Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8336. 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 03-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Produc t Optimisation Endo PM6 2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.3906 0.77922 -0.80173 H -0.37212 1.23333 -1.81017 C -0.39064 -0.77942 -0.80152 H -0.37217 -1.23379 -1.80984 O -1.68333 -1.15231 -0.27699 O -1.68326 1.15233 -0.27729 C -2.28503 0.00011 0.3429 H -3.34926 0.0001 0.06901 H -2.06379 0.00024 1.42013 C 0.64919 -0.67049 1.46571 C 0.76543 -1.30238 0.09442 C 0.76551 1.30237 0.09406 C 0.64923 0.67086 1.46553 H 0.57568 -1.30926 2.33119 H 0.74865 -2.40844 0.14032 H 0.7488 2.40844 0.13966 H 0.57576 1.30988 2.33083 C 2.07847 0.77314 -0.54826 H 2.94294 1.15581 0.02276 H 2.18923 1.16511 -1.57303 C 2.07842 -0.77341 -0.54805 H 2.94287 -1.15597 0.02308 H 2.18916 -1.16567 -1.57271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1061 estimate D2E/DX2 ! ! R2 R(1,3) 1.5586 estimate D2E/DX2 ! ! R3 R(1,6) 1.444 estimate D2E/DX2 ! ! R4 R(1,12) 1.5533 estimate D2E/DX2 ! ! R5 R(3,4) 1.1061 estimate D2E/DX2 ! ! R6 R(3,5) 1.444 estimate D2E/DX2 ! ! R7 R(3,11) 1.5533 estimate D2E/DX2 ! ! R8 R(5,7) 1.4403 estimate D2E/DX2 ! ! R9 R(6,7) 1.4403 estimate D2E/DX2 ! ! R10 R(7,8) 1.0989 estimate D2E/DX2 ! ! R11 R(7,9) 1.0997 estimate D2E/DX2 ! ! R12 R(10,11) 1.5143 estimate D2E/DX2 ! ! R13 R(10,13) 1.3414 estimate D2E/DX2 ! ! R14 R(10,14) 1.0782 estimate D2E/DX2 ! ! R15 R(11,15) 1.1071 estimate D2E/DX2 ! ! R16 R(11,21) 1.5545 estimate D2E/DX2 ! ! R17 R(12,13) 1.5143 estimate D2E/DX2 ! ! R18 R(12,16) 1.1071 estimate D2E/DX2 ! ! R19 R(12,18) 1.5545 estimate D2E/DX2 ! ! R20 R(13,17) 1.0782 estimate D2E/DX2 ! ! R21 R(18,19) 1.1045 estimate D2E/DX2 ! ! R22 R(18,20) 1.1028 estimate D2E/DX2 ! ! R23 R(18,21) 1.5466 estimate D2E/DX2 ! ! R24 R(21,22) 1.1045 estimate D2E/DX2 ! ! R25 R(21,23) 1.1028 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.2465 estimate D2E/DX2 ! ! A2 A(2,1,6) 103.8859 estimate D2E/DX2 ! ! A3 A(2,1,12) 112.0285 estimate D2E/DX2 ! ! A4 A(3,1,6) 104.9696 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.6785 estimate D2E/DX2 ! ! A6 A(6,1,12) 111.7039 estimate D2E/DX2 ! ! A7 A(1,3,4) 114.2466 estimate D2E/DX2 ! ! A8 A(1,3,5) 104.9696 estimate D2E/DX2 ! ! A9 A(1,3,11) 109.6784 estimate D2E/DX2 ! ! A10 A(4,3,5) 103.8858 estimate D2E/DX2 ! ! A11 A(4,3,11) 112.0285 estimate D2E/DX2 ! ! A12 A(5,3,11) 111.704 estimate D2E/DX2 ! ! A13 A(3,5,7) 108.8869 estimate D2E/DX2 ! ! A14 A(1,6,7) 108.887 estimate D2E/DX2 ! ! A15 A(5,7,6) 106.274 estimate D2E/DX2 ! ! A16 A(5,7,8) 107.2963 estimate D2E/DX2 ! ! A17 A(5,7,9) 109.7335 estimate D2E/DX2 ! ! A18 A(6,7,8) 107.2963 estimate D2E/DX2 ! ! A19 A(6,7,9) 109.7334 estimate D2E/DX2 ! ! A20 A(8,7,9) 116.0388 estimate D2E/DX2 ! ! A21 A(11,10,13) 114.6543 estimate D2E/DX2 ! ! A22 A(11,10,14) 119.0068 estimate D2E/DX2 ! ! A23 A(13,10,14) 126.3389 estimate D2E/DX2 ! ! A24 A(3,11,10) 108.9469 estimate D2E/DX2 ! ! A25 A(3,11,15) 110.4255 estimate D2E/DX2 ! ! A26 A(3,11,21) 106.0026 estimate D2E/DX2 ! ! A27 A(10,11,15) 112.2195 estimate D2E/DX2 ! ! A28 A(10,11,21) 107.2834 estimate D2E/DX2 ! ! A29 A(15,11,21) 111.7086 estimate D2E/DX2 ! ! A30 A(1,12,13) 108.9467 estimate D2E/DX2 ! ! A31 A(1,12,16) 110.4255 estimate D2E/DX2 ! ! A32 A(1,12,18) 106.0028 estimate D2E/DX2 ! ! A33 A(13,12,16) 112.2195 estimate D2E/DX2 ! ! A34 A(13,12,18) 107.2834 estimate D2E/DX2 ! ! A35 A(16,12,18) 111.7086 estimate D2E/DX2 ! ! A36 A(10,13,12) 114.6543 estimate D2E/DX2 ! ! A37 A(10,13,17) 126.3389 estimate D2E/DX2 ! ! A38 A(12,13,17) 119.0068 estimate D2E/DX2 ! ! A39 A(12,18,19) 109.2386 estimate D2E/DX2 ! ! A40 A(12,18,20) 110.3528 estimate D2E/DX2 ! ! A41 A(12,18,21) 109.8991 estimate D2E/DX2 ! ! A42 A(19,18,20) 106.1816 estimate D2E/DX2 ! ! A43 A(19,18,21) 110.269 estimate D2E/DX2 ! ! A44 A(20,18,21) 110.829 estimate D2E/DX2 ! ! A45 A(11,21,18) 109.899 estimate D2E/DX2 ! ! A46 A(11,21,22) 109.2386 estimate D2E/DX2 ! ! A47 A(11,21,23) 110.3528 estimate D2E/DX2 ! ! A48 A(18,21,22) 110.269 estimate D2E/DX2 ! ! A49 A(18,21,23) 110.829 estimate D2E/DX2 ! ! A50 A(22,21,23) 106.1816 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0005 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -113.1332 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 126.7232 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 113.1343 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 0.0006 estimate D2E/DX2 ! ! D6 D(6,1,3,11) -120.1429 estimate D2E/DX2 ! ! D7 D(12,1,3,4) -126.7222 estimate D2E/DX2 ! ! D8 D(12,1,3,5) 120.1441 estimate D2E/DX2 ! ! D9 D(12,1,3,11) 0.0005 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 135.0728 estimate D2E/DX2 ! ! D11 D(3,1,6,7) 14.8087 estimate D2E/DX2 ! ! D12 D(12,1,6,7) -103.9808 estimate D2E/DX2 ! ! D13 D(2,1,12,13) 178.2742 estimate D2E/DX2 ! ! D14 D(2,1,12,16) 54.5991 estimate D2E/DX2 ! ! D15 D(2,1,12,18) -66.5603 estimate D2E/DX2 ! ! D16 D(3,1,12,13) -53.7608 estimate D2E/DX2 ! ! D17 D(3,1,12,16) -177.436 estimate D2E/DX2 ! ! D18 D(3,1,12,18) 61.4047 estimate D2E/DX2 ! ! D19 D(6,1,12,13) 62.1904 estimate D2E/DX2 ! ! D20 D(6,1,12,16) -61.4847 estimate D2E/DX2 ! ! D21 D(6,1,12,18) 177.3559 estimate D2E/DX2 ! ! D22 D(1,3,5,7) -14.8097 estimate D2E/DX2 ! ! D23 D(4,3,5,7) -135.0738 estimate D2E/DX2 ! ! D24 D(11,3,5,7) 103.9798 estimate D2E/DX2 ! ! D25 D(1,3,11,10) 53.76 estimate D2E/DX2 ! ! D26 D(1,3,11,15) 177.4353 estimate D2E/DX2 ! ! D27 D(1,3,11,21) -61.4055 estimate D2E/DX2 ! ! D28 D(4,3,11,10) -178.2749 estimate D2E/DX2 ! ! D29 D(4,3,11,15) -54.5996 estimate D2E/DX2 ! ! D30 D(4,3,11,21) 66.5596 estimate D2E/DX2 ! ! D31 D(5,3,11,10) -62.1912 estimate D2E/DX2 ! ! D32 D(5,3,11,15) 61.4841 estimate D2E/DX2 ! ! D33 D(5,3,11,21) -177.3567 estimate D2E/DX2 ! ! D34 D(3,5,7,6) 24.3062 estimate D2E/DX2 ! ! D35 D(3,5,7,8) 138.8442 estimate D2E/DX2 ! ! D36 D(3,5,7,9) -94.2747 estimate D2E/DX2 ! ! D37 D(1,6,7,5) -24.3058 estimate D2E/DX2 ! ! D38 D(1,6,7,8) -138.8438 estimate D2E/DX2 ! ! D39 D(1,6,7,9) 94.2752 estimate D2E/DX2 ! ! D40 D(13,10,11,3) -56.6806 estimate D2E/DX2 ! ! D41 D(13,10,11,15) -179.2832 estimate D2E/DX2 ! ! D42 D(13,10,11,21) 57.6543 estimate D2E/DX2 ! ! D43 D(14,10,11,3) 123.3121 estimate D2E/DX2 ! ! D44 D(14,10,11,15) 0.7095 estimate D2E/DX2 ! ! D45 D(14,10,11,21) -122.3529 estimate D2E/DX2 ! ! D46 D(11,10,13,12) 0.0002 estimate D2E/DX2 ! ! D47 D(11,10,13,17) 179.992 estimate D2E/DX2 ! ! D48 D(14,10,13,12) -179.992 estimate D2E/DX2 ! ! D49 D(14,10,13,17) -0.0001 estimate D2E/DX2 ! ! D50 D(3,11,21,18) 61.5511 estimate D2E/DX2 ! ! D51 D(3,11,21,22) -177.3481 estimate D2E/DX2 ! ! D52 D(3,11,21,23) -60.9706 estimate D2E/DX2 ! ! D53 D(10,11,21,18) -54.7437 estimate D2E/DX2 ! ! D54 D(10,11,21,22) 66.3571 estimate D2E/DX2 ! ! D55 D(10,11,21,23) -177.2653 estimate D2E/DX2 ! ! D56 D(15,11,21,18) -178.1207 estimate D2E/DX2 ! ! D57 D(15,11,21,22) -57.0199 estimate D2E/DX2 ! ! D58 D(15,11,21,23) 59.3576 estimate D2E/DX2 ! ! D59 D(1,12,13,10) 56.6806 estimate D2E/DX2 ! ! D60 D(1,12,13,17) -123.3119 estimate D2E/DX2 ! ! D61 D(16,12,13,10) 179.2831 estimate D2E/DX2 ! ! D62 D(16,12,13,17) -0.7094 estimate D2E/DX2 ! ! D63 D(18,12,13,10) -57.6545 estimate D2E/DX2 ! ! D64 D(18,12,13,17) 122.353 estimate D2E/DX2 ! ! D65 D(1,12,18,19) 177.3481 estimate D2E/DX2 ! ! D66 D(1,12,18,20) 60.9706 estimate D2E/DX2 ! ! D67 D(1,12,18,21) -61.5511 estimate D2E/DX2 ! ! D68 D(13,12,18,19) -66.3573 estimate D2E/DX2 ! ! D69 D(13,12,18,20) 177.2652 estimate D2E/DX2 ! ! D70 D(13,12,18,21) 54.7435 estimate D2E/DX2 ! ! D71 D(16,12,18,19) 57.0197 estimate D2E/DX2 ! ! D72 D(16,12,18,20) -59.3578 estimate D2E/DX2 ! ! D73 D(16,12,18,21) 178.1205 estimate D2E/DX2 ! ! D74 D(12,18,21,11) 0.0001 estimate D2E/DX2 ! ! D75 D(12,18,21,22) -120.4797 estimate D2E/DX2 ! ! D76 D(12,18,21,23) 122.2397 estimate D2E/DX2 ! ! D77 D(19,18,21,11) 120.4799 estimate D2E/DX2 ! ! D78 D(19,18,21,22) 0.0001 estimate D2E/DX2 ! ! D79 D(19,18,21,23) -117.2805 estimate D2E/DX2 ! ! D80 D(20,18,21,11) -122.2394 estimate D2E/DX2 ! ! D81 D(20,18,21,22) 117.2807 estimate D2E/DX2 ! ! D82 D(20,18,21,23) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390598 0.779222 -0.801728 2 1 0 -0.372115 1.233330 -1.810165 3 6 0 -0.390640 -0.779415 -0.801520 4 1 0 -0.372173 -1.233794 -1.809835 5 8 0 -1.683328 -1.152313 -0.276993 6 8 0 -1.683260 1.152330 -0.277287 7 6 0 -2.285034 0.000105 0.342899 8 1 0 -3.349257 0.000101 0.069010 9 1 0 -2.063788 0.000237 1.420126 10 6 0 0.649186 -0.670493 1.465711 11 6 0 0.765434 -1.302383 0.094419 12 6 0 0.765512 1.302368 0.094060 13 6 0 0.649228 0.670863 1.465527 14 1 0 0.575677 -1.309262 2.331192 15 1 0 0.748653 -2.408440 0.140320 16 1 0 0.748798 2.408439 0.139657 17 1 0 0.575757 1.309875 2.330832 18 6 0 2.078465 0.773140 -0.548263 19 1 0 2.942940 1.155808 0.022756 20 1 0 2.189225 1.165111 -1.573031 21 6 0 2.078420 -0.773411 -0.548048 22 1 0 2.942872 -1.155971 0.023079 23 1 0 2.189159 -1.165673 -1.572707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106120 0.000000 3 C 1.558637 2.251411 0.000000 4 H 2.251411 2.467124 1.106120 0.000000 5 O 2.382714 3.124290 1.444030 2.018755 0.000000 6 O 1.444030 2.018756 2.382714 3.124298 2.304643 7 C 2.346504 3.133016 2.346503 3.133019 1.440272 8 H 3.181018 3.730352 3.181019 3.730360 2.055017 9 H 2.888428 3.849293 2.888424 3.849291 2.086465 10 C 2.885152 3.924151 2.496686 3.477022 2.951235 11 C 2.544124 3.369169 1.553290 2.219243 2.481311 12 C 1.553289 2.219242 2.544125 3.369163 3.487113 13 C 2.496683 3.477020 2.885158 3.924153 3.435282 14 H 3.887241 4.951154 3.320902 4.248790 3.454036 15 H 3.513764 4.280538 2.199721 2.537548 2.768851 16 H 2.199722 2.537545 3.513765 4.280532 4.332181 17 H 3.320898 4.248785 3.887246 4.951156 4.238701 18 C 2.482046 2.794551 2.927635 3.409542 4.234624 19 H 3.454572 3.788826 3.941735 4.478679 5.178767 20 H 2.720166 2.573198 3.321463 3.517326 4.695406 21 C 2.927639 3.409556 2.482044 2.794542 3.790486 22 H 3.941738 4.478692 3.454571 3.788820 4.635923 23 H 3.321471 3.517346 2.720163 2.573187 4.083529 6 7 8 9 10 6 O 0.000000 7 C 1.440273 0.000000 8 H 2.055018 1.098902 0.000000 9 H 2.086464 1.099713 1.864925 0.000000 10 C 3.435263 3.212484 4.288125 2.795029 0.000000 11 C 3.487102 3.326195 4.315993 3.385087 1.514345 12 C 2.481309 3.326205 4.315999 3.385105 2.405647 13 C 2.951222 3.212492 4.288131 2.795041 1.341356 14 H 4.238678 3.721749 4.715613 3.084089 1.078187 15 H 4.332168 3.878838 4.753843 3.917838 2.187925 16 H 2.768855 3.878855 4.753855 3.917866 3.353828 17 H 3.454021 3.721760 4.715621 3.084110 2.162333 18 C 3.790487 4.520163 5.517135 4.650827 2.860595 19 H 4.635921 5.363754 6.397620 5.324971 3.267844 20 H 4.083535 5.004700 5.893075 5.329544 3.869769 21 C 4.234622 4.520160 5.517133 4.650820 2.471543 22 H 5.178761 5.363748 6.397617 5.324960 2.752793 23 H 4.695411 5.004697 5.893074 5.329536 3.442195 11 12 13 14 15 11 C 0.000000 12 C 2.604751 0.000000 13 C 2.405648 1.514345 0.000000 14 H 2.244818 3.444040 2.162332 0.000000 15 H 1.107136 3.711135 3.353829 2.457241 0.000000 16 H 3.711135 1.107137 2.187925 4.319039 4.816879 17 H 3.444040 2.244819 1.078187 2.619137 4.319040 18 C 2.538678 1.554512 2.471544 3.858242 3.516390 19 H 3.284718 2.183519 2.752794 4.124243 4.187192 20 H 3.300924 2.196586 3.442195 4.895816 4.216763 21 C 1.554512 2.538679 2.860595 3.291716 2.217082 22 H 2.183521 3.284717 3.267840 3.309758 2.529233 23 H 2.196586 3.300926 3.869770 4.226626 2.560076 16 17 18 19 20 16 H 0.000000 17 H 2.457241 0.000000 18 C 2.217082 3.291717 0.000000 19 H 2.529231 3.309759 1.104452 0.000000 20 H 2.560077 4.226628 1.102750 1.764854 0.000000 21 C 3.516391 3.858241 1.546551 2.189771 2.195617 22 H 4.187191 4.124240 2.189772 2.311779 2.915986 23 H 4.216765 4.895817 2.195617 2.915984 2.330784 21 22 23 21 C 0.000000 22 H 1.104453 0.000000 23 H 1.102751 1.764854 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427909 -0.779315 -0.801729 2 1 0 0.405060 -1.233552 -1.810019 3 6 0 0.427910 0.779323 -0.801721 4 1 0 0.405053 1.233572 -1.810004 5 8 0 1.722853 1.152321 -0.282858 6 8 0 1.722845 -1.152322 -0.282858 7 6 0 2.327275 -0.000001 0.334563 8 1 0 3.390299 -0.000005 0.056056 9 1 0 2.110708 -0.000002 1.412740 10 6 0 -0.602061 0.670663 1.470017 11 6 0 -0.724278 1.302375 0.099162 12 6 0 -0.724287 -1.302376 0.099136 13 6 0 -0.602067 -0.670693 1.470005 14 1 0 -0.524812 1.309545 2.335089 15 1 0 -0.707327 2.408438 0.144848 16 1 0 -0.707346 -2.408441 0.144801 17 1 0 -0.524823 -1.309592 2.335064 18 6 0 -2.040031 -0.773265 -0.537549 19 1 0 -2.902008 -1.155883 0.037267 20 1 0 -2.155228 -1.165370 -1.561776 21 6 0 -2.040026 0.773286 -0.537531 22 1 0 -2.902001 1.155896 0.037294 23 1 0 -2.155223 1.165414 -1.561750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267701 1.1685133 1.0611518 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9883213414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056307990 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9970 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16087 -1.10565 -1.04401 -0.96513 -0.96060 Alpha occ. eigenvalues -- -0.95214 -0.85726 -0.80242 -0.77610 -0.76452 Alpha occ. eigenvalues -- -0.66408 -0.63919 -0.63756 -0.61710 -0.58682 Alpha occ. eigenvalues -- -0.55831 -0.53877 -0.51919 -0.51495 -0.50929 Alpha occ. eigenvalues -- -0.48823 -0.48545 -0.47210 -0.46955 -0.44220 Alpha occ. eigenvalues -- -0.41846 -0.41592 -0.38062 -0.37890 -0.35036 Alpha virt. eigenvalues -- 0.03703 0.06154 0.08177 0.11362 0.12288 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13586 0.14174 0.14837 Alpha virt. eigenvalues -- 0.15502 0.16502 0.17156 0.19036 0.19105 Alpha virt. eigenvalues -- 0.19564 0.20017 0.20334 0.20883 0.20983 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22496 0.22706 0.22744 Alpha virt. eigenvalues -- 0.23015 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.899112 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862706 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899112 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862706 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.483917 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483918 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.773298 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865739 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.883922 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.159088 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.122502 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122502 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.159086 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854599 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858974 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858974 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854599 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271158 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.858614 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867850 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.271158 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858614 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867850 Mulliken charges: 1 1 C 0.100888 2 H 0.137294 3 C 0.100888 4 H 0.137294 5 O -0.483917 6 O -0.483918 7 C 0.226702 8 H 0.134261 9 H 0.116078 10 C -0.159088 11 C -0.122502 12 C -0.122502 13 C -0.159086 14 H 0.145401 15 H 0.141026 16 H 0.141026 17 H 0.145401 18 C -0.271158 19 H 0.141386 20 H 0.132150 21 C -0.271158 22 H 0.141386 23 H 0.132150 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238182 3 C 0.238182 5 O -0.483917 6 O -0.483918 7 C 0.477041 10 C -0.013688 11 C 0.018524 12 C 0.018524 13 C -0.013686 18 C 0.002378 21 C 0.002378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2730 Y= 0.0000 Z= -0.0429 Tot= 2.2734 N-N= 3.879883213414D+02 E-N=-6.995788550745D+02 KE=-3.767440929345D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032311 0.000007971 -0.000035539 2 1 0.000004025 -0.000003652 -0.000000859 3 6 -0.000032616 -0.000008049 -0.000035068 4 1 0.000004115 0.000003628 -0.000000925 5 8 -0.000125793 0.000215680 0.000146656 6 8 -0.000126226 -0.000215488 0.000146567 7 6 0.000048553 0.000000104 0.000033450 8 1 0.000384768 0.000000026 0.000094696 9 1 -0.000056809 -0.000000071 -0.000373266 10 6 -0.000015403 -0.000007448 -0.000003207 11 6 -0.000013993 -0.000001222 -0.000009948 12 6 -0.000014082 0.000001251 -0.000009183 13 6 -0.000015656 0.000007534 -0.000003538 14 1 -0.000001761 0.000000719 -0.000002426 15 1 -0.000000593 0.000000518 -0.000000533 16 1 -0.000000608 -0.000000733 -0.000000634 17 1 -0.000001679 -0.000000817 -0.000002507 18 6 0.000000598 0.000001488 0.000021538 19 1 -0.000003469 -0.000000697 0.000001616 20 1 0.000000933 -0.000000843 0.000004974 21 6 0.000000739 -0.000001500 0.000021584 22 1 -0.000003701 0.000000780 0.000001527 23 1 0.000000970 0.000000821 0.000005025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000384768 RMS 0.000083212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396227 RMS 0.000057366 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00621 0.01207 0.01314 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03987 0.04480 0.04522 0.04906 0.04912 Eigenvalues --- 0.04916 0.05036 0.05514 0.06867 0.07306 Eigenvalues --- 0.07635 0.07751 0.07843 0.07857 0.08365 Eigenvalues --- 0.08526 0.08780 0.09458 0.10152 0.10228 Eigenvalues --- 0.11378 0.11856 0.12319 0.16000 0.16000 Eigenvalues --- 0.16729 0.18436 0.20530 0.23540 0.24177 Eigenvalues --- 0.25529 0.25752 0.27097 0.27425 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33194 0.33195 0.33380 0.33380 0.33714 Eigenvalues --- 0.33804 0.35838 0.36012 0.36214 0.36214 Eigenvalues --- 0.38973 0.39092 0.50960 RFO step: Lambda=-2.22418101D-06 EMin= 3.63877868D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00118264 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 R2 2.94540 -0.00005 0.00000 0.00007 0.00007 2.94547 R3 2.72882 -0.00006 0.00000 -0.00011 -0.00011 2.72871 R4 2.93529 -0.00002 0.00000 -0.00006 -0.00006 2.93523 R5 2.09026 0.00000 0.00000 0.00000 0.00000 2.09026 R6 2.72882 -0.00006 0.00000 -0.00011 -0.00011 2.72871 R7 2.93529 -0.00002 0.00000 -0.00006 -0.00006 2.93523 R8 2.72172 -0.00026 0.00000 -0.00079 -0.00079 2.72093 R9 2.72172 -0.00026 0.00000 -0.00079 -0.00079 2.72093 R10 2.07662 -0.00040 0.00000 -0.00117 -0.00117 2.07545 R11 2.07816 -0.00038 0.00000 -0.00112 -0.00112 2.07704 R12 2.86170 -0.00001 0.00000 0.00000 0.00000 2.86170 R13 2.53480 -0.00001 0.00000 0.00003 0.00003 2.53483 R14 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R15 2.09218 0.00000 0.00000 0.00000 0.00000 2.09218 R16 2.93760 -0.00001 0.00000 -0.00007 -0.00007 2.93754 R17 2.86170 -0.00001 0.00000 0.00000 0.00000 2.86170 R18 2.09219 0.00000 0.00000 0.00000 0.00000 2.09218 R19 2.93760 -0.00001 0.00000 -0.00007 -0.00007 2.93754 R20 2.03748 0.00000 0.00000 -0.00001 -0.00001 2.03747 R21 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08711 R22 2.08390 0.00000 0.00000 -0.00001 -0.00001 2.08388 R23 2.92256 0.00002 0.00000 -0.00005 -0.00005 2.92251 R24 2.08711 0.00000 0.00000 -0.00001 -0.00001 2.08711 R25 2.08390 0.00000 0.00000 -0.00001 -0.00001 2.08388 A1 1.99398 -0.00001 0.00000 0.00018 0.00018 1.99416 A2 1.81315 0.00004 0.00000 0.00034 0.00034 1.81349 A3 1.95527 0.00002 0.00000 0.00034 0.00034 1.95560 A4 1.83207 -0.00002 0.00000 -0.00018 -0.00018 1.83188 A5 1.91425 0.00001 0.00000 -0.00001 -0.00001 1.91424 A6 1.94960 -0.00004 0.00000 -0.00073 -0.00073 1.94887 A7 1.99398 -0.00001 0.00000 0.00018 0.00018 1.99416 A8 1.83207 -0.00002 0.00000 -0.00018 -0.00018 1.83188 A9 1.91425 0.00001 0.00000 -0.00001 -0.00001 1.91424 A10 1.81315 0.00004 0.00000 0.00034 0.00034 1.81349 A11 1.95527 0.00002 0.00000 0.00033 0.00033 1.95560 A12 1.94960 -0.00004 0.00000 -0.00073 -0.00073 1.94887 A13 1.90044 -0.00006 0.00000 -0.00032 -0.00032 1.90011 A14 1.90044 -0.00006 0.00000 -0.00032 -0.00032 1.90011 A15 1.85483 0.00014 0.00000 0.00019 0.00019 1.85502 A16 1.87267 -0.00005 0.00000 -0.00016 -0.00016 1.87252 A17 1.91521 -0.00002 0.00000 0.00002 0.00002 1.91523 A18 1.87267 -0.00005 0.00000 -0.00016 -0.00016 1.87252 A19 1.91521 -0.00002 0.00000 0.00002 0.00002 1.91523 A20 2.02526 0.00001 0.00000 0.00008 0.00008 2.02534 A21 2.00110 0.00000 0.00000 -0.00001 -0.00001 2.00109 A22 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A23 2.20503 0.00000 0.00000 0.00001 0.00001 2.20504 A24 1.90148 -0.00002 0.00000 -0.00027 -0.00027 1.90121 A25 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A26 1.85009 0.00002 0.00000 0.00033 0.00033 1.85042 A27 1.95860 0.00000 0.00000 -0.00001 -0.00001 1.95859 A28 1.87245 0.00000 0.00000 -0.00003 -0.00003 1.87242 A29 1.94968 0.00001 0.00000 0.00001 0.00001 1.94969 A30 1.90148 -0.00002 0.00000 -0.00027 -0.00027 1.90121 A31 1.92729 0.00000 0.00000 -0.00001 -0.00001 1.92728 A32 1.85010 0.00002 0.00000 0.00033 0.00033 1.85043 A33 1.95860 0.00000 0.00000 -0.00001 -0.00001 1.95859 A34 1.87245 0.00000 0.00000 -0.00003 -0.00003 1.87242 A35 1.94968 0.00001 0.00000 0.00001 0.00001 1.94969 A36 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00109 A37 2.20503 0.00000 0.00000 0.00001 0.00001 2.20504 A38 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A39 1.90657 0.00000 0.00000 -0.00004 -0.00004 1.90653 A40 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A41 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A42 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 A43 1.92456 0.00001 0.00000 -0.00002 -0.00002 1.92454 A44 1.93433 0.00000 0.00000 0.00002 0.00002 1.93435 A45 1.91810 0.00000 0.00000 0.00002 0.00002 1.91812 A46 1.90657 0.00000 0.00000 -0.00004 -0.00004 1.90653 A47 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A48 1.92456 0.00001 0.00000 -0.00002 -0.00002 1.92454 A49 1.93433 0.00000 0.00000 0.00002 0.00002 1.93435 A50 1.85322 0.00000 0.00000 0.00000 0.00000 1.85322 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -1.97455 -0.00003 0.00000 -0.00039 -0.00039 -1.97494 D3 2.21174 0.00002 0.00000 0.00058 0.00058 2.21232 D4 1.97457 0.00003 0.00000 0.00038 0.00038 1.97494 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -2.09689 0.00005 0.00000 0.00096 0.00096 -2.09593 D7 -2.21172 -0.00002 0.00000 -0.00059 -0.00059 -2.21231 D8 2.09691 -0.00005 0.00000 -0.00097 -0.00097 2.09594 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 2.35747 0.00000 0.00000 0.00122 0.00122 2.35868 D11 0.25846 0.00000 0.00000 0.00094 0.00094 0.25940 D12 -1.81481 0.00002 0.00000 0.00144 0.00144 -1.81337 D13 3.11147 -0.00001 0.00000 -0.00069 -0.00069 3.11078 D14 0.95293 0.00000 0.00000 -0.00048 -0.00048 0.95245 D15 -1.16170 -0.00002 0.00000 -0.00069 -0.00069 -1.16238 D16 -0.93830 0.00000 0.00000 -0.00020 -0.00020 -0.93850 D17 -3.09684 0.00001 0.00000 0.00001 0.00001 -3.09683 D18 1.07171 -0.00001 0.00000 -0.00020 -0.00020 1.07152 D19 1.08543 -0.00005 0.00000 -0.00086 -0.00086 1.08457 D20 -1.07311 -0.00003 0.00000 -0.00065 -0.00065 -1.07376 D21 3.09544 -0.00005 0.00000 -0.00086 -0.00086 3.09459 D22 -0.25848 0.00000 0.00000 -0.00093 -0.00093 -0.25941 D23 -2.35748 0.00000 0.00000 -0.00121 -0.00121 -2.35869 D24 1.81479 -0.00002 0.00000 -0.00143 -0.00143 1.81336 D25 0.93829 0.00000 0.00000 0.00021 0.00021 0.93850 D26 3.09683 -0.00001 0.00000 0.00000 0.00000 3.09683 D27 -1.07173 0.00001 0.00000 0.00021 0.00021 -1.07152 D28 -3.11148 0.00001 0.00000 0.00070 0.00070 -3.11079 D29 -0.95294 0.00000 0.00000 0.00049 0.00049 -0.95245 D30 1.16168 0.00002 0.00000 0.00070 0.00070 1.16238 D31 -1.08544 0.00005 0.00000 0.00087 0.00087 -1.08457 D32 1.07310 0.00003 0.00000 0.00066 0.00066 1.07376 D33 -3.09546 0.00005 0.00000 0.00087 0.00087 -3.09459 D34 0.42422 0.00004 0.00000 0.00168 0.00168 0.42590 D35 2.42329 0.00003 0.00000 0.00152 0.00152 2.42481 D36 -1.64540 0.00000 0.00000 0.00153 0.00153 -1.64388 D37 -0.42422 -0.00004 0.00000 -0.00168 -0.00168 -0.42590 D38 -2.42328 -0.00003 0.00000 -0.00152 -0.00152 -2.42481 D39 1.64541 0.00000 0.00000 -0.00153 -0.00153 1.64388 D40 -0.98926 0.00000 0.00000 -0.00022 -0.00022 -0.98949 D41 -3.12908 0.00001 0.00000 -0.00001 -0.00001 -3.12909 D42 1.00626 0.00001 0.00000 0.00001 0.00001 1.00627 D43 2.15220 -0.00001 0.00000 -0.00027 -0.00027 2.15194 D44 0.01238 0.00001 0.00000 -0.00005 -0.00005 0.01233 D45 -2.13546 0.00000 0.00000 -0.00003 -0.00003 -2.13550 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14145 0.00000 0.00000 -0.00005 -0.00005 3.14141 D48 -3.14145 0.00000 0.00000 0.00004 0.00004 -3.14141 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.07427 -0.00002 0.00000 -0.00019 -0.00019 1.07408 D51 -3.09531 -0.00001 0.00000 -0.00023 -0.00023 -3.09553 D52 -1.06414 -0.00001 0.00000 -0.00024 -0.00024 -1.06437 D53 -0.95546 0.00000 0.00000 -0.00002 -0.00002 -0.95548 D54 1.15815 0.00000 0.00000 -0.00006 -0.00006 1.15809 D55 -3.09386 0.00000 0.00000 -0.00007 -0.00007 -3.09393 D56 -3.10879 0.00000 0.00000 0.00001 0.00001 -3.10878 D57 -0.99519 0.00000 0.00000 -0.00003 -0.00003 -0.99521 D58 1.03599 0.00000 0.00000 -0.00004 -0.00004 1.03595 D59 0.98926 0.00000 0.00000 0.00023 0.00023 0.98949 D60 -2.15220 0.00001 0.00000 0.00026 0.00026 -2.15193 D61 3.12908 -0.00001 0.00000 0.00001 0.00001 3.12909 D62 -0.01238 -0.00001 0.00000 0.00005 0.00005 -0.01233 D63 -1.00626 -0.00001 0.00000 -0.00001 -0.00001 -1.00627 D64 2.13546 0.00000 0.00000 0.00003 0.00003 2.13550 D65 3.09531 0.00001 0.00000 0.00023 0.00023 3.09553 D66 1.06414 0.00001 0.00000 0.00024 0.00024 1.06437 D67 -1.07427 0.00002 0.00000 0.00019 0.00019 -1.07408 D68 -1.15815 0.00000 0.00000 0.00006 0.00006 -1.15809 D69 3.09386 0.00000 0.00000 0.00007 0.00007 3.09393 D70 0.95545 0.00000 0.00000 0.00002 0.00002 0.95548 D71 0.99518 0.00000 0.00000 0.00003 0.00003 0.99521 D72 -1.03599 0.00000 0.00000 0.00004 0.00004 -1.03595 D73 3.10879 0.00000 0.00000 -0.00001 -0.00001 3.10878 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10277 0.00000 0.00000 0.00005 0.00005 -2.10271 D76 2.13348 0.00000 0.00000 0.00005 0.00005 2.13353 D77 2.10277 0.00000 0.00000 -0.00006 -0.00006 2.10272 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.04693 0.00000 0.00000 0.00000 -0.00001 -2.04694 D80 -2.13348 0.00000 0.00000 -0.00005 -0.00005 -2.13353 D81 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.007912 0.001800 NO RMS Displacement 0.001183 0.001200 YES Predicted change in Energy=-1.111984D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390718 0.779239 -0.802621 2 1 0 -0.372528 1.233525 -1.810982 3 6 0 -0.390761 -0.779436 -0.802409 4 1 0 -0.372594 -1.233998 -1.810646 5 8 0 -1.683104 -1.152060 -0.277001 6 8 0 -1.683037 1.152079 -0.277309 7 6 0 -2.283104 0.000110 0.344030 8 1 0 -3.347307 0.000104 0.072561 9 1 0 -2.059601 0.000248 1.420186 10 6 0 0.647875 -0.670504 1.465069 11 6 0 0.765030 -1.302384 0.093848 12 6 0 0.765105 1.302366 0.093492 13 6 0 0.647913 0.670868 1.464886 14 1 0 0.573757 -1.309279 2.330490 15 1 0 0.748229 -2.408440 0.139743 16 1 0 0.748367 2.408436 0.139083 17 1 0 0.573830 1.309885 2.330131 18 6 0 2.078469 0.773129 -0.547899 19 1 0 2.942517 1.155778 0.023772 20 1 0 2.189993 1.165119 -1.572568 21 6 0 2.078425 -0.773397 -0.547687 22 1 0 2.942451 -1.155938 0.024090 23 1 0 2.189928 -1.165675 -1.572248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106119 0.000000 3 C 1.558675 2.251570 0.000000 4 H 2.251570 2.467523 1.106119 0.000000 5 O 2.382531 3.124376 1.443971 2.018965 0.000000 6 O 1.443971 2.018966 2.382532 3.124380 2.304139 7 C 2.345843 3.133001 2.345843 3.133002 1.439852 8 H 3.180317 3.730734 3.180318 3.730737 2.054081 9 H 2.886672 3.848070 2.886671 3.848069 2.085668 10 C 2.884935 3.924164 2.496416 3.476952 2.949605 11 C 2.544124 3.369459 1.553256 2.219451 2.480622 12 C 1.553256 2.219452 2.544123 3.369457 3.486430 13 C 2.496415 3.476952 2.884936 3.924164 3.433785 14 H 3.886966 4.951071 3.320555 4.248559 3.452122 15 H 3.513765 4.280810 2.199682 2.537631 2.768311 16 H 2.199682 2.537632 3.513765 4.280808 4.331548 17 H 3.320553 4.248558 3.886966 4.951070 4.236987 18 C 2.482298 2.795484 2.927854 3.410395 4.234285 19 H 3.454730 3.789708 3.941874 4.479518 5.178122 20 H 2.720623 2.574496 3.321856 3.518422 4.695603 21 C 2.927855 3.410399 2.482297 2.795481 3.790218 22 H 3.941875 4.479521 3.454730 3.789706 4.635345 23 H 3.321859 3.518428 2.720623 2.574494 4.083898 6 7 8 9 10 6 O 0.000000 7 C 1.439853 0.000000 8 H 2.054081 1.098282 0.000000 9 H 2.085667 1.099121 1.863942 0.000000 10 C 3.433780 3.208909 4.283722 2.789687 0.000000 11 C 3.486428 3.324185 4.313728 3.381503 1.514346 12 C 2.480620 3.324187 4.313729 3.381508 2.405657 13 C 2.949599 3.208909 4.283722 2.789689 1.341372 14 H 4.236982 3.717819 4.710357 3.078650 1.078184 15 H 4.331545 3.877090 4.751738 3.914744 2.187917 16 H 2.768310 3.877094 4.751740 3.914752 3.353835 17 H 3.452115 3.717820 4.710357 3.078654 2.162349 18 C 3.790218 4.518453 5.515577 4.646970 2.860544 19 H 4.635344 5.361460 6.395299 5.320377 3.267724 20 H 4.083898 5.003918 5.892826 5.326589 3.869739 21 C 4.234284 4.518452 5.515576 4.646968 2.471487 22 H 5.178120 5.361458 6.395298 5.320374 2.752661 23 H 4.695605 5.003918 5.892827 5.326588 3.442153 11 12 13 14 15 11 C 0.000000 12 C 2.604750 0.000000 13 C 2.405657 1.514346 0.000000 14 H 2.244816 3.444048 2.162349 0.000000 15 H 1.107135 3.711132 3.353835 2.457228 0.000000 16 H 3.711132 1.107135 2.187918 4.319046 4.816875 17 H 3.444048 2.244816 1.078183 2.619164 4.319045 18 C 2.538644 1.554477 2.471487 3.858199 3.516357 19 H 3.284649 2.183454 2.752663 4.124133 4.187123 20 H 3.300914 2.196565 3.442153 4.895787 4.216754 21 C 1.554477 2.538644 2.860544 3.291671 2.217058 22 H 2.183454 3.284648 3.267724 3.309638 2.529179 23 H 2.196565 3.300914 3.869740 4.226582 2.560053 16 17 18 19 20 16 H 0.000000 17 H 2.457228 0.000000 18 C 2.217057 3.291671 0.000000 19 H 2.529178 3.309640 1.104449 0.000000 20 H 2.560053 4.226583 1.102743 1.764846 0.000000 21 C 3.516357 3.858199 1.546526 2.189734 2.195603 22 H 4.187122 4.124133 2.189734 2.311716 2.915959 23 H 4.216755 4.895787 2.195604 2.915959 2.330794 21 22 23 21 C 0.000000 22 H 1.104449 0.000000 23 H 1.102743 1.764846 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427694 -0.779336 -0.802613 2 1 0 0.404808 -1.233758 -1.810817 3 6 0 0.427694 0.779339 -0.802610 4 1 0 0.404805 1.233765 -1.810812 5 8 0 1.722466 1.152069 -0.283294 6 8 0 1.722464 -1.152069 -0.283293 7 6 0 2.325394 0.000000 0.335082 8 1 0 3.388317 -0.000001 0.058645 9 1 0 2.106920 0.000000 1.412271 10 6 0 -0.600337 0.670682 1.469710 11 6 0 -0.723913 1.302375 0.098966 12 6 0 -0.723915 -1.302375 0.098958 13 6 0 -0.600337 -0.670690 1.469706 14 1 0 -0.522195 1.309575 2.334689 15 1 0 -0.706929 2.408437 0.144633 16 1 0 -0.706933 -2.408438 0.144619 17 1 0 -0.522195 -1.309589 2.334681 18 6 0 -2.040276 -0.773260 -0.536361 19 1 0 -2.901633 -1.155857 0.039391 20 1 0 -2.156573 -1.165391 -1.560446 21 6 0 -2.040275 0.773265 -0.536356 22 1 0 -2.901632 1.155859 0.039399 23 1 0 -2.156573 1.165403 -1.560438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270209 1.1691439 1.0616796 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0295202275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Product Optimisation Endo PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000178 -0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057269212 A.U. after 9 cycles NFock= 8 Conv=0.35D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054850 0.000036180 -0.000060170 2 1 0.000000082 -0.000012777 0.000022979 3 6 0.000054759 -0.000036177 -0.000060094 4 1 0.000000088 0.000012802 0.000022892 5 8 -0.000042910 -0.000049352 -0.000030973 6 8 -0.000043089 0.000049259 -0.000031164 7 6 -0.000120112 0.000000119 0.000090576 8 1 0.000028893 0.000000012 0.000037559 9 1 -0.000033089 -0.000000059 -0.000032350 10 6 0.000019332 0.000006010 0.000024507 11 6 0.000030186 -0.000005490 -0.000013223 12 6 0.000030091 0.000005468 -0.000012890 13 6 0.000019599 -0.000005905 0.000024307 14 1 0.000000943 0.000000599 0.000000053 15 1 0.000001660 -0.000002426 -0.000002989 16 1 0.000001623 0.000002395 -0.000002979 17 1 0.000000937 -0.000000602 0.000000056 18 6 -0.000002854 0.000011120 0.000009887 19 1 0.000003327 0.000001745 0.000001124 20 1 -0.000002368 -0.000000419 0.000000871 21 6 -0.000002861 -0.000011182 0.000009993 22 1 0.000003323 -0.000001766 0.000001121 23 1 -0.000002411 0.000000445 0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120112 RMS 0.000029372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102701 RMS 0.000019685 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.61D-07 DEPred=-1.11D-06 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-03 DXNew= 5.0454D-01 1.8935D-02 Trust test= 8.64D-01 RLast= 6.31D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00364 0.00621 0.01208 0.01308 0.01623 Eigenvalues --- 0.01902 0.01919 0.02755 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04537 0.04905 0.04909 Eigenvalues --- 0.04916 0.05057 0.05620 0.06869 0.07315 Eigenvalues --- 0.07634 0.07793 0.07843 0.07857 0.08441 Eigenvalues --- 0.08526 0.08795 0.09468 0.10124 0.10227 Eigenvalues --- 0.11379 0.11858 0.12277 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.21360 0.23586 0.24175 Eigenvalues --- 0.25529 0.25730 0.26960 0.27401 0.28075 Eigenvalues --- 0.29232 0.30693 0.32905 0.32906 0.33014 Eigenvalues --- 0.33128 0.33195 0.33201 0.33380 0.33380 Eigenvalues --- 0.33759 0.35834 0.36214 0.36214 0.36372 Eigenvalues --- 0.38970 0.45387 0.51000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.04536601D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87967 0.12033 Iteration 1 RMS(Cart)= 0.00022129 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09026 -0.00003 0.00000 -0.00007 -0.00007 2.09019 R2 2.94547 0.00003 -0.00001 0.00008 0.00008 2.94554 R3 2.72871 0.00010 0.00001 0.00020 0.00022 2.72893 R4 2.93523 0.00005 0.00001 0.00014 0.00015 2.93538 R5 2.09026 -0.00003 0.00000 -0.00007 -0.00007 2.09019 R6 2.72871 0.00010 0.00001 0.00020 0.00022 2.72893 R7 2.93523 0.00005 0.00001 0.00014 0.00015 2.93538 R8 2.72093 0.00008 0.00010 0.00004 0.00013 2.72106 R9 2.72093 0.00008 0.00010 0.00004 0.00013 2.72106 R10 2.07545 -0.00004 0.00014 -0.00032 -0.00018 2.07527 R11 2.07704 -0.00004 0.00013 -0.00031 -0.00018 2.07686 R12 2.86170 0.00003 0.00000 0.00007 0.00007 2.86177 R13 2.53483 0.00000 0.00000 0.00001 0.00000 2.53483 R14 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R15 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R16 2.93754 -0.00001 0.00001 -0.00003 -0.00002 2.93751 R17 2.86170 0.00003 0.00000 0.00007 0.00007 2.86177 R18 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R19 2.93754 -0.00001 0.00001 -0.00003 -0.00002 2.93751 R20 2.03747 0.00000 0.00000 0.00000 0.00000 2.03747 R21 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R22 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 R23 2.92251 0.00001 0.00001 0.00004 0.00004 2.92255 R24 2.08711 0.00000 0.00000 0.00001 0.00001 2.08712 R25 2.08388 0.00000 0.00000 -0.00001 0.00000 2.08388 A1 1.99416 0.00000 -0.00002 -0.00004 -0.00006 1.99410 A2 1.81349 -0.00001 -0.00004 0.00001 -0.00004 1.81345 A3 1.95560 -0.00001 -0.00004 -0.00001 -0.00005 1.95555 A4 1.83188 -0.00001 0.00002 -0.00006 -0.00004 1.83184 A5 1.91424 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A6 1.94887 0.00003 0.00009 0.00014 0.00022 1.94910 A7 1.99416 0.00000 -0.00002 -0.00004 -0.00006 1.99410 A8 1.83188 -0.00001 0.00002 -0.00006 -0.00004 1.83184 A9 1.91424 -0.00001 0.00000 -0.00003 -0.00003 1.91422 A10 1.81349 -0.00001 -0.00004 0.00001 -0.00003 1.81345 A11 1.95560 -0.00001 -0.00004 -0.00001 -0.00005 1.95555 A12 1.94887 0.00003 0.00009 0.00014 0.00022 1.94910 A13 1.90011 0.00004 0.00004 0.00007 0.00011 1.90022 A14 1.90011 0.00004 0.00004 0.00007 0.00011 1.90022 A15 1.85502 -0.00005 -0.00002 -0.00012 -0.00014 1.85488 A16 1.87252 0.00002 0.00002 0.00009 0.00011 1.87262 A17 1.91523 0.00002 0.00000 0.00007 0.00007 1.91530 A18 1.87252 0.00002 0.00002 0.00009 0.00011 1.87262 A19 1.91523 0.00002 0.00000 0.00007 0.00007 1.91530 A20 2.02534 -0.00003 -0.00001 -0.00019 -0.00020 2.02513 A21 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A22 2.07706 0.00000 0.00000 0.00001 0.00001 2.07706 A23 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A24 1.90121 0.00002 0.00003 0.00010 0.00014 1.90134 A25 1.92728 -0.00001 0.00000 -0.00002 -0.00001 1.92726 A26 1.85042 0.00000 -0.00004 0.00005 0.00001 1.85043 A27 1.95859 0.00000 0.00000 0.00001 0.00002 1.95861 A28 1.87242 -0.00002 0.00000 -0.00012 -0.00011 1.87230 A29 1.94969 0.00000 0.00000 -0.00003 -0.00003 1.94966 A30 1.90121 0.00002 0.00003 0.00010 0.00014 1.90134 A31 1.92728 -0.00001 0.00000 -0.00002 -0.00001 1.92726 A32 1.85043 0.00000 -0.00004 0.00005 0.00001 1.85043 A33 1.95859 0.00000 0.00000 0.00001 0.00002 1.95860 A34 1.87242 -0.00002 0.00000 -0.00012 -0.00011 1.87230 A35 1.94969 0.00000 0.00000 -0.00003 -0.00003 1.94966 A36 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A37 2.20504 0.00000 0.00000 0.00000 0.00000 2.20504 A38 2.07706 0.00000 0.00000 0.00001 0.00001 2.07706 A39 1.90653 0.00000 0.00001 0.00001 0.00001 1.90654 A40 1.92604 0.00000 0.00000 -0.00002 -0.00002 1.92602 A41 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A42 1.85322 0.00000 0.00000 0.00001 0.00000 1.85323 A43 1.92454 0.00000 0.00000 0.00001 0.00001 1.92456 A44 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A45 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A46 1.90653 0.00000 0.00001 0.00001 0.00001 1.90654 A47 1.92604 0.00000 0.00000 -0.00002 -0.00002 1.92602 A48 1.92454 0.00000 0.00000 0.00001 0.00001 1.92456 A49 1.93435 0.00000 0.00000 -0.00001 -0.00001 1.93434 A50 1.85322 0.00000 0.00000 0.00001 0.00000 1.85323 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.97494 0.00002 0.00005 0.00005 0.00009 -1.97484 D3 2.21232 -0.00001 -0.00007 -0.00007 -0.00014 2.21218 D4 1.97494 -0.00002 -0.00005 -0.00005 -0.00010 1.97485 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.09593 -0.00003 -0.00012 -0.00011 -0.00023 -2.09616 D7 -2.21231 0.00001 0.00007 0.00006 0.00013 -2.21218 D8 2.09594 0.00003 0.00012 0.00011 0.00023 2.09616 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.35868 0.00000 -0.00015 0.00007 -0.00008 2.35860 D11 0.25940 0.00000 -0.00011 0.00014 0.00002 0.25943 D12 -1.81337 0.00000 -0.00017 0.00014 -0.00004 -1.81340 D13 3.11078 0.00001 0.00008 0.00012 0.00021 3.11099 D14 0.95245 0.00000 0.00006 0.00005 0.00011 0.95256 D15 -1.16238 0.00000 0.00008 0.00006 0.00015 -1.16224 D16 -0.93850 0.00001 0.00002 0.00005 0.00007 -0.93843 D17 -3.09683 0.00000 0.00000 -0.00003 -0.00003 -3.09687 D18 1.07152 0.00000 0.00002 -0.00001 0.00001 1.07153 D19 1.08457 0.00001 0.00010 0.00004 0.00014 1.08471 D20 -1.07376 0.00000 0.00008 -0.00004 0.00004 -1.07373 D21 3.09459 0.00000 0.00010 -0.00003 0.00008 3.09467 D22 -0.25941 0.00000 0.00011 -0.00013 -0.00002 -0.25943 D23 -2.35869 0.00000 0.00015 -0.00006 0.00008 -2.35861 D24 1.81336 0.00000 0.00017 -0.00013 0.00004 1.81340 D25 0.93850 -0.00001 -0.00002 -0.00004 -0.00007 0.93843 D26 3.09683 0.00000 0.00000 0.00003 0.00003 3.09686 D27 -1.07152 0.00000 -0.00002 0.00002 -0.00001 -1.07153 D28 -3.11079 -0.00001 -0.00008 -0.00012 -0.00021 -3.11099 D29 -0.95245 0.00000 -0.00006 -0.00005 -0.00010 -0.95256 D30 1.16238 0.00000 -0.00008 -0.00006 -0.00015 1.16223 D31 -1.08457 -0.00001 -0.00010 -0.00003 -0.00014 -1.08471 D32 1.07376 0.00000 -0.00008 0.00004 -0.00003 1.07372 D33 -3.09459 0.00000 -0.00010 0.00003 -0.00008 -3.09467 D34 0.42590 -0.00001 -0.00020 0.00020 0.00000 0.42590 D35 2.42481 0.00000 -0.00018 0.00028 0.00010 2.42491 D36 -1.64388 0.00000 -0.00018 0.00015 -0.00004 -1.64391 D37 -0.42590 0.00001 0.00020 -0.00020 0.00000 -0.42590 D38 -2.42481 0.00000 0.00018 -0.00029 -0.00010 -2.42491 D39 1.64388 0.00000 0.00018 -0.00015 0.00003 1.64391 D40 -0.98949 0.00000 0.00003 0.00004 0.00007 -0.98942 D41 -3.12909 0.00000 0.00000 -0.00002 -0.00002 -3.12911 D42 1.00627 0.00001 0.00000 0.00009 0.00009 1.00635 D43 2.15194 0.00000 0.00003 0.00004 0.00008 2.15201 D44 0.01233 0.00000 0.00001 -0.00002 -0.00001 0.01232 D45 -2.13550 0.00001 0.00000 0.00009 0.00010 -2.13540 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14141 0.00000 0.00001 0.00000 0.00001 3.14142 D48 -3.14141 0.00000 -0.00001 0.00000 -0.00001 -3.14142 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.07408 0.00001 0.00002 0.00000 0.00003 1.07411 D51 -3.09553 0.00001 0.00003 0.00002 0.00005 -3.09548 D52 -1.06437 0.00001 0.00003 0.00002 0.00005 -1.06432 D53 -0.95548 -0.00001 0.00000 -0.00008 -0.00008 -0.95556 D54 1.15809 -0.00001 0.00001 -0.00006 -0.00005 1.15804 D55 -3.09393 -0.00001 0.00001 -0.00006 -0.00005 -3.09399 D56 -3.10878 0.00000 0.00000 0.00000 0.00000 -3.10879 D57 -0.99521 0.00000 0.00000 0.00002 0.00002 -0.99519 D58 1.03595 0.00000 0.00000 0.00002 0.00002 1.03597 D59 0.98949 0.00000 -0.00003 -0.00004 -0.00007 0.98942 D60 -2.15193 0.00000 -0.00003 -0.00004 -0.00008 -2.15201 D61 3.12909 0.00000 0.00000 0.00002 0.00002 3.12911 D62 -0.01233 0.00000 -0.00001 0.00002 0.00001 -0.01232 D63 -1.00627 -0.00001 0.00000 -0.00009 -0.00009 -1.00635 D64 2.13550 0.00000 0.00000 -0.00009 -0.00010 2.13540 D65 3.09553 -0.00001 -0.00003 -0.00002 -0.00005 3.09548 D66 1.06437 -0.00001 -0.00003 -0.00002 -0.00005 1.06432 D67 -1.07408 -0.00001 -0.00002 0.00000 -0.00003 -1.07411 D68 -1.15809 0.00001 -0.00001 0.00006 0.00006 -1.15804 D69 3.09393 0.00001 -0.00001 0.00006 0.00006 3.09399 D70 0.95548 0.00001 0.00000 0.00008 0.00008 0.95556 D71 0.99521 0.00000 0.00000 -0.00002 -0.00002 0.99519 D72 -1.03595 0.00000 0.00000 -0.00002 -0.00002 -1.03597 D73 3.10878 0.00000 0.00000 0.00000 0.00000 3.10879 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10271 0.00000 -0.00001 -0.00002 -0.00003 -2.10274 D76 2.13353 0.00000 -0.00001 -0.00003 -0.00003 2.13350 D77 2.10272 0.00000 0.00001 0.00002 0.00003 2.10274 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.04694 0.00000 0.00000 -0.00001 -0.00001 -2.04695 D80 -2.13353 0.00000 0.00001 0.00003 0.00003 -2.13350 D81 2.04694 0.00000 0.00000 0.00001 0.00001 2.04695 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001478 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-9.705101D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1061 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5587 -DE/DX = 0.0 ! ! R3 R(1,6) 1.444 -DE/DX = 0.0001 ! ! R4 R(1,12) 1.5533 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1061 -DE/DX = 0.0 ! ! R6 R(3,5) 1.444 -DE/DX = 0.0001 ! ! R7 R(3,11) 1.5533 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4399 -DE/DX = 0.0001 ! ! R9 R(6,7) 1.4399 -DE/DX = 0.0001 ! ! R10 R(7,8) 1.0983 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0991 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5143 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3414 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0782 -DE/DX = 0.0 ! ! R15 R(11,15) 1.1071 -DE/DX = 0.0 ! ! R16 R(11,21) 1.5545 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5143 -DE/DX = 0.0 ! ! R18 R(12,16) 1.1071 -DE/DX = 0.0 ! ! R19 R(12,18) 1.5545 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0782 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1044 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1027 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5465 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1044 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1027 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2568 -DE/DX = 0.0 ! ! A2 A(2,1,6) 103.9053 -DE/DX = 0.0 ! ! A3 A(2,1,12) 112.0477 -DE/DX = 0.0 ! ! A4 A(3,1,6) 104.9591 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.6781 -DE/DX = 0.0 ! ! A6 A(6,1,12) 111.6621 -DE/DX = 0.0 ! ! A7 A(1,3,4) 114.2569 -DE/DX = 0.0 ! ! A8 A(1,3,5) 104.9591 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.6781 -DE/DX = 0.0 ! ! A10 A(4,3,5) 103.9052 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.0476 -DE/DX = 0.0 ! ! A12 A(5,3,11) 111.6622 -DE/DX = 0.0 ! ! A13 A(3,5,7) 108.8685 -DE/DX = 0.0 ! ! A14 A(1,6,7) 108.8685 -DE/DX = 0.0 ! ! A15 A(5,7,6) 106.2851 -DE/DX = -0.0001 ! ! A16 A(5,7,8) 107.2874 -DE/DX = 0.0 ! ! A17 A(5,7,9) 109.7349 -DE/DX = 0.0 ! ! A18 A(6,7,8) 107.2874 -DE/DX = 0.0 ! ! A19 A(6,7,9) 109.7348 -DE/DX = 0.0 ! ! A20 A(8,7,9) 116.0432 -DE/DX = 0.0 ! ! A21 A(11,10,13) 114.6539 -DE/DX = 0.0 ! ! A22 A(11,10,14) 119.0067 -DE/DX = 0.0 ! ! A23 A(13,10,14) 126.3394 -DE/DX = 0.0 ! ! A24 A(3,11,10) 108.9312 -DE/DX = 0.0 ! ! A25 A(3,11,15) 110.4248 -DE/DX = 0.0 ! ! A26 A(3,11,21) 106.0215 -DE/DX = 0.0 ! ! A27 A(10,11,15) 112.2189 -DE/DX = 0.0 ! ! A28 A(10,11,21) 107.2815 -DE/DX = 0.0 ! ! A29 A(15,11,21) 111.7092 -DE/DX = 0.0 ! ! A30 A(1,12,13) 108.9312 -DE/DX = 0.0 ! ! A31 A(1,12,16) 110.4248 -DE/DX = 0.0 ! ! A32 A(1,12,18) 106.0216 -DE/DX = 0.0 ! ! A33 A(13,12,16) 112.2189 -DE/DX = 0.0 ! ! A34 A(13,12,18) 107.2816 -DE/DX = 0.0 ! ! A35 A(16,12,18) 111.7092 -DE/DX = 0.0 ! ! A36 A(10,13,12) 114.6539 -DE/DX = 0.0 ! ! A37 A(10,13,17) 126.3394 -DE/DX = 0.0 ! ! A38 A(12,13,17) 119.0067 -DE/DX = 0.0 ! ! A39 A(12,18,19) 109.2361 -DE/DX = 0.0 ! ! A40 A(12,18,20) 110.354 -DE/DX = 0.0 ! ! A41 A(12,18,21) 109.9 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.1818 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.2681 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.8302 -DE/DX = 0.0 ! ! A45 A(11,21,18) 109.9 -DE/DX = 0.0 ! ! A46 A(11,21,22) 109.2361 -DE/DX = 0.0 ! ! A47 A(11,21,23) 110.354 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.2681 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.8302 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.1817 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0002 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -113.1555 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 126.7564 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 113.1559 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 0.0003 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -120.0879 -DE/DX = 0.0 ! ! D7 D(12,1,3,4) -126.7561 -DE/DX = 0.0 ! ! D8 D(12,1,3,5) 120.0882 -DE/DX = 0.0 ! ! D9 D(12,1,3,11) 0.0001 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 135.1425 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) 14.8626 -DE/DX = 0.0 ! ! D12 D(12,1,6,7) -103.8983 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) 178.2348 -DE/DX = 0.0 ! ! D14 D(2,1,12,16) 54.5714 -DE/DX = 0.0 ! ! D15 D(2,1,12,18) -66.5996 -DE/DX = 0.0 ! ! D16 D(3,1,12,13) -53.7721 -DE/DX = 0.0 ! ! D17 D(3,1,12,16) -177.4355 -DE/DX = 0.0 ! ! D18 D(3,1,12,18) 61.3935 -DE/DX = 0.0 ! ! D19 D(6,1,12,13) 62.1413 -DE/DX = 0.0 ! ! D20 D(6,1,12,16) -61.5221 -DE/DX = 0.0 ! ! D21 D(6,1,12,18) 177.3069 -DE/DX = 0.0 ! ! D22 D(1,3,5,7) -14.863 -DE/DX = 0.0 ! ! D23 D(4,3,5,7) -135.1429 -DE/DX = 0.0 ! ! D24 D(11,3,5,7) 103.8979 -DE/DX = 0.0 ! ! D25 D(1,3,11,10) 53.7719 -DE/DX = 0.0 ! ! D26 D(1,3,11,15) 177.4353 -DE/DX = 0.0 ! ! D27 D(1,3,11,21) -61.3936 -DE/DX = 0.0 ! ! D28 D(4,3,11,10) -178.235 -DE/DX = 0.0 ! ! D29 D(4,3,11,15) -54.5716 -DE/DX = 0.0 ! ! D30 D(4,3,11,21) 66.5995 -DE/DX = 0.0 ! ! D31 D(5,3,11,10) -62.1416 -DE/DX = 0.0 ! ! D32 D(5,3,11,15) 61.5219 -DE/DX = 0.0 ! ! D33 D(5,3,11,21) -177.3071 -DE/DX = 0.0 ! ! D34 D(3,5,7,6) 24.4024 -DE/DX = 0.0 ! ! D35 D(3,5,7,8) 138.9313 -DE/DX = 0.0 ! ! D36 D(3,5,7,9) -94.1872 -DE/DX = 0.0 ! ! D37 D(1,6,7,5) -24.4022 -DE/DX = 0.0 ! ! D38 D(1,6,7,8) -138.9311 -DE/DX = 0.0 ! ! D39 D(1,6,7,9) 94.1874 -DE/DX = 0.0 ! ! D40 D(13,10,11,3) -56.6934 -DE/DX = 0.0 ! ! D41 D(13,10,11,15) -179.2836 -DE/DX = 0.0 ! ! D42 D(13,10,11,21) 57.6549 -DE/DX = 0.0 ! ! D43 D(14,10,11,3) 123.2968 -DE/DX = 0.0 ! ! D44 D(14,10,11,15) 0.7066 -DE/DX = 0.0 ! ! D45 D(14,10,11,21) -122.3549 -DE/DX = 0.0 ! ! D46 D(11,10,13,12) -0.0001 -DE/DX = 0.0 ! ! D47 D(11,10,13,17) 179.9894 -DE/DX = 0.0 ! ! D48 D(14,10,13,12) -179.9894 -DE/DX = 0.0 ! ! D49 D(14,10,13,17) 0.0 -DE/DX = 0.0 ! ! D50 D(3,11,21,18) 61.5404 -DE/DX = 0.0 ! ! D51 D(3,11,21,22) -177.3611 -DE/DX = 0.0 ! ! D52 D(3,11,21,23) -60.9842 -DE/DX = 0.0 ! ! D53 D(10,11,21,18) -54.7448 -DE/DX = 0.0 ! ! D54 D(10,11,21,22) 66.3538 -DE/DX = 0.0 ! ! D55 D(10,11,21,23) -177.2693 -DE/DX = 0.0 ! ! D56 D(15,11,21,18) -178.1201 -DE/DX = 0.0 ! ! D57 D(15,11,21,22) -57.0216 -DE/DX = 0.0 ! ! D58 D(15,11,21,23) 59.3553 -DE/DX = 0.0 ! ! D59 D(1,12,13,10) 56.6935 -DE/DX = 0.0 ! ! D60 D(1,12,13,17) -123.2968 -DE/DX = 0.0 ! ! D61 D(16,12,13,10) 179.2837 -DE/DX = 0.0 ! ! D62 D(16,12,13,17) -0.7066 -DE/DX = 0.0 ! ! D63 D(18,12,13,10) -57.6548 -DE/DX = 0.0 ! ! D64 D(18,12,13,17) 122.3549 -DE/DX = 0.0 ! ! D65 D(1,12,18,19) 177.361 -DE/DX = 0.0 ! ! D66 D(1,12,18,20) 60.9841 -DE/DX = 0.0 ! ! D67 D(1,12,18,21) -61.5404 -DE/DX = 0.0 ! ! D68 D(13,12,18,19) -66.3539 -DE/DX = 0.0 ! ! D69 D(13,12,18,20) 177.2692 -DE/DX = 0.0 ! ! D70 D(13,12,18,21) 54.7447 -DE/DX = 0.0 ! ! D71 D(16,12,18,19) 57.0215 -DE/DX = 0.0 ! ! D72 D(16,12,18,20) -59.3554 -DE/DX = 0.0 ! ! D73 D(16,12,18,21) 178.1201 -DE/DX = 0.0 ! ! D74 D(12,18,21,11) 0.0 -DE/DX = 0.0 ! ! D75 D(12,18,21,22) -120.4766 -DE/DX = 0.0 ! ! D76 D(12,18,21,23) 122.2425 -DE/DX = 0.0 ! ! D77 D(19,18,21,11) 120.4767 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.0001 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -117.2808 -DE/DX = 0.0 ! ! D80 D(20,18,21,11) -122.2424 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 117.281 -DE/DX = 0.0 ! ! D82 D(20,18,21,23) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390718 0.779239 -0.802621 2 1 0 -0.372528 1.233525 -1.810982 3 6 0 -0.390761 -0.779436 -0.802409 4 1 0 -0.372594 -1.233998 -1.810646 5 8 0 -1.683104 -1.152060 -0.277001 6 8 0 -1.683037 1.152079 -0.277309 7 6 0 -2.283104 0.000110 0.344030 8 1 0 -3.347307 0.000104 0.072561 9 1 0 -2.059601 0.000248 1.420186 10 6 0 0.647875 -0.670504 1.465069 11 6 0 0.765030 -1.302384 0.093848 12 6 0 0.765105 1.302366 0.093492 13 6 0 0.647913 0.670868 1.464886 14 1 0 0.573757 -1.309279 2.330490 15 1 0 0.748229 -2.408440 0.139743 16 1 0 0.748367 2.408436 0.139083 17 1 0 0.573830 1.309885 2.330131 18 6 0 2.078469 0.773129 -0.547899 19 1 0 2.942517 1.155778 0.023772 20 1 0 2.189993 1.165119 -1.572568 21 6 0 2.078425 -0.773397 -0.547687 22 1 0 2.942451 -1.155938 0.024090 23 1 0 2.189928 -1.165675 -1.572248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106119 0.000000 3 C 1.558675 2.251570 0.000000 4 H 2.251570 2.467523 1.106119 0.000000 5 O 2.382531 3.124376 1.443971 2.018965 0.000000 6 O 1.443971 2.018966 2.382532 3.124380 2.304139 7 C 2.345843 3.133001 2.345843 3.133002 1.439852 8 H 3.180317 3.730734 3.180318 3.730737 2.054081 9 H 2.886672 3.848070 2.886671 3.848069 2.085668 10 C 2.884935 3.924164 2.496416 3.476952 2.949605 11 C 2.544124 3.369459 1.553256 2.219451 2.480622 12 C 1.553256 2.219452 2.544123 3.369457 3.486430 13 C 2.496415 3.476952 2.884936 3.924164 3.433785 14 H 3.886966 4.951071 3.320555 4.248559 3.452122 15 H 3.513765 4.280810 2.199682 2.537631 2.768311 16 H 2.199682 2.537632 3.513765 4.280808 4.331548 17 H 3.320553 4.248558 3.886966 4.951070 4.236987 18 C 2.482298 2.795484 2.927854 3.410395 4.234285 19 H 3.454730 3.789708 3.941874 4.479518 5.178122 20 H 2.720623 2.574496 3.321856 3.518422 4.695603 21 C 2.927855 3.410399 2.482297 2.795481 3.790218 22 H 3.941875 4.479521 3.454730 3.789706 4.635345 23 H 3.321859 3.518428 2.720623 2.574494 4.083898 6 7 8 9 10 6 O 0.000000 7 C 1.439853 0.000000 8 H 2.054081 1.098282 0.000000 9 H 2.085667 1.099121 1.863942 0.000000 10 C 3.433780 3.208909 4.283722 2.789687 0.000000 11 C 3.486428 3.324185 4.313728 3.381503 1.514346 12 C 2.480620 3.324187 4.313729 3.381508 2.405657 13 C 2.949599 3.208909 4.283722 2.789689 1.341372 14 H 4.236982 3.717819 4.710357 3.078650 1.078184 15 H 4.331545 3.877090 4.751738 3.914744 2.187917 16 H 2.768310 3.877094 4.751740 3.914752 3.353835 17 H 3.452115 3.717820 4.710357 3.078654 2.162349 18 C 3.790218 4.518453 5.515577 4.646970 2.860544 19 H 4.635344 5.361460 6.395299 5.320377 3.267724 20 H 4.083898 5.003918 5.892826 5.326589 3.869739 21 C 4.234284 4.518452 5.515576 4.646968 2.471487 22 H 5.178120 5.361458 6.395298 5.320374 2.752661 23 H 4.695605 5.003918 5.892827 5.326588 3.442153 11 12 13 14 15 11 C 0.000000 12 C 2.604750 0.000000 13 C 2.405657 1.514346 0.000000 14 H 2.244816 3.444048 2.162349 0.000000 15 H 1.107135 3.711132 3.353835 2.457228 0.000000 16 H 3.711132 1.107135 2.187918 4.319046 4.816875 17 H 3.444048 2.244816 1.078183 2.619164 4.319045 18 C 2.538644 1.554477 2.471487 3.858199 3.516357 19 H 3.284649 2.183454 2.752663 4.124133 4.187123 20 H 3.300914 2.196565 3.442153 4.895787 4.216754 21 C 1.554477 2.538644 2.860544 3.291671 2.217058 22 H 2.183454 3.284648 3.267724 3.309638 2.529179 23 H 2.196565 3.300914 3.869740 4.226582 2.560053 16 17 18 19 20 16 H 0.000000 17 H 2.457228 0.000000 18 C 2.217057 3.291671 0.000000 19 H 2.529178 3.309640 1.104449 0.000000 20 H 2.560053 4.226583 1.102743 1.764846 0.000000 21 C 3.516357 3.858199 1.546526 2.189734 2.195603 22 H 4.187122 4.124133 2.189734 2.311716 2.915959 23 H 4.216755 4.895787 2.195604 2.915959 2.330794 21 22 23 21 C 0.000000 22 H 1.104449 0.000000 23 H 1.102743 1.764846 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427694 -0.779336 -0.802613 2 1 0 0.404808 -1.233758 -1.810817 3 6 0 0.427694 0.779339 -0.802610 4 1 0 0.404805 1.233765 -1.810812 5 8 0 1.722466 1.152069 -0.283294 6 8 0 1.722464 -1.152069 -0.283293 7 6 0 2.325394 0.000000 0.335082 8 1 0 3.388317 -0.000001 0.058645 9 1 0 2.106920 0.000000 1.412271 10 6 0 -0.600337 0.670682 1.469710 11 6 0 -0.723913 1.302375 0.098966 12 6 0 -0.723915 -1.302375 0.098958 13 6 0 -0.600337 -0.670690 1.469706 14 1 0 -0.522195 1.309575 2.334689 15 1 0 -0.706929 2.408437 0.144633 16 1 0 -0.706933 -2.408438 0.144619 17 1 0 -0.522195 -1.309589 2.334681 18 6 0 -2.040276 -0.773260 -0.536361 19 1 0 -2.901633 -1.155857 0.039391 20 1 0 -2.156573 -1.165391 -1.560446 21 6 0 -2.040275 0.773265 -0.536356 22 1 0 -2.901632 1.155859 0.039399 23 1 0 -2.156573 1.165403 -1.560438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270209 1.1691439 1.0616796 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16113 -1.10574 -1.04418 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95220 -0.85736 -0.80249 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66414 -0.63923 -0.63776 -0.61714 -0.58686 Alpha occ. eigenvalues -- -0.55835 -0.53875 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38068 -0.37894 -0.35034 Alpha virt. eigenvalues -- 0.03701 0.06161 0.08181 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13586 0.14173 0.14836 Alpha virt. eigenvalues -- 0.15502 0.16501 0.17156 0.19036 0.19118 Alpha virt. eigenvalues -- 0.19569 0.20029 0.20333 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22705 0.22744 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.899164 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862663 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899164 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862662 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.483805 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483806 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.773310 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865794 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.884022 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.159114 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.122510 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122510 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.159113 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854594 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858971 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858971 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854594 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271149 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.858618 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867849 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.271149 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858618 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867849 Mulliken charges: 1 1 C 0.100836 2 H 0.137337 3 C 0.100836 4 H 0.137338 5 O -0.483805 6 O -0.483806 7 C 0.226690 8 H 0.134206 9 H 0.115978 10 C -0.159114 11 C -0.122510 12 C -0.122510 13 C -0.159113 14 H 0.145406 15 H 0.141029 16 H 0.141029 17 H 0.145406 18 C -0.271149 19 H 0.141382 20 H 0.132151 21 C -0.271149 22 H 0.141382 23 H 0.132151 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238173 3 C 0.238173 5 O -0.483805 6 O -0.483806 7 C 0.476873 10 C -0.013708 11 C 0.018519 12 C 0.018519 13 C -0.013708 18 C 0.002384 21 C 0.002384 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2763 Y= 0.0000 Z= -0.0411 Tot= 2.2767 N-N= 3.880295202275D+02 E-N=-6.996560510553D+02 KE=-3.767652499960D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C9H12O2|SL7514|03-Mar-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title C ard Required||0,1|C,-0.3907177703,0.7792392341,-0.8026212668|H,-0.3725 279629,1.233525372,-1.8109822211|C,-0.3907612112,-0.7794361356,-0.8024 0935|H,-0.3725937051,-1.2339980769,-1.8106463144|O,-1.6831038962,-1.15 20598917,-0.2770011795|O,-1.6830371045,1.1520788676,-0.2773088506|C,-2 .2831044334,0.000109615,0.344029952|H,-3.347307291,0.0001039023,0.0725 61315|H,-2.0596013534,0.0002478612,1.4201864563|C,0.6478753892,-0.6705 040491,1.4650693485|C,0.7650301488,-1.3023836147,0.0938484179|C,0.7651 046641,1.3023659194,0.0934915014|C,0.6479130137,0.67086843,1.464885797 9|H,0.5737566876,-1.3092790321,2.3304898287|H,0.7482288517,-2.40843973 45,0.1397426307|H,0.7483672088,2.4084355885,0.1390829316|H,0.573830183 4,1.3098846887,2.3301311498|C,2.0784688699,0.7731285924,-0.5478986944| H,2.9425168016,1.1557779824,0.0237722496|H,2.1899925037,1.1651189992,- 1.5725682086|C,2.0784250194,-0.773397014,-0.5476865521|H,2.9424507879, -1.1559382654,0.0240902883|H,2.1899275983,-1.1656752389,-1.5722482302| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.1140573|RMSD=3.462e-009|RMSF =2.937e-005|Dipole=0.8954742,-0.0000296,-0.0203721|PG=C01 [X(C9H12O2)] ||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 20:57:33 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Product Optimisation Endo PM6 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3907177703,0.7792392341,-0.8026212668 H,0,-0.3725279629,1.233525372,-1.8109822211 C,0,-0.3907612112,-0.7794361356,-0.80240935 H,0,-0.3725937051,-1.2339980769,-1.8106463144 O,0,-1.6831038962,-1.1520598917,-0.2770011795 O,0,-1.6830371045,1.1520788676,-0.2773088506 C,0,-2.2831044334,0.000109615,0.344029952 H,0,-3.347307291,0.0001039023,0.072561315 H,0,-2.0596013534,0.0002478612,1.4201864563 C,0,0.6478753892,-0.6705040491,1.4650693485 C,0,0.7650301488,-1.3023836147,0.0938484179 C,0,0.7651046641,1.3023659194,0.0934915014 C,0,0.6479130137,0.67086843,1.4648857979 H,0,0.5737566876,-1.3092790321,2.3304898287 H,0,0.7482288517,-2.4084397345,0.1397426307 H,0,0.7483672088,2.4084355885,0.1390829316 H,0,0.5738301834,1.3098846887,2.3301311498 C,0,2.0784688699,0.7731285924,-0.5478986944 H,0,2.9425168016,1.1557779824,0.0237722496 H,0,2.1899925037,1.1651189992,-1.5725682086 C,0,2.0784250194,-0.773397014,-0.5476865521 H,0,2.9424507879,-1.1559382654,0.0240902883 H,0,2.1899275983,-1.1656752389,-1.5722482302 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1061 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5587 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.444 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.5533 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1061 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.444 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.5533 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.4399 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4399 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0983 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0991 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5143 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3414 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0782 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(11,21) 1.5545 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5143 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.1071 calculate D2E/DX2 analytically ! ! R19 R(12,18) 1.5545 calculate D2E/DX2 analytically ! ! R20 R(13,17) 1.0782 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1044 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1027 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.5465 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1044 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1027 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2568 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 103.9053 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 112.0477 calculate D2E/DX2 analytically ! ! A4 A(3,1,6) 104.9591 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 109.6781 calculate D2E/DX2 analytically ! ! A6 A(6,1,12) 111.6621 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 114.2569 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 104.9591 calculate D2E/DX2 analytically ! ! A9 A(1,3,11) 109.6781 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 103.9052 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.0476 calculate D2E/DX2 analytically ! ! A12 A(5,3,11) 111.6622 calculate D2E/DX2 analytically ! ! A13 A(3,5,7) 108.8685 calculate D2E/DX2 analytically ! ! A14 A(1,6,7) 108.8685 calculate D2E/DX2 analytically ! ! A15 A(5,7,6) 106.2851 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 107.2874 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 109.7349 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 107.2874 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 109.7348 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 116.0432 calculate D2E/DX2 analytically ! ! A21 A(11,10,13) 114.6539 calculate D2E/DX2 analytically ! ! A22 A(11,10,14) 119.0067 calculate D2E/DX2 analytically ! ! A23 A(13,10,14) 126.3394 calculate D2E/DX2 analytically ! ! A24 A(3,11,10) 108.9312 calculate D2E/DX2 analytically ! ! A25 A(3,11,15) 110.4248 calculate D2E/DX2 analytically ! ! A26 A(3,11,21) 106.0215 calculate D2E/DX2 analytically ! ! A27 A(10,11,15) 112.2189 calculate D2E/DX2 analytically ! ! A28 A(10,11,21) 107.2815 calculate D2E/DX2 analytically ! ! A29 A(15,11,21) 111.7092 calculate D2E/DX2 analytically ! ! A30 A(1,12,13) 108.9312 calculate D2E/DX2 analytically ! ! A31 A(1,12,16) 110.4248 calculate D2E/DX2 analytically ! ! A32 A(1,12,18) 106.0216 calculate D2E/DX2 analytically ! ! A33 A(13,12,16) 112.2189 calculate D2E/DX2 analytically ! ! A34 A(13,12,18) 107.2816 calculate D2E/DX2 analytically ! ! A35 A(16,12,18) 111.7092 calculate D2E/DX2 analytically ! ! A36 A(10,13,12) 114.6539 calculate D2E/DX2 analytically ! ! A37 A(10,13,17) 126.3394 calculate D2E/DX2 analytically ! ! A38 A(12,13,17) 119.0067 calculate D2E/DX2 analytically ! ! A39 A(12,18,19) 109.2361 calculate D2E/DX2 analytically ! ! A40 A(12,18,20) 110.354 calculate D2E/DX2 analytically ! ! A41 A(12,18,21) 109.9 calculate D2E/DX2 analytically ! ! A42 A(19,18,20) 106.1818 calculate D2E/DX2 analytically ! ! A43 A(19,18,21) 110.2681 calculate D2E/DX2 analytically ! ! A44 A(20,18,21) 110.8302 calculate D2E/DX2 analytically ! ! A45 A(11,21,18) 109.9 calculate D2E/DX2 analytically ! ! A46 A(11,21,22) 109.2361 calculate D2E/DX2 analytically ! ! A47 A(11,21,23) 110.354 calculate D2E/DX2 analytically ! ! A48 A(18,21,22) 110.2681 calculate D2E/DX2 analytically ! ! A49 A(18,21,23) 110.8302 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 106.1817 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -113.1555 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 126.7564 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 113.1559 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0003 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -120.0879 calculate D2E/DX2 analytically ! ! D7 D(12,1,3,4) -126.7561 calculate D2E/DX2 analytically ! ! D8 D(12,1,3,5) 120.0882 calculate D2E/DX2 analytically ! ! D9 D(12,1,3,11) 0.0001 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 135.1425 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,7) 14.8626 calculate D2E/DX2 analytically ! ! D12 D(12,1,6,7) -103.8983 calculate D2E/DX2 analytically ! ! D13 D(2,1,12,13) 178.2348 calculate D2E/DX2 analytically ! ! D14 D(2,1,12,16) 54.5714 calculate D2E/DX2 analytically ! ! D15 D(2,1,12,18) -66.5996 calculate D2E/DX2 analytically ! ! D16 D(3,1,12,13) -53.7721 calculate D2E/DX2 analytically ! ! D17 D(3,1,12,16) -177.4355 calculate D2E/DX2 analytically ! ! D18 D(3,1,12,18) 61.3935 calculate D2E/DX2 analytically ! ! D19 D(6,1,12,13) 62.1413 calculate D2E/DX2 analytically ! ! D20 D(6,1,12,16) -61.5221 calculate D2E/DX2 analytically ! ! D21 D(6,1,12,18) 177.3069 calculate D2E/DX2 analytically ! ! D22 D(1,3,5,7) -14.863 calculate D2E/DX2 analytically ! ! D23 D(4,3,5,7) -135.1429 calculate D2E/DX2 analytically ! ! D24 D(11,3,5,7) 103.8979 calculate D2E/DX2 analytically ! ! D25 D(1,3,11,10) 53.7719 calculate D2E/DX2 analytically ! ! D26 D(1,3,11,15) 177.4353 calculate D2E/DX2 analytically ! ! D27 D(1,3,11,21) -61.3936 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,10) -178.235 calculate D2E/DX2 analytically ! ! D29 D(4,3,11,15) -54.5716 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,21) 66.5995 calculate D2E/DX2 analytically ! ! D31 D(5,3,11,10) -62.1416 calculate D2E/DX2 analytically ! ! D32 D(5,3,11,15) 61.5219 calculate D2E/DX2 analytically ! ! D33 D(5,3,11,21) -177.3071 calculate D2E/DX2 analytically ! ! D34 D(3,5,7,6) 24.4024 calculate D2E/DX2 analytically ! ! D35 D(3,5,7,8) 138.9313 calculate D2E/DX2 analytically ! ! D36 D(3,5,7,9) -94.1872 calculate D2E/DX2 analytically ! ! D37 D(1,6,7,5) -24.4022 calculate D2E/DX2 analytically ! ! D38 D(1,6,7,8) -138.9311 calculate D2E/DX2 analytically ! ! D39 D(1,6,7,9) 94.1874 calculate D2E/DX2 analytically ! ! D40 D(13,10,11,3) -56.6934 calculate D2E/DX2 analytically ! ! D41 D(13,10,11,15) -179.2836 calculate D2E/DX2 analytically ! ! D42 D(13,10,11,21) 57.6549 calculate D2E/DX2 analytically ! ! D43 D(14,10,11,3) 123.2968 calculate D2E/DX2 analytically ! ! D44 D(14,10,11,15) 0.7066 calculate D2E/DX2 analytically ! ! D45 D(14,10,11,21) -122.3549 calculate D2E/DX2 analytically ! ! D46 D(11,10,13,12) -0.0001 calculate D2E/DX2 analytically ! ! D47 D(11,10,13,17) 179.9894 calculate D2E/DX2 analytically ! ! D48 D(14,10,13,12) -179.9894 calculate D2E/DX2 analytically ! ! D49 D(14,10,13,17) 0.0 calculate D2E/DX2 analytically ! ! D50 D(3,11,21,18) 61.5404 calculate D2E/DX2 analytically ! ! D51 D(3,11,21,22) -177.3611 calculate D2E/DX2 analytically ! ! D52 D(3,11,21,23) -60.9842 calculate D2E/DX2 analytically ! ! D53 D(10,11,21,18) -54.7448 calculate D2E/DX2 analytically ! ! D54 D(10,11,21,22) 66.3538 calculate D2E/DX2 analytically ! ! D55 D(10,11,21,23) -177.2693 calculate D2E/DX2 analytically ! ! D56 D(15,11,21,18) -178.1201 calculate D2E/DX2 analytically ! ! D57 D(15,11,21,22) -57.0216 calculate D2E/DX2 analytically ! ! D58 D(15,11,21,23) 59.3553 calculate D2E/DX2 analytically ! ! D59 D(1,12,13,10) 56.6935 calculate D2E/DX2 analytically ! ! D60 D(1,12,13,17) -123.2968 calculate D2E/DX2 analytically ! ! D61 D(16,12,13,10) 179.2837 calculate D2E/DX2 analytically ! ! D62 D(16,12,13,17) -0.7066 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,10) -57.6548 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,17) 122.3549 calculate D2E/DX2 analytically ! ! D65 D(1,12,18,19) 177.361 calculate D2E/DX2 analytically ! ! D66 D(1,12,18,20) 60.9841 calculate D2E/DX2 analytically ! ! D67 D(1,12,18,21) -61.5404 calculate D2E/DX2 analytically ! ! D68 D(13,12,18,19) -66.3539 calculate D2E/DX2 analytically ! ! D69 D(13,12,18,20) 177.2692 calculate D2E/DX2 analytically ! ! D70 D(13,12,18,21) 54.7447 calculate D2E/DX2 analytically ! ! D71 D(16,12,18,19) 57.0215 calculate D2E/DX2 analytically ! ! D72 D(16,12,18,20) -59.3554 calculate D2E/DX2 analytically ! ! D73 D(16,12,18,21) 178.1201 calculate D2E/DX2 analytically ! ! D74 D(12,18,21,11) 0.0 calculate D2E/DX2 analytically ! ! D75 D(12,18,21,22) -120.4766 calculate D2E/DX2 analytically ! ! D76 D(12,18,21,23) 122.2425 calculate D2E/DX2 analytically ! ! D77 D(19,18,21,11) 120.4767 calculate D2E/DX2 analytically ! ! D78 D(19,18,21,22) 0.0001 calculate D2E/DX2 analytically ! ! D79 D(19,18,21,23) -117.2808 calculate D2E/DX2 analytically ! ! D80 D(20,18,21,11) -122.2424 calculate D2E/DX2 analytically ! ! D81 D(20,18,21,22) 117.281 calculate D2E/DX2 analytically ! ! D82 D(20,18,21,23) 0.0001 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390718 0.779239 -0.802621 2 1 0 -0.372528 1.233525 -1.810982 3 6 0 -0.390761 -0.779436 -0.802409 4 1 0 -0.372594 -1.233998 -1.810646 5 8 0 -1.683104 -1.152060 -0.277001 6 8 0 -1.683037 1.152079 -0.277309 7 6 0 -2.283104 0.000110 0.344030 8 1 0 -3.347307 0.000104 0.072561 9 1 0 -2.059601 0.000248 1.420186 10 6 0 0.647875 -0.670504 1.465069 11 6 0 0.765030 -1.302384 0.093848 12 6 0 0.765105 1.302366 0.093492 13 6 0 0.647913 0.670868 1.464886 14 1 0 0.573757 -1.309279 2.330490 15 1 0 0.748229 -2.408440 0.139743 16 1 0 0.748367 2.408436 0.139083 17 1 0 0.573830 1.309885 2.330131 18 6 0 2.078469 0.773129 -0.547899 19 1 0 2.942517 1.155778 0.023772 20 1 0 2.189993 1.165119 -1.572568 21 6 0 2.078425 -0.773397 -0.547687 22 1 0 2.942451 -1.155938 0.024090 23 1 0 2.189928 -1.165675 -1.572248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106119 0.000000 3 C 1.558675 2.251570 0.000000 4 H 2.251570 2.467523 1.106119 0.000000 5 O 2.382531 3.124376 1.443971 2.018965 0.000000 6 O 1.443971 2.018966 2.382532 3.124380 2.304139 7 C 2.345843 3.133001 2.345843 3.133002 1.439852 8 H 3.180317 3.730734 3.180318 3.730737 2.054081 9 H 2.886672 3.848070 2.886671 3.848069 2.085668 10 C 2.884935 3.924164 2.496416 3.476952 2.949605 11 C 2.544124 3.369459 1.553256 2.219451 2.480622 12 C 1.553256 2.219452 2.544123 3.369457 3.486430 13 C 2.496415 3.476952 2.884936 3.924164 3.433785 14 H 3.886966 4.951071 3.320555 4.248559 3.452122 15 H 3.513765 4.280810 2.199682 2.537631 2.768311 16 H 2.199682 2.537632 3.513765 4.280808 4.331548 17 H 3.320553 4.248558 3.886966 4.951070 4.236987 18 C 2.482298 2.795484 2.927854 3.410395 4.234285 19 H 3.454730 3.789708 3.941874 4.479518 5.178122 20 H 2.720623 2.574496 3.321856 3.518422 4.695603 21 C 2.927855 3.410399 2.482297 2.795481 3.790218 22 H 3.941875 4.479521 3.454730 3.789706 4.635345 23 H 3.321859 3.518428 2.720623 2.574494 4.083898 6 7 8 9 10 6 O 0.000000 7 C 1.439853 0.000000 8 H 2.054081 1.098282 0.000000 9 H 2.085667 1.099121 1.863942 0.000000 10 C 3.433780 3.208909 4.283722 2.789687 0.000000 11 C 3.486428 3.324185 4.313728 3.381503 1.514346 12 C 2.480620 3.324187 4.313729 3.381508 2.405657 13 C 2.949599 3.208909 4.283722 2.789689 1.341372 14 H 4.236982 3.717819 4.710357 3.078650 1.078184 15 H 4.331545 3.877090 4.751738 3.914744 2.187917 16 H 2.768310 3.877094 4.751740 3.914752 3.353835 17 H 3.452115 3.717820 4.710357 3.078654 2.162349 18 C 3.790218 4.518453 5.515577 4.646970 2.860544 19 H 4.635344 5.361460 6.395299 5.320377 3.267724 20 H 4.083898 5.003918 5.892826 5.326589 3.869739 21 C 4.234284 4.518452 5.515576 4.646968 2.471487 22 H 5.178120 5.361458 6.395298 5.320374 2.752661 23 H 4.695605 5.003918 5.892827 5.326588 3.442153 11 12 13 14 15 11 C 0.000000 12 C 2.604750 0.000000 13 C 2.405657 1.514346 0.000000 14 H 2.244816 3.444048 2.162349 0.000000 15 H 1.107135 3.711132 3.353835 2.457228 0.000000 16 H 3.711132 1.107135 2.187918 4.319046 4.816875 17 H 3.444048 2.244816 1.078183 2.619164 4.319045 18 C 2.538644 1.554477 2.471487 3.858199 3.516357 19 H 3.284649 2.183454 2.752663 4.124133 4.187123 20 H 3.300914 2.196565 3.442153 4.895787 4.216754 21 C 1.554477 2.538644 2.860544 3.291671 2.217058 22 H 2.183454 3.284648 3.267724 3.309638 2.529179 23 H 2.196565 3.300914 3.869740 4.226582 2.560053 16 17 18 19 20 16 H 0.000000 17 H 2.457228 0.000000 18 C 2.217057 3.291671 0.000000 19 H 2.529178 3.309640 1.104449 0.000000 20 H 2.560053 4.226583 1.102743 1.764846 0.000000 21 C 3.516357 3.858199 1.546526 2.189734 2.195603 22 H 4.187122 4.124133 2.189734 2.311716 2.915959 23 H 4.216755 4.895787 2.195604 2.915959 2.330794 21 22 23 21 C 0.000000 22 H 1.104449 0.000000 23 H 1.102743 1.764846 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427694 -0.779336 -0.802613 2 1 0 0.404808 -1.233758 -1.810817 3 6 0 0.427694 0.779339 -0.802610 4 1 0 0.404805 1.233765 -1.810812 5 8 0 1.722466 1.152069 -0.283294 6 8 0 1.722464 -1.152069 -0.283293 7 6 0 2.325394 0.000000 0.335082 8 1 0 3.388317 -0.000001 0.058645 9 1 0 2.106920 0.000000 1.412271 10 6 0 -0.600337 0.670682 1.469710 11 6 0 -0.723913 1.302375 0.098966 12 6 0 -0.723915 -1.302375 0.098958 13 6 0 -0.600337 -0.670690 1.469706 14 1 0 -0.522195 1.309575 2.334689 15 1 0 -0.706929 2.408437 0.144633 16 1 0 -0.706933 -2.408438 0.144619 17 1 0 -0.522195 -1.309589 2.334681 18 6 0 -2.040276 -0.773260 -0.536361 19 1 0 -2.901633 -1.155857 0.039391 20 1 0 -2.156573 -1.165391 -1.560446 21 6 0 -2.040275 0.773265 -0.536356 22 1 0 -2.901632 1.155859 0.039399 23 1 0 -2.156573 1.165403 -1.560438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270209 1.1691439 1.0616796 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0295202275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Product Optimisation Endo PM6 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057269213 A.U. after 2 cycles NFock= 1 Conv=0.42D-09 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.36D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.18D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16113 -1.10574 -1.04418 -0.96523 -0.96062 Alpha occ. eigenvalues -- -0.95220 -0.85736 -0.80249 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66414 -0.63923 -0.63776 -0.61714 -0.58686 Alpha occ. eigenvalues -- -0.55835 -0.53875 -0.51920 -0.51504 -0.50930 Alpha occ. eigenvalues -- -0.48821 -0.48547 -0.47211 -0.46957 -0.44222 Alpha occ. eigenvalues -- -0.41845 -0.41594 -0.38068 -0.37894 -0.35034 Alpha virt. eigenvalues -- 0.03701 0.06161 0.08181 0.11364 0.12286 Alpha virt. eigenvalues -- 0.12601 0.13297 0.13586 0.14173 0.14836 Alpha virt. eigenvalues -- 0.15502 0.16501 0.17156 0.19036 0.19118 Alpha virt. eigenvalues -- 0.19569 0.20029 0.20333 0.20882 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22445 0.22495 0.22705 0.22744 Alpha virt. eigenvalues -- 0.23013 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.899164 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862663 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899164 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862662 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.483805 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.483806 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.773310 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865794 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.884022 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.159114 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.122510 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122510 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.159113 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.854594 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.858971 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.858971 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.854594 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.271149 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.858618 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.867849 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.271149 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.858618 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.867849 Mulliken charges: 1 1 C 0.100836 2 H 0.137337 3 C 0.100836 4 H 0.137338 5 O -0.483805 6 O -0.483806 7 C 0.226690 8 H 0.134206 9 H 0.115978 10 C -0.159114 11 C -0.122510 12 C -0.122510 13 C -0.159113 14 H 0.145406 15 H 0.141029 16 H 0.141029 17 H 0.145406 18 C -0.271149 19 H 0.141382 20 H 0.132151 21 C -0.271149 22 H 0.141382 23 H 0.132151 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238173 3 C 0.238173 5 O -0.483805 6 O -0.483806 7 C 0.476873 10 C -0.013708 11 C 0.018519 12 C 0.018519 13 C -0.013708 18 C 0.002384 21 C 0.002384 APT charges: 1 1 C 0.267560 2 H 0.093288 3 C 0.267561 4 H 0.093289 5 O -0.648272 6 O -0.648272 7 C 0.472303 8 H 0.108848 9 H 0.044682 10 C -0.180142 11 C -0.121305 12 C -0.121305 13 C -0.180141 14 H 0.162879 15 H 0.125637 16 H 0.125637 17 H 0.162879 18 C -0.278386 19 H 0.137285 20 H 0.128526 21 C -0.278386 22 H 0.137285 23 H 0.128526 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.360849 3 C 0.360850 5 O -0.648272 6 O -0.648272 7 C 0.625833 10 C -0.017264 11 C 0.004332 12 C 0.004332 13 C -0.017263 18 C -0.012576 21 C -0.012575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2763 Y= 0.0000 Z= -0.0411 Tot= 2.2767 N-N= 3.880295202275D+02 E-N=-6.996560510529D+02 KE=-3.767652499972D+01 Exact polarizability: 67.198 0.000 75.387 4.157 0.000 58.121 Approx polarizability: 46.581 0.000 61.817 5.056 0.000 43.059 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 --- -4.7743 -4.2867 -3.9896 -0.0031 0.0305 0.1389 Low frequencies --- 101.2463 184.9888 224.0659 Diagonal vibrational polarizability: 11.8178322 6.1696750 12.4151342 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 -- 101.2462 184.9888 224.0659 Red. masses -- 4.5764 2.5956 1.8993 Frc consts -- 0.0276 0.0523 0.0562 IR Inten -- 0.3342 7.2376 0.0616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.05 0.00 0.00 0.07 -0.01 0.04 -0.01 2 1 -0.18 0.11 -0.07 -0.02 0.02 0.06 0.01 0.06 -0.02 3 6 0.03 0.05 0.05 0.00 0.00 0.07 0.01 0.04 0.01 4 1 0.18 0.11 0.07 -0.02 -0.02 0.06 -0.01 0.06 0.02 5 8 -0.03 -0.03 0.27 0.00 0.02 0.03 0.04 0.02 -0.04 6 8 0.03 -0.03 -0.27 0.00 -0.02 0.03 -0.04 0.02 0.04 7 6 0.00 -0.16 0.00 0.21 0.00 -0.22 0.00 0.03 0.00 8 1 0.00 -0.07 0.00 0.11 0.00 -0.60 0.00 -0.01 0.00 9 1 0.00 -0.40 0.00 0.58 0.00 -0.14 0.00 0.08 0.00 10 6 -0.06 0.12 -0.03 -0.11 0.00 0.04 -0.02 -0.08 0.01 11 6 -0.07 0.03 -0.07 -0.02 0.00 0.04 0.01 -0.02 0.03 12 6 0.07 0.03 0.07 -0.02 0.00 0.04 -0.01 -0.02 -0.03 13 6 0.06 0.12 0.03 -0.11 0.00 0.04 0.02 -0.08 -0.01 14 1 -0.11 0.17 -0.06 -0.17 0.00 0.05 -0.05 -0.10 0.03 15 1 -0.14 0.04 -0.13 -0.02 0.00 0.04 -0.01 -0.02 0.10 16 1 0.14 0.04 0.13 -0.02 0.00 0.04 0.01 -0.02 -0.10 17 1 0.11 0.17 0.06 -0.17 0.00 0.05 0.05 -0.10 -0.03 18 6 0.00 -0.08 0.11 0.02 0.00 -0.06 -0.08 0.01 0.14 19 1 0.06 0.00 0.24 -0.02 0.00 -0.12 0.01 0.21 0.41 20 1 -0.09 -0.22 0.17 0.09 0.00 -0.06 -0.35 -0.17 0.24 21 6 0.00 -0.08 -0.11 0.02 0.00 -0.06 0.08 0.01 -0.14 22 1 -0.06 0.00 -0.24 -0.02 0.00 -0.12 -0.01 0.21 -0.41 23 1 0.09 -0.22 -0.17 0.09 0.00 -0.06 0.35 -0.17 -0.24 4 5 6 A A A Frequencies -- 238.7696 317.5329 352.4813 Red. masses -- 4.0579 4.6110 2.7526 Frc consts -- 0.1363 0.2739 0.2015 IR Inten -- 13.6809 0.7883 1.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.05 0.19 -0.06 -0.08 -0.01 0.03 2 1 0.13 -0.01 -0.04 -0.03 0.31 -0.11 -0.12 0.00 0.03 3 6 0.00 0.00 -0.05 0.05 0.19 0.06 -0.08 0.01 0.03 4 1 0.13 0.01 -0.04 0.03 0.31 0.11 -0.12 0.00 0.03 5 8 -0.11 0.03 0.21 0.20 -0.05 -0.12 -0.08 0.00 -0.01 6 8 -0.11 -0.03 0.21 -0.20 -0.05 0.12 -0.08 0.00 -0.01 7 6 0.07 0.00 -0.04 0.00 -0.11 0.00 -0.08 0.00 -0.02 8 1 -0.02 0.00 -0.38 0.00 -0.31 0.00 -0.09 0.00 -0.03 9 1 0.43 0.00 0.04 0.00 0.02 0.00 -0.07 0.00 -0.02 10 6 0.17 0.00 -0.11 -0.05 0.06 0.03 0.13 0.00 0.07 11 6 -0.03 0.00 -0.10 -0.07 0.04 0.03 -0.03 0.00 0.09 12 6 -0.03 0.00 -0.10 0.07 0.04 -0.03 -0.03 0.00 0.09 13 6 0.17 0.00 -0.11 0.05 0.06 -0.03 0.13 0.00 0.07 14 1 0.36 0.00 -0.13 -0.12 0.04 0.04 0.33 0.00 0.05 15 1 -0.04 0.00 -0.11 -0.26 0.04 0.02 -0.06 0.00 0.13 16 1 -0.04 0.00 -0.11 0.26 0.04 -0.02 -0.06 0.00 0.13 17 1 0.36 0.00 -0.13 0.12 0.04 -0.04 0.33 0.00 0.05 18 6 -0.07 0.00 0.02 0.04 -0.15 -0.04 0.09 0.00 -0.14 19 1 -0.02 0.00 0.11 0.05 -0.26 -0.10 -0.04 -0.01 -0.36 20 1 -0.17 0.00 0.03 0.12 -0.12 -0.07 0.33 0.01 -0.18 21 6 -0.07 0.00 0.02 -0.04 -0.15 0.04 0.09 0.00 -0.14 22 1 -0.02 0.00 0.11 -0.05 -0.26 0.10 -0.04 0.01 -0.36 23 1 -0.17 0.00 0.03 -0.12 -0.12 0.07 0.33 -0.01 -0.18 7 8 9 A A A Frequencies -- 375.9612 457.2810 527.7055 Red. masses -- 3.3033 4.1017 3.5176 Frc consts -- 0.2751 0.5053 0.5771 IR Inten -- 0.3355 3.0833 0.1488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.04 0.01 0.00 0.15 0.11 -0.02 -0.07 2 1 -0.13 0.04 0.04 0.01 0.03 0.13 0.23 0.04 -0.10 3 6 0.07 0.06 -0.04 0.01 0.00 0.15 -0.11 -0.02 0.07 4 1 0.13 0.04 -0.04 0.01 -0.03 0.13 -0.23 0.04 0.10 5 8 0.05 0.08 0.05 0.15 -0.04 -0.06 -0.10 -0.09 -0.04 6 8 -0.05 0.08 -0.05 0.15 0.04 -0.06 0.10 -0.09 0.04 7 6 0.00 0.03 0.00 0.12 0.00 0.06 0.00 -0.02 0.00 8 1 0.00 -0.03 0.00 0.15 0.00 0.18 0.00 0.13 0.00 9 1 0.00 0.00 0.00 0.01 0.00 0.03 0.00 -0.02 0.00 10 6 0.23 -0.02 -0.04 0.07 0.00 -0.03 0.13 0.12 0.10 11 6 0.08 -0.03 -0.04 -0.17 -0.02 -0.01 -0.08 0.06 0.13 12 6 -0.08 -0.03 0.04 -0.17 0.02 -0.01 0.08 0.06 -0.13 13 6 -0.23 -0.02 0.04 0.07 0.00 -0.03 -0.13 0.12 -0.10 14 1 0.58 0.00 -0.09 0.43 0.00 -0.06 0.41 0.02 0.14 15 1 -0.03 -0.03 -0.03 -0.27 -0.02 -0.03 -0.13 0.06 0.05 16 1 0.03 -0.03 0.03 -0.27 0.02 -0.03 0.13 0.06 -0.05 17 1 -0.58 0.00 0.09 0.43 0.00 -0.06 -0.41 0.02 -0.14 18 6 -0.06 -0.11 -0.01 -0.18 0.01 -0.07 0.00 -0.03 0.00 19 1 -0.10 -0.08 -0.04 -0.19 -0.01 -0.10 0.12 -0.03 0.20 20 1 -0.05 -0.11 -0.01 -0.12 0.00 -0.07 -0.21 -0.08 0.05 21 6 0.06 -0.11 0.01 -0.18 -0.01 -0.07 0.00 -0.03 0.00 22 1 0.10 -0.08 0.04 -0.19 0.01 -0.10 -0.12 -0.03 -0.20 23 1 0.05 -0.11 0.01 -0.12 0.00 -0.07 0.21 -0.08 -0.05 10 11 12 A A A Frequencies -- 589.2132 621.6407 689.9705 Red. masses -- 4.2537 6.6807 6.7971 Frc consts -- 0.8701 1.5211 1.9065 IR Inten -- 0.1714 2.2248 0.1013 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.04 -0.09 -0.05 0.19 0.13 -0.07 0.10 2 1 0.00 -0.11 -0.03 -0.09 0.19 0.07 -0.06 0.16 0.00 3 6 0.05 -0.09 0.04 -0.09 0.05 0.19 0.13 0.07 0.10 4 1 0.00 -0.11 0.03 -0.09 -0.19 0.07 -0.06 -0.16 0.00 5 8 0.01 0.06 0.03 -0.01 -0.01 -0.02 0.05 0.37 0.01 6 8 -0.01 0.06 -0.03 -0.01 0.01 -0.02 0.05 -0.37 0.01 7 6 0.00 0.07 0.00 -0.02 0.00 -0.01 -0.22 0.00 -0.20 8 1 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.17 0.00 0.11 9 1 0.00 0.04 0.00 -0.02 0.00 -0.01 -0.59 0.00 -0.26 10 6 -0.08 0.14 0.14 -0.02 0.01 -0.24 0.00 0.00 0.00 11 6 0.15 -0.01 0.09 -0.01 0.36 0.00 -0.01 -0.03 -0.01 12 6 -0.15 -0.01 -0.09 -0.01 -0.36 0.00 -0.01 0.03 -0.01 13 6 0.08 0.14 -0.14 -0.02 -0.01 -0.24 0.00 0.00 0.00 14 1 -0.36 0.06 0.21 0.05 -0.19 -0.08 0.08 0.01 -0.02 15 1 0.17 -0.01 -0.08 -0.04 0.34 0.01 -0.08 -0.02 -0.02 16 1 -0.17 -0.01 0.08 -0.04 -0.34 0.01 -0.08 0.02 -0.02 17 1 0.36 0.06 -0.21 0.05 0.19 -0.08 0.08 -0.01 -0.02 18 6 -0.17 -0.13 -0.08 0.13 -0.04 0.07 -0.03 0.01 -0.01 19 1 -0.21 -0.06 -0.11 0.08 0.09 0.08 0.01 0.02 0.06 20 1 -0.24 -0.06 -0.10 0.02 0.06 0.05 -0.09 -0.03 0.01 21 6 0.17 -0.13 0.08 0.13 0.04 0.07 -0.03 -0.01 -0.01 22 1 0.21 -0.06 0.11 0.08 -0.09 0.08 0.01 -0.02 0.06 23 1 0.24 -0.06 0.10 0.02 -0.06 0.05 -0.09 0.03 0.01 13 14 15 A A A Frequencies -- 753.8533 787.0406 834.8562 Red. masses -- 5.4742 1.2791 1.4771 Frc consts -- 1.8329 0.4668 0.6066 IR Inten -- 0.6045 21.4328 55.5824 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.20 0.19 -0.01 0.01 0.03 -0.02 0.00 0.06 2 1 0.04 0.16 0.21 -0.04 0.03 0.02 -0.03 0.07 0.02 3 6 -0.05 0.20 -0.19 -0.01 -0.01 0.03 -0.02 0.00 0.06 4 1 -0.04 0.16 -0.21 -0.04 -0.03 0.02 -0.03 -0.07 0.02 5 8 -0.17 -0.12 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 6 8 0.17 -0.12 0.03 -0.01 0.01 -0.01 -0.01 0.00 -0.01 7 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.32 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.02 9 1 0.00 -0.04 0.00 0.01 0.00 0.00 0.01 0.00 0.00 10 6 -0.02 -0.06 -0.06 -0.02 0.00 0.03 0.12 0.00 -0.01 11 6 0.09 0.12 -0.02 0.01 -0.02 -0.01 0.02 -0.01 -0.01 12 6 -0.09 0.12 0.02 0.01 0.02 -0.01 0.02 0.01 -0.01 13 6 0.02 -0.06 0.06 -0.02 0.00 0.03 0.12 0.00 -0.01 14 1 -0.27 -0.07 -0.02 0.16 0.03 -0.01 -0.67 0.01 0.06 15 1 -0.04 0.11 0.15 0.00 -0.02 0.01 -0.06 -0.01 -0.01 16 1 0.04 0.11 -0.15 0.00 0.02 0.01 -0.06 0.01 -0.01 17 1 0.27 -0.07 0.02 0.16 -0.03 -0.01 -0.67 -0.01 0.06 18 6 -0.14 -0.08 -0.04 0.05 0.00 -0.08 -0.03 0.01 -0.04 19 1 -0.21 -0.04 -0.14 0.17 0.29 0.35 0.00 0.04 0.04 20 1 -0.08 -0.07 -0.05 -0.36 -0.29 0.11 -0.08 -0.09 0.00 21 6 0.14 -0.08 0.04 0.05 0.00 -0.08 -0.03 -0.01 -0.04 22 1 0.21 -0.04 0.14 0.17 -0.29 0.35 0.00 -0.04 0.04 23 1 0.08 -0.07 0.05 -0.36 0.29 0.11 -0.08 0.09 0.00 16 17 18 A A A Frequencies -- 893.6442 912.4508 924.7052 Red. masses -- 2.9562 2.4791 3.1967 Frc consts -- 1.3909 1.2161 1.6105 IR Inten -- 30.9626 17.2945 12.8151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.21 -0.01 0.13 0.15 0.01 -0.10 -0.02 2 1 -0.06 -0.24 0.29 -0.11 0.39 0.00 0.01 -0.41 0.11 3 6 0.03 0.03 -0.21 -0.01 -0.13 0.15 -0.01 -0.10 0.02 4 1 0.06 -0.24 -0.29 -0.11 -0.39 0.00 -0.01 -0.41 -0.11 5 8 0.02 0.05 0.02 -0.06 -0.02 -0.03 0.04 0.04 0.02 6 8 -0.02 0.05 -0.02 -0.06 0.02 -0.03 -0.04 0.04 -0.02 7 6 0.00 -0.11 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 8 1 0.00 -0.32 0.00 -0.05 0.00 -0.06 0.00 -0.28 0.00 9 1 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 10 6 0.02 0.03 0.13 -0.02 0.00 -0.03 -0.01 -0.09 -0.08 11 6 -0.03 -0.03 0.03 0.07 -0.10 -0.07 -0.01 0.26 0.02 12 6 0.03 -0.03 -0.03 0.07 0.10 -0.07 0.01 0.26 -0.02 13 6 -0.02 0.03 -0.13 -0.02 0.00 -0.03 0.01 -0.09 0.08 14 1 -0.07 -0.12 0.24 0.13 0.09 -0.12 0.01 -0.21 0.03 15 1 0.00 -0.05 0.04 0.27 -0.09 -0.25 0.04 0.22 0.03 16 1 0.00 -0.05 -0.04 0.27 0.09 -0.25 -0.04 0.22 -0.03 17 1 0.07 -0.12 -0.24 0.13 -0.09 -0.12 -0.01 -0.21 -0.03 18 6 0.09 0.01 -0.02 0.01 0.00 0.03 0.00 -0.06 -0.03 19 1 0.25 -0.04 0.22 0.08 -0.21 -0.03 0.12 -0.18 0.08 20 1 -0.13 -0.01 0.02 0.08 0.15 -0.05 -0.08 -0.16 0.02 21 6 -0.09 0.01 0.02 0.01 0.00 0.03 0.00 -0.06 0.03 22 1 -0.25 -0.04 -0.22 0.08 0.21 -0.03 -0.12 -0.18 -0.08 23 1 0.13 -0.01 -0.02 0.08 -0.15 -0.05 0.08 -0.16 -0.02 19 20 21 A A A Frequencies -- 954.6663 965.7144 966.1955 Red. masses -- 1.5863 2.2656 1.8350 Frc consts -- 0.8518 1.2449 1.0093 IR Inten -- 5.6123 1.0097 0.4169 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.03 0.06 -0.03 0.01 0.01 0.01 2 1 0.02 -0.06 0.05 -0.05 0.11 -0.05 0.09 0.01 0.00 3 6 0.00 0.00 -0.02 -0.03 -0.06 -0.03 -0.01 0.01 -0.01 4 1 -0.02 -0.06 -0.05 -0.05 -0.11 -0.05 -0.09 0.01 0.00 5 8 -0.01 0.01 0.00 0.01 0.03 0.02 -0.01 0.03 -0.01 6 8 0.01 0.01 0.00 0.01 -0.03 0.02 0.01 0.03 0.01 7 6 0.00 -0.03 0.00 0.05 0.00 -0.02 0.00 -0.07 0.00 8 1 0.00 -0.06 0.00 0.09 0.00 0.22 0.00 -0.19 0.00 9 1 0.00 0.03 0.00 -0.14 0.00 -0.04 0.00 0.07 0.00 10 6 -0.12 0.00 0.07 0.00 0.00 0.02 -0.10 0.01 -0.08 11 6 0.00 0.02 -0.01 0.06 0.08 0.04 -0.03 -0.04 0.02 12 6 0.00 0.02 0.01 0.06 -0.08 0.04 0.03 -0.04 -0.02 13 6 0.12 0.00 -0.07 0.00 0.00 0.02 0.10 0.01 0.08 14 1 0.57 -0.10 0.07 0.06 -0.09 0.09 0.33 0.19 -0.24 15 1 0.02 0.01 0.01 0.54 0.06 0.13 -0.01 -0.03 0.00 16 1 -0.02 0.01 -0.01 0.54 -0.06 0.13 0.01 -0.03 0.00 17 1 -0.57 -0.10 -0.07 0.06 0.09 0.09 -0.33 0.19 0.24 18 6 -0.03 0.00 0.07 -0.11 -0.14 -0.06 -0.04 0.00 -0.12 19 1 -0.16 -0.01 -0.17 -0.08 -0.11 -0.04 0.11 0.04 0.16 20 1 0.26 -0.03 0.02 -0.07 -0.18 -0.02 -0.41 0.11 -0.08 21 6 0.03 0.00 -0.07 -0.11 0.14 -0.06 0.04 0.00 0.12 22 1 0.16 -0.01 0.17 -0.08 0.11 -0.04 -0.11 0.04 -0.16 23 1 -0.26 -0.03 -0.02 -0.08 0.18 -0.02 0.41 0.11 0.08 22 23 24 A A A Frequencies -- 988.6935 1000.3102 1034.8285 Red. masses -- 1.8858 1.7080 2.0048 Frc consts -- 1.0861 1.0069 1.2649 IR Inten -- 42.1561 14.3304 3.5324 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.03 -0.05 0.05 -0.02 0.00 0.02 -0.04 2 1 0.35 -0.05 -0.01 -0.04 0.02 -0.01 0.14 0.40 -0.22 3 6 -0.07 0.01 0.03 -0.05 -0.05 -0.02 0.00 -0.02 -0.04 4 1 -0.35 -0.05 0.01 -0.04 -0.02 -0.01 0.14 -0.40 -0.22 5 8 -0.03 0.08 -0.01 -0.01 0.01 0.04 0.01 0.02 -0.01 6 8 0.03 0.08 0.01 -0.01 -0.01 0.04 0.01 -0.02 -0.01 7 6 0.00 -0.18 0.00 0.16 0.00 -0.10 0.01 0.00 0.04 8 1 0.00 -0.61 0.00 0.30 0.00 0.68 -0.01 0.00 -0.06 9 1 0.00 0.23 0.00 -0.53 0.00 -0.18 0.10 0.00 0.04 10 6 0.05 0.01 -0.02 0.01 0.00 0.00 0.01 0.02 0.15 11 6 0.00 -0.03 0.00 -0.04 -0.01 -0.01 -0.02 0.11 -0.07 12 6 0.00 -0.03 0.00 -0.04 0.01 -0.01 -0.02 -0.11 -0.07 13 6 -0.05 0.01 0.02 0.01 0.00 0.00 0.01 -0.02 0.15 14 1 -0.19 0.07 -0.04 -0.05 0.03 -0.02 0.00 0.13 0.07 15 1 -0.04 -0.02 0.03 -0.08 -0.01 -0.10 -0.13 0.10 -0.29 16 1 0.04 -0.02 -0.03 -0.08 0.01 -0.10 -0.13 -0.10 -0.29 17 1 0.19 0.07 0.04 -0.05 -0.03 -0.02 0.00 -0.13 0.07 18 6 -0.04 0.00 0.05 0.05 0.04 0.02 0.00 0.02 -0.01 19 1 -0.17 0.05 -0.14 0.00 0.09 0.00 0.01 -0.03 -0.03 20 1 0.16 0.02 0.01 0.03 0.04 0.01 -0.16 0.23 -0.08 21 6 0.04 0.00 -0.05 0.05 -0.04 0.02 0.00 -0.02 -0.01 22 1 0.17 0.05 0.14 0.00 -0.09 0.00 0.01 0.03 -0.03 23 1 -0.16 0.02 -0.01 0.03 -0.04 0.01 -0.16 -0.23 -0.08 25 26 27 A A A Frequencies -- 1049.8264 1062.0684 1067.9604 Red. masses -- 2.2839 1.6435 1.2994 Frc consts -- 1.4830 1.0922 0.8732 IR Inten -- 2.2180 2.9332 4.4653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 -0.06 0.06 -0.02 0.04 -0.05 -0.01 0.00 2 1 -0.28 0.25 -0.12 0.00 -0.24 0.12 -0.25 0.03 -0.01 3 6 -0.03 -0.09 -0.06 -0.06 -0.02 -0.04 0.05 -0.01 0.00 4 1 -0.28 -0.25 -0.12 0.00 -0.24 -0.12 0.25 0.03 0.01 5 8 0.01 0.10 -0.03 0.06 0.00 0.01 -0.03 -0.04 0.02 6 8 0.01 -0.10 -0.03 -0.06 0.00 -0.01 0.03 -0.04 -0.02 7 6 0.08 0.00 0.18 0.00 0.04 0.00 0.00 0.07 0.00 8 1 0.00 0.00 -0.12 0.00 0.19 0.00 0.00 -0.42 0.00 9 1 0.35 0.00 0.18 0.00 -0.45 0.00 0.00 0.68 0.00 10 6 0.00 0.00 -0.05 0.01 0.00 0.01 0.01 -0.01 0.01 11 6 -0.06 -0.02 0.04 -0.09 -0.01 0.00 -0.05 0.01 -0.01 12 6 -0.06 0.02 0.04 0.09 -0.01 0.00 0.05 0.01 0.01 13 6 0.00 0.00 -0.05 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 14 1 -0.04 -0.09 0.02 -0.05 0.02 -0.01 -0.02 -0.06 0.05 15 1 0.03 -0.02 -0.04 -0.45 0.00 0.04 -0.28 0.01 -0.06 16 1 0.03 0.02 -0.04 0.45 0.00 -0.04 0.28 0.01 0.06 17 1 -0.04 0.09 0.02 0.05 0.02 0.01 0.02 -0.06 -0.05 18 6 0.03 0.03 0.03 -0.09 0.02 0.00 -0.04 0.01 -0.01 19 1 -0.16 0.30 -0.06 -0.16 0.07 -0.10 -0.04 0.02 -0.03 20 1 0.16 -0.20 0.10 -0.02 0.18 -0.06 -0.04 0.10 -0.04 21 6 0.03 -0.03 0.03 0.09 0.02 0.00 0.04 0.01 0.01 22 1 -0.16 -0.30 -0.06 0.16 0.07 0.10 0.04 0.02 0.03 23 1 0.16 0.20 0.10 0.02 0.18 0.06 0.04 0.10 0.04 28 29 30 A A A Frequencies -- 1081.8172 1086.5760 1108.9092 Red. masses -- 2.9915 1.5282 1.5152 Frc consts -- 2.0628 1.0631 1.0978 IR Inten -- 14.2238 14.3046 40.2107 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.10 0.09 0.04 0.01 0.05 -0.05 -0.01 2 1 0.06 0.25 -0.05 0.24 0.16 -0.06 -0.04 0.38 -0.20 3 6 -0.19 -0.01 -0.10 0.09 -0.04 0.01 0.05 0.05 -0.01 4 1 -0.06 0.25 0.05 0.24 -0.16 -0.06 -0.04 -0.38 -0.20 5 8 0.09 -0.06 0.08 -0.02 -0.06 0.01 -0.05 -0.01 -0.01 6 8 -0.09 -0.06 -0.08 -0.02 0.06 0.01 -0.05 0.01 -0.01 7 6 0.00 0.19 0.00 -0.08 0.00 -0.09 0.07 0.00 0.02 8 1 0.00 -0.57 0.00 -0.06 0.00 -0.05 0.07 0.00 0.12 9 1 0.00 0.18 0.00 -0.15 0.00 -0.08 -0.06 0.00 0.00 10 6 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 11 6 0.03 -0.01 0.02 -0.02 0.02 0.02 0.07 -0.01 0.03 12 6 -0.03 -0.01 -0.02 -0.02 -0.02 0.02 0.07 0.01 0.03 13 6 0.01 0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 -0.03 14 1 0.02 0.12 -0.09 0.01 -0.12 0.09 0.08 -0.22 0.12 15 1 0.29 -0.01 0.23 0.01 0.02 -0.19 -0.30 -0.02 0.30 16 1 -0.29 -0.01 -0.23 0.01 -0.02 -0.19 -0.30 0.02 0.30 17 1 -0.02 0.12 0.09 0.01 0.12 0.09 0.08 0.22 0.12 18 6 0.00 -0.02 0.01 -0.02 0.02 0.02 -0.04 0.04 -0.02 19 1 -0.03 -0.01 -0.02 -0.24 0.32 -0.11 0.08 -0.14 0.04 20 1 0.04 -0.08 0.03 0.20 -0.29 0.11 0.00 -0.01 0.00 21 6 0.00 -0.02 -0.01 -0.02 -0.02 0.02 -0.04 -0.04 -0.02 22 1 0.03 -0.01 0.02 -0.24 -0.32 -0.11 0.08 0.14 0.04 23 1 -0.04 -0.08 -0.03 0.20 0.29 0.11 0.00 0.01 0.00 31 32 33 A A A Frequencies -- 1115.2654 1115.6030 1144.4442 Red. masses -- 1.3583 1.3122 1.1291 Frc consts -- 0.9954 0.9622 0.8713 IR Inten -- 0.6760 0.9116 0.3451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.04 -0.01 0.01 0.04 0.00 0.01 2 1 0.16 0.25 -0.13 -0.03 -0.09 0.04 0.04 0.19 -0.07 3 6 -0.01 0.04 0.00 0.04 -0.01 -0.01 -0.04 0.00 -0.01 4 1 0.16 -0.25 -0.13 0.03 -0.09 -0.04 -0.04 0.19 0.07 5 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 6 8 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.01 0.00 0.02 0.00 0.06 0.00 0.00 -0.05 0.00 9 1 -0.02 0.00 -0.01 0.00 0.06 0.00 0.00 -0.10 0.00 10 6 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 -0.02 0.01 11 6 -0.05 -0.03 -0.04 0.01 -0.01 0.05 -0.01 0.01 -0.03 12 6 -0.05 0.03 -0.04 -0.01 -0.01 -0.05 0.01 0.01 0.03 13 6 0.00 0.01 0.01 0.00 0.02 0.03 0.00 -0.02 -0.01 14 1 -0.05 0.35 -0.26 -0.02 0.16 -0.12 0.01 -0.17 0.12 15 1 0.00 -0.03 0.39 0.04 -0.02 0.37 0.11 0.02 -0.42 16 1 0.00 0.03 0.39 -0.04 -0.02 -0.37 -0.11 0.02 0.42 17 1 -0.05 -0.35 -0.26 0.02 0.16 0.12 -0.01 -0.17 -0.12 18 6 0.04 -0.08 0.03 -0.01 -0.01 0.09 -0.03 0.00 0.03 19 1 -0.07 0.07 -0.03 0.12 -0.41 -0.01 0.10 -0.27 0.04 20 1 0.09 -0.10 0.04 0.00 0.32 -0.06 -0.12 0.32 -0.08 21 6 0.04 0.08 0.03 0.01 -0.01 -0.09 0.03 0.00 -0.03 22 1 -0.07 -0.07 -0.03 -0.12 -0.41 0.01 -0.10 -0.27 -0.04 23 1 0.09 0.10 0.04 0.00 0.32 0.06 0.12 0.32 0.08 34 35 36 A A A Frequencies -- 1145.4775 1156.0693 1184.0077 Red. masses -- 4.0570 1.7042 1.4844 Frc consts -- 3.1364 1.3419 1.2261 IR Inten -- 155.3328 6.3852 2.3126 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.08 0.05 -0.08 -0.06 0.00 0.02 -0.02 0.01 2 1 -0.15 -0.36 0.16 -0.09 -0.02 -0.01 -0.08 -0.03 0.02 3 6 0.18 0.08 0.05 -0.08 0.06 0.00 0.02 0.02 0.01 4 1 -0.15 0.36 0.16 -0.09 0.02 -0.01 -0.08 0.03 0.02 5 8 -0.18 0.03 -0.09 0.02 0.01 0.01 -0.02 0.00 0.00 6 8 -0.18 -0.03 -0.09 0.02 -0.01 0.01 -0.02 0.00 0.00 7 6 0.19 0.00 0.12 0.01 0.00 0.01 0.01 0.00 0.00 8 1 0.13 0.00 0.13 0.02 0.00 0.05 0.01 0.00 0.00 9 1 -0.13 0.00 0.03 0.06 0.00 0.02 -0.03 0.00 0.00 10 6 0.01 0.02 0.04 -0.02 0.02 0.01 0.00 0.00 0.00 11 6 -0.03 0.04 -0.02 0.12 0.02 0.00 0.05 0.03 0.01 12 6 -0.03 -0.04 -0.02 0.12 -0.02 0.00 0.05 -0.03 0.01 13 6 0.01 -0.02 0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 14 1 -0.03 0.23 -0.12 0.08 0.31 -0.22 0.01 0.20 -0.15 15 1 0.01 0.05 -0.29 -0.19 0.04 -0.24 0.30 0.00 0.24 16 1 0.01 -0.05 -0.29 -0.19 -0.04 -0.24 0.30 0.00 0.24 17 1 -0.03 -0.23 -0.12 0.08 -0.31 -0.22 0.01 -0.20 -0.15 18 6 0.00 -0.09 0.01 -0.06 0.04 0.00 -0.04 0.13 -0.01 19 1 -0.07 0.02 -0.03 -0.04 -0.02 -0.03 -0.21 0.34 -0.11 20 1 0.03 -0.11 0.02 0.27 -0.35 0.10 -0.15 0.26 -0.06 21 6 0.00 0.09 0.01 -0.06 -0.04 0.00 -0.04 -0.13 -0.01 22 1 -0.07 -0.02 -0.03 -0.04 0.02 -0.03 -0.21 -0.34 -0.11 23 1 0.03 0.11 0.02 0.27 0.35 0.10 -0.15 -0.26 -0.06 37 38 39 A A A Frequencies -- 1194.9584 1214.1873 1216.4640 Red. masses -- 1.8936 1.6069 1.6125 Frc consts -- 1.5931 1.3957 1.4059 IR Inten -- 0.7875 9.8705 0.6462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 -0.09 -0.05 0.04 -0.06 -0.10 0.08 2 1 -0.32 0.17 -0.06 0.57 -0.08 0.02 0.11 0.51 -0.21 3 6 0.02 -0.03 -0.02 -0.09 0.05 0.04 0.06 -0.10 -0.08 4 1 0.32 0.17 0.06 0.57 0.08 0.02 -0.11 0.51 0.21 5 8 -0.01 0.03 -0.03 -0.03 0.05 -0.04 -0.01 0.03 -0.01 6 8 0.01 0.03 0.03 -0.03 -0.05 -0.04 0.01 0.03 0.01 7 6 0.00 -0.04 0.00 0.06 0.00 0.05 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.04 0.00 0.05 0.00 -0.10 0.00 9 1 0.00 -0.14 0.00 0.05 0.00 0.03 0.00 -0.28 0.00 10 6 0.03 0.01 0.01 0.00 -0.01 0.01 -0.01 0.01 -0.04 11 6 -0.16 0.01 -0.01 0.02 -0.03 -0.06 0.02 0.03 0.05 12 6 0.16 0.01 0.01 0.02 0.03 -0.06 -0.02 0.03 -0.05 13 6 -0.03 0.01 -0.01 0.00 0.01 0.01 0.01 0.01 0.04 14 1 -0.04 0.00 0.01 0.05 -0.24 0.18 0.00 -0.06 0.03 15 1 0.50 -0.01 0.18 0.16 -0.03 0.04 -0.31 0.02 0.09 16 1 -0.50 -0.01 -0.18 0.16 0.03 0.04 0.31 0.02 -0.09 17 1 0.04 0.00 -0.01 0.05 0.24 0.18 0.00 -0.06 -0.03 18 6 -0.08 0.00 -0.03 0.00 0.02 0.01 0.01 0.01 0.01 19 1 -0.08 0.02 -0.05 -0.05 0.10 -0.01 -0.01 0.03 -0.02 20 1 0.08 -0.11 0.01 0.09 -0.03 0.01 0.06 -0.06 0.02 21 6 0.08 0.00 0.03 0.00 -0.02 0.01 -0.01 0.01 -0.01 22 1 0.08 0.02 0.05 -0.05 -0.10 -0.01 0.01 0.03 0.02 23 1 -0.08 -0.11 -0.01 0.09 0.03 0.01 -0.06 -0.06 -0.02 40 41 42 A A A Frequencies -- 1232.2896 1234.3355 1266.0147 Red. masses -- 1.6116 1.8910 1.4280 Frc consts -- 1.4419 1.6975 1.3485 IR Inten -- 3.6868 3.3425 0.0053 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 -0.05 0.02 0.16 -0.01 0.00 0.01 0.02 2 1 -0.50 0.05 -0.03 0.42 -0.17 0.10 -0.26 -0.04 0.04 3 6 -0.08 -0.01 0.05 0.02 -0.16 -0.01 0.00 0.01 -0.02 4 1 0.50 0.05 0.03 0.42 0.17 0.10 0.26 -0.04 -0.04 5 8 -0.04 0.03 -0.05 -0.02 0.03 -0.03 -0.02 0.01 -0.02 6 8 0.04 0.03 0.05 -0.02 -0.03 -0.03 0.02 0.01 0.02 7 6 0.00 -0.03 0.00 0.00 0.00 0.03 0.00 0.01 0.00 8 1 0.00 -0.31 0.00 -0.04 0.00 -0.13 0.00 -0.18 0.00 9 1 0.00 -0.36 0.00 -0.07 0.00 0.00 0.00 -0.20 0.00 10 6 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 -0.05 0.02 11 6 0.07 0.00 -0.07 0.01 0.05 0.06 0.00 0.01 0.12 12 6 -0.07 0.00 0.07 0.01 -0.05 0.06 0.00 0.01 -0.12 13 6 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.05 -0.02 14 1 0.02 -0.03 0.04 -0.02 0.22 -0.17 -0.03 0.34 -0.27 15 1 -0.16 -0.01 0.23 -0.21 0.03 0.21 0.00 0.03 -0.39 16 1 0.16 -0.01 -0.23 -0.21 -0.03 0.21 0.00 0.03 0.39 17 1 -0.02 -0.03 -0.04 -0.02 -0.22 -0.17 0.03 0.34 0.27 18 6 0.03 0.00 0.00 -0.02 0.05 -0.02 0.02 0.01 0.03 19 1 0.04 -0.05 0.01 0.15 -0.18 0.10 -0.08 -0.01 -0.13 20 1 -0.12 0.04 0.00 0.03 -0.06 0.01 0.01 -0.08 0.05 21 6 -0.03 0.00 0.00 -0.02 -0.05 -0.02 -0.02 0.01 -0.03 22 1 -0.04 -0.05 -0.01 0.15 0.18 0.10 0.08 -0.01 0.13 23 1 0.12 0.04 0.00 0.03 0.06 0.01 -0.01 -0.08 -0.05 43 44 45 A A A Frequencies -- 1269.8641 1284.4811 1290.7371 Red. masses -- 1.6494 1.1249 1.1238 Frc consts -- 1.5671 1.0935 1.1031 IR Inten -- 9.3141 19.1611 3.7934 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.02 -0.01 0.01 -0.01 0.02 0.01 0.00 2 1 0.10 0.14 -0.10 0.01 -0.01 0.00 0.06 -0.01 0.01 3 6 0.02 0.07 -0.02 0.01 0.01 0.01 0.02 -0.01 0.00 4 1 0.10 -0.14 -0.10 -0.01 -0.01 0.00 0.06 0.01 0.01 5 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.01 6 8 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 7 6 0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.00 -0.05 8 1 0.02 0.00 0.04 0.00 -0.15 0.00 0.12 0.00 0.65 9 1 0.02 0.00 0.00 0.00 -0.14 0.00 0.70 0.00 0.10 10 6 0.01 0.00 -0.02 0.00 -0.02 0.02 0.00 0.00 -0.01 11 6 -0.10 0.01 0.07 0.02 0.01 0.00 0.00 0.00 0.02 12 6 -0.10 -0.01 0.07 -0.02 0.01 0.00 0.00 0.00 0.02 13 6 0.01 0.00 -0.02 0.00 -0.02 -0.02 0.00 0.00 -0.01 14 1 -0.05 0.09 -0.08 0.00 0.10 -0.07 -0.01 0.03 -0.03 15 1 0.43 0.01 -0.14 -0.01 0.01 -0.02 -0.02 0.00 -0.03 16 1 0.43 -0.01 -0.14 0.01 0.01 0.02 -0.02 0.00 -0.03 17 1 -0.05 -0.09 -0.08 0.00 0.10 0.07 -0.01 -0.03 -0.03 18 6 0.00 0.09 -0.02 -0.04 -0.03 -0.02 -0.01 -0.01 -0.01 19 1 0.25 -0.30 0.13 0.18 0.17 0.42 0.02 0.07 0.09 20 1 0.09 -0.17 0.06 0.42 0.16 -0.14 0.05 0.09 -0.05 21 6 0.00 -0.09 -0.02 0.04 -0.03 0.02 -0.01 0.01 -0.01 22 1 0.25 0.30 0.13 -0.18 0.17 -0.42 0.02 -0.07 0.09 23 1 0.09 0.17 0.06 -0.42 0.16 0.14 0.05 -0.09 -0.05 46 47 48 A A A Frequencies -- 1293.4299 1293.8524 1296.3748 Red. masses -- 1.6117 1.1328 1.6124 Frc consts -- 1.5886 1.1173 1.5966 IR Inten -- 6.4970 22.7822 0.2092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.02 0.01 0.01 0.01 0.06 -0.02 0.02 2 1 0.07 -0.15 0.07 -0.03 -0.05 0.03 -0.29 0.04 -0.01 3 6 0.06 0.04 0.02 0.01 -0.01 0.01 -0.06 -0.02 -0.02 4 1 -0.07 -0.15 -0.07 -0.03 0.05 0.03 0.29 0.04 0.01 5 8 -0.04 -0.02 -0.01 0.00 0.00 0.00 0.02 0.02 0.00 6 8 0.04 -0.02 0.01 0.00 0.00 0.00 -0.02 0.02 0.00 7 6 0.00 0.10 0.00 -0.02 0.00 -0.01 0.00 -0.09 0.00 8 1 0.00 -0.52 0.00 0.03 0.00 0.16 0.00 0.39 0.00 9 1 0.00 -0.47 0.00 0.18 0.00 0.03 0.00 0.35 0.00 10 6 0.00 0.05 -0.08 0.00 0.00 0.01 -0.01 0.03 -0.07 11 6 -0.02 -0.02 0.04 0.00 0.01 -0.03 0.01 0.00 0.07 12 6 0.02 -0.02 -0.04 0.00 -0.01 -0.03 -0.01 0.00 -0.07 13 6 0.00 0.05 0.08 0.00 0.00 0.01 0.01 0.03 0.07 14 1 0.01 -0.26 0.17 0.01 -0.03 0.03 0.01 -0.14 0.08 15 1 0.14 -0.02 0.00 0.00 0.00 0.08 0.04 0.01 -0.04 16 1 -0.14 -0.02 0.00 0.00 0.00 0.08 -0.04 0.01 0.04 17 1 -0.01 -0.26 -0.17 0.01 0.03 0.03 -0.01 -0.14 -0.08 18 6 0.04 -0.04 0.02 0.04 0.04 0.02 0.04 -0.07 0.03 19 1 -0.12 0.19 -0.07 -0.12 -0.26 -0.39 -0.13 0.34 0.04 20 1 -0.07 0.14 -0.04 -0.34 -0.28 0.17 0.05 0.28 -0.11 21 6 -0.04 -0.04 -0.02 0.04 -0.04 0.02 -0.04 -0.07 -0.03 22 1 0.12 0.19 0.07 -0.12 0.26 -0.39 0.13 0.34 -0.04 23 1 0.07 0.14 0.04 -0.34 0.28 0.17 -0.05 0.28 0.11 49 50 51 A A A Frequencies -- 1312.0938 1332.5376 1746.0179 Red. masses -- 1.7613 1.7888 8.3661 Frc consts -- 1.7866 1.8715 15.0269 IR Inten -- 19.8152 16.7202 0.0081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.01 -0.04 -0.02 0.00 0.00 -0.01 0.00 2 1 0.27 0.12 -0.08 0.18 0.08 -0.04 0.01 0.01 -0.01 3 6 -0.03 0.04 -0.01 0.04 -0.02 0.00 0.00 0.01 0.00 4 1 0.27 -0.12 -0.08 -0.18 0.08 0.04 0.01 -0.01 -0.01 5 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 0.00 9 1 -0.07 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 10 6 -0.01 0.00 -0.06 0.01 -0.05 0.10 0.00 0.57 -0.05 11 6 0.03 -0.05 0.14 -0.02 0.06 -0.08 0.00 -0.04 0.00 12 6 0.03 0.05 0.14 0.02 0.06 0.08 0.00 0.04 0.00 13 6 -0.01 0.00 -0.06 -0.01 -0.05 -0.10 0.00 -0.57 -0.05 14 1 0.00 0.11 -0.13 -0.02 0.26 -0.15 0.03 0.15 0.29 15 1 -0.08 -0.02 -0.31 0.08 0.03 0.11 0.02 0.01 0.24 16 1 -0.08 0.02 -0.31 -0.08 0.03 -0.11 0.02 -0.01 0.24 17 1 0.00 -0.11 -0.13 0.02 0.26 0.15 0.03 -0.15 0.29 18 6 0.03 -0.06 -0.01 0.07 -0.07 0.02 0.00 -0.01 0.00 19 1 -0.13 0.04 -0.18 -0.18 0.28 -0.10 0.00 0.01 0.00 20 1 -0.39 0.16 -0.03 -0.27 0.33 -0.09 -0.01 0.01 0.00 21 6 0.03 0.06 -0.01 -0.07 -0.07 -0.02 0.00 0.01 0.00 22 1 -0.13 -0.04 -0.18 0.18 0.28 0.10 0.00 -0.01 0.00 23 1 -0.39 -0.16 -0.03 0.27 0.33 0.09 -0.01 -0.01 0.00 52 53 54 A A A Frequencies -- 2660.3580 2666.6076 2688.6561 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5435 4.5299 4.6514 IR Inten -- 22.5394 0.1319 66.6707 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.03 -0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 0.03 -0.06 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.48 0.00 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 -0.13 0.00 0.86 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.00 0.05 0.03 0.00 -0.06 19 1 0.00 0.00 0.00 0.40 0.18 -0.24 -0.39 -0.18 0.23 20 1 0.00 0.00 0.00 -0.08 -0.19 -0.46 0.07 0.19 0.46 21 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.03 0.00 -0.06 22 1 0.00 0.00 0.00 -0.40 0.18 0.24 -0.39 0.18 0.23 23 1 0.00 0.00 0.00 0.08 -0.19 0.46 0.07 -0.19 0.46 55 56 57 A A A Frequencies -- 2695.5757 2702.2362 2705.1062 Red. masses -- 1.0673 1.0617 1.0493 Frc consts -- 4.5693 4.5675 4.5238 IR Inten -- 17.4659 70.2680 40.8776 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.04 0.00 -0.02 -0.04 0.00 0.01 0.02 2 1 0.03 0.28 0.64 0.02 0.25 0.57 -0.01 -0.12 -0.28 3 6 0.00 -0.03 0.04 0.00 0.02 -0.04 0.00 -0.01 0.02 4 1 -0.03 0.28 -0.64 0.02 -0.25 0.57 -0.01 0.12 -0.28 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.05 0.00 -0.02 8 1 0.00 0.00 0.00 0.37 0.00 -0.09 0.76 0.00 -0.18 9 1 0.00 0.00 0.00 -0.05 0.00 0.23 -0.09 0.00 0.43 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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 16 1 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 -0.01 0.01 -0.04 -0.02 0.02 0.02 0.01 -0.01 20 1 0.00 0.01 0.01 0.01 0.01 0.03 0.00 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.02 -0.01 -0.01 -0.04 0.02 0.02 0.02 -0.01 -0.01 23 1 0.00 0.01 -0.01 0.01 -0.01 0.03 0.00 0.00 -0.01 58 59 60 A A A Frequencies -- 2717.5410 2718.9937 2748.0753 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6531 4.6806 IR Inten -- 97.7822 1.2229 27.2796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.02 0.04 0.00 -0.04 -0.08 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.02 -0.04 0.00 0.04 -0.08 0.00 0.00 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.00 0.00 12 6 0.00 -0.05 0.00 0.00 0.05 0.00 0.01 0.00 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 15 1 0.01 0.70 0.03 0.01 0.69 0.03 0.00 -0.04 0.00 16 1 -0.01 0.70 -0.03 0.01 -0.69 0.03 0.00 -0.04 0.00 17 1 0.00 -0.02 0.03 0.00 0.04 -0.05 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 19 1 -0.02 -0.01 0.01 0.03 0.02 -0.02 -0.39 -0.17 0.27 20 1 0.00 -0.01 -0.03 0.00 0.02 0.04 -0.05 -0.17 -0.46 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 22 1 0.02 -0.01 -0.01 0.03 -0.02 -0.02 0.39 -0.17 -0.27 23 1 0.00 -0.01 0.03 0.00 -0.02 0.04 0.05 -0.17 0.46 61 62 63 A A A Frequencies -- 2748.7221 2765.9750 2778.5928 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6523 4.8299 4.9338 IR Inten -- 55.9935 93.7813 73.7344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 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 -0.04 -0.04 0.00 -0.04 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 14 1 0.00 0.02 0.03 0.05 0.42 0.56 0.05 0.42 0.56 15 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 16 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 17 1 0.00 -0.02 0.03 -0.05 0.42 -0.56 0.05 -0.42 0.56 18 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.39 0.17 -0.27 0.00 0.00 0.00 -0.02 -0.01 0.01 20 1 0.05 0.17 0.46 0.00 0.00 0.00 0.00 -0.01 -0.02 21 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.39 -0.17 -0.27 0.00 0.00 0.00 -0.02 0.01 0.01 23 1 0.05 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.341671543.643411699.89244 X 0.99970 0.00000 0.02439 Y 0.00000 1.00000 0.00000 Z -0.02439 0.00000 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05611 0.05095 Rotational constants (GHZ): 2.02702 1.16914 1.06168 Zero-point vibrational energy 485025.4 (Joules/Mol) 115.92386 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.67 266.16 322.38 343.54 456.86 (Kelvin) 507.14 540.92 657.92 759.25 847.75 894.40 992.71 1084.63 1132.37 1201.17 1285.75 1312.81 1330.44 1373.55 1389.45 1390.14 1422.51 1439.22 1488.89 1510.46 1528.08 1536.55 1556.49 1563.34 1595.47 1604.62 1605.10 1646.60 1648.08 1663.32 1703.52 1719.28 1746.94 1750.22 1772.99 1775.93 1821.51 1827.05 1848.08 1857.08 1860.95 1861.56 1865.19 1887.81 1917.22 2512.13 3827.66 3836.65 3868.37 3878.33 3887.91 3892.04 3909.93 3912.02 3953.86 3954.79 3979.62 3997.77 Zero-point correction= 0.184736 (Hartree/Particle) Thermal correction to Energy= 0.193007 Thermal correction to Enthalpy= 0.193951 Thermal correction to Gibbs Free Energy= 0.151865 Sum of electronic and zero-point Energies= 0.070679 Sum of electronic and thermal Energies= 0.078949 Sum of electronic and thermal Enthalpies= 0.079894 Sum of electronic and thermal Free Energies= 0.037807 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.113 34.987 88.578 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.336 29.025 18.373 Vibration 1 0.604 1.948 3.430 Vibration 2 0.631 1.860 2.277 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.781 1.812 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.055 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140378D-69 -69.852702 -160.841789 Total V=0 0.131818D+16 15.119975 34.815029 Vib (Bot) 0.348025D-83 -83.458390 -192.170044 Vib (Bot) 1 0.202653D+01 0.306752 0.706323 Vib (Bot) 2 0.108385D+01 0.034970 0.080523 Vib (Bot) 3 0.881276D+00 -0.054888 -0.126384 Vib (Bot) 4 0.821673D+00 -0.085301 -0.196413 Vib (Bot) 5 0.592880D+00 -0.227033 -0.522763 Vib (Bot) 6 0.522586D+00 -0.281842 -0.648966 Vib (Bot) 7 0.482269D+00 -0.316711 -0.729253 Vib (Bot) 8 0.372790D+00 -0.428535 -0.986739 Vib (Bot) 9 0.303712D+00 -0.517538 -1.191675 Vib (Bot) 10 0.256230D+00 -0.591371 -1.361682 Vib (V=0) 0.326803D+02 1.514286 3.486773 Vib (V=0) 1 0.258730D+01 0.412846 0.950613 Vib (V=0) 2 0.169362D+01 0.228817 0.526871 Vib (V=0) 3 0.151324D+01 0.179907 0.414251 Vib (V=0) 4 0.146185D+01 0.164901 0.379700 Vib (V=0) 5 0.127557D+01 0.105704 0.243392 Vib (V=0) 6 0.122325D+01 0.087517 0.201514 Vib (V=0) 7 0.119468D+01 0.077252 0.177880 Vib (V=0) 8 0.112368D+01 0.050641 0.116606 Vib (V=0) 9 0.108501D+01 0.035435 0.081593 Vib (V=0) 10 0.106183D+01 0.026055 0.059994 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547153D+06 5.738109 13.212484 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054849 0.000036180 -0.000060170 2 1 0.000000083 -0.000012777 0.000022979 3 6 0.000054758 -0.000036177 -0.000060094 4 1 0.000000089 0.000012802 0.000022892 5 8 -0.000042910 -0.000049353 -0.000030973 6 8 -0.000043088 0.000049260 -0.000031163 7 6 -0.000120113 0.000000119 0.000090576 8 1 0.000028893 0.000000012 0.000037559 9 1 -0.000033089 -0.000000059 -0.000032349 10 6 0.000019332 0.000006010 0.000024507 11 6 0.000030186 -0.000005490 -0.000013222 12 6 0.000030091 0.000005468 -0.000012890 13 6 0.000019598 -0.000005905 0.000024307 14 1 0.000000942 0.000000599 0.000000053 15 1 0.000001660 -0.000002426 -0.000002989 16 1 0.000001624 0.000002396 -0.000002979 17 1 0.000000936 -0.000000602 0.000000056 18 6 -0.000002853 0.000011120 0.000009887 19 1 0.000003327 0.000001745 0.000001124 20 1 -0.000002368 -0.000000419 0.000000871 21 6 -0.000002861 -0.000011182 0.000009993 22 1 0.000003323 -0.000001766 0.000001121 23 1 -0.000002411 0.000000445 0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120113 RMS 0.000029372 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102701 RMS 0.000019685 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00424 0.00588 0.01010 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03939 0.04089 0.04772 0.04967 0.05628 Eigenvalues --- 0.05809 0.06162 0.06204 0.06533 0.07039 Eigenvalues --- 0.07177 0.07192 0.07645 0.07919 0.08494 Eigenvalues --- 0.09004 0.09541 0.09741 0.09754 0.10041 Eigenvalues --- 0.14220 0.16119 0.18080 0.22181 0.23160 Eigenvalues --- 0.23588 0.24649 0.25110 0.25210 0.25389 Eigenvalues --- 0.25393 0.25538 0.25612 0.25892 0.26697 Eigenvalues --- 0.27423 0.28020 0.29416 0.30043 0.30078 Eigenvalues --- 0.30581 0.31568 0.33300 0.33949 0.34247 Eigenvalues --- 0.42132 0.46295 0.64207 Angle between quadratic step and forces= 63.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018306 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09026 -0.00003 0.00000 -0.00011 -0.00011 2.09015 R2 2.94547 0.00003 0.00000 0.00007 0.00007 2.94554 R3 2.72871 0.00010 0.00000 0.00022 0.00022 2.72893 R4 2.93523 0.00005 0.00000 0.00006 0.00006 2.93529 R5 2.09026 -0.00003 0.00000 -0.00011 -0.00011 2.09015 R6 2.72871 0.00010 0.00000 0.00022 0.00022 2.72893 R7 2.93523 0.00005 0.00000 0.00006 0.00006 2.93529 R8 2.72093 0.00008 0.00000 0.00019 0.00019 2.72112 R9 2.72093 0.00008 0.00000 0.00019 0.00019 2.72112 R10 2.07545 -0.00004 0.00000 -0.00019 -0.00019 2.07526 R11 2.07704 -0.00004 0.00000 -0.00018 -0.00018 2.07685 R12 2.86170 0.00003 0.00000 0.00005 0.00005 2.86175 R13 2.53483 0.00000 0.00000 -0.00001 -0.00001 2.53482 R14 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R15 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R16 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R17 2.86170 0.00003 0.00000 0.00005 0.00005 2.86175 R18 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R19 2.93754 -0.00001 0.00000 -0.00002 -0.00002 2.93752 R20 2.03747 0.00000 0.00000 -0.00001 -0.00001 2.03747 R21 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R22 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 R23 2.92251 0.00001 0.00000 0.00004 0.00004 2.92255 R24 2.08711 0.00000 0.00000 0.00001 0.00001 2.08711 R25 2.08388 0.00000 0.00000 0.00000 0.00000 2.08388 A1 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A2 1.81349 -0.00001 0.00000 -0.00012 -0.00012 1.81336 A3 1.95560 -0.00001 0.00000 -0.00005 -0.00005 1.95555 A4 1.83188 -0.00001 0.00000 -0.00005 -0.00005 1.83183 A5 1.91424 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A6 1.94887 0.00003 0.00000 0.00029 0.00029 1.94916 A7 1.99416 0.00000 0.00000 -0.00003 -0.00003 1.99413 A8 1.83188 -0.00001 0.00000 -0.00005 -0.00005 1.83183 A9 1.91424 -0.00001 0.00000 -0.00002 -0.00002 1.91422 A10 1.81349 -0.00001 0.00000 -0.00012 -0.00012 1.81336 A11 1.95560 -0.00001 0.00000 -0.00005 -0.00005 1.95555 A12 1.94887 0.00003 0.00000 0.00029 0.00029 1.94916 A13 1.90011 0.00004 0.00000 0.00004 0.00004 1.90015 A14 1.90011 0.00004 0.00000 0.00004 0.00004 1.90015 A15 1.85502 -0.00005 0.00000 -0.00024 -0.00024 1.85478 A16 1.87252 0.00002 0.00000 0.00013 0.00013 1.87265 A17 1.91523 0.00002 0.00000 0.00013 0.00013 1.91536 A18 1.87252 0.00002 0.00000 0.00013 0.00013 1.87265 A19 1.91523 0.00002 0.00000 0.00013 0.00013 1.91536 A20 2.02534 -0.00003 0.00000 -0.00029 -0.00029 2.02505 A21 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A22 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A23 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A24 1.90121 0.00002 0.00000 0.00016 0.00016 1.90137 A25 1.92728 -0.00001 0.00000 -0.00004 -0.00004 1.92724 A26 1.85042 0.00000 0.00000 -0.00002 -0.00002 1.85041 A27 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A28 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87230 A29 1.94969 0.00000 0.00000 -0.00001 -0.00001 1.94969 A30 1.90121 0.00002 0.00000 0.00016 0.00016 1.90137 A31 1.92728 -0.00001 0.00000 -0.00004 -0.00004 1.92724 A32 1.85043 0.00000 0.00000 -0.00002 -0.00002 1.85041 A33 1.95859 0.00000 0.00000 0.00001 0.00001 1.95860 A34 1.87242 -0.00002 0.00000 -0.00012 -0.00012 1.87230 A35 1.94969 0.00000 0.00000 -0.00001 -0.00001 1.94969 A36 2.00109 0.00000 0.00000 -0.00001 -0.00001 2.00108 A37 2.20504 0.00000 0.00000 0.00001 0.00001 2.20505 A38 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A39 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A40 1.92604 0.00000 0.00000 -0.00001 -0.00001 1.92603 A41 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A42 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 A43 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A44 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A45 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A46 1.90653 0.00000 0.00000 0.00002 0.00002 1.90655 A47 1.92604 0.00000 0.00000 -0.00001 -0.00001 1.92603 A48 1.92454 0.00000 0.00000 0.00001 0.00001 1.92455 A49 1.93435 0.00000 0.00000 -0.00002 -0.00002 1.93433 A50 1.85322 0.00000 0.00000 0.00001 0.00001 1.85323 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.97494 0.00002 0.00000 0.00019 0.00019 -1.97474 D3 2.21232 -0.00001 0.00000 -0.00011 -0.00011 2.21221 D4 1.97494 -0.00002 0.00000 -0.00020 -0.00020 1.97474 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.09593 -0.00003 0.00000 -0.00030 -0.00030 -2.09623 D7 -2.21231 0.00001 0.00000 0.00010 0.00010 -2.21221 D8 2.09594 0.00003 0.00000 0.00030 0.00030 2.09623 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.35868 0.00000 0.00000 0.00023 0.00023 2.35891 D11 0.25940 0.00000 0.00000 0.00035 0.00035 0.25975 D12 -1.81337 0.00000 0.00000 0.00025 0.00025 -1.81311 D13 3.11078 0.00001 0.00000 0.00019 0.00019 3.11097 D14 0.95245 0.00000 0.00000 0.00008 0.00008 0.95253 D15 -1.16238 0.00000 0.00000 0.00012 0.00012 -1.16226 D16 -0.93850 0.00001 0.00000 0.00009 0.00009 -0.93841 D17 -3.09683 0.00000 0.00000 -0.00001 -0.00001 -3.09684 D18 1.07152 0.00000 0.00000 0.00003 0.00003 1.07155 D19 1.08457 0.00001 0.00000 0.00019 0.00019 1.08476 D20 -1.07376 0.00000 0.00000 0.00008 0.00008 -1.07368 D21 3.09459 0.00000 0.00000 0.00012 0.00012 3.09471 D22 -0.25941 0.00000 0.00000 -0.00034 -0.00034 -0.25975 D23 -2.35869 0.00000 0.00000 -0.00023 -0.00023 -2.35891 D24 1.81336 0.00000 0.00000 -0.00024 -0.00024 1.81312 D25 0.93850 -0.00001 0.00000 -0.00009 -0.00009 0.93841 D26 3.09683 0.00000 0.00000 0.00001 0.00001 3.09684 D27 -1.07152 0.00000 0.00000 -0.00002 -0.00002 -1.07155 D28 -3.11079 -0.00001 0.00000 -0.00018 -0.00018 -3.11097 D29 -0.95245 0.00000 0.00000 -0.00008 -0.00008 -0.95253 D30 1.16238 0.00000 0.00000 -0.00012 -0.00012 1.16226 D31 -1.08457 -0.00001 0.00000 -0.00018 -0.00018 -1.08476 D32 1.07376 0.00000 0.00000 -0.00008 -0.00008 1.07368 D33 -3.09459 0.00000 0.00000 -0.00012 -0.00012 -3.09471 D34 0.42590 -0.00001 0.00000 0.00052 0.00052 0.42642 D35 2.42481 0.00000 0.00000 0.00062 0.00062 2.42543 D36 -1.64388 0.00000 0.00000 0.00043 0.00043 -1.64345 D37 -0.42590 0.00001 0.00000 -0.00052 -0.00052 -0.42642 D38 -2.42481 0.00000 0.00000 -0.00062 -0.00062 -2.42543 D39 1.64388 0.00000 0.00000 -0.00043 -0.00043 1.64345 D40 -0.98949 0.00000 0.00000 0.00009 0.00009 -0.98939 D41 -3.12909 0.00000 0.00000 0.00002 0.00002 -3.12907 D42 1.00627 0.00001 0.00000 0.00010 0.00010 1.00636 D43 2.15194 0.00000 0.00000 0.00015 0.00015 2.15208 D44 0.01233 0.00000 0.00000 0.00007 0.00007 0.01240 D45 -2.13550 0.00001 0.00000 0.00015 0.00015 -2.13535 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14141 0.00000 0.00000 0.00006 0.00006 3.14146 D48 -3.14141 0.00000 0.00000 -0.00006 -0.00006 -3.14146 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 1.07408 0.00001 0.00000 0.00004 0.00004 1.07412 D51 -3.09553 0.00001 0.00000 0.00006 0.00006 -3.09548 D52 -1.06437 0.00001 0.00000 0.00007 0.00007 -1.06430 D53 -0.95548 -0.00001 0.00000 -0.00009 -0.00009 -0.95556 D54 1.15809 -0.00001 0.00000 -0.00007 -0.00007 1.15803 D55 -3.09393 -0.00001 0.00000 -0.00005 -0.00005 -3.09398 D56 -3.10878 0.00000 0.00000 -0.00002 -0.00002 -3.10880 D57 -0.99521 0.00000 0.00000 0.00000 0.00000 -0.99521 D58 1.03595 0.00000 0.00000 0.00002 0.00002 1.03596 D59 0.98949 0.00000 0.00000 -0.00010 -0.00010 0.98939 D60 -2.15193 0.00000 0.00000 -0.00015 -0.00015 -2.15208 D61 3.12909 0.00000 0.00000 -0.00002 -0.00002 3.12907 D62 -0.01233 0.00000 0.00000 -0.00007 -0.00007 -0.01240 D63 -1.00627 -0.00001 0.00000 -0.00010 -0.00010 -1.00636 D64 2.13550 0.00000 0.00000 -0.00015 -0.00015 2.13535 D65 3.09553 -0.00001 0.00000 -0.00006 -0.00006 3.09548 D66 1.06437 -0.00001 0.00000 -0.00007 -0.00007 1.06430 D67 -1.07408 -0.00001 0.00000 -0.00004 -0.00004 -1.07412 D68 -1.15809 0.00001 0.00000 0.00007 0.00007 -1.15803 D69 3.09393 0.00001 0.00000 0.00005 0.00005 3.09398 D70 0.95548 0.00001 0.00000 0.00009 0.00009 0.95556 D71 0.99521 0.00000 0.00000 0.00000 0.00000 0.99521 D72 -1.03595 0.00000 0.00000 -0.00001 -0.00001 -1.03596 D73 3.10878 0.00000 0.00000 0.00002 0.00002 3.10880 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10271 0.00000 0.00000 -0.00003 -0.00003 -2.10274 D76 2.13353 0.00000 0.00000 -0.00003 -0.00003 2.13351 D77 2.10272 0.00000 0.00000 0.00003 0.00003 2.10274 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 -2.04694 0.00000 0.00000 0.00000 0.00000 -2.04694 D80 -2.13353 0.00000 0.00000 0.00003 0.00003 -2.13351 D81 2.04694 0.00000 0.00000 0.00000 0.00000 2.04694 D82 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000816 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-1.050278D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1061 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5587 -DE/DX = 0.0 ! ! R3 R(1,6) 1.444 -DE/DX = 0.0001 ! ! R4 R(1,12) 1.5533 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1061 -DE/DX = 0.0 ! ! R6 R(3,5) 1.444 -DE/DX = 0.0001 ! ! R7 R(3,11) 1.5533 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4399 -DE/DX = 0.0001 ! ! R9 R(6,7) 1.4399 -DE/DX = 0.0001 ! ! R10 R(7,8) 1.0983 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0991 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5143 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3414 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0782 -DE/DX = 0.0 ! ! R15 R(11,15) 1.1071 -DE/DX = 0.0 ! ! R16 R(11,21) 1.5545 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5143 -DE/DX = 0.0 ! ! R18 R(12,16) 1.1071 -DE/DX = 0.0 ! ! R19 R(12,18) 1.5545 -DE/DX = 0.0 ! ! R20 R(13,17) 1.0782 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1044 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1027 -DE/DX = 0.0 ! ! R23 R(18,21) 1.5465 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1044 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1027 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2568 -DE/DX = 0.0 ! ! A2 A(2,1,6) 103.9053 -DE/DX = 0.0 ! ! A3 A(2,1,12) 112.0477 -DE/DX = 0.0 ! ! A4 A(3,1,6) 104.9591 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.6781 -DE/DX = 0.0 ! ! A6 A(6,1,12) 111.6621 -DE/DX = 0.0 ! ! A7 A(1,3,4) 114.2569 -DE/DX = 0.0 ! ! A8 A(1,3,5) 104.9591 -DE/DX = 0.0 ! ! A9 A(1,3,11) 109.6781 -DE/DX = 0.0 ! ! A10 A(4,3,5) 103.9052 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.0476 -DE/DX = 0.0 ! ! A12 A(5,3,11) 111.6622 -DE/DX = 0.0 ! ! A13 A(3,5,7) 108.8685 -DE/DX = 0.0 ! ! A14 A(1,6,7) 108.8685 -DE/DX = 0.0 ! ! A15 A(5,7,6) 106.2851 -DE/DX = -0.0001 ! ! A16 A(5,7,8) 107.2874 -DE/DX = 0.0 ! ! A17 A(5,7,9) 109.7349 -DE/DX = 0.0 ! ! A18 A(6,7,8) 107.2874 -DE/DX = 0.0 ! ! A19 A(6,7,9) 109.7348 -DE/DX = 0.0 ! ! A20 A(8,7,9) 116.0432 -DE/DX = 0.0 ! ! A21 A(11,10,13) 114.6539 -DE/DX = 0.0 ! ! A22 A(11,10,14) 119.0067 -DE/DX = 0.0 ! ! A23 A(13,10,14) 126.3394 -DE/DX = 0.0 ! ! A24 A(3,11,10) 108.9312 -DE/DX = 0.0 ! ! A25 A(3,11,15) 110.4248 -DE/DX = 0.0 ! ! A26 A(3,11,21) 106.0215 -DE/DX = 0.0 ! ! A27 A(10,11,15) 112.2189 -DE/DX = 0.0 ! ! A28 A(10,11,21) 107.2815 -DE/DX = 0.0 ! ! A29 A(15,11,21) 111.7092 -DE/DX = 0.0 ! ! A30 A(1,12,13) 108.9312 -DE/DX = 0.0 ! ! A31 A(1,12,16) 110.4248 -DE/DX = 0.0 ! ! A32 A(1,12,18) 106.0216 -DE/DX = 0.0 ! ! A33 A(13,12,16) 112.2189 -DE/DX = 0.0 ! ! A34 A(13,12,18) 107.2816 -DE/DX = 0.0 ! ! A35 A(16,12,18) 111.7092 -DE/DX = 0.0 ! ! A36 A(10,13,12) 114.6539 -DE/DX = 0.0 ! ! A37 A(10,13,17) 126.3394 -DE/DX = 0.0 ! ! A38 A(12,13,17) 119.0067 -DE/DX = 0.0 ! ! A39 A(12,18,19) 109.2361 -DE/DX = 0.0 ! ! A40 A(12,18,20) 110.354 -DE/DX = 0.0 ! ! A41 A(12,18,21) 109.9 -DE/DX = 0.0 ! ! A42 A(19,18,20) 106.1818 -DE/DX = 0.0 ! ! A43 A(19,18,21) 110.2681 -DE/DX = 0.0 ! ! A44 A(20,18,21) 110.8302 -DE/DX = 0.0 ! ! A45 A(11,21,18) 109.9 -DE/DX = 0.0 ! ! A46 A(11,21,22) 109.2361 -DE/DX = 0.0 ! ! A47 A(11,21,23) 110.354 -DE/DX = 0.0 ! ! A48 A(18,21,22) 110.2681 -DE/DX = 0.0 ! ! A49 A(18,21,23) 110.8302 -DE/DX = 0.0 ! ! A50 A(22,21,23) 106.1817 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0002 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -113.1555 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 126.7564 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 113.1559 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 0.0003 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -120.0879 -DE/DX = 0.0 ! ! D7 D(12,1,3,4) -126.7561 -DE/DX = 0.0 ! ! D8 D(12,1,3,5) 120.0882 -DE/DX = 0.0 ! ! D9 D(12,1,3,11) 0.0001 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 135.1425 -DE/DX = 0.0 ! ! D11 D(3,1,6,7) 14.8626 -DE/DX = 0.0 ! ! D12 D(12,1,6,7) -103.8983 -DE/DX = 0.0 ! ! D13 D(2,1,12,13) 178.2348 -DE/DX = 0.0 ! ! D14 D(2,1,12,16) 54.5714 -DE/DX = 0.0 ! ! D15 D(2,1,12,18) -66.5996 -DE/DX = 0.0 ! ! D16 D(3,1,12,13) -53.7721 -DE/DX = 0.0 ! ! D17 D(3,1,12,16) -177.4355 -DE/DX = 0.0 ! ! D18 D(3,1,12,18) 61.3935 -DE/DX = 0.0 ! ! D19 D(6,1,12,13) 62.1413 -DE/DX = 0.0 ! ! D20 D(6,1,12,16) -61.5221 -DE/DX = 0.0 ! ! D21 D(6,1,12,18) 177.3069 -DE/DX = 0.0 ! ! D22 D(1,3,5,7) -14.863 -DE/DX = 0.0 ! ! D23 D(4,3,5,7) -135.1429 -DE/DX = 0.0 ! ! D24 D(11,3,5,7) 103.8979 -DE/DX = 0.0 ! ! D25 D(1,3,11,10) 53.7719 -DE/DX = 0.0 ! ! D26 D(1,3,11,15) 177.4353 -DE/DX = 0.0 ! ! D27 D(1,3,11,21) -61.3936 -DE/DX = 0.0 ! ! D28 D(4,3,11,10) -178.235 -DE/DX = 0.0 ! ! D29 D(4,3,11,15) -54.5716 -DE/DX = 0.0 ! ! D30 D(4,3,11,21) 66.5995 -DE/DX = 0.0 ! ! D31 D(5,3,11,10) -62.1416 -DE/DX = 0.0 ! ! D32 D(5,3,11,15) 61.5219 -DE/DX = 0.0 ! ! D33 D(5,3,11,21) -177.3071 -DE/DX = 0.0 ! ! D34 D(3,5,7,6) 24.4024 -DE/DX = 0.0 ! ! D35 D(3,5,7,8) 138.9313 -DE/DX = 0.0 ! ! D36 D(3,5,7,9) -94.1872 -DE/DX = 0.0 ! ! D37 D(1,6,7,5) -24.4022 -DE/DX = 0.0 ! ! D38 D(1,6,7,8) -138.9311 -DE/DX = 0.0 ! ! D39 D(1,6,7,9) 94.1874 -DE/DX = 0.0 ! ! D40 D(13,10,11,3) -56.6934 -DE/DX = 0.0 ! ! D41 D(13,10,11,15) -179.2836 -DE/DX = 0.0 ! ! D42 D(13,10,11,21) 57.6549 -DE/DX = 0.0 ! ! D43 D(14,10,11,3) 123.2968 -DE/DX = 0.0 ! ! D44 D(14,10,11,15) 0.7066 -DE/DX = 0.0 ! ! D45 D(14,10,11,21) -122.3549 -DE/DX = 0.0 ! ! D46 D(11,10,13,12) -0.0001 -DE/DX = 0.0 ! ! D47 D(11,10,13,17) 179.9894 -DE/DX = 0.0 ! ! D48 D(14,10,13,12) -179.9894 -DE/DX = 0.0 ! ! D49 D(14,10,13,17) 0.0 -DE/DX = 0.0 ! ! D50 D(3,11,21,18) 61.5404 -DE/DX = 0.0 ! ! D51 D(3,11,21,22) -177.3611 -DE/DX = 0.0 ! ! D52 D(3,11,21,23) -60.9842 -DE/DX = 0.0 ! ! D53 D(10,11,21,18) -54.7448 -DE/DX = 0.0 ! ! D54 D(10,11,21,22) 66.3538 -DE/DX = 0.0 ! ! D55 D(10,11,21,23) -177.2693 -DE/DX = 0.0 ! ! D56 D(15,11,21,18) -178.1201 -DE/DX = 0.0 ! ! D57 D(15,11,21,22) -57.0216 -DE/DX = 0.0 ! ! D58 D(15,11,21,23) 59.3553 -DE/DX = 0.0 ! ! D59 D(1,12,13,10) 56.6935 -DE/DX = 0.0 ! ! D60 D(1,12,13,17) -123.2968 -DE/DX = 0.0 ! ! D61 D(16,12,13,10) 179.2837 -DE/DX = 0.0 ! ! D62 D(16,12,13,17) -0.7066 -DE/DX = 0.0 ! ! D63 D(18,12,13,10) -57.6548 -DE/DX = 0.0 ! ! D64 D(18,12,13,17) 122.3549 -DE/DX = 0.0 ! ! D65 D(1,12,18,19) 177.361 -DE/DX = 0.0 ! ! D66 D(1,12,18,20) 60.9841 -DE/DX = 0.0 ! ! D67 D(1,12,18,21) -61.5404 -DE/DX = 0.0 ! ! D68 D(13,12,18,19) -66.3539 -DE/DX = 0.0 ! ! D69 D(13,12,18,20) 177.2692 -DE/DX = 0.0 ! ! D70 D(13,12,18,21) 54.7447 -DE/DX = 0.0 ! ! D71 D(16,12,18,19) 57.0215 -DE/DX = 0.0 ! ! D72 D(16,12,18,20) -59.3554 -DE/DX = 0.0 ! ! D73 D(16,12,18,21) 178.1201 -DE/DX = 0.0 ! ! D74 D(12,18,21,11) 0.0 -DE/DX = 0.0 ! ! D75 D(12,18,21,22) -120.4766 -DE/DX = 0.0 ! ! D76 D(12,18,21,23) 122.2425 -DE/DX = 0.0 ! ! D77 D(19,18,21,11) 120.4767 -DE/DX = 0.0 ! ! D78 D(19,18,21,22) 0.0001 -DE/DX = 0.0 ! ! D79 D(19,18,21,23) -117.2808 -DE/DX = 0.0 ! ! D80 D(20,18,21,11) -122.2424 -DE/DX = 0.0 ! ! D81 D(20,18,21,22) 117.281 -DE/DX = 0.0 ! ! 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IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 03 20:57:40 2017.