Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7012. 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 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS endo\TS endo_B 3LYP_freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-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 1.5086 -1.14179 -0.20666 O 2.06952 0. 0.37792 C 1.5086 1.1418 -0.20666 C 0.38193 0.69698 -1.05616 C 0.38193 -0.69698 -1.05616 H 0.0056 -1.343 -1.83784 H 0.00559 1.34301 -1.83783 O 1.93682 2.24238 0.01595 O 1.93682 -2.24238 0.01596 C -2.39741 0.77914 -0.58006 C -2.3974 -0.77913 -0.58008 C -1.3109 -1.36558 0.29799 C -0.93406 -0.70156 1.46099 C -0.93406 0.70154 1.461 C -1.31091 1.36558 0.29801 H -2.32396 1.17526 -1.59839 H -3.35702 -1.14206 -0.18881 H -1.15811 -2.44026 0.23204 H -0.42813 -1.24124 2.257 H -0.42813 1.24121 2.25701 H -1.15811 2.44026 0.23208 H -3.35702 1.14205 -0.18878 H -2.32395 -1.17523 -1.59842 Add virtual bond connecting atoms C12 and C5 Dist= 4.29D+00. Add virtual bond connecting atoms C15 and C4 Dist= 4.29D+00. Add virtual bond connecting atoms H16 and H7 Dist= 4.44D+00. Add virtual bond connecting atoms H23 and H6 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4795 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2018 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4795 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2018 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.394 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0817 calculate D2E/DX2 analytically ! ! R9 R(4,15) 2.2686 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0817 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.2686 calculate D2E/DX2 analytically ! ! R12 R(6,23) 2.3478 calculate D2E/DX2 analytically ! ! R13 R(7,16) 2.3478 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.5583 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.5151 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0951 calculate D2E/DX2 analytically ! ! R17 R(10,22) 1.098 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.5151 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.098 calculate D2E/DX2 analytically ! ! R20 R(11,23) 1.0951 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3912 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.0875 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.4031 calculate D2E/DX2 analytically ! ! R24 R(13,19) 1.0867 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3912 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.0867 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.4368 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.7886 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 130.7728 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.2846 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 107.4368 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 121.7885 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 130.7729 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 107.4971 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 120.0212 calculate D2E/DX2 analytically ! ! A10 A(3,4,15) 97.8684 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 126.6739 calculate D2E/DX2 analytically ! ! A12 A(5,4,15) 107.1407 calculate D2E/DX2 analytically ! ! A13 A(7,4,15) 89.7545 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 107.497 calculate D2E/DX2 analytically ! ! A15 A(1,5,6) 120.021 calculate D2E/DX2 analytically ! ! A16 A(1,5,12) 97.8687 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 126.6735 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 107.1413 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 89.7551 calculate D2E/DX2 analytically ! ! A20 A(5,6,23) 103.2282 calculate D2E/DX2 analytically ! ! A21 A(4,7,16) 103.2292 calculate D2E/DX2 analytically ! ! A22 A(11,10,15) 112.773 calculate D2E/DX2 analytically ! ! A23 A(11,10,16) 111.2048 calculate D2E/DX2 analytically ! ! A24 A(11,10,22) 109.3004 calculate D2E/DX2 analytically ! ! A25 A(15,10,16) 110.5371 calculate D2E/DX2 analytically ! ! A26 A(15,10,22) 106.9941 calculate D2E/DX2 analytically ! ! A27 A(16,10,22) 105.6891 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 112.7729 calculate D2E/DX2 analytically ! ! A29 A(10,11,17) 109.3003 calculate D2E/DX2 analytically ! ! A30 A(10,11,23) 111.2047 calculate D2E/DX2 analytically ! ! A31 A(12,11,17) 106.9943 calculate D2E/DX2 analytically ! ! A32 A(12,11,23) 110.5372 calculate D2E/DX2 analytically ! ! A33 A(17,11,23) 105.6891 calculate D2E/DX2 analytically ! ! A34 A(5,12,11) 94.3071 calculate D2E/DX2 analytically ! ! A35 A(5,12,13) 98.9862 calculate D2E/DX2 analytically ! ! A36 A(5,12,18) 98.6396 calculate D2E/DX2 analytically ! ! A37 A(11,12,13) 119.6024 calculate D2E/DX2 analytically ! ! A38 A(11,12,18) 116.6243 calculate D2E/DX2 analytically ! ! A39 A(13,12,18) 118.9671 calculate D2E/DX2 analytically ! ! A40 A(12,13,14) 118.5093 calculate D2E/DX2 analytically ! ! A41 A(12,13,19) 120.0938 calculate D2E/DX2 analytically ! ! A42 A(14,13,19) 119.7778 calculate D2E/DX2 analytically ! ! A43 A(13,14,15) 118.5093 calculate D2E/DX2 analytically ! ! A44 A(13,14,20) 119.7779 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 120.0938 calculate D2E/DX2 analytically ! ! A46 A(4,15,10) 94.3067 calculate D2E/DX2 analytically ! ! A47 A(4,15,14) 98.9858 calculate D2E/DX2 analytically ! ! A48 A(4,15,21) 98.6395 calculate D2E/DX2 analytically ! ! A49 A(10,15,14) 119.6026 calculate D2E/DX2 analytically ! ! A50 A(10,15,21) 116.6244 calculate D2E/DX2 analytically ! ! A51 A(14,15,21) 118.9673 calculate D2E/DX2 analytically ! ! A52 A(7,16,10) 100.7905 calculate D2E/DX2 analytically ! ! A53 A(6,23,11) 100.7905 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -9.164 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 171.2801 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 5.5453 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,6) 160.425 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,12) -105.2808 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -174.9531 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,6) -20.0734 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,12) 74.2208 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 9.164 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -171.2801 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -5.5452 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,7) -160.4264 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,15) 105.2802 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 174.9532 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,7) 20.072 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,15) -74.2214 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) -0.0001 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) -152.7237 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,12) 104.3265 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,1) 152.7251 calculate D2E/DX2 analytically ! ! D21 D(7,4,5,6) 0.0015 calculate D2E/DX2 analytically ! ! D22 D(7,4,5,12) -102.9484 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,1) -104.3261 calculate D2E/DX2 analytically ! ! D24 D(15,4,5,6) 102.9503 calculate D2E/DX2 analytically ! ! D25 D(15,4,5,12) 0.0004 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,16) -135.7772 calculate D2E/DX2 analytically ! ! D27 D(5,4,7,16) 74.5394 calculate D2E/DX2 analytically ! ! D28 D(15,4,7,16) -36.8235 calculate D2E/DX2 analytically ! ! D29 D(3,4,15,10) -175.6832 calculate D2E/DX2 analytically ! ! D30 D(3,4,15,14) -54.7897 calculate D2E/DX2 analytically ! ! D31 D(3,4,15,21) 66.5413 calculate D2E/DX2 analytically ! ! D32 D(5,4,15,10) -64.5678 calculate D2E/DX2 analytically ! ! D33 D(5,4,15,14) 56.3256 calculate D2E/DX2 analytically ! ! D34 D(5,4,15,21) 177.6567 calculate D2E/DX2 analytically ! ! D35 D(7,4,15,10) 64.0194 calculate D2E/DX2 analytically ! ! D36 D(7,4,15,14) -175.0871 calculate D2E/DX2 analytically ! ! D37 D(7,4,15,21) -53.7561 calculate D2E/DX2 analytically ! ! D38 D(1,5,6,23) 135.7785 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,23) -74.5398 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,23) 36.8241 calculate D2E/DX2 analytically ! ! D41 D(1,5,12,11) 175.6826 calculate D2E/DX2 analytically ! ! D42 D(1,5,12,13) 54.7891 calculate D2E/DX2 analytically ! ! D43 D(1,5,12,18) -66.5418 calculate D2E/DX2 analytically ! ! D44 D(4,5,12,11) 64.5671 calculate D2E/DX2 analytically ! ! D45 D(4,5,12,13) -56.3264 calculate D2E/DX2 analytically ! ! D46 D(4,5,12,18) -177.6573 calculate D2E/DX2 analytically ! ! D47 D(6,5,12,11) -64.02 calculate D2E/DX2 analytically ! ! D48 D(6,5,12,13) 175.0865 calculate D2E/DX2 analytically ! ! D49 D(6,5,12,18) 53.7555 calculate D2E/DX2 analytically ! ! D50 D(5,6,23,11) -18.3704 calculate D2E/DX2 analytically ! ! D51 D(4,7,16,10) 18.3693 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,12) 0.0001 calculate D2E/DX2 analytically ! ! D53 D(15,10,11,17) 118.8737 calculate D2E/DX2 analytically ! ! D54 D(15,10,11,23) -124.8184 calculate D2E/DX2 analytically ! ! D55 D(16,10,11,12) 124.8186 calculate D2E/DX2 analytically ! ! D56 D(16,10,11,17) -116.3078 calculate D2E/DX2 analytically ! ! D57 D(16,10,11,23) 0.0001 calculate D2E/DX2 analytically ! ! D58 D(22,10,11,12) -118.8734 calculate D2E/DX2 analytically ! ! D59 D(22,10,11,17) 0.0002 calculate D2E/DX2 analytically ! ! D60 D(22,10,11,23) 116.3081 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,4) 69.3799 calculate D2E/DX2 analytically ! ! D62 D(11,10,15,14) -33.5013 calculate D2E/DX2 analytically ! ! D63 D(11,10,15,21) 171.2833 calculate D2E/DX2 analytically ! ! D64 D(16,10,15,4) -55.8021 calculate D2E/DX2 analytically ! ! D65 D(16,10,15,14) -158.6834 calculate D2E/DX2 analytically ! ! D66 D(16,10,15,21) 46.1013 calculate D2E/DX2 analytically ! ! D67 D(22,10,15,4) -170.4126 calculate D2E/DX2 analytically ! ! D68 D(22,10,15,14) 86.7061 calculate D2E/DX2 analytically ! ! D69 D(22,10,15,21) -68.5092 calculate D2E/DX2 analytically ! ! D70 D(11,10,16,7) -90.2332 calculate D2E/DX2 analytically ! ! D71 D(15,10,16,7) 35.8326 calculate D2E/DX2 analytically ! ! D72 D(22,10,16,7) 151.2629 calculate D2E/DX2 analytically ! ! D73 D(10,11,12,5) -69.3806 calculate D2E/DX2 analytically ! ! D74 D(10,11,12,13) 33.5014 calculate D2E/DX2 analytically ! ! D75 D(10,11,12,18) -171.2844 calculate D2E/DX2 analytically ! ! D76 D(17,11,12,5) 170.4119 calculate D2E/DX2 analytically ! ! D77 D(17,11,12,13) -86.706 calculate D2E/DX2 analytically ! ! D78 D(17,11,12,18) 68.5082 calculate D2E/DX2 analytically ! ! D79 D(23,11,12,5) 55.8013 calculate D2E/DX2 analytically ! ! D80 D(23,11,12,13) 158.6833 calculate D2E/DX2 analytically ! ! D81 D(23,11,12,18) -46.1024 calculate D2E/DX2 analytically ! ! D82 D(10,11,23,6) 90.2345 calculate D2E/DX2 analytically ! ! D83 D(12,11,23,6) -35.8312 calculate D2E/DX2 analytically ! ! D84 D(17,11,23,6) -151.2618 calculate D2E/DX2 analytically ! ! D85 D(5,12,13,14) 64.8205 calculate D2E/DX2 analytically ! ! D86 D(5,12,13,19) -100.6468 calculate D2E/DX2 analytically ! ! D87 D(11,12,13,14) -35.3917 calculate D2E/DX2 analytically ! ! D88 D(11,12,13,19) 159.141 calculate D2E/DX2 analytically ! ! D89 D(18,12,13,14) 169.9719 calculate D2E/DX2 analytically ! ! D90 D(18,12,13,19) 4.5046 calculate D2E/DX2 analytically ! ! D91 D(12,13,14,15) 0.0005 calculate D2E/DX2 analytically ! ! D92 D(12,13,14,20) -165.5144 calculate D2E/DX2 analytically ! ! D93 D(19,13,14,15) 165.5149 calculate D2E/DX2 analytically ! ! D94 D(19,13,14,20) 0.0 calculate D2E/DX2 analytically ! ! D95 D(13,14,15,4) -64.8205 calculate D2E/DX2 analytically ! ! D96 D(13,14,15,10) 35.391 calculate D2E/DX2 analytically ! ! D97 D(13,14,15,21) -169.9716 calculate D2E/DX2 analytically ! ! D98 D(20,14,15,4) 100.6474 calculate D2E/DX2 analytically ! ! D99 D(20,14,15,10) -159.1412 calculate D2E/DX2 analytically ! ! D100 D(20,14,15,21) -4.5037 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 1.508597 -1.141794 -0.206655 2 8 0 2.069518 0.000002 0.377922 3 6 0 1.508596 1.141798 -0.206661 4 6 0 0.381930 0.696977 -1.056161 5 6 0 0.381928 -0.696975 -1.056158 6 1 0 0.005603 -1.343004 -1.837837 7 1 0 0.005589 1.343010 -1.837828 8 8 0 1.936820 2.242380 0.015947 9 8 0 1.936819 -2.242376 0.015956 10 6 0 -2.397406 0.779136 -0.580059 11 6 0 -2.397400 -0.779129 -0.580076 12 6 0 -1.310897 -1.365584 0.297985 13 6 0 -0.934055 -0.701557 1.460991 14 6 0 -0.934055 0.701537 1.461002 15 6 0 -1.310907 1.365582 0.298012 16 1 0 -2.323962 1.175258 -1.598388 17 1 0 -3.357016 -1.142057 -0.188807 18 1 0 -1.158106 -2.440263 0.232042 19 1 0 -0.428127 -1.241243 2.256995 20 1 0 -0.428128 1.241212 2.257014 21 1 0 -1.158113 2.440261 0.232079 22 1 0 -3.357023 1.142050 -0.188779 23 1 0 -2.323951 -1.175227 -1.598415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400022 0.000000 3 C 2.283592 1.400025 0.000000 4 C 2.317783 2.321707 1.479491 0.000000 5 C 1.479494 2.321707 2.317782 1.393952 0.000000 6 H 2.227158 3.312552 3.330760 2.216791 1.081664 7 H 3.330767 3.312555 2.227156 1.081663 2.216794 8 O 3.418415 2.275279 1.201753 2.440362 3.493838 9 O 1.201753 2.275277 3.418416 3.493839 2.440364 10 C 4.368783 4.634457 3.940533 2.821016 3.182809 11 C 3.940531 4.634454 4.368776 3.182801 2.821005 12 C 2.873028 3.646700 3.806727 2.992245 2.268567 13 C 2.990217 3.269048 3.485049 3.166033 2.840400 14 C 3.485039 3.269046 2.990230 2.840413 3.166029 15 C 3.806734 3.646706 2.873042 2.268593 2.992258 16 H 4.689793 4.958800 4.077564 2.800824 3.334833 17 H 4.865646 5.574294 5.374988 4.256062 3.863948 18 H 2.998296 4.048917 4.487195 3.724708 2.658988 19 H 3.135341 3.363010 3.936925 3.922995 3.453896 20 H 3.936913 3.363008 3.135359 3.453913 3.922992 21 H 4.487198 4.048918 2.998305 2.659010 3.724719 22 H 5.374990 5.574296 4.865652 3.863963 4.256068 23 H 4.077565 4.958794 4.689776 3.334813 2.800812 6 7 8 9 10 6 H 0.000000 7 H 2.686014 0.000000 8 O 4.474494 2.824004 0.000000 9 O 2.824007 4.474501 4.484756 0.000000 10 C 3.443826 2.770257 4.613222 5.316980 0.000000 11 C 2.770260 3.443802 5.316975 4.613220 1.558265 12 C 2.509067 3.692061 4.862573 3.375791 2.559548 13 C 3.489510 3.993168 4.358537 3.564291 2.915430 14 C 3.993175 3.489513 3.564310 4.358520 2.512638 15 C 3.692084 2.509080 3.375806 4.862576 1.515060 16 H 3.438874 2.347825 4.679646 5.695664 1.095126 17 H 3.750585 4.494657 6.286576 5.410852 2.182868 18 H 2.615835 4.466733 5.617153 3.108764 3.543995 19 H 4.118996 4.861486 4.769790 3.408444 4.001108 20 H 4.861492 4.119005 3.408474 4.769769 3.484330 21 H 4.466753 2.615851 3.108775 5.617153 2.225927 22 H 4.494679 3.750588 5.410861 6.286574 1.098031 23 H 2.347827 3.438836 5.695645 4.679654 2.204990 11 12 13 14 15 11 C 0.000000 12 C 1.515061 0.000000 13 C 2.512638 1.391231 0.000000 14 C 2.915433 2.401584 1.403094 0.000000 15 C 2.559549 2.731166 2.401583 1.391229 0.000000 16 H 2.204990 3.328424 3.848906 3.393541 2.158434 17 H 1.098031 2.115073 2.964222 3.462867 3.272890 18 H 2.225927 1.087487 2.140937 3.381043 3.809482 19 H 3.484330 2.152316 1.086668 2.159621 3.378232 20 H 4.001111 3.378233 2.159622 1.086668 2.152314 21 H 3.543995 3.809481 3.381042 2.140938 1.087487 22 H 2.182869 3.272888 3.462860 2.964220 2.115070 23 H 1.095127 2.158436 3.393544 3.848907 3.328424 16 17 18 19 20 16 H 0.000000 17 H 2.902424 0.000000 18 H 4.216834 2.587983 0.000000 19 H 4.929264 3.817090 2.463930 0.000000 20 H 4.296820 4.498933 4.264579 2.482455 0.000000 21 H 2.511980 4.224372 4.880524 4.264579 2.463931 22 H 1.747946 2.284107 4.224369 4.498925 3.817088 23 H 2.350485 1.747947 2.511988 4.296824 4.929265 21 22 23 21 H 0.000000 22 H 2.587987 0.000000 23 H 4.216828 2.902427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508597 -1.141794 -0.206655 2 8 0 2.069518 0.000002 0.377922 3 6 0 1.508596 1.141798 -0.206661 4 6 0 0.381930 0.696977 -1.056161 5 6 0 0.381928 -0.696975 -1.056158 6 1 0 0.005603 -1.343004 -1.837837 7 1 0 0.005589 1.343010 -1.837828 8 8 0 1.936819 2.242380 0.015947 9 8 0 1.936819 -2.242376 0.015956 10 6 0 -2.397406 0.779136 -0.580059 11 6 0 -2.397400 -0.779129 -0.580076 12 6 0 -1.310897 -1.365584 0.297985 13 6 0 -0.934055 -0.701557 1.460991 14 6 0 -0.934055 0.701537 1.461002 15 6 0 -1.310907 1.365582 0.298012 16 1 0 -2.323962 1.175258 -1.598388 17 1 0 -3.357016 -1.142058 -0.188807 18 1 0 -1.158106 -2.440263 0.232042 19 1 0 -0.428127 -1.241243 2.256995 20 1 0 -0.428128 1.241212 2.257014 21 1 0 -1.158114 2.440261 0.232079 22 1 0 -3.357023 1.142049 -0.188779 23 1 0 -2.323951 -1.175227 -1.598415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240141 0.8477140 0.6467041 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3599300013 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) = -612.683396789 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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= 1.10D-14 1.39D-09 XBig12= 2.30D-01 1.17D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 1.75D-01 1.79D-01. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 2.54D-03 9.10D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 2.60D-05 6.36D-04. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 9.95D-08 3.80D-05. 56 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.52D-10 1.44D-06. 12 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 1.53D-13 3.70D-08. 1 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 2.34D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 399 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20129 -19.14545 -19.14544 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23150 -10.23147 -10.22562 -10.22506 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20929 -1.12095 -1.05652 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77178 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64120 -0.62294 -0.61481 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39955 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35778 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26657 -0.24228 Alpha virt. eigenvalues -- -0.06775 -0.05261 0.01827 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09715 0.10259 0.10575 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21244 0.22064 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27659 0.30572 0.32445 0.38987 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45560 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56251 0.57122 0.59321 0.61789 Alpha virt. eigenvalues -- 0.62010 0.63277 0.64372 0.65596 0.67822 Alpha virt. eigenvalues -- 0.70069 0.71689 0.72983 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77518 0.78678 0.81831 0.82095 0.82293 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85552 0.86020 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89301 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94367 0.94388 0.97258 0.99760 1.03102 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07564 1.07800 1.08165 Alpha virt. eigenvalues -- 1.14947 1.15944 1.18249 1.19677 1.23766 Alpha virt. eigenvalues -- 1.24275 1.31783 1.35069 1.35627 1.37405 Alpha virt. eigenvalues -- 1.38491 1.40375 1.43686 1.45296 1.48596 Alpha virt. eigenvalues -- 1.50205 1.51620 1.52380 1.61580 1.63363 Alpha virt. eigenvalues -- 1.69145 1.71423 1.72023 1.73004 1.76306 Alpha virt. eigenvalues -- 1.77756 1.77918 1.79643 1.80455 1.82032 Alpha virt. eigenvalues -- 1.82442 1.84874 1.85991 1.86522 1.89839 Alpha virt. eigenvalues -- 1.92883 1.95319 1.96029 1.98628 2.01076 Alpha virt. eigenvalues -- 2.04060 2.05346 2.07175 2.08676 2.08811 Alpha virt. eigenvalues -- 2.13515 2.14458 2.22480 2.22561 2.26000 Alpha virt. eigenvalues -- 2.26698 2.29475 2.29541 2.31459 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38758 2.41448 2.42273 2.46730 Alpha virt. eigenvalues -- 2.52134 2.57990 2.58159 2.62350 2.64349 Alpha virt. eigenvalues -- 2.65797 2.67076 2.67365 2.69213 2.69764 Alpha virt. eigenvalues -- 2.72638 2.81354 2.83419 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99338 3.03257 3.08489 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03890 4.09578 4.10945 4.17761 4.30257 Alpha virt. eigenvalues -- 4.34169 4.40750 4.41729 4.50915 4.54853 Alpha virt. eigenvalues -- 4.55466 4.74079 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.305775 0.215544 -0.025548 -0.030438 0.325406 -0.026622 2 O 0.215544 8.360677 0.215543 -0.099418 -0.099419 0.002655 3 C -0.025548 0.215543 4.305773 0.325409 -0.030438 0.003712 4 C -0.030438 -0.099418 0.325409 5.397026 0.368534 -0.030384 5 C 0.325406 -0.099419 -0.030438 0.368534 5.397032 0.356128 6 H -0.026622 0.002655 0.003712 -0.030384 0.356128 0.527682 7 H 0.003713 0.002655 -0.026622 0.356128 -0.030384 -0.002602 8 O 0.000059 -0.065067 0.610120 -0.074188 0.003664 -0.000034 9 O 0.610120 -0.065067 0.000059 0.003664 -0.074188 0.000418 10 C 0.000133 -0.000007 0.000741 -0.012738 -0.010357 -0.000388 11 C 0.000741 -0.000007 0.000133 -0.010357 -0.012739 -0.003138 12 C -0.005492 -0.002028 0.000234 -0.018689 0.100614 -0.009879 13 C -0.002568 0.003592 -0.000912 -0.030007 -0.003730 0.000292 14 C -0.000912 0.003592 -0.002568 -0.003728 -0.030006 0.000617 15 C 0.000234 -0.002028 -0.005491 0.100611 -0.018688 0.000942 16 H -0.000019 0.000000 0.000255 -0.005205 0.001199 -0.000242 17 H -0.000028 0.000000 0.000002 0.000187 0.002100 0.000061 18 H -0.000206 0.000070 -0.000021 0.001415 -0.013635 -0.000242 19 H 0.001551 -0.000306 -0.000066 -0.000077 0.000664 -0.000073 20 H -0.000066 -0.000306 0.001551 0.000664 -0.000077 0.000007 21 H -0.000021 0.000070 -0.000206 -0.013634 0.001415 -0.000042 22 H 0.000002 0.000000 -0.000028 0.002100 0.000187 0.000014 23 H 0.000255 0.000000 -0.000019 0.001199 -0.005205 0.004556 7 8 9 10 11 12 1 C 0.003713 0.000059 0.610120 0.000133 0.000741 -0.005492 2 O 0.002655 -0.065067 -0.065067 -0.000007 -0.000007 -0.002028 3 C -0.026622 0.610120 0.000059 0.000741 0.000133 0.000234 4 C 0.356128 -0.074188 0.003664 -0.012738 -0.010357 -0.018689 5 C -0.030384 0.003664 -0.074188 -0.010357 -0.012739 0.100614 6 H -0.002602 -0.000034 0.000418 -0.000388 -0.003138 -0.009879 7 H 0.527682 0.000418 -0.000034 -0.003137 -0.000388 0.000942 8 O 0.000418 7.984640 -0.000027 0.000089 0.000000 0.000023 9 O -0.000034 -0.000027 7.984640 0.000000 0.000089 -0.002597 10 C -0.003137 0.000089 0.000000 5.061522 0.327541 -0.031952 11 C -0.000388 0.000000 0.000089 0.327541 5.061522 0.372818 12 C 0.000942 0.000023 -0.002597 -0.031952 0.372818 4.989183 13 C 0.000617 0.000144 -0.002276 -0.028370 -0.031222 0.546504 14 C 0.000292 -0.002276 0.000144 -0.031222 -0.028370 -0.042801 15 C -0.009878 -0.002597 0.000023 0.372819 -0.031952 -0.021649 16 H 0.004556 0.000004 0.000000 0.364443 -0.029462 0.001400 17 H 0.000014 0.000000 -0.000001 -0.032131 0.375141 -0.035600 18 H -0.000042 0.000000 0.002777 0.004711 -0.045645 0.364728 19 H 0.000007 0.000002 0.000300 -0.000087 0.005056 -0.047013 20 H -0.000073 0.000300 0.000002 0.005056 -0.000087 0.005500 21 H -0.000242 0.002777 0.000000 -0.045645 0.004711 0.000227 22 H 0.000061 -0.000001 0.000000 0.375141 -0.032131 0.001682 23 H -0.000242 0.000000 0.000004 -0.029462 0.364443 -0.033832 13 14 15 16 17 18 1 C -0.002568 -0.000912 0.000234 -0.000019 -0.000028 -0.000206 2 O 0.003592 0.003592 -0.002028 0.000000 0.000000 0.000070 3 C -0.000912 -0.002568 -0.005491 0.000255 0.000002 -0.000021 4 C -0.030007 -0.003728 0.100611 -0.005205 0.000187 0.001415 5 C -0.003730 -0.030006 -0.018688 0.001199 0.002100 -0.013635 6 H 0.000292 0.000617 0.000942 -0.000242 0.000061 -0.000242 7 H 0.000617 0.000292 -0.009878 0.004556 0.000014 -0.000042 8 O 0.000144 -0.002276 -0.002597 0.000004 0.000000 0.000000 9 O -0.002276 0.000144 0.000023 0.000000 -0.000001 0.002777 10 C -0.028370 -0.031222 0.372819 0.364443 -0.032131 0.004711 11 C -0.031222 -0.028370 -0.031952 -0.029462 0.375141 -0.045645 12 C 0.546504 -0.042801 -0.021649 0.001400 -0.035600 0.364728 13 C 4.895975 0.512228 -0.042801 0.000743 -0.005809 -0.038226 14 C 0.512228 4.895970 0.546506 0.003594 0.001668 0.006671 15 C -0.042801 0.546506 4.989179 -0.033832 0.001682 0.000227 16 H 0.000743 0.003594 -0.033832 0.587027 0.004233 -0.000142 17 H -0.005809 0.001668 0.001682 0.004233 0.570721 -0.000718 18 H -0.038226 0.006671 0.000227 -0.000142 -0.000718 0.559472 19 H 0.372195 -0.045389 0.005500 0.000012 -0.000088 -0.006575 20 H -0.045389 0.372195 -0.047014 -0.000151 -0.000002 -0.000121 21 H 0.006671 -0.038226 0.364728 -0.001301 -0.000094 -0.000004 22 H 0.001668 -0.005809 -0.035601 -0.037927 -0.011446 -0.000094 23 H 0.003594 0.000743 0.001400 -0.009547 -0.037927 -0.001301 19 20 21 22 23 1 C 0.001551 -0.000066 -0.000021 0.000002 0.000255 2 O -0.000306 -0.000306 0.000070 0.000000 0.000000 3 C -0.000066 0.001551 -0.000206 -0.000028 -0.000019 4 C -0.000077 0.000664 -0.013634 0.002100 0.001199 5 C 0.000664 -0.000077 0.001415 0.000187 -0.005205 6 H -0.000073 0.000007 -0.000042 0.000014 0.004556 7 H 0.000007 -0.000073 -0.000242 0.000061 -0.000242 8 O 0.000002 0.000300 0.002777 -0.000001 0.000000 9 O 0.000300 0.000002 0.000000 0.000000 0.000004 10 C -0.000087 0.005056 -0.045645 0.375141 -0.029462 11 C 0.005056 -0.000087 0.004711 -0.032131 0.364443 12 C -0.047013 0.005500 0.000227 0.001682 -0.033832 13 C 0.372195 -0.045389 0.006671 0.001668 0.003594 14 C -0.045389 0.372195 -0.038226 -0.005809 0.000743 15 C 0.005500 -0.047014 0.364728 -0.035601 0.001400 16 H 0.000012 -0.000151 -0.001301 -0.037927 -0.009547 17 H -0.000088 -0.000002 -0.000094 -0.011446 -0.037927 18 H -0.006575 -0.000121 -0.000004 -0.000094 -0.001301 19 H 0.557649 -0.006169 -0.000121 -0.000002 -0.000151 20 H -0.006169 0.557650 -0.006575 -0.000088 0.000012 21 H -0.000121 -0.006575 0.559471 -0.000718 -0.000142 22 H -0.000002 -0.000088 -0.000718 0.570722 0.004233 23 H -0.000151 0.000012 -0.000142 0.004233 0.587028 Mulliken charges: 1 1 C 0.628388 2 O -0.470746 3 C 0.628387 4 C -0.228073 5 C -0.228077 6 H 0.176561 7 H 0.176560 8 O -0.458048 9 O -0.458048 10 C -0.286700 11 C -0.286698 12 C -0.132321 13 C -0.112914 14 C -0.112914 15 C -0.132319 16 H 0.150363 17 H 0.168036 18 H 0.166902 19 H 0.163181 20 H 0.163180 21 H 0.166902 22 H 0.168036 23 H 0.150362 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.628388 2 O -0.470746 3 C 0.628387 4 C -0.051513 5 C -0.051515 8 O -0.458048 9 O -0.458048 10 C 0.031699 11 C 0.031700 12 C 0.034581 13 C 0.050267 14 C 0.050267 15 C 0.034583 APT charges: 1 1 C -0.389512 2 O -0.173412 3 C -0.389515 4 C -0.567923 5 C -0.567929 6 H 0.522792 7 H 0.522788 8 O 0.420327 9 O 0.420324 10 C -0.989689 11 C -0.989688 12 C -0.521000 13 C -0.451690 14 C -0.451694 15 C -0.520992 16 H 0.428222 17 H 0.630812 18 H 0.504796 19 H 0.499577 20 H 0.499578 21 H 0.504795 22 H 0.630811 23 H 0.428221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.389512 2 O -0.173412 3 C -0.389515 4 C -0.045134 5 C -0.045137 8 O 0.420327 9 O 0.420324 10 C 0.069345 11 C 0.069344 12 C -0.016204 13 C 0.047888 14 C 0.047884 15 C -0.016197 Electronic spatial extent (au): = 1919.9546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9140 Y= 0.0000 Z= -1.5519 Tot= 6.1142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1736 YY= -82.0846 ZZ= -69.1605 XY= -0.0001 XZ= -0.6979 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7007 YY= -4.6117 ZZ= 8.3124 XY= -0.0001 XZ= -0.6979 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7856 YYY= 0.0000 ZZZ= 1.7530 XYY= -27.6206 XXY= 0.0000 XXZ= -9.5783 XZZ= 7.9224 YZZ= 0.0000 YYZ= -1.0048 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7521 YYYY= -846.9497 ZZZZ= -371.7608 XXXY= -0.0002 XXXZ= -3.5561 YYYX= -0.0004 YYYZ= 0.0002 ZZZX= 14.3643 ZZZY= 0.0001 XXYY= -393.4804 XXZZ= -282.8039 YYZZ= -183.2142 XXYZ= 0.0002 YYXZ= 1.2254 ZZXY= -0.0001 N-N= 8.133599300013D+02 E-N=-3.054090823438D+03 KE= 6.071003225051D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 182.091 0.001 232.711 -16.758 -0.001 170.744 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 -0.000005164 -0.000036386 0.000023022 2 8 0.000023308 0.000000282 0.000014579 3 6 -0.000004824 0.000036895 0.000023983 4 6 0.000015910 -0.000012430 -0.000007296 5 6 0.000016353 0.000012049 -0.000007938 6 1 0.000001446 -0.000002204 0.000005533 7 1 0.000001719 0.000002048 0.000004935 8 8 -0.000009214 -0.000032056 0.000000601 9 8 -0.000009288 0.000031823 0.000000644 10 6 -0.000009712 -0.000009301 -0.000012427 11 6 -0.000009890 0.000009601 -0.000012936 12 6 -0.000012402 -0.000002672 0.000016474 13 6 -0.000002030 -0.000008887 -0.000016410 14 6 -0.000002446 0.000008743 -0.000015811 15 6 -0.000012134 0.000002657 0.000015622 16 1 0.000008161 -0.000008301 -0.000002218 17 1 0.000008009 0.000000076 -0.000013378 18 1 0.000000204 -0.000000998 -0.000002907 19 1 -0.000007197 -0.000001299 0.000001835 20 1 -0.000007055 0.000001180 0.000001902 21 1 0.000000151 0.000001094 -0.000002714 22 1 0.000007878 -0.000000281 -0.000013481 23 1 0.000008220 0.000008367 -0.000001612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036895 RMS 0.000012580 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034178 RMS 0.000004720 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 --- -0.02137 0.00092 0.00214 0.00515 0.00590 Eigenvalues --- 0.00949 0.01010 0.01311 0.01412 0.01474 Eigenvalues --- 0.01506 0.01718 0.01783 0.02041 0.02485 Eigenvalues --- 0.02541 0.02738 0.03208 0.03457 0.03837 Eigenvalues --- 0.03871 0.04082 0.04086 0.04335 0.04575 Eigenvalues --- 0.04740 0.05628 0.05766 0.06174 0.06992 Eigenvalues --- 0.07068 0.08937 0.10739 0.11595 0.11921 Eigenvalues --- 0.12829 0.13180 0.14772 0.17183 0.21507 Eigenvalues --- 0.21663 0.23678 0.24208 0.25667 0.26974 Eigenvalues --- 0.29032 0.30253 0.30323 0.32817 0.33084 Eigenvalues --- 0.33521 0.33747 0.35319 0.35779 0.35903 Eigenvalues --- 0.35940 0.36070 0.36164 0.40438 0.41817 Eigenvalues --- 0.43686 0.90857 0.91758 Eigenvectors required to have negative eigenvalues: R11 R9 D87 D96 D18 1 0.52956 0.52954 0.14366 -0.14366 -0.13916 D20 D74 D62 D88 D99 1 0.13915 -0.13630 0.13630 0.13132 -0.13132 RFO step: Lambda0=1.212497645D-08 Lambda=-1.59565164D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006012 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64566 0.00001 0.00000 0.00004 0.00004 2.64570 R2 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R3 2.27098 -0.00003 0.00000 -0.00004 -0.00004 2.27094 R4 2.64566 0.00001 0.00000 0.00004 0.00004 2.64570 R5 2.79583 0.00000 0.00000 0.00002 0.00002 2.79585 R6 2.27098 -0.00003 0.00000 -0.00004 -0.00004 2.27094 R7 2.63419 -0.00001 0.00000 0.00005 0.00005 2.63424 R8 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R9 4.28702 0.00000 0.00000 -0.00048 -0.00048 4.28654 R10 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R11 4.28697 0.00000 0.00000 -0.00043 -0.00043 4.28654 R12 4.43675 0.00000 0.00000 -0.00019 -0.00019 4.43656 R13 4.43675 0.00000 0.00000 -0.00019 -0.00019 4.43656 R14 2.94469 -0.00001 0.00000 -0.00007 -0.00007 2.94462 R15 2.86305 0.00000 0.00000 0.00003 0.00003 2.86308 R16 2.06949 -0.00001 0.00000 -0.00002 -0.00002 2.06947 R17 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07495 R18 2.86305 0.00000 0.00000 0.00003 0.00003 2.86308 R19 2.07498 -0.00001 0.00000 -0.00002 -0.00002 2.07495 R20 2.06949 -0.00001 0.00000 -0.00002 -0.00002 2.06947 R21 2.62905 -0.00001 0.00000 0.00003 0.00003 2.62908 R22 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R23 2.65146 0.00001 0.00000 -0.00004 -0.00004 2.65142 R24 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R25 2.62904 -0.00001 0.00000 0.00003 0.00003 2.62908 R26 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R27 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 A1 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A2 2.12561 0.00000 0.00000 -0.00002 -0.00002 2.12560 A3 2.28242 0.00000 0.00000 0.00000 0.00000 2.28241 A4 1.90738 -0.00001 0.00000 -0.00001 -0.00001 1.90737 A5 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A6 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A7 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A8 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A9 2.09477 0.00000 0.00000 -0.00004 -0.00004 2.09473 A10 1.70813 0.00000 0.00000 0.00008 0.00008 1.70821 A11 2.21088 0.00000 0.00000 -0.00002 -0.00002 2.21086 A12 1.86996 0.00000 0.00000 0.00002 0.00002 1.86998 A13 1.56651 0.00000 0.00000 0.00001 0.00001 1.56653 A14 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A15 2.09476 0.00000 0.00000 -0.00003 -0.00003 2.09473 A16 1.70813 0.00000 0.00000 0.00008 0.00008 1.70821 A17 2.21087 0.00000 0.00000 -0.00001 -0.00001 2.21086 A18 1.86997 0.00000 0.00000 0.00001 0.00001 1.86998 A19 1.56652 0.00000 0.00000 0.00000 0.00000 1.56653 A20 1.80167 0.00000 0.00000 -0.00001 -0.00001 1.80167 A21 1.80169 0.00000 0.00000 -0.00002 -0.00002 1.80167 A22 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A23 1.94089 0.00000 0.00000 -0.00007 -0.00007 1.94082 A24 1.90765 0.00000 0.00000 0.00006 0.00006 1.90771 A25 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A26 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A27 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A28 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A29 1.90765 0.00000 0.00000 0.00006 0.00006 1.90771 A30 1.94089 0.00000 0.00000 -0.00006 -0.00006 1.94082 A31 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A32 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A33 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A34 1.64597 0.00000 0.00000 0.00006 0.00006 1.64603 A35 1.72764 0.00000 0.00000 -0.00002 -0.00002 1.72762 A36 1.72159 0.00000 0.00000 0.00003 0.00003 1.72161 A37 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08744 A38 2.03548 0.00000 0.00000 -0.00001 -0.00001 2.03547 A39 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07636 A40 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 A41 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A42 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A43 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 A44 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A45 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A46 1.64596 0.00000 0.00000 0.00007 0.00007 1.64603 A47 1.72763 0.00000 0.00000 -0.00001 -0.00001 1.72762 A48 1.72158 0.00000 0.00000 0.00003 0.00003 1.72161 A49 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08744 A50 2.03548 0.00000 0.00000 -0.00001 -0.00001 2.03547 A51 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07636 A52 1.75913 0.00000 0.00000 -0.00001 -0.00001 1.75912 A53 1.75913 0.00000 0.00000 -0.00001 -0.00001 1.75912 D1 -0.15994 0.00001 0.00000 0.00016 0.00016 -0.15978 D2 2.98940 0.00000 0.00000 0.00008 0.00008 2.98948 D3 0.09678 0.00000 0.00000 -0.00010 -0.00010 0.09669 D4 2.79995 0.00000 0.00000 -0.00018 -0.00018 2.79976 D5 -1.83750 0.00000 0.00000 -0.00014 -0.00014 -1.83764 D6 -3.05351 0.00000 0.00000 -0.00001 -0.00001 -3.05352 D7 -0.35035 0.00000 0.00000 -0.00009 -0.00009 -0.35044 D8 1.29540 0.00000 0.00000 -0.00005 -0.00005 1.29534 D9 0.15994 -0.00001 0.00000 -0.00016 -0.00016 0.15978 D10 -2.98940 0.00000 0.00000 -0.00008 -0.00008 -2.98948 D11 -0.09678 0.00000 0.00000 0.00010 0.00010 -0.09669 D12 -2.79997 0.00000 0.00000 0.00021 0.00021 -2.79976 D13 1.83749 0.00000 0.00000 0.00015 0.00015 1.83764 D14 3.05351 0.00000 0.00000 0.00001 0.00001 3.05352 D15 0.35032 0.00000 0.00000 0.00012 0.00012 0.35044 D16 -1.29541 0.00000 0.00000 0.00006 0.00006 -1.29535 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.66553 0.00000 0.00000 0.00010 0.00010 -2.66543 D19 1.82084 0.00000 0.00000 0.00009 0.00009 1.82093 D20 2.66556 0.00000 0.00000 -0.00013 -0.00013 2.66543 D21 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D22 -1.79679 0.00000 0.00000 -0.00004 -0.00004 -1.79682 D23 -1.82083 0.00000 0.00000 -0.00010 -0.00010 -1.82093 D24 1.79682 0.00000 0.00000 0.00000 0.00000 1.79682 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 -2.36976 0.00000 0.00000 -0.00017 -0.00017 -2.36993 D27 1.30096 0.00000 0.00000 -0.00003 -0.00003 1.30092 D28 -0.64269 0.00000 0.00000 -0.00007 -0.00007 -0.64276 D29 -3.06625 0.00000 0.00000 -0.00001 -0.00001 -3.06626 D30 -0.95626 0.00000 0.00000 -0.00001 -0.00001 -0.95627 D31 1.16137 0.00000 0.00000 -0.00002 -0.00002 1.16135 D32 -1.12692 0.00000 0.00000 0.00003 0.00003 -1.12690 D33 0.98307 0.00000 0.00000 0.00003 0.00003 0.98309 D34 3.10069 0.00000 0.00000 0.00002 0.00002 3.10071 D35 1.11735 0.00000 0.00000 0.00002 0.00002 1.11737 D36 -3.05585 0.00000 0.00000 0.00002 0.00002 -3.05583 D37 -0.93822 0.00000 0.00000 0.00001 0.00001 -0.93821 D38 2.36978 0.00000 0.00000 0.00014 0.00014 2.36992 D39 -1.30097 0.00000 0.00000 0.00004 0.00004 -1.30092 D40 0.64270 0.00000 0.00000 0.00006 0.00006 0.64276 D41 3.06624 0.00000 0.00000 0.00002 0.00002 3.06626 D42 0.95625 0.00000 0.00000 0.00002 0.00002 0.95627 D43 -1.16137 0.00000 0.00000 0.00003 0.00003 -1.16135 D44 1.12691 0.00000 0.00000 -0.00001 -0.00001 1.12690 D45 -0.98308 0.00000 0.00000 -0.00001 -0.00001 -0.98309 D46 -3.10071 0.00000 0.00000 -0.00001 -0.00001 -3.10071 D47 -1.11736 0.00000 0.00000 -0.00001 -0.00001 -1.11737 D48 3.05584 0.00000 0.00000 -0.00001 -0.00001 3.05583 D49 0.93821 0.00000 0.00000 0.00000 0.00000 0.93821 D50 -0.32062 0.00000 0.00000 -0.00006 -0.00006 -0.32069 D51 0.32061 0.00000 0.00000 0.00008 0.00008 0.32069 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 2.07474 0.00000 0.00000 0.00005 0.00005 2.07478 D54 -2.17849 0.00000 0.00000 0.00008 0.00008 -2.17841 D55 2.17850 0.00000 0.00000 -0.00009 -0.00009 2.17841 D56 -2.02995 0.00000 0.00000 -0.00004 -0.00004 -2.02999 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07473 0.00000 0.00000 -0.00005 -0.00005 -2.07479 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.02996 0.00000 0.00000 0.00003 0.00003 2.02999 D61 1.21091 0.00000 0.00000 -0.00004 -0.00004 1.21087 D62 -0.58471 0.00000 0.00000 -0.00006 -0.00006 -0.58477 D63 2.98946 0.00000 0.00000 0.00003 0.00003 2.98948 D64 -0.97393 0.00000 0.00000 0.00007 0.00007 -0.97386 D65 -2.76955 0.00001 0.00000 0.00004 0.00004 -2.76950 D66 0.80462 0.00000 0.00000 0.00014 0.00014 0.80475 D67 -2.97426 0.00000 0.00000 0.00004 0.00004 -2.97422 D68 1.51331 0.00000 0.00000 0.00001 0.00001 1.51332 D69 -1.19571 0.00000 0.00000 0.00011 0.00011 -1.19561 D70 -1.57487 0.00000 0.00000 -0.00007 -0.00007 -1.57494 D71 0.62540 0.00000 0.00000 -0.00015 -0.00015 0.62525 D72 2.64004 0.00000 0.00000 -0.00013 -0.00013 2.63991 D73 -1.21092 0.00000 0.00000 0.00005 0.00005 -1.21087 D74 0.58471 0.00000 0.00000 0.00007 0.00007 0.58477 D75 -2.98948 0.00000 0.00000 -0.00001 -0.00001 -2.98948 D76 2.97425 0.00000 0.00000 -0.00003 -0.00003 2.97422 D77 -1.51331 0.00000 0.00000 -0.00002 -0.00002 -1.51332 D78 1.19569 0.00000 0.00000 -0.00009 -0.00009 1.19561 D79 0.97392 0.00000 0.00000 -0.00005 -0.00005 0.97386 D80 2.76955 -0.00001 0.00000 -0.00004 -0.00004 2.76950 D81 -0.80464 0.00000 0.00000 -0.00012 -0.00012 -0.80475 D82 1.57489 0.00000 0.00000 0.00005 0.00005 1.57494 D83 -0.62537 0.00000 0.00000 0.00012 0.00012 -0.62525 D84 -2.64002 0.00000 0.00000 0.00011 0.00011 -2.63991 D85 1.13133 0.00000 0.00000 0.00000 0.00000 1.13133 D86 -1.75662 0.00000 0.00000 -0.00002 -0.00002 -1.75664 D87 -0.61770 0.00000 0.00000 -0.00006 -0.00006 -0.61776 D88 2.77753 0.00000 0.00000 -0.00008 -0.00008 2.77746 D89 2.96657 0.00000 0.00000 0.00002 0.00002 2.96659 D90 0.07862 0.00000 0.00000 0.00000 0.00000 0.07862 D91 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D92 -2.88877 0.00000 0.00000 -0.00001 -0.00001 -2.88878 D93 2.88878 0.00000 0.00000 0.00000 0.00000 2.88878 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D96 0.61769 0.00000 0.00000 0.00007 0.00007 0.61776 D97 -2.96656 0.00000 0.00000 -0.00002 -0.00002 -2.96658 D98 1.75663 0.00000 0.00000 0.00001 0.00001 1.75664 D99 -2.77754 0.00000 0.00000 0.00008 0.00008 -2.77746 D100 -0.07860 0.00000 0.00000 -0.00002 -0.00002 -0.07862 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000247 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-1.915767D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4795 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2018 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4795 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2018 -DE/DX = 0.0 ! ! R7 R(4,5) 1.394 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0817 -DE/DX = 0.0 ! ! R9 R(4,15) 2.2686 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0817 -DE/DX = 0.0 ! ! R11 R(5,12) 2.2686 -DE/DX = 0.0 ! ! R12 R(6,23) 2.3478 -DE/DX = 0.0 ! ! R13 R(7,16) 2.3478 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5583 -DE/DX = 0.0 ! ! R15 R(10,15) 1.5151 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0951 -DE/DX = 0.0 ! ! R17 R(10,22) 1.098 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5151 -DE/DX = 0.0 ! ! R19 R(11,17) 1.098 -DE/DX = 0.0 ! ! R20 R(11,23) 1.0951 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3912 -DE/DX = 0.0 ! ! R22 R(12,18) 1.0875 -DE/DX = 0.0 ! ! R23 R(13,14) 1.4031 -DE/DX = 0.0 ! ! R24 R(13,19) 1.0867 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3912 -DE/DX = 0.0 ! ! R26 R(14,20) 1.0867 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.4368 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.7886 -DE/DX = 0.0 ! ! A3 A(5,1,9) 130.7728 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.2846 -DE/DX = 0.0 ! ! A5 A(2,3,4) 107.4368 -DE/DX = 0.0 ! ! A6 A(2,3,8) 121.7885 -DE/DX = 0.0 ! ! A7 A(4,3,8) 130.7729 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.4971 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.0212 -DE/DX = 0.0 ! ! A10 A(3,4,15) 97.8684 -DE/DX = 0.0 ! ! A11 A(5,4,7) 126.6739 -DE/DX = 0.0 ! ! A12 A(5,4,15) 107.1407 -DE/DX = 0.0 ! ! A13 A(7,4,15) 89.7545 -DE/DX = 0.0 ! ! A14 A(1,5,4) 107.497 -DE/DX = 0.0 ! ! A15 A(1,5,6) 120.021 -DE/DX = 0.0 ! ! A16 A(1,5,12) 97.8687 -DE/DX = 0.0 ! ! A17 A(4,5,6) 126.6735 -DE/DX = 0.0 ! ! A18 A(4,5,12) 107.1413 -DE/DX = 0.0 ! ! A19 A(6,5,12) 89.7551 -DE/DX = 0.0 ! ! A20 A(5,6,23) 103.2282 -DE/DX = 0.0 ! ! A21 A(4,7,16) 103.2292 -DE/DX = 0.0 ! ! A22 A(11,10,15) 112.773 -DE/DX = 0.0 ! ! A23 A(11,10,16) 111.2048 -DE/DX = 0.0 ! ! A24 A(11,10,22) 109.3004 -DE/DX = 0.0 ! ! A25 A(15,10,16) 110.5371 -DE/DX = 0.0 ! ! A26 A(15,10,22) 106.9941 -DE/DX = 0.0 ! ! A27 A(16,10,22) 105.6891 -DE/DX = 0.0 ! ! A28 A(10,11,12) 112.7729 -DE/DX = 0.0 ! ! A29 A(10,11,17) 109.3003 -DE/DX = 0.0 ! ! A30 A(10,11,23) 111.2047 -DE/DX = 0.0 ! ! A31 A(12,11,17) 106.9943 -DE/DX = 0.0 ! ! A32 A(12,11,23) 110.5372 -DE/DX = 0.0 ! ! A33 A(17,11,23) 105.6891 -DE/DX = 0.0 ! ! A34 A(5,12,11) 94.3071 -DE/DX = 0.0 ! ! A35 A(5,12,13) 98.9862 -DE/DX = 0.0 ! ! A36 A(5,12,18) 98.6396 -DE/DX = 0.0 ! ! A37 A(11,12,13) 119.6024 -DE/DX = 0.0 ! ! A38 A(11,12,18) 116.6243 -DE/DX = 0.0 ! ! A39 A(13,12,18) 118.9671 -DE/DX = 0.0 ! ! A40 A(12,13,14) 118.5093 -DE/DX = 0.0 ! ! A41 A(12,13,19) 120.0938 -DE/DX = 0.0 ! ! A42 A(14,13,19) 119.7778 -DE/DX = 0.0 ! ! A43 A(13,14,15) 118.5093 -DE/DX = 0.0 ! ! A44 A(13,14,20) 119.7779 -DE/DX = 0.0 ! ! A45 A(15,14,20) 120.0938 -DE/DX = 0.0 ! ! A46 A(4,15,10) 94.3067 -DE/DX = 0.0 ! ! A47 A(4,15,14) 98.9858 -DE/DX = 0.0 ! ! A48 A(4,15,21) 98.6395 -DE/DX = 0.0 ! ! A49 A(10,15,14) 119.6026 -DE/DX = 0.0 ! ! A50 A(10,15,21) 116.6244 -DE/DX = 0.0 ! ! A51 A(14,15,21) 118.9673 -DE/DX = 0.0 ! ! A52 A(7,16,10) 100.7905 -DE/DX = 0.0 ! ! A53 A(6,23,11) 100.7905 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -9.164 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 171.2801 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 5.5453 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 160.425 -DE/DX = 0.0 ! ! D5 D(2,1,5,12) -105.2808 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -174.9531 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) -20.0734 -DE/DX = 0.0 ! ! D8 D(9,1,5,12) 74.2208 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 9.164 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -171.2801 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -5.5452 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) -160.4264 -DE/DX = 0.0 ! ! D13 D(2,3,4,15) 105.2802 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 174.9532 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 20.072 -DE/DX = 0.0 ! ! D16 D(8,3,4,15) -74.2214 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.0001 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) -152.7237 -DE/DX = 0.0 ! ! D19 D(3,4,5,12) 104.3265 -DE/DX = 0.0 ! ! D20 D(7,4,5,1) 152.7251 -DE/DX = 0.0 ! ! D21 D(7,4,5,6) 0.0015 -DE/DX = 0.0 ! ! D22 D(7,4,5,12) -102.9484 -DE/DX = 0.0 ! ! D23 D(15,4,5,1) -104.3261 -DE/DX = 0.0 ! ! D24 D(15,4,5,6) 102.9503 -DE/DX = 0.0 ! ! D25 D(15,4,5,12) 0.0004 -DE/DX = 0.0 ! ! D26 D(3,4,7,16) -135.7772 -DE/DX = 0.0 ! ! D27 D(5,4,7,16) 74.5394 -DE/DX = 0.0 ! ! D28 D(15,4,7,16) -36.8235 -DE/DX = 0.0 ! ! D29 D(3,4,15,10) -175.6832 -DE/DX = 0.0 ! ! D30 D(3,4,15,14) -54.7897 -DE/DX = 0.0 ! ! D31 D(3,4,15,21) 66.5413 -DE/DX = 0.0 ! ! D32 D(5,4,15,10) -64.5678 -DE/DX = 0.0 ! ! D33 D(5,4,15,14) 56.3256 -DE/DX = 0.0 ! ! D34 D(5,4,15,21) 177.6567 -DE/DX = 0.0 ! ! D35 D(7,4,15,10) 64.0194 -DE/DX = 0.0 ! ! D36 D(7,4,15,14) -175.0871 -DE/DX = 0.0 ! ! D37 D(7,4,15,21) -53.7561 -DE/DX = 0.0 ! ! D38 D(1,5,6,23) 135.7785 -DE/DX = 0.0 ! ! D39 D(4,5,6,23) -74.5398 -DE/DX = 0.0 ! ! D40 D(12,5,6,23) 36.8241 -DE/DX = 0.0 ! ! D41 D(1,5,12,11) 175.6826 -DE/DX = 0.0 ! ! D42 D(1,5,12,13) 54.7891 -DE/DX = 0.0 ! ! D43 D(1,5,12,18) -66.5418 -DE/DX = 0.0 ! ! D44 D(4,5,12,11) 64.5671 -DE/DX = 0.0 ! ! D45 D(4,5,12,13) -56.3264 -DE/DX = 0.0 ! ! D46 D(4,5,12,18) -177.6573 -DE/DX = 0.0 ! ! D47 D(6,5,12,11) -64.02 -DE/DX = 0.0 ! ! D48 D(6,5,12,13) 175.0865 -DE/DX = 0.0 ! ! D49 D(6,5,12,18) 53.7555 -DE/DX = 0.0 ! ! D50 D(5,6,23,11) -18.3704 -DE/DX = 0.0 ! ! D51 D(4,7,16,10) 18.3693 -DE/DX = 0.0 ! ! D52 D(15,10,11,12) 0.0001 -DE/DX = 0.0 ! ! D53 D(15,10,11,17) 118.8737 -DE/DX = 0.0 ! ! D54 D(15,10,11,23) -124.8184 -DE/DX = 0.0 ! ! D55 D(16,10,11,12) 124.8186 -DE/DX = 0.0 ! ! D56 D(16,10,11,17) -116.3078 -DE/DX = 0.0 ! ! D57 D(16,10,11,23) 0.0001 -DE/DX = 0.0 ! ! D58 D(22,10,11,12) -118.8734 -DE/DX = 0.0 ! ! D59 D(22,10,11,17) 0.0002 -DE/DX = 0.0 ! ! D60 D(22,10,11,23) 116.3081 -DE/DX = 0.0 ! ! D61 D(11,10,15,4) 69.3799 -DE/DX = 0.0 ! ! D62 D(11,10,15,14) -33.5013 -DE/DX = 0.0 ! ! D63 D(11,10,15,21) 171.2833 -DE/DX = 0.0 ! ! D64 D(16,10,15,4) -55.8021 -DE/DX = 0.0 ! ! D65 D(16,10,15,14) -158.6834 -DE/DX = 0.0 ! ! D66 D(16,10,15,21) 46.1013 -DE/DX = 0.0 ! ! D67 D(22,10,15,4) -170.4126 -DE/DX = 0.0 ! ! D68 D(22,10,15,14) 86.7061 -DE/DX = 0.0 ! ! D69 D(22,10,15,21) -68.5092 -DE/DX = 0.0 ! ! D70 D(11,10,16,7) -90.2332 -DE/DX = 0.0 ! ! D71 D(15,10,16,7) 35.8326 -DE/DX = 0.0 ! ! D72 D(22,10,16,7) 151.2629 -DE/DX = 0.0 ! ! D73 D(10,11,12,5) -69.3806 -DE/DX = 0.0 ! ! D74 D(10,11,12,13) 33.5014 -DE/DX = 0.0 ! ! D75 D(10,11,12,18) -171.2844 -DE/DX = 0.0 ! ! D76 D(17,11,12,5) 170.4119 -DE/DX = 0.0 ! ! D77 D(17,11,12,13) -86.706 -DE/DX = 0.0 ! ! D78 D(17,11,12,18) 68.5082 -DE/DX = 0.0 ! ! D79 D(23,11,12,5) 55.8013 -DE/DX = 0.0 ! ! D80 D(23,11,12,13) 158.6833 -DE/DX = 0.0 ! ! D81 D(23,11,12,18) -46.1024 -DE/DX = 0.0 ! ! D82 D(10,11,23,6) 90.2345 -DE/DX = 0.0 ! ! D83 D(12,11,23,6) -35.8312 -DE/DX = 0.0 ! ! D84 D(17,11,23,6) -151.2618 -DE/DX = 0.0 ! ! D85 D(5,12,13,14) 64.8205 -DE/DX = 0.0 ! ! D86 D(5,12,13,19) -100.6468 -DE/DX = 0.0 ! ! D87 D(11,12,13,14) -35.3917 -DE/DX = 0.0 ! ! D88 D(11,12,13,19) 159.141 -DE/DX = 0.0 ! ! D89 D(18,12,13,14) 169.9719 -DE/DX = 0.0 ! ! D90 D(18,12,13,19) 4.5046 -DE/DX = 0.0 ! ! D91 D(12,13,14,15) 0.0005 -DE/DX = 0.0 ! ! D92 D(12,13,14,20) -165.5144 -DE/DX = 0.0 ! ! D93 D(19,13,14,15) 165.5149 -DE/DX = 0.0 ! ! D94 D(19,13,14,20) 0.0 -DE/DX = 0.0 ! ! D95 D(13,14,15,4) -64.8205 -DE/DX = 0.0 ! ! D96 D(13,14,15,10) 35.391 -DE/DX = 0.0 ! ! D97 D(13,14,15,21) -169.9716 -DE/DX = 0.0 ! ! D98 D(20,14,15,4) 100.6474 -DE/DX = 0.0 ! ! D99 D(20,14,15,10) -159.1412 -DE/DX = 0.0 ! ! D100 D(20,14,15,21) -4.5037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508597 -1.141794 -0.206655 2 8 0 2.069518 0.000002 0.377922 3 6 0 1.508596 1.141798 -0.206661 4 6 0 0.381930 0.696977 -1.056161 5 6 0 0.381928 -0.696975 -1.056158 6 1 0 0.005603 -1.343004 -1.837837 7 1 0 0.005589 1.343010 -1.837828 8 8 0 1.936820 2.242380 0.015947 9 8 0 1.936819 -2.242376 0.015956 10 6 0 -2.397406 0.779136 -0.580059 11 6 0 -2.397400 -0.779129 -0.580076 12 6 0 -1.310897 -1.365584 0.297985 13 6 0 -0.934055 -0.701557 1.460991 14 6 0 -0.934055 0.701537 1.461002 15 6 0 -1.310907 1.365582 0.298012 16 1 0 -2.323962 1.175258 -1.598388 17 1 0 -3.357016 -1.142057 -0.188807 18 1 0 -1.158106 -2.440263 0.232042 19 1 0 -0.428127 -1.241243 2.256995 20 1 0 -0.428128 1.241212 2.257014 21 1 0 -1.158113 2.440261 0.232079 22 1 0 -3.357023 1.142050 -0.188779 23 1 0 -2.323951 -1.175227 -1.598415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400022 0.000000 3 C 2.283592 1.400025 0.000000 4 C 2.317783 2.321707 1.479491 0.000000 5 C 1.479494 2.321707 2.317782 1.393952 0.000000 6 H 2.227158 3.312552 3.330760 2.216791 1.081664 7 H 3.330767 3.312555 2.227156 1.081663 2.216794 8 O 3.418415 2.275279 1.201753 2.440362 3.493838 9 O 1.201753 2.275277 3.418416 3.493839 2.440364 10 C 4.368783 4.634457 3.940533 2.821016 3.182809 11 C 3.940531 4.634454 4.368776 3.182801 2.821005 12 C 2.873028 3.646700 3.806727 2.992245 2.268567 13 C 2.990217 3.269048 3.485049 3.166033 2.840400 14 C 3.485039 3.269046 2.990230 2.840413 3.166029 15 C 3.806734 3.646706 2.873042 2.268593 2.992258 16 H 4.689793 4.958800 4.077564 2.800824 3.334833 17 H 4.865646 5.574294 5.374988 4.256062 3.863948 18 H 2.998296 4.048917 4.487195 3.724708 2.658988 19 H 3.135341 3.363010 3.936925 3.922995 3.453896 20 H 3.936913 3.363008 3.135359 3.453913 3.922992 21 H 4.487198 4.048918 2.998305 2.659010 3.724719 22 H 5.374990 5.574296 4.865652 3.863963 4.256068 23 H 4.077565 4.958794 4.689776 3.334813 2.800812 6 7 8 9 10 6 H 0.000000 7 H 2.686014 0.000000 8 O 4.474494 2.824004 0.000000 9 O 2.824007 4.474501 4.484756 0.000000 10 C 3.443826 2.770257 4.613222 5.316980 0.000000 11 C 2.770260 3.443802 5.316975 4.613220 1.558265 12 C 2.509067 3.692061 4.862573 3.375791 2.559548 13 C 3.489510 3.993168 4.358537 3.564291 2.915430 14 C 3.993175 3.489513 3.564310 4.358520 2.512638 15 C 3.692084 2.509080 3.375806 4.862576 1.515060 16 H 3.438874 2.347825 4.679646 5.695664 1.095126 17 H 3.750585 4.494657 6.286576 5.410852 2.182868 18 H 2.615835 4.466733 5.617153 3.108764 3.543995 19 H 4.118996 4.861486 4.769790 3.408444 4.001108 20 H 4.861492 4.119005 3.408474 4.769769 3.484330 21 H 4.466753 2.615851 3.108775 5.617153 2.225927 22 H 4.494679 3.750588 5.410861 6.286574 1.098031 23 H 2.347827 3.438836 5.695645 4.679654 2.204990 11 12 13 14 15 11 C 0.000000 12 C 1.515061 0.000000 13 C 2.512638 1.391231 0.000000 14 C 2.915433 2.401584 1.403094 0.000000 15 C 2.559549 2.731166 2.401583 1.391229 0.000000 16 H 2.204990 3.328424 3.848906 3.393541 2.158434 17 H 1.098031 2.115073 2.964222 3.462867 3.272890 18 H 2.225927 1.087487 2.140937 3.381043 3.809482 19 H 3.484330 2.152316 1.086668 2.159621 3.378232 20 H 4.001111 3.378233 2.159622 1.086668 2.152314 21 H 3.543995 3.809481 3.381042 2.140938 1.087487 22 H 2.182869 3.272888 3.462860 2.964220 2.115070 23 H 1.095127 2.158436 3.393544 3.848907 3.328424 16 17 18 19 20 16 H 0.000000 17 H 2.902424 0.000000 18 H 4.216834 2.587983 0.000000 19 H 4.929264 3.817090 2.463930 0.000000 20 H 4.296820 4.498933 4.264579 2.482455 0.000000 21 H 2.511980 4.224372 4.880524 4.264579 2.463931 22 H 1.747946 2.284107 4.224369 4.498925 3.817088 23 H 2.350485 1.747947 2.511988 4.296824 4.929265 21 22 23 21 H 0.000000 22 H 2.587987 0.000000 23 H 4.216828 2.902427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508597 -1.141794 -0.206655 2 8 0 2.069518 0.000002 0.377922 3 6 0 1.508596 1.141798 -0.206661 4 6 0 0.381930 0.696977 -1.056161 5 6 0 0.381928 -0.696975 -1.056158 6 1 0 0.005603 -1.343004 -1.837837 7 1 0 0.005589 1.343010 -1.837828 8 8 0 1.936819 2.242380 0.015947 9 8 0 1.936819 -2.242376 0.015956 10 6 0 -2.397406 0.779136 -0.580059 11 6 0 -2.397400 -0.779129 -0.580076 12 6 0 -1.310897 -1.365584 0.297985 13 6 0 -0.934055 -0.701557 1.460991 14 6 0 -0.934055 0.701537 1.461002 15 6 0 -1.310907 1.365582 0.298012 16 1 0 -2.323962 1.175258 -1.598388 17 1 0 -3.357016 -1.142058 -0.188807 18 1 0 -1.158106 -2.440263 0.232042 19 1 0 -0.428127 -1.241243 2.256995 20 1 0 -0.428128 1.241212 2.257014 21 1 0 -1.158114 2.440261 0.232079 22 1 0 -3.357023 1.142049 -0.188779 23 1 0 -2.323951 -1.175227 -1.598415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240141 0.8477140 0.6467041 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RB3LYP|6-31G(d)|C10H10O3|IR511|04-D ec-2013|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity||Title Card Required||0,1|C,1.508597,-1.141794,-0.206655|O,2.0695 18,0.000002,0.377922|C,1.508596,1.141798,-0.206661|C,0.38193,0.696977, -1.056161|C,0.381928,-0.696975,-1.056158|H,0.005603,-1.343004,-1.83783 7|H,0.005589,1.34301,-1.837828|O,1.93682,2.24238,0.015947|O,1.936819,- 2.242376,0.015956|C,-2.397406,0.779136,-0.580059|C,-2.3974,-0.779129,- 0.580076|C,-1.310897,-1.365584,0.297985|C,-0.934055,-0.701557,1.460991 |C,-0.934055,0.701537,1.461002|C,-1.310907,1.365582,0.298012|H,-2.3239 62,1.175258,-1.598388|H,-3.357016,-1.142057,-0.188807|H,-1.158106,-2.4 40263,0.232042|H,-0.428127,-1.241243,2.256995|H,-0.428128,1.241212,2.2 57014|H,-1.158113,2.440261,0.232079|H,-3.357023,1.14205,-0.188779|H,-2 .323951,-1.175227,-1.598415||Version=EM64W-G09RevD.01|State=1-A|HF=-61 2.6833968|RMSD=2.653e-009|RMSF=1.258e-005|Dipole=-2.3267457,-0.0000032 ,-0.6105765|Polar=0.,0.,0.,0.,0.,0.|Quadrupole=-2.7513667,-3.428689,6. 1800558,-0.0000549,-0.5189075,0.000037|PG=C01 [X(C10H10O3)]||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 9 minutes 19.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 14:19:26 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS endo\TS endo_B3LYP_freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.508597,-1.141794,-0.206655 O,0,2.069518,0.000002,0.377922 C,0,1.508596,1.141798,-0.206661 C,0,0.38193,0.696977,-1.056161 C,0,0.381928,-0.696975,-1.056158 H,0,0.005603,-1.343004,-1.837837 H,0,0.005589,1.34301,-1.837828 O,0,1.93682,2.24238,0.015947 O,0,1.936819,-2.242376,0.015956 C,0,-2.397406,0.779136,-0.580059 C,0,-2.3974,-0.779129,-0.580076 C,0,-1.310897,-1.365584,0.297985 C,0,-0.934055,-0.701557,1.460991 C,0,-0.934055,0.701537,1.461002 C,0,-1.310907,1.365582,0.298012 H,0,-2.323962,1.175258,-1.598388 H,0,-3.357016,-1.142057,-0.188807 H,0,-1.158106,-2.440263,0.232042 H,0,-0.428127,-1.241243,2.256995 H,0,-0.428128,1.241212,2.257014 H,0,-1.158113,2.440261,0.232079 H,0,-3.357023,1.14205,-0.188779 H,0,-2.323951,-1.175227,-1.598415 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4795 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.2018 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.4795 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.2018 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.394 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0817 calculate D2E/DX2 analytically ! ! R9 R(4,15) 2.2686 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0817 calculate D2E/DX2 analytically ! ! R11 R(5,12) 2.2686 calculate D2E/DX2 analytically ! ! R12 R(6,23) 2.3478 calculate D2E/DX2 analytically ! ! R13 R(7,16) 2.3478 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.5583 calculate D2E/DX2 analytically ! ! R15 R(10,15) 1.5151 calculate D2E/DX2 analytically ! ! R16 R(10,16) 1.0951 calculate D2E/DX2 analytically ! ! R17 R(10,22) 1.098 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.5151 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.098 calculate D2E/DX2 analytically ! ! R20 R(11,23) 1.0951 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3912 calculate D2E/DX2 analytically ! ! R22 R(12,18) 1.0875 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.4031 calculate D2E/DX2 analytically ! ! R24 R(13,19) 1.0867 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.3912 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.0867 calculate D2E/DX2 analytically ! ! R27 R(15,21) 1.0875 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.4368 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 121.7886 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 130.7728 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.2846 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 107.4368 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 121.7885 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 130.7729 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 107.4971 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 120.0212 calculate D2E/DX2 analytically ! ! A10 A(3,4,15) 97.8684 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 126.6739 calculate D2E/DX2 analytically ! ! A12 A(5,4,15) 107.1407 calculate D2E/DX2 analytically ! ! A13 A(7,4,15) 89.7545 calculate D2E/DX2 analytically ! ! A14 A(1,5,4) 107.497 calculate D2E/DX2 analytically ! ! A15 A(1,5,6) 120.021 calculate D2E/DX2 analytically ! ! A16 A(1,5,12) 97.8687 calculate D2E/DX2 analytically ! ! A17 A(4,5,6) 126.6735 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 107.1413 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 89.7551 calculate D2E/DX2 analytically ! ! A20 A(5,6,23) 103.2282 calculate D2E/DX2 analytically ! ! A21 A(4,7,16) 103.2292 calculate D2E/DX2 analytically ! ! A22 A(11,10,15) 112.773 calculate D2E/DX2 analytically ! ! A23 A(11,10,16) 111.2048 calculate D2E/DX2 analytically ! ! A24 A(11,10,22) 109.3004 calculate D2E/DX2 analytically ! ! A25 A(15,10,16) 110.5371 calculate D2E/DX2 analytically ! ! A26 A(15,10,22) 106.9941 calculate D2E/DX2 analytically ! ! A27 A(16,10,22) 105.6891 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 112.7729 calculate D2E/DX2 analytically ! ! A29 A(10,11,17) 109.3003 calculate D2E/DX2 analytically ! ! A30 A(10,11,23) 111.2047 calculate D2E/DX2 analytically ! ! A31 A(12,11,17) 106.9943 calculate D2E/DX2 analytically ! ! A32 A(12,11,23) 110.5372 calculate D2E/DX2 analytically ! ! A33 A(17,11,23) 105.6891 calculate D2E/DX2 analytically ! ! A34 A(5,12,11) 94.3071 calculate D2E/DX2 analytically ! ! A35 A(5,12,13) 98.9862 calculate D2E/DX2 analytically ! ! A36 A(5,12,18) 98.6396 calculate D2E/DX2 analytically ! ! A37 A(11,12,13) 119.6024 calculate D2E/DX2 analytically ! ! A38 A(11,12,18) 116.6243 calculate D2E/DX2 analytically ! ! A39 A(13,12,18) 118.9671 calculate D2E/DX2 analytically ! ! A40 A(12,13,14) 118.5093 calculate D2E/DX2 analytically ! ! A41 A(12,13,19) 120.0938 calculate D2E/DX2 analytically ! ! A42 A(14,13,19) 119.7778 calculate D2E/DX2 analytically ! ! A43 A(13,14,15) 118.5093 calculate D2E/DX2 analytically ! ! A44 A(13,14,20) 119.7779 calculate D2E/DX2 analytically ! ! A45 A(15,14,20) 120.0938 calculate D2E/DX2 analytically ! ! A46 A(4,15,10) 94.3067 calculate D2E/DX2 analytically ! ! A47 A(4,15,14) 98.9858 calculate D2E/DX2 analytically ! ! A48 A(4,15,21) 98.6395 calculate D2E/DX2 analytically ! ! A49 A(10,15,14) 119.6026 calculate D2E/DX2 analytically ! ! A50 A(10,15,21) 116.6244 calculate D2E/DX2 analytically ! ! A51 A(14,15,21) 118.9673 calculate D2E/DX2 analytically ! ! A52 A(7,16,10) 100.7905 calculate D2E/DX2 analytically ! ! A53 A(6,23,11) 100.7905 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -9.164 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,3) 171.2801 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 5.5453 calculate D2E/DX2 analytically ! ! D4 D(2,1,5,6) 160.425 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,12) -105.2808 calculate D2E/DX2 analytically ! ! D6 D(9,1,5,4) -174.9531 calculate D2E/DX2 analytically ! ! D7 D(9,1,5,6) -20.0734 calculate D2E/DX2 analytically ! ! D8 D(9,1,5,12) 74.2208 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 9.164 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -171.2801 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -5.5452 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,7) -160.4264 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,15) 105.2802 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) 174.9532 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,7) 20.072 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,15) -74.2214 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,1) -0.0001 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,6) -152.7237 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,12) 104.3265 calculate D2E/DX2 analytically ! ! D20 D(7,4,5,1) 152.7251 calculate D2E/DX2 analytically ! ! D21 D(7,4,5,6) 0.0015 calculate D2E/DX2 analytically ! ! D22 D(7,4,5,12) -102.9484 calculate D2E/DX2 analytically ! ! D23 D(15,4,5,1) -104.3261 calculate D2E/DX2 analytically ! ! D24 D(15,4,5,6) 102.9503 calculate D2E/DX2 analytically ! ! D25 D(15,4,5,12) 0.0004 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,16) -135.7772 calculate D2E/DX2 analytically ! ! D27 D(5,4,7,16) 74.5394 calculate D2E/DX2 analytically ! ! D28 D(15,4,7,16) -36.8235 calculate D2E/DX2 analytically ! ! D29 D(3,4,15,10) -175.6832 calculate D2E/DX2 analytically ! ! D30 D(3,4,15,14) -54.7897 calculate D2E/DX2 analytically ! ! D31 D(3,4,15,21) 66.5413 calculate D2E/DX2 analytically ! ! D32 D(5,4,15,10) -64.5678 calculate D2E/DX2 analytically ! ! D33 D(5,4,15,14) 56.3256 calculate D2E/DX2 analytically ! ! D34 D(5,4,15,21) 177.6567 calculate D2E/DX2 analytically ! ! D35 D(7,4,15,10) 64.0194 calculate D2E/DX2 analytically ! ! D36 D(7,4,15,14) -175.0871 calculate D2E/DX2 analytically ! ! D37 D(7,4,15,21) -53.7561 calculate D2E/DX2 analytically ! ! D38 D(1,5,6,23) 135.7785 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,23) -74.5398 calculate D2E/DX2 analytically ! ! D40 D(12,5,6,23) 36.8241 calculate D2E/DX2 analytically ! ! D41 D(1,5,12,11) 175.6826 calculate D2E/DX2 analytically ! ! D42 D(1,5,12,13) 54.7891 calculate D2E/DX2 analytically ! ! D43 D(1,5,12,18) -66.5418 calculate D2E/DX2 analytically ! ! D44 D(4,5,12,11) 64.5671 calculate D2E/DX2 analytically ! ! D45 D(4,5,12,13) -56.3264 calculate D2E/DX2 analytically ! ! D46 D(4,5,12,18) -177.6573 calculate D2E/DX2 analytically ! ! D47 D(6,5,12,11) -64.02 calculate D2E/DX2 analytically ! ! D48 D(6,5,12,13) 175.0865 calculate D2E/DX2 analytically ! ! D49 D(6,5,12,18) 53.7555 calculate D2E/DX2 analytically ! ! D50 D(5,6,23,11) -18.3704 calculate D2E/DX2 analytically ! ! D51 D(4,7,16,10) 18.3693 calculate D2E/DX2 analytically ! ! D52 D(15,10,11,12) 0.0001 calculate D2E/DX2 analytically ! ! D53 D(15,10,11,17) 118.8737 calculate D2E/DX2 analytically ! ! D54 D(15,10,11,23) -124.8184 calculate D2E/DX2 analytically ! ! D55 D(16,10,11,12) 124.8186 calculate D2E/DX2 analytically ! ! D56 D(16,10,11,17) -116.3078 calculate D2E/DX2 analytically ! ! D57 D(16,10,11,23) 0.0001 calculate D2E/DX2 analytically ! ! D58 D(22,10,11,12) -118.8734 calculate D2E/DX2 analytically ! ! D59 D(22,10,11,17) 0.0002 calculate D2E/DX2 analytically ! ! D60 D(22,10,11,23) 116.3081 calculate D2E/DX2 analytically ! ! D61 D(11,10,15,4) 69.3799 calculate D2E/DX2 analytically ! ! D62 D(11,10,15,14) -33.5013 calculate D2E/DX2 analytically ! ! D63 D(11,10,15,21) 171.2833 calculate D2E/DX2 analytically ! ! D64 D(16,10,15,4) -55.8021 calculate D2E/DX2 analytically ! ! D65 D(16,10,15,14) -158.6834 calculate D2E/DX2 analytically ! ! D66 D(16,10,15,21) 46.1013 calculate D2E/DX2 analytically ! ! D67 D(22,10,15,4) -170.4126 calculate D2E/DX2 analytically ! ! D68 D(22,10,15,14) 86.7061 calculate D2E/DX2 analytically ! ! D69 D(22,10,15,21) -68.5092 calculate D2E/DX2 analytically ! ! D70 D(11,10,16,7) -90.2332 calculate D2E/DX2 analytically ! ! D71 D(15,10,16,7) 35.8326 calculate D2E/DX2 analytically ! ! D72 D(22,10,16,7) 151.2629 calculate D2E/DX2 analytically ! ! D73 D(10,11,12,5) -69.3806 calculate D2E/DX2 analytically ! ! D74 D(10,11,12,13) 33.5014 calculate D2E/DX2 analytically ! ! D75 D(10,11,12,18) -171.2844 calculate D2E/DX2 analytically ! ! D76 D(17,11,12,5) 170.4119 calculate D2E/DX2 analytically ! ! D77 D(17,11,12,13) -86.706 calculate D2E/DX2 analytically ! ! D78 D(17,11,12,18) 68.5082 calculate D2E/DX2 analytically ! ! D79 D(23,11,12,5) 55.8013 calculate D2E/DX2 analytically ! ! D80 D(23,11,12,13) 158.6833 calculate D2E/DX2 analytically ! ! D81 D(23,11,12,18) -46.1024 calculate D2E/DX2 analytically ! ! D82 D(10,11,23,6) 90.2345 calculate D2E/DX2 analytically ! ! D83 D(12,11,23,6) -35.8312 calculate D2E/DX2 analytically ! ! D84 D(17,11,23,6) -151.2618 calculate D2E/DX2 analytically ! ! D85 D(5,12,13,14) 64.8205 calculate D2E/DX2 analytically ! ! D86 D(5,12,13,19) -100.6468 calculate D2E/DX2 analytically ! ! D87 D(11,12,13,14) -35.3917 calculate D2E/DX2 analytically ! ! D88 D(11,12,13,19) 159.141 calculate D2E/DX2 analytically ! ! D89 D(18,12,13,14) 169.9719 calculate D2E/DX2 analytically ! ! D90 D(18,12,13,19) 4.5046 calculate D2E/DX2 analytically ! ! D91 D(12,13,14,15) 0.0005 calculate D2E/DX2 analytically ! ! D92 D(12,13,14,20) -165.5144 calculate D2E/DX2 analytically ! ! D93 D(19,13,14,15) 165.5149 calculate D2E/DX2 analytically ! ! D94 D(19,13,14,20) 0.0 calculate D2E/DX2 analytically ! ! D95 D(13,14,15,4) -64.8205 calculate D2E/DX2 analytically ! ! D96 D(13,14,15,10) 35.391 calculate D2E/DX2 analytically ! ! D97 D(13,14,15,21) -169.9716 calculate D2E/DX2 analytically ! ! D98 D(20,14,15,4) 100.6474 calculate D2E/DX2 analytically ! ! D99 D(20,14,15,10) -159.1412 calculate D2E/DX2 analytically ! ! D100 D(20,14,15,21) -4.5037 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 1.508597 -1.141794 -0.206655 2 8 0 2.069518 0.000002 0.377922 3 6 0 1.508596 1.141798 -0.206661 4 6 0 0.381930 0.696977 -1.056161 5 6 0 0.381928 -0.696975 -1.056158 6 1 0 0.005603 -1.343004 -1.837837 7 1 0 0.005589 1.343010 -1.837828 8 8 0 1.936820 2.242380 0.015947 9 8 0 1.936819 -2.242376 0.015956 10 6 0 -2.397406 0.779136 -0.580059 11 6 0 -2.397400 -0.779129 -0.580076 12 6 0 -1.310897 -1.365584 0.297985 13 6 0 -0.934055 -0.701557 1.460991 14 6 0 -0.934055 0.701537 1.461002 15 6 0 -1.310907 1.365582 0.298012 16 1 0 -2.323962 1.175258 -1.598388 17 1 0 -3.357016 -1.142057 -0.188807 18 1 0 -1.158106 -2.440263 0.232042 19 1 0 -0.428127 -1.241243 2.256995 20 1 0 -0.428128 1.241212 2.257014 21 1 0 -1.158113 2.440261 0.232079 22 1 0 -3.357023 1.142050 -0.188779 23 1 0 -2.323951 -1.175227 -1.598415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.400022 0.000000 3 C 2.283592 1.400025 0.000000 4 C 2.317783 2.321707 1.479491 0.000000 5 C 1.479494 2.321707 2.317782 1.393952 0.000000 6 H 2.227158 3.312552 3.330760 2.216791 1.081664 7 H 3.330767 3.312555 2.227156 1.081663 2.216794 8 O 3.418415 2.275279 1.201753 2.440362 3.493838 9 O 1.201753 2.275277 3.418416 3.493839 2.440364 10 C 4.368783 4.634457 3.940533 2.821016 3.182809 11 C 3.940531 4.634454 4.368776 3.182801 2.821005 12 C 2.873028 3.646700 3.806727 2.992245 2.268567 13 C 2.990217 3.269048 3.485049 3.166033 2.840400 14 C 3.485039 3.269046 2.990230 2.840413 3.166029 15 C 3.806734 3.646706 2.873042 2.268593 2.992258 16 H 4.689793 4.958800 4.077564 2.800824 3.334833 17 H 4.865646 5.574294 5.374988 4.256062 3.863948 18 H 2.998296 4.048917 4.487195 3.724708 2.658988 19 H 3.135341 3.363010 3.936925 3.922995 3.453896 20 H 3.936913 3.363008 3.135359 3.453913 3.922992 21 H 4.487198 4.048918 2.998305 2.659010 3.724719 22 H 5.374990 5.574296 4.865652 3.863963 4.256068 23 H 4.077565 4.958794 4.689776 3.334813 2.800812 6 7 8 9 10 6 H 0.000000 7 H 2.686014 0.000000 8 O 4.474494 2.824004 0.000000 9 O 2.824007 4.474501 4.484756 0.000000 10 C 3.443826 2.770257 4.613222 5.316980 0.000000 11 C 2.770260 3.443802 5.316975 4.613220 1.558265 12 C 2.509067 3.692061 4.862573 3.375791 2.559548 13 C 3.489510 3.993168 4.358537 3.564291 2.915430 14 C 3.993175 3.489513 3.564310 4.358520 2.512638 15 C 3.692084 2.509080 3.375806 4.862576 1.515060 16 H 3.438874 2.347825 4.679646 5.695664 1.095126 17 H 3.750585 4.494657 6.286576 5.410852 2.182868 18 H 2.615835 4.466733 5.617153 3.108764 3.543995 19 H 4.118996 4.861486 4.769790 3.408444 4.001108 20 H 4.861492 4.119005 3.408474 4.769769 3.484330 21 H 4.466753 2.615851 3.108775 5.617153 2.225927 22 H 4.494679 3.750588 5.410861 6.286574 1.098031 23 H 2.347827 3.438836 5.695645 4.679654 2.204990 11 12 13 14 15 11 C 0.000000 12 C 1.515061 0.000000 13 C 2.512638 1.391231 0.000000 14 C 2.915433 2.401584 1.403094 0.000000 15 C 2.559549 2.731166 2.401583 1.391229 0.000000 16 H 2.204990 3.328424 3.848906 3.393541 2.158434 17 H 1.098031 2.115073 2.964222 3.462867 3.272890 18 H 2.225927 1.087487 2.140937 3.381043 3.809482 19 H 3.484330 2.152316 1.086668 2.159621 3.378232 20 H 4.001111 3.378233 2.159622 1.086668 2.152314 21 H 3.543995 3.809481 3.381042 2.140938 1.087487 22 H 2.182869 3.272888 3.462860 2.964220 2.115070 23 H 1.095127 2.158436 3.393544 3.848907 3.328424 16 17 18 19 20 16 H 0.000000 17 H 2.902424 0.000000 18 H 4.216834 2.587983 0.000000 19 H 4.929264 3.817090 2.463930 0.000000 20 H 4.296820 4.498933 4.264579 2.482455 0.000000 21 H 2.511980 4.224372 4.880524 4.264579 2.463931 22 H 1.747946 2.284107 4.224369 4.498925 3.817088 23 H 2.350485 1.747947 2.511988 4.296824 4.929265 21 22 23 21 H 0.000000 22 H 2.587987 0.000000 23 H 4.216828 2.902427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.508597 -1.141794 -0.206655 2 8 0 2.069518 0.000002 0.377922 3 6 0 1.508596 1.141798 -0.206661 4 6 0 0.381930 0.696977 -1.056161 5 6 0 0.381928 -0.696975 -1.056158 6 1 0 0.005603 -1.343004 -1.837837 7 1 0 0.005589 1.343010 -1.837828 8 8 0 1.936819 2.242380 0.015947 9 8 0 1.936819 -2.242376 0.015956 10 6 0 -2.397406 0.779136 -0.580059 11 6 0 -2.397400 -0.779129 -0.580076 12 6 0 -1.310897 -1.365584 0.297985 13 6 0 -0.934055 -0.701557 1.460991 14 6 0 -0.934055 0.701537 1.461002 15 6 0 -1.310907 1.365582 0.298012 16 1 0 -2.323962 1.175258 -1.598388 17 1 0 -3.357016 -1.142058 -0.188807 18 1 0 -1.158106 -2.440263 0.232042 19 1 0 -0.428127 -1.241243 2.256995 20 1 0 -0.428128 1.241212 2.257014 21 1 0 -1.158114 2.440261 0.232079 22 1 0 -3.357023 1.142049 -0.188779 23 1 0 -2.323951 -1.175227 -1.598415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240141 0.8477140 0.6467041 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3599300013 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ir511\Desktop\Phys-comp\Diels Alder\iii)\TS endo\TS endo_B3LYP_freq.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) = -612.683396788 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.46D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.26D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 53 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 11 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.70D-12 3.36D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.03D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 412 with 72 vectors. Isotropic polarizability for W= 0.000000 110.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20129 -19.14545 -19.14544 -10.32362 -10.32360 Alpha occ. eigenvalues -- -10.23150 -10.23147 -10.22562 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20982 -10.20929 -1.12095 -1.05652 Alpha occ. eigenvalues -- -1.01835 -0.87274 -0.81557 -0.77178 -0.77020 Alpha occ. eigenvalues -- -0.68415 -0.64120 -0.62294 -0.61481 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47057 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43822 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39955 -0.38853 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35778 -0.34490 -0.31580 -0.29678 -0.27217 Alpha occ. eigenvalues -- -0.26657 -0.24228 Alpha virt. eigenvalues -- -0.06775 -0.05261 0.01827 0.05336 0.05760 Alpha virt. eigenvalues -- 0.09715 0.10259 0.10575 0.12020 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17706 Alpha virt. eigenvalues -- 0.19838 0.21244 0.22064 0.22442 0.25425 Alpha virt. eigenvalues -- 0.27490 0.27659 0.30572 0.32445 0.38987 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44300 0.45560 0.46120 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52376 0.54085 0.54211 Alpha virt. eigenvalues -- 0.55884 0.56251 0.57122 0.59321 0.61789 Alpha virt. eigenvalues -- 0.62010 0.63277 0.64372 0.65596 0.67822 Alpha virt. eigenvalues -- 0.70069 0.71689 0.72983 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77518 0.78678 0.81831 0.82095 0.82293 Alpha virt. eigenvalues -- 0.82948 0.83576 0.84459 0.85552 0.86020 Alpha virt. eigenvalues -- 0.86573 0.87610 0.89301 0.90772 0.92058 Alpha virt. eigenvalues -- 0.94367 0.94388 0.97258 0.99760 1.03102 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07564 1.07800 1.08165 Alpha virt. eigenvalues -- 1.14947 1.15944 1.18249 1.19677 1.23766 Alpha virt. eigenvalues -- 1.24275 1.31783 1.35069 1.35627 1.37405 Alpha virt. eigenvalues -- 1.38491 1.40375 1.43686 1.45296 1.48596 Alpha virt. eigenvalues -- 1.50205 1.51620 1.52380 1.61580 1.63363 Alpha virt. eigenvalues -- 1.69145 1.71423 1.72023 1.73004 1.76306 Alpha virt. eigenvalues -- 1.77756 1.77918 1.79643 1.80455 1.82032 Alpha virt. eigenvalues -- 1.82442 1.84874 1.85991 1.86522 1.89839 Alpha virt. eigenvalues -- 1.92883 1.95319 1.96029 1.98628 2.01076 Alpha virt. eigenvalues -- 2.04060 2.05346 2.07175 2.08676 2.08811 Alpha virt. eigenvalues -- 2.13515 2.14458 2.22480 2.22561 2.26000 Alpha virt. eigenvalues -- 2.26698 2.29475 2.29541 2.31459 2.37115 Alpha virt. eigenvalues -- 2.37561 2.38758 2.41448 2.42273 2.46730 Alpha virt. eigenvalues -- 2.52134 2.57990 2.58159 2.62350 2.64349 Alpha virt. eigenvalues -- 2.65797 2.67076 2.67365 2.69213 2.69764 Alpha virt. eigenvalues -- 2.72638 2.81354 2.83419 2.89750 2.92084 Alpha virt. eigenvalues -- 2.99338 3.03257 3.08489 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03890 4.09578 4.10945 4.17761 4.30257 Alpha virt. eigenvalues -- 4.34169 4.40750 4.41729 4.50915 4.54854 Alpha virt. eigenvalues -- 4.55466 4.74079 4.93953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.305775 0.215544 -0.025548 -0.030438 0.325406 -0.026622 2 O 0.215544 8.360676 0.215543 -0.099418 -0.099419 0.002655 3 C -0.025548 0.215543 4.305773 0.325409 -0.030438 0.003712 4 C -0.030438 -0.099418 0.325409 5.397025 0.368534 -0.030384 5 C 0.325406 -0.099419 -0.030438 0.368534 5.397031 0.356128 6 H -0.026622 0.002655 0.003712 -0.030384 0.356128 0.527682 7 H 0.003713 0.002655 -0.026622 0.356128 -0.030384 -0.002602 8 O 0.000059 -0.065067 0.610120 -0.074188 0.003664 -0.000034 9 O 0.610120 -0.065067 0.000059 0.003664 -0.074188 0.000418 10 C 0.000133 -0.000007 0.000741 -0.012738 -0.010357 -0.000388 11 C 0.000741 -0.000007 0.000133 -0.010357 -0.012739 -0.003138 12 C -0.005492 -0.002028 0.000234 -0.018689 0.100614 -0.009879 13 C -0.002568 0.003592 -0.000912 -0.030007 -0.003730 0.000292 14 C -0.000912 0.003592 -0.002568 -0.003728 -0.030006 0.000617 15 C 0.000234 -0.002028 -0.005491 0.100611 -0.018688 0.000942 16 H -0.000019 0.000000 0.000255 -0.005205 0.001199 -0.000242 17 H -0.000028 0.000000 0.000002 0.000187 0.002100 0.000061 18 H -0.000206 0.000070 -0.000021 0.001415 -0.013635 -0.000242 19 H 0.001551 -0.000306 -0.000066 -0.000077 0.000664 -0.000073 20 H -0.000066 -0.000306 0.001551 0.000664 -0.000077 0.000007 21 H -0.000021 0.000070 -0.000206 -0.013634 0.001415 -0.000042 22 H 0.000002 0.000000 -0.000028 0.002100 0.000187 0.000014 23 H 0.000255 0.000000 -0.000019 0.001199 -0.005205 0.004556 7 8 9 10 11 12 1 C 0.003713 0.000059 0.610120 0.000133 0.000741 -0.005492 2 O 0.002655 -0.065067 -0.065067 -0.000007 -0.000007 -0.002028 3 C -0.026622 0.610120 0.000059 0.000741 0.000133 0.000234 4 C 0.356128 -0.074188 0.003664 -0.012738 -0.010357 -0.018689 5 C -0.030384 0.003664 -0.074188 -0.010357 -0.012739 0.100614 6 H -0.002602 -0.000034 0.000418 -0.000388 -0.003138 -0.009879 7 H 0.527683 0.000418 -0.000034 -0.003138 -0.000388 0.000942 8 O 0.000418 7.984640 -0.000027 0.000089 0.000000 0.000023 9 O -0.000034 -0.000027 7.984641 0.000000 0.000089 -0.002597 10 C -0.003138 0.000089 0.000000 5.061522 0.327541 -0.031952 11 C -0.000388 0.000000 0.000089 0.327541 5.061522 0.372818 12 C 0.000942 0.000023 -0.002597 -0.031952 0.372818 4.989183 13 C 0.000617 0.000144 -0.002276 -0.028370 -0.031222 0.546504 14 C 0.000292 -0.002276 0.000144 -0.031222 -0.028370 -0.042801 15 C -0.009878 -0.002597 0.000023 0.372819 -0.031952 -0.021649 16 H 0.004556 0.000004 0.000000 0.364443 -0.029462 0.001400 17 H 0.000014 0.000000 -0.000001 -0.032131 0.375141 -0.035600 18 H -0.000042 0.000000 0.002777 0.004711 -0.045645 0.364728 19 H 0.000007 0.000002 0.000300 -0.000087 0.005056 -0.047013 20 H -0.000073 0.000300 0.000002 0.005056 -0.000087 0.005500 21 H -0.000242 0.002777 0.000000 -0.045645 0.004711 0.000227 22 H 0.000061 -0.000001 0.000000 0.375141 -0.032131 0.001682 23 H -0.000242 0.000000 0.000004 -0.029462 0.364443 -0.033832 13 14 15 16 17 18 1 C -0.002568 -0.000912 0.000234 -0.000019 -0.000028 -0.000206 2 O 0.003592 0.003592 -0.002028 0.000000 0.000000 0.000070 3 C -0.000912 -0.002568 -0.005491 0.000255 0.000002 -0.000021 4 C -0.030007 -0.003728 0.100611 -0.005205 0.000187 0.001415 5 C -0.003730 -0.030006 -0.018688 0.001199 0.002100 -0.013635 6 H 0.000292 0.000617 0.000942 -0.000242 0.000061 -0.000242 7 H 0.000617 0.000292 -0.009878 0.004556 0.000014 -0.000042 8 O 0.000144 -0.002276 -0.002597 0.000004 0.000000 0.000000 9 O -0.002276 0.000144 0.000023 0.000000 -0.000001 0.002777 10 C -0.028370 -0.031222 0.372819 0.364443 -0.032131 0.004711 11 C -0.031222 -0.028370 -0.031952 -0.029462 0.375141 -0.045645 12 C 0.546504 -0.042801 -0.021649 0.001400 -0.035600 0.364728 13 C 4.895974 0.512228 -0.042801 0.000743 -0.005809 -0.038226 14 C 0.512228 4.895970 0.546506 0.003594 0.001668 0.006671 15 C -0.042801 0.546506 4.989179 -0.033832 0.001682 0.000227 16 H 0.000743 0.003594 -0.033832 0.587027 0.004233 -0.000142 17 H -0.005809 0.001668 0.001682 0.004233 0.570721 -0.000718 18 H -0.038226 0.006671 0.000227 -0.000142 -0.000718 0.559472 19 H 0.372195 -0.045389 0.005500 0.000012 -0.000088 -0.006575 20 H -0.045389 0.372195 -0.047014 -0.000151 -0.000002 -0.000121 21 H 0.006671 -0.038226 0.364728 -0.001301 -0.000094 -0.000004 22 H 0.001668 -0.005809 -0.035601 -0.037927 -0.011446 -0.000094 23 H 0.003594 0.000743 0.001400 -0.009547 -0.037927 -0.001301 19 20 21 22 23 1 C 0.001551 -0.000066 -0.000021 0.000002 0.000255 2 O -0.000306 -0.000306 0.000070 0.000000 0.000000 3 C -0.000066 0.001551 -0.000206 -0.000028 -0.000019 4 C -0.000077 0.000664 -0.013634 0.002100 0.001199 5 C 0.000664 -0.000077 0.001415 0.000187 -0.005205 6 H -0.000073 0.000007 -0.000042 0.000014 0.004556 7 H 0.000007 -0.000073 -0.000242 0.000061 -0.000242 8 O 0.000002 0.000300 0.002777 -0.000001 0.000000 9 O 0.000300 0.000002 0.000000 0.000000 0.000004 10 C -0.000087 0.005056 -0.045645 0.375141 -0.029462 11 C 0.005056 -0.000087 0.004711 -0.032131 0.364443 12 C -0.047013 0.005500 0.000227 0.001682 -0.033832 13 C 0.372195 -0.045389 0.006671 0.001668 0.003594 14 C -0.045389 0.372195 -0.038226 -0.005809 0.000743 15 C 0.005500 -0.047014 0.364728 -0.035601 0.001400 16 H 0.000012 -0.000151 -0.001301 -0.037927 -0.009547 17 H -0.000088 -0.000002 -0.000094 -0.011446 -0.037927 18 H -0.006575 -0.000121 -0.000004 -0.000094 -0.001301 19 H 0.557649 -0.006169 -0.000121 -0.000002 -0.000151 20 H -0.006169 0.557650 -0.006575 -0.000088 0.000012 21 H -0.000121 -0.006575 0.559471 -0.000718 -0.000142 22 H -0.000002 -0.000088 -0.000718 0.570722 0.004233 23 H -0.000151 0.000012 -0.000142 0.004233 0.587028 Mulliken charges: 1 1 C 0.628388 2 O -0.470746 3 C 0.628387 4 C -0.228073 5 C -0.228076 6 H 0.176561 7 H 0.176560 8 O -0.458048 9 O -0.458048 10 C -0.286700 11 C -0.286698 12 C -0.132321 13 C -0.112914 14 C -0.112914 15 C -0.132319 16 H 0.150363 17 H 0.168036 18 H 0.166902 19 H 0.163181 20 H 0.163180 21 H 0.166902 22 H 0.168036 23 H 0.150362 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.628388 2 O -0.470746 3 C 0.628387 4 C -0.051512 5 C -0.051515 8 O -0.458048 9 O -0.458048 10 C 0.031699 11 C 0.031700 12 C 0.034581 13 C 0.050267 14 C 0.050267 15 C 0.034582 APT charges: 1 1 C 1.079584 2 O -0.751987 3 C 1.079591 4 C -0.140816 5 C -0.140799 6 H 0.043496 7 H 0.043498 8 O -0.706641 9 O -0.706637 10 C 0.074770 11 C 0.074774 12 C 0.114467 13 C -0.096297 14 C -0.096298 15 C 0.114476 16 H -0.020085 17 H -0.024412 18 H 0.003861 19 H 0.048047 20 H 0.048047 21 H 0.003860 22 H -0.024412 23 H -0.020086 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.079584 2 O -0.751987 3 C 1.079591 4 C -0.097318 5 C -0.097303 8 O -0.706641 9 O -0.706637 10 C 0.030273 11 C 0.030276 12 C 0.118327 13 C -0.048249 14 C -0.048251 15 C 0.118336 Electronic spatial extent (au): = 1919.9546 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9140 Y= 0.0000 Z= -1.5519 Tot= 6.1142 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1736 YY= -82.0846 ZZ= -69.1605 XY= -0.0001 XZ= -0.6979 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7007 YY= -4.6117 ZZ= 8.3124 XY= -0.0001 XZ= -0.6979 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7855 YYY= 0.0000 ZZZ= 1.7530 XYY= -27.6206 XXY= 0.0000 XXZ= -9.5783 XZZ= 7.9224 YZZ= 0.0000 YYZ= -1.0048 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.7522 YYYY= -846.9497 ZZZZ= -371.7608 XXXY= -0.0002 XXXZ= -3.5561 YYYX= -0.0004 YYYZ= 0.0002 ZZZX= 14.3643 ZZZY= 0.0001 XXYY= -393.4805 XXZZ= -282.8039 YYZZ= -183.2142 XXYZ= 0.0002 YYXZ= 1.2253 ZZXY= -0.0001 N-N= 8.133599300013D+02 E-N=-3.054090815452D+03 KE= 6.071003200381D+02 Exact polarizability: 116.719 0.000 120.941 -1.897 0.000 93.076 Approx polarizability: 182.091 0.001 232.711 -16.758 -0.001 170.744 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 --- -446.8045 -14.1438 -0.0006 0.0005 0.0008 4.6753 Low frequencies --- 11.3126 59.6948 118.3637 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.2483113 23.7223003 7.2750363 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 -- -446.8039 59.6813 118.3417 Red. masses -- 7.5743 4.5310 6.0189 Frc consts -- 0.8909 0.0095 0.0497 IR Inten -- 1.4530 1.2853 0.2308 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.02 -0.01 -0.03 -0.10 0.10 -0.05 -0.02 2 8 0.01 0.00 0.03 0.00 -0.07 0.00 0.00 0.00 0.00 3 6 0.04 -0.01 -0.02 0.01 -0.03 0.10 -0.10 -0.05 0.02 4 6 0.27 -0.08 -0.25 0.01 0.05 0.04 -0.04 -0.15 -0.02 5 6 0.27 0.08 -0.25 -0.01 0.05 -0.04 0.04 -0.15 0.02 6 1 -0.13 -0.07 0.08 -0.08 0.10 -0.04 0.03 -0.20 0.07 7 1 -0.13 0.07 0.08 0.08 0.10 0.04 -0.03 -0.20 -0.07 8 8 -0.01 0.00 0.01 0.00 -0.04 0.20 -0.28 0.00 0.10 9 8 -0.01 0.00 0.01 0.00 -0.04 -0.20 0.28 0.00 -0.10 10 6 -0.01 0.00 0.01 0.01 -0.11 -0.12 0.04 0.12 0.03 11 6 -0.01 0.00 0.01 -0.01 -0.11 0.12 -0.04 0.12 -0.03 12 6 -0.28 -0.09 0.24 0.05 0.03 0.15 -0.18 0.02 0.08 13 6 -0.01 -0.06 -0.02 0.04 0.16 0.07 -0.10 0.04 0.04 14 6 -0.01 0.06 -0.02 -0.04 0.16 -0.07 0.10 0.04 -0.04 15 6 -0.28 0.09 0.24 -0.05 0.03 -0.15 0.18 0.02 -0.08 16 1 0.13 0.01 0.02 0.08 -0.27 -0.18 -0.07 0.15 0.03 17 1 -0.10 0.02 -0.17 0.02 -0.04 0.25 -0.11 0.16 -0.17 18 1 -0.16 -0.07 0.14 0.12 0.03 0.23 -0.32 0.00 0.14 19 1 0.23 0.01 -0.12 0.09 0.27 0.11 -0.19 0.01 0.08 20 1 0.23 -0.01 -0.12 -0.09 0.27 -0.11 0.19 0.01 -0.08 21 1 -0.16 0.07 0.14 -0.12 0.03 -0.23 0.32 0.00 -0.14 22 1 -0.10 -0.02 -0.17 -0.02 -0.04 -0.25 0.11 0.16 0.17 23 1 0.13 -0.01 0.02 -0.08 -0.27 0.18 0.07 0.15 -0.03 4 5 6 A A A Frequencies -- 126.1247 164.5949 175.5140 Red. masses -- 6.9818 4.9147 15.1631 Frc consts -- 0.0654 0.0784 0.2752 IR Inten -- 4.0279 0.0020 2.3998 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.01 -0.01 -0.04 0.07 -0.02 -0.08 0.02 0.06 2 8 0.20 0.00 -0.08 0.00 0.07 0.00 -0.53 0.00 0.55 3 6 0.12 -0.01 -0.01 0.04 0.07 0.02 -0.08 -0.02 0.06 4 6 -0.03 0.00 0.17 -0.05 0.10 0.08 0.00 0.00 -0.03 5 6 -0.03 0.00 0.17 0.05 0.10 -0.08 0.00 0.00 -0.03 6 1 -0.06 0.01 0.17 -0.02 0.13 -0.06 0.09 0.02 -0.09 7 1 -0.06 -0.01 0.17 0.02 0.13 0.06 0.09 -0.02 -0.09 8 8 0.21 -0.01 -0.15 0.08 0.07 -0.03 0.26 -0.08 -0.31 9 8 0.21 0.01 -0.15 -0.08 0.07 0.03 0.26 0.08 -0.31 10 6 -0.04 0.00 -0.06 0.14 -0.05 -0.08 0.00 0.00 0.02 11 6 -0.04 0.00 -0.06 -0.14 -0.05 0.08 0.00 0.00 0.02 12 6 -0.14 0.00 0.05 -0.23 -0.13 0.12 0.01 0.00 0.00 13 6 -0.26 0.00 0.09 -0.07 -0.11 0.04 0.05 0.00 -0.01 14 6 -0.26 0.00 0.09 0.07 -0.11 -0.04 0.05 0.00 -0.01 15 6 -0.14 0.00 0.05 0.23 -0.13 -0.12 0.01 0.00 0.00 16 1 0.06 0.00 -0.06 0.23 -0.18 -0.13 -0.02 0.00 0.02 17 1 -0.09 0.00 -0.17 -0.19 0.16 0.15 0.01 0.00 0.04 18 1 -0.15 -0.01 0.08 -0.25 -0.14 0.09 -0.01 -0.01 0.01 19 1 -0.36 0.00 0.15 -0.11 -0.13 0.05 0.07 0.00 -0.02 20 1 -0.36 0.00 0.15 0.11 -0.13 -0.05 0.07 0.00 -0.02 21 1 -0.15 0.01 0.08 0.25 -0.14 -0.09 -0.01 0.01 0.01 22 1 -0.09 0.00 -0.17 0.19 0.16 -0.15 0.01 0.00 0.04 23 1 0.06 0.00 -0.06 -0.23 -0.18 0.13 -0.02 0.00 0.02 7 8 9 A A A Frequencies -- 208.6558 242.2994 365.1695 Red. masses -- 1.9727 3.9024 3.2795 Frc consts -- 0.0506 0.1350 0.2577 IR Inten -- 1.0713 2.7883 0.1423 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.06 0.00 0.04 -0.03 0.00 0.05 2 8 0.00 0.00 0.00 0.07 0.00 0.02 0.05 0.00 0.02 3 6 0.02 0.01 0.02 0.06 0.00 0.04 -0.03 0.00 0.05 4 6 -0.02 0.03 0.03 0.03 0.01 0.04 -0.09 -0.01 0.15 5 6 0.02 0.03 -0.03 0.03 -0.01 0.04 -0.09 0.01 0.15 6 1 -0.01 0.04 -0.02 0.07 0.01 0.00 -0.11 0.00 0.18 7 1 0.01 0.04 0.02 0.07 -0.01 0.00 -0.11 0.00 0.18 8 8 0.05 0.00 0.00 0.10 -0.02 0.06 -0.04 0.02 -0.06 9 8 -0.05 0.00 0.00 0.10 0.02 0.06 -0.04 -0.02 -0.06 10 6 -0.09 -0.05 0.11 -0.23 0.00 0.08 0.03 0.00 -0.11 11 6 0.09 -0.05 -0.11 -0.23 0.00 0.08 0.03 0.00 -0.11 12 6 -0.05 -0.02 0.07 -0.08 0.01 -0.10 -0.10 -0.02 0.05 13 6 -0.05 0.04 0.04 0.07 0.00 -0.15 0.17 0.00 -0.06 14 6 0.05 0.04 -0.04 0.07 0.00 -0.15 0.17 0.00 -0.06 15 6 0.05 -0.02 -0.07 -0.08 -0.01 -0.10 -0.10 0.02 0.05 16 1 -0.40 0.09 0.14 -0.40 0.00 0.06 0.23 0.00 -0.09 17 1 0.03 -0.22 -0.42 -0.15 -0.02 0.25 -0.04 -0.01 -0.31 18 1 -0.03 -0.02 0.13 -0.10 0.00 -0.12 -0.17 -0.03 0.08 19 1 -0.11 0.05 0.08 0.20 0.00 -0.23 0.36 -0.01 -0.19 20 1 0.11 0.05 -0.08 0.20 0.00 -0.23 0.36 0.01 -0.19 21 1 0.03 -0.02 -0.13 -0.10 0.00 -0.12 -0.17 0.03 0.08 22 1 -0.03 -0.22 0.42 -0.15 0.02 0.25 -0.04 0.01 -0.31 23 1 0.40 0.09 -0.14 -0.40 0.00 0.06 0.23 0.00 -0.09 10 11 12 A A A Frequencies -- 409.0718 414.8428 537.5109 Red. masses -- 9.1870 6.2807 4.5673 Frc consts -- 0.9058 0.6368 0.7775 IR Inten -- 7.9886 1.1003 0.4749 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.09 0.12 -0.07 -0.13 0.01 0.02 0.00 2 8 0.20 0.00 0.24 0.00 -0.06 0.00 0.00 0.03 0.00 3 6 0.08 0.02 0.09 -0.12 -0.07 0.13 -0.01 0.02 0.00 4 6 0.18 -0.02 0.07 -0.25 0.03 0.29 -0.02 -0.02 -0.01 5 6 0.18 0.02 0.07 0.25 0.03 -0.29 0.02 -0.02 0.01 6 1 0.26 -0.01 0.06 0.20 0.14 -0.36 0.04 -0.04 0.02 7 1 0.26 0.01 0.06 -0.20 0.14 0.36 -0.04 -0.04 -0.02 8 8 -0.25 0.22 -0.24 -0.03 -0.06 -0.14 0.03 0.00 0.02 9 8 -0.25 -0.22 -0.24 0.03 -0.06 0.14 -0.03 0.00 -0.02 10 6 -0.05 0.00 0.07 -0.04 0.08 -0.02 -0.15 0.16 -0.11 11 6 -0.05 0.00 0.07 0.04 0.08 0.02 0.15 0.16 0.11 12 6 0.05 0.00 -0.06 0.02 0.02 0.03 0.13 -0.03 0.08 13 6 -0.06 0.00 -0.02 0.11 0.02 -0.03 -0.06 -0.16 0.20 14 6 -0.06 0.00 -0.02 -0.11 0.02 0.03 0.06 -0.16 -0.20 15 6 0.05 0.00 -0.06 -0.02 0.02 -0.03 -0.13 -0.03 -0.08 16 1 -0.20 0.00 0.05 -0.02 0.06 -0.03 -0.11 0.10 -0.13 17 1 0.02 0.00 0.23 0.04 0.07 0.03 0.21 0.10 0.18 18 1 0.12 0.02 -0.11 0.04 0.03 -0.04 -0.05 -0.05 -0.08 19 1 -0.10 0.02 0.01 0.23 0.07 -0.07 -0.23 -0.06 0.38 20 1 -0.10 -0.02 0.01 -0.23 0.07 0.07 0.23 -0.06 -0.38 21 1 0.12 -0.02 -0.11 -0.04 0.03 0.04 0.05 -0.05 0.08 22 1 0.02 0.00 0.23 -0.04 0.07 -0.03 -0.21 0.10 -0.18 23 1 -0.20 0.00 0.05 0.02 0.06 0.03 0.11 0.10 0.13 13 14 15 A A A Frequencies -- 552.2550 593.1879 600.6022 Red. masses -- 3.0970 6.0096 4.7770 Frc consts -- 0.5565 1.2459 1.0153 IR Inten -- 0.4115 0.1647 5.8907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.05 0.05 -0.08 -0.05 -0.15 -0.11 -0.08 2 8 0.00 0.04 0.00 -0.05 0.00 0.01 0.00 -0.13 0.00 3 6 0.01 0.03 -0.05 0.05 0.08 -0.05 0.15 -0.11 0.08 4 6 -0.02 -0.04 -0.06 0.05 0.03 -0.05 0.20 0.12 0.02 5 6 0.02 -0.04 0.06 0.05 -0.03 -0.05 -0.20 0.12 -0.02 6 1 0.00 -0.15 0.16 0.11 0.04 -0.14 -0.40 0.33 -0.10 7 1 0.00 -0.15 -0.16 0.11 -0.04 -0.14 0.40 0.33 0.10 8 8 0.04 0.00 0.05 0.01 0.09 0.02 -0.15 0.06 -0.10 9 8 -0.04 0.00 -0.05 0.01 -0.09 0.02 0.15 0.06 0.10 10 6 -0.02 0.08 -0.02 -0.16 -0.06 -0.13 -0.03 0.04 -0.01 11 6 0.02 0.08 0.02 -0.16 0.06 -0.13 0.03 0.04 0.01 12 6 -0.07 -0.05 0.10 -0.02 0.31 0.01 -0.01 -0.02 0.06 13 6 0.23 -0.04 -0.03 0.10 0.03 0.21 0.08 -0.05 0.03 14 6 -0.23 -0.04 0.03 0.10 -0.03 0.21 -0.08 -0.05 -0.03 15 6 0.07 -0.05 -0.10 -0.02 -0.31 0.01 0.01 -0.02 -0.06 16 1 -0.21 0.09 -0.03 0.08 0.04 -0.07 -0.15 0.05 -0.02 17 1 -0.06 0.06 -0.19 -0.13 -0.11 -0.21 -0.01 0.00 -0.12 18 1 -0.05 -0.04 -0.02 -0.12 0.30 0.01 0.00 -0.01 -0.04 19 1 0.48 0.04 -0.13 0.06 -0.21 0.07 0.17 0.01 0.01 20 1 -0.48 0.04 0.13 0.06 0.21 0.07 -0.17 0.01 -0.01 21 1 0.05 -0.04 0.02 -0.12 -0.30 0.01 0.00 -0.01 0.04 22 1 0.06 0.06 0.19 -0.13 0.11 -0.21 0.01 0.00 0.12 23 1 0.21 0.09 0.03 0.08 -0.04 -0.07 0.15 0.05 0.02 16 17 18 A A A Frequencies -- 625.2164 717.7904 730.7650 Red. masses -- 9.3280 8.0406 4.0959 Frc consts -- 2.1483 2.4408 1.2887 IR Inten -- 3.6264 22.4848 17.4348 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.33 -0.08 0.12 -0.04 0.27 -0.21 -0.06 0.23 2 8 -0.22 0.00 -0.09 0.00 -0.10 0.00 0.06 0.00 -0.15 3 6 0.04 0.33 -0.08 -0.12 -0.04 -0.27 -0.21 0.06 0.23 4 6 -0.01 0.05 0.07 -0.14 0.35 -0.14 0.04 0.01 -0.06 5 6 -0.01 -0.05 0.07 0.14 0.35 0.14 0.04 -0.01 -0.06 6 1 -0.26 0.22 -0.04 -0.01 0.29 0.28 0.44 0.04 -0.30 7 1 -0.26 -0.22 -0.04 0.01 0.29 -0.28 0.44 -0.04 -0.30 8 8 0.10 0.35 0.07 -0.10 -0.18 0.00 0.07 0.02 -0.05 9 8 0.10 -0.35 0.07 0.10 -0.18 0.00 0.07 -0.02 -0.05 10 6 0.05 0.02 0.04 0.01 0.00 -0.01 0.00 -0.01 0.00 11 6 0.05 -0.02 0.04 -0.01 0.00 0.01 0.00 0.01 0.00 12 6 -0.02 -0.14 0.01 -0.02 0.00 0.02 0.00 0.00 0.00 13 6 -0.02 0.00 -0.08 -0.02 -0.03 0.02 0.03 0.00 0.00 14 6 -0.02 0.00 -0.08 0.02 -0.03 -0.02 0.03 0.00 0.00 15 6 -0.02 0.14 0.01 0.02 0.00 -0.02 0.00 0.00 0.00 16 1 0.00 -0.03 0.02 -0.04 -0.02 -0.03 -0.01 0.01 0.01 17 1 0.02 0.04 0.02 -0.02 0.00 -0.02 0.01 0.02 0.03 18 1 -0.11 -0.16 0.09 0.12 0.03 -0.11 -0.15 -0.03 0.09 19 1 -0.06 0.09 0.00 -0.03 -0.03 0.03 -0.19 -0.04 0.12 20 1 -0.06 -0.09 0.00 0.03 -0.03 -0.03 -0.19 0.04 0.12 21 1 -0.11 0.16 0.09 -0.12 0.03 0.11 -0.15 0.03 0.09 22 1 0.02 -0.04 0.02 0.02 0.00 0.02 0.01 -0.02 0.03 23 1 0.00 0.03 0.02 0.04 -0.02 0.03 -0.01 -0.01 0.01 19 20 21 A A A Frequencies -- 746.9001 759.7887 814.3288 Red. masses -- 1.2792 8.4083 1.2311 Frc consts -- 0.4205 2.8599 0.4810 IR Inten -- 15.5279 1.8859 30.7767 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 0.38 0.05 -0.32 0.02 0.01 -0.02 2 8 0.01 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 0.04 -0.02 -0.04 -0.38 0.05 0.32 0.02 -0.01 -0.02 4 6 -0.01 0.02 0.00 0.13 0.05 -0.21 -0.02 0.02 0.01 5 6 -0.01 -0.02 0.00 -0.13 0.05 0.21 -0.02 -0.02 0.01 6 1 0.14 0.01 -0.11 -0.28 0.11 0.23 0.34 0.10 -0.28 7 1 0.14 -0.01 -0.11 0.28 0.11 -0.23 0.34 -0.10 -0.28 8 8 -0.02 -0.01 0.01 0.08 -0.06 -0.09 -0.01 0.00 0.00 9 8 -0.02 0.01 0.01 -0.08 -0.06 0.09 -0.01 0.00 0.00 10 6 -0.01 -0.02 0.00 0.04 0.00 0.00 -0.05 0.03 0.04 11 6 -0.01 0.02 0.00 -0.04 0.00 0.00 -0.05 -0.03 0.04 12 6 -0.01 -0.03 0.00 -0.02 0.00 0.02 0.01 -0.05 0.01 13 6 0.06 0.01 -0.02 0.01 -0.02 0.02 -0.02 0.00 0.01 14 6 0.06 -0.01 -0.02 -0.01 -0.02 -0.02 -0.02 0.00 0.01 15 6 -0.01 0.03 0.00 0.02 0.00 -0.02 0.01 0.05 0.01 16 1 -0.03 -0.01 0.00 -0.06 0.01 0.00 0.27 -0.20 -0.02 17 1 0.01 0.01 0.02 -0.08 0.01 -0.10 -0.11 -0.21 -0.29 18 1 -0.40 -0.11 0.25 0.00 0.00 -0.01 0.10 -0.04 -0.02 19 1 -0.41 -0.06 0.23 0.07 0.00 -0.01 0.13 0.08 -0.03 20 1 -0.41 0.06 0.23 -0.07 0.00 0.01 0.13 -0.08 -0.03 21 1 -0.40 0.11 0.25 0.00 0.00 0.01 0.10 0.04 -0.02 22 1 0.01 -0.01 0.02 0.08 0.01 0.10 -0.11 0.21 -0.29 23 1 -0.03 0.01 0.00 0.06 0.01 0.00 0.27 0.20 -0.02 22 23 24 A A A Frequencies -- 838.6164 847.1762 863.6636 Red. masses -- 2.7119 1.5547 1.3083 Frc consts -- 1.1237 0.6574 0.5750 IR Inten -- 0.6707 0.5543 20.6539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.01 -0.03 2 8 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 3 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.02 -0.01 -0.03 4 6 0.01 0.00 0.00 -0.01 -0.03 0.02 -0.02 0.01 0.03 5 6 0.01 0.00 0.00 0.01 -0.03 -0.02 -0.02 -0.01 0.03 6 1 -0.08 -0.04 0.08 0.00 -0.04 0.00 0.34 0.13 -0.27 7 1 -0.08 0.04 0.08 0.00 -0.04 0.00 0.34 -0.13 -0.27 8 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 6 0.08 -0.16 0.14 0.07 -0.02 0.00 0.07 -0.03 -0.01 11 6 0.08 0.16 0.14 -0.07 -0.02 0.00 0.07 0.03 -0.01 12 6 -0.05 0.11 -0.05 -0.02 0.07 0.02 -0.05 0.02 0.01 13 6 -0.04 0.01 -0.07 -0.05 -0.04 0.09 -0.04 0.01 0.01 14 6 -0.04 -0.01 -0.07 0.05 -0.04 -0.09 -0.04 -0.01 0.01 15 6 -0.05 -0.11 -0.05 0.02 0.07 -0.02 -0.05 -0.02 0.01 16 1 0.32 -0.40 0.07 -0.11 -0.01 -0.01 -0.14 0.17 0.06 17 1 0.06 -0.09 -0.14 -0.14 -0.02 -0.16 0.07 0.25 0.20 18 1 -0.26 0.09 -0.12 0.46 0.16 -0.33 -0.14 0.01 0.03 19 1 -0.05 -0.04 -0.10 0.26 0.02 -0.06 0.27 0.03 -0.17 20 1 -0.05 0.04 -0.10 -0.26 0.02 0.06 0.27 -0.03 -0.17 21 1 -0.26 -0.09 -0.12 -0.46 0.16 0.33 -0.14 -0.01 0.03 22 1 0.06 0.09 -0.14 0.14 -0.02 0.16 0.07 -0.25 0.20 23 1 0.32 0.40 0.07 0.11 -0.01 0.01 -0.14 -0.17 0.06 25 26 27 A A A Frequencies -- 893.8651 902.5107 915.5099 Red. masses -- 8.3372 3.5689 2.5876 Frc consts -- 3.9248 1.7127 1.2778 IR Inten -- 4.6028 135.6934 13.2519 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.04 -0.04 -0.12 -0.04 0.01 -0.05 0.02 2 8 0.33 0.00 0.29 0.00 0.33 0.00 0.00 0.17 0.00 3 6 0.01 0.08 0.04 0.04 -0.12 0.04 -0.01 -0.05 -0.02 4 6 -0.31 0.04 -0.28 -0.01 0.02 0.03 0.06 0.01 0.01 5 6 -0.31 -0.04 -0.28 0.01 0.02 -0.03 -0.06 0.01 -0.01 6 1 -0.29 -0.15 -0.22 -0.49 -0.02 0.25 0.18 0.19 -0.29 7 1 -0.29 0.15 -0.22 0.49 -0.02 -0.25 -0.18 0.19 0.29 8 8 0.07 0.08 0.03 -0.01 -0.09 0.00 -0.01 -0.06 0.01 9 8 0.07 -0.08 0.03 0.01 -0.09 0.00 0.01 -0.06 -0.01 10 6 0.03 -0.01 0.00 -0.07 -0.01 -0.02 0.11 0.03 0.07 11 6 0.03 0.01 0.00 0.07 -0.01 0.02 -0.11 0.03 -0.07 12 6 0.00 0.00 0.00 -0.04 0.06 -0.01 0.08 -0.10 0.01 13 6 -0.03 0.01 0.01 -0.02 -0.01 -0.04 0.03 0.03 0.05 14 6 -0.03 -0.01 0.01 0.02 -0.01 0.04 -0.03 0.03 -0.05 15 6 0.00 0.00 0.00 0.04 0.06 0.01 -0.08 -0.10 -0.01 16 1 0.01 0.02 0.01 -0.01 -0.12 -0.06 0.13 0.21 0.14 17 1 0.00 0.08 0.00 0.14 -0.10 0.13 -0.18 0.16 -0.14 18 1 -0.06 -0.01 0.05 -0.01 0.07 -0.09 0.09 -0.11 0.11 19 1 0.17 0.04 -0.08 -0.01 -0.12 -0.12 -0.02 0.21 0.21 20 1 0.17 -0.04 -0.08 0.01 -0.12 0.12 0.02 0.21 -0.21 21 1 -0.06 0.01 0.05 0.01 0.07 0.09 -0.09 -0.11 -0.11 22 1 0.00 -0.08 0.00 -0.14 -0.10 -0.13 0.18 0.16 0.14 23 1 0.01 -0.02 0.01 0.01 -0.12 0.06 -0.13 0.21 -0.14 28 29 30 A A A Frequencies -- 939.0477 983.4823 988.9745 Red. masses -- 1.4663 1.7899 1.2804 Frc consts -- 0.7618 1.0200 0.7379 IR Inten -- 0.3024 5.7628 4.2267 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 2 8 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 3 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.07 -0.01 -0.01 -0.02 0.00 0.02 0.02 0.02 -0.01 5 6 -0.07 -0.01 0.01 0.02 0.00 -0.02 0.02 -0.02 -0.01 6 1 0.39 0.19 -0.38 -0.10 -0.06 0.09 -0.03 -0.18 0.14 7 1 -0.39 0.19 0.38 0.10 -0.06 -0.09 -0.03 0.18 0.14 8 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.02 -0.03 -0.05 0.07 -0.04 0.02 -0.02 0.04 0.00 11 6 0.02 -0.03 0.05 -0.07 -0.04 -0.02 -0.02 -0.04 0.00 12 6 -0.03 0.08 -0.01 0.00 0.09 0.00 0.07 0.02 -0.01 13 6 0.01 -0.03 0.00 0.13 -0.04 0.02 -0.05 0.03 0.00 14 6 -0.01 -0.03 0.00 -0.13 -0.04 -0.02 -0.05 -0.03 0.00 15 6 0.03 0.08 0.01 0.00 0.09 0.00 0.07 -0.02 -0.01 16 1 -0.20 -0.12 -0.10 -0.04 -0.04 0.01 0.01 -0.01 -0.02 17 1 0.01 -0.11 -0.04 -0.09 -0.07 -0.08 0.04 -0.17 0.01 18 1 -0.24 0.05 0.01 -0.05 0.08 -0.03 -0.35 -0.07 0.41 19 1 0.04 -0.09 -0.06 -0.51 -0.12 0.37 0.27 0.11 -0.16 20 1 -0.04 -0.09 0.06 0.51 -0.12 -0.37 0.27 -0.11 -0.16 21 1 0.24 0.05 -0.01 0.05 0.08 0.03 -0.35 0.07 0.41 22 1 -0.01 -0.11 0.04 0.09 -0.07 0.08 0.04 0.17 0.01 23 1 0.20 -0.12 0.10 0.04 -0.04 -0.01 0.01 0.01 -0.02 31 32 33 A A A Frequencies -- 1024.4403 1029.0545 1053.0592 Red. masses -- 1.6594 2.6738 1.8133 Frc consts -- 1.0260 1.6682 1.1847 IR Inten -- 1.7100 2.4768 7.7529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 2 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 4 6 -0.03 0.01 0.01 -0.01 -0.02 0.01 0.01 0.00 -0.04 5 6 0.03 0.01 -0.01 -0.01 0.02 0.01 -0.01 0.00 0.04 6 1 -0.10 -0.05 0.11 0.01 0.15 -0.11 0.26 0.02 -0.10 7 1 0.10 -0.05 -0.11 0.01 -0.15 -0.11 -0.26 0.02 0.10 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.04 -0.03 0.08 0.04 0.15 0.05 -0.07 -0.01 0.13 11 6 -0.04 -0.03 -0.08 0.04 -0.15 0.05 0.07 -0.01 -0.13 12 6 0.04 0.07 -0.02 -0.05 0.13 0.04 -0.08 0.02 0.05 13 6 0.00 -0.05 0.10 -0.01 0.10 -0.13 0.05 0.00 0.03 14 6 0.00 -0.05 -0.10 -0.01 -0.10 -0.13 -0.05 0.00 -0.03 15 6 -0.04 0.07 0.02 -0.05 -0.13 0.04 0.08 0.02 -0.05 16 1 0.16 -0.02 0.10 0.21 0.31 0.13 0.35 -0.13 0.11 17 1 0.02 -0.03 0.07 0.04 -0.17 0.03 0.22 0.07 0.32 18 1 -0.44 -0.02 0.26 0.25 0.17 0.24 0.20 0.07 -0.16 19 1 0.37 0.05 -0.07 -0.23 0.06 -0.04 -0.02 -0.01 0.07 20 1 -0.37 0.05 0.07 -0.23 -0.06 -0.04 0.02 -0.01 -0.07 21 1 0.44 -0.02 -0.26 0.25 -0.17 0.24 -0.20 0.07 0.16 22 1 -0.02 -0.03 -0.07 0.04 0.17 0.03 -0.22 0.07 -0.32 23 1 -0.16 -0.02 -0.10 0.21 -0.31 0.13 -0.35 -0.13 -0.11 34 35 36 A A A Frequencies -- 1063.0496 1084.0630 1114.5668 Red. masses -- 1.2493 2.4701 1.7506 Frc consts -- 0.8318 1.7103 1.2813 IR Inten -- 6.4611 35.3776 0.7811 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.11 -0.09 -0.13 0.00 0.00 0.00 2 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 0.00 0.00 3 6 -0.03 0.01 -0.01 0.11 -0.09 0.13 0.00 0.00 0.00 4 6 0.03 -0.07 0.02 -0.09 0.07 -0.11 0.00 0.00 0.00 5 6 0.03 0.07 0.02 0.09 0.07 0.11 0.00 0.00 0.00 6 1 -0.31 0.56 -0.21 0.54 -0.28 0.18 0.00 0.02 -0.01 7 1 -0.31 -0.56 -0.21 -0.54 -0.28 -0.18 0.00 -0.02 -0.01 8 8 0.00 -0.02 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 9 8 0.00 0.02 0.00 0.01 0.02 0.02 0.00 0.00 0.00 10 6 -0.01 -0.01 -0.01 0.04 0.00 -0.03 -0.04 -0.11 -0.03 11 6 -0.01 0.01 -0.01 -0.04 0.00 0.03 -0.04 0.11 -0.03 12 6 0.04 0.00 -0.01 0.03 0.00 -0.02 0.04 0.01 0.07 13 6 -0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.10 -0.05 14 6 -0.01 0.02 0.01 0.01 0.00 0.01 -0.01 -0.10 -0.05 15 6 0.04 0.00 -0.01 -0.03 0.00 0.02 0.04 -0.01 0.07 16 1 -0.03 -0.07 -0.03 -0.10 0.04 -0.03 -0.11 -0.16 -0.05 17 1 0.03 -0.08 0.01 -0.07 -0.02 -0.08 -0.10 0.26 -0.06 18 1 -0.12 -0.03 0.08 -0.05 -0.02 0.04 0.26 0.03 0.24 19 1 0.05 -0.02 -0.03 -0.01 0.01 -0.01 0.03 0.44 0.14 20 1 0.05 0.02 -0.03 0.01 0.01 0.01 0.03 -0.44 0.14 21 1 -0.12 0.03 0.08 0.05 -0.02 -0.04 0.26 -0.03 0.24 22 1 0.03 0.08 0.01 0.07 -0.02 0.08 -0.10 -0.26 -0.06 23 1 -0.03 0.07 -0.03 0.10 0.04 0.03 -0.11 0.16 -0.05 37 38 39 A A A Frequencies -- 1187.0506 1192.3890 1236.3906 Red. masses -- 1.1897 1.0423 1.1242 Frc consts -- 0.9877 0.8731 1.0125 IR Inten -- 1.0503 2.0906 19.0285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 4 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 6 1 0.03 0.01 -0.03 0.06 -0.02 -0.01 -0.08 0.04 0.00 7 1 -0.03 0.01 0.03 0.06 0.02 -0.01 -0.08 -0.04 0.00 8 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.04 11 6 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.02 0.00 0.04 12 6 0.03 0.04 0.06 0.00 0.00 0.02 0.04 -0.01 -0.03 13 6 -0.01 -0.04 -0.03 -0.01 -0.02 -0.01 -0.01 -0.02 0.00 14 6 0.01 -0.04 0.03 -0.01 0.02 -0.01 -0.01 0.02 0.00 15 6 -0.03 0.04 -0.06 0.00 0.00 0.02 0.04 0.01 -0.03 16 1 0.03 0.05 0.03 -0.15 -0.27 -0.12 0.18 0.23 0.14 17 1 -0.04 0.11 -0.01 0.03 0.00 0.03 -0.29 0.43 -0.24 18 1 0.28 0.05 0.47 0.25 0.02 0.32 -0.02 -0.03 0.12 19 1 -0.07 -0.36 -0.21 -0.08 -0.41 -0.23 -0.02 -0.18 -0.10 20 1 0.07 -0.36 0.21 -0.08 0.41 -0.23 -0.02 0.18 -0.10 21 1 -0.28 0.05 -0.47 0.25 -0.02 0.32 -0.02 0.03 0.12 22 1 0.04 0.11 0.01 0.03 0.00 0.03 -0.29 -0.43 -0.24 23 1 -0.03 0.05 -0.03 -0.15 0.27 -0.12 0.18 -0.23 0.14 40 41 42 A A A Frequencies -- 1266.9480 1291.2361 1318.7932 Red. masses -- 7.5872 1.0895 1.9932 Frc consts -- 7.1754 1.0703 2.0425 IR Inten -- 254.4418 1.4095 3.5678 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.18 0.28 0.00 0.00 0.00 0.01 0.01 0.02 2 8 -0.19 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.31 -0.18 0.28 0.00 0.00 0.00 0.01 -0.01 0.02 4 6 -0.14 -0.07 -0.10 0.00 0.00 -0.01 0.02 0.04 -0.01 5 6 -0.14 0.07 -0.10 0.00 0.00 0.01 0.02 -0.04 -0.01 6 1 -0.20 0.24 -0.22 0.00 0.04 -0.03 -0.13 0.06 -0.02 7 1 -0.20 -0.24 -0.22 0.00 0.04 0.03 -0.13 -0.06 -0.02 8 8 -0.03 0.08 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 8 -0.03 -0.08 -0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 -0.01 -0.02 0.04 0.01 -0.04 0.06 0.13 0.04 11 6 0.00 0.01 -0.02 -0.04 0.01 0.04 0.06 -0.12 0.04 12 6 0.01 0.01 0.03 -0.02 0.00 0.02 -0.07 0.02 -0.08 13 6 0.00 -0.01 -0.01 0.00 0.00 0.01 0.03 0.06 0.06 14 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.03 -0.06 0.06 15 6 0.01 -0.01 0.03 0.02 0.00 -0.02 -0.07 -0.02 -0.08 16 1 -0.03 -0.02 -0.03 0.11 0.42 0.13 -0.24 -0.42 -0.19 17 1 0.11 -0.18 0.09 0.18 -0.49 0.13 -0.16 0.29 -0.13 18 1 -0.03 0.01 -0.08 0.03 0.01 0.02 -0.04 0.01 0.03 19 1 0.02 0.09 0.04 0.01 -0.03 -0.02 0.05 0.15 0.12 20 1 0.02 -0.09 0.04 -0.01 -0.03 0.02 0.05 -0.15 0.12 21 1 -0.03 -0.01 -0.08 -0.03 0.01 -0.02 -0.04 -0.01 0.03 22 1 0.11 0.18 0.09 -0.18 -0.49 -0.13 -0.16 -0.29 -0.13 23 1 -0.03 0.02 -0.03 -0.11 0.42 -0.13 -0.24 0.42 -0.19 43 44 45 A A A Frequencies -- 1340.4166 1371.6089 1407.2587 Red. masses -- 1.8406 1.3196 1.5852 Frc consts -- 1.9484 1.4627 1.8496 IR Inten -- 0.5782 0.4871 2.6861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.12 -0.07 -0.12 0.01 0.00 0.01 0.01 0.00 0.01 5 6 0.12 -0.07 0.12 -0.01 0.00 -0.01 -0.01 0.00 -0.01 6 1 -0.26 0.58 -0.23 0.00 -0.02 0.01 0.02 -0.03 0.01 7 1 0.26 0.58 0.23 0.00 -0.02 -0.01 -0.02 -0.03 -0.01 8 8 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.01 0.05 0.08 0.04 0.07 0.05 0.06 11 6 -0.01 0.01 -0.01 -0.05 0.08 -0.04 -0.07 0.05 -0.06 12 6 0.01 0.00 0.00 -0.02 -0.01 -0.03 0.07 -0.04 0.08 13 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.00 0.06 0.01 14 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.00 0.06 -0.01 15 6 -0.01 0.00 0.00 0.02 -0.01 0.03 -0.07 -0.04 -0.08 16 1 -0.03 -0.08 -0.03 -0.19 -0.35 -0.15 -0.12 -0.24 -0.06 17 1 -0.02 0.02 -0.01 0.15 -0.29 0.11 0.08 -0.19 0.09 18 1 -0.01 0.00 0.00 0.18 -0.01 0.27 -0.18 -0.05 -0.32 19 1 -0.01 -0.01 -0.01 0.04 0.24 0.13 -0.06 -0.39 -0.25 20 1 0.01 -0.01 0.01 -0.04 0.24 -0.13 0.06 -0.39 0.25 21 1 0.01 0.00 0.00 -0.18 -0.01 -0.27 0.18 -0.05 0.32 22 1 0.02 0.02 0.01 -0.15 -0.29 -0.11 -0.08 -0.19 -0.09 23 1 0.03 -0.08 0.03 0.19 -0.35 0.15 0.12 -0.24 0.06 46 47 48 A A A Frequencies -- 1436.7451 1482.4261 1516.1316 Red. masses -- 3.0457 1.9540 1.1118 Frc consts -- 3.7043 2.5300 1.5058 IR Inten -- 26.2870 3.3205 3.4177 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 2 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.05 0.26 0.00 0.01 0.08 0.00 0.00 0.00 0.00 5 6 0.05 -0.26 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 6 1 -0.35 0.15 -0.18 -0.06 0.03 -0.07 -0.01 0.00 0.00 7 1 -0.35 -0.15 -0.18 -0.06 -0.03 -0.07 0.01 0.00 0.00 8 8 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 9 8 -0.02 0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 10 6 0.00 -0.07 0.00 -0.01 0.04 -0.02 0.03 -0.04 0.03 11 6 0.00 0.07 0.00 -0.01 -0.04 -0.02 -0.03 -0.04 -0.03 12 6 -0.06 -0.06 -0.05 0.08 0.01 0.13 0.00 0.01 0.02 13 6 0.01 0.07 0.04 -0.02 0.09 -0.05 -0.01 -0.01 -0.03 14 6 0.01 -0.07 0.04 -0.02 -0.09 -0.05 0.01 -0.01 0.03 15 6 -0.06 0.06 -0.05 0.08 -0.01 0.13 0.00 0.01 -0.02 16 1 0.09 0.22 0.12 -0.12 -0.14 -0.10 -0.44 0.22 0.07 17 1 0.14 -0.24 0.06 -0.08 0.10 -0.05 0.07 0.23 0.42 18 1 0.22 -0.03 0.14 -0.27 0.00 -0.46 -0.02 0.01 -0.03 19 1 0.01 -0.09 -0.06 -0.08 -0.21 -0.23 0.01 0.07 0.02 20 1 0.01 0.09 -0.06 -0.08 0.21 -0.23 -0.01 0.07 -0.02 21 1 0.22 0.03 0.14 -0.27 0.00 -0.46 0.02 0.01 0.03 22 1 0.14 0.24 0.06 -0.08 -0.10 -0.05 -0.07 0.23 -0.42 23 1 0.09 -0.22 0.12 -0.12 0.14 -0.10 0.44 0.22 -0.07 49 50 51 A A A Frequencies -- 1535.5229 1558.3292 1589.4787 Red. masses -- 1.3480 2.6231 3.3589 Frc consts -- 1.8726 3.7530 4.9998 IR Inten -- 7.8793 3.2438 9.4560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 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 -0.01 0.00 0.00 0.00 4 6 0.00 0.05 0.00 0.00 -0.11 -0.01 0.01 0.00 0.00 5 6 0.00 -0.05 0.00 0.00 0.11 -0.01 -0.01 0.00 0.00 6 1 -0.05 0.02 -0.05 0.03 -0.03 0.10 0.03 0.00 -0.02 7 1 -0.05 -0.02 -0.05 0.03 0.03 0.10 -0.03 0.00 0.02 8 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 10 6 -0.04 0.04 -0.03 -0.03 -0.01 -0.02 0.01 0.00 0.02 11 6 -0.04 -0.04 -0.03 -0.03 0.01 -0.02 -0.01 0.00 -0.02 12 6 0.01 0.02 0.02 -0.03 -0.08 -0.05 0.09 0.08 0.19 13 6 0.00 -0.08 -0.03 0.02 0.21 0.07 -0.08 -0.11 -0.20 14 6 0.00 0.08 -0.03 0.02 -0.21 0.07 0.08 -0.11 0.20 15 6 0.01 -0.02 0.02 -0.03 0.08 -0.05 -0.09 0.08 -0.19 16 1 0.42 -0.23 -0.08 0.42 -0.07 0.00 0.25 -0.02 0.04 17 1 0.05 0.25 0.41 0.10 0.10 0.35 -0.04 -0.08 -0.15 18 1 -0.01 0.02 0.03 -0.01 -0.08 -0.08 -0.17 0.09 -0.23 19 1 0.02 0.08 0.07 -0.03 -0.21 -0.19 0.00 0.44 0.11 20 1 0.02 -0.08 0.07 -0.03 0.21 -0.19 0.00 0.44 -0.11 21 1 -0.01 -0.02 0.03 -0.01 0.08 -0.08 0.17 0.09 0.23 22 1 0.05 -0.25 0.41 0.10 -0.10 0.35 0.04 -0.08 0.15 23 1 0.42 0.23 -0.08 0.42 0.07 0.00 -0.25 -0.02 -0.04 52 53 54 A A A Frequencies -- 1853.7401 1913.2437 3034.3300 Red. masses -- 12.7582 12.5313 1.0701 Frc consts -- 25.8307 27.0263 5.8050 IR Inten -- 569.9975 271.4899 16.8339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.50 -0.15 -0.23 0.53 -0.13 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.00 3 6 0.26 0.50 0.15 -0.23 -0.53 -0.13 0.00 0.00 0.00 4 6 -0.03 -0.05 -0.03 0.04 0.05 0.02 0.00 0.00 0.00 5 6 0.03 -0.05 0.03 0.04 -0.05 0.02 0.00 0.00 0.00 6 1 -0.05 0.11 -0.04 -0.06 0.12 -0.03 0.00 0.00 0.00 7 1 0.05 0.11 0.04 -0.06 -0.12 -0.03 0.00 0.00 0.00 8 8 -0.14 -0.34 -0.08 0.13 0.32 0.07 0.00 0.00 0.00 9 8 0.14 -0.34 0.08 0.13 -0.32 0.07 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.01 12 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 0.06 -0.18 17 1 -0.01 0.01 0.00 -0.01 0.02 0.00 0.59 0.21 -0.25 18 1 -0.04 -0.01 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 19 1 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 0.04 -0.01 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 22 1 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.59 0.21 0.25 23 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.06 0.18 55 56 57 A A A Frequencies -- 3050.4955 3076.1749 3095.3967 Red. masses -- 1.0665 1.0947 1.0976 Frc consts -- 5.8472 6.1035 6.1964 IR Inten -- 35.8506 9.0486 30.9276 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 0.03 0.00 0.02 0.01 -0.06 0.02 0.01 -0.06 11 6 -0.04 -0.03 0.00 -0.02 0.01 0.06 0.02 -0.01 -0.06 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 -0.09 0.25 -0.05 -0.24 0.63 -0.05 -0.23 0.61 17 1 0.57 0.20 -0.25 0.16 0.06 -0.05 -0.23 -0.09 0.08 18 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.02 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 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 22 1 0.57 -0.20 -0.25 -0.16 0.06 0.05 -0.23 0.09 0.08 23 1 -0.03 0.09 0.25 0.05 -0.24 -0.63 -0.05 0.23 0.61 58 59 60 A A A Frequencies -- 3185.4496 3189.8878 3200.6549 Red. masses -- 1.0860 1.0886 1.0923 Frc consts -- 6.4927 6.5265 6.5930 IR Inten -- 1.6084 1.0653 10.2755 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.01 7 1 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.05 0.00 0.01 -0.06 0.00 -0.01 0.04 0.00 13 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 -0.02 0.02 -0.04 14 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 0.02 0.02 0.04 15 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.01 0.04 0.00 16 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 0.01 17 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 1 -0.08 0.53 0.03 -0.10 0.64 0.04 0.07 -0.45 -0.03 19 1 0.21 -0.23 0.34 0.13 -0.14 0.20 0.25 -0.26 0.40 20 1 -0.21 -0.23 -0.34 0.13 0.14 0.20 -0.25 -0.26 -0.40 21 1 0.08 0.53 -0.03 -0.10 -0.64 0.04 -0.07 -0.45 0.03 22 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 1 0.00 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 61 62 63 A A A Frequencies -- 3212.0754 3250.6873 3265.0582 Red. masses -- 1.0972 1.0894 1.0989 Frc consts -- 6.6698 6.7825 6.9025 IR Inten -- 5.6853 0.8533 0.6261 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 8 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 0.02 -0.04 0.04 -0.02 0.04 -0.04 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 6 1 0.00 0.00 0.00 0.25 0.42 0.51 0.25 0.42 0.50 7 1 0.00 0.00 0.00 -0.25 0.42 -0.51 0.25 -0.42 0.50 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 0.27 0.02 0.00 0.02 0.00 0.00 0.01 0.00 19 1 -0.30 0.32 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.30 -0.32 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.04 -0.27 0.02 0.00 0.02 0.00 0.00 -0.01 0.00 22 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.444802128.950492790.67531 X 0.99985 0.00000 0.01721 Y 0.00000 1.00000 0.00000 Z -0.01721 0.00000 0.99985 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05874 0.04068 0.03104 Rotational constants (GHZ): 1.22401 0.84771 0.64670 1 imaginary frequencies ignored. Zero-point vibrational energy 475884.3 (Joules/Mol) 113.73907 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 85.87 170.27 181.47 236.82 252.53 (Kelvin) 300.21 348.61 525.40 588.56 596.87 773.36 794.57 853.46 864.13 899.55 1032.74 1051.41 1074.62 1093.17 1171.64 1206.58 1218.90 1242.62 1286.07 1298.51 1317.21 1351.08 1415.01 1422.91 1473.94 1480.58 1515.12 1529.49 1559.72 1603.61 1707.90 1715.58 1778.89 1822.85 1857.80 1897.45 1928.56 1973.44 2024.73 2067.15 2132.88 2181.37 2209.27 2242.09 2286.90 2667.12 2752.73 4365.72 4388.98 4425.92 4453.58 4583.15 4589.53 4605.02 4621.45 4677.01 4697.68 Zero-point correction= 0.181255 (Hartree/Particle) Thermal correction to Energy= 0.191609 Thermal correction to Enthalpy= 0.192553 Thermal correction to Gibbs Free Energy= 0.145068 Sum of electronic and zero-point Energies= -612.502142 Sum of electronic and thermal Energies= -612.491788 Sum of electronic and thermal Enthalpies= -612.490844 Sum of electronic and thermal Free Energies= -612.538329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.236 40.809 99.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.550 Vibrational 118.459 34.847 27.953 Vibration 1 0.597 1.974 4.468 Vibration 2 0.609 1.934 3.127 Vibration 3 0.611 1.927 3.004 Vibration 4 0.623 1.886 2.496 Vibration 5 0.627 1.873 2.376 Vibration 6 0.642 1.827 2.055 Vibration 7 0.658 1.775 1.786 Vibration 8 0.738 1.544 1.100 Vibration 9 0.773 1.451 0.930 Vibration 10 0.778 1.438 0.910 Vibration 11 0.893 1.167 0.571 Vibration 12 0.908 1.135 0.540 Vibration 13 0.951 1.046 0.462 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.187760D-66 -66.726397 -153.643207 Total V=0 0.441392D+17 16.644824 38.326124 Vib (Bot) 0.189753D-80 -80.721811 -185.868838 Vib (Bot) 1 0.346022D+01 0.539104 1.241333 Vib (Bot) 2 0.172750D+01 0.237419 0.546677 Vib (Bot) 3 0.161793D+01 0.208959 0.481146 Vib (Bot) 4 0.122650D+01 0.088669 0.204167 Vib (Bot) 5 0.114611D+01 0.059226 0.136372 Vib (Bot) 6 0.952396D+00 -0.021182 -0.048774 Vib (Bot) 7 0.808399D+00 -0.092374 -0.212699 Vib (Bot) 8 0.500197D+00 -0.300859 -0.692753 Vib (Bot) 9 0.432797D+00 -0.363716 -0.837487 Vib (Bot) 10 0.424930D+00 -0.371683 -0.855831 Vib (Bot) 11 0.295450D+00 -0.529516 -1.219255 Vib (Bot) 12 0.283551D+00 -0.547368 -1.260362 Vib (Bot) 13 0.253486D+00 -0.596046 -1.372446 Vib (Bot) 14 0.248463D+00 -0.604739 -1.392462 Vib (V=0) 0.446077D+03 2.649410 6.100492 Vib (V=0) 1 0.399616D+01 0.601643 1.385334 Vib (V=0) 2 0.229841D+01 0.361427 0.832216 Vib (V=0) 3 0.219343D+01 0.341123 0.785464 Vib (V=0) 4 0.182450D+01 0.261145 0.601308 Vib (V=0) 5 0.175043D+01 0.243144 0.559859 Vib (V=0) 6 0.157567D+01 0.197464 0.454678 Vib (V=0) 7 0.145053D+01 0.161527 0.371930 Vib (V=0) 8 0.120725D+01 0.081796 0.188342 Vib (V=0) 9 0.116130D+01 0.064943 0.149537 Vib (V=0) 10 0.115617D+01 0.063023 0.145117 Vib (V=0) 11 0.108077D+01 0.033732 0.077671 Vib (V=0) 12 0.107481D+01 0.031330 0.072140 Vib (V=0) 13 0.106058D+01 0.025545 0.058820 Vib (V=0) 14 0.105833D+01 0.024622 0.056693 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105949D+07 6.025098 13.873301 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005168 -0.000036336 0.000023019 2 8 0.000023298 0.000000282 0.000014576 3 6 -0.000004828 0.000036845 0.000023979 4 6 0.000015916 -0.000012464 -0.000007305 5 6 0.000016360 0.000012082 -0.000007947 6 1 0.000001449 -0.000002202 0.000005539 7 1 0.000001722 0.000002046 0.000004940 8 8 -0.000009210 -0.000032045 0.000000603 9 8 -0.000009285 0.000031812 0.000000646 10 6 -0.000009710 -0.000009328 -0.000012419 11 6 -0.000009888 0.000009628 -0.000012928 12 6 -0.000012404 -0.000002634 0.000016490 13 6 -0.000002039 -0.000008858 -0.000016429 14 6 -0.000002455 0.000008713 -0.000015830 15 6 -0.000012136 0.000002620 0.000015638 16 1 0.000008161 -0.000008298 -0.000002218 17 1 0.000008013 0.000000073 -0.000013381 18 1 0.000000205 -0.000001011 -0.000002904 19 1 -0.000007198 -0.000001302 0.000001835 20 1 -0.000007056 0.000001183 0.000001903 21 1 0.000000152 0.000001108 -0.000002711 22 1 0.000007882 -0.000000278 -0.000013484 23 1 0.000008220 0.000008364 -0.000001612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036845 RMS 0.000012577 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034166 RMS 0.000004720 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 --- -0.02137 0.00092 0.00214 0.00515 0.00590 Eigenvalues --- 0.00949 0.01010 0.01311 0.01412 0.01474 Eigenvalues --- 0.01506 0.01718 0.01783 0.02041 0.02485 Eigenvalues --- 0.02540 0.02738 0.03208 0.03457 0.03837 Eigenvalues --- 0.03871 0.04082 0.04086 0.04335 0.04575 Eigenvalues --- 0.04740 0.05628 0.05766 0.06173 0.06992 Eigenvalues --- 0.07068 0.08937 0.10739 0.11595 0.11921 Eigenvalues --- 0.12829 0.13180 0.14772 0.17183 0.21507 Eigenvalues --- 0.21663 0.23678 0.24208 0.25667 0.26974 Eigenvalues --- 0.29032 0.30253 0.30323 0.32817 0.33084 Eigenvalues --- 0.33521 0.33746 0.35319 0.35779 0.35903 Eigenvalues --- 0.35940 0.36070 0.36164 0.40438 0.41817 Eigenvalues --- 0.43686 0.90857 0.91758 Eigenvectors required to have negative eigenvalues: R11 R9 D87 D96 D18 1 0.52956 0.52955 0.14366 -0.14366 -0.13916 D20 D74 D62 D88 D99 1 0.13915 -0.13630 0.13629 0.13132 -0.13132 Angle between quadratic step and forces= 86.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64566 0.00001 0.00000 0.00004 0.00004 2.64570 R2 2.79584 0.00000 0.00000 0.00001 0.00001 2.79585 R3 2.27098 -0.00003 0.00000 -0.00004 -0.00004 2.27094 R4 2.64566 0.00001 0.00000 0.00004 0.00004 2.64570 R5 2.79583 0.00000 0.00000 0.00002 0.00002 2.79585 R6 2.27098 -0.00003 0.00000 -0.00004 -0.00004 2.27094 R7 2.63419 -0.00001 0.00000 0.00005 0.00005 2.63424 R8 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R9 4.28702 0.00000 0.00000 -0.00048 -0.00048 4.28654 R10 2.04405 0.00000 0.00000 0.00000 0.00000 2.04405 R11 4.28697 0.00000 0.00000 -0.00043 -0.00043 4.28654 R12 4.43675 0.00000 0.00000 -0.00019 -0.00019 4.43656 R13 4.43675 0.00000 0.00000 -0.00019 -0.00019 4.43656 R14 2.94469 -0.00001 0.00000 -0.00007 -0.00007 2.94462 R15 2.86305 0.00000 0.00000 0.00003 0.00003 2.86308 R16 2.06949 -0.00001 0.00000 -0.00002 -0.00002 2.06947 R17 2.07498 -0.00001 0.00000 -0.00003 -0.00003 2.07495 R18 2.86305 0.00000 0.00000 0.00003 0.00003 2.86308 R19 2.07498 -0.00001 0.00000 -0.00002 -0.00002 2.07495 R20 2.06949 -0.00001 0.00000 -0.00002 -0.00002 2.06947 R21 2.62905 -0.00001 0.00000 0.00003 0.00003 2.62908 R22 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R23 2.65146 0.00001 0.00000 -0.00004 -0.00004 2.65142 R24 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R25 2.62904 -0.00001 0.00000 0.00003 0.00003 2.62908 R26 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R27 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 A1 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A2 2.12561 0.00000 0.00000 -0.00002 -0.00002 2.12560 A3 2.28242 0.00000 0.00000 0.00000 0.00000 2.28241 A4 1.90738 -0.00001 0.00000 -0.00001 -0.00001 1.90737 A5 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A6 2.12561 0.00000 0.00000 -0.00001 -0.00001 2.12560 A7 2.28242 0.00000 0.00000 -0.00001 -0.00001 2.28241 A8 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A9 2.09477 0.00000 0.00000 -0.00004 -0.00004 2.09473 A10 1.70813 0.00000 0.00000 0.00008 0.00008 1.70821 A11 2.21088 0.00000 0.00000 -0.00002 -0.00002 2.21086 A12 1.86996 0.00000 0.00000 0.00002 0.00002 1.86998 A13 1.56651 0.00000 0.00000 0.00001 0.00001 1.56653 A14 1.87618 0.00000 0.00000 0.00000 0.00000 1.87618 A15 2.09476 0.00000 0.00000 -0.00003 -0.00003 2.09473 A16 1.70813 0.00000 0.00000 0.00008 0.00008 1.70821 A17 2.21087 0.00000 0.00000 -0.00001 -0.00001 2.21086 A18 1.86997 0.00000 0.00000 0.00001 0.00001 1.86998 A19 1.56652 0.00000 0.00000 0.00000 0.00000 1.56653 A20 1.80167 0.00000 0.00000 -0.00001 -0.00001 1.80167 A21 1.80169 0.00000 0.00000 -0.00002 -0.00002 1.80167 A22 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A23 1.94089 0.00000 0.00000 -0.00007 -0.00007 1.94082 A24 1.90765 0.00000 0.00000 0.00006 0.00006 1.90771 A25 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A26 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A27 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A28 1.96826 0.00000 0.00000 -0.00001 -0.00001 1.96825 A29 1.90765 0.00000 0.00000 0.00006 0.00006 1.90771 A30 1.94089 0.00000 0.00000 -0.00006 -0.00006 1.94082 A31 1.86740 0.00000 0.00000 0.00001 0.00001 1.86741 A32 1.92924 0.00000 0.00000 -0.00002 -0.00002 1.92922 A33 1.84462 0.00000 0.00000 0.00003 0.00003 1.84465 A34 1.64597 0.00000 0.00000 0.00006 0.00006 1.64603 A35 1.72764 0.00000 0.00000 -0.00002 -0.00002 1.72762 A36 1.72159 0.00000 0.00000 0.00003 0.00003 1.72161 A37 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08744 A38 2.03548 0.00000 0.00000 -0.00001 -0.00001 2.03547 A39 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07636 A40 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 A41 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A42 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A43 2.06838 0.00000 0.00000 -0.00002 -0.00002 2.06836 A44 2.09052 0.00000 0.00000 0.00002 0.00002 2.09053 A45 2.09603 0.00000 0.00000 0.00000 0.00000 2.09603 A46 1.64596 0.00000 0.00000 0.00007 0.00007 1.64603 A47 1.72763 0.00000 0.00000 -0.00001 -0.00001 1.72762 A48 1.72158 0.00000 0.00000 0.00003 0.00003 1.72161 A49 2.08746 0.00000 0.00000 -0.00001 -0.00001 2.08744 A50 2.03548 0.00000 0.00000 -0.00001 -0.00001 2.03547 A51 2.07637 0.00000 0.00000 -0.00001 -0.00001 2.07636 A52 1.75913 0.00000 0.00000 -0.00001 -0.00001 1.75912 A53 1.75913 0.00000 0.00000 -0.00001 -0.00001 1.75912 D1 -0.15994 0.00001 0.00000 0.00016 0.00016 -0.15978 D2 2.98940 0.00000 0.00000 0.00008 0.00008 2.98948 D3 0.09678 0.00000 0.00000 -0.00010 -0.00010 0.09669 D4 2.79995 0.00000 0.00000 -0.00018 -0.00018 2.79976 D5 -1.83750 0.00000 0.00000 -0.00014 -0.00014 -1.83764 D6 -3.05351 0.00000 0.00000 -0.00001 -0.00001 -3.05352 D7 -0.35035 0.00000 0.00000 -0.00009 -0.00009 -0.35044 D8 1.29540 0.00000 0.00000 -0.00005 -0.00005 1.29535 D9 0.15994 -0.00001 0.00000 -0.00016 -0.00016 0.15978 D10 -2.98940 0.00000 0.00000 -0.00008 -0.00008 -2.98948 D11 -0.09678 0.00000 0.00000 0.00010 0.00010 -0.09669 D12 -2.79997 0.00000 0.00000 0.00021 0.00021 -2.79976 D13 1.83749 0.00000 0.00000 0.00015 0.00015 1.83764 D14 3.05351 0.00000 0.00000 0.00001 0.00001 3.05352 D15 0.35032 0.00000 0.00000 0.00012 0.00012 0.35044 D16 -1.29541 0.00000 0.00000 0.00006 0.00006 -1.29535 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -2.66553 0.00000 0.00000 0.00010 0.00010 -2.66543 D19 1.82084 0.00000 0.00000 0.00009 0.00009 1.82093 D20 2.66556 0.00000 0.00000 -0.00013 -0.00013 2.66543 D21 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D22 -1.79679 0.00000 0.00000 -0.00004 -0.00004 -1.79682 D23 -1.82083 0.00000 0.00000 -0.00010 -0.00010 -1.82093 D24 1.79682 0.00000 0.00000 0.00000 0.00000 1.79682 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 -2.36976 0.00000 0.00000 -0.00017 -0.00017 -2.36993 D27 1.30096 0.00000 0.00000 -0.00003 -0.00003 1.30092 D28 -0.64269 0.00000 0.00000 -0.00007 -0.00007 -0.64276 D29 -3.06625 0.00000 0.00000 -0.00001 -0.00001 -3.06626 D30 -0.95626 0.00000 0.00000 -0.00001 -0.00001 -0.95627 D31 1.16137 0.00000 0.00000 -0.00002 -0.00002 1.16135 D32 -1.12692 0.00000 0.00000 0.00003 0.00003 -1.12690 D33 0.98307 0.00000 0.00000 0.00003 0.00003 0.98309 D34 3.10069 0.00000 0.00000 0.00002 0.00002 3.10071 D35 1.11735 0.00000 0.00000 0.00002 0.00002 1.11737 D36 -3.05585 0.00000 0.00000 0.00002 0.00002 -3.05583 D37 -0.93822 0.00000 0.00000 0.00001 0.00001 -0.93821 D38 2.36978 0.00000 0.00000 0.00014 0.00014 2.36992 D39 -1.30097 0.00000 0.00000 0.00004 0.00004 -1.30092 D40 0.64270 0.00000 0.00000 0.00006 0.00006 0.64276 D41 3.06624 0.00000 0.00000 0.00002 0.00002 3.06626 D42 0.95625 0.00000 0.00000 0.00002 0.00002 0.95627 D43 -1.16137 0.00000 0.00000 0.00003 0.00003 -1.16135 D44 1.12691 0.00000 0.00000 -0.00001 -0.00001 1.12690 D45 -0.98308 0.00000 0.00000 -0.00001 -0.00001 -0.98309 D46 -3.10071 0.00000 0.00000 -0.00001 -0.00001 -3.10071 D47 -1.11736 0.00000 0.00000 -0.00001 -0.00001 -1.11737 D48 3.05584 0.00000 0.00000 -0.00001 -0.00001 3.05583 D49 0.93821 0.00000 0.00000 0.00000 0.00000 0.93821 D50 -0.32062 0.00000 0.00000 -0.00006 -0.00006 -0.32069 D51 0.32061 0.00000 0.00000 0.00008 0.00008 0.32069 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 2.07474 0.00000 0.00000 0.00005 0.00005 2.07478 D54 -2.17849 0.00000 0.00000 0.00008 0.00008 -2.17841 D55 2.17850 0.00000 0.00000 -0.00009 -0.00009 2.17841 D56 -2.02995 0.00000 0.00000 -0.00004 -0.00004 -2.02999 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 -2.07473 0.00000 0.00000 -0.00005 -0.00005 -2.07479 D59 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D60 2.02996 0.00000 0.00000 0.00003 0.00003 2.02999 D61 1.21091 0.00000 0.00000 -0.00004 -0.00004 1.21087 D62 -0.58471 0.00000 0.00000 -0.00006 -0.00006 -0.58477 D63 2.98946 0.00000 0.00000 0.00003 0.00003 2.98948 D64 -0.97393 0.00000 0.00000 0.00007 0.00007 -0.97386 D65 -2.76955 0.00001 0.00000 0.00004 0.00004 -2.76950 D66 0.80462 0.00000 0.00000 0.00014 0.00014 0.80475 D67 -2.97426 0.00000 0.00000 0.00004 0.00004 -2.97422 D68 1.51331 0.00000 0.00000 0.00001 0.00001 1.51332 D69 -1.19571 0.00000 0.00000 0.00011 0.00011 -1.19561 D70 -1.57487 0.00000 0.00000 -0.00007 -0.00007 -1.57494 D71 0.62540 0.00000 0.00000 -0.00015 -0.00015 0.62525 D72 2.64004 0.00000 0.00000 -0.00013 -0.00013 2.63991 D73 -1.21092 0.00000 0.00000 0.00005 0.00005 -1.21087 D74 0.58471 0.00000 0.00000 0.00007 0.00007 0.58477 D75 -2.98948 0.00000 0.00000 -0.00001 -0.00001 -2.98948 D76 2.97425 0.00000 0.00000 -0.00003 -0.00003 2.97422 D77 -1.51331 0.00000 0.00000 -0.00002 -0.00002 -1.51332 D78 1.19569 0.00000 0.00000 -0.00009 -0.00009 1.19561 D79 0.97392 0.00000 0.00000 -0.00005 -0.00005 0.97386 D80 2.76955 -0.00001 0.00000 -0.00004 -0.00004 2.76950 D81 -0.80464 0.00000 0.00000 -0.00012 -0.00012 -0.80475 D82 1.57489 0.00000 0.00000 0.00005 0.00005 1.57494 D83 -0.62537 0.00000 0.00000 0.00012 0.00012 -0.62525 D84 -2.64002 0.00000 0.00000 0.00011 0.00011 -2.63991 D85 1.13133 0.00000 0.00000 0.00000 0.00000 1.13133 D86 -1.75662 0.00000 0.00000 -0.00002 -0.00002 -1.75664 D87 -0.61770 0.00000 0.00000 -0.00006 -0.00006 -0.61776 D88 2.77753 0.00000 0.00000 -0.00008 -0.00008 2.77746 D89 2.96657 0.00000 0.00000 0.00002 0.00002 2.96659 D90 0.07862 0.00000 0.00000 0.00000 0.00000 0.07862 D91 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D92 -2.88877 0.00000 0.00000 -0.00001 -0.00001 -2.88878 D93 2.88878 0.00000 0.00000 0.00000 0.00000 2.88878 D94 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D95 -1.13133 0.00000 0.00000 0.00000 0.00000 -1.13133 D96 0.61769 0.00000 0.00000 0.00007 0.00007 0.61776 D97 -2.96656 0.00000 0.00000 -0.00002 -0.00002 -2.96659 D98 1.75663 0.00000 0.00000 0.00001 0.00001 1.75664 D99 -2.77754 0.00000 0.00000 0.00008 0.00008 -2.77746 D100 -0.07860 0.00000 0.00000 -0.00002 -0.00002 -0.07862 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000247 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-1.904531D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4795 -DE/DX = 0.0 ! ! R3 R(1,9) 1.2018 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4 -DE/DX = 0.0 ! ! R5 R(3,4) 1.4795 -DE/DX = 0.0 ! ! R6 R(3,8) 1.2018 -DE/DX = 0.0 ! ! R7 R(4,5) 1.394 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0817 -DE/DX = 0.0 ! ! R9 R(4,15) 2.2686 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0817 -DE/DX = 0.0 ! ! R11 R(5,12) 2.2686 -DE/DX = 0.0 ! ! R12 R(6,23) 2.3478 -DE/DX = 0.0 ! ! R13 R(7,16) 2.3478 -DE/DX = 0.0 ! ! R14 R(10,11) 1.5583 -DE/DX = 0.0 ! ! R15 R(10,15) 1.5151 -DE/DX = 0.0 ! ! R16 R(10,16) 1.0951 -DE/DX = 0.0 ! ! R17 R(10,22) 1.098 -DE/DX = 0.0 ! ! R18 R(11,12) 1.5151 -DE/DX = 0.0 ! ! R19 R(11,17) 1.098 -DE/DX = 0.0 ! ! R20 R(11,23) 1.0951 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3912 -DE/DX = 0.0 ! ! R22 R(12,18) 1.0875 -DE/DX = 0.0 ! ! R23 R(13,14) 1.4031 -DE/DX = 0.0 ! ! R24 R(13,19) 1.0867 -DE/DX = 0.0 ! ! R25 R(14,15) 1.3912 -DE/DX = 0.0 ! ! R26 R(14,20) 1.0867 -DE/DX = 0.0 ! ! R27 R(15,21) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.4368 -DE/DX = 0.0 ! ! A2 A(2,1,9) 121.7886 -DE/DX = 0.0 ! ! A3 A(5,1,9) 130.7728 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.2846 -DE/DX = 0.0 ! ! A5 A(2,3,4) 107.4368 -DE/DX = 0.0 ! ! A6 A(2,3,8) 121.7885 -DE/DX = 0.0 ! ! A7 A(4,3,8) 130.7729 -DE/DX = 0.0 ! ! A8 A(3,4,5) 107.4971 -DE/DX = 0.0 ! ! A9 A(3,4,7) 120.0212 -DE/DX = 0.0 ! ! A10 A(3,4,15) 97.8684 -DE/DX = 0.0 ! ! A11 A(5,4,7) 126.6739 -DE/DX = 0.0 ! ! A12 A(5,4,15) 107.1407 -DE/DX = 0.0 ! ! A13 A(7,4,15) 89.7545 -DE/DX = 0.0 ! ! A14 A(1,5,4) 107.497 -DE/DX = 0.0 ! ! A15 A(1,5,6) 120.021 -DE/DX = 0.0 ! ! A16 A(1,5,12) 97.8687 -DE/DX = 0.0 ! ! A17 A(4,5,6) 126.6735 -DE/DX = 0.0 ! ! A18 A(4,5,12) 107.1413 -DE/DX = 0.0 ! ! A19 A(6,5,12) 89.7551 -DE/DX = 0.0 ! ! A20 A(5,6,23) 103.2282 -DE/DX = 0.0 ! ! A21 A(4,7,16) 103.2292 -DE/DX = 0.0 ! ! A22 A(11,10,15) 112.773 -DE/DX = 0.0 ! ! A23 A(11,10,16) 111.2048 -DE/DX = 0.0 ! ! A24 A(11,10,22) 109.3004 -DE/DX = 0.0 ! ! A25 A(15,10,16) 110.5371 -DE/DX = 0.0 ! ! A26 A(15,10,22) 106.9941 -DE/DX = 0.0 ! ! A27 A(16,10,22) 105.6891 -DE/DX = 0.0 ! ! A28 A(10,11,12) 112.7729 -DE/DX = 0.0 ! ! A29 A(10,11,17) 109.3003 -DE/DX = 0.0 ! ! A30 A(10,11,23) 111.2047 -DE/DX = 0.0 ! ! A31 A(12,11,17) 106.9943 -DE/DX = 0.0 ! ! A32 A(12,11,23) 110.5372 -DE/DX = 0.0 ! ! A33 A(17,11,23) 105.6891 -DE/DX = 0.0 ! ! A34 A(5,12,11) 94.3071 -DE/DX = 0.0 ! ! A35 A(5,12,13) 98.9862 -DE/DX = 0.0 ! ! A36 A(5,12,18) 98.6396 -DE/DX = 0.0 ! ! A37 A(11,12,13) 119.6024 -DE/DX = 0.0 ! ! A38 A(11,12,18) 116.6243 -DE/DX = 0.0 ! ! A39 A(13,12,18) 118.9671 -DE/DX = 0.0 ! ! A40 A(12,13,14) 118.5093 -DE/DX = 0.0 ! ! A41 A(12,13,19) 120.0938 -DE/DX = 0.0 ! ! A42 A(14,13,19) 119.7778 -DE/DX = 0.0 ! ! A43 A(13,14,15) 118.5093 -DE/DX = 0.0 ! ! A44 A(13,14,20) 119.7779 -DE/DX = 0.0 ! ! A45 A(15,14,20) 120.0938 -DE/DX = 0.0 ! ! A46 A(4,15,10) 94.3067 -DE/DX = 0.0 ! ! A47 A(4,15,14) 98.9858 -DE/DX = 0.0 ! ! A48 A(4,15,21) 98.6395 -DE/DX = 0.0 ! ! A49 A(10,15,14) 119.6026 -DE/DX = 0.0 ! ! A50 A(10,15,21) 116.6244 -DE/DX = 0.0 ! ! A51 A(14,15,21) 118.9673 -DE/DX = 0.0 ! ! A52 A(7,16,10) 100.7905 -DE/DX = 0.0 ! ! A53 A(6,23,11) 100.7905 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -9.164 -DE/DX = 0.0 ! ! D2 D(9,1,2,3) 171.2801 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 5.5453 -DE/DX = 0.0 ! ! D4 D(2,1,5,6) 160.425 -DE/DX = 0.0 ! ! D5 D(2,1,5,12) -105.2808 -DE/DX = 0.0 ! ! D6 D(9,1,5,4) -174.9531 -DE/DX = 0.0 ! ! D7 D(9,1,5,6) -20.0734 -DE/DX = 0.0 ! ! D8 D(9,1,5,12) 74.2208 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 9.164 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -171.2801 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -5.5452 -DE/DX = 0.0 ! ! D12 D(2,3,4,7) -160.4264 -DE/DX = 0.0 ! ! D13 D(2,3,4,15) 105.2802 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) 174.9532 -DE/DX = 0.0 ! ! D15 D(8,3,4,7) 20.072 -DE/DX = 0.0 ! ! D16 D(8,3,4,15) -74.2214 -DE/DX = 0.0 ! ! D17 D(3,4,5,1) -0.0001 -DE/DX = 0.0 ! ! D18 D(3,4,5,6) -152.7237 -DE/DX = 0.0 ! ! D19 D(3,4,5,12) 104.3265 -DE/DX = 0.0 ! ! D20 D(7,4,5,1) 152.7251 -DE/DX = 0.0 ! ! D21 D(7,4,5,6) 0.0015 -DE/DX = 0.0 ! ! D22 D(7,4,5,12) -102.9484 -DE/DX = 0.0 ! ! D23 D(15,4,5,1) -104.3261 -DE/DX = 0.0 ! ! D24 D(15,4,5,6) 102.9503 -DE/DX = 0.0 ! ! D25 D(15,4,5,12) 0.0004 -DE/DX = 0.0 ! ! D26 D(3,4,7,16) -135.7772 -DE/DX = 0.0 ! ! D27 D(5,4,7,16) 74.5394 -DE/DX = 0.0 ! ! D28 D(15,4,7,16) -36.8235 -DE/DX = 0.0 ! ! D29 D(3,4,15,10) -175.6832 -DE/DX = 0.0 ! ! D30 D(3,4,15,14) -54.7897 -DE/DX = 0.0 ! ! D31 D(3,4,15,21) 66.5413 -DE/DX = 0.0 ! ! D32 D(5,4,15,10) -64.5678 -DE/DX = 0.0 ! ! D33 D(5,4,15,14) 56.3256 -DE/DX = 0.0 ! ! D34 D(5,4,15,21) 177.6567 -DE/DX = 0.0 ! ! D35 D(7,4,15,10) 64.0194 -DE/DX = 0.0 ! ! D36 D(7,4,15,14) -175.0871 -DE/DX = 0.0 ! ! D37 D(7,4,15,21) -53.7561 -DE/DX = 0.0 ! ! D38 D(1,5,6,23) 135.7785 -DE/DX = 0.0 ! ! D39 D(4,5,6,23) -74.5398 -DE/DX = 0.0 ! ! D40 D(12,5,6,23) 36.8241 -DE/DX = 0.0 ! ! D41 D(1,5,12,11) 175.6826 -DE/DX = 0.0 ! ! D42 D(1,5,12,13) 54.7891 -DE/DX = 0.0 ! ! D43 D(1,5,12,18) -66.5418 -DE/DX = 0.0 ! ! D44 D(4,5,12,11) 64.5671 -DE/DX = 0.0 ! ! D45 D(4,5,12,13) -56.3264 -DE/DX = 0.0 ! ! D46 D(4,5,12,18) -177.6573 -DE/DX = 0.0 ! ! D47 D(6,5,12,11) -64.02 -DE/DX = 0.0 ! ! D48 D(6,5,12,13) 175.0865 -DE/DX = 0.0 ! ! D49 D(6,5,12,18) 53.7555 -DE/DX = 0.0 ! ! D50 D(5,6,23,11) -18.3704 -DE/DX = 0.0 ! ! D51 D(4,7,16,10) 18.3693 -DE/DX = 0.0 ! ! D52 D(15,10,11,12) 0.0001 -DE/DX = 0.0 ! ! D53 D(15,10,11,17) 118.8737 -DE/DX = 0.0 ! ! D54 D(15,10,11,23) -124.8184 -DE/DX = 0.0 ! ! D55 D(16,10,11,12) 124.8186 -DE/DX = 0.0 ! ! D56 D(16,10,11,17) -116.3078 -DE/DX = 0.0 ! ! D57 D(16,10,11,23) 0.0001 -DE/DX = 0.0 ! ! D58 D(22,10,11,12) -118.8734 -DE/DX = 0.0 ! ! D59 D(22,10,11,17) 0.0002 -DE/DX = 0.0 ! ! D60 D(22,10,11,23) 116.3081 -DE/DX = 0.0 ! ! D61 D(11,10,15,4) 69.3799 -DE/DX = 0.0 ! ! D62 D(11,10,15,14) -33.5013 -DE/DX = 0.0 ! ! D63 D(11,10,15,21) 171.2833 -DE/DX = 0.0 ! ! D64 D(16,10,15,4) -55.8021 -DE/DX = 0.0 ! ! D65 D(16,10,15,14) -158.6834 -DE/DX = 0.0 ! ! D66 D(16,10,15,21) 46.1013 -DE/DX = 0.0 ! ! D67 D(22,10,15,4) -170.4126 -DE/DX = 0.0 ! ! D68 D(22,10,15,14) 86.7061 -DE/DX = 0.0 ! ! D69 D(22,10,15,21) -68.5092 -DE/DX = 0.0 ! ! D70 D(11,10,16,7) -90.2332 -DE/DX = 0.0 ! ! D71 D(15,10,16,7) 35.8326 -DE/DX = 0.0 ! ! D72 D(22,10,16,7) 151.2629 -DE/DX = 0.0 ! ! D73 D(10,11,12,5) -69.3806 -DE/DX = 0.0 ! ! D74 D(10,11,12,13) 33.5014 -DE/DX = 0.0 ! ! D75 D(10,11,12,18) -171.2844 -DE/DX = 0.0 ! ! D76 D(17,11,12,5) 170.4119 -DE/DX = 0.0 ! ! D77 D(17,11,12,13) -86.706 -DE/DX = 0.0 ! ! D78 D(17,11,12,18) 68.5082 -DE/DX = 0.0 ! ! D79 D(23,11,12,5) 55.8013 -DE/DX = 0.0 ! ! D80 D(23,11,12,13) 158.6833 -DE/DX = 0.0 ! ! D81 D(23,11,12,18) -46.1024 -DE/DX = 0.0 ! ! D82 D(10,11,23,6) 90.2345 -DE/DX = 0.0 ! ! D83 D(12,11,23,6) -35.8312 -DE/DX = 0.0 ! ! D84 D(17,11,23,6) -151.2618 -DE/DX = 0.0 ! ! D85 D(5,12,13,14) 64.8205 -DE/DX = 0.0 ! ! D86 D(5,12,13,19) -100.6468 -DE/DX = 0.0 ! ! D87 D(11,12,13,14) -35.3917 -DE/DX = 0.0 ! ! D88 D(11,12,13,19) 159.141 -DE/DX = 0.0 ! ! D89 D(18,12,13,14) 169.9719 -DE/DX = 0.0 ! ! D90 D(18,12,13,19) 4.5046 -DE/DX = 0.0 ! ! D91 D(12,13,14,15) 0.0005 -DE/DX = 0.0 ! ! D92 D(12,13,14,20) -165.5144 -DE/DX = 0.0 ! ! D93 D(19,13,14,15) 165.5149 -DE/DX = 0.0 ! ! D94 D(19,13,14,20) 0.0 -DE/DX = 0.0 ! ! D95 D(13,14,15,4) -64.8205 -DE/DX = 0.0 ! ! D96 D(13,14,15,10) 35.391 -DE/DX = 0.0 ! ! D97 D(13,14,15,21) -169.9716 -DE/DX = 0.0 ! ! D98 D(20,14,15,4) 100.6474 -DE/DX = 0.0 ! ! D99 D(20,14,15,10) -159.1412 -DE/DX = 0.0 ! ! D100 D(20,14,15,21) -4.5037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d)|C10H10O3|IR511|04- Dec-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,1.508597,-1.141794,-0.206655|O, 2.069518,0.000002,0.377922|C,1.508596,1.141798,-0.206661|C,0.38193,0.6 96977,-1.056161|C,0.381928,-0.696975,-1.056158|H,0.005603,-1.343004,-1 .837837|H,0.005589,1.34301,-1.837828|O,1.93682,2.24238,0.015947|O,1.93 6819,-2.242376,0.015956|C,-2.397406,0.779136,-0.580059|C,-2.3974,-0.77 9129,-0.580076|C,-1.310897,-1.365584,0.297985|C,-0.934055,-0.701557,1. 460991|C,-0.934055,0.701537,1.461002|C,-1.310907,1.365582,0.298012|H,- 2.323962,1.175258,-1.598388|H,-3.357016,-1.142057,-0.188807|H,-1.15810 6,-2.440263,0.232042|H,-0.428127,-1.241243,2.256995|H,-0.428128,1.2412 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IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 8 minutes 48.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 14:28:15 2013.