 -2.90196 0.00009 0.00000 0.00118 0.00118 -2.90078 D3 2.90193 -0.00009 0.00000 -0.00125 -0.00125 2.90068 D4 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D5 -0.60106 -0.00024 0.00000 0.00037 0.00038 -0.60068 D6 2.98821 0.00014 0.00000 0.00821 0.00821 2.99642 D7 1.13938 -0.00022 0.00000 -0.00148 -0.00149 1.13789 D8 2.78127 -0.00014 0.00000 0.00163 0.00164 2.78291 D9 0.08736 0.00024 0.00000 0.00948 0.00947 0.09683 D10 -1.76148 -0.00012 0.00000 -0.00022 -0.00023 -1.76170 D11 0.60093 0.00024 0.00000 -0.00008 -0.00009 0.60084 D12 -2.98815 -0.00014 0.00000 -0.00835 -0.00835 -2.99650 D13 -1.13925 0.00022 0.00000 0.00138 0.00139 -1.13786 D14 -2.78136 0.00014 0.00000 -0.00145 -0.00147 -2.78283 D15 -0.08726 -0.00024 0.00000 -0.00972 -0.00972 -0.09698 D16 1.76164 0.00012 0.00000 0.00000 0.00002 1.76166 D17 -0.56899 -0.00028 0.00000 -0.00011 -0.00011 -0.56910 D18 1.53494 -0.00026 0.00000 0.00126 0.00126 1.53620 D19 -2.75086 -0.00025 0.00000 -0.00007 -0.00005 -2.75091 D20 3.00502 0.00010 0.00000 0.00757 0.00756 3.01258 D21 -1.17423 0.00012 0.00000 0.00894 0.00893 -1.16530 D22 0.82315 0.00013 0.00000 0.00761 0.00762 0.83078 D23 1.21966 0.00021 0.00000 0.00297 0.00298 1.22264 D24 -2.95959 0.00023 0.00000 0.00434 0.00435 -2.95524 D25 -0.96221 0.00024 0.00000 0.00302 0.00304 -0.95916 D26 0.98758 -0.00011 0.00000 -0.00176 -0.00176 0.98581 D27 -1.26241 0.00010 0.00000 0.00685 0.00685 -1.25556 D28 3.01221 -0.00010 0.00000 0.00576 0.00573 3.01794 D29 -1.13202 -0.00004 0.00000 -0.00107 -0.00106 -1.13309 D30 2.90117 0.00017 0.00000 0.00754 0.00755 2.90873 D31 0.89261 -0.00003 0.00000 0.00645 0.00644 0.89904 D32 3.11214 0.00001 0.00000 0.00065 0.00067 3.11281 D33 0.86215 0.00022 0.00000 0.00926 0.00928 0.87143 D34 -1.14641 0.00003 0.00000 0.00817 0.00817 -1.13825 D35 -0.00027 0.00000 0.00000 0.00033 0.00033 0.00006 D36 2.08631 0.00000 0.00000 0.00272 0.00274 2.08904 D37 -2.16383 -0.00001 0.00000 0.00462 0.00465 -2.15917 D38 -2.08691 0.00001 0.00000 -0.00199 -0.00201 -2.08892 D39 -0.00033 0.00000 0.00000 0.00040 0.00040 0.00007 D40 2.03272 0.00000 0.00000 0.00230 0.00232 2.03504 D41 2.16323 0.00001 0.00000 -0.00391 -0.00395 2.15928 D42 -2.03339 0.00000 0.00000 -0.00152 -0.00153 -2.03492 D43 -0.00033 0.00000 0.00000 0.00038 0.00038 0.00005 D44 1.77660 0.00016 0.00000 0.00600 0.00595 1.78255 D45 -0.41634 0.00011 0.00000 0.00722 0.00718 -0.40915 D46 -2.48774 0.00013 0.00000 0.00562 0.00559 -2.48215 D47 0.56942 0.00028 0.00000 -0.00045 -0.00045 0.56897 D48 -3.00477 -0.00010 0.00000 -0.00773 -0.00772 -3.01249 D49 -1.21942 -0.00021 0.00000 -0.00319 -0.00321 -1.22263 D50 -1.53447 0.00026 0.00000 -0.00186 -0.00186 -1.53633 D51 1.17452 -0.00012 0.00000 -0.00913 -0.00913 1.16539 D52 2.95987 -0.00023 0.00000 -0.00460 -0.00461 2.95525 D53 2.75132 0.00024 0.00000 -0.00052 -0.00054 2.75078 D54 -0.82287 -0.00013 0.00000 -0.00780 -0.00781 -0.83068 D55 0.96247 -0.00024 0.00000 -0.00327 -0.00329 0.95918 D56 0.41678 -0.00012 0.00000 -0.00774 -0.00771 0.40907 D57 -1.77620 -0.00016 0.00000 -0.00647 -0.00642 -1.78263 D58 2.48817 -0.00013 0.00000 -0.00615 -0.00612 2.48205 D59 -0.98766 0.00012 0.00000 0.00184 0.00184 -0.98582 D60 1.26232 -0.00010 0.00000 -0.00676 -0.00676 1.25556 D61 -3.01230 0.00010 0.00000 -0.00567 -0.00565 -3.01795 D62 1.13191 0.00004 0.00000 0.00119 0.00118 1.13309 D63 -2.90129 -0.00017 0.00000 -0.00742 -0.00743 -2.90872 D64 -0.89273 0.00003 0.00000 -0.00633 -0.00631 -0.89904 D65 -3.11223 -0.00001 0.00000 -0.00055 -0.00057 -3.11279 D66 -0.86224 -0.00022 0.00000 -0.00915 -0.00917 -0.87142 D67 1.14632 -0.00003 0.00000 -0.00806 -0.00806 1.13826 D68 -0.45120 0.00014 0.00000 0.00804 0.00800 -0.44320 D69 1.26099 0.00019 0.00000 0.01912 0.01916 1.28014 D70 0.45101 -0.00014 0.00000 -0.00782 -0.00778 0.44324 D71 -1.26145 -0.00019 0.00000 -0.01866 -0.01870 -1.28014 D72 2.59494 0.00007 0.00000 -0.00520 -0.00529 2.58964 D73 -2.59488 -0.00007 0.00000 0.00514 0.00523 -2.58965 D74 0.48232 0.00016 0.00000 -0.00468 -0.00485 0.47746 D75 1.57568 0.00002 0.00000 0.00566 0.00567 1.58135 D76 -1.57564 -0.00002 0.00000 -0.00567 -0.00569 -1.58133 D77 -0.48227 -0.00016 0.00000 0.00467 0.00484 -0.47743 D78 2.20454 0.00037 0.00000 0.03963 0.03956 2.24411 D79 -1.96302 0.00041 0.00000 0.03745 0.03741 -1.92562 D80 0.12077 0.00024 0.00000 0.04102 0.04105 0.16181 D81 -2.20452 -0.00037 0.00000 -0.03968 -0.03961 -2.24413 D82 1.96305 -0.00041 0.00000 -0.03753 -0.03748 1.92557 D83 -0.12074 -0.00024 0.00000 -0.04109 -0.04111 -0.16185 D84 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00001 D85 -1.77125 0.00001 0.00000 0.00538 0.00540 -1.76585 D86 1.98329 0.00048 0.00000 0.02111 0.02113 2.00442 D87 1.77112 -0.00001 0.00000 -0.00496 -0.00497 1.76615 D88 -0.00016 0.00000 0.00000 0.00045 0.00045 0.00029 D89 -2.52881 0.00047 0.00000 0.01618 0.01618 -2.51262 D90 -1.98321 -0.00048 0.00000 -0.02125 -0.02126 -2.00447 D91 2.52869 -0.00047 0.00000 -0.01584 -0.01584 2.51285 D92 0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00006 D93 -1.92343 0.00005 0.00000 0.01790 0.01785 -1.90558 D94 0.07546 0.00013 0.00000 0.02575 0.02576 0.10122 D95 2.69143 -0.00039 0.00000 0.00906 0.00902 2.70045 D96 1.92342 -0.00005 0.00000 -0.01791 -0.01786 1.90555 D97 -0.07554 -0.00013 0.00000 -0.02558 -0.02558 -0.10112 D98 -2.69131 0.00039 0.00000 -0.00939 -0.00936 -2.70067 Item Value Threshold Converged? Maximum Force 0.000959 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.042510 0.001800 NO RMS Displacement 0.008524 0.001200 NO Predicted change in Energy=-1.043731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245362 -0.030284 0.046873 2 6 0 -1.245423 -1.437478 0.046563 3 6 0 -0.301015 -2.098512 0.817233 4 6 0 0.149309 -1.513354 2.139831 5 6 0 0.149366 0.044582 2.140186 6 6 0 -0.300992 0.630363 0.817890 7 1 0 -1.812983 0.510330 -0.706945 8 1 0 -1.813101 -1.977714 -0.707480 9 1 0 -0.199900 -3.178031 0.722218 10 1 0 -0.537491 -1.876261 2.915837 11 1 0 -0.537357 0.407182 2.916409 12 1 0 -0.199739 1.709904 0.723294 13 1 0 1.131979 0.450301 2.401869 14 1 0 1.131877 -1.919263 2.401373 15 6 0 3.297131 -0.734332 1.044380 16 6 0 1.611786 -1.428625 -0.298808 17 6 0 1.611922 -0.039310 -0.298555 18 1 0 4.375711 -0.734343 0.837553 19 1 0 1.330796 -2.076851 -1.111441 20 1 0 1.330842 0.609337 -1.110812 21 1 0 3.123764 -0.734526 2.129741 22 8 0 2.692301 0.413831 0.454898 23 8 0 2.692170 -1.882185 0.454447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407194 0.000000 3 C 2.400586 1.386652 0.000000 4 C 2.919773 2.516506 1.514749 0.000000 5 C 2.516512 2.919794 2.558495 1.557936 0.000000 6 C 1.386635 2.400596 2.728875 2.558480 1.514737 7 H 1.087520 2.164221 3.378642 4.006248 3.489110 8 H 2.164223 1.087518 2.150755 3.489106 4.006266 9 H 3.384877 2.139896 1.088399 2.214208 3.538058 10 H 3.484203 2.987713 2.123548 1.097990 2.182440 11 H 2.987789 3.484270 3.277331 2.182440 1.097993 12 H 2.139890 3.384883 3.810920 3.538051 2.214217 13 H 3.380639 3.842293 3.325807 2.211390 1.094813 14 H 3.842288 3.380651 2.143551 1.094809 2.211387 15 C 4.703716 4.703706 3.854768 3.422816 3.422853 16 C 3.199710 2.878021 2.313678 2.844816 3.202765 17 C 2.878102 3.199750 3.024008 3.202775 2.844919 18 H 5.719906 5.719896 4.871667 4.490574 4.490609 19 H 3.488082 2.895976 2.526472 3.504883 4.058243 20 H 2.895889 3.487995 3.703074 4.058141 3.504829 21 H 4.891171 4.891172 3.913087 3.074745 3.074763 22 O 3.983580 4.370326 3.924677 3.608302 3.072956 23 O 4.370332 3.983562 3.022841 3.072896 3.608323 6 7 8 9 10 6 C 0.000000 7 H 2.150732 0.000000 8 H 3.378653 2.488044 0.000000 9 H 3.810936 4.271832 2.467228 0.000000 10 H 3.277267 4.521863 3.842643 2.573040 0.000000 11 H 2.123548 3.842728 4.521927 4.216882 2.283443 12 H 1.088398 2.467209 4.271836 4.887935 4.216860 13 H 2.143553 4.282655 4.923089 4.214252 2.909328 14 H 3.325827 4.923085 4.282673 2.485495 1.747373 15 C 3.854890 5.543428 5.543418 4.278396 4.417090 16 C 3.024097 3.956661 3.492615 2.717558 3.892777 17 C 2.313904 3.492687 3.956692 3.765135 4.280967 18 H 4.871792 6.498817 6.498807 5.188557 5.455529 19 H 3.703250 4.091512 3.171293 2.630196 4.444064 20 H 2.526503 3.171206 4.091441 4.477424 5.087511 21 H 3.913161 5.828201 5.828205 4.358736 3.914882 22 O 3.022987 4.653684 5.231563 4.619281 4.661791 23 O 3.924793 5.231573 4.653672 3.180406 4.060688 11 12 13 14 15 11 H 0.000000 12 H 2.573096 0.000000 13 H 1.747367 2.485496 0.000000 14 H 2.909287 4.214262 2.369564 0.000000 15 C 4.417108 4.278491 2.816738 2.816703 0.000000 16 C 4.280960 3.765193 3.324791 2.786040 2.264196 17 C 3.892909 2.717727 2.786100 3.324798 2.264169 18 H 5.455543 5.188655 3.791076 3.791046 1.098231 19 H 5.087631 4.477534 4.332364 3.521970 3.211915 20 H 4.444045 2.630184 3.521898 4.332303 3.211945 21 H 3.914863 4.358785 2.333469 2.333452 1.099120 22 O 4.060759 3.180524 2.495321 3.415701 1.425337 23 O 4.661791 4.619363 3.415719 2.495277 1.425329 16 17 18 19 20 16 C 0.000000 17 C 1.389315 0.000000 18 H 3.068000 3.067954 0.000000 19 H 1.076812 2.211649 3.856477 0.000000 20 H 2.211689 1.076805 3.856530 2.686188 0.000000 21 H 2.943757 2.943741 1.799200 3.939776 3.939761 22 O 2.265001 1.392927 2.073306 3.242008 2.084044 23 O 1.392961 2.264980 2.073312 2.084044 3.242056 21 22 23 21 H 0.000000 22 O 2.076050 0.000000 23 O 2.076055 2.296016 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 -2.111060 0.703520 -0.720499 2 6 0 -2.111028 -0.703674 -0.720423 3 6 0 -1.191356 -1.364433 0.079830 4 6 0 -0.783002 -0.778883 1.415811 5 6 0 -0.783049 0.779053 1.415739 6 6 0 -1.191515 1.364442 0.079736 7 1 0 -2.654657 1.243889 -1.491993 8 1 0 -2.654610 -1.244156 -1.491846 9 1 0 -1.087230 -2.443971 -0.011651 10 1 0 -1.493913 -1.141624 2.169871 11 1 0 -1.493932 1.141819 2.169817 12 1 0 -1.087393 2.443964 -0.011918 13 1 0 0.190799 1.184911 1.708169 14 1 0 0.190853 -1.184653 1.708323 15 6 0 2.397756 0.000054 0.419966 16 6 0 0.755651 -0.694721 -0.975515 17 6 0 0.755697 0.694594 -0.975640 18 1 0 3.482322 0.000060 0.247258 19 1 0 0.500469 -1.343189 -1.796427 20 1 0 0.500335 1.342999 -1.796537 21 1 0 2.190245 0.000145 1.499319 22 8 0 1.811749 1.148014 -0.188614 23 8 0 1.811769 -1.148001 -0.188436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9107325 1.0157653 0.9512557 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.9502129102 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\zz transition states\exercise 2\cyclohexadiene_13dioxole_exo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000106 0.001964 -0.000021 Ang= 0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.506561891 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037520 0.000054015 0.000016940 2 6 0.000046435 -0.000055826 0.000017764 3 6 -0.000357750 0.000047322 -0.000029669 4 6 0.000004922 0.000012570 0.000023139 5 6 0.000005416 -0.000013847 0.000026434 6 6 -0.000348314 -0.000043057 -0.000033147 7 1 -0.000012265 0.000006328 0.000019501 8 1 -0.000011656 -0.000006571 0.000018926 9 1 0.000035369 0.000005496 0.000006347 10 1 -0.000021275 0.000002744 -0.000049857 11 1 -0.000021213 -0.000002892 -0.000050238 12 1 0.000032559 -0.000004895 0.000008532 13 1 0.000010390 -0.000091873 0.000071892 14 1 0.000011684 0.000091616 0.000073985 15 6 0.000100368 -0.000000384 -0.000601246 16 6 0.000281090 0.000224282 0.000035100 17 6 0.000265574 -0.000224640 0.000039116 18 1 -0.000076238 -0.000000751 -0.000028647 19 1 -0.000051256 -0.000005604 0.000044406 20 1 -0.000047519 0.000005382 0.000040961 21 1 -0.000193445 -0.000000080 -0.000127102 22 8 0.000156825 -0.000146497 0.000238776 23 8 0.000152778 0.000147161 0.000238089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601246 RMS 0.000132022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315350 RMS 0.000060653 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 --- -0.04193 0.00053 0.00119 0.00207 0.00372 Eigenvalues --- 0.00724 0.01372 0.01394 0.01480 0.01502 Eigenvalues --- 0.01802 0.01954 0.02286 0.02339 0.02498 Eigenvalues --- 0.02857 0.03064 0.03273 0.03282 0.03656 Eigenvalues --- 0.04013 0.04246 0.04684 0.04968 0.05223 Eigenvalues --- 0.05225 0.05354 0.05432 0.06128 0.06358 Eigenvalues --- 0.08154 0.08266 0.08767 0.09272 0.11103 Eigenvalues --- 0.11643 0.12034 0.12651 0.15397 0.16181 Eigenvalues --- 0.16858 0.18759 0.22851 0.23764 0.25383 Eigenvalues --- 0.25878 0.27428 0.28166 0.29660 0.30199 Eigenvalues --- 0.30797 0.31875 0.33138 0.33754 0.34977 Eigenvalues --- 0.34997 0.35867 0.35956 0.38581 0.38712 Eigenvalues --- 0.40516 0.40813 0.43032 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 0.56326 0.56294 0.17258 -0.17254 -0.14684 D95 R23 D85 D87 D5 1 0.14679 -0.13307 0.11268 -0.11259 0.10559 RFO step: Lambda0=2.238282189D-06 Lambda=-7.27811201D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192549 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000294 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65921 0.00001 0.00000 -0.00052 -0.00052 2.65869 R2 2.62036 -0.00006 0.00000 0.00043 0.00043 2.62079 R3 2.05511 0.00000 0.00000 -0.00002 -0.00002 2.05509 R4 2.62039 -0.00007 0.00000 0.00034 0.00034 2.62073 R5 2.05511 0.00000 0.00000 -0.00001 -0.00001 2.05510 R6 2.86246 -0.00003 0.00000 0.00026 0.00026 2.86272 R7 2.05678 0.00000 0.00000 0.00001 0.00001 2.05679 R8 4.37222 0.00023 0.00000 -0.00176 -0.00176 4.37046 R9 2.94407 -0.00013 0.00000 -0.00040 -0.00041 2.94367 R10 2.07490 -0.00002 0.00000 -0.00008 -0.00008 2.07482 R11 2.06889 0.00001 0.00000 0.00004 0.00003 2.06892 R12 2.86244 -0.00003 0.00000 0.00032 0.00032 2.86276 R13 2.07491 -0.00002 0.00000 -0.00009 -0.00009 2.07481 R14 2.06890 0.00001 0.00000 0.00002 0.00002 2.06891 R15 2.05677 0.00000 0.00000 0.00002 0.00002 2.05679 R16 4.37264 0.00023 0.00000 -0.00318 -0.00318 4.36946 R17 4.40962 0.00003 0.00000 0.01332 0.01332 4.42293 R18 4.40959 0.00002 0.00000 0.01339 0.01339 4.42298 R19 2.07536 -0.00007 0.00000 -0.00013 -0.00013 2.07523 R20 2.07704 0.00005 0.00000 -0.00022 -0.00022 2.07682 R21 2.69350 -0.00031 0.00000 -0.00110 -0.00110 2.69240 R22 2.69348 -0.00032 0.00000 -0.00105 -0.00105 2.69243 R23 2.62542 -0.00014 0.00000 0.00065 0.00065 2.62608 R24 2.03488 -0.00002 0.00000 0.00001 0.00001 2.03489 R25 2.63231 0.00000 0.00000 -0.00021 -0.00021 2.63211 R26 2.03487 -0.00002 0.00000 0.00005 0.00005 2.03492 R27 2.63225 0.00000 0.00000 -0.00004 -0.00004 2.63221 A1 2.06757 -0.00002 0.00000 -0.00026 -0.00026 2.06731 A2 2.09086 0.00002 0.00000 0.00027 0.00027 2.09113 A3 2.09907 0.00001 0.00000 0.00009 0.00009 2.09916 A4 2.06753 -0.00002 0.00000 -0.00015 -0.00015 2.06738 A5 2.09086 0.00001 0.00000 0.00025 0.00025 2.09111 A6 2.09909 0.00000 0.00000 0.00004 0.00004 2.09913 A7 2.09855 0.00002 0.00000 -0.00018 -0.00019 2.09837 A8 2.08011 -0.00001 0.00000 -0.00005 -0.00005 2.08006 A9 1.72840 0.00007 0.00000 0.00033 0.00033 1.72873 A10 2.01724 -0.00001 0.00000 -0.00033 -0.00033 2.01691 A11 1.63438 -0.00006 0.00000 0.00053 0.00053 1.63492 A12 1.73986 -0.00002 0.00000 0.00040 0.00040 1.74026 A13 1.96765 0.00000 0.00000 -0.00018 -0.00018 1.96747 A14 1.87911 -0.00001 0.00000 -0.00016 -0.00016 1.87895 A15 1.90941 0.00000 0.00000 0.00055 0.00055 1.90996 A16 1.90750 -0.00001 0.00000 0.00032 0.00032 1.90782 A17 1.95053 -0.00001 0.00000 -0.00086 -0.00086 1.94966 A18 1.84419 0.00003 0.00000 0.00040 0.00040 1.84459 A19 1.96764 0.00000 0.00000 -0.00017 -0.00017 1.96747 A20 1.90750 -0.00001 0.00000 0.00033 0.00033 1.90783 A21 1.95053 -0.00001 0.00000 -0.00086 -0.00087 1.94966 A22 1.87913 -0.00001 0.00000 -0.00021 -0.00021 1.87892 A23 1.90942 0.00000 0.00000 0.00054 0.00054 1.90996 A24 1.84417 0.00003 0.00000 0.00044 0.00044 1.84461 A25 2.09859 0.00002 0.00000 -0.00033 -0.00033 2.09827 A26 2.08013 -0.00001 0.00000 -0.00011 -0.00011 2.08002 A27 1.72830 0.00007 0.00000 0.00063 0.00063 1.72893 A28 2.01727 -0.00001 0.00000 -0.00040 -0.00040 2.01687 A29 1.63432 -0.00006 0.00000 0.00082 0.00081 1.63513 A30 1.73981 -0.00002 0.00000 0.00045 0.00045 1.74026 A31 2.15323 0.00002 0.00000 0.00157 0.00156 2.15479 A32 2.15323 0.00002 0.00000 0.00160 0.00159 2.15482 A33 1.91865 0.00011 0.00000 0.00083 0.00083 1.91948 A34 1.91651 -0.00001 0.00000 0.00042 0.00042 1.91693 A35 1.91653 -0.00001 0.00000 0.00038 0.00038 1.91691 A36 1.91942 -0.00013 0.00000 -0.00120 -0.00120 1.91822 A37 1.91944 -0.00013 0.00000 -0.00125 -0.00125 1.91819 A38 1.87280 0.00018 0.00000 0.00081 0.00080 1.87361 A39 1.86453 -0.00002 0.00000 -0.00020 -0.00020 1.86432 A40 1.54479 -0.00007 0.00000 -0.00037 -0.00037 1.54442 A41 1.86095 0.00010 0.00000 0.00226 0.00226 1.86321 A42 2.21699 0.00002 0.00000 -0.00083 -0.00083 2.21615 A43 1.90227 -0.00002 0.00000 -0.00012 -0.00012 1.90215 A44 1.99816 -0.00001 0.00000 0.00007 0.00007 1.99822 A45 1.86442 -0.00002 0.00000 0.00013 0.00013 1.86454 A46 1.54462 -0.00007 0.00000 0.00013 0.00013 1.54474 A47 1.86092 0.00010 0.00000 0.00234 0.00234 1.86326 A48 2.21707 0.00002 0.00000 -0.00108 -0.00108 2.21599 A49 1.90233 -0.00002 0.00000 -0.00028 -0.00029 1.90204 A50 1.99821 -0.00001 0.00000 -0.00009 -0.00009 1.99812 A51 1.06511 -0.00005 0.00000 -0.00454 -0.00453 1.06058 A52 1.82317 0.00011 0.00000 -0.00021 -0.00022 1.82296 A53 1.82315 0.00011 0.00000 -0.00023 -0.00024 1.82291 A54 1.86584 -0.00006 0.00000 0.00009 0.00009 1.86593 A55 1.86585 -0.00006 0.00000 0.00006 0.00006 1.86591 D1 -0.00009 0.00000 0.00000 0.00022 0.00022 0.00013 D2 -2.90078 0.00000 0.00000 -0.00044 -0.00044 -2.90122 D3 2.90068 0.00001 0.00000 0.00067 0.00067 2.90135 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -0.60068 0.00001 0.00000 -0.00144 -0.00144 -0.60212 D6 2.99642 0.00000 0.00000 0.00072 0.00072 2.99714 D7 1.13789 -0.00002 0.00000 -0.00017 -0.00017 1.13772 D8 2.78291 0.00000 0.00000 -0.00192 -0.00192 2.78099 D9 0.09683 -0.00001 0.00000 0.00024 0.00024 0.09707 D10 -1.76170 -0.00003 0.00000 -0.00065 -0.00065 -1.76236 D11 0.60084 -0.00001 0.00000 0.00099 0.00099 0.60183 D12 -2.99650 0.00000 0.00000 -0.00047 -0.00047 -2.99697 D13 -1.13786 0.00002 0.00000 0.00020 0.00020 -1.13766 D14 -2.78283 0.00000 0.00000 0.00168 0.00168 -2.78115 D15 -0.09698 0.00001 0.00000 0.00022 0.00022 -0.09676 D16 1.76166 0.00003 0.00000 0.00089 0.00089 1.76255 D17 -0.56910 0.00000 0.00000 -0.00089 -0.00089 -0.57000 D18 1.53620 -0.00002 0.00000 -0.00072 -0.00072 1.53548 D19 -2.75091 0.00001 0.00000 -0.00006 -0.00005 -2.75096 D20 3.01258 -0.00001 0.00000 0.00045 0.00045 3.01303 D21 -1.16530 -0.00003 0.00000 0.00062 0.00062 -1.16468 D22 0.83078 0.00001 0.00000 0.00129 0.00129 0.83207 D23 1.22264 0.00005 0.00000 -0.00021 -0.00021 1.22243 D24 -2.95524 0.00003 0.00000 -0.00004 -0.00004 -2.95528 D25 -0.95916 0.00006 0.00000 0.00062 0.00062 -0.95854 D26 0.98581 -0.00001 0.00000 0.00000 0.00000 0.98581 D27 -1.25556 0.00000 0.00000 0.00107 0.00107 -1.25450 D28 3.01794 0.00002 0.00000 0.00086 0.00086 3.01880 D29 -1.13309 -0.00003 0.00000 0.00001 0.00001 -1.13307 D30 2.90873 -0.00002 0.00000 0.00108 0.00108 2.90981 D31 0.89904 0.00000 0.00000 0.00087 0.00088 0.89992 D32 3.11281 0.00000 0.00000 0.00016 0.00017 3.11297 D33 0.87143 0.00001 0.00000 0.00123 0.00123 0.87267 D34 -1.13825 0.00003 0.00000 0.00103 0.00103 -1.13722 D35 0.00006 0.00000 0.00000 -0.00027 -0.00027 -0.00021 D36 2.08904 -0.00001 0.00000 -0.00042 -0.00042 2.08863 D37 -2.15917 0.00001 0.00000 -0.00019 -0.00019 -2.15936 D38 -2.08892 0.00001 0.00000 -0.00017 -0.00017 -2.08908 D39 0.00007 0.00000 0.00000 -0.00031 -0.00031 -0.00024 D40 2.03504 0.00003 0.00000 -0.00008 -0.00008 2.03495 D41 2.15928 -0.00001 0.00000 -0.00034 -0.00034 2.15894 D42 -2.03492 -0.00003 0.00000 -0.00049 -0.00049 -2.03541 D43 0.00005 0.00000 0.00000 -0.00026 -0.00026 -0.00021 D44 1.78255 -0.00005 0.00000 -0.00480 -0.00480 1.77775 D45 -0.40915 -0.00004 0.00000 -0.00435 -0.00435 -0.41351 D46 -2.48215 -0.00004 0.00000 -0.00451 -0.00451 -2.48666 D47 0.56897 0.00000 0.00000 0.00143 0.00143 0.57040 D48 -3.01249 0.00001 0.00000 -0.00059 -0.00059 -3.01308 D49 -1.22263 -0.00005 0.00000 0.00026 0.00026 -1.22237 D50 -1.53633 0.00002 0.00000 0.00126 0.00126 -1.53507 D51 1.16539 0.00002 0.00000 -0.00075 -0.00075 1.16463 D52 2.95525 -0.00003 0.00000 0.00009 0.00009 2.95534 D53 2.75078 -0.00002 0.00000 0.00058 0.00058 2.75136 D54 -0.83068 -0.00001 0.00000 -0.00143 -0.00143 -0.83212 D55 0.95918 -0.00006 0.00000 -0.00059 -0.00059 0.95859 D56 0.40907 0.00004 0.00000 0.00477 0.00477 0.41384 D57 -1.78263 0.00005 0.00000 0.00521 0.00521 -1.77741 D58 2.48205 0.00004 0.00000 0.00496 0.00496 2.48702 D59 -0.98582 0.00001 0.00000 -0.00004 -0.00004 -0.98586 D60 1.25556 0.00000 0.00000 -0.00112 -0.00112 1.25444 D61 -3.01795 -0.00002 0.00000 -0.00092 -0.00092 -3.01886 D62 1.13309 0.00002 0.00000 -0.00009 -0.00009 1.13300 D63 -2.90872 0.00002 0.00000 -0.00116 -0.00116 -2.90988 D64 -0.89904 0.00000 0.00000 -0.00096 -0.00096 -0.90000 D65 -3.11279 0.00000 0.00000 -0.00025 -0.00025 -3.11304 D66 -0.87142 -0.00001 0.00000 -0.00132 -0.00132 -0.87274 D67 1.13826 -0.00003 0.00000 -0.00112 -0.00112 1.13714 D68 -0.44320 -0.00004 0.00000 -0.00462 -0.00462 -0.44782 D69 1.28014 0.00002 0.00000 -0.00557 -0.00557 1.27457 D70 0.44324 0.00004 0.00000 0.00443 0.00443 0.44766 D71 -1.28014 -0.00002 0.00000 0.00535 0.00535 -1.27479 D72 2.58964 0.00001 0.00000 0.00243 0.00243 2.59207 D73 -2.58965 -0.00001 0.00000 -0.00238 -0.00238 -2.59203 D74 0.47746 0.00004 0.00000 0.00214 0.00214 0.47960 D75 1.58135 0.00002 0.00000 -0.00267 -0.00267 1.57869 D76 -1.58133 -0.00002 0.00000 0.00264 0.00263 -1.57869 D77 -0.47743 -0.00003 0.00000 -0.00218 -0.00217 -0.47961 D78 2.24411 0.00002 0.00000 -0.00160 -0.00160 2.24251 D79 -1.92562 0.00006 0.00000 -0.00106 -0.00106 -1.92668 D80 0.16181 -0.00007 0.00000 -0.00277 -0.00277 0.15905 D81 -2.24413 -0.00002 0.00000 0.00169 0.00169 -2.24244 D82 1.92557 -0.00006 0.00000 0.00122 0.00121 1.92678 D83 -0.16185 0.00007 0.00000 0.00289 0.00289 -0.15896 D84 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D85 -1.76585 0.00010 0.00000 0.00023 0.00023 -1.76563 D86 2.00442 0.00010 0.00000 0.00267 0.00267 2.00708 D87 1.76615 -0.00010 0.00000 -0.00104 -0.00104 1.76511 D88 0.00029 0.00000 0.00000 -0.00082 -0.00082 -0.00053 D89 -2.51262 0.00001 0.00000 0.00162 0.00162 -2.51100 D90 -2.00447 -0.00010 0.00000 -0.00246 -0.00246 -2.00693 D91 2.51285 -0.00001 0.00000 -0.00224 -0.00224 2.51061 D92 -0.00006 0.00000 0.00000 0.00020 0.00020 0.00014 D93 -1.90558 -0.00008 0.00000 -0.00285 -0.00285 -1.90843 D94 0.10122 -0.00006 0.00000 -0.00198 -0.00198 0.09924 D95 2.70045 -0.00005 0.00000 -0.00356 -0.00356 2.69689 D96 1.90555 0.00008 0.00000 0.00289 0.00289 1.90844 D97 -0.10112 0.00006 0.00000 0.00166 0.00166 -0.09946 D98 -2.70067 0.00005 0.00000 0.00415 0.00415 -2.69652 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.011969 0.001800 NO RMS Displacement 0.001925 0.001200 NO Predicted change in Energy=-2.519769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245174 -0.030415 0.046028 2 6 0 -1.245306 -1.437333 0.045760 3 6 0 -0.301188 -2.098290 0.817171 4 6 0 0.147235 -1.513309 2.140647 5 6 0 0.147314 0.044412 2.140964 6 6 0 -0.300771 0.629998 0.817615 7 1 0 -1.812736 0.510454 -0.707637 8 1 0 -1.812975 -1.977798 -0.708118 9 1 0 -0.200287 -3.177878 0.722638 10 1 0 -0.540715 -1.876500 2.915443 11 1 0 -0.540781 0.407365 2.915736 12 1 0 -0.199760 1.709625 0.723616 13 1 0 1.129838 0.449241 2.404389 14 1 0 1.129776 -1.918354 2.403701 15 6 0 3.300466 -0.734236 1.041628 16 6 0 1.611917 -1.428724 -0.296612 17 6 0 1.611836 -0.039065 -0.296233 18 1 0 4.378284 -0.734224 0.831219 19 1 0 1.330774 -2.076208 -1.109793 20 1 0 1.331007 0.608700 -1.109316 21 1 0 3.129834 -0.734505 2.127307 22 8 0 2.693525 0.413794 0.455468 23 8 0 2.693475 -1.881987 0.454932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406918 0.000000 3 C 2.400391 1.386830 0.000000 4 C 2.919796 2.516644 1.514884 0.000000 5 C 2.516620 2.919732 2.558271 1.557721 0.000000 6 C 1.386863 2.400367 2.728288 2.558298 1.514907 7 H 1.087509 2.164129 3.378662 4.006223 3.489056 8 H 2.164125 1.087512 2.150936 3.489074 4.006162 9 H 3.384688 2.140029 1.088406 2.214116 3.537743 10 H 3.483939 2.987372 2.123513 1.097948 2.182453 11 H 2.987147 3.483680 3.277146 2.182456 1.097944 12 H 2.140036 3.384671 3.810414 3.537751 2.214107 13 H 3.381216 3.842343 3.325209 2.210582 1.094821 14 H 3.842307 3.381166 2.144088 1.094827 2.210591 15 C 4.706318 4.706394 3.857841 3.428945 3.428878 16 C 3.199319 2.877676 2.312748 2.844764 3.202650 17 C 2.877450 3.199277 3.023199 3.202629 2.844595 18 H 5.721465 5.721545 4.874252 4.497039 4.496979 19 H 3.486646 2.894763 2.525268 3.504708 4.057712 20 H 2.894822 3.486810 3.701784 4.057894 3.504836 21 H 4.895729 4.895780 3.917688 3.082631 3.082584 22 O 3.984760 4.371376 3.925519 3.610699 3.075798 23 O 4.371324 3.984863 3.024237 3.075857 3.610630 6 7 8 9 10 6 C 0.000000 7 H 2.150981 0.000000 8 H 3.378642 2.488252 0.000000 9 H 3.810385 4.271939 2.467390 0.000000 10 H 3.277344 4.521315 3.841757 2.572522 0.000000 11 H 2.123507 3.841527 4.521039 4.216584 2.283864 12 H 1.088408 2.467425 4.271933 4.887502 4.216710 13 H 2.144100 4.283362 4.923248 4.213492 2.908779 14 H 3.325092 4.923201 4.283309 2.486251 1.747619 15 C 3.857490 5.545630 5.545750 4.281169 4.423869 16 C 3.022948 3.956969 3.492951 2.717074 3.892508 17 C 2.312221 3.492694 3.956977 3.764841 4.280712 18 H 4.873894 6.499695 6.499825 5.191006 5.463088 19 H 3.701404 4.090746 3.170833 2.629757 4.443520 20 H 2.525117 3.170823 4.090911 4.476504 5.087066 21 H 3.917425 5.832309 5.832390 4.362668 3.924060 22 O 3.023856 4.654949 5.232799 4.620133 4.664464 23 O 3.925190 5.232712 4.655100 3.181958 4.063758 11 12 13 14 15 11 H 0.000000 12 H 2.572463 0.000000 13 H 1.747626 2.486241 0.000000 14 H 2.908936 4.213381 2.367596 0.000000 15 C 4.423879 4.280791 2.823006 2.822990 0.000000 16 C 4.280713 3.764607 3.324840 2.786375 2.263713 17 C 3.892274 2.716594 2.786417 3.324718 2.263760 18 H 5.463116 5.190613 3.798402 3.798377 1.098164 19 H 5.086819 4.476209 4.332175 3.522777 3.210793 20 H 4.443554 2.629624 3.523070 4.332180 3.210733 21 H 3.924143 4.362375 2.340516 2.340540 1.099006 22 O 4.063704 3.181537 2.498933 3.417578 1.424757 23 O 4.664450 4.619813 3.417597 2.498835 1.424775 16 17 18 19 20 16 C 0.000000 17 C 1.389659 0.000000 18 H 3.067103 3.067186 0.000000 19 H 1.076820 2.211522 3.854318 0.000000 20 H 2.211446 1.076833 3.854221 2.684908 0.000000 21 H 2.943025 2.943043 1.799575 3.938985 3.938998 22 O 2.265033 1.392906 2.073053 3.241488 2.083985 23 O 1.392850 2.265073 2.073050 2.083996 3.241406 21 22 23 21 H 0.000000 22 O 2.074608 0.000000 23 O 2.074600 2.295781 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 -2.110724 0.703720 -0.722081 2 6 0 -2.110872 -0.703198 -0.722324 3 6 0 -1.191844 -1.364154 0.078815 4 6 0 -0.785845 -0.779153 1.415906 5 6 0 -0.785750 0.778568 1.416194 6 6 0 -1.191396 1.364134 0.079217 7 1 0 -2.653955 1.244583 -1.493472 8 1 0 -2.654220 -1.243670 -1.493910 9 1 0 -1.087998 -2.443745 -0.012431 10 1 0 -1.498158 -1.142317 2.168376 11 1 0 -1.498195 1.141547 2.168622 12 1 0 -1.087421 2.443757 -0.011535 13 1 0 0.187881 1.183387 1.710809 14 1 0 0.187802 -1.184208 1.710167 15 6 0 2.400843 -0.000153 0.417985 16 6 0 0.755817 -0.694641 -0.973407 17 6 0 0.755746 0.695018 -0.973059 18 1 0 3.484823 -0.000162 0.242054 19 1 0 0.500738 -1.342138 -1.795127 20 1 0 0.501000 1.342770 -1.794697 21 1 0 2.195676 -0.000396 1.497670 22 8 0 1.812922 1.147875 -0.187255 23 8 0 1.812851 -1.147906 -0.187746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115179 1.0149619 0.9504983 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8942387125 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\zz transition states\exercise 2\cyclohexadiene_13dioxole_exo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 0.000246 0.000032 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506564726 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034686 0.000053307 0.000006142 2 6 0.000021620 -0.000051461 0.000002117 3 6 -0.000097605 0.000005788 0.000021858 4 6 0.000008584 -0.000000755 -0.000035072 5 6 0.000009425 0.000001711 -0.000040657 6 6 -0.000114148 -0.000009200 0.000025654 7 1 -0.000005834 0.000004935 0.000008608 8 1 -0.000006263 -0.000004475 0.000009139 9 1 0.000026942 0.000004966 -0.000010836 10 1 -0.000010883 0.000000439 -0.000006969 11 1 -0.000011572 -0.000000146 -0.000006730 12 1 0.000031388 -0.000005811 -0.000013298 13 1 -0.000006916 -0.000012580 0.000047944 14 1 -0.000009166 0.000012960 0.000046090 15 6 0.000084511 0.000000890 -0.000009087 16 6 0.000048715 0.000131947 -0.000023898 17 6 0.000072652 -0.000133833 -0.000031594 18 1 -0.000003212 0.000000847 -0.000014114 19 1 -0.000017208 -0.000017803 0.000027291 20 1 -0.000022728 0.000017437 0.000032008 21 1 -0.000009119 0.000000002 0.000010458 22 8 -0.000014357 0.000059311 -0.000021452 23 8 -0.000009512 -0.000058478 -0.000023601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133833 RMS 0.000039056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053889 RMS 0.000012658 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 --- -0.04030 0.00052 0.00092 0.00207 0.00373 Eigenvalues --- 0.00525 0.01372 0.01425 0.01478 0.01480 Eigenvalues --- 0.01791 0.01954 0.02286 0.02332 0.02499 Eigenvalues --- 0.02859 0.03064 0.03278 0.03283 0.03656 Eigenvalues --- 0.04010 0.04246 0.04684 0.04941 0.05223 Eigenvalues --- 0.05230 0.05355 0.05425 0.06079 0.06358 Eigenvalues --- 0.08154 0.08257 0.08776 0.09273 0.11103 Eigenvalues --- 0.11643 0.12034 0.12651 0.15398 0.16153 Eigenvalues --- 0.16858 0.18776 0.22887 0.23765 0.25385 Eigenvalues --- 0.25876 0.27423 0.28168 0.29652 0.30199 Eigenvalues --- 0.30796 0.31873 0.33140 0.33765 0.34977 Eigenvalues --- 0.34997 0.35867 0.35956 0.38581 0.38712 Eigenvalues --- 0.40516 0.40818 0.43026 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D95 1 0.56780 0.56342 -0.17114 0.16914 0.14394 D98 R23 D87 D85 D11 1 -0.14206 -0.13249 -0.11706 0.11448 -0.10580 RFO step: Lambda0=2.414820345D-07 Lambda=-1.12119417D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150137 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65869 0.00003 0.00000 -0.00007 -0.00007 2.65862 R2 2.62079 -0.00004 0.00000 0.00001 0.00002 2.62081 R3 2.05509 0.00000 0.00000 0.00001 0.00001 2.05511 R4 2.62073 -0.00003 0.00000 0.00040 0.00040 2.62113 R5 2.05510 0.00000 0.00000 -0.00002 -0.00002 2.05508 R6 2.86272 -0.00001 0.00000 0.00007 0.00007 2.86279 R7 2.05679 0.00000 0.00000 0.00000 0.00000 2.05679 R8 4.37046 0.00005 0.00000 -0.00494 -0.00494 4.36552 R9 2.94367 -0.00001 0.00000 -0.00009 -0.00010 2.94357 R10 2.07482 0.00000 0.00000 0.00000 0.00000 2.07482 R11 2.06892 0.00001 0.00000 -0.00003 -0.00003 2.06889 R12 2.86276 -0.00001 0.00000 -0.00021 -0.00021 2.86255 R13 2.07481 0.00000 0.00000 0.00005 0.00005 2.07486 R14 2.06891 0.00001 0.00000 0.00004 0.00004 2.06895 R15 2.05679 0.00000 0.00000 -0.00003 -0.00003 2.05677 R16 4.36946 0.00005 0.00000 0.00138 0.00138 4.37084 R17 4.42293 0.00001 0.00000 0.01171 0.01172 4.43465 R18 4.42298 0.00002 0.00000 0.01186 0.01186 4.43484 R19 2.07523 0.00000 0.00000 0.00004 0.00004 2.07527 R20 2.07682 0.00005 0.00000 0.00000 0.00000 2.07682 R21 2.69240 0.00002 0.00000 0.00044 0.00044 2.69284 R22 2.69243 0.00003 0.00000 0.00022 0.00022 2.69265 R23 2.62608 -0.00005 0.00000 0.00004 0.00004 2.62611 R24 2.03489 -0.00001 0.00000 0.00007 0.00007 2.03496 R25 2.63211 0.00001 0.00000 0.00036 0.00036 2.63247 R26 2.03492 -0.00001 0.00000 -0.00009 -0.00009 2.03483 R27 2.63221 0.00001 0.00000 -0.00031 -0.00031 2.63190 A1 2.06731 0.00000 0.00000 0.00011 0.00011 2.06742 A2 2.09113 0.00000 0.00000 0.00006 0.00006 2.09119 A3 2.09916 0.00000 0.00000 -0.00005 -0.00005 2.09911 A4 2.06738 -0.00001 0.00000 -0.00036 -0.00036 2.06702 A5 2.09111 0.00001 0.00000 0.00013 0.00013 2.09125 A6 2.09913 0.00000 0.00000 0.00016 0.00016 2.09929 A7 2.09837 0.00000 0.00000 -0.00069 -0.00069 2.09768 A8 2.08006 0.00000 0.00000 0.00004 0.00004 2.08010 A9 1.72873 0.00000 0.00000 0.00067 0.00067 1.72940 A10 2.01691 0.00000 0.00000 -0.00014 -0.00014 2.01678 A11 1.63492 0.00000 0.00000 0.00155 0.00155 1.63647 A12 1.74026 -0.00001 0.00000 -0.00046 -0.00046 1.73979 A13 1.96747 0.00000 0.00000 -0.00002 -0.00002 1.96745 A14 1.87895 -0.00001 0.00000 -0.00038 -0.00038 1.87857 A15 1.90996 0.00001 0.00000 0.00065 0.00066 1.91062 A16 1.90782 0.00000 0.00000 -0.00008 -0.00008 1.90774 A17 1.94966 -0.00001 0.00000 -0.00020 -0.00020 1.94946 A18 1.84459 0.00000 0.00000 0.00001 0.00001 1.84460 A19 1.96747 0.00000 0.00000 -0.00010 -0.00009 1.96738 A20 1.90783 0.00000 0.00000 -0.00012 -0.00012 1.90771 A21 1.94966 -0.00001 0.00000 -0.00015 -0.00016 1.94950 A22 1.87892 -0.00001 0.00000 -0.00013 -0.00014 1.87879 A23 1.90996 0.00001 0.00000 0.00064 0.00064 1.91060 A24 1.84461 0.00000 0.00000 -0.00015 -0.00015 1.84446 A25 2.09827 0.00000 0.00000 -0.00002 -0.00003 2.09824 A26 2.08002 0.00000 0.00000 0.00028 0.00028 2.08030 A27 1.72893 0.00000 0.00000 -0.00060 -0.00060 1.72833 A28 2.01687 0.00000 0.00000 0.00017 0.00017 2.01704 A29 1.63513 0.00000 0.00000 0.00015 0.00015 1.63528 A30 1.74026 -0.00001 0.00000 -0.00050 -0.00050 1.73976 A31 2.15479 0.00001 0.00000 0.00068 0.00067 2.15547 A32 2.15482 0.00001 0.00000 0.00031 0.00031 2.15513 A33 1.91948 0.00002 0.00000 0.00013 0.00013 1.91961 A34 1.91693 0.00000 0.00000 -0.00011 -0.00011 1.91683 A35 1.91691 0.00000 0.00000 0.00006 0.00006 1.91697 A36 1.91822 -0.00001 0.00000 -0.00017 -0.00017 1.91805 A37 1.91819 -0.00001 0.00000 0.00004 0.00004 1.91823 A38 1.87361 0.00000 0.00000 0.00004 0.00004 1.87365 A39 1.86432 0.00000 0.00000 0.00077 0.00077 1.86509 A40 1.54442 -0.00002 0.00000 0.00064 0.00064 1.54506 A41 1.86321 0.00000 0.00000 0.00076 0.00076 1.86397 A42 2.21615 0.00001 0.00000 -0.00058 -0.00058 2.21557 A43 1.90215 0.00001 0.00000 -0.00023 -0.00023 1.90192 A44 1.99822 -0.00002 0.00000 -0.00052 -0.00052 1.99770 A45 1.86454 0.00000 0.00000 -0.00063 -0.00063 1.86391 A46 1.54474 -0.00002 0.00000 -0.00145 -0.00145 1.54330 A47 1.86326 0.00000 0.00000 0.00042 0.00042 1.86368 A48 2.21599 0.00001 0.00000 0.00046 0.00046 2.21645 A49 1.90204 0.00002 0.00000 0.00045 0.00044 1.90248 A50 1.99812 -0.00002 0.00000 0.00016 0.00016 1.99828 A51 1.06058 -0.00001 0.00000 -0.00332 -0.00332 1.05726 A52 1.82296 0.00001 0.00000 -0.00141 -0.00141 1.82154 A53 1.82291 0.00001 0.00000 -0.00108 -0.00108 1.82183 A54 1.86593 -0.00001 0.00000 0.00005 0.00005 1.86598 A55 1.86591 -0.00001 0.00000 0.00017 0.00017 1.86608 D1 0.00013 0.00000 0.00000 -0.00084 -0.00085 -0.00071 D2 -2.90122 0.00000 0.00000 -0.00056 -0.00056 -2.90177 D3 2.90135 0.00000 0.00000 -0.00030 -0.00030 2.90105 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 -0.60212 0.00000 0.00000 -0.00001 -0.00001 -0.60214 D6 2.99714 -0.00001 0.00000 -0.00110 -0.00110 2.99604 D7 1.13772 0.00000 0.00000 -0.00021 -0.00021 1.13750 D8 2.78099 0.00000 0.00000 -0.00058 -0.00058 2.78041 D9 0.09707 -0.00001 0.00000 -0.00166 -0.00166 0.09540 D10 -1.76236 0.00000 0.00000 -0.00078 -0.00078 -1.76314 D11 0.60183 0.00000 0.00000 0.00196 0.00196 0.60379 D12 -2.99697 0.00001 0.00000 0.00001 0.00001 -2.99697 D13 -1.13766 0.00000 0.00000 -0.00011 -0.00011 -1.13777 D14 -2.78115 0.00000 0.00000 0.00167 0.00167 -2.77948 D15 -0.09676 0.00001 0.00000 -0.00029 -0.00029 -0.09705 D16 1.76255 0.00000 0.00000 -0.00040 -0.00040 1.76214 D17 -0.57000 0.00000 0.00000 -0.00231 -0.00231 -0.57230 D18 1.53548 0.00000 0.00000 -0.00267 -0.00267 1.53281 D19 -2.75096 0.00000 0.00000 -0.00253 -0.00253 -2.75349 D20 3.01303 -0.00001 0.00000 -0.00047 -0.00047 3.01256 D21 -1.16468 -0.00001 0.00000 -0.00084 -0.00084 -1.16551 D22 0.83207 -0.00001 0.00000 -0.00070 -0.00069 0.83137 D23 1.22243 0.00000 0.00000 -0.00071 -0.00071 1.22172 D24 -2.95528 0.00000 0.00000 -0.00107 -0.00107 -2.95636 D25 -0.95854 0.00000 0.00000 -0.00093 -0.00093 -0.95947 D26 0.98581 0.00000 0.00000 0.00024 0.00024 0.98606 D27 -1.25450 0.00000 0.00000 0.00047 0.00047 -1.25403 D28 3.01880 0.00002 0.00000 0.00072 0.00073 3.01953 D29 -1.13307 0.00000 0.00000 0.00048 0.00049 -1.13259 D30 2.90981 -0.00001 0.00000 0.00071 0.00071 2.91052 D31 0.89992 0.00002 0.00000 0.00097 0.00097 0.90089 D32 3.11297 0.00000 0.00000 0.00035 0.00035 3.11333 D33 0.87267 -0.00001 0.00000 0.00058 0.00058 0.87325 D34 -1.13722 0.00002 0.00000 0.00084 0.00084 -1.13638 D35 -0.00021 0.00000 0.00000 0.00146 0.00146 0.00125 D36 2.08863 -0.00001 0.00000 0.00115 0.00115 2.08977 D37 -2.15936 -0.00001 0.00000 0.00080 0.00080 -2.15856 D38 -2.08908 0.00001 0.00000 0.00200 0.00200 -2.08708 D39 -0.00024 0.00000 0.00000 0.00169 0.00169 0.00145 D40 2.03495 0.00000 0.00000 0.00134 0.00134 2.03629 D41 2.15894 0.00001 0.00000 0.00216 0.00216 2.16110 D42 -2.03541 0.00000 0.00000 0.00184 0.00185 -2.03356 D43 -0.00021 0.00000 0.00000 0.00150 0.00150 0.00129 D44 1.77775 -0.00001 0.00000 -0.00464 -0.00464 1.77311 D45 -0.41351 -0.00001 0.00000 -0.00496 -0.00496 -0.41846 D46 -2.48666 -0.00001 0.00000 -0.00476 -0.00476 -2.49142 D47 0.57040 0.00000 0.00000 -0.00041 -0.00041 0.56999 D48 -3.01308 0.00001 0.00000 0.00067 0.00067 -3.01241 D49 -1.22237 0.00000 0.00000 0.00021 0.00021 -1.22216 D50 -1.53507 0.00000 0.00000 -0.00011 -0.00011 -1.53518 D51 1.16463 0.00001 0.00000 0.00097 0.00097 1.16560 D52 2.95534 0.00000 0.00000 0.00051 0.00051 2.95585 D53 2.75136 0.00000 0.00000 -0.00019 -0.00019 2.75117 D54 -0.83212 0.00001 0.00000 0.00089 0.00089 -0.83123 D55 0.95859 0.00000 0.00000 0.00043 0.00043 0.95902 D56 0.41384 0.00001 0.00000 0.00266 0.00266 0.41651 D57 -1.77741 0.00001 0.00000 0.00242 0.00242 -1.77499 D58 2.48702 0.00001 0.00000 0.00235 0.00235 2.48936 D59 -0.98586 0.00000 0.00000 0.00005 0.00005 -0.98581 D60 1.25444 0.00000 0.00000 -0.00011 -0.00011 1.25432 D61 -3.01886 -0.00002 0.00000 -0.00036 -0.00036 -3.01922 D62 1.13300 0.00000 0.00000 -0.00004 -0.00004 1.13296 D63 -2.90988 0.00001 0.00000 -0.00021 -0.00021 -2.91009 D64 -0.90000 -0.00002 0.00000 -0.00045 -0.00045 -0.90045 D65 -3.11304 0.00000 0.00000 0.00009 0.00009 -3.11296 D66 -0.87274 0.00001 0.00000 -0.00008 -0.00008 -0.87282 D67 1.13714 -0.00002 0.00000 -0.00032 -0.00032 1.13682 D68 -0.44782 -0.00001 0.00000 -0.00322 -0.00322 -0.45104 D69 1.27457 -0.00001 0.00000 -0.00432 -0.00431 1.27026 D70 0.44766 0.00001 0.00000 0.00424 0.00424 0.45191 D71 -1.27479 0.00001 0.00000 0.00589 0.00589 -1.26891 D72 2.59207 0.00000 0.00000 0.00179 0.00178 2.59386 D73 -2.59203 -0.00001 0.00000 -0.00208 -0.00207 -2.59410 D74 0.47960 0.00000 0.00000 0.00195 0.00194 0.48155 D75 1.57869 -0.00001 0.00000 -0.00192 -0.00192 1.57677 D76 -1.57869 0.00001 0.00000 0.00197 0.00197 -1.57672 D77 -0.47961 0.00000 0.00000 -0.00189 -0.00189 -0.48150 D78 2.24251 0.00000 0.00000 -0.00272 -0.00272 2.23979 D79 -1.92668 0.00002 0.00000 -0.00274 -0.00274 -1.92942 D80 0.15905 0.00000 0.00000 -0.00276 -0.00276 0.15629 D81 -2.24244 0.00000 0.00000 0.00230 0.00230 -2.24014 D82 1.92678 -0.00002 0.00000 0.00207 0.00207 1.92886 D83 -0.15896 0.00000 0.00000 0.00223 0.00223 -0.15673 D84 0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00006 D85 -1.76563 0.00002 0.00000 0.00217 0.00217 -1.76346 D86 2.00708 0.00001 0.00000 0.00031 0.00031 2.00739 D87 1.76511 -0.00002 0.00000 0.00115 0.00115 1.76626 D88 -0.00053 0.00000 0.00000 0.00339 0.00339 0.00286 D89 -2.51100 -0.00001 0.00000 0.00153 0.00153 -2.50947 D90 -2.00693 -0.00001 0.00000 -0.00125 -0.00125 -2.00818 D91 2.51061 0.00001 0.00000 0.00099 0.00099 2.51161 D92 0.00014 0.00000 0.00000 -0.00086 -0.00086 -0.00073 D93 -1.90843 -0.00001 0.00000 -0.00204 -0.00204 -1.91047 D94 0.09924 0.00000 0.00000 -0.00086 -0.00086 0.09838 D95 2.69689 0.00002 0.00000 -0.00297 -0.00297 2.69393 D96 1.90844 0.00001 0.00000 0.00194 0.00194 1.91038 D97 -0.09946 0.00000 0.00000 0.00224 0.00224 -0.09722 D98 -2.69652 -0.00002 0.00000 0.00054 0.00054 -2.69598 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009793 0.001800 NO RMS Displacement 0.001501 0.001200 NO Predicted change in Energy=-4.398852D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.245039 -0.030503 0.045787 2 6 0 -1.244749 -1.437385 0.045281 3 6 0 -0.299951 -2.097854 0.816661 4 6 0 0.145889 -1.512992 2.141106 5 6 0 0.145999 0.044678 2.141544 6 6 0 -0.301385 0.630201 0.818056 7 1 0 -1.812672 0.510384 -0.707821 8 1 0 -1.812138 -1.978012 -0.708673 9 1 0 -0.198407 -3.177387 0.722197 10 1 0 -0.544029 -1.876145 2.914164 11 1 0 -0.542772 0.407467 2.915828 12 1 0 -0.199801 1.709727 0.723684 13 1 0 1.128303 0.449318 2.406172 14 1 0 1.127782 -1.917866 2.406768 15 6 0 3.302448 -0.734684 1.040158 16 6 0 1.611228 -1.429024 -0.295438 17 6 0 1.612069 -0.039346 -0.295562 18 1 0 4.379636 -0.734769 0.826429 19 1 0 1.330692 -2.076137 -1.109170 20 1 0 1.330193 0.608679 -1.108012 21 1 0 3.135017 -0.734687 2.126334 22 8 0 2.693836 0.413599 0.455667 23 8 0 2.693440 -1.882496 0.455395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406882 0.000000 3 C 2.400287 1.387043 0.000000 4 C 2.919386 2.516361 1.514923 0.000000 5 C 2.516512 2.919761 2.558247 1.557670 0.000000 6 C 1.386871 2.400422 2.728055 2.558083 1.514797 7 H 1.087516 2.164140 3.378650 4.005795 3.488861 8 H 2.164163 1.087500 2.151213 3.488747 4.006159 9 H 3.384649 2.140247 1.088406 2.214058 3.537635 10 H 3.482154 2.985634 2.123264 1.097947 2.182347 11 H 2.986994 3.483717 3.277513 2.182340 1.097970 12 H 2.140203 3.384739 3.810033 3.537585 2.214112 13 H 3.381478 3.842502 3.324836 2.210442 1.094844 14 H 3.842739 3.381772 2.144587 1.094811 2.210389 15 C 4.707896 4.707501 3.858169 3.432450 3.432729 16 C 3.198524 2.876242 2.310131 2.844471 3.202745 17 C 2.877440 3.198764 3.021641 3.202915 2.845331 18 H 5.722094 5.721675 4.874077 4.500957 4.501194 19 H 3.486106 2.893727 2.523548 3.505023 4.058139 20 H 2.893376 3.485224 3.699602 4.057195 3.504287 21 H 4.899942 4.899685 3.920774 3.088828 3.088991 22 O 3.984967 4.371156 3.924344 3.611716 3.077297 23 O 4.371415 3.984426 3.022794 3.077039 3.612001 6 7 8 9 10 6 C 0.000000 7 H 2.150964 0.000000 8 H 3.378764 2.488395 0.000000 9 H 3.810186 4.272056 2.467796 0.000000 10 H 3.276326 4.519265 3.839717 2.572432 0.000000 11 H 2.123329 3.841103 4.520930 4.216845 2.283612 12 H 1.088395 2.467587 4.272084 4.887115 4.216062 13 H 2.144490 4.283692 4.923452 4.212947 2.909042 14 H 3.325532 4.923751 4.284007 2.486554 1.747610 15 C 3.860033 5.547078 5.546464 4.280641 4.428343 16 C 3.022973 3.956571 3.491645 2.714247 3.891863 17 C 2.312951 3.492994 3.956548 3.763105 4.280763 18 H 4.875979 6.499924 6.499250 5.189964 5.468441 19 H 3.701640 4.090465 3.169764 2.627699 4.443174 20 H 2.524331 3.169766 4.089582 4.474436 5.085761 21 H 3.922163 5.836288 5.835877 4.364642 3.931791 22 O 3.024829 4.655286 5.232522 4.618581 4.665930 23 O 3.926085 5.232971 4.654504 3.179734 4.065316 11 12 13 14 15 11 H 0.000000 12 H 2.572743 0.000000 13 H 1.747567 2.486615 0.000000 14 H 2.908103 4.213630 2.367184 0.000000 15 C 4.428133 4.282646 2.827501 2.827847 0.000000 16 C 4.280730 3.764332 3.325670 2.788298 2.264100 17 C 3.893072 2.716799 2.787865 3.326553 2.263852 18 H 5.468125 5.192048 3.803790 3.804174 1.098186 19 H 5.087117 4.475995 4.333187 3.525343 3.210441 20 H 4.442947 2.628365 3.523584 4.333368 3.210771 21 H 3.931150 4.366188 2.346716 2.346816 1.099006 22 O 4.065472 3.181968 2.501328 3.419803 1.424988 23 O 4.665911 4.620270 3.419436 2.502078 1.424890 16 17 18 19 20 16 C 0.000000 17 C 1.389678 0.000000 18 H 3.066701 3.066253 0.000000 19 H 1.076855 2.211255 3.852515 0.000000 20 H 2.211671 1.076785 3.853053 2.684816 0.000000 21 H 2.944319 2.944224 1.799675 3.939996 3.939926 22 O 2.265272 1.392740 2.073194 3.241244 2.083908 23 O 1.393043 2.265061 2.073210 2.083853 3.241703 21 22 23 21 H 0.000000 22 O 2.074688 0.000000 23 O 2.074728 2.296095 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 -2.110659 0.702077 -0.723844 2 6 0 -2.109898 -0.704803 -0.722574 3 6 0 -1.190181 -1.363969 0.079617 4 6 0 -0.787349 -0.777297 1.416977 5 6 0 -0.787757 0.780372 1.415463 6 6 0 -1.192541 1.364085 0.077539 7 1 0 -2.653941 1.241819 -1.495994 8 1 0 -2.652575 -1.246575 -1.493704 9 1 0 -1.085302 -2.443582 -0.010178 10 1 0 -1.501652 -1.139738 2.167906 11 1 0 -1.501188 1.143874 2.166743 12 1 0 -1.088324 2.443530 -0.014873 13 1 0 0.185398 1.185699 1.711033 14 1 0 0.185624 -1.181483 1.714583 15 6 0 2.402728 0.000788 0.417124 16 6 0 0.755555 -0.695828 -0.971291 17 6 0 0.755950 0.693849 -0.973133 18 1 0 3.486231 0.000829 0.238145 19 1 0 0.501540 -1.344055 -1.792810 20 1 0 0.500136 1.340759 -1.795039 21 1 0 2.200455 0.002077 1.497354 22 8 0 1.812854 1.148121 -0.188076 23 8 0 1.813210 -1.147972 -0.185478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116423 1.0146720 0.9502158 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8550707405 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\zz transition states\exercise 2\cyclohexadiene_13dioxole_exo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000630 0.000164 -0.000148 Ang= 0.08 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506564907 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039911 -0.000020996 -0.000011312 2 6 0.000031335 0.000010800 0.000004530 3 6 -0.000027658 0.000021216 0.000006956 4 6 -0.000006860 -0.000009296 -0.000001124 5 6 -0.000009064 0.000003363 0.000025994 6 6 0.000058006 0.000000628 -0.000016801 7 1 -0.000000849 -0.000002342 0.000000421 8 1 0.000002104 -0.000000161 -0.000002884 9 1 0.000007467 0.000001595 -0.000010197 10 1 0.000003320 0.000000721 0.000002389 11 1 0.000004892 -0.000002417 -0.000000448 12 1 -0.000015678 0.000002620 0.000004209 13 1 0.000006469 0.000004813 -0.000013448 14 1 0.000019020 -0.000007070 -0.000005628 15 6 -0.000049575 -0.000004167 -0.000040226 16 6 0.000058489 -0.000033811 -0.000003208 17 6 -0.000069126 0.000042285 0.000037222 18 1 -0.000000531 -0.000004706 -0.000004340 19 1 -0.000012391 -0.000001726 0.000010792 20 1 0.000018369 0.000002182 -0.000015060 21 1 -0.000015442 0.000000242 -0.000005277 22 8 0.000032518 -0.000058011 0.000014385 23 8 0.000005095 0.000054239 0.000023054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069126 RMS 0.000022899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050946 RMS 0.000007977 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 --- -0.03998 0.00051 0.00116 0.00209 0.00378 Eigenvalues --- 0.00538 0.01372 0.01427 0.01474 0.01480 Eigenvalues --- 0.01779 0.01956 0.02287 0.02329 0.02501 Eigenvalues --- 0.02858 0.03065 0.03281 0.03285 0.03657 Eigenvalues --- 0.04016 0.04246 0.04684 0.04934 0.05223 Eigenvalues --- 0.05231 0.05355 0.05419 0.06065 0.06359 Eigenvalues --- 0.08154 0.08261 0.08778 0.09277 0.11104 Eigenvalues --- 0.11644 0.12035 0.12652 0.15399 0.16157 Eigenvalues --- 0.16859 0.18782 0.22888 0.23766 0.25387 Eigenvalues --- 0.25875 0.27420 0.28170 0.29652 0.30200 Eigenvalues --- 0.30796 0.31874 0.33141 0.33768 0.34977 Eigenvalues --- 0.34997 0.35867 0.35956 0.38581 0.38712 Eigenvalues --- 0.40519 0.40820 0.43026 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D95 1 0.56889 0.56242 -0.17113 0.16858 0.14803 D98 R23 D87 D85 D11 1 -0.14556 -0.13236 -0.11702 0.11397 -0.10653 RFO step: Lambda0=1.522042028D-08 Lambda=-4.76394490D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088028 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65862 -0.00001 0.00000 0.00000 0.00000 2.65862 R2 2.62081 0.00003 0.00000 0.00036 0.00036 2.62117 R3 2.05511 0.00000 0.00000 -0.00004 -0.00004 2.05507 R4 2.62113 -0.00001 0.00000 -0.00042 -0.00042 2.62071 R5 2.05508 0.00000 0.00000 0.00004 0.00004 2.05511 R6 2.86279 -0.00001 0.00000 -0.00028 -0.00028 2.86251 R7 2.05679 0.00000 0.00000 -0.00002 -0.00002 2.05677 R8 4.36552 -0.00001 0.00000 0.00641 0.00641 4.37193 R9 2.94357 0.00000 0.00000 0.00003 0.00003 2.94360 R10 2.07482 0.00000 0.00000 0.00005 0.00005 2.07487 R11 2.06889 0.00001 0.00000 0.00010 0.00010 2.06899 R12 2.86255 0.00001 0.00000 0.00029 0.00029 2.86284 R13 2.07486 0.00000 0.00000 -0.00006 -0.00006 2.07480 R14 2.06895 0.00000 0.00000 -0.00005 -0.00005 2.06890 R15 2.05677 0.00000 0.00000 0.00003 0.00003 2.05680 R16 4.37084 -0.00002 0.00000 -0.00607 -0.00607 4.36478 R17 4.43465 0.00000 0.00000 0.00114 0.00114 4.43580 R18 4.43484 -0.00001 0.00000 0.00102 0.00102 4.43586 R19 2.07527 0.00000 0.00000 0.00003 0.00003 2.07530 R20 2.07682 -0.00001 0.00000 -0.00002 -0.00002 2.07680 R21 2.69284 -0.00004 0.00000 -0.00036 -0.00036 2.69248 R22 2.69265 -0.00005 0.00000 0.00008 0.00008 2.69273 R23 2.62611 0.00001 0.00000 0.00000 0.00000 2.62611 R24 2.03496 0.00000 0.00000 -0.00016 -0.00016 2.03480 R25 2.63247 -0.00002 0.00000 -0.00072 -0.00072 2.63175 R26 2.03483 0.00001 0.00000 0.00016 0.00016 2.03498 R27 2.63190 -0.00001 0.00000 0.00065 0.00065 2.63255 A1 2.06742 -0.00001 0.00000 -0.00047 -0.00047 2.06695 A2 2.09119 0.00000 0.00000 0.00007 0.00007 2.09126 A3 2.09911 0.00001 0.00000 0.00020 0.00020 2.09931 A4 2.06702 0.00001 0.00000 0.00047 0.00047 2.06749 A5 2.09125 -0.00001 0.00000 -0.00007 -0.00007 2.09117 A6 2.09929 0.00000 0.00000 -0.00021 -0.00021 2.09907 A7 2.09768 0.00001 0.00000 0.00072 0.00071 2.09839 A8 2.08010 0.00000 0.00000 0.00021 0.00021 2.08031 A9 1.72940 0.00000 0.00000 -0.00129 -0.00129 1.72811 A10 2.01678 0.00000 0.00000 0.00033 0.00033 2.01710 A11 1.63647 0.00000 0.00000 -0.00139 -0.00139 1.63508 A12 1.73979 -0.00001 0.00000 -0.00012 -0.00011 1.73968 A13 1.96745 0.00000 0.00000 -0.00009 -0.00009 1.96736 A14 1.87857 0.00000 0.00000 0.00024 0.00024 1.87882 A15 1.91062 0.00000 0.00000 0.00001 0.00001 1.91063 A16 1.90774 0.00000 0.00000 -0.00004 -0.00004 1.90769 A17 1.94946 0.00000 0.00000 0.00005 0.00005 1.94951 A18 1.84460 0.00000 0.00000 -0.00016 -0.00016 1.84443 A19 1.96738 0.00000 0.00000 0.00007 0.00007 1.96745 A20 1.90771 0.00000 0.00000 0.00004 0.00004 1.90775 A21 1.94950 0.00000 0.00000 -0.00004 -0.00004 1.94946 A22 1.87879 0.00000 0.00000 -0.00021 -0.00021 1.87857 A23 1.91060 -0.00001 0.00000 -0.00001 -0.00001 1.91060 A24 1.84446 0.00000 0.00000 0.00015 0.00015 1.84461 A25 2.09824 0.00000 0.00000 -0.00059 -0.00059 2.09765 A26 2.08030 0.00000 0.00000 -0.00027 -0.00027 2.08003 A27 1.72833 0.00000 0.00000 0.00123 0.00123 1.72956 A28 2.01704 0.00000 0.00000 -0.00029 -0.00030 2.01674 A29 1.63528 0.00000 0.00000 0.00131 0.00131 1.63659 A30 1.73976 0.00001 0.00000 0.00005 0.00005 1.73981 A31 2.15547 -0.00001 0.00000 -0.00020 -0.00020 2.15527 A32 2.15513 -0.00001 0.00000 0.00043 0.00043 2.15556 A33 1.91961 0.00000 0.00000 -0.00001 -0.00001 1.91960 A34 1.91683 0.00000 0.00000 0.00017 0.00017 1.91700 A35 1.91697 -0.00001 0.00000 -0.00017 -0.00017 1.91680 A36 1.91805 0.00000 0.00000 0.00020 0.00020 1.91825 A37 1.91823 0.00000 0.00000 -0.00023 -0.00023 1.91800 A38 1.87365 0.00001 0.00000 0.00005 0.00005 1.87370 A39 1.86509 -0.00001 0.00000 -0.00141 -0.00141 1.86368 A40 1.54506 -0.00001 0.00000 -0.00218 -0.00218 1.54288 A41 1.86397 0.00001 0.00000 -0.00036 -0.00036 1.86361 A42 2.21557 0.00000 0.00000 0.00112 0.00111 2.21669 A43 1.90192 0.00000 0.00000 0.00066 0.00066 1.90258 A44 1.99770 0.00000 0.00000 0.00071 0.00070 1.99841 A45 1.86391 0.00000 0.00000 0.00138 0.00138 1.86529 A46 1.54330 0.00000 0.00000 0.00202 0.00202 1.54532 A47 1.86368 0.00002 0.00000 0.00035 0.00035 1.86403 A48 2.21645 0.00000 0.00000 -0.00097 -0.00097 2.21548 A49 1.90248 -0.00002 0.00000 -0.00071 -0.00071 1.90178 A50 1.99828 0.00001 0.00000 -0.00067 -0.00067 1.99761 A51 1.05726 0.00001 0.00000 -0.00027 -0.00027 1.05699 A52 1.82154 0.00000 0.00000 -0.00002 -0.00002 1.82153 A53 1.82183 0.00000 0.00000 -0.00058 -0.00058 1.82125 A54 1.86598 0.00001 0.00000 0.00017 0.00017 1.86614 A55 1.86608 0.00000 0.00000 -0.00008 -0.00008 1.86600 D1 -0.00071 0.00001 0.00000 0.00173 0.00173 0.00102 D2 -2.90177 0.00000 0.00000 0.00090 0.00090 -2.90087 D3 2.90105 0.00000 0.00000 0.00088 0.00088 2.90193 D4 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D5 -0.60214 0.00000 0.00000 -0.00185 -0.00185 -0.60399 D6 2.99604 0.00000 0.00000 0.00105 0.00105 2.99710 D7 1.13750 0.00000 0.00000 0.00031 0.00031 1.13781 D8 2.78041 0.00000 0.00000 -0.00097 -0.00097 2.77943 D9 0.09540 0.00001 0.00000 0.00193 0.00193 0.09734 D10 -1.76314 0.00000 0.00000 0.00118 0.00118 -1.76195 D11 0.60379 -0.00001 0.00000 -0.00203 -0.00203 0.60176 D12 -2.99697 0.00000 0.00000 0.00111 0.00111 -2.99585 D13 -1.13777 -0.00001 0.00000 0.00023 0.00023 -1.13754 D14 -2.77948 0.00000 0.00000 -0.00118 -0.00118 -2.78066 D15 -0.09705 0.00000 0.00000 0.00197 0.00197 -0.09508 D16 1.76214 0.00000 0.00000 0.00108 0.00108 1.76323 D17 -0.57230 0.00000 0.00000 0.00270 0.00270 -0.56960 D18 1.53281 0.00000 0.00000 0.00275 0.00275 1.53556 D19 -2.75349 0.00000 0.00000 0.00270 0.00270 -2.75079 D20 3.01256 0.00000 0.00000 -0.00030 -0.00030 3.01226 D21 -1.16551 0.00000 0.00000 -0.00024 -0.00025 -1.16576 D22 0.83137 0.00000 0.00000 -0.00030 -0.00030 0.83107 D23 1.22172 0.00000 0.00000 0.00048 0.00047 1.22219 D24 -2.95636 0.00000 0.00000 0.00053 0.00053 -2.95583 D25 -0.95947 0.00000 0.00000 0.00047 0.00047 -0.95900 D26 0.98606 0.00000 0.00000 -0.00025 -0.00025 0.98581 D27 -1.25403 0.00000 0.00000 -0.00035 -0.00035 -1.25438 D28 3.01953 0.00000 0.00000 -0.00035 -0.00035 3.01918 D29 -1.13259 -0.00001 0.00000 -0.00044 -0.00044 -1.13303 D30 2.91052 -0.00001 0.00000 -0.00054 -0.00055 2.90997 D31 0.90089 -0.00001 0.00000 -0.00055 -0.00055 0.90034 D32 3.11333 0.00000 0.00000 -0.00045 -0.00045 3.11288 D33 0.87325 0.00000 0.00000 -0.00055 -0.00055 0.87269 D34 -1.13638 -0.00001 0.00000 -0.00056 -0.00055 -1.13694 D35 0.00125 0.00000 0.00000 -0.00279 -0.00279 -0.00154 D36 2.08977 0.00000 0.00000 -0.00299 -0.00299 2.08679 D37 -2.15856 0.00001 0.00000 -0.00280 -0.00280 -2.16137 D38 -2.08708 0.00000 0.00000 -0.00301 -0.00301 -2.09009 D39 0.00145 0.00000 0.00000 -0.00321 -0.00321 -0.00176 D40 2.03629 0.00000 0.00000 -0.00302 -0.00302 2.03327 D41 2.16110 -0.00001 0.00000 -0.00281 -0.00281 2.15829 D42 -2.03356 0.00000 0.00000 -0.00301 -0.00301 -2.03657 D43 0.00129 0.00000 0.00000 -0.00282 -0.00282 -0.00153 D44 1.77311 0.00000 0.00000 0.00203 0.00203 1.77514 D45 -0.41846 0.00000 0.00000 0.00211 0.00211 -0.41636 D46 -2.49142 0.00000 0.00000 0.00223 0.00223 -2.48919 D47 0.56999 0.00000 0.00000 0.00253 0.00253 0.57252 D48 -3.01241 -0.00001 0.00000 -0.00027 -0.00027 -3.01268 D49 -1.22216 0.00000 0.00000 0.00040 0.00040 -1.22176 D50 -1.53518 0.00000 0.00000 0.00258 0.00258 -1.53260 D51 1.16560 0.00000 0.00000 -0.00021 -0.00021 1.16539 D52 2.95585 0.00000 0.00000 0.00045 0.00045 2.95631 D53 2.75117 0.00000 0.00000 0.00252 0.00252 2.75369 D54 -0.83123 -0.00001 0.00000 -0.00027 -0.00027 -0.83150 D55 0.95902 0.00000 0.00000 0.00040 0.00040 0.95941 D56 0.41651 0.00000 0.00000 0.00224 0.00224 0.41875 D57 -1.77499 0.00000 0.00000 0.00219 0.00219 -1.77281 D58 2.48936 0.00000 0.00000 0.00236 0.00236 2.49172 D59 -0.98581 0.00000 0.00000 -0.00028 -0.00028 -0.98609 D60 1.25432 0.00000 0.00000 -0.00030 -0.00030 1.25403 D61 -3.01922 0.00001 0.00000 -0.00031 -0.00031 -3.01954 D62 1.13296 0.00000 0.00000 -0.00038 -0.00038 1.13258 D63 -2.91009 0.00000 0.00000 -0.00040 -0.00040 -2.91049 D64 -0.90045 0.00001 0.00000 -0.00041 -0.00041 -0.90087 D65 -3.11296 0.00000 0.00000 -0.00039 -0.00039 -3.11334 D66 -0.87282 0.00000 0.00000 -0.00040 -0.00040 -0.87322 D67 1.13682 0.00001 0.00000 -0.00041 -0.00041 1.13640 D68 -0.45104 0.00000 0.00000 -0.00100 -0.00100 -0.45204 D69 1.27026 0.00000 0.00000 -0.00171 -0.00171 1.26854 D70 0.45191 0.00000 0.00000 -0.00093 -0.00093 0.45097 D71 -1.26891 0.00000 0.00000 -0.00118 -0.00118 -1.27008 D72 2.59386 0.00000 0.00000 0.00047 0.00047 2.59433 D73 -2.59410 0.00001 0.00000 0.00010 0.00010 -2.59400 D74 0.48155 0.00001 0.00000 0.00014 0.00014 0.48169 D75 1.57677 0.00001 0.00000 -0.00023 -0.00023 1.57654 D76 -1.57672 -0.00001 0.00000 0.00010 0.00010 -1.57662 D77 -0.48150 0.00000 0.00000 -0.00027 -0.00027 -0.48177 D78 2.23979 0.00000 0.00000 -0.00001 0.00000 2.23978 D79 -1.92942 0.00000 0.00000 0.00021 0.00021 -1.92920 D80 0.15629 0.00000 0.00000 0.00008 0.00008 0.15636 D81 -2.24014 0.00000 0.00000 0.00085 0.00085 -2.23929 D82 1.92886 0.00001 0.00000 0.00112 0.00112 1.92998 D83 -0.15673 0.00000 0.00000 0.00099 0.00099 -0.15574 D84 -0.00006 0.00000 0.00000 0.00013 0.00013 0.00007 D85 -1.76346 0.00000 0.00000 -0.00327 -0.00327 -1.76673 D86 2.00739 0.00001 0.00000 0.00091 0.00091 2.00830 D87 1.76626 -0.00001 0.00000 -0.00343 -0.00343 1.76283 D88 0.00286 -0.00002 0.00000 -0.00683 -0.00683 -0.00396 D89 -2.50947 0.00000 0.00000 -0.00265 -0.00265 -2.51212 D90 -2.00818 0.00000 0.00000 0.00096 0.00096 -2.00722 D91 2.51161 -0.00001 0.00000 -0.00244 -0.00244 2.50917 D92 -0.00073 0.00001 0.00000 0.00174 0.00174 0.00101 D93 -1.91047 0.00000 0.00000 -0.00017 -0.00017 -1.91063 D94 0.09838 -0.00001 0.00000 -0.00168 -0.00168 0.09670 D95 2.69393 0.00000 0.00000 0.00227 0.00227 2.69620 D96 1.91038 0.00000 0.00000 0.00035 0.00035 1.91073 D97 -0.09722 -0.00001 0.00000 -0.00110 -0.00110 -0.09832 D98 -2.69598 0.00001 0.00000 0.00262 0.00262 -2.69337 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003639 0.001800 NO RMS Displacement 0.000880 0.001200 YES Predicted change in Energy=-2.305916D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244663 -0.030379 0.045504 2 6 0 -1.245153 -1.437258 0.045443 3 6 0 -0.301862 -2.098474 0.817626 4 6 0 0.145795 -1.513568 2.141271 5 6 0 0.145890 0.044119 2.141451 6 6 0 -0.299686 0.629570 0.817147 7 1 0 -1.811893 0.510641 -0.708283 8 1 0 -1.812769 -1.977751 -0.708466 9 1 0 -0.200333 -3.177954 0.722673 10 1 0 -0.542899 -1.876563 2.915531 11 1 0 -0.544088 0.407063 2.914544 12 1 0 -0.198079 1.709146 0.723197 13 1 0 1.127807 0.448763 2.407391 14 1 0 1.128093 -1.918456 2.405617 15 6 0 3.302593 -0.733815 1.040044 16 6 0 1.612188 -1.428435 -0.295862 17 6 0 1.611187 -0.038760 -0.294967 18 1 0 4.379718 -0.733718 0.825925 19 1 0 1.329973 -2.076233 -1.108355 20 1 0 1.330980 0.608702 -1.108552 21 1 0 3.135570 -0.734359 2.126273 22 8 0 2.693476 0.414248 0.456110 23 8 0 2.693746 -1.881767 0.455292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406880 0.000000 3 C 2.400430 1.386820 0.000000 4 C 2.919839 2.516555 1.514776 0.000000 5 C 2.516382 2.919371 2.558065 1.557688 0.000000 6 C 1.387063 2.400252 2.728044 2.558280 1.514949 7 H 1.087496 2.164165 3.378769 4.006236 3.488773 8 H 2.164133 1.087520 2.150901 3.488902 4.005787 9 H 3.384732 2.140166 1.088394 2.214137 3.537592 10 H 3.483952 2.987231 2.123334 1.097972 2.182350 11 H 2.985557 3.482061 3.276195 2.182364 1.097939 12 H 2.140222 3.384608 3.810204 3.537664 2.214062 13 H 3.381819 3.842761 3.325616 2.210410 1.094816 14 H 3.842518 3.381460 2.144503 1.094863 2.210478 15 C 4.707597 4.708084 3.860551 3.433088 3.432645 16 C 3.198858 2.877667 2.313524 2.845553 3.202958 17 C 2.876086 3.198492 3.023250 3.202763 2.844309 18 H 5.721661 5.722175 4.876455 4.501601 4.501215 19 H 3.485062 2.893235 2.524437 3.504131 4.056991 20 H 2.893823 3.486276 3.702045 4.058331 3.505098 21 H 4.900166 4.900474 3.922920 3.089684 3.089409 22 O 3.984374 4.371444 3.926387 3.612053 3.076941 23 O 4.371113 3.985033 3.025212 3.077361 3.611612 6 7 8 9 10 6 C 0.000000 7 H 2.151244 0.000000 8 H 3.378614 2.488392 0.000000 9 H 3.809991 4.272060 2.467508 0.000000 10 H 3.277662 4.521185 3.841375 2.572858 0.000000 11 H 2.123280 3.839653 4.519191 4.216018 2.283626 12 H 1.088409 2.467781 4.272012 4.887100 4.216934 13 H 2.144599 4.284050 4.923771 4.213705 2.908025 14 H 3.324790 4.923455 4.283655 2.486634 1.747565 15 C 3.858098 5.546466 5.547215 4.283109 4.428446 16 C 3.021496 3.956569 3.493182 2.717252 3.893362 17 C 2.309740 3.491439 3.956531 3.764536 4.280760 18 H 4.873957 6.499098 6.499913 5.192476 5.468520 19 H 3.699285 4.089413 3.169612 2.628362 4.442879 20 H 2.523455 3.169777 4.090595 4.476278 5.087358 21 H 3.921110 5.836277 5.836765 4.366863 3.931754 22 O 3.022538 4.654402 5.232986 4.620508 4.665907 23 O 3.924078 5.232428 4.655343 3.182339 4.065547 11 12 13 14 15 11 H 0.000000 12 H 2.572381 0.000000 13 H 1.747620 2.486573 0.000000 14 H 2.909164 4.212929 2.367221 0.000000 15 C 4.428578 4.280556 2.828042 2.827829 0.000000 16 C 4.280804 3.762972 3.326571 2.787913 2.263760 17 C 3.891649 2.713904 2.788203 3.325627 2.264114 18 H 5.468782 5.189833 3.804500 3.804221 1.098201 19 H 5.085526 4.474217 4.333237 3.523301 3.210752 20 H 4.443179 2.627604 3.525438 4.333253 3.210308 21 H 3.932441 4.364923 2.347322 2.347356 1.098995 22 O 4.065190 3.179495 2.502001 3.419431 1.424798 23 O 4.665858 4.618342 3.419683 2.501276 1.424930 16 17 18 19 20 16 C 0.000000 17 C 1.389676 0.000000 18 H 3.065983 3.066615 0.000000 19 H 1.076769 2.211781 3.852885 0.000000 20 H 2.211215 1.076867 3.852155 2.684935 0.000000 21 H 2.944345 2.944488 1.799670 3.940002 3.940108 22 O 2.264978 1.393085 2.073161 3.241787 2.083837 23 O 1.392662 2.265281 2.073135 2.083910 3.241169 21 22 23 21 H 0.000000 22 O 2.074654 0.000000 23 O 2.074592 2.296015 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 -2.109798 0.705231 -0.722427 2 6 0 -2.110767 -0.701647 -0.724116 3 6 0 -1.193009 -1.364096 0.077229 4 6 0 -0.787928 -0.780861 1.415247 5 6 0 -0.787306 0.776825 1.417215 6 6 0 -1.189886 1.363946 0.079945 7 1 0 -2.652321 1.247320 -1.493437 8 1 0 -2.654042 -1.241069 -1.496499 9 1 0 -1.088849 -2.443505 -0.015649 10 1 0 -1.501277 -1.144473 2.166555 11 1 0 -1.501652 1.139153 2.168147 12 1 0 -1.084942 2.443589 -0.009453 13 1 0 0.185694 1.180795 1.715041 14 1 0 0.185228 -1.186421 1.710566 15 6 0 2.402901 -0.001056 0.416948 16 6 0 0.756071 -0.693519 -0.973395 17 6 0 0.755517 0.696154 -0.970941 18 1 0 3.486352 -0.001124 0.237560 19 1 0 0.499895 -1.340288 -1.795280 20 1 0 0.501827 1.344645 -1.792369 21 1 0 2.201051 -0.002768 1.497246 22 8 0 1.813261 1.147900 -0.184946 23 8 0 1.812771 -1.148113 -0.188386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9116792 1.0146348 0.9501837 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8536978910 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\zz transition states\exercise 2\cyclohexadiene_13dioxole_exo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001227 0.000003 0.000289 Ang= -0.14 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506564808 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048336 0.000000960 0.000011522 2 6 -0.000055995 0.000014687 -0.000013661 3 6 0.000071955 -0.000016594 -0.000016515 4 6 -0.000003707 0.000003952 0.000029082 5 6 -0.000000227 0.000005283 -0.000011859 6 6 -0.000051997 -0.000017068 0.000015819 7 1 0.000002722 0.000001215 -0.000003137 8 1 -0.000001677 0.000002433 0.000001818 9 1 -0.000020265 -0.000003485 0.000010149 10 1 0.000004316 0.000002192 -0.000000531 11 1 0.000000516 0.000000310 0.000002441 12 1 0.000013849 -0.000002621 -0.000010350 13 1 0.000016233 0.000003452 -0.000004973 14 1 -0.000001656 -0.000000302 -0.000019495 15 6 -0.000011275 0.000006322 -0.000005951 16 6 -0.000098240 -0.000021624 0.000033243 17 6 0.000087519 0.000009076 -0.000024712 18 1 0.000000133 0.000006969 -0.000000353 19 1 0.000022871 -0.000000466 -0.000020653 20 1 -0.000021073 -0.000000886 0.000016499 21 1 -0.000013527 0.000000003 0.000004949 22 8 -0.000014148 -0.000009698 0.000010216 23 8 0.000025337 0.000015890 -0.000003549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098240 RMS 0.000024259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036320 RMS 0.000006690 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 --- -0.03935 0.00069 0.00121 0.00216 0.00471 Eigenvalues --- 0.00540 0.01372 0.01418 0.01471 0.01480 Eigenvalues --- 0.01770 0.01965 0.02296 0.02326 0.02516 Eigenvalues --- 0.02856 0.03070 0.03281 0.03302 0.03663 Eigenvalues --- 0.04018 0.04247 0.04685 0.04929 0.05223 Eigenvalues --- 0.05231 0.05355 0.05414 0.06056 0.06359 Eigenvalues --- 0.08155 0.08264 0.08779 0.09282 0.11106 Eigenvalues --- 0.11644 0.12041 0.12658 0.15409 0.16159 Eigenvalues --- 0.16862 0.18788 0.22896 0.23775 0.25401 Eigenvalues --- 0.25874 0.27421 0.28172 0.29652 0.30200 Eigenvalues --- 0.30796 0.31875 0.33142 0.33772 0.34977 Eigenvalues --- 0.34997 0.35868 0.35956 0.38587 0.38712 Eigenvalues --- 0.40553 0.40821 0.43027 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D98 1 0.56544 0.56471 -0.17031 0.17029 -0.14874 D95 R23 D87 D85 D5 1 0.14864 -0.13187 -0.11534 0.11524 0.10632 RFO step: Lambda0=2.512479797D-09 Lambda=-5.04833642D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089643 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R2 2.62117 -0.00003 0.00000 -0.00024 -0.00023 2.62094 R3 2.05507 0.00000 0.00000 0.00002 0.00002 2.05509 R4 2.62071 0.00004 0.00000 0.00021 0.00021 2.62092 R5 2.05511 0.00000 0.00000 -0.00002 -0.00002 2.05509 R6 2.86251 0.00001 0.00000 0.00018 0.00018 2.86269 R7 2.05677 0.00000 0.00000 0.00001 0.00001 2.05678 R8 4.37193 -0.00001 0.00000 -0.00373 -0.00373 4.36820 R9 2.94360 0.00000 0.00000 0.00001 0.00001 2.94361 R10 2.07487 0.00000 0.00000 -0.00004 -0.00004 2.07483 R11 2.06899 0.00000 0.00000 -0.00004 -0.00004 2.06895 R12 2.86284 -0.00001 0.00000 -0.00015 -0.00015 2.86269 R13 2.07480 0.00000 0.00000 0.00002 0.00002 2.07483 R14 2.06890 0.00000 0.00000 0.00004 0.00004 2.06894 R15 2.05680 0.00000 0.00000 -0.00001 -0.00001 2.05678 R16 4.36478 0.00000 0.00000 0.00405 0.00405 4.36882 R17 4.43580 -0.00001 0.00000 -0.00636 -0.00636 4.42943 R18 4.43586 0.00000 0.00000 -0.00569 -0.00569 4.43017 R19 2.07530 0.00000 0.00000 -0.00007 -0.00007 2.07523 R20 2.07680 0.00000 0.00000 0.00005 0.00005 2.07685 R21 2.69248 -0.00001 0.00000 0.00008 0.00008 2.69256 R22 2.69273 0.00000 0.00000 -0.00019 -0.00019 2.69253 R23 2.62611 0.00001 0.00000 0.00003 0.00003 2.62613 R24 2.03480 0.00001 0.00000 0.00009 0.00009 2.03489 R25 2.63175 0.00001 0.00000 0.00040 0.00040 2.63215 R26 2.03498 -0.00001 0.00000 -0.00009 -0.00009 2.03489 R27 2.63255 -0.00001 0.00000 -0.00040 -0.00040 2.63215 A1 2.06695 0.00002 0.00000 0.00029 0.00029 2.06725 A2 2.09126 -0.00001 0.00000 -0.00004 -0.00004 2.09121 A3 2.09931 -0.00001 0.00000 -0.00013 -0.00013 2.09918 A4 2.06749 -0.00002 0.00000 -0.00027 -0.00027 2.06723 A5 2.09117 0.00001 0.00000 0.00004 0.00004 2.09121 A6 2.09907 0.00001 0.00000 0.00013 0.00013 2.09920 A7 2.09839 -0.00001 0.00000 -0.00039 -0.00039 2.09800 A8 2.08031 0.00000 0.00000 -0.00013 -0.00013 2.08018 A9 1.72811 0.00000 0.00000 0.00079 0.00079 1.72890 A10 2.01710 0.00000 0.00000 -0.00020 -0.00020 2.01690 A11 1.63508 0.00000 0.00000 0.00080 0.00080 1.63588 A12 1.73968 0.00001 0.00000 0.00003 0.00003 1.73971 A13 1.96736 0.00000 0.00000 0.00006 0.00006 1.96743 A14 1.87882 0.00000 0.00000 -0.00013 -0.00013 1.87869 A15 1.91063 0.00000 0.00000 -0.00008 -0.00008 1.91054 A16 1.90769 0.00000 0.00000 0.00002 0.00002 1.90771 A17 1.94951 0.00000 0.00000 0.00000 0.00000 1.94951 A18 1.84443 0.00000 0.00000 0.00013 0.00013 1.84456 A19 1.96745 0.00000 0.00000 -0.00005 -0.00005 1.96739 A20 1.90775 0.00000 0.00000 -0.00002 -0.00002 1.90773 A21 1.94946 0.00000 0.00000 0.00008 0.00007 1.94954 A22 1.87857 0.00000 0.00000 0.00024 0.00024 1.87882 A23 1.91060 0.00000 0.00000 -0.00017 -0.00017 1.91043 A24 1.84461 0.00000 0.00000 -0.00007 -0.00007 1.84454 A25 2.09765 0.00001 0.00000 0.00046 0.00046 2.09811 A26 2.08003 0.00000 0.00000 0.00012 0.00012 2.08014 A27 1.72956 0.00000 0.00000 -0.00075 -0.00075 1.72881 A28 2.01674 0.00000 0.00000 0.00017 0.00017 2.01691 A29 1.63659 0.00000 0.00000 -0.00102 -0.00102 1.63558 A30 1.73981 -0.00001 0.00000 0.00009 0.00009 1.73990 A31 2.15527 0.00000 0.00000 -0.00021 -0.00021 2.15506 A32 2.15556 0.00000 0.00000 -0.00089 -0.00089 2.15467 A33 1.91960 0.00000 0.00000 0.00006 0.00006 1.91966 A34 1.91700 0.00000 0.00000 -0.00010 -0.00010 1.91690 A35 1.91680 0.00000 0.00000 0.00010 0.00010 1.91690 A36 1.91825 0.00000 0.00000 -0.00012 -0.00012 1.91813 A37 1.91800 0.00000 0.00000 0.00012 0.00012 1.91812 A38 1.87370 0.00000 0.00000 -0.00008 -0.00008 1.87362 A39 1.86368 0.00001 0.00000 0.00083 0.00083 1.86451 A40 1.54288 0.00001 0.00000 0.00130 0.00130 1.54418 A41 1.86361 0.00001 0.00000 0.00027 0.00027 1.86388 A42 2.21669 0.00000 0.00000 -0.00061 -0.00062 2.21607 A43 1.90258 -0.00002 0.00000 -0.00043 -0.00043 1.90215 A44 1.99841 0.00000 0.00000 -0.00045 -0.00045 1.99796 A45 1.86529 -0.00001 0.00000 -0.00085 -0.00085 1.86445 A46 1.54532 -0.00001 0.00000 -0.00119 -0.00119 1.54413 A47 1.86403 0.00000 0.00000 -0.00007 -0.00007 1.86396 A48 2.21548 0.00000 0.00000 0.00065 0.00065 2.21613 A49 1.90178 0.00001 0.00000 0.00033 0.00033 1.90211 A50 1.99761 0.00000 0.00000 0.00036 0.00036 1.99797 A51 1.05699 0.00000 0.00000 0.00163 0.00163 1.05862 A52 1.82153 0.00000 0.00000 0.00116 0.00116 1.82269 A53 1.82125 0.00000 0.00000 0.00169 0.00169 1.82294 A54 1.86614 0.00000 0.00000 -0.00018 -0.00018 1.86596 A55 1.86600 0.00000 0.00000 -0.00005 -0.00005 1.86595 D1 0.00102 -0.00001 0.00000 -0.00098 -0.00098 0.00003 D2 -2.90087 -0.00001 0.00000 -0.00052 -0.00052 -2.90139 D3 2.90193 -0.00001 0.00000 -0.00045 -0.00045 2.90148 D4 0.00004 0.00000 0.00000 0.00002 0.00002 0.00006 D5 -0.60399 0.00001 0.00000 0.00129 0.00129 -0.60270 D6 2.99710 0.00000 0.00000 -0.00058 -0.00058 2.99651 D7 1.13781 0.00001 0.00000 -0.00026 -0.00026 1.13755 D8 2.77943 0.00000 0.00000 0.00074 0.00074 2.78018 D9 0.09734 -0.00001 0.00000 -0.00113 -0.00113 0.09620 D10 -1.76195 0.00000 0.00000 -0.00081 -0.00081 -1.76276 D11 0.60176 0.00000 0.00000 0.00110 0.00110 0.60286 D12 -2.99585 0.00000 0.00000 -0.00073 -0.00073 -2.99658 D13 -1.13754 0.00001 0.00000 -0.00024 -0.00024 -1.13778 D14 -2.78066 0.00000 0.00000 0.00062 0.00062 -2.78004 D15 -0.09508 -0.00001 0.00000 -0.00121 -0.00121 -0.09629 D16 1.76323 0.00000 0.00000 -0.00072 -0.00072 1.76251 D17 -0.56960 0.00000 0.00000 -0.00170 -0.00170 -0.57130 D18 1.53556 0.00000 0.00000 -0.00172 -0.00172 1.53384 D19 -2.75079 0.00000 0.00000 -0.00168 -0.00168 -2.75248 D20 3.01226 0.00001 0.00000 0.00005 0.00005 3.01231 D21 -1.16576 0.00001 0.00000 0.00002 0.00002 -1.16574 D22 0.83107 0.00001 0.00000 0.00006 0.00006 0.83113 D23 1.22219 0.00000 0.00000 -0.00036 -0.00036 1.22184 D24 -2.95583 0.00000 0.00000 -0.00038 -0.00038 -2.95621 D25 -0.95900 0.00000 0.00000 -0.00034 -0.00034 -0.95934 D26 0.98581 0.00000 0.00000 0.00018 0.00018 0.98598 D27 -1.25438 0.00000 0.00000 0.00019 0.00019 -1.25419 D28 3.01918 -0.00001 0.00000 0.00022 0.00022 3.01939 D29 -1.13303 0.00001 0.00000 0.00026 0.00026 -1.13277 D30 2.90997 0.00000 0.00000 0.00028 0.00028 2.91025 D31 0.90034 0.00000 0.00000 0.00030 0.00030 0.90064 D32 3.11288 0.00000 0.00000 0.00028 0.00028 3.11316 D33 0.87269 0.00000 0.00000 0.00030 0.00030 0.87299 D34 -1.13694 -0.00001 0.00000 0.00032 0.00032 -1.13662 D35 -0.00154 0.00000 0.00000 0.00197 0.00197 0.00043 D36 2.08679 0.00000 0.00000 0.00223 0.00223 2.08901 D37 -2.16137 0.00000 0.00000 0.00217 0.00217 -2.15919 D38 -2.09009 0.00000 0.00000 0.00208 0.00208 -2.08801 D39 -0.00176 0.00000 0.00000 0.00234 0.00234 0.00058 D40 2.03327 0.00000 0.00000 0.00228 0.00228 2.03556 D41 2.15829 0.00000 0.00000 0.00191 0.00191 2.16020 D42 -2.03657 0.00000 0.00000 0.00217 0.00217 -2.03440 D43 -0.00153 0.00000 0.00000 0.00212 0.00212 0.00058 D44 1.77514 0.00000 0.00000 -0.00057 -0.00057 1.77457 D45 -0.41636 0.00001 0.00000 -0.00060 -0.00060 -0.41696 D46 -2.48919 0.00000 0.00000 -0.00070 -0.00070 -2.48988 D47 0.57252 0.00000 0.00000 -0.00189 -0.00189 0.57063 D48 -3.01268 0.00001 0.00000 -0.00009 -0.00009 -3.01277 D49 -1.22176 0.00000 0.00000 -0.00047 -0.00047 -1.22223 D50 -1.53260 0.00000 0.00000 -0.00200 -0.00200 -1.53459 D51 1.16539 0.00001 0.00000 -0.00020 -0.00020 1.16519 D52 2.95631 0.00000 0.00000 -0.00058 -0.00058 2.95573 D53 2.75369 0.00000 0.00000 -0.00195 -0.00196 2.75174 D54 -0.83150 0.00001 0.00000 -0.00016 -0.00016 -0.83167 D55 0.95941 0.00000 0.00000 -0.00054 -0.00054 0.95887 D56 0.41875 0.00000 0.00000 -0.00255 -0.00254 0.41620 D57 -1.77281 0.00000 0.00000 -0.00240 -0.00240 -1.77521 D58 2.49172 0.00000 0.00000 -0.00257 -0.00257 2.48916 D59 -0.98609 0.00000 0.00000 0.00022 0.00022 -0.98588 D60 1.25403 0.00000 0.00000 0.00030 0.00030 1.25432 D61 -3.01954 0.00000 0.00000 0.00028 0.00028 -3.01925 D62 1.13258 0.00001 0.00000 0.00033 0.00033 1.13291 D63 -2.91049 0.00000 0.00000 0.00041 0.00041 -2.91008 D64 -0.90087 0.00000 0.00000 0.00040 0.00040 -0.90047 D65 -3.11334 0.00000 0.00000 0.00030 0.00030 -3.11304 D66 -0.87322 0.00000 0.00000 0.00037 0.00037 -0.87284 D67 1.13640 0.00000 0.00000 0.00036 0.00036 1.13676 D68 -0.45204 0.00000 0.00000 0.00153 0.00153 -0.45051 D69 1.26854 0.00000 0.00000 0.00316 0.00316 1.27171 D70 0.45097 0.00000 0.00000 -0.00015 -0.00015 0.45082 D71 -1.27008 0.00000 0.00000 -0.00088 -0.00088 -1.27097 D72 2.59433 -0.00001 0.00000 -0.00124 -0.00124 2.59309 D73 -2.59400 -0.00001 0.00000 0.00091 0.00091 -2.59310 D74 0.48169 0.00000 0.00000 -0.00108 -0.00108 0.48061 D75 1.57654 0.00000 0.00000 0.00106 0.00107 1.57761 D76 -1.57662 -0.00001 0.00000 -0.00099 -0.00099 -1.57761 D77 -0.48177 0.00000 0.00000 0.00116 0.00116 -0.48061 D78 2.23978 0.00000 0.00000 0.00188 0.00188 2.24166 D79 -1.92920 0.00000 0.00000 0.00182 0.00182 -1.92738 D80 0.15636 0.00000 0.00000 0.00186 0.00186 0.15822 D81 -2.23929 0.00000 0.00000 -0.00236 -0.00235 -2.24164 D82 1.92998 0.00000 0.00000 -0.00258 -0.00258 1.92740 D83 -0.15574 0.00000 0.00000 -0.00246 -0.00246 -0.15821 D84 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00003 D85 -1.76673 0.00001 0.00000 0.00189 0.00190 -1.76483 D86 2.00830 -0.00001 0.00000 -0.00046 -0.00046 2.00784 D87 1.76283 0.00001 0.00000 0.00204 0.00204 1.76487 D88 -0.00396 0.00002 0.00000 0.00403 0.00403 0.00007 D89 -2.51212 0.00001 0.00000 0.00168 0.00168 -2.51044 D90 -2.00722 -0.00001 0.00000 -0.00064 -0.00064 -2.00786 D91 2.50917 0.00000 0.00000 0.00136 0.00136 2.51053 D92 0.00101 -0.00001 0.00000 -0.00099 -0.00099 0.00002 D93 -1.91063 0.00001 0.00000 0.00124 0.00124 -1.90939 D94 0.09670 0.00001 0.00000 0.00214 0.00214 0.09884 D95 2.69620 -0.00001 0.00000 -0.00023 -0.00023 2.69597 D96 1.91073 0.00000 0.00000 -0.00141 -0.00141 1.90932 D97 -0.09832 0.00001 0.00000 -0.00055 -0.00055 -0.09887 D98 -2.69337 0.00000 0.00000 -0.00270 -0.00270 -2.69606 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005642 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-2.511568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244972 -0.030489 0.045864 2 6 0 -1.244878 -1.437370 0.045479 3 6 0 -0.300557 -2.098097 0.817017 4 6 0 0.146280 -1.513211 2.141058 5 6 0 0.146514 0.044481 2.141364 6 6 0 -0.300717 0.629973 0.817728 7 1 0 -1.812641 0.510434 -0.707678 8 1 0 -1.812435 -1.977954 -0.708393 9 1 0 -0.199002 -3.177605 0.722329 10 1 0 -0.543033 -1.876218 2.914734 11 1 0 -0.542237 0.407408 2.915575 12 1 0 -0.199309 1.709539 0.723540 13 1 0 1.128855 0.449100 2.405856 14 1 0 1.128361 -1.918199 2.405967 15 6 0 3.301723 -0.734370 1.040528 16 6 0 1.611645 -1.428775 -0.295980 17 6 0 1.611738 -0.039085 -0.295679 18 1 0 4.379213 -0.734410 0.828440 19 1 0 1.330320 -2.076195 -1.109145 20 1 0 1.330457 0.608777 -1.108509 21 1 0 3.132584 -0.734593 2.126457 22 8 0 2.693931 0.413762 0.455244 23 8 0 2.693750 -1.882139 0.454757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406881 0.000000 3 C 2.400333 1.386929 0.000000 4 C 2.919569 2.516450 1.514873 0.000000 5 C 2.516540 2.919689 2.558204 1.557692 0.000000 6 C 1.386939 2.400357 2.728070 2.558172 1.514869 7 H 1.087507 2.164149 3.378687 4.005972 3.488903 8 H 2.164148 1.087508 2.151066 3.488828 4.006100 9 H 3.384671 2.140187 1.088401 2.214095 3.537637 10 H 3.482793 2.986268 2.123309 1.097953 2.182352 11 H 2.986775 3.483441 3.277180 2.182364 1.097951 12 H 2.140176 3.384674 3.810129 3.537641 2.214100 13 H 3.381511 3.842493 3.325032 2.210483 1.094836 14 H 3.842687 3.381622 2.144513 1.094840 2.210464 15 C 4.707147 4.707006 3.858255 3.431410 3.431296 16 C 3.198799 2.876871 2.311552 2.844921 3.202771 17 C 2.877068 3.198726 3.022333 3.202858 2.844828 18 H 5.721833 5.721676 4.874425 4.499690 4.499576 19 H 3.485841 2.893596 2.523953 3.504671 4.057644 20 H 2.893799 3.485794 3.700679 4.057683 3.504544 21 H 4.897716 4.897605 3.919214 3.086174 3.086065 22 O 3.984960 4.371363 3.925211 3.611885 3.077126 23 O 4.371422 3.984735 3.023863 3.077226 3.611775 6 7 8 9 10 6 C 0.000000 7 H 2.151062 0.000000 8 H 3.378700 2.488387 0.000000 9 H 3.810130 4.272047 2.467650 0.000000 10 H 3.276758 4.519943 3.840414 2.572664 0.000000 11 H 2.123400 3.840898 4.520674 4.216688 2.283627 12 H 1.088402 2.467606 4.272026 4.887144 4.216294 13 H 2.144421 4.283720 4.923446 4.213128 2.908826 14 H 3.325349 4.923672 4.283817 2.486490 1.747617 15 C 3.858580 5.546393 5.546155 4.280855 4.427032 16 C 3.022567 3.956736 3.492277 2.715474 3.892496 17 C 2.311882 3.492577 3.956578 3.763699 4.280753 18 H 4.874771 6.499873 6.499597 5.190425 5.466704 19 H 3.700873 4.090236 3.169725 2.627970 4.443089 20 H 2.524196 3.170080 4.090115 4.475254 5.086418 21 H 3.919486 5.834181 5.833998 4.363410 3.928721 22 O 3.024245 4.655205 5.232752 4.619341 4.665944 23 O 3.925466 5.232898 4.654868 3.180855 4.065499 11 12 13 14 15 11 H 0.000000 12 H 2.572579 0.000000 13 H 1.747598 2.486547 0.000000 14 H 2.908445 4.213521 2.367299 0.000000 15 C 4.426679 4.281401 2.825965 2.826548 0.000000 16 C 4.280755 3.764039 3.325571 2.788121 2.263806 17 C 3.892444 2.715951 2.787435 3.326201 2.263828 18 H 5.466310 5.191026 3.801811 3.802366 1.098165 19 H 5.086563 4.475520 4.332774 3.524452 3.210610 20 H 4.443060 2.628358 3.523763 4.333358 3.210653 21 H 3.928255 4.363883 2.343955 2.344346 1.099023 22 O 4.065225 3.181487 2.501120 3.419703 1.424842 23 O 4.665754 4.619760 3.419117 2.501791 1.424827 16 17 18 19 20 16 C 0.000000 17 C 1.389690 0.000000 18 H 3.066904 3.066926 0.000000 19 H 1.076816 2.211502 3.853618 0.000000 20 H 2.211535 1.076818 3.853678 2.684972 0.000000 21 H 2.943357 2.943374 1.799703 3.939184 3.939202 22 O 2.265089 1.392874 2.073101 3.241394 2.083847 23 O 1.392874 2.265116 2.073091 2.083840 3.241455 21 22 23 21 H 0.000000 22 O 2.074630 0.000000 23 O 2.074613 2.295901 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 -2.110452 0.703207 -0.723115 2 6 0 -2.110246 -0.703674 -0.722944 3 6 0 -1.191199 -1.364021 0.078845 4 6 0 -0.787246 -0.778581 1.416351 5 6 0 -0.787133 0.779111 1.416053 6 6 0 -1.191574 1.364048 0.078479 7 1 0 -2.653614 1.243788 -1.494750 8 1 0 -2.653208 -1.244600 -1.494480 9 1 0 -1.086572 -2.443558 -0.012101 10 1 0 -1.501077 -1.141344 2.167584 11 1 0 -1.500470 1.142283 2.167553 12 1 0 -1.087264 2.443586 -0.012821 13 1 0 0.186158 1.183915 1.711864 14 1 0 0.185829 -1.183384 1.712889 15 6 0 2.401925 0.000093 0.417639 16 6 0 0.755786 -0.694974 -0.972297 17 6 0 0.755771 0.694716 -0.972539 18 1 0 3.485683 0.000061 0.240339 19 1 0 0.500823 -1.342736 -1.793839 20 1 0 0.500750 1.342237 -1.794255 21 1 0 2.197925 0.000280 1.497563 22 8 0 1.813204 1.147946 -0.187353 23 8 0 1.813201 -1.147955 -0.186944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115933 1.0147440 0.9503095 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8691718888 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\zz transition states\exercise 2\cyclohexadiene_13dioxole_exo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000784 -0.000021 -0.000181 Ang= 0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506565044 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006666 0.000002432 0.000007412 2 6 -0.000007363 0.000001368 -0.000003901 3 6 0.000007780 -0.000001425 0.000001560 4 6 -0.000001008 0.000000431 0.000005442 5 6 0.000000277 0.000001620 -0.000003529 6 6 -0.000005472 -0.000006098 -0.000002192 7 1 0.000001004 0.000000011 -0.000000937 8 1 0.000000612 0.000000476 -0.000000134 9 1 -0.000002439 -0.000000291 -0.000001511 10 1 0.000002206 -0.000000349 0.000001975 11 1 -0.000002503 0.000000769 -0.000000638 12 1 0.000002403 -0.000000508 -0.000002221 13 1 0.000000461 0.000001288 0.000005413 14 1 -0.000001425 -0.000001532 -0.000002639 15 6 0.000003875 0.000002294 -0.000000157 16 6 -0.000013853 -0.000004368 0.000000779 17 6 0.000005947 0.000002027 -0.000003776 18 1 -0.000000432 0.000001030 -0.000000821 19 1 -0.000000064 -0.000001377 -0.000001182 20 1 -0.000001845 -0.000001099 0.000001561 21 1 0.000001554 0.000000894 -0.000002369 22 8 0.000000576 0.000005141 0.000004348 23 8 0.000003043 -0.000002732 -0.000002484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013853 RMS 0.000003437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007070 RMS 0.000001354 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 --- -0.03880 0.00086 0.00105 0.00217 0.00475 Eigenvalues --- 0.00533 0.01372 0.01414 0.01473 0.01480 Eigenvalues --- 0.01764 0.01965 0.02296 0.02325 0.02517 Eigenvalues --- 0.02854 0.03070 0.03279 0.03301 0.03662 Eigenvalues --- 0.04018 0.04247 0.04684 0.04924 0.05223 Eigenvalues --- 0.05231 0.05355 0.05409 0.06051 0.06359 Eigenvalues --- 0.08155 0.08266 0.08781 0.09288 0.11106 Eigenvalues --- 0.11644 0.12041 0.12658 0.15409 0.16162 Eigenvalues --- 0.16861 0.18798 0.22919 0.23775 0.25401 Eigenvalues --- 0.25874 0.27424 0.28170 0.29652 0.30200 Eigenvalues --- 0.30796 0.31875 0.33144 0.33779 0.34977 Eigenvalues --- 0.34998 0.35868 0.35956 0.38587 0.38712 Eigenvalues --- 0.40555 0.40825 0.43027 Eigenvectors required to have negative eigenvalues: R16 R8 D91 D89 D98 1 0.56499 0.56488 0.17056 -0.17016 -0.14875 D95 R23 D85 D87 D5 1 0.14831 -0.13143 0.11601 -0.11495 0.10701 RFO step: Lambda0=1.063819310D-10 Lambda=-1.49629612D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017675 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R2 2.62094 -0.00001 0.00000 -0.00002 -0.00002 2.62092 R3 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R4 2.62092 0.00000 0.00000 0.00001 0.00001 2.62092 R5 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R6 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R7 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R8 4.36820 0.00000 0.00000 0.00031 0.00031 4.36851 R9 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R10 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R11 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R12 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R13 2.07483 0.00000 0.00000 0.00001 0.00001 2.07483 R14 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 R15 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R16 4.36882 0.00000 0.00000 -0.00030 -0.00030 4.36853 R17 4.42943 0.00000 0.00000 0.00132 0.00132 4.43075 R18 4.43017 0.00000 0.00000 0.00038 0.00038 4.43056 R19 2.07523 0.00000 0.00000 0.00001 0.00001 2.07524 R20 2.07685 0.00000 0.00000 -0.00001 -0.00001 2.07684 R21 2.69256 0.00000 0.00000 -0.00001 -0.00001 2.69255 R22 2.69253 0.00000 0.00000 0.00003 0.00003 2.69256 R23 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R24 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R25 2.63215 0.00000 0.00000 0.00000 0.00000 2.63215 R26 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R27 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 A1 2.06725 0.00000 0.00000 -0.00001 -0.00001 2.06723 A2 2.09121 0.00000 0.00000 -0.00001 -0.00001 2.09121 A3 2.09918 0.00000 0.00000 0.00001 0.00001 2.09919 A4 2.06723 0.00000 0.00000 0.00001 0.00001 2.06723 A5 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A6 2.09920 0.00000 0.00000 -0.00001 -0.00001 2.09919 A7 2.09800 0.00000 0.00000 0.00007 0.00007 2.09807 A8 2.08018 0.00000 0.00000 -0.00003 -0.00003 2.08014 A9 1.72890 0.00000 0.00000 -0.00007 -0.00007 1.72884 A10 2.01690 0.00000 0.00000 0.00002 0.00002 2.01693 A11 1.63588 0.00000 0.00000 -0.00013 -0.00013 1.63574 A12 1.73971 0.00000 0.00000 0.00006 0.00006 1.73978 A13 1.96743 0.00000 0.00000 -0.00003 -0.00003 1.96740 A14 1.87869 0.00000 0.00000 0.00008 0.00008 1.87876 A15 1.91054 0.00000 0.00000 -0.00006 -0.00006 1.91049 A16 1.90771 0.00000 0.00000 0.00001 0.00001 1.90772 A17 1.94951 0.00000 0.00000 0.00002 0.00002 1.94953 A18 1.84456 0.00000 0.00000 -0.00002 -0.00002 1.84454 A19 1.96739 0.00000 0.00000 0.00002 0.00002 1.96741 A20 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A21 1.94954 0.00000 0.00000 -0.00001 -0.00001 1.94952 A22 1.87882 0.00000 0.00000 -0.00008 -0.00008 1.87873 A23 1.91043 0.00000 0.00000 0.00007 0.00007 1.91050 A24 1.84454 0.00000 0.00000 0.00001 0.00001 1.84455 A25 2.09811 0.00000 0.00000 -0.00006 -0.00006 2.09805 A26 2.08014 0.00000 0.00000 0.00001 0.00001 2.08016 A27 1.72881 0.00000 0.00000 0.00003 0.00003 1.72884 A28 2.01691 0.00000 0.00000 0.00000 0.00000 2.01692 A29 1.63558 0.00000 0.00000 0.00018 0.00018 1.63575 A30 1.73990 0.00000 0.00000 -0.00011 -0.00011 1.73979 A31 2.15506 0.00000 0.00000 -0.00017 -0.00017 2.15489 A32 2.15467 0.00000 0.00000 0.00030 0.00030 2.15497 A33 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A34 1.91690 0.00000 0.00000 0.00001 0.00001 1.91691 A35 1.91690 0.00000 0.00000 -0.00001 -0.00001 1.91690 A36 1.91813 0.00000 0.00000 -0.00001 -0.00001 1.91812 A37 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A38 1.87362 0.00000 0.00000 0.00001 0.00001 1.87364 A39 1.86451 0.00000 0.00000 -0.00003 -0.00003 1.86448 A40 1.54418 0.00000 0.00000 -0.00006 -0.00006 1.54412 A41 1.86388 0.00000 0.00000 0.00005 0.00005 1.86393 A42 2.21607 0.00000 0.00000 0.00004 0.00004 2.21611 A43 1.90215 0.00000 0.00000 -0.00001 -0.00001 1.90213 A44 1.99796 0.00000 0.00000 0.00001 0.00001 1.99796 A45 1.86445 0.00000 0.00000 0.00002 0.00002 1.86447 A46 1.54413 0.00000 0.00000 0.00001 0.00001 1.54413 A47 1.86396 0.00000 0.00000 -0.00005 -0.00005 1.86391 A48 2.21613 0.00000 0.00000 -0.00003 -0.00003 2.21610 A49 1.90211 0.00000 0.00000 0.00003 0.00003 1.90214 A50 1.99797 0.00000 0.00000 0.00001 0.00001 1.99797 A51 1.05862 0.00000 0.00000 -0.00022 -0.00022 1.05840 A52 1.82269 0.00000 0.00000 -0.00004 -0.00004 1.82265 A53 1.82294 0.00000 0.00000 -0.00030 -0.00030 1.82264 A54 1.86596 0.00000 0.00000 0.00000 0.00000 1.86596 A55 1.86595 0.00000 0.00000 0.00002 0.00002 1.86597 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D2 -2.90139 0.00000 0.00000 0.00001 0.00001 -2.90138 D3 2.90148 0.00000 0.00000 -0.00009 -0.00009 2.90139 D4 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D5 -0.60270 0.00000 0.00000 -0.00010 -0.00010 -0.60279 D6 2.99651 0.00000 0.00000 0.00001 0.00001 2.99652 D7 1.13755 0.00000 0.00000 0.00012 0.00012 1.13767 D8 2.78018 0.00000 0.00000 -0.00003 -0.00003 2.78014 D9 0.09620 0.00000 0.00000 0.00007 0.00007 0.09628 D10 -1.76276 0.00000 0.00000 0.00018 0.00018 -1.76258 D11 0.60286 0.00000 0.00000 -0.00009 -0.00009 0.60277 D12 -2.99658 0.00000 0.00000 0.00007 0.00007 -2.99652 D13 -1.13778 0.00000 0.00000 0.00009 0.00009 -1.13769 D14 -2.78004 0.00000 0.00000 -0.00013 -0.00013 -2.78017 D15 -0.09629 0.00000 0.00000 0.00003 0.00003 -0.09626 D16 1.76251 0.00000 0.00000 0.00005 0.00005 1.76257 D17 -0.57130 0.00000 0.00000 0.00036 0.00036 -0.57094 D18 1.53384 0.00000 0.00000 0.00041 0.00041 1.53425 D19 -2.75248 0.00000 0.00000 0.00040 0.00040 -2.75208 D20 3.01231 0.00000 0.00000 0.00022 0.00022 3.01254 D21 -1.16574 0.00000 0.00000 0.00027 0.00027 -1.16546 D22 0.83113 0.00000 0.00000 0.00026 0.00026 0.83140 D23 1.22184 0.00000 0.00000 0.00022 0.00022 1.22205 D24 -2.95621 0.00000 0.00000 0.00027 0.00027 -2.95594 D25 -0.95934 0.00000 0.00000 0.00025 0.00025 -0.95909 D26 0.98598 0.00000 0.00000 -0.00003 -0.00003 0.98595 D27 -1.25419 0.00000 0.00000 -0.00005 -0.00005 -1.25423 D28 3.01939 0.00000 0.00000 -0.00004 -0.00004 3.01935 D29 -1.13277 0.00000 0.00000 -0.00006 -0.00006 -1.13283 D30 2.91025 0.00000 0.00000 -0.00008 -0.00008 2.91017 D31 0.90064 0.00000 0.00000 -0.00007 -0.00007 0.90057 D32 3.11316 0.00000 0.00000 -0.00007 -0.00007 3.11309 D33 0.87299 0.00000 0.00000 -0.00008 -0.00008 0.87291 D34 -1.13662 0.00000 0.00000 -0.00008 -0.00008 -1.13669 D35 0.00043 0.00000 0.00000 -0.00046 -0.00046 -0.00004 D36 2.08901 0.00000 0.00000 -0.00056 -0.00056 2.08845 D37 -2.15919 0.00000 0.00000 -0.00056 -0.00056 -2.15975 D38 -2.08801 0.00000 0.00000 -0.00055 -0.00055 -2.08856 D39 0.00058 0.00000 0.00000 -0.00065 -0.00065 -0.00007 D40 2.03556 0.00000 0.00000 -0.00065 -0.00065 2.03491 D41 2.16020 0.00000 0.00000 -0.00054 -0.00054 2.15966 D42 -2.03440 0.00000 0.00000 -0.00064 -0.00064 -2.03504 D43 0.00058 0.00000 0.00000 -0.00064 -0.00064 -0.00006 D44 1.77457 0.00000 0.00000 0.00020 0.00020 1.77477 D45 -0.41696 0.00000 0.00000 0.00026 0.00026 -0.41669 D46 -2.48988 0.00000 0.00000 0.00025 0.00025 -2.48963 D47 0.57063 0.00000 0.00000 0.00037 0.00037 0.57100 D48 -3.01277 0.00000 0.00000 0.00027 0.00027 -3.01250 D49 -1.22223 0.00000 0.00000 0.00023 0.00023 -1.22200 D50 -1.53459 0.00000 0.00000 0.00042 0.00042 -1.53417 D51 1.16519 0.00000 0.00000 0.00032 0.00032 1.16551 D52 2.95573 0.00000 0.00000 0.00029 0.00029 2.95601 D53 2.75174 0.00000 0.00000 0.00042 0.00042 2.75215 D54 -0.83167 0.00000 0.00000 0.00032 0.00032 -0.83135 D55 0.95887 0.00000 0.00000 0.00028 0.00028 0.95915 D56 0.41620 0.00000 0.00000 0.00054 0.00054 0.41675 D57 -1.77521 0.00000 0.00000 0.00047 0.00047 -1.77474 D58 2.48916 0.00000 0.00000 0.00053 0.00053 2.48968 D59 -0.98588 0.00000 0.00000 -0.00005 -0.00005 -0.98593 D60 1.25432 0.00000 0.00000 -0.00008 -0.00008 1.25425 D61 -3.01925 0.00000 0.00000 -0.00008 -0.00008 -3.01933 D62 1.13291 0.00000 0.00000 -0.00007 -0.00007 1.13284 D63 -2.91008 0.00000 0.00000 -0.00009 -0.00009 -2.91017 D64 -0.90047 0.00000 0.00000 -0.00009 -0.00009 -0.90056 D65 -3.11304 0.00000 0.00000 -0.00005 -0.00005 -3.11309 D66 -0.87284 0.00000 0.00000 -0.00007 -0.00007 -0.87291 D67 1.13676 0.00000 0.00000 -0.00007 -0.00007 1.13669 D68 -0.45051 0.00000 0.00000 -0.00029 -0.00029 -0.45080 D69 1.27171 0.00000 0.00000 -0.00065 -0.00065 1.27105 D70 0.45082 0.00000 0.00000 -0.00005 -0.00005 0.45078 D71 -1.27097 0.00000 0.00000 -0.00012 -0.00012 -1.27109 D72 2.59309 0.00000 0.00000 0.00014 0.00014 2.59323 D73 -2.59310 0.00000 0.00000 -0.00014 -0.00014 -2.59324 D74 0.48061 0.00000 0.00000 0.00014 0.00014 0.48074 D75 1.57761 0.00000 0.00000 -0.00014 -0.00014 1.57746 D76 -1.57761 0.00000 0.00000 0.00013 0.00013 -1.57748 D77 -0.48061 0.00000 0.00000 -0.00015 -0.00015 -0.48076 D78 2.24166 0.00000 0.00000 -0.00028 -0.00028 2.24138 D79 -1.92738 0.00000 0.00000 -0.00029 -0.00029 -1.92767 D80 0.15822 0.00000 0.00000 -0.00029 -0.00029 0.15793 D81 -2.24164 0.00000 0.00000 0.00025 0.00025 -2.24140 D82 1.92740 0.00000 0.00000 0.00025 0.00025 1.92765 D83 -0.15821 0.00000 0.00000 0.00026 0.00026 -0.15795 D84 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D85 -1.76483 0.00000 0.00000 0.00001 0.00001 -1.76483 D86 2.00784 0.00000 0.00000 -0.00001 -0.00001 2.00783 D87 1.76487 0.00000 0.00000 -0.00007 -0.00007 1.76480 D88 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D89 -2.51044 0.00000 0.00000 -0.00010 -0.00010 -2.51054 D90 -2.00786 0.00000 0.00000 -0.00001 -0.00001 -2.00787 D91 2.51053 0.00000 0.00000 -0.00003 -0.00003 2.51050 D92 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00003 D93 -1.90939 0.00000 0.00000 -0.00012 -0.00012 -1.90951 D94 0.09884 0.00000 0.00000 -0.00014 -0.00014 0.09871 D95 2.69597 0.00000 0.00000 -0.00007 -0.00007 2.69590 D96 1.90932 0.00000 0.00000 0.00022 0.00022 1.90954 D97 -0.09887 0.00000 0.00000 0.00020 0.00020 -0.09867 D98 -2.69606 0.00000 0.00000 0.00021 0.00021 -2.69586 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000985 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-7.428273D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4069 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3869 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3869 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5149 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3116 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.098 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0948 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5149 -DE/DX = 0.0 ! ! R13 R(5,11) 1.098 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0948 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3119 -DE/DX = 0.0 ! ! R17 R(13,21) 2.344 -DE/DX = 0.0 ! ! R18 R(14,21) 2.3443 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0982 -DE/DX = 0.0 ! ! R20 R(15,21) 1.099 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4248 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4248 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3897 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0768 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0768 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4445 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8177 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2743 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4433 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8175 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2754 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2063 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.1854 -DE/DX = 0.0 ! ! A9 A(2,3,16) 99.0588 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.56 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.7288 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.6782 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7252 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.6408 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.4661 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.3038 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.6986 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6856 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7233 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.3049 -DE/DX = 0.0 ! ! A21 A(4,5,13) 111.7003 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.6482 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.4595 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6845 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.213 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.1835 -DE/DX = 0.0 ! ! A27 A(1,6,17) 99.0536 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5606 -DE/DX = 0.0 ! ! A29 A(5,6,17) 93.7116 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.689 -DE/DX = 0.0 ! ! A31 A(5,13,21) 123.4758 -DE/DX = 0.0 ! ! A32 A(4,14,21) 123.4537 -DE/DX = 0.0 ! ! A33 A(18,15,21) 109.9884 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8302 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8305 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.9008 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.9004 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3506 -DE/DX = 0.0 ! ! A39 A(3,16,17) 106.8284 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.4752 -DE/DX = 0.0 ! ! A41 A(3,16,23) 106.7924 -DE/DX = 0.0 ! ! A42 A(17,16,19) 126.9714 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.9849 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.4745 -DE/DX = 0.0 ! ! A45 A(6,17,16) 106.8249 -DE/DX = 0.0 ! ! A46 A(6,17,20) 88.472 -DE/DX = 0.0 ! ! A47 A(6,17,22) 106.7972 -DE/DX = 0.0 ! ! A48 A(16,17,20) 126.9748 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9829 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.475 -DE/DX = 0.0 ! ! A51 A(13,21,14) 60.6544 -DE/DX = 0.0 ! ! A52 A(13,21,15) 104.4324 -DE/DX = 0.0 ! ! A53 A(14,21,15) 104.4468 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.9117 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.911 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -166.2374 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 166.2425 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0032 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.532 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.6877 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 65.1769 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 159.2923 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.5119 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -100.9988 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.5411 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.6916 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -65.1898 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -159.2846 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.5173 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 100.9845 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.7331 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 87.8825 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -157.7053 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.5928 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.7917 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 47.6205 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 70.0061 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -169.3784 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) -54.9662 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 56.4927 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -71.8596 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) 172.9984 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -64.9027 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 166.7449 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) 51.603 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 178.371 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) 50.0187 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) -65.1233 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0244 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 119.6917 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -123.7125 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -119.6342 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0331 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.6289 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 123.7703 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5624 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0334 -DE/DX = 0.0 ! ! D44 D(3,4,14,21) 101.6752 -DE/DX = 0.0 ! ! D45 D(5,4,14,21) -23.8898 -DE/DX = 0.0 ! ! D46 D(10,4,14,21) -142.6597 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 32.6949 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.619 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) -70.0289 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -87.9256 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 66.7604 -DE/DX = 0.0 ! ! D52 D(11,5,6,17) 169.3506 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 157.6629 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -47.651 -DE/DX = 0.0 ! ! D55 D(13,5,6,17) 54.9392 -DE/DX = 0.0 ! ! D56 D(4,5,13,21) 23.8468 -DE/DX = 0.0 ! ! D57 D(6,5,13,21) -101.712 -DE/DX = 0.0 ! ! D58 D(11,5,13,21) 142.6181 -DE/DX = 0.0 ! ! D59 D(1,6,17,16) -56.4865 -DE/DX = 0.0 ! ! D60 D(1,6,17,20) 71.8675 -DE/DX = 0.0 ! ! D61 D(1,6,17,22) -172.9905 -DE/DX = 0.0 ! ! D62 D(5,6,17,16) 64.9109 -DE/DX = 0.0 ! ! D63 D(5,6,17,20) -166.735 -DE/DX = 0.0 ! ! D64 D(5,6,17,22) -51.5931 -DE/DX = 0.0 ! ! D65 D(12,6,17,16) -178.3643 -DE/DX = 0.0 ! ! D66 D(12,6,17,20) -50.0103 -DE/DX = 0.0 ! ! D67 D(12,6,17,22) 65.1316 -DE/DX = 0.0 ! ! D68 D(5,13,21,14) -25.8122 -DE/DX = 0.0 ! ! D69 D(5,13,21,15) 72.8634 -DE/DX = 0.0 ! ! D70 D(4,14,21,13) 25.8304 -DE/DX = 0.0 ! ! D71 D(4,14,21,15) -72.821 -DE/DX = 0.0 ! ! D72 D(18,15,21,13) 148.5731 -DE/DX = 0.0 ! ! D73 D(18,15,21,14) -148.5734 -DE/DX = 0.0 ! ! D74 D(22,15,21,13) 27.5367 -DE/DX = 0.0 ! ! D75 D(22,15,21,14) 90.3902 -DE/DX = 0.0 ! ! D76 D(23,15,21,13) -90.3904 -DE/DX = 0.0 ! ! D77 D(23,15,21,14) -27.5369 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 128.4376 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -110.431 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) 9.0652 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -128.4367 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 110.4319 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) -9.0645 -DE/DX = 0.0 ! ! D84 D(3,16,17,6) -0.0018 -DE/DX = 0.0 ! ! D85 D(3,16,17,20) -101.1174 -DE/DX = 0.0 ! ! D86 D(3,16,17,22) 115.0409 -DE/DX = 0.0 ! ! D87 D(19,16,17,6) 101.1196 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.0039 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) -143.8377 -DE/DX = 0.0 ! ! D90 D(23,16,17,6) -115.0417 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) 143.8427 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) 0.001 -DE/DX = 0.0 ! ! D93 D(3,16,23,15) -109.3999 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) 5.6633 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) 154.4677 -DE/DX = 0.0 ! ! D96 D(6,17,22,15) 109.3957 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) -5.6649 -DE/DX = 0.0 ! ! D98 D(20,17,22,15) -154.4731 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244972 -0.030489 0.045864 2 6 0 -1.244878 -1.437370 0.045479 3 6 0 -0.300557 -2.098097 0.817017 4 6 0 0.146280 -1.513211 2.141058 5 6 0 0.146514 0.044481 2.141364 6 6 0 -0.300717 0.629973 0.817728 7 1 0 -1.812641 0.510434 -0.707678 8 1 0 -1.812435 -1.977954 -0.708393 9 1 0 -0.199002 -3.177605 0.722329 10 1 0 -0.543033 -1.876218 2.914734 11 1 0 -0.542237 0.407408 2.915575 12 1 0 -0.199309 1.709539 0.723540 13 1 0 1.128855 0.449100 2.405856 14 1 0 1.128361 -1.918199 2.405967 15 6 0 3.301723 -0.734370 1.040528 16 6 0 1.611645 -1.428775 -0.295980 17 6 0 1.611738 -0.039085 -0.295679 18 1 0 4.379213 -0.734410 0.828440 19 1 0 1.330320 -2.076195 -1.109145 20 1 0 1.330457 0.608777 -1.108509 21 1 0 3.132584 -0.734593 2.126457 22 8 0 2.693931 0.413762 0.455244 23 8 0 2.693750 -1.882139 0.454757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406881 0.000000 3 C 2.400333 1.386929 0.000000 4 C 2.919569 2.516450 1.514873 0.000000 5 C 2.516540 2.919689 2.558204 1.557692 0.000000 6 C 1.386939 2.400357 2.728070 2.558172 1.514869 7 H 1.087507 2.164149 3.378687 4.005972 3.488903 8 H 2.164148 1.087508 2.151066 3.488828 4.006100 9 H 3.384671 2.140187 1.088401 2.214095 3.537637 10 H 3.482793 2.986268 2.123309 1.097953 2.182352 11 H 2.986775 3.483441 3.277180 2.182364 1.097951 12 H 2.140176 3.384674 3.810129 3.537641 2.214100 13 H 3.381511 3.842493 3.325032 2.210483 1.094836 14 H 3.842687 3.381622 2.144513 1.094840 2.210464 15 C 4.707147 4.707006 3.858255 3.431410 3.431296 16 C 3.198799 2.876871 2.311552 2.844921 3.202771 17 C 2.877068 3.198726 3.022333 3.202858 2.844828 18 H 5.721833 5.721676 4.874425 4.499690 4.499576 19 H 3.485841 2.893596 2.523953 3.504671 4.057644 20 H 2.893799 3.485794 3.700679 4.057683 3.504544 21 H 4.897716 4.897605 3.919214 3.086174 3.086065 22 O 3.984960 4.371363 3.925211 3.611885 3.077126 23 O 4.371422 3.984735 3.023863 3.077226 3.611775 6 7 8 9 10 6 C 0.000000 7 H 2.151062 0.000000 8 H 3.378700 2.488387 0.000000 9 H 3.810130 4.272047 2.467650 0.000000 10 H 3.276758 4.519943 3.840414 2.572664 0.000000 11 H 2.123400 3.840898 4.520674 4.216688 2.283627 12 H 1.088402 2.467606 4.272026 4.887144 4.216294 13 H 2.144421 4.283720 4.923446 4.213128 2.908826 14 H 3.325349 4.923672 4.283817 2.486490 1.747617 15 C 3.858580 5.546393 5.546155 4.280855 4.427032 16 C 3.022567 3.956736 3.492277 2.715474 3.892496 17 C 2.311882 3.492577 3.956578 3.763699 4.280753 18 H 4.874771 6.499873 6.499597 5.190425 5.466704 19 H 3.700873 4.090236 3.169725 2.627970 4.443089 20 H 2.524196 3.170080 4.090115 4.475254 5.086418 21 H 3.919486 5.834181 5.833998 4.363410 3.928721 22 O 3.024245 4.655205 5.232752 4.619341 4.665944 23 O 3.925466 5.232898 4.654868 3.180855 4.065499 11 12 13 14 15 11 H 0.000000 12 H 2.572579 0.000000 13 H 1.747598 2.486547 0.000000 14 H 2.908445 4.213521 2.367299 0.000000 15 C 4.426679 4.281401 2.825965 2.826548 0.000000 16 C 4.280755 3.764039 3.325571 2.788121 2.263806 17 C 3.892444 2.715951 2.787435 3.326201 2.263828 18 H 5.466310 5.191026 3.801811 3.802366 1.098165 19 H 5.086563 4.475520 4.332774 3.524452 3.210610 20 H 4.443060 2.628358 3.523763 4.333358 3.210653 21 H 3.928255 4.363883 2.343955 2.344346 1.099023 22 O 4.065225 3.181487 2.501120 3.419703 1.424842 23 O 4.665754 4.619760 3.419117 2.501791 1.424827 16 17 18 19 20 16 C 0.000000 17 C 1.389690 0.000000 18 H 3.066904 3.066926 0.000000 19 H 1.076816 2.211502 3.853618 0.000000 20 H 2.211535 1.076818 3.853678 2.684972 0.000000 21 H 2.943357 2.943374 1.799703 3.939184 3.939202 22 O 2.265089 1.392874 2.073101 3.241394 2.083847 23 O 1.392874 2.265116 2.073091 2.083840 3.241455 21 22 23 21 H 0.000000 22 O 2.074630 0.000000 23 O 2.074613 2.295901 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 -2.110452 0.703207 -0.723115 2 6 0 -2.110246 -0.703674 -0.722944 3 6 0 -1.191199 -1.364021 0.078845 4 6 0 -0.787246 -0.778581 1.416351 5 6 0 -0.787133 0.779111 1.416053 6 6 0 -1.191574 1.364048 0.078479 7 1 0 -2.653614 1.243788 -1.494750 8 1 0 -2.653208 -1.244600 -1.494480 9 1 0 -1.086572 -2.443558 -0.012101 10 1 0 -1.501077 -1.141344 2.167584 11 1 0 -1.500470 1.142283 2.167553 12 1 0 -1.087264 2.443586 -0.012821 13 1 0 0.186158 1.183915 1.711864 14 1 0 0.185829 -1.183384 1.712889 15 6 0 2.401925 0.000093 0.417639 16 6 0 0.755786 -0.694974 -0.972297 17 6 0 0.755771 0.694716 -0.972539 18 1 0 3.485683 0.000061 0.240339 19 1 0 0.500823 -1.342736 -1.793839 20 1 0 0.500750 1.342237 -1.794255 21 1 0 2.197925 0.000280 1.497563 22 8 0 1.813204 1.147946 -0.187353 23 8 0 1.813201 -1.147955 -0.186944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115933 1.0147440 0.9503095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16902 -1.10743 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58461 -0.53191 -0.51125 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44090 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38390 -0.37337 -0.35540 -0.34901 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00763 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12093 0.12310 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22865 0.23589 0.24205 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32470 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50604 0.52006 Alpha virt. eigenvalues -- 0.54455 0.54457 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60772 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70391 0.71606 0.73550 0.74798 Alpha virt. eigenvalues -- 0.76531 0.78403 0.78729 0.79542 0.81923 Alpha virt. eigenvalues -- 0.83522 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86783 0.87210 0.87919 0.90083 0.91501 Alpha virt. eigenvalues -- 0.92343 0.94176 0.99475 1.00113 1.01421 Alpha virt. eigenvalues -- 1.01446 1.07574 1.08805 1.09964 1.13574 Alpha virt. eigenvalues -- 1.13782 1.17556 1.19387 1.23492 1.25413 Alpha virt. eigenvalues -- 1.32782 1.33259 1.35519 1.37541 1.37718 Alpha virt. eigenvalues -- 1.39079 1.42798 1.45749 1.46390 1.53865 Alpha virt. eigenvalues -- 1.58275 1.62009 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72679 1.75094 1.82025 1.84669 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86687 1.89240 1.90825 Alpha virt. eigenvalues -- 1.93107 1.93643 1.93852 1.94835 1.94980 Alpha virt. eigenvalues -- 1.97466 2.01521 2.01645 2.04340 2.05463 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09078 2.13134 2.14939 Alpha virt. eigenvalues -- 2.21399 2.25846 2.26459 2.27527 2.29608 Alpha virt. eigenvalues -- 2.30064 2.32923 2.33014 2.35662 2.37027 Alpha virt. eigenvalues -- 2.39163 2.42145 2.43429 2.44434 2.44810 Alpha virt. eigenvalues -- 2.45638 2.48159 2.48242 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54170 2.55564 2.58450 2.59446 2.60120 Alpha virt. eigenvalues -- 2.60716 2.63136 2.63887 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73445 2.75381 2.77409 2.77855 2.81135 Alpha virt. eigenvalues -- 2.82604 2.85032 2.85783 2.89833 2.93318 Alpha virt. eigenvalues -- 2.95612 2.97256 3.04670 3.07410 3.11395 Alpha virt. eigenvalues -- 3.24275 3.24913 3.26567 3.26794 3.27985 Alpha virt. eigenvalues -- 3.32657 3.36977 3.40040 3.43033 3.47483 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75670 4.05926 4.18898 Alpha virt. eigenvalues -- 4.21727 4.35461 4.41706 4.49210 4.52877 Alpha virt. eigenvalues -- 4.57799 4.65497 4.82765 5.03833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861588 0.511652 -0.048941 -0.029564 -0.028129 0.546190 2 C 0.511652 4.861688 0.546141 -0.028125 -0.029569 -0.048941 3 C -0.048941 0.546141 4.971145 0.372354 -0.034991 -0.023911 4 C -0.029564 -0.028125 0.372354 4.950580 0.338147 -0.035002 5 C -0.028129 -0.029569 -0.034991 0.338147 4.950602 0.372362 6 C 0.546190 -0.048941 -0.023911 -0.035002 0.372362 4.971081 7 H 0.376959 -0.050026 0.005962 -0.000096 0.005510 -0.050184 8 H -0.050023 0.376962 -0.050187 0.005509 -0.000095 0.005961 9 H 0.007435 -0.041026 0.372418 -0.049689 0.005246 0.000126 10 H 0.001738 -0.006035 -0.039899 0.385657 -0.033940 0.002435 11 H -0.006025 0.001735 0.002439 -0.033942 0.385653 -0.039885 12 H -0.041024 0.007435 0.000126 0.005247 -0.049691 0.372415 13 H 0.003711 0.001088 0.001529 -0.028223 0.362153 -0.033742 14 H 0.001087 0.003713 -0.033724 0.362165 -0.028226 0.001534 15 C -0.000122 -0.000122 0.000223 -0.000353 -0.000354 0.000223 16 C -0.022313 -0.017753 0.112305 -0.004415 -0.014401 -0.007049 17 C -0.017724 -0.022327 -0.007050 -0.014408 -0.004399 0.112278 18 H 0.000006 0.000006 -0.000072 0.000060 0.000060 -0.000072 19 H 0.002087 -0.004307 -0.018280 0.000395 0.000295 0.001023 20 H -0.004304 0.002089 0.001023 0.000296 0.000393 -0.018265 21 H -0.000063 -0.000064 0.000703 0.000439 0.000443 0.000703 22 O 0.000582 0.000486 -0.000381 0.000396 -0.005151 -0.010662 23 O 0.000486 0.000583 -0.010672 -0.005137 0.000395 -0.000381 7 8 9 10 11 12 1 C 0.376959 -0.050023 0.007435 0.001738 -0.006025 -0.041024 2 C -0.050026 0.376962 -0.041026 -0.006035 0.001735 0.007435 3 C 0.005962 -0.050187 0.372418 -0.039899 0.002439 0.000126 4 C -0.000096 0.005509 -0.049689 0.385657 -0.033942 0.005247 5 C 0.005510 -0.000095 0.005246 -0.033940 0.385653 -0.049691 6 C -0.050184 0.005961 0.000126 0.002435 -0.039885 0.372415 7 H 0.655784 -0.007978 -0.000152 -0.000001 -0.000043 -0.008626 8 H -0.007978 0.655784 -0.008626 -0.000043 -0.000001 -0.000152 9 H -0.000152 -0.008626 0.644879 -0.000941 -0.000120 -0.000005 10 H -0.000001 -0.000043 -0.000941 0.636234 -0.014116 -0.000120 11 H -0.000043 -0.000001 -0.000120 -0.014116 0.636244 -0.000944 12 H -0.008626 -0.000152 -0.000005 -0.000120 -0.000944 0.644883 13 H -0.000209 0.000018 -0.000161 0.004606 -0.042531 -0.001261 14 H 0.000018 -0.000209 -0.001265 -0.042524 0.004603 -0.000161 15 C 0.000000 0.000000 -0.000030 -0.000020 -0.000020 -0.000030 16 C -0.000046 0.000521 -0.008890 0.001981 0.000382 0.001179 17 C 0.000522 -0.000046 0.001180 0.000382 0.001980 -0.008881 18 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 19 H 0.000019 0.000359 -0.000751 -0.000067 0.000004 -0.000035 20 H 0.000358 0.000019 -0.000035 0.000004 -0.000067 -0.000748 21 H 0.000000 0.000000 0.000012 0.000089 0.000089 0.000012 22 O -0.000014 0.000001 -0.000013 -0.000028 0.000032 0.000538 23 O 0.000001 -0.000015 0.000539 0.000032 -0.000028 -0.000013 13 14 15 16 17 18 1 C 0.003711 0.001087 -0.000122 -0.022313 -0.017724 0.000006 2 C 0.001088 0.003713 -0.000122 -0.017753 -0.022327 0.000006 3 C 0.001529 -0.033724 0.000223 0.112305 -0.007050 -0.000072 4 C -0.028223 0.362165 -0.000353 -0.004415 -0.014408 0.000060 5 C 0.362153 -0.028226 -0.000354 -0.014401 -0.004399 0.000060 6 C -0.033742 0.001534 0.000223 -0.007049 0.112278 -0.000072 7 H -0.000209 0.000018 0.000000 -0.000046 0.000522 0.000000 8 H 0.000018 -0.000209 0.000000 0.000521 -0.000046 0.000000 9 H -0.000161 -0.001265 -0.000030 -0.008890 0.001180 0.000000 10 H 0.004606 -0.042524 -0.000020 0.001981 0.000382 -0.000002 11 H -0.042531 0.004603 -0.000020 0.000382 0.001980 -0.000002 12 H -0.001261 -0.000161 -0.000030 0.001179 -0.008881 0.000000 13 H 0.642353 -0.013682 -0.000771 0.000517 -0.010798 0.000255 14 H -0.013682 0.642331 -0.000768 -0.010775 0.000518 0.000254 15 C -0.000771 -0.000768 4.546191 -0.056681 -0.056679 0.376652 16 C 0.000517 -0.010775 -0.056681 4.864815 0.487552 0.003812 17 C -0.010798 0.000518 -0.056679 0.487552 4.864821 0.003813 18 H 0.000255 0.000254 0.376652 0.003812 0.003813 0.650466 19 H -0.000050 0.000552 0.005403 0.393100 -0.041982 0.000071 20 H 0.000553 -0.000050 0.005403 -0.041981 0.393095 0.000071 21 H -0.002386 -0.002379 0.371218 0.004752 0.004751 -0.074245 22 O 0.013120 0.000136 0.255530 -0.039777 0.227823 -0.035050 23 O 0.000136 0.013098 0.255534 0.227818 -0.039774 -0.035052 19 20 21 22 23 1 C 0.002087 -0.004304 -0.000063 0.000582 0.000486 2 C -0.004307 0.002089 -0.000064 0.000486 0.000583 3 C -0.018280 0.001023 0.000703 -0.000381 -0.010672 4 C 0.000395 0.000296 0.000439 0.000396 -0.005137 5 C 0.000295 0.000393 0.000443 -0.005151 0.000395 6 C 0.001023 -0.018265 0.000703 -0.010662 -0.000381 7 H 0.000019 0.000358 0.000000 -0.000014 0.000001 8 H 0.000359 0.000019 0.000000 0.000001 -0.000015 9 H -0.000751 -0.000035 0.000012 -0.000013 0.000539 10 H -0.000067 0.000004 0.000089 -0.000028 0.000032 11 H 0.000004 -0.000067 0.000089 0.000032 -0.000028 12 H -0.000035 -0.000748 0.000012 0.000538 -0.000013 13 H -0.000050 0.000553 -0.002386 0.013120 0.000136 14 H 0.000552 -0.000050 -0.002379 0.000136 0.013098 15 C 0.005403 0.005403 0.371218 0.255530 0.255534 16 C 0.393100 -0.041981 0.004752 -0.039777 0.227818 17 C -0.041982 0.393095 0.004751 0.227823 -0.039774 18 H 0.000071 0.000071 -0.074245 -0.035050 -0.035052 19 H 0.570502 -0.000318 -0.000396 0.002530 -0.035463 20 H -0.000318 0.570488 -0.000396 -0.035462 0.002530 21 H -0.000396 -0.000396 0.698745 -0.050699 -0.050701 22 O 0.002530 -0.035462 -0.050699 8.207614 -0.042335 23 O -0.035463 0.002530 -0.050701 -0.042335 8.207634 Mulliken charges: 1 1 C -0.065289 2 C -0.065283 3 C -0.118258 4 C -0.192291 5 C -0.192313 6 C -0.118237 7 H 0.072242 8 H 0.072240 9 H 0.079868 10 H 0.104579 11 H 0.104562 12 H 0.079856 13 H 0.103774 14 H 0.103755 15 C 0.299575 16 C 0.125348 17 C 0.125353 18 H 0.108968 19 H 0.125307 20 H 0.125303 21 H 0.099373 22 O -0.489215 23 O -0.489218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006954 2 C 0.006956 3 C -0.038390 4 C 0.016043 5 C 0.016024 6 C -0.038381 15 C 0.507916 16 C 0.250655 17 C 0.250656 22 O -0.489215 23 O -0.489218 Electronic spatial extent (au): = 1460.8209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3009 Y= -0.0001 Z= -0.2274 Tot= 0.3772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0172 YY= -66.3013 ZZ= -61.1335 XY= -0.0001 XZ= 2.5802 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5332 YY= -1.8173 ZZ= 3.3505 XY= -0.0001 XZ= 2.5802 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3683 YYY= -0.0021 ZZZ= -4.4635 XYY= -4.5796 XXY= 0.0019 XXZ= 2.4206 XZZ= 4.3618 YZZ= 0.0005 YYZ= -4.5691 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.7606 YYYY= -454.4607 ZZZZ= -400.8253 XXXY= 0.0012 XXXZ= 25.0856 YYYX= -0.0035 YYYZ= 0.0018 ZZZX= -1.5776 ZZZY= -0.0031 XXYY= -270.1087 XXZZ= -230.5245 YYZZ= -137.1150 XXYZ= 0.0030 YYXZ= 2.5002 ZZXY= -0.0013 N-N= 6.508691718888D+02 E-N=-2.466752513704D+03 KE= 4.958816437087D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RB3LYP|6-31G(d,p)|C9H12O2|SH5214|02 -Mar-2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.2449716423,-0. 030488923,0.0458643488|C,-1.2448778539,-1.4373699678,0.0454791976|C,-0 .3005573581,-2.0980971629,0.8170170428|C,0.1462803458,-1.5132108571,2. 1410578688|C,0.1465138006,0.0444809144,2.1413642087|C,-0.3007167515,0. 6299727069,0.8177278388|H,-1.8126412407,0.5104337282,-0.707678193|H,-1 .8124348509,-1.9779535148,-0.7083928684|H,-0.1990018074,-3.1776048015, 0.7223294704|H,-0.5430328203,-1.876218286,2.9147339377|H,-0.5422372473 ,0.4074083471,2.9155745211|H,-0.199308964,1.7095391383,0.7235398385|H, 1.1288546148,0.4490996499,2.4058563791|H,1.1283613625,-1.9181992625,2. 4059670587|C,3.3017228029,-0.7343703385,1.0405276074|C,1.6116445405,-1 .4287750772,-0.2959802706|C,1.6117384771,-0.0390851527,-0.2956791757|H ,4.379212683,-0.7344097562,0.8284397882|H,1.3303197188,-2.0761953553,- 1.1091445861|H,1.3304572067,0.6087770595,-1.1085092343|H,3.132584173,- 0.7345933195,2.1264574699|O,2.6939312676,0.4137620204,0.4552444335|O,2 .6937496731,-1.8821393398,0.454757318||Version=EM64W-G09RevD.01|State= 1-A|HF=-500.506565|RMSD=4.735e-009|RMSF=3.437e-006|Dipole=0.115435,-0. 0000152,-0.0932362|Quadrupole=-1.012696,-1.3511162,2.3638122,-0.000877 6,2.0311113,-0.0008788|PG=C01 [X(C9H12O2)]||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 28 minutes 57.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 14:56:58 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\zz transition states\exercise 2\cyclohexadiene_13dioxole_exo_TS_b3lyp.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2449716423,-0.030488923,0.0458643488 C,0,-1.2448778539,-1.4373699678,0.0454791976 C,0,-0.3005573581,-2.0980971629,0.8170170428 C,0,0.1462803458,-1.5132108571,2.1410578688 C,0,0.1465138006,0.0444809144,2.1413642087 C,0,-0.3007167515,0.6299727069,0.8177278388 H,0,-1.8126412407,0.5104337282,-0.707678193 H,0,-1.8124348509,-1.9779535148,-0.7083928684 H,0,-0.1990018074,-3.1776048015,0.7223294704 H,0,-0.5430328203,-1.876218286,2.9147339377 H,0,-0.5422372473,0.4074083471,2.9155745211 H,0,-0.199308964,1.7095391383,0.7235398385 H,0,1.1288546148,0.4490996499,2.4058563791 H,0,1.1283613625,-1.9181992625,2.4059670587 C,0,3.3017228029,-0.7343703385,1.0405276074 C,0,1.6116445405,-1.4287750772,-0.2959802706 C,0,1.6117384771,-0.0390851527,-0.2956791757 H,0,4.379212683,-0.7344097562,0.8284397882 H,0,1.3303197188,-2.0761953553,-1.1091445861 H,0,1.3304572067,0.6087770595,-1.1085092343 H,0,3.132584173,-0.7345933195,2.1264574699 O,0,2.6939312676,0.4137620204,0.4552444335 O,0,2.6937496731,-1.8821393398,0.454757318 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4069 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3869 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3869 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0875 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5149 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0884 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3116 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.098 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0948 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5149 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.098 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0948 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.3119 calculate D2E/DX2 analytically ! ! R17 R(13,21) 2.344 calculate D2E/DX2 analytically ! ! R18 R(14,21) 2.3443 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0982 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.099 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4248 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4248 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3897 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0768 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0768 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4445 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8177 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2743 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4433 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8175 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2754 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2063 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.1854 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 99.0588 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.56 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 93.7288 calculate D2E/DX2 analytically ! ! A12 A(9,3,16) 99.6782 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7252 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.6408 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.4661 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.3038 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 111.6986 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.6856 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7233 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.3049 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 111.7003 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6482 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.4595 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.6845 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.213 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.1835 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 99.0536 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5606 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 93.7116 calculate D2E/DX2 analytically ! ! A30 A(12,6,17) 99.689 calculate D2E/DX2 analytically ! ! A31 A(5,13,21) 123.4758 calculate D2E/DX2 analytically ! ! A32 A(4,14,21) 123.4537 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 109.9884 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.8302 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8305 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.9008 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.9004 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3506 calculate D2E/DX2 analytically ! ! A39 A(3,16,17) 106.8284 calculate D2E/DX2 analytically ! ! A40 A(3,16,19) 88.4752 calculate D2E/DX2 analytically ! ! A41 A(3,16,23) 106.7924 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 126.9714 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 108.9849 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 114.4745 calculate D2E/DX2 analytically ! ! A45 A(6,17,16) 106.8249 calculate D2E/DX2 analytically ! ! A46 A(6,17,20) 88.472 calculate D2E/DX2 analytically ! ! A47 A(6,17,22) 106.7972 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 126.9748 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 108.9829 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 114.475 calculate D2E/DX2 analytically ! ! A51 A(13,21,14) 60.6544 calculate D2E/DX2 analytically ! ! A52 A(13,21,15) 104.4324 calculate D2E/DX2 analytically ! ! A53 A(14,21,15) 104.4468 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 106.9117 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 106.911 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -166.2374 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 166.2425 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0032 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -34.532 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.6877 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) 65.1769 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 159.2923 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.5119 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,17) -100.9988 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 34.5411 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.6916 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -65.1898 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -159.2846 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.5173 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 100.9845 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -32.7331 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 87.8825 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -157.7053 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.5928 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -66.7917 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 47.6205 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) 70.0061 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,10) -169.3784 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) -54.9662 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,17) 56.4927 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,19) -71.8596 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,23) 172.9984 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,17) -64.9027 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,19) 166.7449 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,23) 51.603 calculate D2E/DX2 analytically ! ! D32 D(9,3,16,17) 178.371 calculate D2E/DX2 analytically ! ! D33 D(9,3,16,19) 50.0187 calculate D2E/DX2 analytically ! ! D34 D(9,3,16,23) -65.1233 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0244 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 119.6917 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -123.7125 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -119.6342 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0331 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.6289 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 123.7703 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.5624 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0334 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,21) 101.6752 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,21) -23.8898 calculate D2E/DX2 analytically ! ! D46 D(10,4,14,21) -142.6597 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 32.6949 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -172.619 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) -70.0289 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -87.9256 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 66.7604 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,17) 169.3506 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 157.6629 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -47.651 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,17) 54.9392 calculate D2E/DX2 analytically ! ! D56 D(4,5,13,21) 23.8468 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,21) -101.712 calculate D2E/DX2 analytically ! ! D58 D(11,5,13,21) 142.6181 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,16) -56.4865 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,20) 71.8675 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,22) -172.9905 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,16) 64.9109 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,20) -166.735 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,22) -51.5931 calculate D2E/DX2 analytically ! ! D65 D(12,6,17,16) -178.3643 calculate D2E/DX2 analytically ! ! D66 D(12,6,17,20) -50.0103 calculate D2E/DX2 analytically ! ! D67 D(12,6,17,22) 65.1316 calculate D2E/DX2 analytically ! ! D68 D(5,13,21,14) -25.8122 calculate D2E/DX2 analytically ! ! D69 D(5,13,21,15) 72.8634 calculate D2E/DX2 analytically ! ! D70 D(4,14,21,13) 25.8304 calculate D2E/DX2 analytically ! ! D71 D(4,14,21,15) -72.821 calculate D2E/DX2 analytically ! ! D72 D(18,15,21,13) 148.5731 calculate D2E/DX2 analytically ! ! D73 D(18,15,21,14) -148.5734 calculate D2E/DX2 analytically ! ! D74 D(22,15,21,13) 27.5367 calculate D2E/DX2 analytically ! ! D75 D(22,15,21,14) 90.3902 calculate D2E/DX2 analytically ! ! D76 D(23,15,21,13) -90.3904 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,14) -27.5369 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 128.4376 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -110.431 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) 9.0652 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -128.4367 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 110.4319 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) -9.0645 calculate D2E/DX2 analytically ! ! D84 D(3,16,17,6) -0.0018 calculate D2E/DX2 analytically ! ! D85 D(3,16,17,20) -101.1174 calculate D2E/DX2 analytically ! ! D86 D(3,16,17,22) 115.0409 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,6) 101.1196 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0039 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) -143.8377 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,6) -115.0417 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) 143.8427 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) 0.001 calculate D2E/DX2 analytically ! ! D93 D(3,16,23,15) -109.3999 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) 5.6633 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) 154.4677 calculate D2E/DX2 analytically ! ! D96 D(6,17,22,15) 109.3957 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) -5.6649 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) -154.4731 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 -1.244972 -0.030489 0.045864 2 6 0 -1.244878 -1.437370 0.045479 3 6 0 -0.300557 -2.098097 0.817017 4 6 0 0.146280 -1.513211 2.141058 5 6 0 0.146514 0.044481 2.141364 6 6 0 -0.300717 0.629973 0.817728 7 1 0 -1.812641 0.510434 -0.707678 8 1 0 -1.812435 -1.977954 -0.708393 9 1 0 -0.199002 -3.177605 0.722329 10 1 0 -0.543033 -1.876218 2.914734 11 1 0 -0.542237 0.407408 2.915575 12 1 0 -0.199309 1.709539 0.723540 13 1 0 1.128855 0.449100 2.405856 14 1 0 1.128361 -1.918199 2.405967 15 6 0 3.301723 -0.734370 1.040528 16 6 0 1.611645 -1.428775 -0.295980 17 6 0 1.611738 -0.039085 -0.295679 18 1 0 4.379213 -0.734410 0.828440 19 1 0 1.330320 -2.076195 -1.109145 20 1 0 1.330457 0.608777 -1.108509 21 1 0 3.132584 -0.734593 2.126457 22 8 0 2.693931 0.413762 0.455244 23 8 0 2.693750 -1.882139 0.454757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406881 0.000000 3 C 2.400333 1.386929 0.000000 4 C 2.919569 2.516450 1.514873 0.000000 5 C 2.516540 2.919689 2.558204 1.557692 0.000000 6 C 1.386939 2.400357 2.728070 2.558172 1.514869 7 H 1.087507 2.164149 3.378687 4.005972 3.488903 8 H 2.164148 1.087508 2.151066 3.488828 4.006100 9 H 3.384671 2.140187 1.088401 2.214095 3.537637 10 H 3.482793 2.986268 2.123309 1.097953 2.182352 11 H 2.986775 3.483441 3.277180 2.182364 1.097951 12 H 2.140176 3.384674 3.810129 3.537641 2.214100 13 H 3.381511 3.842493 3.325032 2.210483 1.094836 14 H 3.842687 3.381622 2.144513 1.094840 2.210464 15 C 4.707147 4.707006 3.858255 3.431410 3.431296 16 C 3.198799 2.876871 2.311552 2.844921 3.202771 17 C 2.877068 3.198726 3.022333 3.202858 2.844828 18 H 5.721833 5.721676 4.874425 4.499690 4.499576 19 H 3.485841 2.893596 2.523953 3.504671 4.057644 20 H 2.893799 3.485794 3.700679 4.057683 3.504544 21 H 4.897716 4.897605 3.919214 3.086174 3.086065 22 O 3.984960 4.371363 3.925211 3.611885 3.077126 23 O 4.371422 3.984735 3.023863 3.077226 3.611775 6 7 8 9 10 6 C 0.000000 7 H 2.151062 0.000000 8 H 3.378700 2.488387 0.000000 9 H 3.810130 4.272047 2.467650 0.000000 10 H 3.276758 4.519943 3.840414 2.572664 0.000000 11 H 2.123400 3.840898 4.520674 4.216688 2.283627 12 H 1.088402 2.467606 4.272026 4.887144 4.216294 13 H 2.144421 4.283720 4.923446 4.213128 2.908826 14 H 3.325349 4.923672 4.283817 2.486490 1.747617 15 C 3.858580 5.546393 5.546155 4.280855 4.427032 16 C 3.022567 3.956736 3.492277 2.715474 3.892496 17 C 2.311882 3.492577 3.956578 3.763699 4.280753 18 H 4.874771 6.499873 6.499597 5.190425 5.466704 19 H 3.700873 4.090236 3.169725 2.627970 4.443089 20 H 2.524196 3.170080 4.090115 4.475254 5.086418 21 H 3.919486 5.834181 5.833998 4.363410 3.928721 22 O 3.024245 4.655205 5.232752 4.619341 4.665944 23 O 3.925466 5.232898 4.654868 3.180855 4.065499 11 12 13 14 15 11 H 0.000000 12 H 2.572579 0.000000 13 H 1.747598 2.486547 0.000000 14 H 2.908445 4.213521 2.367299 0.000000 15 C 4.426679 4.281401 2.825965 2.826548 0.000000 16 C 4.280755 3.764039 3.325571 2.788121 2.263806 17 C 3.892444 2.715951 2.787435 3.326201 2.263828 18 H 5.466310 5.191026 3.801811 3.802366 1.098165 19 H 5.086563 4.475520 4.332774 3.524452 3.210610 20 H 4.443060 2.628358 3.523763 4.333358 3.210653 21 H 3.928255 4.363883 2.343955 2.344346 1.099023 22 O 4.065225 3.181487 2.501120 3.419703 1.424842 23 O 4.665754 4.619760 3.419117 2.501791 1.424827 16 17 18 19 20 16 C 0.000000 17 C 1.389690 0.000000 18 H 3.066904 3.066926 0.000000 19 H 1.076816 2.211502 3.853618 0.000000 20 H 2.211535 1.076818 3.853678 2.684972 0.000000 21 H 2.943357 2.943374 1.799703 3.939184 3.939202 22 O 2.265089 1.392874 2.073101 3.241394 2.083847 23 O 1.392874 2.265116 2.073091 2.083840 3.241455 21 22 23 21 H 0.000000 22 O 2.074630 0.000000 23 O 2.074613 2.295901 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 -2.110452 0.703207 -0.723115 2 6 0 -2.110246 -0.703674 -0.722944 3 6 0 -1.191199 -1.364021 0.078845 4 6 0 -0.787246 -0.778581 1.416351 5 6 0 -0.787133 0.779111 1.416053 6 6 0 -1.191574 1.364048 0.078479 7 1 0 -2.653614 1.243788 -1.494750 8 1 0 -2.653208 -1.244600 -1.494480 9 1 0 -1.086572 -2.443558 -0.012101 10 1 0 -1.501077 -1.141344 2.167584 11 1 0 -1.500470 1.142283 2.167553 12 1 0 -1.087264 2.443586 -0.012821 13 1 0 0.186158 1.183915 1.711864 14 1 0 0.185829 -1.183384 1.712889 15 6 0 2.401925 0.000093 0.417639 16 6 0 0.755786 -0.694974 -0.972297 17 6 0 0.755771 0.694716 -0.972539 18 1 0 3.485683 0.000061 0.240339 19 1 0 0.500823 -1.342736 -1.793839 20 1 0 0.500750 1.342237 -1.794255 21 1 0 2.197925 0.000280 1.497563 22 8 0 1.813204 1.147946 -0.187353 23 8 0 1.813201 -1.147955 -0.186944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9115933 1.0147440 0.9503095 Standard basis: 6-31G(d,p) (6D, 7F) There are 225 symmetry adapted cartesian basis functions of A symmetry. There are 225 symmetry adapted basis functions of A symmetry. 225 basis functions, 392 primitive gaussians, 225 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.8691718888 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 225 RedAO= T EigKep= 1.00D-03 NBF= 225 NBsUse= 225 1.00D-06 EigRej= -1.00D+00 NBFU= 225 Initial guess from the checkpoint file: "H:\zz transition states\exercise 2\cyclohexadiene_13dioxole_exo_TS_b3lyp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.506565044 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 225 NBasis= 225 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 225 NOA= 41 NOB= 41 NVA= 184 NVB= 184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.05D-14 1.39D-09 XBig12= 1.79D+02 8.76D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.05D-14 1.39D-09 XBig12= 3.30D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 1.05D-14 1.39D-09 XBig12= 2.75D-01 9.57D-02. 69 vectors produced by pass 3 Test12= 1.05D-14 1.39D-09 XBig12= 6.80D-04 3.91D-03. 69 vectors produced by pass 4 Test12= 1.05D-14 1.39D-09 XBig12= 1.05D-06 1.85D-04. 57 vectors produced by pass 5 Test12= 1.05D-14 1.39D-09 XBig12= 1.22D-09 5.93D-06. 5 vectors produced by pass 6 Test12= 1.05D-14 1.39D-09 XBig12= 1.38D-12 2.73D-07. 2 vectors produced by pass 7 Test12= 1.05D-14 1.39D-09 XBig12= 1.14D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 409 with 72 vectors. Isotropic polarizability for W= 0.000000 102.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17741 -19.17740 -10.29325 -10.23913 -10.23855 Alpha occ. eigenvalues -- -10.18675 -10.18673 -10.18061 -10.18043 -10.16952 Alpha occ. eigenvalues -- -10.16902 -1.10743 -1.01346 -0.82960 -0.76603 Alpha occ. eigenvalues -- -0.73396 -0.72892 -0.64385 -0.61433 -0.60390 Alpha occ. eigenvalues -- -0.58461 -0.53191 -0.51125 -0.49364 -0.46948 Alpha occ. eigenvalues -- -0.44622 -0.44318 -0.44090 -0.40589 -0.39729 Alpha occ. eigenvalues -- -0.38930 -0.38390 -0.37337 -0.35540 -0.34901 Alpha occ. eigenvalues -- -0.32827 -0.31907 -0.31685 -0.28639 -0.19840 Alpha occ. eigenvalues -- -0.18616 Alpha virt. eigenvalues -- -0.00763 0.00954 0.08359 0.11235 0.11804 Alpha virt. eigenvalues -- 0.12093 0.12310 0.13534 0.14372 0.14546 Alpha virt. eigenvalues -- 0.16316 0.17130 0.17726 0.19269 0.19699 Alpha virt. eigenvalues -- 0.20331 0.22865 0.23589 0.24205 0.24832 Alpha virt. eigenvalues -- 0.30317 0.31164 0.32470 0.36850 0.42941 Alpha virt. eigenvalues -- 0.47106 0.47508 0.48508 0.50604 0.52006 Alpha virt. eigenvalues -- 0.54455 0.54457 0.54649 0.56783 0.57683 Alpha virt. eigenvalues -- 0.60393 0.60772 0.61228 0.63136 0.66182 Alpha virt. eigenvalues -- 0.67516 0.70391 0.71606 0.73550 0.74798 Alpha virt. eigenvalues -- 0.76531 0.78403 0.78729 0.79542 0.81923 Alpha virt. eigenvalues -- 0.83522 0.83625 0.84762 0.86002 0.86366 Alpha virt. eigenvalues -- 0.86783 0.87210 0.87919 0.90083 0.91501 Alpha virt. eigenvalues -- 0.92343 0.94176 0.99475 1.00113 1.01421 Alpha virt. eigenvalues -- 1.01446 1.07574 1.08805 1.09964 1.13574 Alpha virt. eigenvalues -- 1.13782 1.17556 1.19387 1.23492 1.25413 Alpha virt. eigenvalues -- 1.32782 1.33259 1.35519 1.37541 1.37718 Alpha virt. eigenvalues -- 1.39079 1.42798 1.45749 1.46390 1.53865 Alpha virt. eigenvalues -- 1.58275 1.62009 1.66130 1.68204 1.70186 Alpha virt. eigenvalues -- 1.71892 1.72679 1.75094 1.82025 1.84669 Alpha virt. eigenvalues -- 1.85738 1.85856 1.86687 1.89240 1.90825 Alpha virt. eigenvalues -- 1.93107 1.93643 1.93852 1.94835 1.94980 Alpha virt. eigenvalues -- 1.97466 2.01521 2.01645 2.04340 2.05463 Alpha virt. eigenvalues -- 2.05647 2.07353 2.09078 2.13134 2.14939 Alpha virt. eigenvalues -- 2.21399 2.25846 2.26459 2.27527 2.29608 Alpha virt. eigenvalues -- 2.30064 2.32923 2.33014 2.35662 2.37027 Alpha virt. eigenvalues -- 2.39163 2.42145 2.43429 2.44434 2.44810 Alpha virt. eigenvalues -- 2.45638 2.48159 2.48242 2.50093 2.53533 Alpha virt. eigenvalues -- 2.54170 2.55564 2.58450 2.59446 2.60120 Alpha virt. eigenvalues -- 2.60716 2.63136 2.63887 2.70086 2.72591 Alpha virt. eigenvalues -- 2.73445 2.75381 2.77409 2.77855 2.81135 Alpha virt. eigenvalues -- 2.82604 2.85032 2.85783 2.89833 2.93318 Alpha virt. eigenvalues -- 2.95612 2.97256 3.04670 3.07410 3.11395 Alpha virt. eigenvalues -- 3.24275 3.24913 3.26567 3.26794 3.27985 Alpha virt. eigenvalues -- 3.32657 3.36977 3.40040 3.43033 3.47483 Alpha virt. eigenvalues -- 3.55595 3.63655 3.75670 4.05926 4.18898 Alpha virt. eigenvalues -- 4.21727 4.35461 4.41706 4.49210 4.52877 Alpha virt. eigenvalues -- 4.57799 4.65497 4.82765 5.03833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.861588 0.511652 -0.048941 -0.029564 -0.028129 0.546190 2 C 0.511652 4.861689 0.546141 -0.028125 -0.029569 -0.048941 3 C -0.048941 0.546141 4.971144 0.372354 -0.034991 -0.023911 4 C -0.029564 -0.028125 0.372354 4.950580 0.338147 -0.035002 5 C -0.028129 -0.029569 -0.034991 0.338147 4.950601 0.372362 6 C 0.546190 -0.048941 -0.023911 -0.035002 0.372362 4.971082 7 H 0.376959 -0.050026 0.005962 -0.000096 0.005510 -0.050184 8 H -0.050023 0.376962 -0.050187 0.005509 -0.000095 0.005961 9 H 0.007435 -0.041026 0.372418 -0.049689 0.005246 0.000126 10 H 0.001738 -0.006035 -0.039899 0.385657 -0.033940 0.002435 11 H -0.006025 0.001735 0.002439 -0.033942 0.385653 -0.039885 12 H -0.041024 0.007435 0.000126 0.005247 -0.049691 0.372415 13 H 0.003711 0.001088 0.001529 -0.028223 0.362153 -0.033742 14 H 0.001087 0.003713 -0.033724 0.362165 -0.028226 0.001534 15 C -0.000122 -0.000122 0.000223 -0.000353 -0.000354 0.000223 16 C -0.022313 -0.017753 0.112305 -0.004415 -0.014401 -0.007049 17 C -0.017724 -0.022327 -0.007050 -0.014408 -0.004399 0.112278 18 H 0.000006 0.000006 -0.000072 0.000060 0.000060 -0.000072 19 H 0.002087 -0.004307 -0.018280 0.000395 0.000295 0.001023 20 H -0.004304 0.002089 0.001023 0.000296 0.000393 -0.018265 21 H -0.000063 -0.000064 0.000703 0.000439 0.000443 0.000703 22 O 0.000582 0.000486 -0.000381 0.000396 -0.005151 -0.010662 23 O 0.000486 0.000583 -0.010672 -0.005137 0.000395 -0.000381 7 8 9 10 11 12 1 C 0.376959 -0.050023 0.007435 0.001738 -0.006025 -0.041024 2 C -0.050026 0.376962 -0.041026 -0.006035 0.001735 0.007435 3 C 0.005962 -0.050187 0.372418 -0.039899 0.002439 0.000126 4 C -0.000096 0.005509 -0.049689 0.385657 -0.033942 0.005247 5 C 0.005510 -0.000095 0.005246 -0.033940 0.385653 -0.049691 6 C -0.050184 0.005961 0.000126 0.002435 -0.039885 0.372415 7 H 0.655784 -0.007978 -0.000152 -0.000001 -0.000043 -0.008626 8 H -0.007978 0.655784 -0.008626 -0.000043 -0.000001 -0.000152 9 H -0.000152 -0.008626 0.644879 -0.000941 -0.000120 -0.000005 10 H -0.000001 -0.000043 -0.000941 0.636235 -0.014116 -0.000120 11 H -0.000043 -0.000001 -0.000120 -0.014116 0.636245 -0.000944 12 H -0.008626 -0.000152 -0.000005 -0.000120 -0.000944 0.644883 13 H -0.000209 0.000018 -0.000161 0.004606 -0.042531 -0.001261 14 H 0.000018 -0.000209 -0.001265 -0.042525 0.004603 -0.000161 15 C 0.000000 0.000000 -0.000030 -0.000020 -0.000020 -0.000030 16 C -0.000046 0.000521 -0.008890 0.001981 0.000382 0.001179 17 C 0.000522 -0.000046 0.001180 0.000382 0.001980 -0.008881 18 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 19 H 0.000019 0.000359 -0.000751 -0.000067 0.000004 -0.000035 20 H 0.000358 0.000019 -0.000035 0.000004 -0.000067 -0.000748 21 H 0.000000 0.000000 0.000012 0.000089 0.000089 0.000012 22 O -0.000014 0.000001 -0.000013 -0.000028 0.000032 0.000538 23 O 0.000001 -0.000015 0.000539 0.000032 -0.000028 -0.000013 13 14 15 16 17 18 1 C 0.003711 0.001087 -0.000122 -0.022313 -0.017724 0.000006 2 C 0.001088 0.003713 -0.000122 -0.017753 -0.022327 0.000006 3 C 0.001529 -0.033724 0.000223 0.112305 -0.007050 -0.000072 4 C -0.028223 0.362165 -0.000353 -0.004415 -0.014408 0.000060 5 C 0.362153 -0.028226 -0.000354 -0.014401 -0.004399 0.000060 6 C -0.033742 0.001534 0.000223 -0.007049 0.112278 -0.000072 7 H -0.000209 0.000018 0.000000 -0.000046 0.000522 0.000000 8 H 0.000018 -0.000209 0.000000 0.000521 -0.000046 0.000000 9 H -0.000161 -0.001265 -0.000030 -0.008890 0.001180 0.000000 10 H 0.004606 -0.042525 -0.000020 0.001981 0.000382 -0.000002 11 H -0.042531 0.004603 -0.000020 0.000382 0.001980 -0.000002 12 H -0.001261 -0.000161 -0.000030 0.001179 -0.008881 0.000000 13 H 0.642353 -0.013682 -0.000771 0.000517 -0.010798 0.000255 14 H -0.013682 0.642331 -0.000768 -0.010775 0.000518 0.000254 15 C -0.000771 -0.000768 4.546191 -0.056681 -0.056679 0.376652 16 C 0.000517 -0.010775 -0.056681 4.864815 0.487552 0.003812 17 C -0.010798 0.000518 -0.056679 0.487552 4.864820 0.003813 18 H 0.000255 0.000254 0.376652 0.003812 0.003813 0.650466 19 H -0.000050 0.000552 0.005403 0.393100 -0.041982 0.000071 20 H 0.000553 -0.000050 0.005403 -0.041981 0.393095 0.000071 21 H -0.002386 -0.002379 0.371218 0.004752 0.004751 -0.074245 22 O 0.013120 0.000136 0.255530 -0.039777 0.227824 -0.035050 23 O 0.000136 0.013098 0.255534 0.227818 -0.039774 -0.035052 19 20 21 22 23 1 C 0.002087 -0.004304 -0.000063 0.000582 0.000486 2 C -0.004307 0.002089 -0.000064 0.000486 0.000583 3 C -0.018280 0.001023 0.000703 -0.000381 -0.010672 4 C 0.000395 0.000296 0.000439 0.000396 -0.005137 5 C 0.000295 0.000393 0.000443 -0.005151 0.000395 6 C 0.001023 -0.018265 0.000703 -0.010662 -0.000381 7 H 0.000019 0.000358 0.000000 -0.000014 0.000001 8 H 0.000359 0.000019 0.000000 0.000001 -0.000015 9 H -0.000751 -0.000035 0.000012 -0.000013 0.000539 10 H -0.000067 0.000004 0.000089 -0.000028 0.000032 11 H 0.000004 -0.000067 0.000089 0.000032 -0.000028 12 H -0.000035 -0.000748 0.000012 0.000538 -0.000013 13 H -0.000050 0.000553 -0.002386 0.013120 0.000136 14 H 0.000552 -0.000050 -0.002379 0.000136 0.013098 15 C 0.005403 0.005403 0.371218 0.255530 0.255534 16 C 0.393100 -0.041981 0.004752 -0.039777 0.227818 17 C -0.041982 0.393095 0.004751 0.227824 -0.039774 18 H 0.000071 0.000071 -0.074245 -0.035050 -0.035052 19 H 0.570502 -0.000318 -0.000396 0.002530 -0.035463 20 H -0.000318 0.570488 -0.000396 -0.035462 0.002530 21 H -0.000396 -0.000396 0.698746 -0.050699 -0.050701 22 O 0.002530 -0.035462 -0.050699 8.207613 -0.042335 23 O -0.035463 0.002530 -0.050701 -0.042335 8.207634 Mulliken charges: 1 1 C -0.065289 2 C -0.065284 3 C -0.118258 4 C -0.192291 5 C -0.192313 6 C -0.118238 7 H 0.072242 8 H 0.072240 9 H 0.079868 10 H 0.104579 11 H 0.104562 12 H 0.079856 13 H 0.103774 14 H 0.103755 15 C 0.299575 16 C 0.125348 17 C 0.125353 18 H 0.108968 19 H 0.125307 20 H 0.125303 21 H 0.099373 22 O -0.489215 23 O -0.489218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006954 2 C 0.006956 3 C -0.038390 4 C 0.016043 5 C 0.016024 6 C -0.038382 15 C 0.507916 16 C 0.250655 17 C 0.250657 22 O -0.489215 23 O -0.489218 APT charges: 1 1 C -0.101063 2 C -0.101201 3 C 0.121151 4 C 0.066275 5 C 0.066256 6 C 0.121076 7 H 0.003831 8 H 0.003831 9 H -0.025321 10 H -0.040485 11 H -0.040483 12 H -0.025334 13 H -0.019693 14 H -0.019713 15 C 0.781612 16 C 0.343625 17 C 0.343647 18 H -0.076017 19 H 0.009961 20 H 0.009967 21 H -0.067905 22 O -0.677054 23 O -0.676963 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097232 2 C -0.097370 3 C 0.095830 4 C 0.006077 5 C 0.006080 6 C 0.095742 15 C 0.637691 16 C 0.353586 17 C 0.353614 22 O -0.677054 23 O -0.676963 Electronic spatial extent (au): = 1460.8209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3009 Y= -0.0001 Z= -0.2274 Tot= 0.3772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0172 YY= -66.3013 ZZ= -61.1335 XY= -0.0001 XZ= 2.5802 YZ= 0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5332 YY= -1.8173 ZZ= 3.3505 XY= -0.0001 XZ= 2.5802 YZ= 0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.3684 YYY= -0.0021 ZZZ= -4.4635 XYY= -4.5795 XXY= 0.0019 XXZ= 2.4206 XZZ= 4.3618 YZZ= 0.0005 YYZ= -4.5691 XYZ= 0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1024.7608 YYYY= -454.4607 ZZZZ= -400.8253 XXXY= 0.0012 XXXZ= 25.0856 YYYX= -0.0035 YYYZ= 0.0018 ZZZX= -1.5776 ZZZY= -0.0031 XXYY= -270.1087 XXZZ= -230.5246 YYZZ= -137.1150 XXYZ= 0.0030 YYXZ= 2.5002 ZZXY= -0.0013 N-N= 6.508691718888D+02 E-N=-2.466752504543D+03 KE= 4.958816411980D+02 Exact polarizability: 122.000 0.001 97.332 6.359 0.001 86.881 Approx polarizability: 206.159 0.006 182.116 7.885 -0.003 129.080 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 --- -530.8336 -6.6184 -0.0009 0.0007 0.0007 0.9799 Low frequencies --- 12.5580 99.4953 123.4228 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.6516116 4.9887879 9.0893290 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 -- -530.8336 99.4906 123.4196 Red. masses -- 6.9483 4.2785 2.4456 Frc consts -- 1.1536 0.0250 0.0219 IR Inten -- 0.4243 0.0079 10.1943 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.08 -0.09 -0.02 0.02 0.00 0.02 2 6 0.01 0.06 -0.03 0.08 -0.09 0.02 0.02 0.00 0.02 3 6 0.33 0.08 -0.14 0.19 0.06 0.01 0.01 0.00 0.03 4 6 0.00 0.00 0.02 0.08 0.15 0.02 -0.02 0.00 0.04 5 6 0.00 0.00 0.02 -0.08 0.15 -0.02 -0.02 0.00 0.04 6 6 0.33 -0.08 -0.14 -0.19 0.06 -0.01 0.01 0.00 0.03 7 1 -0.16 0.00 0.14 -0.14 -0.17 -0.03 0.03 0.00 0.01 8 1 -0.16 0.00 0.14 0.14 -0.17 0.03 0.03 0.00 0.01 9 1 0.15 0.06 -0.05 0.31 0.06 0.07 0.02 0.00 0.03 10 1 -0.11 -0.02 -0.10 0.07 0.10 -0.02 -0.05 0.01 0.02 11 1 -0.11 0.02 -0.10 -0.07 0.10 0.02 -0.05 -0.01 0.02 12 1 0.15 -0.06 -0.05 -0.31 0.06 -0.07 0.02 0.00 0.03 13 1 -0.03 -0.01 0.14 -0.09 0.24 -0.08 -0.04 0.01 0.07 14 1 -0.03 0.01 0.14 0.09 0.24 0.08 -0.04 -0.01 0.07 15 6 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.18 0.00 0.15 16 6 -0.28 -0.10 0.20 -0.05 0.06 -0.06 0.00 0.00 -0.02 17 6 -0.28 0.10 0.20 0.05 0.06 0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 -0.01 0.00 -0.18 0.00 -0.11 0.00 0.63 19 1 0.23 0.15 -0.19 -0.07 0.18 -0.15 -0.04 0.00 -0.01 20 1 0.23 -0.15 -0.19 0.07 0.18 0.15 -0.04 0.00 -0.01 21 1 -0.04 0.00 -0.01 0.00 -0.30 0.00 -0.67 0.00 0.06 22 8 -0.03 -0.02 -0.03 0.03 -0.08 0.15 0.09 -0.01 -0.13 23 8 -0.03 0.02 -0.03 -0.03 -0.08 -0.16 0.09 0.01 -0.13 4 5 6 A A A Frequencies -- 135.6703 174.5672 202.8364 Red. masses -- 4.5362 4.1087 1.8502 Frc consts -- 0.0492 0.0738 0.0448 IR Inten -- 0.0177 0.5840 0.0374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.08 -0.05 0.00 0.06 0.02 0.03 -0.02 2 6 0.08 0.02 -0.08 -0.05 0.00 0.06 -0.02 0.03 0.02 3 6 0.21 0.07 -0.16 0.04 0.00 -0.06 0.00 0.02 -0.01 4 6 -0.03 -0.01 -0.05 0.22 0.00 -0.11 0.16 -0.01 -0.05 5 6 0.03 -0.01 0.05 0.22 0.00 -0.11 -0.16 -0.01 0.05 6 6 -0.21 0.07 0.16 0.04 0.00 -0.06 0.00 0.02 0.01 7 1 -0.16 0.05 0.15 -0.16 0.00 0.13 0.06 0.03 -0.06 8 1 0.16 0.05 -0.15 -0.16 0.00 0.13 -0.06 0.03 0.06 9 1 0.28 0.08 -0.22 0.04 0.00 -0.07 -0.03 0.01 -0.02 10 1 -0.20 -0.04 -0.23 0.31 0.00 -0.02 0.42 -0.21 0.10 11 1 0.20 -0.04 0.23 0.31 -0.01 -0.02 -0.42 -0.21 -0.10 12 1 -0.28 0.08 0.22 0.04 0.00 -0.07 0.03 0.01 0.02 13 1 0.10 -0.05 -0.13 0.24 0.02 -0.23 -0.31 0.16 0.31 14 1 -0.10 -0.05 0.13 0.24 -0.02 -0.23 0.31 0.16 -0.31 15 6 0.00 0.02 0.00 -0.18 0.00 0.15 0.00 0.00 0.00 16 6 -0.06 -0.07 0.09 0.02 0.00 -0.09 -0.01 -0.02 0.00 17 6 0.06 -0.07 -0.09 0.02 -0.01 -0.09 0.01 -0.02 0.00 18 1 0.00 -0.06 0.00 -0.16 0.00 0.25 0.00 -0.05 0.00 19 1 0.09 -0.09 0.05 0.09 -0.01 -0.10 0.00 -0.03 0.01 20 1 -0.09 -0.09 -0.05 0.09 0.01 -0.10 0.00 -0.03 -0.01 21 1 0.00 0.21 0.00 -0.28 0.00 0.13 0.00 0.05 0.00 22 8 0.08 -0.02 -0.18 -0.12 0.00 0.10 0.04 -0.01 -0.05 23 8 -0.08 -0.02 0.18 -0.12 0.00 0.10 -0.04 -0.01 0.05 7 8 9 A A A Frequencies -- 245.1046 279.5470 370.6047 Red. masses -- 6.9581 4.5366 3.0121 Frc consts -- 0.2463 0.2089 0.2438 IR Inten -- 0.3908 0.2716 0.6281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 0.04 0.25 0.00 -0.08 -0.04 0.00 0.12 2 6 0.02 0.12 -0.04 0.25 0.00 -0.08 -0.04 0.00 0.12 3 6 0.05 0.10 -0.08 0.05 -0.01 0.10 0.12 0.01 -0.04 4 6 0.04 0.07 -0.05 0.00 0.00 0.11 -0.13 0.00 0.04 5 6 -0.04 0.07 0.05 0.00 0.00 0.11 -0.13 0.00 0.04 6 6 -0.05 0.10 0.08 0.05 0.01 0.10 0.12 -0.01 -0.04 7 1 -0.02 0.14 0.05 0.46 0.00 -0.23 -0.14 -0.02 0.18 8 1 0.02 0.14 -0.05 0.46 0.00 -0.23 -0.14 0.02 0.18 9 1 -0.01 0.09 -0.06 0.08 -0.01 0.12 0.20 0.03 -0.08 10 1 0.05 0.01 -0.07 -0.02 -0.01 0.09 -0.32 0.00 -0.15 11 1 -0.05 0.01 0.07 -0.02 0.01 0.09 -0.32 0.00 -0.15 12 1 0.01 0.09 0.06 0.08 0.01 0.12 0.20 -0.03 -0.08 13 1 -0.05 0.10 0.05 0.00 0.00 0.14 -0.19 -0.01 0.28 14 1 0.05 0.10 -0.05 0.00 0.00 0.14 -0.19 0.01 0.28 15 6 0.00 0.05 0.00 -0.13 0.00 -0.05 0.00 0.00 -0.01 16 6 0.12 -0.25 0.00 -0.05 0.01 -0.12 0.11 0.00 -0.16 17 6 -0.12 -0.25 0.00 -0.05 -0.01 -0.12 0.11 0.00 -0.16 18 1 0.00 0.35 0.00 -0.14 0.00 -0.13 -0.01 0.00 -0.07 19 1 0.22 -0.31 0.01 -0.08 -0.03 -0.07 0.18 -0.01 -0.17 20 1 -0.22 -0.31 -0.01 -0.08 0.03 -0.07 0.18 0.01 -0.17 21 1 0.00 -0.08 0.00 -0.04 0.00 -0.04 0.05 0.00 0.00 22 8 -0.31 -0.06 0.10 -0.17 0.01 0.01 -0.03 0.01 0.03 23 8 0.31 -0.06 -0.10 -0.17 -0.01 0.01 -0.03 -0.01 0.03 10 11 12 A A A Frequencies -- 508.0245 539.5087 593.4826 Red. masses -- 4.7306 3.9857 3.8638 Frc consts -- 0.7193 0.6835 0.8018 IR Inten -- 6.1494 0.9446 0.0244 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 -0.20 0.21 -0.14 0.00 -0.04 -0.06 0.16 2 6 -0.13 0.05 0.20 -0.21 -0.14 0.00 0.03 -0.06 -0.16 3 6 0.11 0.05 -0.01 -0.02 -0.03 -0.14 -0.10 -0.03 -0.01 4 6 0.02 -0.12 0.05 -0.03 0.14 -0.16 -0.01 0.06 -0.04 5 6 -0.02 -0.12 -0.05 0.03 0.14 0.16 0.01 0.06 0.04 6 6 -0.11 0.05 0.01 0.02 -0.03 0.14 0.10 -0.04 0.01 7 1 0.30 -0.03 -0.37 0.46 -0.05 -0.11 -0.17 0.04 0.33 8 1 -0.30 -0.03 0.37 -0.46 -0.05 0.11 0.17 0.04 -0.33 9 1 -0.03 0.03 -0.06 0.01 -0.05 0.10 0.05 -0.02 0.02 10 1 -0.10 -0.11 -0.06 -0.09 0.09 -0.25 0.17 0.03 0.12 11 1 0.10 -0.11 0.06 0.09 0.08 0.25 -0.17 0.03 -0.11 12 1 0.03 0.03 0.06 -0.01 -0.05 -0.10 -0.05 -0.02 -0.02 13 1 0.01 -0.11 -0.18 0.08 0.09 0.12 -0.05 0.08 0.25 14 1 -0.01 -0.11 0.18 -0.08 0.09 -0.12 0.05 0.08 -0.25 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 -0.20 0.00 0.17 0.00 0.00 -0.03 -0.19 0.00 0.18 17 6 0.20 0.00 -0.17 0.00 0.00 0.03 0.19 0.00 -0.18 18 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 19 1 -0.13 0.03 0.12 0.10 0.05 -0.11 -0.24 -0.04 0.23 20 1 0.14 0.03 -0.12 -0.10 0.05 0.11 0.24 -0.04 -0.23 21 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 22 8 -0.06 0.03 0.06 0.01 0.01 -0.01 -0.05 0.03 0.06 23 8 0.06 0.03 -0.06 -0.01 0.01 0.01 0.05 0.03 -0.06 13 14 15 A A A Frequencies -- 595.1472 707.7705 745.3485 Red. masses -- 5.3914 1.2407 5.5094 Frc consts -- 1.1251 0.3662 1.8033 IR Inten -- 0.8538 29.5875 2.0124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 -0.17 -0.04 0.02 0.04 0.03 -0.01 -0.04 2 6 -0.14 0.03 -0.17 -0.04 -0.02 0.04 0.03 0.01 -0.04 3 6 -0.02 0.31 0.02 0.02 0.05 -0.01 0.01 0.01 0.00 4 6 0.05 0.05 0.20 0.00 0.00 -0.02 0.02 0.01 0.00 5 6 0.05 -0.05 0.20 0.00 0.00 -0.02 0.02 -0.01 0.00 6 6 -0.02 -0.31 0.02 0.02 -0.05 -0.01 0.01 -0.01 0.00 7 1 -0.03 0.21 -0.08 0.31 -0.03 -0.24 -0.28 0.07 0.23 8 1 -0.04 -0.21 -0.07 0.31 0.03 -0.24 -0.28 -0.07 0.23 9 1 -0.05 0.30 0.09 0.39 0.11 -0.24 -0.20 -0.03 0.13 10 1 0.14 -0.12 0.20 -0.01 0.01 -0.02 -0.05 0.04 -0.05 11 1 0.14 0.11 0.20 -0.01 -0.01 -0.02 -0.05 -0.04 -0.05 12 1 -0.05 -0.30 0.09 0.39 -0.11 -0.24 -0.20 0.03 0.13 13 1 0.09 0.04 -0.04 0.00 0.02 -0.01 -0.03 0.04 0.08 14 1 0.09 -0.04 -0.04 0.00 -0.02 -0.01 -0.03 -0.04 0.08 15 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.12 0.00 -0.12 16 6 0.05 -0.02 -0.08 0.01 0.02 0.03 0.09 -0.02 0.08 17 6 0.05 0.02 -0.07 0.01 -0.02 0.03 0.09 0.02 0.08 18 1 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.15 0.00 -0.10 19 1 0.21 0.00 -0.15 -0.27 -0.06 0.20 -0.13 0.22 -0.04 20 1 0.20 0.00 -0.14 -0.27 0.06 0.20 -0.13 -0.22 -0.04 21 1 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.26 0.00 -0.18 22 8 0.01 0.00 0.01 -0.01 0.04 0.00 0.00 0.35 0.00 23 8 0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 -0.35 0.00 16 17 18 A A A Frequencies -- 779.3129 811.9161 832.3551 Red. masses -- 1.2026 1.8209 1.4498 Frc consts -- 0.4303 0.7072 0.5918 IR Inten -- 9.2640 0.0097 19.5198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.09 0.04 0.02 -0.06 0.01 0.00 2 6 -0.03 0.00 0.03 0.09 0.04 -0.02 0.06 0.01 0.00 3 6 -0.02 -0.05 0.00 0.02 -0.06 -0.01 0.02 -0.02 -0.01 4 6 -0.03 -0.03 0.02 0.03 0.02 -0.02 0.02 0.01 -0.06 5 6 -0.03 0.03 0.02 -0.03 0.02 0.02 -0.02 0.01 0.06 6 6 -0.02 0.05 0.00 -0.02 -0.06 0.01 -0.02 -0.02 0.01 7 1 0.22 -0.09 -0.22 0.13 0.00 -0.16 0.14 -0.04 -0.18 8 1 0.22 0.09 -0.22 -0.13 0.00 0.16 -0.14 -0.04 0.18 9 1 0.07 -0.03 -0.08 -0.47 -0.14 0.25 -0.18 -0.05 0.11 10 1 0.16 -0.12 0.15 -0.06 0.03 -0.10 -0.07 -0.01 -0.16 11 1 0.16 0.12 0.15 0.06 0.03 0.10 0.07 -0.02 0.16 12 1 0.07 0.03 -0.08 0.47 -0.14 -0.25 0.18 -0.05 -0.11 13 1 0.07 -0.09 -0.16 0.00 0.04 -0.10 0.03 -0.01 -0.06 14 1 0.07 0.09 -0.16 0.00 0.04 0.10 -0.03 -0.01 0.06 15 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.02 0.00 16 6 -0.01 -0.02 0.01 -0.08 -0.08 -0.02 0.08 0.05 0.04 17 6 -0.01 0.02 0.01 0.08 -0.08 0.02 -0.08 0.05 -0.04 18 1 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.08 0.00 19 1 0.36 0.21 -0.31 0.19 0.06 -0.23 -0.36 -0.21 0.41 20 1 0.36 -0.21 -0.32 -0.19 0.06 0.23 0.36 -0.21 -0.41 21 1 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 22 8 0.01 0.04 0.00 0.04 0.05 0.03 0.01 -0.01 0.01 23 8 0.01 -0.04 0.00 -0.04 0.05 -0.03 -0.01 -0.01 -0.01 19 20 21 A A A Frequencies -- 837.2351 851.7642 874.7538 Red. masses -- 2.0578 1.5300 3.3622 Frc consts -- 0.8499 0.6540 1.5158 IR Inten -- 0.0191 0.2195 18.2330 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.04 -0.01 -0.01 0.04 -0.04 0.02 0.03 2 6 0.05 0.01 0.04 -0.01 0.01 0.04 0.04 0.02 -0.03 3 6 0.03 0.07 0.04 -0.02 0.06 0.06 0.00 -0.04 -0.01 4 6 -0.11 0.13 -0.09 0.04 0.07 -0.09 0.02 0.01 0.01 5 6 -0.11 -0.13 -0.09 0.04 -0.07 -0.09 -0.02 0.01 -0.01 6 6 0.03 -0.07 0.04 -0.02 -0.06 0.06 0.00 -0.04 0.01 7 1 0.00 0.02 0.11 0.27 0.01 -0.14 0.14 0.01 -0.11 8 1 0.00 -0.02 0.11 0.27 -0.01 -0.14 -0.14 0.01 0.11 9 1 0.02 0.06 0.21 -0.13 0.04 0.20 -0.23 -0.07 0.10 10 1 0.22 -0.18 0.07 -0.21 0.31 -0.21 -0.01 0.03 -0.01 11 1 0.22 0.18 0.07 -0.21 -0.31 -0.21 0.01 0.03 0.01 12 1 0.02 -0.06 0.21 -0.13 -0.04 0.20 0.23 -0.07 -0.10 13 1 0.09 -0.41 -0.35 -0.13 0.15 0.15 -0.01 0.04 -0.06 14 1 0.09 0.41 -0.35 -0.13 -0.15 0.15 0.01 0.04 0.06 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.13 0.00 16 6 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.18 0.08 17 6 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 0.18 -0.08 18 1 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.16 0.00 19 1 -0.06 -0.05 0.06 0.19 0.12 -0.17 0.34 0.38 -0.18 20 1 -0.06 0.05 0.06 0.19 -0.12 -0.17 -0.34 0.38 0.18 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 -0.11 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 0.11 22 23 24 A A A Frequencies -- 921.8772 946.4511 959.9851 Red. masses -- 2.2158 3.2337 1.2930 Frc consts -- 1.1095 1.7067 0.7021 IR Inten -- 0.4050 51.3220 1.5199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 -0.01 0.01 0.03 0.03 0.03 -0.04 2 6 0.04 -0.04 0.04 0.01 0.01 -0.03 0.03 -0.03 -0.04 3 6 -0.02 0.12 0.09 0.00 -0.03 -0.02 -0.04 -0.01 0.06 4 6 -0.05 -0.04 -0.14 0.01 0.01 0.04 0.00 0.04 -0.02 5 6 0.05 -0.04 0.14 -0.01 0.01 -0.04 0.00 -0.04 -0.02 6 6 0.02 0.12 -0.09 0.00 -0.03 0.02 -0.04 0.01 0.06 7 1 -0.21 -0.24 -0.07 0.20 0.04 -0.09 -0.25 0.10 0.20 8 1 0.21 -0.24 0.07 -0.20 0.04 0.10 -0.24 -0.10 0.20 9 1 -0.05 0.11 0.25 0.04 -0.03 -0.07 0.50 0.07 -0.16 10 1 -0.05 -0.20 -0.21 0.00 0.06 0.05 -0.01 0.15 0.02 11 1 0.05 -0.20 0.21 0.00 0.06 -0.05 -0.01 -0.15 0.02 12 1 0.05 0.11 -0.25 -0.04 -0.03 0.07 0.50 -0.07 -0.16 13 1 0.09 -0.24 0.28 -0.02 0.06 -0.06 -0.03 0.01 0.01 14 1 -0.09 -0.24 -0.28 0.02 0.06 0.06 -0.03 -0.01 0.01 15 6 0.00 0.05 0.00 0.00 0.33 0.00 -0.01 0.00 -0.01 16 6 -0.03 0.00 -0.01 -0.04 0.02 -0.03 0.00 0.03 0.03 17 6 0.03 0.00 0.01 0.04 0.02 0.03 0.00 -0.03 0.03 18 1 0.00 0.12 0.00 0.00 0.48 0.00 0.00 0.00 0.00 19 1 0.01 0.10 -0.11 -0.40 0.21 -0.07 0.12 0.20 -0.15 20 1 -0.01 0.10 0.11 0.40 0.21 0.07 0.12 -0.20 -0.15 21 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.02 0.00 -0.01 22 8 -0.01 -0.03 -0.01 0.02 -0.17 0.03 -0.01 -0.02 -0.01 23 8 0.01 -0.03 0.01 -0.02 -0.17 -0.03 -0.01 0.02 -0.01 25 26 27 A A A Frequencies -- 961.9259 1005.3660 1010.8870 Red. masses -- 1.7947 5.3329 1.7146 Frc consts -- 0.9784 3.1759 1.0323 IR Inten -- 10.6075 19.2175 7.5933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.12 0.00 0.01 -0.03 0.08 -0.06 0.05 2 6 0.03 -0.04 -0.12 0.00 -0.01 -0.03 -0.08 -0.06 -0.05 3 6 -0.01 0.10 0.01 -0.02 -0.03 0.04 0.05 0.09 -0.04 4 6 -0.02 -0.04 0.07 0.01 0.02 0.00 0.02 -0.03 0.08 5 6 0.02 -0.04 -0.07 0.01 -0.02 0.00 -0.02 -0.03 -0.08 6 6 0.01 0.10 -0.01 -0.02 0.03 0.04 -0.05 0.09 0.04 7 1 0.52 -0.13 -0.33 -0.09 0.01 0.03 -0.16 0.03 0.28 8 1 -0.52 -0.13 0.33 -0.09 -0.01 0.03 0.16 0.03 -0.28 9 1 0.11 0.11 0.02 0.24 0.00 -0.02 -0.48 0.00 0.33 10 1 0.06 -0.07 0.13 -0.04 0.12 0.00 0.01 -0.05 0.06 11 1 -0.06 -0.07 -0.13 -0.04 -0.12 0.00 -0.02 -0.05 -0.06 12 1 -0.11 0.11 -0.02 0.24 0.00 -0.02 0.48 0.00 -0.33 13 1 -0.02 -0.06 0.09 -0.02 0.04 0.00 -0.04 -0.01 -0.05 14 1 0.02 -0.06 -0.09 -0.02 -0.04 0.00 0.04 -0.01 0.05 15 6 0.00 -0.03 0.00 0.27 0.00 0.27 0.00 0.02 0.00 16 6 0.01 -0.01 -0.01 -0.21 -0.06 -0.18 0.02 0.02 -0.01 17 6 -0.01 -0.01 0.01 -0.21 0.06 -0.18 -0.02 0.02 0.01 18 1 0.00 -0.05 0.00 0.27 0.00 0.26 0.00 0.02 0.00 19 1 0.06 -0.04 0.00 -0.15 -0.25 -0.08 -0.08 -0.01 0.05 20 1 -0.06 -0.04 0.00 -0.15 0.25 -0.08 0.08 -0.01 -0.05 21 1 0.00 -0.03 0.00 0.26 0.00 0.26 0.00 0.00 0.00 22 8 0.00 0.02 0.00 0.05 0.16 0.02 0.01 -0.01 0.00 23 8 0.00 0.02 0.00 0.05 -0.16 0.02 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1019.5501 1046.9840 1067.8779 Red. masses -- 2.7414 2.0065 2.0183 Frc consts -- 1.6789 1.2959 1.3560 IR Inten -- 5.2843 5.5829 94.0209 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.10 0.06 0.03 -0.02 0.06 -0.01 0.03 0.00 2 6 0.11 0.10 0.06 -0.03 -0.02 -0.06 -0.01 -0.03 0.00 3 6 -0.05 0.13 0.03 -0.07 0.04 0.05 0.03 0.00 -0.04 4 6 -0.03 -0.15 -0.06 0.17 -0.02 -0.01 0.01 0.02 0.02 5 6 -0.03 0.15 -0.06 -0.17 -0.02 0.01 0.01 -0.02 0.02 6 6 -0.05 -0.13 0.03 0.07 0.04 -0.05 0.03 0.00 -0.04 7 1 -0.03 -0.06 0.21 0.01 -0.01 0.08 0.05 0.08 -0.02 8 1 -0.03 0.06 0.21 -0.01 -0.01 -0.08 0.06 -0.08 -0.02 9 1 -0.14 0.16 -0.32 0.13 0.07 -0.06 -0.14 -0.03 0.08 10 1 -0.04 -0.17 -0.07 -0.26 0.05 -0.37 0.00 -0.12 -0.05 11 1 -0.04 0.17 -0.07 0.26 0.05 0.37 0.00 0.12 -0.05 12 1 -0.14 -0.16 -0.32 -0.13 0.07 0.06 -0.14 0.03 0.08 13 1 -0.05 0.32 -0.23 0.02 -0.13 -0.44 0.03 -0.10 0.07 14 1 -0.05 -0.32 -0.23 -0.02 -0.13 0.44 0.03 0.10 0.07 15 6 0.04 0.00 0.03 0.00 -0.01 0.00 0.12 0.00 0.13 16 6 -0.01 0.03 0.00 -0.03 -0.01 -0.03 0.04 0.11 0.03 17 6 -0.01 -0.03 0.00 0.03 -0.01 0.03 0.04 -0.11 0.03 18 1 0.04 0.00 0.04 0.00 0.02 0.00 0.12 0.00 0.11 19 1 0.00 0.13 -0.09 -0.05 0.00 -0.03 -0.29 0.50 -0.16 20 1 0.00 -0.13 -0.09 0.05 0.00 0.03 -0.29 -0.50 -0.16 21 1 0.02 0.00 0.03 0.00 0.05 0.00 0.09 0.00 0.11 22 8 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.07 0.00 -0.06 23 8 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.07 0.00 -0.06 31 32 33 A A A Frequencies -- 1092.6475 1107.5036 1152.1297 Red. masses -- 3.2119 1.6988 1.4847 Frc consts -- 2.2593 1.2276 1.1612 IR Inten -- 0.6371 0.6552 6.7048 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.04 0.10 -0.03 0.00 0.00 0.00 2 6 -0.02 -0.01 -0.01 -0.04 -0.10 -0.03 0.00 0.00 0.00 3 6 -0.02 0.01 0.02 0.04 -0.01 0.06 0.00 0.00 0.00 4 6 0.03 0.00 -0.01 -0.02 -0.11 -0.05 0.00 0.00 0.00 5 6 -0.03 0.00 0.01 -0.02 0.11 -0.05 0.00 0.00 0.00 6 6 0.02 0.01 -0.02 0.04 0.01 0.06 0.00 0.00 0.00 7 1 -0.01 -0.01 0.02 0.14 0.46 0.10 -0.01 -0.02 -0.01 8 1 0.01 -0.01 -0.02 0.14 -0.46 0.10 -0.01 0.02 -0.01 9 1 0.04 0.02 -0.01 0.11 -0.03 0.31 0.02 0.00 0.02 10 1 -0.04 0.01 -0.07 -0.03 -0.25 -0.12 0.01 0.03 0.02 11 1 0.04 0.01 0.07 -0.03 0.25 -0.12 0.01 -0.03 0.02 12 1 -0.04 0.02 0.01 0.11 0.03 0.31 0.02 0.00 0.02 13 1 0.01 -0.04 -0.08 -0.01 0.15 -0.11 -0.01 0.03 -0.02 14 1 -0.01 -0.04 0.08 -0.01 -0.15 -0.11 -0.01 -0.03 -0.02 15 6 0.00 0.12 0.00 -0.01 0.00 -0.01 -0.12 0.00 0.14 16 6 0.13 0.00 0.21 -0.01 -0.01 0.00 0.02 -0.01 0.01 17 6 -0.13 0.00 -0.21 -0.01 0.01 0.00 0.02 0.01 0.01 18 1 0.00 -0.17 0.00 -0.01 0.00 -0.01 -0.27 0.00 -0.65 19 1 0.58 0.11 -0.04 0.03 -0.03 0.00 0.02 -0.01 0.01 20 1 -0.58 0.11 0.04 0.03 0.03 0.00 0.02 0.01 0.01 21 1 0.00 -0.20 0.00 -0.01 0.00 -0.01 0.61 0.00 0.29 22 8 0.10 -0.04 0.10 0.01 0.00 0.00 0.02 0.01 -0.05 23 8 -0.10 -0.04 -0.10 0.01 0.00 0.00 0.02 -0.01 -0.05 34 35 36 A A A Frequencies -- 1178.5391 1179.0343 1201.8025 Red. masses -- 1.1273 1.1699 1.0530 Frc consts -- 0.9225 0.9582 0.8960 IR Inten -- 41.2207 0.0020 0.0274 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.02 0.03 0.02 0.00 0.00 0.00 2 6 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.00 0.00 0.00 3 6 -0.02 0.00 -0.01 0.04 -0.04 0.05 0.00 0.00 0.00 4 6 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 6 6 -0.02 0.00 -0.01 -0.04 -0.04 -0.05 0.00 0.00 0.00 7 1 0.17 0.38 0.15 0.16 0.36 0.14 -0.01 -0.01 0.00 8 1 0.17 -0.38 0.15 -0.17 0.36 -0.15 0.00 -0.01 0.00 9 1 -0.18 0.02 -0.37 0.29 -0.05 0.46 -0.01 0.00 -0.01 10 1 -0.02 -0.03 -0.05 -0.01 -0.11 -0.05 0.00 0.01 0.00 11 1 -0.02 0.03 -0.05 0.01 -0.11 0.05 0.00 0.01 0.00 12 1 -0.18 -0.02 -0.37 -0.29 -0.05 -0.46 0.01 0.00 0.02 13 1 0.06 -0.29 0.19 0.01 -0.06 0.04 0.00 -0.01 0.00 14 1 0.06 0.29 0.19 -0.01 -0.06 -0.04 0.00 -0.01 0.00 15 6 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.00 16 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 17 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.04 0.00 -0.05 0.00 0.02 0.00 0.00 0.70 0.00 19 1 0.01 0.02 -0.04 0.00 0.00 0.01 0.01 -0.03 0.02 20 1 0.01 -0.02 -0.04 0.00 0.00 0.00 -0.02 -0.03 -0.02 21 1 0.05 0.00 0.01 0.00 -0.02 0.00 0.00 -0.71 0.00 22 8 0.03 0.00 0.02 0.00 0.00 0.00 0.02 0.01 -0.02 23 8 0.03 0.00 0.02 0.00 0.00 0.00 -0.02 0.01 0.02 37 38 39 A A A Frequencies -- 1201.9697 1228.2970 1289.4797 Red. masses -- 1.7792 1.2338 1.0925 Frc consts -- 1.5145 1.0967 1.0703 IR Inten -- 201.3089 36.8928 3.1104 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 0.00 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 0.02 -0.01 0.00 0.04 -0.01 -0.02 0.02 0.00 -0.01 4 6 -0.02 0.00 -0.01 -0.04 0.00 0.00 0.05 -0.01 -0.02 5 6 -0.02 0.00 -0.01 -0.04 0.00 0.00 -0.05 -0.01 0.03 6 6 0.02 0.01 0.00 0.04 0.01 -0.02 -0.02 0.00 0.01 7 1 0.10 0.23 0.09 0.05 0.13 0.04 0.02 0.02 0.00 8 1 0.10 -0.23 0.09 0.05 -0.13 0.04 -0.02 0.02 0.00 9 1 -0.10 -0.01 -0.16 -0.10 -0.02 -0.01 0.01 -0.01 0.05 10 1 0.08 0.31 0.24 0.10 0.39 0.32 0.04 0.51 0.21 11 1 0.08 -0.31 0.24 0.10 -0.39 0.32 -0.04 0.51 -0.21 12 1 -0.10 0.01 -0.16 -0.10 0.02 -0.01 -0.01 0.00 -0.05 13 1 -0.03 0.05 -0.05 -0.06 0.21 -0.20 0.07 -0.40 0.13 14 1 -0.03 -0.05 -0.05 -0.06 -0.21 -0.20 -0.07 -0.40 -0.14 15 6 0.09 0.00 0.06 -0.03 0.00 -0.03 0.00 0.00 0.00 16 6 0.06 -0.05 0.05 -0.01 0.02 -0.03 0.00 0.00 -0.01 17 6 0.06 0.05 0.05 -0.01 -0.02 -0.03 0.00 0.00 0.01 18 1 0.08 0.00 0.09 -0.03 0.00 -0.03 0.00 -0.01 0.00 19 1 0.28 -0.29 0.17 -0.24 0.18 -0.09 0.02 -0.03 0.01 20 1 0.28 0.29 0.17 -0.24 -0.18 -0.09 -0.02 -0.03 -0.01 21 1 -0.03 0.00 0.02 -0.02 0.00 -0.02 0.00 0.02 0.00 22 8 -0.09 0.02 -0.08 0.04 -0.01 0.04 0.00 0.00 0.00 23 8 -0.09 -0.02 -0.08 0.04 0.01 0.04 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1302.8986 1310.9616 1360.9052 Red. masses -- 1.2653 1.9383 1.3196 Frc consts -- 1.2656 1.9626 1.4399 IR Inten -- 0.0064 5.1667 0.8515 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 0.05 -0.02 -0.03 -0.02 2 6 0.00 0.00 0.00 0.05 -0.05 0.05 0.02 -0.03 0.02 3 6 0.00 0.00 0.00 -0.04 -0.02 -0.10 0.02 -0.01 0.03 4 6 0.00 0.00 0.00 0.01 0.12 0.08 0.02 0.08 0.07 5 6 0.00 0.00 0.00 0.01 -0.12 0.08 -0.02 0.08 -0.07 6 6 0.00 0.00 0.00 -0.04 0.02 -0.10 -0.02 -0.01 -0.03 7 1 0.01 0.01 0.00 0.09 0.14 0.09 0.10 0.23 0.08 8 1 -0.01 0.01 0.00 0.09 -0.14 0.09 -0.10 0.23 -0.08 9 1 0.00 0.00 0.00 0.02 -0.02 -0.03 -0.16 -0.01 -0.27 10 1 0.01 0.03 0.02 -0.08 -0.22 -0.17 -0.08 -0.24 -0.18 11 1 -0.01 0.03 -0.02 -0.07 0.22 -0.17 0.08 -0.24 0.18 12 1 0.00 0.00 0.00 0.02 0.02 -0.03 0.16 -0.01 0.27 13 1 0.01 -0.02 0.00 -0.09 0.42 -0.34 0.06 -0.37 0.28 14 1 -0.01 -0.02 0.00 -0.09 -0.42 -0.34 -0.06 -0.37 -0.28 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 0.05 -0.02 0.02 0.01 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.05 -0.02 -0.02 0.01 0.00 0.00 0.00 18 1 0.00 -0.25 0.00 -0.01 0.00 -0.03 0.00 -0.03 0.00 19 1 -0.38 0.47 -0.23 0.15 -0.08 0.04 0.00 0.00 0.00 20 1 0.38 0.47 0.23 0.15 0.08 0.04 0.00 0.00 -0.01 21 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 22 8 -0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.03 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1394.7299 1447.7593 1456.6692 Red. masses -- 1.5802 2.5164 1.3340 Frc consts -- 1.8111 3.1075 1.6677 IR Inten -- 2.6610 75.9058 3.7977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.04 0.06 0.03 0.00 0.00 0.00 2 6 0.01 -0.06 0.00 0.04 -0.06 0.03 0.00 0.00 0.00 3 6 0.04 0.04 0.09 -0.03 0.05 -0.09 0.00 0.00 0.00 4 6 -0.03 -0.04 -0.09 0.00 -0.07 0.00 0.00 0.01 0.00 5 6 0.03 -0.04 0.09 0.00 0.07 0.00 0.00 0.01 0.00 6 6 -0.04 0.04 -0.09 -0.03 -0.05 -0.09 0.00 0.00 0.00 7 1 0.20 0.39 0.16 -0.03 -0.05 0.01 0.00 -0.01 -0.01 8 1 -0.21 0.39 -0.16 -0.03 0.05 0.01 0.00 -0.01 0.01 9 1 -0.21 0.05 -0.30 0.07 0.03 0.31 0.01 0.00 0.00 10 1 0.07 0.14 0.10 0.02 0.24 0.17 0.02 -0.02 0.01 11 1 -0.07 0.14 -0.10 0.02 -0.24 0.17 -0.02 -0.02 -0.01 12 1 0.21 0.05 0.30 0.07 -0.03 0.31 -0.01 0.00 0.00 13 1 0.00 0.22 -0.16 0.07 -0.20 0.11 0.02 -0.05 0.00 14 1 0.00 0.22 0.16 0.07 0.20 0.11 -0.02 -0.05 0.00 15 6 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 -0.06 0.20 -0.01 0.04 -0.03 0.03 17 6 0.00 0.00 0.00 -0.06 -0.20 -0.01 -0.04 -0.03 -0.03 18 1 0.00 0.04 0.00 -0.02 0.00 0.01 0.00 0.64 0.00 19 1 0.01 0.00 -0.01 0.37 -0.15 0.16 -0.10 0.14 -0.05 20 1 -0.01 0.00 0.01 0.37 0.15 0.16 0.10 0.14 0.05 21 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.70 0.00 22 8 0.00 0.00 0.00 0.02 0.03 0.00 0.04 0.02 0.03 23 8 0.00 0.00 0.00 0.02 -0.03 0.00 -0.04 0.02 -0.03 46 47 48 A A A Frequencies -- 1475.1568 1503.9057 1524.8270 Red. masses -- 1.9646 1.0957 1.1683 Frc consts -- 2.5189 1.4602 1.6004 IR Inten -- 21.4442 1.2712 5.8944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.03 -0.02 -0.01 -0.01 -0.01 -0.02 -0.01 2 6 -0.02 -0.12 -0.03 0.02 -0.01 0.01 -0.01 0.02 -0.01 3 6 0.09 0.00 0.11 -0.01 0.01 0.00 0.01 -0.01 0.01 4 6 -0.01 0.02 -0.01 0.01 -0.04 0.03 -0.01 0.04 -0.05 5 6 -0.01 -0.02 -0.01 -0.01 -0.04 -0.03 -0.01 -0.04 -0.05 6 6 0.09 0.00 0.11 0.01 0.01 0.00 0.01 0.01 0.01 7 1 -0.20 -0.24 -0.18 0.01 0.06 0.01 0.01 0.01 0.01 8 1 -0.20 0.24 -0.18 -0.01 0.06 -0.01 0.01 -0.01 0.01 9 1 -0.31 0.00 -0.40 0.01 0.01 0.02 -0.01 -0.01 -0.04 10 1 -0.07 -0.02 -0.10 -0.36 0.25 -0.21 0.36 -0.25 0.20 11 1 -0.07 0.02 -0.10 0.36 0.25 0.20 0.36 0.25 0.20 12 1 -0.31 0.00 -0.40 -0.01 0.01 -0.02 -0.01 0.01 -0.04 13 1 0.00 0.07 -0.18 -0.23 0.26 0.37 -0.23 0.25 0.36 14 1 0.00 -0.07 -0.18 0.23 0.26 -0.37 -0.23 -0.25 0.36 15 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 16 6 -0.02 0.09 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 17 6 -0.02 -0.09 0.00 0.00 0.00 0.00 -0.01 -0.04 -0.01 18 1 -0.01 0.00 0.01 0.00 0.04 0.00 -0.01 0.00 -0.08 19 1 0.13 -0.05 0.07 -0.01 0.01 0.00 0.05 -0.02 0.03 20 1 0.13 0.05 0.07 0.01 0.01 0.00 0.05 0.02 0.03 21 1 0.02 0.00 0.00 0.00 0.03 0.00 -0.08 0.00 -0.02 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1554.5406 1568.2299 1595.2852 Red. masses -- 4.1178 1.0961 3.7621 Frc consts -- 5.8630 1.5883 5.6410 IR Inten -- 9.2041 6.3270 1.9257 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.28 0.07 0.00 0.00 0.00 0.16 0.12 0.16 2 6 0.09 -0.28 0.07 0.00 0.00 0.00 -0.16 0.12 -0.16 3 6 -0.07 0.10 -0.07 0.00 0.00 0.00 0.15 -0.09 0.17 4 6 0.00 -0.03 -0.02 0.00 0.01 0.00 -0.02 0.00 -0.03 5 6 0.00 0.03 -0.02 0.00 -0.01 0.00 0.02 0.00 0.03 6 6 -0.07 -0.10 -0.07 0.00 0.00 0.00 -0.15 -0.09 -0.17 7 1 -0.19 -0.26 -0.12 0.00 0.01 0.00 -0.09 -0.45 -0.04 8 1 -0.19 0.26 -0.12 0.00 -0.01 0.00 0.09 -0.45 0.04 9 1 -0.07 0.11 -0.01 0.00 0.00 0.00 -0.14 -0.11 -0.25 10 1 0.20 -0.02 0.18 0.04 -0.03 0.03 -0.10 0.06 -0.08 11 1 0.20 0.02 0.18 0.04 0.03 0.03 0.10 0.06 0.08 12 1 -0.07 -0.11 -0.01 0.00 0.00 0.00 0.14 -0.11 0.25 13 1 -0.09 0.00 0.30 -0.03 0.04 0.03 -0.04 0.01 0.21 14 1 -0.09 0.00 0.30 -0.03 -0.04 0.03 0.04 0.01 -0.21 15 6 0.01 0.00 0.01 -0.06 0.00 -0.06 0.00 0.00 0.00 16 6 0.01 -0.17 0.01 0.01 0.00 0.00 0.01 0.00 0.00 17 6 0.01 0.17 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 0.01 0.00 0.00 0.09 0.00 0.68 0.00 0.00 0.00 19 1 -0.13 0.07 -0.18 0.00 0.00 0.01 -0.02 0.00 0.01 20 1 -0.13 -0.07 -0.18 0.00 0.00 0.01 0.02 0.00 -0.01 21 1 0.01 0.00 0.01 0.70 0.00 0.12 0.00 0.00 0.00 22 8 -0.01 -0.02 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 23 8 -0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3005.3128 3017.0501 3035.0008 Red. masses -- 1.0556 1.0723 1.0685 Frc consts -- 5.6172 5.7510 5.7988 IR Inten -- 111.2859 20.9260 71.2486 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 0.03 0.02 -0.04 -0.02 -0.03 0.04 5 6 0.00 0.00 0.00 -0.03 0.02 0.04 -0.02 0.03 0.04 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 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 10 1 0.01 0.00 -0.01 -0.46 -0.22 0.47 0.44 0.21 -0.45 11 1 0.01 0.00 -0.01 0.46 -0.22 -0.47 0.45 -0.21 -0.45 12 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 13 1 -0.03 -0.01 -0.01 -0.15 -0.05 -0.03 -0.21 -0.08 -0.05 14 1 -0.03 0.01 -0.01 0.15 -0.05 0.03 -0.21 0.08 -0.05 15 6 -0.03 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.52 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 0.00 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.19 0.00 0.82 0.00 0.00 0.00 0.01 0.00 -0.05 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 -- 3047.4417 3067.1753 3085.0613 Red. masses -- 1.1146 1.0917 1.0949 Frc consts -- 6.0986 6.0510 6.1397 IR Inten -- 78.4907 6.6665 35.0999 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 0.06 -0.02 0.01 -0.06 0.01 0.00 5 6 0.00 0.00 0.00 -0.06 -0.02 -0.01 -0.06 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 10 1 -0.01 0.00 0.01 -0.08 -0.05 0.10 0.14 0.08 -0.16 11 1 -0.01 0.00 0.01 0.08 -0.05 -0.10 0.14 -0.08 -0.16 12 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 13 1 0.04 0.02 0.01 0.62 0.24 0.18 0.60 0.24 0.18 14 1 0.04 -0.02 0.01 -0.62 0.24 -0.18 0.60 -0.24 0.18 15 6 -0.08 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.83 0.00 -0.15 0.00 0.00 0.00 -0.03 0.00 0.01 19 1 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 0.09 0.00 -0.51 0.00 0.00 0.00 -0.01 0.00 0.06 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 -- 3152.0607 3157.4439 3170.3743 Red. masses -- 1.0841 1.0874 1.0924 Frc consts -- 6.3460 6.3874 6.4690 IR Inten -- 5.3649 4.7007 44.0647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.03 0.01 -0.01 0.02 0.02 -0.02 0.03 2 6 0.02 0.02 0.03 0.01 0.01 0.02 -0.02 -0.02 -0.03 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 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 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 7 1 0.24 -0.24 0.34 -0.15 0.15 -0.21 -0.26 0.25 -0.37 8 1 -0.24 -0.24 -0.34 -0.15 -0.15 -0.21 0.26 0.25 0.37 9 1 -0.05 0.51 0.05 -0.07 0.63 0.06 -0.05 0.47 0.04 10 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 11 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 12 1 0.05 0.51 -0.05 -0.07 -0.63 0.06 0.05 0.47 -0.04 13 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 14 1 -0.02 0.01 -0.01 -0.03 0.01 -0.01 -0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3184.5178 3285.0779 3302.0345 Red. masses -- 1.0976 1.0898 1.1014 Frc consts -- 6.5585 6.9291 7.0754 IR Inten -- 28.1391 0.0122 1.4073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.03 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 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.03 0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.03 -0.29 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.05 -0.02 -0.04 -0.05 17 6 0.00 0.00 0.00 0.02 -0.04 0.05 -0.02 0.04 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.18 0.43 0.53 0.18 0.43 0.53 20 1 0.00 0.00 0.00 -0.18 0.43 -0.53 0.18 -0.43 0.53 21 1 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 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 -- 944.103101778.518721899.10887 X 0.99987 0.00000 0.01616 Y 0.00000 1.00000 0.00005 Z -0.01616 -0.00005 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09174 0.04870 0.04561 Rotational constants (GHZ): 1.91159 1.01474 0.95031 1 imaginary frequencies ignored. Zero-point vibrational energy 507722.6 (Joules/Mol) 121.34861 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.14 177.57 195.20 251.16 291.84 (Kelvin) 352.65 402.21 533.22 730.93 776.23 853.89 856.28 1018.32 1072.39 1121.26 1168.16 1197.57 1204.59 1225.50 1258.57 1326.37 1361.73 1381.20 1384.00 1446.50 1454.44 1466.90 1506.37 1536.44 1572.07 1593.45 1657.66 1695.65 1696.37 1729.12 1729.36 1767.24 1855.27 1874.58 1886.18 1958.04 2006.70 2083.00 2095.82 2122.42 2163.78 2193.88 2236.63 2256.33 2295.26 4323.97 4340.86 4366.68 4384.58 4412.98 4438.71 4535.11 4542.85 4561.46 4581.81 4726.49 4750.89 Zero-point correction= 0.193381 (Hartree/Particle) Thermal correction to Energy= 0.202701 Thermal correction to Enthalpy= 0.203645 Thermal correction to Gibbs Free Energy= 0.158973 Sum of electronic and zero-point Energies= -500.313184 Sum of electronic and thermal Energies= -500.303864 Sum of electronic and thermal Enthalpies= -500.302920 Sum of electronic and thermal Free Energies= -500.347592 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.197 36.700 94.020 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.546 Vibrational 125.419 30.739 23.506 Vibration 1 0.604 1.949 3.464 Vibration 2 0.610 1.929 3.046 Vibration 3 0.613 1.918 2.864 Vibration 4 0.627 1.874 2.386 Vibration 5 0.639 1.836 2.107 Vibration 6 0.660 1.771 1.766 Vibration 7 0.680 1.711 1.536 Vibration 8 0.743 1.533 1.077 Vibration 9 0.863 1.232 0.638 Vibration 10 0.895 1.163 0.566 Vibration 11 0.951 1.046 0.461 Vibration 12 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.754263D-73 -73.122477 -168.370726 Total V=0 0.670756D+16 15.826565 36.442012 Vib (Bot) 0.160060D-86 -86.795717 -199.854524 Vib (Bot) 1 0.206299D+01 0.314496 0.724155 Vib (Bot) 2 0.165447D+01 0.218658 0.503478 Vib (Bot) 3 0.150047D+01 0.176228 0.405781 Vib (Bot) 4 0.115269D+01 0.061713 0.142099 Vib (Bot) 5 0.981963D+00 -0.007905 -0.018202 Vib (Bot) 6 0.798111D+00 -0.097937 -0.225508 Vib (Bot) 7 0.687926D+00 -0.162458 -0.374074 Vib (Bot) 8 0.491046D+00 -0.308878 -0.711218 Vib (Bot) 9 0.321203D+00 -0.493220 -1.135682 Vib (Bot) 10 0.293802D+00 -0.531946 -1.224850 Vib (Bot) 11 0.253284D+00 -0.596392 -1.373243 Vib (Bot) 12 0.252147D+00 -0.598346 -1.377743 Vib (V=0) 0.142339D+03 2.153325 4.958214 Vib (V=0) 1 0.262271D+01 0.418751 0.964210 Vib (V=0) 2 0.222837D+01 0.347987 0.801270 Vib (V=0) 3 0.208159D+01 0.318395 0.733131 Vib (V=0) 4 0.175646D+01 0.244639 0.563302 Vib (V=0) 5 0.160193D+01 0.204644 0.471209 Vib (V=0) 6 0.144180D+01 0.158904 0.365890 Vib (V=0) 7 0.135044D+01 0.130474 0.300428 Vib (V=0) 8 0.120080D+01 0.079472 0.182991 Vib (V=0) 9 0.109428D+01 0.039129 0.090099 Vib (V=0) 10 0.107993D+01 0.033396 0.076897 Vib (V=0) 11 0.106049D+01 0.025508 0.058734 Vib (V=0) 12 0.105998D+01 0.025298 0.058250 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.639235D+06 5.805660 13.368027 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006600 0.000002457 0.000007378 2 6 -0.000007349 0.000001322 -0.000003864 3 6 0.000007815 -0.000001402 0.000001616 4 6 -0.000000992 0.000000429 0.000005380 5 6 0.000000326 0.000001568 -0.000003501 6 6 -0.000005413 -0.000006113 -0.000002186 7 1 0.000001003 0.000000018 -0.000000941 8 1 0.000000593 0.000000465 -0.000000161 9 1 -0.000002445 -0.000000280 -0.000001520 10 1 0.000002198 -0.000000349 0.000001980 11 1 -0.000002526 0.000000783 -0.000000620 12 1 0.000002400 -0.000000472 -0.000002224 13 1 0.000000436 0.000001289 0.000005402 14 1 -0.000001450 -0.000001522 -0.000002641 15 6 0.000003873 0.000002344 -0.000000178 16 6 -0.000013865 -0.000004283 0.000000774 17 6 0.000006050 0.000001976 -0.000003776 18 1 -0.000000452 0.000001025 -0.000000810 19 1 -0.000000057 -0.000001370 -0.000001170 20 1 -0.000001848 -0.000001123 0.000001601 21 1 0.000001565 0.000000885 -0.000002380 22 8 0.000000507 0.000005067 0.000004321 23 8 0.000003029 -0.000002716 -0.000002482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013865 RMS 0.000003431 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007023 RMS 0.000001349 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 --- -0.03205 0.00087 0.00113 0.00179 0.00432 Eigenvalues --- 0.00516 0.01271 0.01370 0.01440 0.01592 Eigenvalues --- 0.01683 0.01854 0.02075 0.02139 0.02219 Eigenvalues --- 0.02552 0.02656 0.03057 0.03247 0.03609 Eigenvalues --- 0.03929 0.04118 0.04558 0.04610 0.04894 Eigenvalues --- 0.05118 0.05191 0.05674 0.05846 0.06330 Eigenvalues --- 0.06772 0.07099 0.08787 0.09227 0.11151 Eigenvalues --- 0.11733 0.12332 0.12572 0.15395 0.16266 Eigenvalues --- 0.18243 0.18669 0.23210 0.24160 0.26765 Eigenvalues --- 0.27518 0.29607 0.29933 0.30741 0.32055 Eigenvalues --- 0.32434 0.32848 0.34467 0.35258 0.35280 Eigenvalues --- 0.35450 0.35519 0.36476 0.38066 0.38243 Eigenvalues --- 0.41086 0.41556 0.43793 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D95 1 0.56525 0.56515 -0.16927 0.16925 0.14473 D98 D87 D85 R23 D11 1 -0.14469 -0.11799 0.11795 -0.11512 -0.11066 Angle between quadratic step and forces= 74.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016776 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 2.65862 0.00000 0.00000 0.00000 0.00000 2.65862 R2 2.62094 -0.00001 0.00000 -0.00002 -0.00002 2.62092 R3 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R4 2.62092 0.00000 0.00000 0.00000 0.00000 2.62092 R5 2.05509 0.00000 0.00000 0.00000 0.00000 2.05509 R6 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R7 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R8 4.36820 0.00000 0.00000 0.00031 0.00031 4.36851 R9 2.94361 0.00000 0.00000 0.00001 0.00001 2.94362 R10 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R11 2.06895 0.00000 0.00000 0.00000 0.00000 2.06895 R12 2.86269 0.00000 0.00000 0.00000 0.00000 2.86269 R13 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 R14 2.06894 0.00000 0.00000 0.00001 0.00001 2.06895 R15 2.05678 0.00000 0.00000 0.00000 0.00000 2.05678 R16 4.36882 0.00000 0.00000 -0.00029 -0.00029 4.36853 R17 4.42943 0.00000 0.00000 0.00124 0.00124 4.43067 R18 4.43017 0.00000 0.00000 0.00050 0.00050 4.43067 R19 2.07523 0.00000 0.00000 0.00001 0.00001 2.07524 R20 2.07685 0.00000 0.00000 -0.00001 -0.00001 2.07684 R21 2.69256 0.00000 0.00000 0.00000 0.00000 2.69256 R22 2.69253 0.00000 0.00000 0.00002 0.00002 2.69256 R23 2.62613 0.00000 0.00000 0.00000 0.00000 2.62613 R24 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R25 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 R26 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R27 2.63215 0.00000 0.00000 0.00001 0.00001 2.63216 A1 2.06725 0.00000 0.00000 -0.00001 -0.00001 2.06723 A2 2.09121 0.00000 0.00000 -0.00001 -0.00001 2.09121 A3 2.09918 0.00000 0.00000 0.00001 0.00001 2.09919 A4 2.06723 0.00000 0.00000 0.00001 0.00001 2.06723 A5 2.09121 0.00000 0.00000 0.00000 0.00000 2.09121 A6 2.09920 0.00000 0.00000 -0.00001 -0.00001 2.09919 A7 2.09800 0.00000 0.00000 0.00006 0.00006 2.09806 A8 2.08018 0.00000 0.00000 -0.00003 -0.00003 2.08015 A9 1.72890 0.00000 0.00000 -0.00007 -0.00007 1.72884 A10 2.01690 0.00000 0.00000 0.00002 0.00002 2.01692 A11 1.63588 0.00000 0.00000 -0.00012 -0.00012 1.63576 A12 1.73971 0.00000 0.00000 0.00006 0.00006 1.73977 A13 1.96743 0.00000 0.00000 -0.00002 -0.00002 1.96740 A14 1.87869 0.00000 0.00000 0.00006 0.00006 1.87875 A15 1.91054 0.00000 0.00000 -0.00005 -0.00005 1.91049 A16 1.90771 0.00000 0.00000 0.00001 0.00001 1.90772 A17 1.94951 0.00000 0.00000 0.00002 0.00002 1.94953 A18 1.84456 0.00000 0.00000 -0.00001 -0.00001 1.84455 A19 1.96739 0.00000 0.00000 0.00001 0.00001 1.96740 A20 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90772 A21 1.94954 0.00000 0.00000 -0.00001 -0.00001 1.94953 A22 1.87882 0.00000 0.00000 -0.00007 -0.00007 1.87875 A23 1.91043 0.00000 0.00000 0.00007 0.00007 1.91049 A24 1.84454 0.00000 0.00000 0.00001 0.00001 1.84455 A25 2.09811 0.00000 0.00000 -0.00005 -0.00005 2.09806 A26 2.08014 0.00000 0.00000 0.00001 0.00001 2.08015 A27 1.72881 0.00000 0.00000 0.00002 0.00002 1.72883 A28 2.01691 0.00000 0.00000 0.00001 0.00001 2.01693 A29 1.63558 0.00000 0.00000 0.00018 0.00018 1.63575 A30 1.73990 0.00000 0.00000 -0.00012 -0.00012 1.73978 A31 2.15506 0.00000 0.00000 -0.00013 -0.00013 2.15493 A32 2.15467 0.00000 0.00000 0.00025 0.00025 2.15493 A33 1.91966 0.00000 0.00000 0.00000 0.00000 1.91966 A34 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A35 1.91690 0.00000 0.00000 0.00000 0.00000 1.91690 A36 1.91813 0.00000 0.00000 -0.00001 -0.00001 1.91812 A37 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A38 1.87362 0.00000 0.00000 0.00001 0.00001 1.87364 A39 1.86451 0.00000 0.00000 -0.00003 -0.00003 1.86448 A40 1.54418 0.00000 0.00000 -0.00006 -0.00006 1.54412 A41 1.86388 0.00000 0.00000 0.00004 0.00004 1.86392 A42 2.21607 0.00000 0.00000 0.00004 0.00004 2.21611 A43 1.90215 0.00000 0.00000 -0.00001 -0.00001 1.90213 A44 1.99796 0.00000 0.00000 0.00001 0.00001 1.99797 A45 1.86445 0.00000 0.00000 0.00003 0.00003 1.86447 A46 1.54413 0.00000 0.00000 -0.00001 -0.00001 1.54412 A47 1.86396 0.00000 0.00000 -0.00004 -0.00004 1.86393 A48 2.21613 0.00000 0.00000 -0.00002 -0.00002 2.21611 A49 1.90211 0.00000 0.00000 0.00003 0.00003 1.90214 A50 1.99797 0.00000 0.00000 0.00000 0.00000 1.99797 A51 1.05862 0.00000 0.00000 -0.00022 -0.00022 1.05840 A52 1.82269 0.00000 0.00000 -0.00004 -0.00004 1.82265 A53 1.82294 0.00000 0.00000 -0.00029 -0.00029 1.82265 A54 1.86596 0.00000 0.00000 0.00000 0.00000 1.86597 A55 1.86595 0.00000 0.00000 0.00002 0.00002 1.86597 D1 0.00003 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 -2.90139 0.00000 0.00000 0.00001 0.00001 -2.90138 D3 2.90148 0.00000 0.00000 -0.00010 -0.00010 2.90138 D4 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D5 -0.60270 0.00000 0.00000 -0.00008 -0.00008 -0.60277 D6 2.99651 0.00000 0.00000 0.00000 0.00000 2.99651 D7 1.13755 0.00000 0.00000 0.00013 0.00013 1.13768 D8 2.78018 0.00000 0.00000 -0.00001 -0.00001 2.78016 D9 0.09620 0.00000 0.00000 0.00006 0.00006 0.09626 D10 -1.76276 0.00000 0.00000 0.00019 0.00019 -1.76257 D11 0.60286 0.00000 0.00000 -0.00008 -0.00008 0.60278 D12 -2.99658 0.00000 0.00000 0.00007 0.00007 -2.99651 D13 -1.13778 0.00000 0.00000 0.00009 0.00009 -1.13769 D14 -2.78004 0.00000 0.00000 -0.00012 -0.00012 -2.78016 D15 -0.09629 0.00000 0.00000 0.00003 0.00003 -0.09627 D16 1.76251 0.00000 0.00000 0.00005 0.00005 1.76256 D17 -0.57130 0.00000 0.00000 0.00033 0.00033 -0.57097 D18 1.53384 0.00000 0.00000 0.00037 0.00037 1.53420 D19 -2.75248 0.00000 0.00000 0.00036 0.00036 -2.75212 D20 3.01231 0.00000 0.00000 0.00020 0.00020 3.01251 D21 -1.16574 0.00000 0.00000 0.00024 0.00024 -1.16550 D22 0.83113 0.00000 0.00000 0.00023 0.00023 0.83136 D23 1.22184 0.00000 0.00000 0.00019 0.00019 1.22202 D24 -2.95621 0.00000 0.00000 0.00023 0.00023 -2.95598 D25 -0.95934 0.00000 0.00000 0.00022 0.00022 -0.95912 D26 0.98598 0.00000 0.00000 -0.00004 -0.00004 0.98595 D27 -1.25419 0.00000 0.00000 -0.00005 -0.00005 -1.25424 D28 3.01939 0.00000 0.00000 -0.00004 -0.00004 3.01935 D29 -1.13277 0.00000 0.00000 -0.00007 -0.00007 -1.13283 D30 2.91025 0.00000 0.00000 -0.00007 -0.00007 2.91017 D31 0.90064 0.00000 0.00000 -0.00007 -0.00007 0.90057 D32 3.11316 0.00000 0.00000 -0.00007 -0.00007 3.11309 D33 0.87299 0.00000 0.00000 -0.00008 -0.00008 0.87291 D34 -1.13662 0.00000 0.00000 -0.00008 -0.00008 -1.13669 D35 0.00043 0.00000 0.00000 -0.00042 -0.00042 0.00001 D36 2.08901 0.00000 0.00000 -0.00050 -0.00050 2.08851 D37 -2.15919 0.00000 0.00000 -0.00051 -0.00051 -2.15970 D38 -2.08801 0.00000 0.00000 -0.00049 -0.00049 -2.08850 D39 0.00058 0.00000 0.00000 -0.00057 -0.00057 0.00001 D40 2.03556 0.00000 0.00000 -0.00058 -0.00058 2.03498 D41 2.16020 0.00000 0.00000 -0.00049 -0.00049 2.15971 D42 -2.03440 0.00000 0.00000 -0.00057 -0.00057 -2.03497 D43 0.00058 0.00000 0.00000 -0.00058 -0.00058 0.00001 D44 1.77457 0.00000 0.00000 0.00017 0.00017 1.77474 D45 -0.41696 0.00000 0.00000 0.00022 0.00022 -0.41673 D46 -2.48988 0.00000 0.00000 0.00021 0.00021 -2.48967 D47 0.57063 0.00000 0.00000 0.00033 0.00033 0.57096 D48 -3.01277 0.00000 0.00000 0.00026 0.00026 -3.01251 D49 -1.22223 0.00000 0.00000 0.00021 0.00021 -1.22203 D50 -1.53459 0.00000 0.00000 0.00038 0.00038 -1.53422 D51 1.16519 0.00000 0.00000 0.00030 0.00030 1.16549 D52 2.95573 0.00000 0.00000 0.00026 0.00026 2.95598 D53 2.75174 0.00000 0.00000 0.00037 0.00037 2.75211 D54 -0.83167 0.00000 0.00000 0.00030 0.00030 -0.83137 D55 0.95887 0.00000 0.00000 0.00025 0.00025 0.95912 D56 0.41620 0.00000 0.00000 0.00052 0.00052 0.41672 D57 -1.77521 0.00000 0.00000 0.00046 0.00046 -1.77475 D58 2.48916 0.00000 0.00000 0.00051 0.00051 2.48966 D59 -0.98588 0.00000 0.00000 -0.00007 -0.00007 -0.98594 D60 1.25432 0.00000 0.00000 -0.00009 -0.00009 1.25424 D61 -3.01925 0.00000 0.00000 -0.00009 -0.00009 -3.01934 D62 1.13291 0.00000 0.00000 -0.00008 -0.00008 1.13283 D63 -2.91008 0.00000 0.00000 -0.00010 -0.00010 -2.91017 D64 -0.90047 0.00000 0.00000 -0.00010 -0.00010 -0.90057 D65 -3.11304 0.00000 0.00000 -0.00004 -0.00004 -3.11309 D66 -0.87284 0.00000 0.00000 -0.00006 -0.00006 -0.87291 D67 1.13676 0.00000 0.00000 -0.00007 -0.00007 1.13669 D68 -0.45051 0.00000 0.00000 -0.00029 -0.00029 -0.45079 D69 1.27171 0.00000 0.00000 -0.00064 -0.00064 1.27107 D70 0.45082 0.00000 0.00000 -0.00003 -0.00003 0.45080 D71 -1.27097 0.00000 0.00000 -0.00009 -0.00009 -1.27106 D72 2.59309 0.00000 0.00000 0.00014 0.00014 2.59323 D73 -2.59310 0.00000 0.00000 -0.00014 -0.00014 -2.59323 D74 0.48061 0.00000 0.00000 0.00015 0.00015 0.48076 D75 1.57761 0.00000 0.00000 -0.00013 -0.00013 1.57747 D76 -1.57761 0.00000 0.00000 0.00014 0.00014 -1.57747 D77 -0.48061 0.00000 0.00000 -0.00014 -0.00014 -0.48075 D78 2.24166 0.00000 0.00000 -0.00026 -0.00026 2.24140 D79 -1.92738 0.00000 0.00000 -0.00027 -0.00027 -1.92766 D80 0.15822 0.00000 0.00000 -0.00027 -0.00027 0.15795 D81 -2.24164 0.00000 0.00000 0.00025 0.00025 -2.24140 D82 1.92740 0.00000 0.00000 0.00025 0.00025 1.92765 D83 -0.15821 0.00000 0.00000 0.00026 0.00026 -0.15795 D84 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D85 -1.76483 0.00000 0.00000 0.00003 0.00003 -1.76480 D86 2.00784 0.00000 0.00000 0.00001 0.00001 2.00785 D87 1.76487 0.00000 0.00000 -0.00006 -0.00006 1.76481 D88 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D89 -2.51044 0.00000 0.00000 -0.00008 -0.00008 -2.51052 D90 -2.00786 0.00000 0.00000 0.00000 0.00000 -2.00786 D91 2.51053 0.00000 0.00000 0.00000 0.00000 2.51053 D92 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D93 -1.90939 0.00000 0.00000 -0.00013 -0.00013 -1.90952 D94 0.09884 0.00000 0.00000 -0.00015 -0.00015 0.09869 D95 2.69597 0.00000 0.00000 -0.00009 -0.00009 2.69588 D96 1.90932 0.00000 0.00000 0.00020 0.00020 1.90952 D97 -0.09887 0.00000 0.00000 0.00018 0.00018 -0.09869 D98 -2.69606 0.00000 0.00000 0.00018 0.00018 -2.69589 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000899 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-6.984557D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4069 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3869 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3869 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5149 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0884 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3116 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.098 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0948 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5149 -DE/DX = 0.0 ! ! R13 R(5,11) 1.098 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0948 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0884 -DE/DX = 0.0 ! ! R16 R(6,17) 2.3119 -DE/DX = 0.0 ! ! R17 R(13,21) 2.344 -DE/DX = 0.0 ! ! R18 R(14,21) 2.3443 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0982 -DE/DX = 0.0 ! ! R20 R(15,21) 1.099 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4248 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4248 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3897 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0768 -DE/DX = 0.0 ! ! R25 R(16,23) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0768 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4445 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8177 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2743 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4433 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8175 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2754 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2063 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.1854 -DE/DX = 0.0 ! ! A9 A(2,3,16) 99.0588 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.56 -DE/DX = 0.0 ! ! A11 A(4,3,16) 93.7288 -DE/DX = 0.0 ! ! A12 A(9,3,16) 99.6782 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7252 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.6408 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.4661 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.3038 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.6986 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6856 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7233 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.3049 -DE/DX = 0.0 ! ! A21 A(4,5,13) 111.7003 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.6482 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.4595 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.6845 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.213 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.1835 -DE/DX = 0.0 ! ! A27 A(1,6,17) 99.0536 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5606 -DE/DX = 0.0 ! ! A29 A(5,6,17) 93.7116 -DE/DX = 0.0 ! ! A30 A(12,6,17) 99.689 -DE/DX = 0.0 ! ! A31 A(5,13,21) 123.4758 -DE/DX = 0.0 ! ! A32 A(4,14,21) 123.4537 -DE/DX = 0.0 ! ! A33 A(18,15,21) 109.9884 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8302 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8305 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.9008 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.9004 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3506 -DE/DX = 0.0 ! ! A39 A(3,16,17) 106.8284 -DE/DX = 0.0 ! ! A40 A(3,16,19) 88.4752 -DE/DX = 0.0 ! ! A41 A(3,16,23) 106.7924 -DE/DX = 0.0 ! ! A42 A(17,16,19) 126.9714 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.9849 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.4745 -DE/DX = 0.0 ! ! A45 A(6,17,16) 106.8249 -DE/DX = 0.0 ! ! A46 A(6,17,20) 88.472 -DE/DX = 0.0 ! ! A47 A(6,17,22) 106.7972 -DE/DX = 0.0 ! ! A48 A(16,17,20) 126.9748 -DE/DX = 0.0 ! ! A49 A(16,17,22) 108.9829 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.475 -DE/DX = 0.0 ! ! A51 A(13,21,14) 60.6544 -DE/DX = 0.0 ! ! A52 A(13,21,15) 104.4324 -DE/DX = 0.0 ! ! A53 A(14,21,15) 104.4468 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.9117 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.911 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -166.2374 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 166.2425 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0032 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.532 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.6877 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) 65.1769 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 159.2923 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.5119 -DE/DX = 0.0 ! ! D10 D(7,1,6,17) -100.9988 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.5411 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.6916 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -65.1898 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -159.2846 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.5173 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 100.9845 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.7331 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 87.8825 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -157.7053 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.5928 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.7917 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 47.6205 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) 70.0061 -DE/DX = 0.0 ! ! D24 D(16,3,4,10) -169.3784 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) -54.9662 -DE/DX = 0.0 ! ! D26 D(2,3,16,17) 56.4927 -DE/DX = 0.0 ! ! D27 D(2,3,16,19) -71.8596 -DE/DX = 0.0 ! ! D28 D(2,3,16,23) 172.9984 -DE/DX = 0.0 ! ! D29 D(4,3,16,17) -64.9027 -DE/DX = 0.0 ! ! D30 D(4,3,16,19) 166.7449 -DE/DX = 0.0 ! ! D31 D(4,3,16,23) 51.603 -DE/DX = 0.0 ! ! D32 D(9,3,16,17) 178.371 -DE/DX = 0.0 ! ! D33 D(9,3,16,19) 50.0187 -DE/DX = 0.0 ! ! D34 D(9,3,16,23) -65.1233 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0244 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 119.6917 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -123.7125 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -119.6342 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0331 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.6289 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 123.7703 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5624 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0334 -DE/DX = 0.0 ! ! D44 D(3,4,14,21) 101.6752 -DE/DX = 0.0 ! ! D45 D(5,4,14,21) -23.8898 -DE/DX = 0.0 ! ! D46 D(10,4,14,21) -142.6597 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 32.6949 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.619 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) -70.0289 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -87.9256 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 66.7604 -DE/DX = 0.0 ! ! D52 D(11,5,6,17) 169.3506 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 157.6629 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -47.651 -DE/DX = 0.0 ! ! D55 D(13,5,6,17) 54.9392 -DE/DX = 0.0 ! ! D56 D(4,5,13,21) 23.8468 -DE/DX = 0.0 ! ! D57 D(6,5,13,21) -101.712 -DE/DX = 0.0 ! ! D58 D(11,5,13,21) 142.6181 -DE/DX = 0.0 ! ! D59 D(1,6,17,16) -56.4865 -DE/DX = 0.0 ! ! D60 D(1,6,17,20) 71.8675 -DE/DX = 0.0 ! ! D61 D(1,6,17,22) -172.9905 -DE/DX = 0.0 ! ! D62 D(5,6,17,16) 64.9109 -DE/DX = 0.0 ! ! D63 D(5,6,17,20) -166.735 -DE/DX = 0.0 ! ! D64 D(5,6,17,22) -51.5931 -DE/DX = 0.0 ! ! D65 D(12,6,17,16) -178.3643 -DE/DX = 0.0 ! ! D66 D(12,6,17,20) -50.0103 -DE/DX = 0.0 ! ! D67 D(12,6,17,22) 65.1316 -DE/DX = 0.0 ! ! D68 D(5,13,21,14) -25.8122 -DE/DX = 0.0 ! ! D69 D(5,13,21,15) 72.8634 -DE/DX = 0.0 ! ! D70 D(4,14,21,13) 25.8304 -DE/DX = 0.0 ! ! D71 D(4,14,21,15) -72.821 -DE/DX = 0.0 ! ! D72 D(18,15,21,13) 148.5731 -DE/DX = 0.0 ! ! D73 D(18,15,21,14) -148.5734 -DE/DX = 0.0 ! ! D74 D(22,15,21,13) 27.5367 -DE/DX = 0.0 ! ! D75 D(22,15,21,14) 90.3902 -DE/DX = 0.0 ! ! D76 D(23,15,21,13) -90.3904 -DE/DX = 0.0 ! ! D77 D(23,15,21,14) -27.5369 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 128.4376 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -110.431 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) 9.0652 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -128.4367 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 110.4319 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) -9.0645 -DE/DX = 0.0 ! ! D84 D(3,16,17,6) -0.0018 -DE/DX = 0.0 ! ! D85 D(3,16,17,20) -101.1174 -DE/DX = 0.0 ! ! D86 D(3,16,17,22) 115.0409 -DE/DX = 0.0 ! ! D87 D(19,16,17,6) 101.1196 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) 0.0039 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) -143.8377 -DE/DX = 0.0 ! ! D90 D(23,16,17,6) -115.0417 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) 143.8427 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) 0.001 -DE/DX = 0.0 ! ! D93 D(3,16,23,15) -109.3999 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) 5.6633 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) 154.4677 -DE/DX = 0.0 ! ! D96 D(6,17,22,15) 109.3957 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) -5.6649 -DE/DX = 0.0 ! ! 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272,0.00000248|||@ 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 16 minutes 7.0 seconds. File lengths (MBytes): RWF= 133 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 15:13:05 2017.