Entering Link 1 = C:\G09W\l1.exe PID= 240. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=700MW %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\Mod 3\DielsAlder\Transition\Maleic_Anhydr ide_TS_ALF_freq.chk --------------------------- # freq hf/3-21g opt=noeigen --------------------------- 1/11=1,18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,18=20,19=15/3(-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.37782 0.78011 -0.52305 C -1.25392 1.36018 0.31586 C -1.25394 -1.36022 0.31575 C -2.37776 -0.78008 -0.52323 H -3.30794 1.12921 -0.08696 H -2.34091 1.1692 -1.53165 H -3.30793 -1.12936 -0.08738 H -2.34064 -1.16898 -1.53189 C -0.81734 0.69803 1.43386 H -0.27301 1.22596 2.19187 C -0.81737 -0.69817 1.43381 H -0.27307 -1.2262 2.19177 H -1.09326 -2.41932 0.23831 H -1.09318 2.41928 0.23849 C 1.45585 -1.14689 -0.22172 C 0.34535 -0.68512 -1.08559 C 0.34531 0.68506 -1.08563 C 1.45579 1.14695 -0.22176 O 2.00266 0.00006 0.35191 H -0.05875 -1.32527 -1.83481 H -0.05889 1.32513 -1.83483 O 1.8689 -2.23991 0.01266 O 1.86876 2.24001 0.01259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 estimate D2E/DX2 ! ! R2 R(1,4) 1.5602 estimate D2E/DX2 ! ! R3 R(1,5) 1.085 estimate D2E/DX2 ! ! R4 R(1,6) 1.0817 estimate D2E/DX2 ! ! R5 R(1,17) 2.7823 estimate D2E/DX2 ! ! R6 R(1,21) 2.7194 estimate D2E/DX2 ! ! R7 R(2,9) 1.3708 estimate D2E/DX2 ! ! R8 R(2,14) 1.074 estimate D2E/DX2 ! ! R9 R(2,17) 2.231 estimate D2E/DX2 ! ! R10 R(2,18) 2.7708 estimate D2E/DX2 ! ! R11 R(2,21) 2.4606 estimate D2E/DX2 ! ! R12 R(3,4) 1.5177 estimate D2E/DX2 ! ! R13 R(3,11) 1.3708 estimate D2E/DX2 ! ! R14 R(3,13) 1.074 estimate D2E/DX2 ! ! R15 R(3,15) 2.7708 estimate D2E/DX2 ! ! R16 R(3,16) 2.231 estimate D2E/DX2 ! ! R17 R(3,20) 2.4606 estimate D2E/DX2 ! ! R18 R(4,7) 1.085 estimate D2E/DX2 ! ! R19 R(4,8) 1.0817 estimate D2E/DX2 ! ! R20 R(4,16) 2.7822 estimate D2E/DX2 ! ! R21 R(4,20) 2.7194 estimate D2E/DX2 ! ! R22 R(6,17) 2.7657 estimate D2E/DX2 ! ! R23 R(8,16) 2.7655 estimate D2E/DX2 ! ! R24 R(9,10) 1.0722 estimate D2E/DX2 ! ! R25 R(9,11) 1.3962 estimate D2E/DX2 ! ! R26 R(9,17) 2.7748 estimate D2E/DX2 ! ! R27 R(9,18) 2.8478 estimate D2E/DX2 ! ! R28 R(11,12) 1.0722 estimate D2E/DX2 ! ! R29 R(11,15) 2.8478 estimate D2E/DX2 ! ! R30 R(11,16) 2.7748 estimate D2E/DX2 ! ! R31 R(13,15) 2.8859 estimate D2E/DX2 ! ! R32 R(13,16) 2.6134 estimate D2E/DX2 ! ! R33 R(14,17) 2.6134 estimate D2E/DX2 ! ! R34 R(14,18) 2.8858 estimate D2E/DX2 ! ! R35 R(15,16) 1.4808 estimate D2E/DX2 ! ! R36 R(15,19) 1.3941 estimate D2E/DX2 ! ! R37 R(15,22) 1.1917 estimate D2E/DX2 ! ! R38 R(16,17) 1.3702 estimate D2E/DX2 ! ! R39 R(16,20) 1.0651 estimate D2E/DX2 ! ! R40 R(17,18) 1.4808 estimate D2E/DX2 ! ! R41 R(17,21) 1.0651 estimate D2E/DX2 ! ! R42 R(18,19) 1.3941 estimate D2E/DX2 ! ! R43 R(18,23) 1.1917 estimate D2E/DX2 ! ! A1 A(2,1,4) 112.4725 estimate D2E/DX2 ! ! A2 A(2,1,5) 106.8394 estimate D2E/DX2 ! ! A3 A(2,1,6) 110.6506 estimate D2E/DX2 ! ! A4 A(4,1,5) 108.774 estimate D2E/DX2 ! ! A5 A(4,1,6) 111.0756 estimate D2E/DX2 ! ! A6 A(4,1,17) 88.0387 estimate D2E/DX2 ! ! A7 A(4,1,21) 101.5563 estimate D2E/DX2 ! ! A8 A(5,1,6) 106.7553 estimate D2E/DX2 ! ! A9 A(5,1,17) 158.6417 estimate D2E/DX2 ! ! A10 A(5,1,21) 149.3638 estimate D2E/DX2 ! ! A11 A(6,1,21) 56.5664 estimate D2E/DX2 ! ! A12 A(1,2,9) 120.1366 estimate D2E/DX2 ! ! A13 A(1,2,14) 116.6095 estimate D2E/DX2 ! ! A14 A(1,2,18) 125.9833 estimate D2E/DX2 ! ! A15 A(9,2,14) 119.1719 estimate D2E/DX2 ! ! A16 A(9,2,21) 123.4566 estimate D2E/DX2 ! ! A17 A(14,2,21) 83.0154 estimate D2E/DX2 ! ! A18 A(18,2,21) 49.7859 estimate D2E/DX2 ! ! A19 A(4,3,11) 120.1392 estimate D2E/DX2 ! ! A20 A(4,3,13) 116.6065 estimate D2E/DX2 ! ! A21 A(4,3,15) 125.9804 estimate D2E/DX2 ! ! A22 A(11,3,13) 119.1725 estimate D2E/DX2 ! ! A23 A(11,3,20) 123.4575 estimate D2E/DX2 ! ! A24 A(13,3,20) 83.0112 estimate D2E/DX2 ! ! A25 A(15,3,20) 49.7847 estimate D2E/DX2 ! ! A26 A(1,4,3) 112.471 estimate D2E/DX2 ! ! A27 A(1,4,7) 108.7746 estimate D2E/DX2 ! ! A28 A(1,4,8) 111.0784 estimate D2E/DX2 ! ! A29 A(1,4,16) 88.0475 estimate D2E/DX2 ! ! A30 A(1,4,20) 101.5701 estimate D2E/DX2 ! ! A31 A(3,4,7) 106.8401 estimate D2E/DX2 ! ! A32 A(3,4,8) 110.6489 estimate D2E/DX2 ! ! A33 A(7,4,8) 106.7544 estimate D2E/DX2 ! ! A34 A(7,4,16) 158.6378 estimate D2E/DX2 ! ! A35 A(7,4,20) 149.3491 estimate D2E/DX2 ! ! A36 A(8,4,20) 56.5584 estimate D2E/DX2 ! ! A37 A(2,9,10) 120.0304 estimate D2E/DX2 ! ! A38 A(2,9,11) 118.8828 estimate D2E/DX2 ! ! A39 A(10,9,11) 119.5 estimate D2E/DX2 ! ! A40 A(10,9,17) 115.5629 estimate D2E/DX2 ! ! A41 A(10,9,18) 85.8802 estimate D2E/DX2 ! ! A42 A(11,9,17) 89.7309 estimate D2E/DX2 ! ! A43 A(11,9,18) 99.0699 estimate D2E/DX2 ! ! A44 A(3,11,9) 118.8828 estimate D2E/DX2 ! ! A45 A(3,11,12) 120.0286 estimate D2E/DX2 ! ! A46 A(9,11,12) 119.5015 estimate D2E/DX2 ! ! A47 A(9,11,15) 99.0661 estimate D2E/DX2 ! ! A48 A(9,11,16) 89.7319 estimate D2E/DX2 ! ! A49 A(12,11,15) 85.8789 estimate D2E/DX2 ! ! A50 A(12,11,16) 115.5601 estimate D2E/DX2 ! ! A51 A(3,15,19) 111.5378 estimate D2E/DX2 ! ! A52 A(3,15,22) 103.3087 estimate D2E/DX2 ! ! A53 A(11,15,13) 43.2576 estimate D2E/DX2 ! ! A54 A(11,15,19) 86.8044 estimate D2E/DX2 ! ! A55 A(11,15,22) 107.8696 estimate D2E/DX2 ! ! A56 A(13,15,19) 130.0605 estimate D2E/DX2 ! ! A57 A(13,15,22) 82.5539 estimate D2E/DX2 ! ! A58 A(16,15,19) 106.119 estimate D2E/DX2 ! ! A59 A(16,15,22) 131.3513 estimate D2E/DX2 ! ! A60 A(19,15,22) 122.5269 estimate D2E/DX2 ! ! A61 A(3,16,8) 49.6219 estimate D2E/DX2 ! ! A62 A(3,16,17) 107.6137 estimate D2E/DX2 ! ! A63 A(4,16,11) 53.5717 estimate D2E/DX2 ! ! A64 A(4,16,13) 48.4072 estimate D2E/DX2 ! ! A65 A(4,16,15) 127.2616 estimate D2E/DX2 ! ! A66 A(4,16,17) 91.9546 estimate D2E/DX2 ! ! A67 A(8,16,11) 74.8541 estimate D2E/DX2 ! ! A68 A(8,16,13) 55.319 estimate D2E/DX2 ! ! A69 A(8,16,15) 140.1725 estimate D2E/DX2 ! ! A70 A(8,16,17) 100.0747 estimate D2E/DX2 ! ! A71 A(8,16,20) 54.0425 estimate D2E/DX2 ! ! A72 A(11,16,13) 46.0726 estimate D2E/DX2 ! ! A73 A(11,16,17) 90.2701 estimate D2E/DX2 ! ! A74 A(11,16,20) 118.4817 estimate D2E/DX2 ! ! A75 A(13,16,17) 131.5736 estimate D2E/DX2 ! ! A76 A(13,16,20) 75.4432 estimate D2E/DX2 ! ! A77 A(15,16,17) 108.1726 estimate D2E/DX2 ! ! A78 A(15,16,20) 120.4961 estimate D2E/DX2 ! ! A79 A(17,16,20) 126.9413 estimate D2E/DX2 ! ! A80 A(1,17,9) 53.5696 estimate D2E/DX2 ! ! A81 A(1,17,14) 48.4067 estimate D2E/DX2 ! ! A82 A(1,17,16) 91.9592 estimate D2E/DX2 ! ! A83 A(1,17,18) 127.2551 estimate D2E/DX2 ! ! A84 A(2,17,6) 49.6181 estimate D2E/DX2 ! ! A85 A(2,17,16) 107.6144 estimate D2E/DX2 ! ! A86 A(6,17,9) 74.8501 estimate D2E/DX2 ! ! A87 A(6,17,14) 55.3157 estimate D2E/DX2 ! ! A88 A(6,17,16) 100.0835 estimate D2E/DX2 ! ! A89 A(6,17,18) 140.1608 estimate D2E/DX2 ! ! A90 A(6,17,21) 54.0384 estimate D2E/DX2 ! ! A91 A(9,17,14) 46.0718 estimate D2E/DX2 ! ! A92 A(9,17,16) 90.2671 estimate D2E/DX2 ! ! A93 A(9,17,21) 118.4816 estimate D2E/DX2 ! ! A94 A(14,17,16) 131.5737 estimate D2E/DX2 ! ! A95 A(14,17,21) 75.4468 estimate D2E/DX2 ! ! A96 A(16,17,18) 108.1728 estimate D2E/DX2 ! ! A97 A(16,17,21) 126.9411 estimate D2E/DX2 ! ! A98 A(18,17,21) 120.4982 estimate D2E/DX2 ! ! A99 A(2,18,19) 111.5368 estimate D2E/DX2 ! ! A100 A(2,18,23) 103.3062 estimate D2E/DX2 ! ! A101 A(9,18,14) 43.2588 estimate D2E/DX2 ! ! A102 A(9,18,19) 86.8012 estimate D2E/DX2 ! ! A103 A(9,18,23) 107.8707 estimate D2E/DX2 ! ! A104 A(14,18,19) 130.0585 estimate D2E/DX2 ! ! A105 A(14,18,23) 82.5497 estimate D2E/DX2 ! ! A106 A(17,18,19) 106.1181 estimate D2E/DX2 ! ! A107 A(17,18,23) 131.3515 estimate D2E/DX2 ! ! A108 A(19,18,23) 122.5276 estimate D2E/DX2 ! ! A109 A(15,19,18) 110.7107 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -32.3824 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 170.5132 estimate D2E/DX2 ! ! D3 D(4,1,2,18) 66.2124 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 86.8982 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -70.2062 estimate D2E/DX2 ! ! D6 D(5,1,2,18) -174.5071 estimate D2E/DX2 ! ! D7 D(6,1,2,9) -157.256 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 45.6396 estimate D2E/DX2 ! ! D9 D(6,1,2,18) -58.6612 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0094 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 118.1558 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -124.6296 estimate D2E/DX2 ! ! D13 D(2,1,4,16) -48.4048 estimate D2E/DX2 ! ! D14 D(2,1,4,20) -66.2269 estimate D2E/DX2 ! ! D15 D(5,1,4,3) -118.1367 estimate D2E/DX2 ! ! D16 D(5,1,4,7) 0.0097 estimate D2E/DX2 ! ! D17 D(5,1,4,8) 117.2243 estimate D2E/DX2 ! ! D18 D(5,1,4,16) -166.5509 estimate D2E/DX2 ! ! D19 D(5,1,4,20) 175.627 estimate D2E/DX2 ! ! D20 D(6,1,4,3) 124.6496 estimate D2E/DX2 ! ! D21 D(6,1,4,7) -117.204 estimate D2E/DX2 ! ! D22 D(6,1,4,8) 0.0106 estimate D2E/DX2 ! ! D23 D(6,1,4,16) 76.2353 estimate D2E/DX2 ! ! D24 D(6,1,4,20) 58.4133 estimate D2E/DX2 ! ! D25 D(17,1,4,3) 48.418 estimate D2E/DX2 ! ! D26 D(17,1,4,7) 166.5644 estimate D2E/DX2 ! ! D27 D(17,1,4,8) -76.221 estimate D2E/DX2 ! ! D28 D(17,1,4,16) 0.0038 estimate D2E/DX2 ! ! D29 D(17,1,4,20) -17.8182 estimate D2E/DX2 ! ! D30 D(21,1,4,3) 66.2428 estimate D2E/DX2 ! ! D31 D(21,1,4,7) -175.6108 estimate D2E/DX2 ! ! D32 D(21,1,4,8) -58.3962 estimate D2E/DX2 ! ! D33 D(21,1,4,16) 17.8286 estimate D2E/DX2 ! ! D34 D(21,1,4,20) 0.0065 estimate D2E/DX2 ! ! D35 D(4,1,17,9) -88.8933 estimate D2E/DX2 ! ! D36 D(4,1,17,14) -149.0387 estimate D2E/DX2 ! ! D37 D(4,1,17,16) -0.0077 estimate D2E/DX2 ! ! D38 D(4,1,17,18) -114.7215 estimate D2E/DX2 ! ! D39 D(5,1,17,9) 53.9165 estimate D2E/DX2 ! ! D40 D(5,1,17,14) -6.2289 estimate D2E/DX2 ! ! D41 D(5,1,17,16) 142.802 estimate D2E/DX2 ! ! D42 D(5,1,17,18) 28.0883 estimate D2E/DX2 ! ! D43 D(1,2,9,10) -160.019 estimate D2E/DX2 ! ! D44 D(1,2,9,11) 34.4098 estimate D2E/DX2 ! ! D45 D(14,2,9,10) -3.4956 estimate D2E/DX2 ! ! D46 D(14,2,9,11) -169.0667 estimate D2E/DX2 ! ! D47 D(21,2,9,10) 98.1557 estimate D2E/DX2 ! ! D48 D(21,2,9,11) -67.4154 estimate D2E/DX2 ! ! D49 D(1,2,18,19) -89.0731 estimate D2E/DX2 ! ! D50 D(1,2,18,23) 137.5062 estimate D2E/DX2 ! ! D51 D(21,2,18,19) -123.7318 estimate D2E/DX2 ! ! D52 D(21,2,18,23) 102.8475 estimate D2E/DX2 ! ! D53 D(17,2,21,1) 115.4094 estimate D2E/DX2 ! ! D54 D(11,3,4,1) 32.3686 estimate D2E/DX2 ! ! D55 D(11,3,4,7) -86.9122 estimate D2E/DX2 ! ! D56 D(11,3,4,8) 157.2436 estimate D2E/DX2 ! ! D57 D(13,3,4,1) -170.5263 estimate D2E/DX2 ! ! D58 D(13,3,4,7) 70.1929 estimate D2E/DX2 ! ! D59 D(13,3,4,8) -45.6513 estimate D2E/DX2 ! ! D60 D(15,3,4,1) -66.2231 estimate D2E/DX2 ! ! D61 D(15,3,4,7) 174.4961 estimate D2E/DX2 ! ! D62 D(15,3,4,8) 58.6518 estimate D2E/DX2 ! ! D63 D(4,3,11,9) -34.4086 estimate D2E/DX2 ! ! D64 D(4,3,11,12) 160.0222 estimate D2E/DX2 ! ! D65 D(13,3,11,9) 169.068 estimate D2E/DX2 ! ! D66 D(13,3,11,12) 3.4988 estimate D2E/DX2 ! ! D67 D(20,3,11,9) 67.4215 estimate D2E/DX2 ! ! D68 D(20,3,11,12) -98.1477 estimate D2E/DX2 ! ! D69 D(4,3,15,19) 89.0656 estimate D2E/DX2 ! ! D70 D(4,3,15,22) -137.512 estimate D2E/DX2 ! ! D71 D(20,3,15,19) 123.7331 estimate D2E/DX2 ! ! D72 D(20,3,15,22) -102.8446 estimate D2E/DX2 ! ! D73 D(1,4,16,11) 88.885 estimate D2E/DX2 ! ! D74 D(1,4,16,13) 149.0301 estimate D2E/DX2 ! ! D75 D(1,4,16,15) 114.7044 estimate D2E/DX2 ! ! D76 D(1,4,16,17) -0.0077 estimate D2E/DX2 ! ! D77 D(7,4,16,11) -53.9511 estimate D2E/DX2 ! ! D78 D(7,4,16,13) 6.194 estimate D2E/DX2 ! ! D79 D(7,4,16,15) -28.1317 estimate D2E/DX2 ! ! D80 D(7,4,16,17) -142.8438 estimate D2E/DX2 ! ! D81 D(16,4,20,3) 55.7576 estimate D2E/DX2 ! ! D82 D(2,9,11,3) 0.0023 estimate D2E/DX2 ! ! D83 D(2,9,11,12) 165.6488 estimate D2E/DX2 ! ! D84 D(2,9,11,15) 75.2667 estimate D2E/DX2 ! ! D85 D(2,9,11,16) 46.1049 estimate D2E/DX2 ! ! D86 D(10,9,11,3) -165.6467 estimate D2E/DX2 ! ! D87 D(10,9,11,12) -0.0002 estimate D2E/DX2 ! ! D88 D(10,9,11,15) -90.3823 estimate D2E/DX2 ! ! D89 D(10,9,11,16) -119.5441 estimate D2E/DX2 ! ! D90 D(17,9,11,3) -46.1005 estimate D2E/DX2 ! ! D91 D(17,9,11,12) 119.546 estimate D2E/DX2 ! ! D92 D(17,9,11,15) 29.1638 estimate D2E/DX2 ! ! D93 D(17,9,11,16) 0.002 estimate D2E/DX2 ! ! D94 D(18,9,11,3) -75.2612 estimate D2E/DX2 ! ! D95 D(18,9,11,12) 90.3853 estimate D2E/DX2 ! ! D96 D(18,9,11,15) 0.0032 estimate D2E/DX2 ! ! D97 D(18,9,11,16) -29.1586 estimate D2E/DX2 ! ! D98 D(10,9,17,1) -144.836 estimate D2E/DX2 ! ! D99 D(10,9,17,6) -136.6969 estimate D2E/DX2 ! ! D100 D(10,9,17,14) -80.598 estimate D2E/DX2 ! ! D101 D(10,9,17,16) 122.926 estimate D2E/DX2 ! ! D102 D(10,9,17,21) -103.7373 estimate D2E/DX2 ! ! D103 D(11,9,17,1) 92.2338 estimate D2E/DX2 ! ! D104 D(11,9,17,6) 100.373 estimate D2E/DX2 ! ! D105 D(11,9,17,14) 156.4719 estimate D2E/DX2 ! ! D106 D(11,9,17,16) -0.0041 estimate D2E/DX2 ! ! D107 D(11,9,17,21) 133.3326 estimate D2E/DX2 ! ! D108 D(10,9,18,14) -95.5629 estimate D2E/DX2 ! ! D109 D(10,9,18,19) 84.8728 estimate D2E/DX2 ! ! D110 D(10,9,18,23) -38.3453 estimate D2E/DX2 ! ! D111 D(11,9,18,14) 145.1982 estimate D2E/DX2 ! ! D112 D(11,9,18,19) -34.3662 estimate D2E/DX2 ! ! D113 D(11,9,18,23) -157.5842 estimate D2E/DX2 ! ! D114 D(9,11,15,13) -145.1986 estimate D2E/DX2 ! ! D115 D(9,11,15,19) 34.3576 estimate D2E/DX2 ! ! D116 D(9,11,15,22) 157.5758 estimate D2E/DX2 ! ! D117 D(12,11,15,13) 95.5613 estimate D2E/DX2 ! ! D118 D(12,11,15,19) -84.8826 estimate D2E/DX2 ! ! D119 D(12,11,15,22) 38.3356 estimate D2E/DX2 ! ! D120 D(9,11,16,4) -92.2342 estimate D2E/DX2 ! ! D121 D(9,11,16,8) -100.3712 estimate D2E/DX2 ! ! D122 D(9,11,16,13) -156.4712 estimate D2E/DX2 ! ! D123 D(9,11,16,17) -0.0041 estimate D2E/DX2 ! ! D124 D(9,11,16,20) -133.3434 estimate D2E/DX2 ! ! D125 D(12,11,16,4) 144.8343 estimate D2E/DX2 ! ! D126 D(12,11,16,8) 136.6973 estimate D2E/DX2 ! ! D127 D(12,11,16,13) 80.5973 estimate D2E/DX2 ! ! D128 D(12,11,16,17) -122.9357 estimate D2E/DX2 ! ! D129 D(12,11,16,20) 103.7251 estimate D2E/DX2 ! ! D130 D(3,13,15,16) -54.3084 estimate D2E/DX2 ! ! D131 D(2,14,17,18) -113.0787 estimate D2E/DX2 ! ! D132 D(19,15,16,4) -102.1338 estimate D2E/DX2 ! ! D133 D(19,15,16,8) -127.914 estimate D2E/DX2 ! ! D134 D(19,15,16,17) 5.0129 estimate D2E/DX2 ! ! D135 D(19,15,16,20) 163.0502 estimate D2E/DX2 ! ! D136 D(22,15,16,4) 77.2521 estimate D2E/DX2 ! ! D137 D(22,15,16,8) 51.4719 estimate D2E/DX2 ! ! D138 D(22,15,16,17) -175.6012 estimate D2E/DX2 ! ! D139 D(22,15,16,20) -17.5639 estimate D2E/DX2 ! ! D140 D(3,15,19,18) -64.8108 estimate D2E/DX2 ! ! D141 D(11,15,19,18) -78.648 estimate D2E/DX2 ! ! D142 D(13,15,19,18) -78.2506 estimate D2E/DX2 ! ! D143 D(16,15,19,18) -8.3969 estimate D2E/DX2 ! ! D144 D(22,15,19,18) 172.1499 estimate D2E/DX2 ! ! D145 D(3,16,17,1) -29.5524 estimate D2E/DX2 ! ! D146 D(3,16,17,2) 0.0053 estimate D2E/DX2 ! ! D147 D(3,16,17,6) -50.6523 estimate D2E/DX2 ! ! D148 D(3,16,17,9) 24.0034 estimate D2E/DX2 ! ! D149 D(3,16,17,14) 1.4062 estimate D2E/DX2 ! ! D150 D(3,16,17,18) 100.8948 estimate D2E/DX2 ! ! D151 D(3,16,17,21) -102.8783 estimate D2E/DX2 ! ! D152 D(4,16,17,1) 0.0043 estimate D2E/DX2 ! ! D153 D(4,16,17,2) 29.562 estimate D2E/DX2 ! ! D154 D(4,16,17,6) -21.0956 estimate D2E/DX2 ! ! D155 D(4,16,17,9) 53.5601 estimate D2E/DX2 ! ! D156 D(4,16,17,14) 30.9629 estimate D2E/DX2 ! ! D157 D(4,16,17,18) 130.4515 estimate D2E/DX2 ! ! D158 D(4,16,17,21) -73.3216 estimate D2E/DX2 ! ! D159 D(8,16,17,1) 21.1069 estimate D2E/DX2 ! ! D160 D(8,16,17,2) 50.6646 estimate D2E/DX2 ! ! D161 D(8,16,17,6) 0.007 estimate D2E/DX2 ! ! D162 D(8,16,17,9) 74.6627 estimate D2E/DX2 ! ! D163 D(8,16,17,14) 52.0655 estimate D2E/DX2 ! ! D164 D(8,16,17,18) 151.5541 estimate D2E/DX2 ! ! D165 D(8,16,17,21) -52.219 estimate D2E/DX2 ! ! D166 D(11,16,17,1) -53.5537 estimate D2E/DX2 ! ! D167 D(11,16,17,2) -23.996 estimate D2E/DX2 ! ! D168 D(11,16,17,6) -74.6536 estimate D2E/DX2 ! ! D169 D(11,16,17,9) 0.0021 estimate D2E/DX2 ! ! D170 D(11,16,17,14) -22.5951 estimate D2E/DX2 ! ! D171 D(11,16,17,18) 76.8935 estimate D2E/DX2 ! ! D172 D(11,16,17,21) -126.8796 estimate D2E/DX2 ! ! D173 D(13,16,17,1) -30.9476 estimate D2E/DX2 ! ! D174 D(13,16,17,2) -1.3899 estimate D2E/DX2 ! ! D175 D(13,16,17,6) -52.0475 estimate D2E/DX2 ! ! D176 D(13,16,17,9) 22.6082 estimate D2E/DX2 ! ! D177 D(13,16,17,14) 0.011 estimate D2E/DX2 ! ! D178 D(13,16,17,18) 99.4996 estimate D2E/DX2 ! ! D179 D(13,16,17,21) -104.2735 estimate D2E/DX2 ! ! D180 D(15,16,17,1) -130.4479 estimate D2E/DX2 ! ! D181 D(15,16,17,2) -100.8902 estimate D2E/DX2 ! ! D182 D(15,16,17,6) -151.5478 estimate D2E/DX2 ! ! D183 D(15,16,17,9) -76.8921 estimate D2E/DX2 ! ! D184 D(15,16,17,14) -99.4893 estimate D2E/DX2 ! ! D185 D(15,16,17,18) -0.0007 estimate D2E/DX2 ! ! D186 D(15,16,17,21) 156.2262 estimate D2E/DX2 ! ! D187 D(20,16,17,1) 73.3311 estimate D2E/DX2 ! ! D188 D(20,16,17,2) 102.8887 estimate D2E/DX2 ! ! D189 D(20,16,17,6) 52.2312 estimate D2E/DX2 ! ! D190 D(20,16,17,9) 126.8869 estimate D2E/DX2 ! ! D191 D(20,16,17,14) 104.2896 estimate D2E/DX2 ! ! D192 D(20,16,17,18) -156.2217 estimate D2E/DX2 ! ! D193 D(20,16,17,21) 0.0051 estimate D2E/DX2 ! ! D194 D(1,17,18,19) 102.1377 estimate D2E/DX2 ! ! D195 D(1,17,18,23) -77.2483 estimate D2E/DX2 ! ! D196 D(6,17,18,19) 127.9165 estimate D2E/DX2 ! ! D197 D(6,17,18,23) -51.4694 estimate D2E/DX2 ! ! D198 D(16,17,18,19) -5.0118 estimate D2E/DX2 ! ! D199 D(16,17,18,23) 175.6023 estimate D2E/DX2 ! ! D200 D(21,17,18,19) -163.0538 estimate D2E/DX2 ! ! D201 D(21,17,18,23) 17.5603 estimate D2E/DX2 ! ! D202 D(2,18,19,15) 64.8143 estimate D2E/DX2 ! ! D203 D(9,18,19,15) 78.6481 estimate D2E/DX2 ! ! D204 D(14,18,19,15) 78.2581 estimate D2E/DX2 ! ! D205 D(17,18,19,15) 8.3963 estimate D2E/DX2 ! ! D206 D(23,18,19,15) -172.1504 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 -2.377815 0.780111 -0.523050 2 6 0 -1.253924 1.360179 0.315860 3 6 0 -1.253938 -1.360218 0.315752 4 6 0 -2.377756 -0.780077 -0.523227 5 1 0 -3.307943 1.129213 -0.086963 6 1 0 -2.340914 1.169196 -1.531649 7 1 0 -3.307928 -1.129358 -0.087378 8 1 0 -2.340640 -1.168982 -1.531892 9 6 0 -0.817337 0.698027 1.433859 10 1 0 -0.273008 1.225959 2.191869 11 6 0 -0.817368 -0.698168 1.433810 12 1 0 -0.273068 -1.226201 2.191771 13 1 0 -1.093262 -2.419322 0.238313 14 1 0 -1.093180 2.419284 0.238490 15 6 0 1.455853 -1.146893 -0.221724 16 6 0 0.345350 -0.685120 -1.085589 17 6 0 0.345310 0.685058 -1.085625 18 6 0 1.455793 1.146953 -0.221757 19 8 0 2.002662 0.000060 0.351905 20 1 0 -0.058754 -1.325266 -1.834806 21 1 0 -0.058894 1.325129 -1.834831 22 8 0 1.868901 -2.239914 0.012660 23 8 0 1.868761 2.240008 0.012587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517689 0.000000 3 C 2.558847 2.720397 0.000000 4 C 1.560188 2.558859 1.517701 0.000000 5 H 1.084980 2.105850 3.252443 2.168170 0.000000 6 H 1.081675 2.152048 3.315470 2.194980 1.738925 7 H 2.168177 3.252588 2.105869 1.084980 2.258571 8 H 2.195019 3.315388 2.152041 1.081679 2.881874 9 C 2.504261 1.370757 2.382678 2.906869 2.949905 10 H 3.464070 2.121231 3.342207 3.978177 3.796481 11 C 2.906820 2.382685 1.370751 2.504299 3.443114 12 H 3.978128 3.342227 2.121206 3.464095 4.466662 13 H 3.530740 3.783709 1.074018 2.217429 4.195559 14 H 2.217458 1.074024 3.783708 3.530759 2.583675 15 C 4.301297 3.730589 2.770804 3.862903 5.281342 16 C 3.143084 2.950421 2.230972 2.782189 4.199477 17 C 2.782254 2.231031 2.950357 3.142929 3.813248 18 C 3.862888 2.770751 3.730612 4.301212 4.765676 19 O 4.534601 3.529387 3.529463 4.534593 5.447028 20 H 3.395786 3.642171 2.460607 2.719419 4.431326 21 H 2.719413 2.460650 3.642008 3.395485 3.694556 22 O 5.238524 4.775420 3.258505 4.522432 6.177431 23 O 4.522346 3.258410 4.775436 5.238408 5.295474 6 7 8 9 10 6 H 0.000000 7 H 2.881733 0.000000 8 H 2.338178 1.738918 0.000000 9 C 3.367124 3.443333 3.821237 0.000000 10 H 4.259583 4.466903 4.886434 1.072187 0.000000 11 C 3.821281 2.950055 3.367107 1.396195 2.138515 12 H 4.886489 3.796613 4.259553 2.138531 2.452160 13 H 4.191284 2.583569 2.500585 3.350124 4.216310 14 H 2.500590 4.195731 4.191189 2.113699 2.431542 15 C 4.636336 4.765707 4.016265 3.363343 3.800634 16 C 3.294461 3.813163 2.765475 3.100412 3.843998 17 C 2.765705 4.199375 3.294077 2.774836 3.378884 18 C 4.016378 5.281353 4.636045 2.847757 2.969947 19 O 4.876608 5.447102 4.876435 3.100029 3.172849 20 H 3.394481 3.694458 2.307203 3.918333 4.771663 21 H 2.307347 4.431063 3.393925 3.413624 4.033608 22 O 5.632891 5.295555 4.610073 4.226959 4.620498 23 O 4.610061 6.177437 5.632556 3.407762 3.219432 11 12 13 14 15 11 C 0.000000 12 H 1.072188 0.000000 13 H 2.113694 2.431513 0.000000 14 H 3.350130 4.216331 4.838606 0.000000 15 C 2.847750 2.969918 2.885948 4.407605 0.000000 16 C 2.774789 3.378801 2.613384 3.668771 1.480782 17 C 3.100433 3.844038 3.668716 2.613441 2.309908 18 C 3.363426 3.800781 4.407682 2.885813 2.293846 19 O 3.100098 3.172975 3.930783 3.930616 1.394113 20 H 3.413590 4.033493 2.562223 4.403436 2.219884 21 H 3.918294 4.771654 4.403267 2.562339 3.317750 22 O 3.407740 3.219343 2.976158 5.525672 1.191738 23 O 4.227061 4.620701 5.525748 2.975948 3.420014 16 17 18 19 20 16 C 0.000000 17 C 1.370178 0.000000 18 C 2.309931 1.480806 0.000000 19 O 2.298378 2.298376 1.394101 0.000000 20 H 1.065088 2.183104 3.317777 3.284453 0.000000 21 H 2.183089 1.065073 2.219917 3.284454 2.650395 22 O 2.438184 3.476064 3.420011 2.269463 2.822333 23 O 3.476082 2.438205 1.191734 2.269457 4.454139 21 22 23 21 H 0.000000 22 O 4.454116 0.000000 23 O 2.822377 4.479922 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377815 0.780111 -0.523050 2 6 0 -1.253924 1.360179 0.315860 3 6 0 -1.253938 -1.360218 0.315752 4 6 0 -2.377756 -0.780077 -0.523227 5 1 0 -3.307943 1.129213 -0.086963 6 1 0 -2.340914 1.169196 -1.531649 7 1 0 -3.307928 -1.129358 -0.087378 8 1 0 -2.340640 -1.168982 -1.531892 9 6 0 -0.817337 0.698027 1.433859 10 1 0 -0.273008 1.225959 2.191869 11 6 0 -0.817368 -0.698168 1.433810 12 1 0 -0.273068 -1.226201 2.191771 13 1 0 -1.093262 -2.419322 0.238313 14 1 0 -1.093180 2.419284 0.238490 15 6 0 1.455853 -1.146893 -0.221724 16 6 0 0.345350 -0.685120 -1.085589 17 6 0 0.345310 0.685058 -1.085625 18 6 0 1.455793 1.146953 -0.221757 19 8 0 2.002662 0.000060 0.351905 20 1 0 -0.058754 -1.325266 -1.834806 21 1 0 -0.058894 1.325129 -1.834831 22 8 0 1.868901 -2.239914 0.012660 23 8 0 1.868761 2.240008 0.012587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366131 0.8949673 0.6725047 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6785312532 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610368227 A.U. after 16 cycles Convg = 0.4430D-08 -V/T = 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22471 -11.22391 -11.22312 -11.22288 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50188 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18286 -1.11699 -1.05029 -1.04825 Alpha occ. eigenvalues -- -0.94031 -0.88085 -0.85107 -0.83644 -0.79765 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65386 -0.63350 -0.61813 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57950 -0.57134 -0.55916 -0.53480 -0.51227 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46608 -0.45949 -0.43660 Alpha occ. eigenvalues -- -0.36231 -0.32442 Alpha virt. eigenvalues -- 0.07336 0.09471 0.18752 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27711 0.28221 0.31404 0.32338 Alpha virt. eigenvalues -- 0.32820 0.32987 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38870 0.41149 0.41332 0.42258 0.45863 Alpha virt. eigenvalues -- 0.47901 0.48368 0.56226 0.57575 0.64966 Alpha virt. eigenvalues -- 0.66600 0.68662 0.70561 0.84614 0.86098 Alpha virt. eigenvalues -- 0.87236 0.92484 0.93679 0.94054 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00622 1.02604 1.03192 Alpha virt. eigenvalues -- 1.05228 1.09012 1.09029 1.10978 1.13459 Alpha virt. eigenvalues -- 1.15772 1.16327 1.17332 1.20258 1.23271 Alpha virt. eigenvalues -- 1.27395 1.27413 1.27707 1.29188 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35603 1.36656 1.38070 Alpha virt. eigenvalues -- 1.39621 1.41431 1.45458 1.49113 1.52615 Alpha virt. eigenvalues -- 1.59567 1.62064 1.69680 1.73427 1.77574 Alpha virt. eigenvalues -- 1.83151 1.87391 1.91083 1.91430 1.94418 Alpha virt. eigenvalues -- 1.94514 1.99510 2.03817 2.04682 2.09434 Alpha virt. eigenvalues -- 2.14131 2.16332 2.42469 2.46501 2.52187 Alpha virt. eigenvalues -- 2.61843 3.24359 3.57054 3.76554 3.94608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.441391 0.266993 -0.062009 0.231163 0.396792 0.387063 2 C 0.266993 5.483361 -0.041156 -0.062003 -0.051854 -0.046019 3 C -0.062009 -0.041156 5.483366 0.266989 0.003450 0.002997 4 C 0.231163 -0.062003 0.266989 5.441397 -0.042564 -0.037064 5 H 0.396792 -0.051854 0.003450 -0.042564 0.473365 -0.026087 6 H 0.387063 -0.046019 0.002997 -0.037064 -0.026087 0.495918 7 H -0.042561 0.003450 -0.051848 0.396791 -0.005571 0.002062 8 H -0.037062 0.002997 -0.046023 0.387062 0.002063 -0.004337 9 C -0.103349 0.439885 -0.108416 0.010142 -0.001003 0.003981 10 H 0.001771 -0.035668 0.002503 0.000025 -0.000041 -0.000021 11 C 0.010142 -0.108415 0.439882 -0.103333 0.000042 -0.000346 12 H 0.000025 0.002503 -0.035673 0.001771 -0.000005 0.000001 13 H 0.002133 0.000054 0.395522 -0.031460 -0.000017 -0.000045 14 H -0.031455 0.395519 0.000054 0.002133 -0.001020 -0.000993 15 C -0.000004 0.001843 -0.016325 0.000390 0.000002 0.000000 16 C -0.005433 -0.020850 0.047414 -0.031943 0.000032 0.001097 17 C -0.031933 0.047417 -0.020855 -0.005439 0.001583 -0.003351 18 C 0.000390 -0.016327 0.001843 -0.000004 -0.000021 0.000054 19 O -0.000012 -0.000999 -0.000998 -0.000012 0.000000 0.000000 20 H -0.000225 0.000754 -0.009063 -0.001202 0.000008 -0.000145 21 H -0.001201 -0.009061 0.000754 -0.000225 0.000019 0.002415 22 O 0.000000 0.000004 -0.001871 0.000014 0.000000 0.000000 23 O 0.000014 -0.001872 0.000004 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C -0.042561 -0.037062 -0.103349 0.001771 0.010142 0.000025 2 C 0.003450 0.002997 0.439885 -0.035668 -0.108415 0.002503 3 C -0.051848 -0.046023 -0.108416 0.002503 0.439882 -0.035673 4 C 0.396791 0.387062 0.010142 0.000025 -0.103333 0.001771 5 H -0.005571 0.002063 -0.001003 -0.000041 0.000042 -0.000005 6 H 0.002062 -0.004337 0.003981 -0.000021 -0.000346 0.000001 7 H 0.473362 -0.026090 0.000042 -0.000005 -0.001001 -0.000041 8 H -0.026090 0.495930 -0.000345 0.000001 0.003980 -0.000021 9 C 0.000042 -0.000345 5.308961 0.401367 0.407280 -0.032207 10 H -0.000005 0.000001 0.401367 0.395687 -0.032211 -0.001394 11 C -0.001001 0.003980 0.407280 -0.032211 5.308959 0.401367 12 H -0.000041 -0.000021 -0.032207 -0.001394 0.401367 0.395689 13 H -0.001020 -0.000992 0.003348 -0.000031 -0.037539 -0.001859 14 H -0.000017 -0.000045 -0.037540 -0.001859 0.003348 -0.000031 15 C -0.000021 0.000055 0.002642 0.000058 -0.021877 0.000660 16 C 0.001583 -0.003355 -0.030405 -0.000164 -0.016647 0.000984 17 C 0.000032 0.001098 -0.016642 0.000985 -0.030404 -0.000164 18 C 0.000002 0.000000 -0.021876 0.000659 0.002642 0.000058 19 O 0.000000 0.000000 0.002774 -0.000208 0.002772 -0.000208 20 H 0.000019 0.002416 0.000050 0.000000 0.000213 -0.000006 21 H 0.000008 -0.000145 0.000214 -0.000006 0.000050 0.000000 22 O 0.000000 0.000001 0.000119 0.000000 -0.001948 0.000295 23 O 0.000000 0.000000 -0.001948 0.000295 0.000119 0.000000 13 14 15 16 17 18 1 C 0.002133 -0.031455 -0.000004 -0.005433 -0.031933 0.000390 2 C 0.000054 0.395519 0.001843 -0.020850 0.047417 -0.016327 3 C 0.395522 0.000054 -0.016325 0.047414 -0.020855 0.001843 4 C -0.031460 0.002133 0.000390 -0.031943 -0.005439 -0.000004 5 H -0.000017 -0.001020 0.000002 0.000032 0.001583 -0.000021 6 H -0.000045 -0.000993 0.000000 0.001097 -0.003351 0.000054 7 H -0.001020 -0.000017 -0.000021 0.001583 0.000032 0.000002 8 H -0.000992 -0.000045 0.000055 -0.003355 0.001098 0.000000 9 C 0.003348 -0.037540 0.002642 -0.030405 -0.016642 -0.021876 10 H -0.000031 -0.001859 0.000058 -0.000164 0.000985 0.000659 11 C -0.037539 0.003348 -0.021877 -0.016647 -0.030404 0.002642 12 H -0.001859 -0.000031 0.000660 0.000984 -0.000164 0.000058 13 H 0.412480 0.000001 0.001455 -0.011957 0.000593 -0.000045 14 H 0.000001 0.412472 -0.000045 0.000593 -0.011957 0.001455 15 C 0.001455 -0.000045 4.384222 0.140811 -0.071522 -0.082747 16 C -0.011957 0.000593 0.140811 6.011302 0.177649 -0.071520 17 C 0.000593 -0.011957 -0.071522 0.177649 6.011251 0.140844 18 C -0.000045 0.001455 -0.082747 -0.071520 0.140844 4.384184 19 O 0.000036 0.000036 0.189927 -0.106653 -0.106650 0.189917 20 H -0.000102 -0.000007 -0.022229 0.388043 -0.024389 0.002091 21 H -0.000007 -0.000102 0.002091 -0.024391 0.388046 -0.022227 22 O 0.002105 0.000000 0.576627 -0.083326 0.003746 -0.001265 23 O 0.000000 0.002107 -0.001265 0.003746 -0.083324 0.576625 19 20 21 22 23 1 C -0.000012 -0.000225 -0.001201 0.000000 0.000014 2 C -0.000999 0.000754 -0.009061 0.000004 -0.001872 3 C -0.000998 -0.009063 0.000754 -0.001871 0.000004 4 C -0.000012 -0.001202 -0.000225 0.000014 0.000000 5 H 0.000000 0.000008 0.000019 0.000000 0.000000 6 H 0.000000 -0.000145 0.002415 0.000000 0.000001 7 H 0.000000 0.000019 0.000008 0.000000 0.000000 8 H 0.000000 0.002416 -0.000145 0.000001 0.000000 9 C 0.002774 0.000050 0.000214 0.000119 -0.001948 10 H -0.000208 0.000000 -0.000006 0.000000 0.000295 11 C 0.002772 0.000213 0.000050 -0.001948 0.000119 12 H -0.000208 -0.000006 0.000000 0.000295 0.000000 13 H 0.000036 -0.000102 -0.000007 0.002105 0.000000 14 H 0.000036 -0.000007 -0.000102 0.000000 0.002107 15 C 0.189927 -0.022229 0.002091 0.576627 -0.001265 16 C -0.106653 0.388043 -0.024391 -0.083326 0.003746 17 C -0.106650 -0.024389 0.388046 0.003746 -0.083324 18 C 0.189917 0.002091 -0.022227 -0.001265 0.576625 19 O 8.630503 0.001387 0.001387 -0.045230 -0.045231 20 H 0.001387 0.374430 -0.000081 -0.000965 -0.000002 21 H 0.001387 -0.000081 0.374428 -0.000002 -0.000965 22 O -0.045230 -0.000965 -0.000002 8.142069 -0.000001 23 O -0.045231 -0.000002 -0.000965 -0.000001 8.142076 Mulliken atomic charges: 1 1 C -0.422633 2 C -0.250554 3 C -0.250540 4 C -0.422628 5 H 0.250826 6 H 0.222819 7 H 0.250823 8 H 0.222814 9 C -0.227072 10 H 0.268256 11 C -0.227078 12 H 0.268255 13 H 0.267348 14 H 0.267354 15 C 0.915253 16 C -0.366614 17 C -0.366613 18 C 0.915267 19 O -0.712539 20 H 0.289008 21 H 0.289003 22 O -0.590374 23 O -0.590381 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051013 2 C 0.016800 3 C 0.016808 4 C 0.051009 9 C 0.041183 11 C 0.041177 15 C 0.915253 16 C -0.077607 17 C -0.077610 18 C 0.915267 19 O -0.712539 22 O -0.590374 23 O -0.590381 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1863.6158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3204 Y= -0.0003 Z= -2.2654 Tot= 6.7141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1149 YY= -85.0860 ZZ= -71.4838 XY= 0.0000 XZ= -0.4991 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5533 YY= -4.5245 ZZ= 9.0778 XY= 0.0000 XZ= -0.4991 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1258 YYY= -0.0033 ZZZ= 0.4078 XYY= -31.8130 XXY= 0.0012 XXZ= -12.6546 XZZ= 9.4484 YZZ= -0.0001 YYZ= -2.8859 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7295 YYYY= -860.8870 ZZZZ= -368.3802 XXXY= 0.0060 XXXZ= -4.7147 YYYX= -0.0016 YYYZ= 0.0024 ZZZX= 24.6960 ZZZY= -0.0005 XXYY= -394.5572 XXZZ= -276.8434 YYZZ= -179.7785 XXYZ= 0.0018 YYXZ= 2.3088 ZZXY= -0.0013 N-N= 8.246785312532D+02 E-N=-3.066508539535D+03 KE= 6.044486148970D+02 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 -0.000005180 -0.000005296 -0.000008236 2 6 0.000007496 -0.000008519 0.000015959 3 6 -0.000002564 0.000003415 0.000003793 4 6 0.000002271 0.000001054 0.000002400 5 1 0.000000261 -0.000000144 0.000000558 6 1 -0.000000808 -0.000000318 -0.000000138 7 1 0.000000346 0.000001463 0.000001946 8 1 -0.000001703 0.000006435 0.000001001 9 6 -0.000002122 0.000003401 -0.000007655 10 1 -0.000000700 0.000003497 -0.000001375 11 6 -0.000001464 -0.000002046 -0.000006620 12 1 -0.000001562 -0.000000263 0.000001266 13 1 0.000002288 -0.000004873 0.000000414 14 1 -0.000001204 -0.000000384 -0.000001633 15 6 -0.000003890 -0.000008466 0.000000576 16 6 0.000007675 0.000004376 -0.000003319 17 6 0.000014657 -0.000003081 0.000013850 18 6 -0.000020260 -0.000001788 -0.000014842 19 8 0.000006545 -0.000005225 0.000004800 20 1 0.000001562 0.000003861 0.000004716 21 1 0.000000237 0.000004333 -0.000003654 22 8 -0.000002487 0.000009527 -0.000002703 23 8 0.000000605 -0.000000959 -0.000001105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020260 RMS 0.000005746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010927 RMS 0.000001456 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 --- 0.00751 0.00853 0.01947 0.02205 0.02336 Eigenvalues --- 0.02345 0.02438 0.02623 0.02829 0.02917 Eigenvalues --- 0.03011 0.03145 0.03386 0.03532 0.03630 Eigenvalues --- 0.03649 0.03683 0.03792 0.03993 0.04193 Eigenvalues --- 0.04831 0.04868 0.05186 0.05916 0.05999 Eigenvalues --- 0.06155 0.06376 0.07067 0.07074 0.07434 Eigenvalues --- 0.07758 0.08284 0.08546 0.08802 0.10073 Eigenvalues --- 0.11307 0.12538 0.12797 0.13444 0.13997 Eigenvalues --- 0.15154 0.16330 0.18072 0.22134 0.22989 Eigenvalues --- 0.26114 0.27353 0.28170 0.28400 0.28740 Eigenvalues --- 0.28993 0.31630 0.32033 0.32955 0.35399 Eigenvalues --- 0.35399 0.36955 0.36955 0.39353 0.42005 Eigenvalues --- 0.45518 1.09087 1.09089 RFO step: Lambda= 0.00000000D+00 EMin= 7.51034178D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86802 0.00000 0.00000 0.00001 0.00001 2.86803 R2 2.94833 -0.00001 0.00000 -0.00003 -0.00003 2.94830 R3 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R4 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R5 5.25770 0.00000 0.00000 0.00002 0.00002 5.25772 R6 5.13895 0.00000 0.00000 0.00003 0.00003 5.13897 R7 2.59036 -0.00001 0.00000 -0.00002 -0.00002 2.59033 R8 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R9 4.21604 0.00000 0.00000 0.00000 0.00000 4.21604 R10 5.23596 0.00000 0.00000 -0.00002 -0.00002 5.23594 R11 4.64995 0.00000 0.00000 0.00002 0.00002 4.64997 R12 2.86804 0.00000 0.00000 0.00000 0.00000 2.86804 R13 2.59034 0.00000 0.00000 -0.00001 -0.00001 2.59034 R14 2.02960 0.00000 0.00000 0.00001 0.00001 2.02961 R15 5.23606 0.00000 0.00000 0.00000 0.00000 5.23606 R16 4.21593 0.00000 0.00000 0.00002 0.00002 4.21594 R17 4.64987 0.00000 0.00000 0.00000 0.00000 4.64987 R18 2.05031 0.00000 0.00000 0.00000 0.00000 2.05032 R19 2.04408 0.00000 0.00000 -0.00001 -0.00001 2.04407 R20 5.25757 0.00000 0.00000 0.00002 0.00002 5.25760 R21 5.13896 0.00000 0.00000 0.00002 0.00002 5.13897 R22 5.22643 0.00000 0.00000 0.00003 0.00003 5.22645 R23 5.22599 0.00000 0.00000 0.00003 0.00003 5.22602 R24 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R25 2.63843 0.00000 0.00000 0.00000 0.00000 2.63843 R26 5.24368 0.00000 0.00000 0.00000 0.00000 5.24368 R27 5.38148 0.00000 0.00000 -0.00001 -0.00001 5.38147 R28 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R29 5.38147 0.00000 0.00000 0.00000 0.00000 5.38146 R30 5.24359 0.00000 0.00000 0.00000 0.00000 5.24359 R31 5.45365 0.00000 0.00000 -0.00002 -0.00002 5.45364 R32 4.93858 0.00000 0.00000 0.00001 0.00001 4.93860 R33 4.93869 0.00000 0.00000 0.00000 0.00000 4.93869 R34 5.45340 0.00000 0.00000 -0.00001 -0.00001 5.45339 R35 2.79827 0.00000 0.00000 -0.00001 -0.00001 2.79826 R36 2.63449 0.00000 0.00000 0.00000 0.00000 2.63449 R37 2.25206 -0.00001 0.00000 -0.00001 -0.00001 2.25205 R38 2.58926 0.00000 0.00000 -0.00001 -0.00001 2.58925 R39 2.01273 0.00000 0.00000 -0.00001 -0.00001 2.01271 R40 2.79832 -0.00001 0.00000 -0.00005 -0.00005 2.79826 R41 2.01270 0.00000 0.00000 0.00001 0.00001 2.01271 R42 2.63447 0.00001 0.00000 0.00002 0.00002 2.63449 R43 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 A1 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A2 1.86470 0.00000 0.00000 0.00000 0.00000 1.86470 A3 1.93122 0.00000 0.00000 0.00001 0.00001 1.93122 A4 1.89847 0.00000 0.00000 0.00000 0.00000 1.89846 A5 1.93863 0.00000 0.00000 0.00000 0.00000 1.93864 A6 1.53657 0.00000 0.00000 0.00000 0.00000 1.53657 A7 1.77249 0.00000 0.00000 0.00000 0.00000 1.77250 A8 1.86323 0.00000 0.00000 0.00000 0.00000 1.86324 A9 2.76882 0.00000 0.00000 0.00000 0.00000 2.76882 A10 2.60689 0.00000 0.00000 0.00000 0.00000 2.60689 A11 0.98727 0.00000 0.00000 0.00000 0.00000 0.98727 A12 2.09678 0.00000 0.00000 0.00001 0.00001 2.09679 A13 2.03522 0.00000 0.00000 -0.00002 -0.00002 2.03520 A14 2.19882 0.00000 0.00000 0.00000 0.00000 2.19882 A15 2.07994 0.00000 0.00000 0.00000 0.00000 2.07994 A16 2.15472 0.00000 0.00000 0.00001 0.00001 2.15473 A17 1.44889 0.00000 0.00000 -0.00001 -0.00001 1.44888 A18 0.86893 0.00000 0.00000 -0.00001 -0.00001 0.86892 A19 2.09683 0.00000 0.00000 -0.00001 -0.00001 2.09682 A20 2.03517 0.00000 0.00000 0.00001 0.00001 2.03518 A21 2.19877 0.00000 0.00000 0.00000 0.00000 2.19877 A22 2.07995 0.00000 0.00000 0.00000 0.00000 2.07995 A23 2.15474 0.00000 0.00000 -0.00001 -0.00001 2.15473 A24 1.44882 0.00000 0.00000 0.00000 0.00000 1.44882 A25 0.86891 0.00000 0.00000 -0.00001 -0.00001 0.86890 A26 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A27 1.89847 0.00000 0.00000 0.00000 0.00000 1.89847 A28 1.93868 0.00000 0.00000 -0.00004 -0.00004 1.93864 A29 1.53672 0.00000 0.00000 0.00000 0.00000 1.53672 A30 1.77273 0.00000 0.00000 0.00000 0.00000 1.77273 A31 1.86471 0.00000 0.00000 0.00000 0.00000 1.86471 A32 1.93119 0.00000 0.00000 0.00002 0.00002 1.93121 A33 1.86322 0.00000 0.00000 0.00002 0.00002 1.86323 A34 2.76875 0.00000 0.00000 0.00000 0.00000 2.76875 A35 2.60663 0.00000 0.00000 0.00001 0.00001 2.60664 A36 0.98713 0.00000 0.00000 0.00001 0.00001 0.98714 A37 2.09493 0.00000 0.00000 -0.00002 -0.00002 2.09491 A38 2.07490 0.00000 0.00000 0.00000 0.00000 2.07489 A39 2.08567 0.00000 0.00000 0.00002 0.00002 2.08569 A40 2.01695 0.00000 0.00000 -0.00001 -0.00001 2.01695 A41 1.49889 0.00000 0.00000 0.00001 0.00001 1.49890 A42 1.56610 0.00000 0.00000 0.00000 0.00000 1.56610 A43 1.72910 0.00000 0.00000 0.00000 0.00000 1.72909 A44 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 A45 2.09489 0.00000 0.00000 0.00000 0.00000 2.09489 A46 2.08569 0.00000 0.00000 0.00000 0.00000 2.08570 A47 1.72903 0.00000 0.00000 0.00000 0.00000 1.72903 A48 1.56612 0.00000 0.00000 0.00000 0.00000 1.56611 A49 1.49887 0.00000 0.00000 0.00001 0.00001 1.49888 A50 2.01690 0.00000 0.00000 0.00001 0.00001 2.01691 A51 1.94670 0.00000 0.00000 0.00000 0.00000 1.94671 A52 1.80308 0.00000 0.00000 0.00000 0.00000 1.80308 A53 0.75499 0.00000 0.00000 0.00000 0.00000 0.75499 A54 1.51502 0.00000 0.00000 0.00000 0.00000 1.51503 A55 1.88268 0.00000 0.00000 0.00001 0.00001 1.88269 A56 2.26998 0.00000 0.00000 0.00001 0.00001 2.26999 A57 1.44084 0.00000 0.00000 0.00000 0.00000 1.44084 A58 1.85213 0.00000 0.00000 0.00000 0.00000 1.85212 A59 2.29251 0.00000 0.00000 0.00000 0.00000 2.29252 A60 2.13850 0.00000 0.00000 0.00000 0.00000 2.13850 A61 0.86607 0.00000 0.00000 0.00000 0.00000 0.86607 A62 1.87821 0.00000 0.00000 0.00000 0.00000 1.87821 A63 0.93500 0.00000 0.00000 -0.00001 -0.00001 0.93500 A64 0.84486 0.00000 0.00000 0.00000 0.00000 0.84487 A65 2.22113 0.00000 0.00000 -0.00001 -0.00001 2.22113 A66 1.60491 0.00000 0.00000 0.00000 0.00000 1.60491 A67 1.30645 0.00000 0.00000 -0.00001 -0.00001 1.30644 A68 0.96550 0.00000 0.00000 0.00001 0.00001 0.96551 A69 2.44647 0.00000 0.00000 0.00000 0.00000 2.44647 A70 1.74663 0.00000 0.00000 -0.00002 -0.00002 1.74662 A71 0.94322 0.00000 0.00000 0.00000 0.00000 0.94322 A72 0.80412 0.00000 0.00000 0.00000 0.00000 0.80412 A73 1.57551 0.00000 0.00000 0.00000 0.00000 1.57551 A74 2.06790 0.00000 0.00000 -0.00001 -0.00001 2.06789 A75 2.29639 0.00000 0.00000 0.00000 0.00000 2.29640 A76 1.31673 0.00000 0.00000 0.00000 0.00000 1.31673 A77 1.88797 0.00000 0.00000 0.00001 0.00001 1.88798 A78 2.10305 0.00000 0.00000 0.00000 0.00000 2.10305 A79 2.21554 0.00000 0.00000 0.00000 0.00000 2.21554 A80 0.93497 0.00000 0.00000 0.00000 0.00000 0.93497 A81 0.84486 0.00000 0.00000 0.00000 0.00000 0.84485 A82 1.60499 0.00000 0.00000 0.00000 0.00000 1.60499 A83 2.22102 0.00000 0.00000 0.00000 0.00000 2.22102 A84 0.86600 0.00000 0.00000 0.00000 0.00000 0.86600 A85 1.87823 0.00000 0.00000 0.00000 0.00000 1.87822 A86 1.30638 0.00000 0.00000 0.00000 0.00000 1.30638 A87 0.96544 0.00000 0.00000 0.00000 0.00000 0.96544 A88 1.74679 0.00000 0.00000 0.00000 0.00000 1.74678 A89 2.44627 0.00000 0.00000 0.00000 0.00000 2.44627 A90 0.94315 0.00000 0.00000 0.00001 0.00001 0.94315 A91 0.80410 0.00000 0.00000 0.00000 0.00000 0.80410 A92 1.57546 0.00000 0.00000 0.00000 0.00000 1.57546 A93 2.06789 0.00000 0.00000 0.00000 0.00000 2.06789 A94 2.29639 0.00000 0.00000 0.00000 0.00000 2.29639 A95 1.31680 0.00000 0.00000 0.00000 0.00000 1.31679 A96 1.88797 0.00000 0.00000 0.00000 0.00000 1.88797 A97 2.21554 0.00000 0.00000 0.00000 0.00000 2.21554 A98 2.10309 0.00000 0.00000 -0.00001 -0.00001 2.10308 A99 1.94669 0.00000 0.00000 0.00000 0.00000 1.94669 A100 1.80303 0.00000 0.00000 0.00000 0.00000 1.80304 A101 0.75501 0.00000 0.00000 0.00000 0.00000 0.75501 A102 1.51497 0.00000 0.00000 0.00000 0.00000 1.51497 A103 1.88270 0.00000 0.00000 0.00001 0.00001 1.88270 A104 2.26995 0.00000 0.00000 0.00000 0.00000 2.26995 A105 1.44076 0.00000 0.00000 0.00000 0.00000 1.44076 A106 1.85211 0.00000 0.00000 0.00001 0.00001 1.85212 A107 2.29252 0.00000 0.00000 -0.00001 -0.00001 2.29251 A108 2.13851 0.00000 0.00000 -0.00001 -0.00001 2.13851 A109 1.93227 0.00000 0.00000 -0.00002 -0.00002 1.93225 D1 -0.56518 0.00000 0.00000 0.00000 0.00000 -0.56518 D2 2.97602 0.00000 0.00000 0.00001 0.00001 2.97603 D3 1.15562 0.00000 0.00000 0.00002 0.00002 1.15564 D4 1.51666 0.00000 0.00000 -0.00001 -0.00001 1.51665 D5 -1.22533 0.00000 0.00000 0.00000 0.00000 -1.22533 D6 -3.04572 0.00000 0.00000 0.00001 0.00001 -3.04572 D7 -2.74463 0.00000 0.00000 0.00000 0.00000 -2.74464 D8 0.79656 0.00000 0.00000 0.00001 0.00001 0.79657 D9 -1.02383 0.00000 0.00000 0.00002 0.00002 -1.02381 D10 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D11 2.06221 0.00000 0.00000 -0.00001 -0.00001 2.06220 D12 -2.17520 0.00000 0.00000 -0.00002 -0.00002 -2.17521 D13 -0.84482 0.00000 0.00000 0.00000 0.00000 -0.84483 D14 -1.15588 0.00000 0.00000 0.00000 0.00000 -1.15588 D15 -2.06187 0.00000 0.00000 0.00000 0.00000 -2.06187 D16 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D17 2.04595 0.00000 0.00000 -0.00001 -0.00001 2.04594 D18 -2.90686 0.00000 0.00000 0.00000 0.00000 -2.90686 D19 3.06527 0.00000 0.00000 0.00001 0.00001 3.06527 D20 2.17555 0.00000 0.00000 -0.00001 -0.00001 2.17554 D21 -2.04560 0.00000 0.00000 -0.00001 -0.00001 -2.04560 D22 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D23 1.33056 0.00000 0.00000 0.00000 0.00000 1.33056 D24 1.01950 0.00000 0.00000 0.00000 0.00000 1.01950 D25 0.84505 0.00000 0.00000 -0.00001 -0.00001 0.84504 D26 2.90710 0.00000 0.00000 -0.00001 -0.00001 2.90709 D27 -1.33031 0.00000 0.00000 -0.00001 -0.00001 -1.33032 D28 0.00007 0.00000 0.00000 0.00000 0.00000 0.00006 D29 -0.31099 0.00000 0.00000 0.00000 0.00000 -0.31099 D30 1.15615 0.00000 0.00000 -0.00001 -0.00001 1.15614 D31 -3.06499 0.00000 0.00000 -0.00001 -0.00001 -3.06500 D32 -1.01921 0.00000 0.00000 -0.00002 -0.00002 -1.01922 D33 0.31117 0.00000 0.00000 -0.00001 -0.00001 0.31116 D34 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00011 D35 -1.55148 0.00000 0.00000 0.00001 0.00001 -1.55147 D36 -2.60122 0.00000 0.00000 0.00001 0.00001 -2.60121 D37 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D38 -2.00227 0.00000 0.00000 0.00001 0.00001 -2.00226 D39 0.94102 0.00000 0.00000 -0.00001 -0.00001 0.94101 D40 -0.10872 0.00000 0.00000 -0.00001 -0.00001 -0.10873 D41 2.49237 0.00000 0.00000 -0.00001 -0.00001 2.49235 D42 0.49023 0.00000 0.00000 -0.00001 -0.00001 0.49022 D43 -2.79286 0.00000 0.00000 0.00002 0.00002 -2.79284 D44 0.60056 0.00000 0.00000 0.00001 0.00001 0.60057 D45 -0.06101 0.00000 0.00000 0.00000 0.00000 -0.06101 D46 -2.95077 0.00000 0.00000 -0.00001 -0.00001 -2.95078 D47 1.71314 0.00000 0.00000 0.00000 0.00000 1.71314 D48 -1.17662 0.00000 0.00000 -0.00001 -0.00001 -1.17663 D49 -1.55462 0.00000 0.00000 -0.00003 -0.00003 -1.55465 D50 2.39994 0.00000 0.00000 -0.00002 -0.00002 2.39991 D51 -2.15953 0.00000 0.00000 -0.00002 -0.00002 -2.15955 D52 1.79503 0.00000 0.00000 -0.00002 -0.00002 1.79501 D53 2.01427 0.00000 0.00000 0.00000 0.00000 2.01428 D54 0.56494 0.00000 0.00000 0.00001 0.00001 0.56495 D55 -1.51690 0.00000 0.00000 0.00001 0.00001 -1.51690 D56 2.74442 0.00000 0.00000 -0.00002 -0.00002 2.74440 D57 -2.97624 0.00000 0.00000 0.00001 0.00001 -2.97623 D58 1.22510 0.00000 0.00000 0.00001 0.00001 1.22511 D59 -0.79677 0.00000 0.00000 -0.00002 -0.00002 -0.79678 D60 -1.15581 0.00000 0.00000 0.00001 0.00001 -1.15580 D61 3.04553 0.00000 0.00000 0.00001 0.00001 3.04554 D62 1.02367 0.00000 0.00000 -0.00002 -0.00002 1.02365 D63 -0.60054 0.00000 0.00000 0.00000 0.00000 -0.60054 D64 2.79291 0.00000 0.00000 -0.00001 -0.00001 2.79290 D65 2.95079 0.00000 0.00000 -0.00001 -0.00001 2.95078 D66 0.06107 0.00000 0.00000 -0.00002 -0.00002 0.06105 D67 1.17673 0.00000 0.00000 0.00000 0.00000 1.17672 D68 -1.71300 0.00000 0.00000 -0.00001 -0.00001 -1.71301 D69 1.55449 0.00000 0.00000 -0.00001 -0.00001 1.55448 D70 -2.40004 0.00000 0.00000 0.00000 0.00000 -2.40004 D71 2.15955 0.00000 0.00000 -0.00001 -0.00001 2.15954 D72 -1.79498 0.00000 0.00000 0.00000 0.00000 -1.79498 D73 1.55134 0.00000 0.00000 0.00001 0.00001 1.55135 D74 2.60107 0.00000 0.00000 0.00001 0.00001 2.60108 D75 2.00197 0.00000 0.00000 0.00001 0.00001 2.00198 D76 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D77 -0.94162 0.00000 0.00000 0.00002 0.00002 -0.94160 D78 0.10811 0.00000 0.00000 0.00003 0.00003 0.10813 D79 -0.49099 0.00000 0.00000 0.00003 0.00003 -0.49096 D80 -2.49310 0.00000 0.00000 0.00002 0.00002 -2.49307 D81 0.97315 0.00000 0.00000 0.00000 0.00000 0.97316 D82 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D83 2.89112 0.00000 0.00000 0.00001 0.00001 2.89113 D84 1.31365 0.00000 0.00000 0.00000 0.00000 1.31365 D85 0.80468 0.00000 0.00000 0.00000 0.00000 0.80469 D86 -2.89108 0.00000 0.00000 0.00000 0.00000 -2.89108 D87 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D88 -1.57747 0.00000 0.00000 0.00000 0.00000 -1.57747 D89 -2.08644 0.00000 0.00000 0.00000 0.00000 -2.08644 D90 -0.80461 0.00000 0.00000 0.00000 0.00000 -0.80461 D91 2.08647 0.00000 0.00000 0.00001 0.00001 2.08648 D92 0.50901 0.00000 0.00000 0.00000 0.00000 0.50900 D93 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D94 -1.31356 0.00000 0.00000 0.00001 0.00001 -1.31355 D95 1.57752 0.00000 0.00000 0.00002 0.00002 1.57754 D96 0.00006 0.00000 0.00000 0.00001 0.00001 0.00006 D97 -0.50891 0.00000 0.00000 0.00001 0.00001 -0.50890 D98 -2.52787 0.00000 0.00000 0.00002 0.00002 -2.52784 D99 -2.38581 0.00000 0.00000 0.00002 0.00002 -2.38579 D100 -1.40670 0.00000 0.00000 0.00002 0.00002 -1.40668 D101 2.14546 0.00000 0.00000 0.00003 0.00003 2.14549 D102 -1.81056 0.00000 0.00000 0.00003 0.00003 -1.81053 D103 1.60978 0.00000 0.00000 0.00000 0.00000 1.60978 D104 1.75184 0.00000 0.00000 0.00000 0.00000 1.75184 D105 2.73095 0.00000 0.00000 -0.00001 -0.00001 2.73094 D106 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D107 2.32709 0.00000 0.00000 0.00000 0.00000 2.32710 D108 -1.66789 0.00000 0.00000 0.00002 0.00002 -1.66786 D109 1.48131 0.00000 0.00000 0.00001 0.00001 1.48132 D110 -0.66925 0.00000 0.00000 0.00002 0.00002 -0.66924 D111 2.53419 0.00000 0.00000 0.00000 0.00000 2.53418 D112 -0.59980 0.00000 0.00000 -0.00001 -0.00001 -0.59982 D113 -2.75036 0.00000 0.00000 -0.00001 -0.00001 -2.75037 D114 -2.53419 0.00000 0.00000 0.00000 0.00000 -2.53420 D115 0.59965 0.00000 0.00000 0.00000 0.00000 0.59965 D116 2.75022 0.00000 0.00000 0.00001 0.00001 2.75022 D117 1.66786 0.00000 0.00000 -0.00001 -0.00001 1.66785 D118 -1.48148 0.00000 0.00000 0.00000 0.00000 -1.48148 D119 0.66908 0.00000 0.00000 0.00000 0.00000 0.66908 D120 -1.60979 0.00000 0.00000 0.00000 0.00000 -1.60979 D121 -1.75181 0.00000 0.00000 0.00002 0.00002 -1.75179 D122 -2.73094 0.00000 0.00000 0.00000 0.00000 -2.73094 D123 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D124 -2.32728 0.00000 0.00000 0.00001 0.00001 -2.32727 D125 2.52784 0.00000 0.00000 0.00000 0.00000 2.52784 D126 2.38582 0.00000 0.00000 0.00001 0.00001 2.38583 D127 1.40669 0.00000 0.00000 -0.00001 -0.00001 1.40668 D128 -2.14563 0.00000 0.00000 0.00000 0.00000 -2.14564 D129 1.81034 0.00000 0.00000 0.00001 0.00001 1.81035 D130 -0.94786 0.00000 0.00000 0.00000 0.00000 -0.94786 D131 -1.97360 0.00000 0.00000 0.00001 0.00001 -1.97359 D132 -1.78257 0.00000 0.00000 -0.00001 -0.00001 -1.78258 D133 -2.23252 0.00000 0.00000 0.00001 0.00001 -2.23251 D134 0.08749 0.00000 0.00000 -0.00001 -0.00001 0.08748 D135 2.84576 0.00000 0.00000 0.00000 0.00000 2.84576 D136 1.34830 0.00000 0.00000 0.00001 0.00001 1.34831 D137 0.89835 0.00000 0.00000 0.00003 0.00003 0.89838 D138 -3.06482 0.00000 0.00000 0.00001 0.00001 -3.06481 D139 -0.30655 0.00000 0.00000 0.00002 0.00002 -0.30653 D140 -1.13116 0.00000 0.00000 0.00000 0.00000 -1.13116 D141 -1.37267 0.00000 0.00000 0.00000 0.00000 -1.37266 D142 -1.36573 0.00000 0.00000 0.00000 0.00000 -1.36573 D143 -0.14655 0.00000 0.00000 0.00001 0.00001 -0.14654 D144 3.00458 0.00000 0.00000 -0.00001 -0.00001 3.00458 D145 -0.51579 0.00000 0.00000 0.00000 0.00000 -0.51579 D146 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D147 -0.88405 0.00000 0.00000 0.00000 0.00000 -0.88405 D148 0.41894 0.00000 0.00000 0.00000 0.00000 0.41894 D149 0.02454 0.00000 0.00000 0.00000 0.00000 0.02454 D150 1.76095 0.00000 0.00000 0.00000 0.00000 1.76095 D151 -1.79557 0.00000 0.00000 0.00000 0.00000 -1.79557 D152 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00007 D153 0.51595 0.00000 0.00000 0.00000 0.00000 0.51595 D154 -0.36819 0.00000 0.00000 0.00000 0.00000 -0.36819 D155 0.93480 0.00000 0.00000 -0.00001 -0.00001 0.93479 D156 0.54040 0.00000 0.00000 -0.00001 -0.00001 0.54040 D157 2.27681 0.00000 0.00000 0.00000 0.00000 2.27681 D158 -1.27970 0.00000 0.00000 -0.00001 -0.00001 -1.27971 D159 0.36839 0.00000 0.00000 0.00000 0.00000 0.36838 D160 0.88426 0.00000 0.00000 0.00000 0.00000 0.88426 D161 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D162 1.30311 0.00000 0.00000 -0.00001 -0.00001 1.30311 D163 0.90871 0.00000 0.00000 -0.00001 -0.00001 0.90871 D164 2.64512 0.00000 0.00000 0.00000 0.00000 2.64512 D165 -0.91139 0.00000 0.00000 -0.00001 -0.00001 -0.91140 D166 -0.93469 0.00000 0.00000 0.00000 0.00000 -0.93469 D167 -0.41881 0.00000 0.00000 0.00000 0.00000 -0.41881 D168 -1.30295 0.00000 0.00000 0.00000 0.00000 -1.30295 D169 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D170 -0.39436 0.00000 0.00000 0.00000 0.00000 -0.39436 D171 1.34204 0.00000 0.00000 0.00001 0.00001 1.34205 D172 -2.21447 0.00000 0.00000 0.00000 0.00000 -2.21447 D173 -0.54014 0.00000 0.00000 0.00000 0.00000 -0.54014 D174 -0.02426 0.00000 0.00000 0.00000 0.00000 -0.02426 D175 -0.90840 0.00000 0.00000 0.00000 0.00000 -0.90840 D176 0.39459 0.00000 0.00000 0.00000 0.00000 0.39459 D177 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00019 D178 1.73660 0.00000 0.00000 0.00000 0.00000 1.73660 D179 -1.81992 0.00000 0.00000 0.00000 0.00000 -1.81992 D180 -2.27674 0.00000 0.00000 0.00000 0.00000 -2.27674 D181 -1.76087 0.00000 0.00000 0.00000 0.00000 -1.76086 D182 -2.64501 0.00000 0.00000 0.00000 0.00000 -2.64500 D183 -1.34202 0.00000 0.00000 0.00000 0.00000 -1.34202 D184 -1.73642 0.00000 0.00000 0.00000 0.00000 -1.73642 D185 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D186 2.72666 0.00000 0.00000 0.00000 0.00000 2.72666 D187 1.27987 0.00000 0.00000 -0.00001 -0.00001 1.27986 D188 1.79575 0.00000 0.00000 -0.00001 -0.00001 1.79574 D189 0.91161 0.00000 0.00000 -0.00001 -0.00001 0.91160 D190 2.21459 0.00000 0.00000 -0.00001 -0.00001 2.21458 D191 1.82020 0.00000 0.00000 -0.00001 -0.00001 1.82019 D192 -2.72658 0.00000 0.00000 0.00000 0.00000 -2.72659 D193 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D194 1.78264 0.00000 0.00000 0.00000 0.00000 1.78264 D195 -1.34824 0.00000 0.00000 -0.00001 -0.00001 -1.34825 D196 2.23256 0.00000 0.00000 0.00000 0.00000 2.23256 D197 -0.89831 0.00000 0.00000 -0.00001 -0.00001 -0.89832 D198 -0.08747 0.00000 0.00000 0.00000 0.00000 -0.08747 D199 3.06484 0.00000 0.00000 -0.00002 -0.00002 3.06482 D200 -2.84583 0.00000 0.00000 0.00000 0.00000 -2.84582 D201 0.30648 0.00000 0.00000 -0.00001 -0.00001 0.30647 D202 1.13122 0.00000 0.00000 0.00001 0.00001 1.13123 D203 1.37267 0.00000 0.00000 0.00000 0.00000 1.37267 D204 1.36586 0.00000 0.00000 0.00001 0.00001 1.36587 D205 0.14654 0.00000 0.00000 0.00000 0.00000 0.14654 D206 -3.00459 0.00000 0.00000 0.00001 0.00001 -3.00458 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000081 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-1.831232D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5602 -DE/DX = 0.0 ! ! R3 R(1,5) 1.085 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0817 -DE/DX = 0.0 ! ! R5 R(1,17) 2.7823 -DE/DX = 0.0 ! ! R6 R(1,21) 2.7194 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3708 -DE/DX = 0.0 ! ! R8 R(2,14) 1.074 -DE/DX = 0.0 ! ! R9 R(2,17) 2.231 -DE/DX = 0.0 ! ! R10 R(2,18) 2.7708 -DE/DX = 0.0 ! ! R11 R(2,21) 2.4606 -DE/DX = 0.0 ! ! R12 R(3,4) 1.5177 -DE/DX = 0.0 ! ! R13 R(3,11) 1.3708 -DE/DX = 0.0 ! ! R14 R(3,13) 1.074 -DE/DX = 0.0 ! ! R15 R(3,15) 2.7708 -DE/DX = 0.0 ! ! R16 R(3,16) 2.231 -DE/DX = 0.0 ! ! R17 R(3,20) 2.4606 -DE/DX = 0.0 ! ! R18 R(4,7) 1.085 -DE/DX = 0.0 ! ! R19 R(4,8) 1.0817 -DE/DX = 0.0 ! ! R20 R(4,16) 2.7822 -DE/DX = 0.0 ! ! R21 R(4,20) 2.7194 -DE/DX = 0.0 ! ! R22 R(6,17) 2.7657 -DE/DX = 0.0 ! ! R23 R(8,16) 2.7655 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0722 -DE/DX = 0.0 ! ! R25 R(9,11) 1.3962 -DE/DX = 0.0 ! ! R26 R(9,17) 2.7748 -DE/DX = 0.0 ! ! R27 R(9,18) 2.8478 -DE/DX = 0.0 ! ! R28 R(11,12) 1.0722 -DE/DX = 0.0 ! ! R29 R(11,15) 2.8478 -DE/DX = 0.0 ! ! R30 R(11,16) 2.7748 -DE/DX = 0.0 ! ! R31 R(13,15) 2.8859 -DE/DX = 0.0 ! ! R32 R(13,16) 2.6134 -DE/DX = 0.0 ! ! R33 R(14,17) 2.6134 -DE/DX = 0.0 ! ! R34 R(14,18) 2.8858 -DE/DX = 0.0 ! ! R35 R(15,16) 1.4808 -DE/DX = 0.0 ! ! R36 R(15,19) 1.3941 -DE/DX = 0.0 ! ! R37 R(15,22) 1.1917 -DE/DX = 0.0 ! ! R38 R(16,17) 1.3702 -DE/DX = 0.0 ! ! R39 R(16,20) 1.0651 -DE/DX = 0.0 ! ! R40 R(17,18) 1.4808 -DE/DX = 0.0 ! ! R41 R(17,21) 1.0651 -DE/DX = 0.0 ! ! R42 R(18,19) 1.3941 -DE/DX = 0.0 ! ! R43 R(18,23) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.4725 -DE/DX = 0.0 ! ! A2 A(2,1,5) 106.8394 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.6506 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.774 -DE/DX = 0.0 ! ! A5 A(4,1,6) 111.0756 -DE/DX = 0.0 ! ! A6 A(4,1,17) 88.0387 -DE/DX = 0.0 ! ! A7 A(4,1,21) 101.5563 -DE/DX = 0.0 ! ! A8 A(5,1,6) 106.7553 -DE/DX = 0.0 ! ! A9 A(5,1,17) 158.6417 -DE/DX = 0.0 ! ! A10 A(5,1,21) 149.3638 -DE/DX = 0.0 ! ! A11 A(6,1,21) 56.5664 -DE/DX = 0.0 ! ! A12 A(1,2,9) 120.1366 -DE/DX = 0.0 ! ! A13 A(1,2,14) 116.6095 -DE/DX = 0.0 ! ! A14 A(1,2,18) 125.9833 -DE/DX = 0.0 ! ! A15 A(9,2,14) 119.1719 -DE/DX = 0.0 ! ! A16 A(9,2,21) 123.4566 -DE/DX = 0.0 ! ! A17 A(14,2,21) 83.0154 -DE/DX = 0.0 ! ! A18 A(18,2,21) 49.7859 -DE/DX = 0.0 ! ! A19 A(4,3,11) 120.1392 -DE/DX = 0.0 ! ! A20 A(4,3,13) 116.6065 -DE/DX = 0.0 ! ! A21 A(4,3,15) 125.9804 -DE/DX = 0.0 ! ! A22 A(11,3,13) 119.1725 -DE/DX = 0.0 ! ! A23 A(11,3,20) 123.4575 -DE/DX = 0.0 ! ! A24 A(13,3,20) 83.0112 -DE/DX = 0.0 ! ! A25 A(15,3,20) 49.7847 -DE/DX = 0.0 ! ! A26 A(1,4,3) 112.471 -DE/DX = 0.0 ! ! A27 A(1,4,7) 108.7746 -DE/DX = 0.0 ! ! A28 A(1,4,8) 111.0784 -DE/DX = 0.0 ! ! A29 A(1,4,16) 88.0475 -DE/DX = 0.0 ! ! A30 A(1,4,20) 101.5701 -DE/DX = 0.0 ! ! A31 A(3,4,7) 106.8401 -DE/DX = 0.0 ! ! A32 A(3,4,8) 110.6489 -DE/DX = 0.0 ! ! A33 A(7,4,8) 106.7544 -DE/DX = 0.0 ! ! A34 A(7,4,16) 158.6378 -DE/DX = 0.0 ! ! A35 A(7,4,20) 149.3491 -DE/DX = 0.0 ! ! A36 A(8,4,20) 56.5584 -DE/DX = 0.0 ! ! A37 A(2,9,10) 120.0304 -DE/DX = 0.0 ! ! A38 A(2,9,11) 118.8828 -DE/DX = 0.0 ! ! A39 A(10,9,11) 119.5 -DE/DX = 0.0 ! ! A40 A(10,9,17) 115.5629 -DE/DX = 0.0 ! ! A41 A(10,9,18) 85.8802 -DE/DX = 0.0 ! ! A42 A(11,9,17) 89.7309 -DE/DX = 0.0 ! ! A43 A(11,9,18) 99.0699 -DE/DX = 0.0 ! ! A44 A(3,11,9) 118.8828 -DE/DX = 0.0 ! ! A45 A(3,11,12) 120.0286 -DE/DX = 0.0 ! ! A46 A(9,11,12) 119.5015 -DE/DX = 0.0 ! ! A47 A(9,11,15) 99.0661 -DE/DX = 0.0 ! ! A48 A(9,11,16) 89.7319 -DE/DX = 0.0 ! ! A49 A(12,11,15) 85.8789 -DE/DX = 0.0 ! ! A50 A(12,11,16) 115.5601 -DE/DX = 0.0 ! ! A51 A(3,15,19) 111.5378 -DE/DX = 0.0 ! ! A52 A(3,15,22) 103.3087 -DE/DX = 0.0 ! ! A53 A(11,15,13) 43.2576 -DE/DX = 0.0 ! ! A54 A(11,15,19) 86.8044 -DE/DX = 0.0 ! ! A55 A(11,15,22) 107.8696 -DE/DX = 0.0 ! ! A56 A(13,15,19) 130.0605 -DE/DX = 0.0 ! ! A57 A(13,15,22) 82.5539 -DE/DX = 0.0 ! ! A58 A(16,15,19) 106.119 -DE/DX = 0.0 ! ! A59 A(16,15,22) 131.3513 -DE/DX = 0.0 ! ! A60 A(19,15,22) 122.5269 -DE/DX = 0.0 ! ! A61 A(3,16,8) 49.6219 -DE/DX = 0.0 ! ! A62 A(3,16,17) 107.6137 -DE/DX = 0.0 ! ! A63 A(4,16,11) 53.5717 -DE/DX = 0.0 ! ! A64 A(4,16,13) 48.4072 -DE/DX = 0.0 ! ! A65 A(4,16,15) 127.2616 -DE/DX = 0.0 ! ! A66 A(4,16,17) 91.9546 -DE/DX = 0.0 ! ! A67 A(8,16,11) 74.8541 -DE/DX = 0.0 ! ! A68 A(8,16,13) 55.319 -DE/DX = 0.0 ! ! A69 A(8,16,15) 140.1725 -DE/DX = 0.0 ! ! A70 A(8,16,17) 100.0747 -DE/DX = 0.0 ! ! A71 A(8,16,20) 54.0425 -DE/DX = 0.0 ! ! A72 A(11,16,13) 46.0726 -DE/DX = 0.0 ! ! A73 A(11,16,17) 90.2701 -DE/DX = 0.0 ! ! A74 A(11,16,20) 118.4817 -DE/DX = 0.0 ! ! A75 A(13,16,17) 131.5736 -DE/DX = 0.0 ! ! A76 A(13,16,20) 75.4432 -DE/DX = 0.0 ! ! A77 A(15,16,17) 108.1726 -DE/DX = 0.0 ! ! A78 A(15,16,20) 120.4961 -DE/DX = 0.0 ! ! A79 A(17,16,20) 126.9413 -DE/DX = 0.0 ! ! A80 A(1,17,9) 53.5696 -DE/DX = 0.0 ! ! A81 A(1,17,14) 48.4067 -DE/DX = 0.0 ! ! A82 A(1,17,16) 91.9592 -DE/DX = 0.0 ! ! A83 A(1,17,18) 127.2551 -DE/DX = 0.0 ! ! A84 A(2,17,6) 49.6181 -DE/DX = 0.0 ! ! A85 A(2,17,16) 107.6144 -DE/DX = 0.0 ! ! A86 A(6,17,9) 74.8501 -DE/DX = 0.0 ! ! A87 A(6,17,14) 55.3157 -DE/DX = 0.0 ! ! A88 A(6,17,16) 100.0835 -DE/DX = 0.0 ! ! A89 A(6,17,18) 140.1608 -DE/DX = 0.0 ! ! A90 A(6,17,21) 54.0384 -DE/DX = 0.0 ! ! A91 A(9,17,14) 46.0718 -DE/DX = 0.0 ! ! A92 A(9,17,16) 90.2671 -DE/DX = 0.0 ! ! A93 A(9,17,21) 118.4816 -DE/DX = 0.0 ! ! A94 A(14,17,16) 131.5737 -DE/DX = 0.0 ! ! A95 A(14,17,21) 75.4468 -DE/DX = 0.0 ! ! A96 A(16,17,18) 108.1728 -DE/DX = 0.0 ! ! A97 A(16,17,21) 126.9411 -DE/DX = 0.0 ! ! A98 A(18,17,21) 120.4982 -DE/DX = 0.0 ! ! A99 A(2,18,19) 111.5368 -DE/DX = 0.0 ! ! A100 A(2,18,23) 103.3062 -DE/DX = 0.0 ! ! A101 A(9,18,14) 43.2588 -DE/DX = 0.0 ! ! A102 A(9,18,19) 86.8012 -DE/DX = 0.0 ! ! A103 A(9,18,23) 107.8707 -DE/DX = 0.0 ! ! A104 A(14,18,19) 130.0585 -DE/DX = 0.0 ! ! A105 A(14,18,23) 82.5497 -DE/DX = 0.0 ! ! A106 A(17,18,19) 106.1181 -DE/DX = 0.0 ! ! A107 A(17,18,23) 131.3515 -DE/DX = 0.0 ! ! A108 A(19,18,23) 122.5276 -DE/DX = 0.0 ! ! A109 A(15,19,18) 110.7107 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -32.3824 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 170.5132 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) 66.2124 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 86.8982 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -70.2062 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) -174.5071 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -157.256 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 45.6396 -DE/DX = 0.0 ! ! D9 D(6,1,2,18) -58.6612 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0094 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 118.1558 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -124.6296 -DE/DX = 0.0 ! ! D13 D(2,1,4,16) -48.4048 -DE/DX = 0.0 ! ! D14 D(2,1,4,20) -66.2269 -DE/DX = 0.0 ! ! D15 D(5,1,4,3) -118.1367 -DE/DX = 0.0 ! ! D16 D(5,1,4,7) 0.0097 -DE/DX = 0.0 ! ! D17 D(5,1,4,8) 117.2243 -DE/DX = 0.0 ! ! D18 D(5,1,4,16) -166.5509 -DE/DX = 0.0 ! ! D19 D(5,1,4,20) 175.627 -DE/DX = 0.0 ! ! D20 D(6,1,4,3) 124.6496 -DE/DX = 0.0 ! ! D21 D(6,1,4,7) -117.204 -DE/DX = 0.0 ! ! D22 D(6,1,4,8) 0.0106 -DE/DX = 0.0 ! ! D23 D(6,1,4,16) 76.2353 -DE/DX = 0.0 ! ! D24 D(6,1,4,20) 58.4133 -DE/DX = 0.0 ! ! D25 D(17,1,4,3) 48.418 -DE/DX = 0.0 ! ! D26 D(17,1,4,7) 166.5644 -DE/DX = 0.0 ! ! D27 D(17,1,4,8) -76.221 -DE/DX = 0.0 ! ! D28 D(17,1,4,16) 0.0038 -DE/DX = 0.0 ! ! D29 D(17,1,4,20) -17.8182 -DE/DX = 0.0 ! ! D30 D(21,1,4,3) 66.2428 -DE/DX = 0.0 ! ! D31 D(21,1,4,7) -175.6108 -DE/DX = 0.0 ! ! D32 D(21,1,4,8) -58.3962 -DE/DX = 0.0 ! ! D33 D(21,1,4,16) 17.8286 -DE/DX = 0.0 ! ! D34 D(21,1,4,20) 0.0065 -DE/DX = 0.0 ! ! D35 D(4,1,17,9) -88.8933 -DE/DX = 0.0 ! ! D36 D(4,1,17,14) -149.0387 -DE/DX = 0.0 ! ! D37 D(4,1,17,16) -0.0077 -DE/DX = 0.0 ! ! D38 D(4,1,17,18) -114.7215 -DE/DX = 0.0 ! ! D39 D(5,1,17,9) 53.9165 -DE/DX = 0.0 ! ! D40 D(5,1,17,14) -6.2289 -DE/DX = 0.0 ! ! D41 D(5,1,17,16) 142.802 -DE/DX = 0.0 ! ! D42 D(5,1,17,18) 28.0883 -DE/DX = 0.0 ! ! D43 D(1,2,9,10) -160.019 -DE/DX = 0.0 ! ! D44 D(1,2,9,11) 34.4098 -DE/DX = 0.0 ! ! D45 D(14,2,9,10) -3.4956 -DE/DX = 0.0 ! ! D46 D(14,2,9,11) -169.0667 -DE/DX = 0.0 ! ! D47 D(21,2,9,10) 98.1557 -DE/DX = 0.0 ! ! D48 D(21,2,9,11) -67.4154 -DE/DX = 0.0 ! ! D49 D(1,2,18,19) -89.0731 -DE/DX = 0.0 ! ! D50 D(1,2,18,23) 137.5062 -DE/DX = 0.0 ! ! D51 D(21,2,18,19) -123.7318 -DE/DX = 0.0 ! ! D52 D(21,2,18,23) 102.8475 -DE/DX = 0.0 ! ! D53 D(17,2,21,1) 115.4094 -DE/DX = 0.0 ! ! D54 D(11,3,4,1) 32.3686 -DE/DX = 0.0 ! ! D55 D(11,3,4,7) -86.9122 -DE/DX = 0.0 ! ! D56 D(11,3,4,8) 157.2436 -DE/DX = 0.0 ! ! D57 D(13,3,4,1) -170.5263 -DE/DX = 0.0 ! ! D58 D(13,3,4,7) 70.1929 -DE/DX = 0.0 ! ! D59 D(13,3,4,8) -45.6513 -DE/DX = 0.0 ! ! D60 D(15,3,4,1) -66.2231 -DE/DX = 0.0 ! ! D61 D(15,3,4,7) 174.4961 -DE/DX = 0.0 ! ! D62 D(15,3,4,8) 58.6518 -DE/DX = 0.0 ! ! D63 D(4,3,11,9) -34.4086 -DE/DX = 0.0 ! ! D64 D(4,3,11,12) 160.0222 -DE/DX = 0.0 ! ! D65 D(13,3,11,9) 169.068 -DE/DX = 0.0 ! ! D66 D(13,3,11,12) 3.4988 -DE/DX = 0.0 ! ! D67 D(20,3,11,9) 67.4215 -DE/DX = 0.0 ! ! D68 D(20,3,11,12) -98.1477 -DE/DX = 0.0 ! ! D69 D(4,3,15,19) 89.0656 -DE/DX = 0.0 ! ! D70 D(4,3,15,22) -137.512 -DE/DX = 0.0 ! ! D71 D(20,3,15,19) 123.7331 -DE/DX = 0.0 ! ! D72 D(20,3,15,22) -102.8446 -DE/DX = 0.0 ! ! D73 D(1,4,16,11) 88.885 -DE/DX = 0.0 ! ! D74 D(1,4,16,13) 149.0301 -DE/DX = 0.0 ! ! D75 D(1,4,16,15) 114.7044 -DE/DX = 0.0 ! ! D76 D(1,4,16,17) -0.0077 -DE/DX = 0.0 ! ! D77 D(7,4,16,11) -53.9511 -DE/DX = 0.0 ! ! D78 D(7,4,16,13) 6.194 -DE/DX = 0.0 ! ! D79 D(7,4,16,15) -28.1317 -DE/DX = 0.0 ! ! D80 D(7,4,16,17) -142.8438 -DE/DX = 0.0 ! ! D81 D(16,4,20,3) 55.7576 -DE/DX = 0.0 ! ! D82 D(2,9,11,3) 0.0023 -DE/DX = 0.0 ! ! D83 D(2,9,11,12) 165.6488 -DE/DX = 0.0 ! ! D84 D(2,9,11,15) 75.2667 -DE/DX = 0.0 ! ! D85 D(2,9,11,16) 46.1049 -DE/DX = 0.0 ! ! D86 D(10,9,11,3) -165.6467 -DE/DX = 0.0 ! ! D87 D(10,9,11,12) -0.0002 -DE/DX = 0.0 ! ! D88 D(10,9,11,15) -90.3823 -DE/DX = 0.0 ! ! D89 D(10,9,11,16) -119.5441 -DE/DX = 0.0 ! ! D90 D(17,9,11,3) -46.1005 -DE/DX = 0.0 ! ! D91 D(17,9,11,12) 119.546 -DE/DX = 0.0 ! ! D92 D(17,9,11,15) 29.1638 -DE/DX = 0.0 ! ! D93 D(17,9,11,16) 0.002 -DE/DX = 0.0 ! ! D94 D(18,9,11,3) -75.2612 -DE/DX = 0.0 ! ! D95 D(18,9,11,12) 90.3853 -DE/DX = 0.0 ! ! D96 D(18,9,11,15) 0.0032 -DE/DX = 0.0 ! ! D97 D(18,9,11,16) -29.1586 -DE/DX = 0.0 ! ! D98 D(10,9,17,1) -144.836 -DE/DX = 0.0 ! ! D99 D(10,9,17,6) -136.6969 -DE/DX = 0.0 ! ! D100 D(10,9,17,14) -80.598 -DE/DX = 0.0 ! ! D101 D(10,9,17,16) 122.926 -DE/DX = 0.0 ! ! D102 D(10,9,17,21) -103.7373 -DE/DX = 0.0 ! ! D103 D(11,9,17,1) 92.2338 -DE/DX = 0.0 ! ! D104 D(11,9,17,6) 100.373 -DE/DX = 0.0 ! ! D105 D(11,9,17,14) 156.4719 -DE/DX = 0.0 ! ! D106 D(11,9,17,16) -0.0041 -DE/DX = 0.0 ! ! D107 D(11,9,17,21) 133.3326 -DE/DX = 0.0 ! ! D108 D(10,9,18,14) -95.5629 -DE/DX = 0.0 ! ! D109 D(10,9,18,19) 84.8728 -DE/DX = 0.0 ! ! D110 D(10,9,18,23) -38.3453 -DE/DX = 0.0 ! ! D111 D(11,9,18,14) 145.1982 -DE/DX = 0.0 ! ! D112 D(11,9,18,19) -34.3662 -DE/DX = 0.0 ! ! D113 D(11,9,18,23) -157.5842 -DE/DX = 0.0 ! ! D114 D(9,11,15,13) -145.1986 -DE/DX = 0.0 ! ! D115 D(9,11,15,19) 34.3576 -DE/DX = 0.0 ! ! D116 D(9,11,15,22) 157.5758 -DE/DX = 0.0 ! ! D117 D(12,11,15,13) 95.5613 -DE/DX = 0.0 ! ! D118 D(12,11,15,19) -84.8826 -DE/DX = 0.0 ! ! D119 D(12,11,15,22) 38.3356 -DE/DX = 0.0 ! ! D120 D(9,11,16,4) -92.2342 -DE/DX = 0.0 ! ! D121 D(9,11,16,8) -100.3712 -DE/DX = 0.0 ! ! D122 D(9,11,16,13) -156.4712 -DE/DX = 0.0 ! ! D123 D(9,11,16,17) -0.0041 -DE/DX = 0.0 ! ! D124 D(9,11,16,20) -133.3434 -DE/DX = 0.0 ! ! D125 D(12,11,16,4) 144.8343 -DE/DX = 0.0 ! ! D126 D(12,11,16,8) 136.6973 -DE/DX = 0.0 ! ! D127 D(12,11,16,13) 80.5973 -DE/DX = 0.0 ! ! D128 D(12,11,16,17) -122.9357 -DE/DX = 0.0 ! ! D129 D(12,11,16,20) 103.7251 -DE/DX = 0.0 ! ! D130 D(3,13,15,16) -54.3084 -DE/DX = 0.0 ! ! D131 D(2,14,17,18) -113.0787 -DE/DX = 0.0 ! ! D132 D(19,15,16,4) -102.1338 -DE/DX = 0.0 ! ! D133 D(19,15,16,8) -127.914 -DE/DX = 0.0 ! ! D134 D(19,15,16,17) 5.0129 -DE/DX = 0.0 ! ! D135 D(19,15,16,20) 163.0502 -DE/DX = 0.0 ! ! D136 D(22,15,16,4) 77.2521 -DE/DX = 0.0 ! ! D137 D(22,15,16,8) 51.4719 -DE/DX = 0.0 ! ! D138 D(22,15,16,17) -175.6012 -DE/DX = 0.0 ! ! D139 D(22,15,16,20) -17.5639 -DE/DX = 0.0 ! ! D140 D(3,15,19,18) -64.8108 -DE/DX = 0.0 ! ! D141 D(11,15,19,18) -78.648 -DE/DX = 0.0 ! ! D142 D(13,15,19,18) -78.2506 -DE/DX = 0.0 ! ! D143 D(16,15,19,18) -8.3969 -DE/DX = 0.0 ! ! D144 D(22,15,19,18) 172.1499 -DE/DX = 0.0 ! ! D145 D(3,16,17,1) -29.5524 -DE/DX = 0.0 ! ! D146 D(3,16,17,2) 0.0053 -DE/DX = 0.0 ! ! D147 D(3,16,17,6) -50.6523 -DE/DX = 0.0 ! ! D148 D(3,16,17,9) 24.0034 -DE/DX = 0.0 ! ! D149 D(3,16,17,14) 1.4062 -DE/DX = 0.0 ! ! D150 D(3,16,17,18) 100.8948 -DE/DX = 0.0 ! ! D151 D(3,16,17,21) -102.8783 -DE/DX = 0.0 ! ! D152 D(4,16,17,1) 0.0043 -DE/DX = 0.0 ! ! D153 D(4,16,17,2) 29.562 -DE/DX = 0.0 ! ! D154 D(4,16,17,6) -21.0956 -DE/DX = 0.0 ! ! D155 D(4,16,17,9) 53.5601 -DE/DX = 0.0 ! ! D156 D(4,16,17,14) 30.9629 -DE/DX = 0.0 ! ! D157 D(4,16,17,18) 130.4515 -DE/DX = 0.0 ! ! D158 D(4,16,17,21) -73.3216 -DE/DX = 0.0 ! ! D159 D(8,16,17,1) 21.1069 -DE/DX = 0.0 ! ! D160 D(8,16,17,2) 50.6646 -DE/DX = 0.0 ! ! D161 D(8,16,17,6) 0.007 -DE/DX = 0.0 ! ! D162 D(8,16,17,9) 74.6627 -DE/DX = 0.0 ! ! D163 D(8,16,17,14) 52.0655 -DE/DX = 0.0 ! ! D164 D(8,16,17,18) 151.5541 -DE/DX = 0.0 ! ! D165 D(8,16,17,21) -52.219 -DE/DX = 0.0 ! ! D166 D(11,16,17,1) -53.5537 -DE/DX = 0.0 ! ! D167 D(11,16,17,2) -23.996 -DE/DX = 0.0 ! ! D168 D(11,16,17,6) -74.6536 -DE/DX = 0.0 ! ! D169 D(11,16,17,9) 0.0021 -DE/DX = 0.0 ! ! D170 D(11,16,17,14) -22.5951 -DE/DX = 0.0 ! ! D171 D(11,16,17,18) 76.8935 -DE/DX = 0.0 ! ! D172 D(11,16,17,21) -126.8796 -DE/DX = 0.0 ! ! D173 D(13,16,17,1) -30.9476 -DE/DX = 0.0 ! ! D174 D(13,16,17,2) -1.3899 -DE/DX = 0.0 ! ! D175 D(13,16,17,6) -52.0475 -DE/DX = 0.0 ! ! D176 D(13,16,17,9) 22.6082 -DE/DX = 0.0 ! ! D177 D(13,16,17,14) 0.011 -DE/DX = 0.0 ! ! D178 D(13,16,17,18) 99.4996 -DE/DX = 0.0 ! ! D179 D(13,16,17,21) -104.2735 -DE/DX = 0.0 ! ! D180 D(15,16,17,1) -130.4479 -DE/DX = 0.0 ! ! D181 D(15,16,17,2) -100.8902 -DE/DX = 0.0 ! ! D182 D(15,16,17,6) -151.5478 -DE/DX = 0.0 ! ! D183 D(15,16,17,9) -76.8921 -DE/DX = 0.0 ! ! D184 D(15,16,17,14) -99.4893 -DE/DX = 0.0 ! ! D185 D(15,16,17,18) -0.0007 -DE/DX = 0.0 ! ! D186 D(15,16,17,21) 156.2262 -DE/DX = 0.0 ! ! D187 D(20,16,17,1) 73.3311 -DE/DX = 0.0 ! ! D188 D(20,16,17,2) 102.8887 -DE/DX = 0.0 ! ! D189 D(20,16,17,6) 52.2312 -DE/DX = 0.0 ! ! D190 D(20,16,17,9) 126.8869 -DE/DX = 0.0 ! ! D191 D(20,16,17,14) 104.2896 -DE/DX = 0.0 ! ! D192 D(20,16,17,18) -156.2217 -DE/DX = 0.0 ! ! D193 D(20,16,17,21) 0.0051 -DE/DX = 0.0 ! ! D194 D(1,17,18,19) 102.1377 -DE/DX = 0.0 ! ! D195 D(1,17,18,23) -77.2483 -DE/DX = 0.0 ! ! D196 D(6,17,18,19) 127.9165 -DE/DX = 0.0 ! ! D197 D(6,17,18,23) -51.4694 -DE/DX = 0.0 ! ! D198 D(16,17,18,19) -5.0118 -DE/DX = 0.0 ! ! D199 D(16,17,18,23) 175.6023 -DE/DX = 0.0 ! ! D200 D(21,17,18,19) -163.0538 -DE/DX = 0.0 ! ! D201 D(21,17,18,23) 17.5603 -DE/DX = 0.0 ! ! D202 D(2,18,19,15) 64.8143 -DE/DX = 0.0 ! ! D203 D(9,18,19,15) 78.6481 -DE/DX = 0.0 ! ! D204 D(14,18,19,15) 78.2581 -DE/DX = 0.0 ! ! D205 D(17,18,19,15) 8.3963 -DE/DX = 0.0 ! ! D206 D(23,18,19,15) -172.1504 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377815 0.780111 -0.523050 2 6 0 -1.253924 1.360179 0.315860 3 6 0 -1.253938 -1.360218 0.315752 4 6 0 -2.377756 -0.780077 -0.523227 5 1 0 -3.307943 1.129213 -0.086963 6 1 0 -2.340914 1.169196 -1.531649 7 1 0 -3.307928 -1.129358 -0.087378 8 1 0 -2.340640 -1.168982 -1.531892 9 6 0 -0.817337 0.698027 1.433859 10 1 0 -0.273008 1.225959 2.191869 11 6 0 -0.817368 -0.698168 1.433810 12 1 0 -0.273068 -1.226201 2.191771 13 1 0 -1.093262 -2.419322 0.238313 14 1 0 -1.093180 2.419284 0.238490 15 6 0 1.455853 -1.146893 -0.221724 16 6 0 0.345350 -0.685120 -1.085589 17 6 0 0.345310 0.685058 -1.085625 18 6 0 1.455793 1.146953 -0.221757 19 8 0 2.002662 0.000060 0.351905 20 1 0 -0.058754 -1.325266 -1.834806 21 1 0 -0.058894 1.325129 -1.834831 22 8 0 1.868901 -2.239914 0.012660 23 8 0 1.868761 2.240008 0.012587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517689 0.000000 3 C 2.558847 2.720397 0.000000 4 C 1.560188 2.558859 1.517701 0.000000 5 H 1.084980 2.105850 3.252443 2.168170 0.000000 6 H 1.081675 2.152048 3.315470 2.194980 1.738925 7 H 2.168177 3.252588 2.105869 1.084980 2.258571 8 H 2.195019 3.315388 2.152041 1.081679 2.881874 9 C 2.504261 1.370757 2.382678 2.906869 2.949905 10 H 3.464070 2.121231 3.342207 3.978177 3.796481 11 C 2.906820 2.382685 1.370751 2.504299 3.443114 12 H 3.978128 3.342227 2.121206 3.464095 4.466662 13 H 3.530740 3.783709 1.074018 2.217429 4.195559 14 H 2.217458 1.074024 3.783708 3.530759 2.583675 15 C 4.301297 3.730589 2.770804 3.862903 5.281342 16 C 3.143084 2.950421 2.230972 2.782189 4.199477 17 C 2.782254 2.231031 2.950357 3.142929 3.813248 18 C 3.862888 2.770751 3.730612 4.301212 4.765676 19 O 4.534601 3.529387 3.529463 4.534593 5.447028 20 H 3.395786 3.642171 2.460607 2.719419 4.431326 21 H 2.719413 2.460650 3.642008 3.395485 3.694556 22 O 5.238524 4.775420 3.258505 4.522432 6.177431 23 O 4.522346 3.258410 4.775436 5.238408 5.295474 6 7 8 9 10 6 H 0.000000 7 H 2.881733 0.000000 8 H 2.338178 1.738918 0.000000 9 C 3.367124 3.443333 3.821237 0.000000 10 H 4.259583 4.466903 4.886434 1.072187 0.000000 11 C 3.821281 2.950055 3.367107 1.396195 2.138515 12 H 4.886489 3.796613 4.259553 2.138531 2.452160 13 H 4.191284 2.583569 2.500585 3.350124 4.216310 14 H 2.500590 4.195731 4.191189 2.113699 2.431542 15 C 4.636336 4.765707 4.016265 3.363343 3.800634 16 C 3.294461 3.813163 2.765475 3.100412 3.843998 17 C 2.765705 4.199375 3.294077 2.774836 3.378884 18 C 4.016378 5.281353 4.636045 2.847757 2.969947 19 O 4.876608 5.447102 4.876435 3.100029 3.172849 20 H 3.394481 3.694458 2.307203 3.918333 4.771663 21 H 2.307347 4.431063 3.393925 3.413624 4.033608 22 O 5.632891 5.295555 4.610073 4.226959 4.620498 23 O 4.610061 6.177437 5.632556 3.407762 3.219432 11 12 13 14 15 11 C 0.000000 12 H 1.072188 0.000000 13 H 2.113694 2.431513 0.000000 14 H 3.350130 4.216331 4.838606 0.000000 15 C 2.847750 2.969918 2.885948 4.407605 0.000000 16 C 2.774789 3.378801 2.613384 3.668771 1.480782 17 C 3.100433 3.844038 3.668716 2.613441 2.309908 18 C 3.363426 3.800781 4.407682 2.885813 2.293846 19 O 3.100098 3.172975 3.930783 3.930616 1.394113 20 H 3.413590 4.033493 2.562223 4.403436 2.219884 21 H 3.918294 4.771654 4.403267 2.562339 3.317750 22 O 3.407740 3.219343 2.976158 5.525672 1.191738 23 O 4.227061 4.620701 5.525748 2.975948 3.420014 16 17 18 19 20 16 C 0.000000 17 C 1.370178 0.000000 18 C 2.309931 1.480806 0.000000 19 O 2.298378 2.298376 1.394101 0.000000 20 H 1.065088 2.183104 3.317777 3.284453 0.000000 21 H 2.183089 1.065073 2.219917 3.284454 2.650395 22 O 2.438184 3.476064 3.420011 2.269463 2.822333 23 O 3.476082 2.438205 1.191734 2.269457 4.454139 21 22 23 21 H 0.000000 22 O 4.454116 0.000000 23 O 2.822377 4.479922 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377815 0.780111 -0.523050 2 6 0 -1.253924 1.360179 0.315860 3 6 0 -1.253938 -1.360218 0.315752 4 6 0 -2.377756 -0.780077 -0.523227 5 1 0 -3.307943 1.129213 -0.086963 6 1 0 -2.340914 1.169196 -1.531649 7 1 0 -3.307928 -1.129358 -0.087378 8 1 0 -2.340640 -1.168982 -1.531892 9 6 0 -0.817337 0.698027 1.433859 10 1 0 -0.273008 1.225959 2.191869 11 6 0 -0.817368 -0.698168 1.433810 12 1 0 -0.273068 -1.226201 2.191771 13 1 0 -1.093262 -2.419322 0.238313 14 1 0 -1.093180 2.419284 0.238490 15 6 0 1.455853 -1.146893 -0.221724 16 6 0 0.345350 -0.685120 -1.085589 17 6 0 0.345310 0.685058 -1.085625 18 6 0 1.455793 1.146953 -0.221757 19 8 0 2.002662 0.000060 0.351905 20 1 0 -0.058754 -1.325266 -1.834806 21 1 0 -0.058894 1.325129 -1.834831 22 8 0 1.868901 -2.239914 0.012660 23 8 0 1.868761 2.240008 0.012587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366131 0.8949673 0.6725047 1|1|UNPC-CHWS-262|FOpt|RHF|3-21G|C10H10O3|ALF10|12-Mar-2013|0||# freq hf/3-21g opt=noeigen||Title Card Required||0,1|C,-2.377815,0.780111,-0 .52305|C,-1.253924,1.360179,0.31586|C,-1.253938,-1.360218,0.315752|C,- 2.377756,-0.780077,-0.523227|H,-3.307943,1.129213,-0.086963|H,-2.34091 4,1.169196,-1.531649|H,-3.307928,-1.129358,-0.087378|H,-2.34064,-1.168 982,-1.531892|C,-0.817337,0.698027,1.433859|H,-0.273008,1.225959,2.191 869|C,-0.817368,-0.698168,1.43381|H,-0.273068,-1.226201,2.191771|H,-1. 093262,-2.419322,0.238313|H,-1.09318,2.419284,0.23849|C,1.455853,-1.14 6893,-0.221724|C,0.34535,-0.68512,-1.085589|C,0.34531,0.685058,-1.0856 25|C,1.455793,1.146953,-0.221757|O,2.002662,0.00006,0.351905|H,-0.0587 54,-1.325266,-1.834806|H,-0.058894,1.325129,-1.834831|O,1.868901,-2.23 9914,0.01266|O,1.868761,2.240008,0.012587||Version=EM64W-G09RevC.01|St ate=1-A|HF=-605.6103682|RMSD=4.430e-009|RMSF=5.746e-006|Dipole=-2.4866 297,-0.0001248,-0.8912962|Quadrupole=-3.385278,-3.3638242,6.7491022,0. 0000214,-0.3710624,0.0003629|PG=C01 [X(C10H10O3)]||@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 15:01:25 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\alf10\3rdyearlab\Mod 3\DielsAlder\Transition\Maleic_Anhydride_TS_ALF_freq.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.377815,0.780111,-0.52305 C,0,-1.253924,1.360179,0.31586 C,0,-1.253938,-1.360218,0.315752 C,0,-2.377756,-0.780077,-0.523227 H,0,-3.307943,1.129213,-0.086963 H,0,-2.340914,1.169196,-1.531649 H,0,-3.307928,-1.129358,-0.087378 H,0,-2.34064,-1.168982,-1.531892 C,0,-0.817337,0.698027,1.433859 H,0,-0.273008,1.225959,2.191869 C,0,-0.817368,-0.698168,1.43381 H,0,-0.273068,-1.226201,2.191771 H,0,-1.093262,-2.419322,0.238313 H,0,-1.09318,2.419284,0.23849 C,0,1.455853,-1.146893,-0.221724 C,0,0.34535,-0.68512,-1.085589 C,0,0.34531,0.685058,-1.085625 C,0,1.455793,1.146953,-0.221757 O,0,2.002662,0.00006,0.351905 H,0,-0.058754,-1.325266,-1.834806 H,0,-0.058894,1.325129,-1.834831 O,0,1.868901,-2.239914,0.01266 O,0,1.868761,2.240008,0.012587 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5602 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.085 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(1,17) 2.7823 calculate D2E/DX2 analytically ! ! R6 R(1,21) 2.7194 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.3708 calculate D2E/DX2 analytically ! ! R8 R(2,14) 1.074 calculate D2E/DX2 analytically ! ! R9 R(2,17) 2.231 calculate D2E/DX2 analytically ! ! R10 R(2,18) 2.7708 calculate D2E/DX2 analytically ! ! R11 R(2,21) 2.4606 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.5177 calculate D2E/DX2 analytically ! ! R13 R(3,11) 1.3708 calculate D2E/DX2 analytically ! ! R14 R(3,13) 1.074 calculate D2E/DX2 analytically ! ! R15 R(3,15) 2.7708 calculate D2E/DX2 analytically ! ! R16 R(3,16) 2.231 calculate D2E/DX2 analytically ! ! R17 R(3,20) 2.4606 calculate D2E/DX2 analytically ! ! R18 R(4,7) 1.085 calculate D2E/DX2 analytically ! ! R19 R(4,8) 1.0817 calculate D2E/DX2 analytically ! ! R20 R(4,16) 2.7822 calculate D2E/DX2 analytically ! ! R21 R(4,20) 2.7194 calculate D2E/DX2 analytically ! ! R22 R(6,17) 2.7657 calculate D2E/DX2 analytically ! ! R23 R(8,16) 2.7655 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0722 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.3962 calculate D2E/DX2 analytically ! ! R26 R(9,17) 2.7748 calculate D2E/DX2 analytically ! ! R27 R(9,18) 2.8478 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R29 R(11,15) 2.8478 calculate D2E/DX2 analytically ! ! R30 R(11,16) 2.7748 calculate D2E/DX2 analytically ! ! R31 R(13,15) 2.8859 calculate D2E/DX2 analytically ! ! R32 R(13,16) 2.6134 calculate D2E/DX2 analytically ! ! R33 R(14,17) 2.6134 calculate D2E/DX2 analytically ! ! R34 R(14,18) 2.8858 calculate D2E/DX2 analytically ! ! R35 R(15,16) 1.4808 calculate D2E/DX2 analytically ! ! R36 R(15,19) 1.3941 calculate D2E/DX2 analytically ! ! R37 R(15,22) 1.1917 calculate D2E/DX2 analytically ! ! R38 R(16,17) 1.3702 calculate D2E/DX2 analytically ! ! R39 R(16,20) 1.0651 calculate D2E/DX2 analytically ! ! R40 R(17,18) 1.4808 calculate D2E/DX2 analytically ! ! R41 R(17,21) 1.0651 calculate D2E/DX2 analytically ! ! R42 R(18,19) 1.3941 calculate D2E/DX2 analytically ! ! R43 R(18,23) 1.1917 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.4725 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 106.8394 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 110.6506 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 108.774 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 111.0756 calculate D2E/DX2 analytically ! ! A6 A(4,1,17) 88.0387 calculate D2E/DX2 analytically ! ! A7 A(4,1,21) 101.5563 calculate D2E/DX2 analytically ! ! A8 A(5,1,6) 106.7553 calculate D2E/DX2 analytically ! ! A9 A(5,1,17) 158.6417 calculate D2E/DX2 analytically ! ! A10 A(5,1,21) 149.3638 calculate D2E/DX2 analytically ! ! A11 A(6,1,21) 56.5664 calculate D2E/DX2 analytically ! ! A12 A(1,2,9) 120.1366 calculate D2E/DX2 analytically ! ! A13 A(1,2,14) 116.6095 calculate D2E/DX2 analytically ! ! A14 A(1,2,18) 125.9833 calculate D2E/DX2 analytically ! ! A15 A(9,2,14) 119.1719 calculate D2E/DX2 analytically ! ! A16 A(9,2,21) 123.4566 calculate D2E/DX2 analytically ! ! A17 A(14,2,21) 83.0154 calculate D2E/DX2 analytically ! ! A18 A(18,2,21) 49.7859 calculate D2E/DX2 analytically ! ! A19 A(4,3,11) 120.1392 calculate D2E/DX2 analytically ! ! A20 A(4,3,13) 116.6065 calculate D2E/DX2 analytically ! ! A21 A(4,3,15) 125.9804 calculate D2E/DX2 analytically ! ! A22 A(11,3,13) 119.1725 calculate D2E/DX2 analytically ! ! A23 A(11,3,20) 123.4575 calculate D2E/DX2 analytically ! ! A24 A(13,3,20) 83.0112 calculate D2E/DX2 analytically ! ! A25 A(15,3,20) 49.7847 calculate D2E/DX2 analytically ! ! A26 A(1,4,3) 112.471 calculate D2E/DX2 analytically ! ! A27 A(1,4,7) 108.7746 calculate D2E/DX2 analytically ! ! A28 A(1,4,8) 111.0784 calculate D2E/DX2 analytically ! ! A29 A(1,4,16) 88.0475 calculate D2E/DX2 analytically ! ! A30 A(1,4,20) 101.5701 calculate D2E/DX2 analytically ! ! A31 A(3,4,7) 106.8401 calculate D2E/DX2 analytically ! ! A32 A(3,4,8) 110.6489 calculate D2E/DX2 analytically ! ! A33 A(7,4,8) 106.7544 calculate D2E/DX2 analytically ! ! A34 A(7,4,16) 158.6378 calculate D2E/DX2 analytically ! ! A35 A(7,4,20) 149.3491 calculate D2E/DX2 analytically ! ! A36 A(8,4,20) 56.5584 calculate D2E/DX2 analytically ! ! A37 A(2,9,10) 120.0304 calculate D2E/DX2 analytically ! ! A38 A(2,9,11) 118.8828 calculate D2E/DX2 analytically ! ! A39 A(10,9,11) 119.5 calculate D2E/DX2 analytically ! ! A40 A(10,9,17) 115.5629 calculate D2E/DX2 analytically ! ! A41 A(10,9,18) 85.8802 calculate D2E/DX2 analytically ! ! A42 A(11,9,17) 89.7309 calculate D2E/DX2 analytically ! ! A43 A(11,9,18) 99.0699 calculate D2E/DX2 analytically ! ! A44 A(3,11,9) 118.8828 calculate D2E/DX2 analytically ! ! A45 A(3,11,12) 120.0286 calculate D2E/DX2 analytically ! ! A46 A(9,11,12) 119.5015 calculate D2E/DX2 analytically ! ! A47 A(9,11,15) 99.0661 calculate D2E/DX2 analytically ! ! A48 A(9,11,16) 89.7319 calculate D2E/DX2 analytically ! ! A49 A(12,11,15) 85.8789 calculate D2E/DX2 analytically ! ! A50 A(12,11,16) 115.5601 calculate D2E/DX2 analytically ! ! A51 A(3,15,19) 111.5378 calculate D2E/DX2 analytically ! ! A52 A(3,15,22) 103.3087 calculate D2E/DX2 analytically ! ! A53 A(11,15,13) 43.2576 calculate D2E/DX2 analytically ! ! A54 A(11,15,19) 86.8044 calculate D2E/DX2 analytically ! ! A55 A(11,15,22) 107.8696 calculate D2E/DX2 analytically ! ! A56 A(13,15,19) 130.0605 calculate D2E/DX2 analytically ! ! A57 A(13,15,22) 82.5539 calculate D2E/DX2 analytically ! ! A58 A(16,15,19) 106.119 calculate D2E/DX2 analytically ! ! A59 A(16,15,22) 131.3513 calculate D2E/DX2 analytically ! ! A60 A(19,15,22) 122.5269 calculate D2E/DX2 analytically ! ! A61 A(3,16,8) 49.6219 calculate D2E/DX2 analytically ! ! A62 A(3,16,17) 107.6137 calculate D2E/DX2 analytically ! ! A63 A(4,16,11) 53.5717 calculate D2E/DX2 analytically ! ! A64 A(4,16,13) 48.4072 calculate D2E/DX2 analytically ! ! A65 A(4,16,15) 127.2616 calculate D2E/DX2 analytically ! ! A66 A(4,16,17) 91.9546 calculate D2E/DX2 analytically ! ! A67 A(8,16,11) 74.8541 calculate D2E/DX2 analytically ! ! A68 A(8,16,13) 55.319 calculate D2E/DX2 analytically ! ! A69 A(8,16,15) 140.1725 calculate D2E/DX2 analytically ! ! A70 A(8,16,17) 100.0747 calculate D2E/DX2 analytically ! ! A71 A(8,16,20) 54.0425 calculate D2E/DX2 analytically ! ! A72 A(11,16,13) 46.0726 calculate D2E/DX2 analytically ! ! A73 A(11,16,17) 90.2701 calculate D2E/DX2 analytically ! ! A74 A(11,16,20) 118.4817 calculate D2E/DX2 analytically ! ! A75 A(13,16,17) 131.5736 calculate D2E/DX2 analytically ! ! A76 A(13,16,20) 75.4432 calculate D2E/DX2 analytically ! ! A77 A(15,16,17) 108.1726 calculate D2E/DX2 analytically ! ! A78 A(15,16,20) 120.4961 calculate D2E/DX2 analytically ! ! A79 A(17,16,20) 126.9413 calculate D2E/DX2 analytically ! ! A80 A(1,17,9) 53.5696 calculate D2E/DX2 analytically ! ! A81 A(1,17,14) 48.4067 calculate D2E/DX2 analytically ! ! A82 A(1,17,16) 91.9592 calculate D2E/DX2 analytically ! ! A83 A(1,17,18) 127.2551 calculate D2E/DX2 analytically ! ! A84 A(2,17,6) 49.6181 calculate D2E/DX2 analytically ! ! A85 A(2,17,16) 107.6144 calculate D2E/DX2 analytically ! ! A86 A(6,17,9) 74.8501 calculate D2E/DX2 analytically ! ! A87 A(6,17,14) 55.3157 calculate D2E/DX2 analytically ! ! A88 A(6,17,16) 100.0835 calculate D2E/DX2 analytically ! ! A89 A(6,17,18) 140.1608 calculate D2E/DX2 analytically ! ! A90 A(6,17,21) 54.0384 calculate D2E/DX2 analytically ! ! A91 A(9,17,14) 46.0718 calculate D2E/DX2 analytically ! ! A92 A(9,17,16) 90.2671 calculate D2E/DX2 analytically ! ! A93 A(9,17,21) 118.4816 calculate D2E/DX2 analytically ! ! A94 A(14,17,16) 131.5737 calculate D2E/DX2 analytically ! ! A95 A(14,17,21) 75.4468 calculate D2E/DX2 analytically ! ! A96 A(16,17,18) 108.1728 calculate D2E/DX2 analytically ! ! A97 A(16,17,21) 126.9411 calculate D2E/DX2 analytically ! ! A98 A(18,17,21) 120.4982 calculate D2E/DX2 analytically ! ! A99 A(2,18,19) 111.5368 calculate D2E/DX2 analytically ! ! A100 A(2,18,23) 103.3062 calculate D2E/DX2 analytically ! ! A101 A(9,18,14) 43.2588 calculate D2E/DX2 analytically ! ! A102 A(9,18,19) 86.8012 calculate D2E/DX2 analytically ! ! A103 A(9,18,23) 107.8707 calculate D2E/DX2 analytically ! ! A104 A(14,18,19) 130.0585 calculate D2E/DX2 analytically ! ! A105 A(14,18,23) 82.5497 calculate D2E/DX2 analytically ! ! A106 A(17,18,19) 106.1181 calculate D2E/DX2 analytically ! ! A107 A(17,18,23) 131.3515 calculate D2E/DX2 analytically ! ! A108 A(19,18,23) 122.5276 calculate D2E/DX2 analytically ! ! A109 A(15,19,18) 110.7107 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -32.3824 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 170.5132 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,18) 66.2124 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 86.8982 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -70.2062 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,18) -174.5071 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) -157.256 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 45.6396 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,18) -58.6612 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0094 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 118.1558 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -124.6296 calculate D2E/DX2 analytically ! ! D13 D(2,1,4,16) -48.4048 calculate D2E/DX2 analytically ! ! D14 D(2,1,4,20) -66.2269 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,3) -118.1367 calculate D2E/DX2 analytically ! ! D16 D(5,1,4,7) 0.0097 calculate D2E/DX2 analytically ! ! D17 D(5,1,4,8) 117.2243 calculate D2E/DX2 analytically ! ! D18 D(5,1,4,16) -166.5509 calculate D2E/DX2 analytically ! ! D19 D(5,1,4,20) 175.627 calculate D2E/DX2 analytically ! ! D20 D(6,1,4,3) 124.6496 calculate D2E/DX2 analytically ! ! D21 D(6,1,4,7) -117.204 calculate D2E/DX2 analytically ! ! D22 D(6,1,4,8) 0.0106 calculate D2E/DX2 analytically ! ! D23 D(6,1,4,16) 76.2353 calculate D2E/DX2 analytically ! ! D24 D(6,1,4,20) 58.4133 calculate D2E/DX2 analytically ! ! D25 D(17,1,4,3) 48.418 calculate D2E/DX2 analytically ! ! D26 D(17,1,4,7) 166.5644 calculate D2E/DX2 analytically ! ! D27 D(17,1,4,8) -76.221 calculate D2E/DX2 analytically ! ! D28 D(17,1,4,16) 0.0038 calculate D2E/DX2 analytically ! ! D29 D(17,1,4,20) -17.8182 calculate D2E/DX2 analytically ! ! D30 D(21,1,4,3) 66.2428 calculate D2E/DX2 analytically ! ! D31 D(21,1,4,7) -175.6108 calculate D2E/DX2 analytically ! ! D32 D(21,1,4,8) -58.3962 calculate D2E/DX2 analytically ! ! D33 D(21,1,4,16) 17.8286 calculate D2E/DX2 analytically ! ! D34 D(21,1,4,20) 0.0065 calculate D2E/DX2 analytically ! ! D35 D(4,1,17,9) -88.8933 calculate D2E/DX2 analytically ! ! D36 D(4,1,17,14) -149.0387 calculate D2E/DX2 analytically ! ! D37 D(4,1,17,16) -0.0077 calculate D2E/DX2 analytically ! ! D38 D(4,1,17,18) -114.7215 calculate D2E/DX2 analytically ! ! D39 D(5,1,17,9) 53.9165 calculate D2E/DX2 analytically ! ! D40 D(5,1,17,14) -6.2289 calculate D2E/DX2 analytically ! ! D41 D(5,1,17,16) 142.802 calculate D2E/DX2 analytically ! ! D42 D(5,1,17,18) 28.0883 calculate D2E/DX2 analytically ! ! D43 D(1,2,9,10) -160.019 calculate D2E/DX2 analytically ! ! D44 D(1,2,9,11) 34.4098 calculate D2E/DX2 analytically ! ! D45 D(14,2,9,10) -3.4956 calculate D2E/DX2 analytically ! ! D46 D(14,2,9,11) -169.0667 calculate D2E/DX2 analytically ! ! D47 D(21,2,9,10) 98.1557 calculate D2E/DX2 analytically ! ! D48 D(21,2,9,11) -67.4154 calculate D2E/DX2 analytically ! ! D49 D(1,2,18,19) -89.0731 calculate D2E/DX2 analytically ! ! D50 D(1,2,18,23) 137.5062 calculate D2E/DX2 analytically ! ! D51 D(21,2,18,19) -123.7318 calculate D2E/DX2 analytically ! ! D52 D(21,2,18,23) 102.8475 calculate D2E/DX2 analytically ! ! D53 D(17,2,21,1) 115.4094 calculate D2E/DX2 analytically ! ! D54 D(11,3,4,1) 32.3686 calculate D2E/DX2 analytically ! ! D55 D(11,3,4,7) -86.9122 calculate D2E/DX2 analytically ! ! D56 D(11,3,4,8) 157.2436 calculate D2E/DX2 analytically ! ! D57 D(13,3,4,1) -170.5263 calculate D2E/DX2 analytically ! ! D58 D(13,3,4,7) 70.1929 calculate D2E/DX2 analytically ! ! D59 D(13,3,4,8) -45.6513 calculate D2E/DX2 analytically ! ! D60 D(15,3,4,1) -66.2231 calculate D2E/DX2 analytically ! ! D61 D(15,3,4,7) 174.4961 calculate D2E/DX2 analytically ! ! D62 D(15,3,4,8) 58.6518 calculate D2E/DX2 analytically ! ! D63 D(4,3,11,9) -34.4086 calculate D2E/DX2 analytically ! ! D64 D(4,3,11,12) 160.0222 calculate D2E/DX2 analytically ! ! D65 D(13,3,11,9) 169.068 calculate D2E/DX2 analytically ! ! D66 D(13,3,11,12) 3.4988 calculate D2E/DX2 analytically ! ! D67 D(20,3,11,9) 67.4215 calculate D2E/DX2 analytically ! ! D68 D(20,3,11,12) -98.1477 calculate D2E/DX2 analytically ! ! D69 D(4,3,15,19) 89.0656 calculate D2E/DX2 analytically ! ! D70 D(4,3,15,22) -137.512 calculate D2E/DX2 analytically ! ! D71 D(20,3,15,19) 123.7331 calculate D2E/DX2 analytically ! ! D72 D(20,3,15,22) -102.8446 calculate D2E/DX2 analytically ! ! D73 D(1,4,16,11) 88.885 calculate D2E/DX2 analytically ! ! D74 D(1,4,16,13) 149.0301 calculate D2E/DX2 analytically ! ! D75 D(1,4,16,15) 114.7044 calculate D2E/DX2 analytically ! ! D76 D(1,4,16,17) -0.0077 calculate D2E/DX2 analytically ! ! D77 D(7,4,16,11) -53.9511 calculate D2E/DX2 analytically ! ! D78 D(7,4,16,13) 6.194 calculate D2E/DX2 analytically ! ! D79 D(7,4,16,15) -28.1317 calculate D2E/DX2 analytically ! ! D80 D(7,4,16,17) -142.8438 calculate D2E/DX2 analytically ! ! D81 D(16,4,20,3) 55.7576 calculate D2E/DX2 analytically ! ! D82 D(2,9,11,3) 0.0023 calculate D2E/DX2 analytically ! ! D83 D(2,9,11,12) 165.6488 calculate D2E/DX2 analytically ! ! D84 D(2,9,11,15) 75.2667 calculate D2E/DX2 analytically ! ! D85 D(2,9,11,16) 46.1049 calculate D2E/DX2 analytically ! ! D86 D(10,9,11,3) -165.6467 calculate D2E/DX2 analytically ! ! D87 D(10,9,11,12) -0.0002 calculate D2E/DX2 analytically ! ! D88 D(10,9,11,15) -90.3823 calculate D2E/DX2 analytically ! ! D89 D(10,9,11,16) -119.5441 calculate D2E/DX2 analytically ! ! D90 D(17,9,11,3) -46.1005 calculate D2E/DX2 analytically ! ! D91 D(17,9,11,12) 119.546 calculate D2E/DX2 analytically ! ! D92 D(17,9,11,15) 29.1638 calculate D2E/DX2 analytically ! ! D93 D(17,9,11,16) 0.002 calculate D2E/DX2 analytically ! ! D94 D(18,9,11,3) -75.2612 calculate D2E/DX2 analytically ! ! D95 D(18,9,11,12) 90.3853 calculate D2E/DX2 analytically ! ! D96 D(18,9,11,15) 0.0032 calculate D2E/DX2 analytically ! ! D97 D(18,9,11,16) -29.1586 calculate D2E/DX2 analytically ! ! D98 D(10,9,17,1) -144.836 calculate D2E/DX2 analytically ! ! D99 D(10,9,17,6) -136.6969 calculate D2E/DX2 analytically ! ! D100 D(10,9,17,14) -80.598 calculate D2E/DX2 analytically ! ! D101 D(10,9,17,16) 122.926 calculate D2E/DX2 analytically ! ! D102 D(10,9,17,21) -103.7373 calculate D2E/DX2 analytically ! ! D103 D(11,9,17,1) 92.2338 calculate D2E/DX2 analytically ! ! D104 D(11,9,17,6) 100.373 calculate D2E/DX2 analytically ! ! D105 D(11,9,17,14) 156.4719 calculate D2E/DX2 analytically ! ! D106 D(11,9,17,16) -0.0041 calculate D2E/DX2 analytically ! ! D107 D(11,9,17,21) 133.3326 calculate D2E/DX2 analytically ! ! D108 D(10,9,18,14) -95.5629 calculate D2E/DX2 analytically ! ! D109 D(10,9,18,19) 84.8728 calculate D2E/DX2 analytically ! ! D110 D(10,9,18,23) -38.3453 calculate D2E/DX2 analytically ! ! D111 D(11,9,18,14) 145.1982 calculate D2E/DX2 analytically ! ! D112 D(11,9,18,19) -34.3662 calculate D2E/DX2 analytically ! ! D113 D(11,9,18,23) -157.5842 calculate D2E/DX2 analytically ! ! D114 D(9,11,15,13) -145.1986 calculate D2E/DX2 analytically ! ! D115 D(9,11,15,19) 34.3576 calculate D2E/DX2 analytically ! ! D116 D(9,11,15,22) 157.5758 calculate D2E/DX2 analytically ! ! D117 D(12,11,15,13) 95.5613 calculate D2E/DX2 analytically ! ! D118 D(12,11,15,19) -84.8826 calculate D2E/DX2 analytically ! ! D119 D(12,11,15,22) 38.3356 calculate D2E/DX2 analytically ! ! D120 D(9,11,16,4) -92.2342 calculate D2E/DX2 analytically ! ! D121 D(9,11,16,8) -100.3712 calculate D2E/DX2 analytically ! ! D122 D(9,11,16,13) -156.4712 calculate D2E/DX2 analytically ! ! D123 D(9,11,16,17) -0.0041 calculate D2E/DX2 analytically ! ! D124 D(9,11,16,20) -133.3434 calculate D2E/DX2 analytically ! ! D125 D(12,11,16,4) 144.8343 calculate D2E/DX2 analytically ! ! D126 D(12,11,16,8) 136.6973 calculate D2E/DX2 analytically ! ! D127 D(12,11,16,13) 80.5973 calculate D2E/DX2 analytically ! ! D128 D(12,11,16,17) -122.9357 calculate D2E/DX2 analytically ! ! D129 D(12,11,16,20) 103.7251 calculate D2E/DX2 analytically ! ! D130 D(3,13,15,16) -54.3084 calculate D2E/DX2 analytically ! ! D131 D(2,14,17,18) -113.0787 calculate D2E/DX2 analytically ! ! D132 D(19,15,16,4) -102.1338 calculate D2E/DX2 analytically ! ! D133 D(19,15,16,8) -127.914 calculate D2E/DX2 analytically ! ! D134 D(19,15,16,17) 5.0129 calculate D2E/DX2 analytically ! ! D135 D(19,15,16,20) 163.0502 calculate D2E/DX2 analytically ! ! D136 D(22,15,16,4) 77.2521 calculate D2E/DX2 analytically ! ! D137 D(22,15,16,8) 51.4719 calculate D2E/DX2 analytically ! ! D138 D(22,15,16,17) -175.6012 calculate D2E/DX2 analytically ! ! D139 D(22,15,16,20) -17.5639 calculate D2E/DX2 analytically ! ! D140 D(3,15,19,18) -64.8108 calculate D2E/DX2 analytically ! ! D141 D(11,15,19,18) -78.648 calculate D2E/DX2 analytically ! ! D142 D(13,15,19,18) -78.2506 calculate D2E/DX2 analytically ! ! D143 D(16,15,19,18) -8.3969 calculate D2E/DX2 analytically ! ! D144 D(22,15,19,18) 172.1499 calculate D2E/DX2 analytically ! ! D145 D(3,16,17,1) -29.5524 calculate D2E/DX2 analytically ! ! D146 D(3,16,17,2) 0.0053 calculate D2E/DX2 analytically ! ! D147 D(3,16,17,6) -50.6523 calculate D2E/DX2 analytically ! ! D148 D(3,16,17,9) 24.0034 calculate D2E/DX2 analytically ! ! D149 D(3,16,17,14) 1.4062 calculate D2E/DX2 analytically ! ! D150 D(3,16,17,18) 100.8948 calculate D2E/DX2 analytically ! ! D151 D(3,16,17,21) -102.8783 calculate D2E/DX2 analytically ! ! D152 D(4,16,17,1) 0.0043 calculate D2E/DX2 analytically ! ! D153 D(4,16,17,2) 29.562 calculate D2E/DX2 analytically ! ! D154 D(4,16,17,6) -21.0956 calculate D2E/DX2 analytically ! ! D155 D(4,16,17,9) 53.5601 calculate D2E/DX2 analytically ! ! D156 D(4,16,17,14) 30.9629 calculate D2E/DX2 analytically ! ! D157 D(4,16,17,18) 130.4515 calculate D2E/DX2 analytically ! ! D158 D(4,16,17,21) -73.3216 calculate D2E/DX2 analytically ! ! D159 D(8,16,17,1) 21.1069 calculate D2E/DX2 analytically ! ! D160 D(8,16,17,2) 50.6646 calculate D2E/DX2 analytically ! ! D161 D(8,16,17,6) 0.007 calculate D2E/DX2 analytically ! ! D162 D(8,16,17,9) 74.6627 calculate D2E/DX2 analytically ! ! D163 D(8,16,17,14) 52.0655 calculate D2E/DX2 analytically ! ! D164 D(8,16,17,18) 151.5541 calculate D2E/DX2 analytically ! ! D165 D(8,16,17,21) -52.219 calculate D2E/DX2 analytically ! ! D166 D(11,16,17,1) -53.5537 calculate D2E/DX2 analytically ! ! D167 D(11,16,17,2) -23.996 calculate D2E/DX2 analytically ! ! D168 D(11,16,17,6) -74.6536 calculate D2E/DX2 analytically ! ! D169 D(11,16,17,9) 0.0021 calculate D2E/DX2 analytically ! ! D170 D(11,16,17,14) -22.5951 calculate D2E/DX2 analytically ! ! D171 D(11,16,17,18) 76.8935 calculate D2E/DX2 analytically ! ! D172 D(11,16,17,21) -126.8796 calculate D2E/DX2 analytically ! ! D173 D(13,16,17,1) -30.9476 calculate D2E/DX2 analytically ! ! D174 D(13,16,17,2) -1.3899 calculate D2E/DX2 analytically ! ! D175 D(13,16,17,6) -52.0475 calculate D2E/DX2 analytically ! ! D176 D(13,16,17,9) 22.6082 calculate D2E/DX2 analytically ! ! D177 D(13,16,17,14) 0.011 calculate D2E/DX2 analytically ! ! D178 D(13,16,17,18) 99.4996 calculate D2E/DX2 analytically ! ! D179 D(13,16,17,21) -104.2735 calculate D2E/DX2 analytically ! ! D180 D(15,16,17,1) -130.4479 calculate D2E/DX2 analytically ! ! D181 D(15,16,17,2) -100.8902 calculate D2E/DX2 analytically ! ! D182 D(15,16,17,6) -151.5478 calculate D2E/DX2 analytically ! ! D183 D(15,16,17,9) -76.8921 calculate D2E/DX2 analytically ! ! D184 D(15,16,17,14) -99.4893 calculate D2E/DX2 analytically ! ! D185 D(15,16,17,18) -0.0007 calculate D2E/DX2 analytically ! ! D186 D(15,16,17,21) 156.2262 calculate D2E/DX2 analytically ! ! D187 D(20,16,17,1) 73.3311 calculate D2E/DX2 analytically ! ! D188 D(20,16,17,2) 102.8887 calculate D2E/DX2 analytically ! ! D189 D(20,16,17,6) 52.2312 calculate D2E/DX2 analytically ! ! D190 D(20,16,17,9) 126.8869 calculate D2E/DX2 analytically ! ! D191 D(20,16,17,14) 104.2896 calculate D2E/DX2 analytically ! ! D192 D(20,16,17,18) -156.2217 calculate D2E/DX2 analytically ! ! D193 D(20,16,17,21) 0.0051 calculate D2E/DX2 analytically ! ! D194 D(1,17,18,19) 102.1377 calculate D2E/DX2 analytically ! ! D195 D(1,17,18,23) -77.2483 calculate D2E/DX2 analytically ! ! D196 D(6,17,18,19) 127.9165 calculate D2E/DX2 analytically ! ! D197 D(6,17,18,23) -51.4694 calculate D2E/DX2 analytically ! ! D198 D(16,17,18,19) -5.0118 calculate D2E/DX2 analytically ! ! D199 D(16,17,18,23) 175.6023 calculate D2E/DX2 analytically ! ! D200 D(21,17,18,19) -163.0538 calculate D2E/DX2 analytically ! ! D201 D(21,17,18,23) 17.5603 calculate D2E/DX2 analytically ! ! D202 D(2,18,19,15) 64.8143 calculate D2E/DX2 analytically ! ! D203 D(9,18,19,15) 78.6481 calculate D2E/DX2 analytically ! ! D204 D(14,18,19,15) 78.2581 calculate D2E/DX2 analytically ! ! D205 D(17,18,19,15) 8.3963 calculate D2E/DX2 analytically ! ! D206 D(23,18,19,15) -172.1504 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 -2.377815 0.780111 -0.523050 2 6 0 -1.253924 1.360179 0.315860 3 6 0 -1.253938 -1.360218 0.315752 4 6 0 -2.377756 -0.780077 -0.523227 5 1 0 -3.307943 1.129213 -0.086963 6 1 0 -2.340914 1.169196 -1.531649 7 1 0 -3.307928 -1.129358 -0.087378 8 1 0 -2.340640 -1.168982 -1.531892 9 6 0 -0.817337 0.698027 1.433859 10 1 0 -0.273008 1.225959 2.191869 11 6 0 -0.817368 -0.698168 1.433810 12 1 0 -0.273068 -1.226201 2.191771 13 1 0 -1.093262 -2.419322 0.238313 14 1 0 -1.093180 2.419284 0.238490 15 6 0 1.455853 -1.146893 -0.221724 16 6 0 0.345350 -0.685120 -1.085589 17 6 0 0.345310 0.685058 -1.085625 18 6 0 1.455793 1.146953 -0.221757 19 8 0 2.002662 0.000060 0.351905 20 1 0 -0.058754 -1.325266 -1.834806 21 1 0 -0.058894 1.325129 -1.834831 22 8 0 1.868901 -2.239914 0.012660 23 8 0 1.868761 2.240008 0.012587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517689 0.000000 3 C 2.558847 2.720397 0.000000 4 C 1.560188 2.558859 1.517701 0.000000 5 H 1.084980 2.105850 3.252443 2.168170 0.000000 6 H 1.081675 2.152048 3.315470 2.194980 1.738925 7 H 2.168177 3.252588 2.105869 1.084980 2.258571 8 H 2.195019 3.315388 2.152041 1.081679 2.881874 9 C 2.504261 1.370757 2.382678 2.906869 2.949905 10 H 3.464070 2.121231 3.342207 3.978177 3.796481 11 C 2.906820 2.382685 1.370751 2.504299 3.443114 12 H 3.978128 3.342227 2.121206 3.464095 4.466662 13 H 3.530740 3.783709 1.074018 2.217429 4.195559 14 H 2.217458 1.074024 3.783708 3.530759 2.583675 15 C 4.301297 3.730589 2.770804 3.862903 5.281342 16 C 3.143084 2.950421 2.230972 2.782189 4.199477 17 C 2.782254 2.231031 2.950357 3.142929 3.813248 18 C 3.862888 2.770751 3.730612 4.301212 4.765676 19 O 4.534601 3.529387 3.529463 4.534593 5.447028 20 H 3.395786 3.642171 2.460607 2.719419 4.431326 21 H 2.719413 2.460650 3.642008 3.395485 3.694556 22 O 5.238524 4.775420 3.258505 4.522432 6.177431 23 O 4.522346 3.258410 4.775436 5.238408 5.295474 6 7 8 9 10 6 H 0.000000 7 H 2.881733 0.000000 8 H 2.338178 1.738918 0.000000 9 C 3.367124 3.443333 3.821237 0.000000 10 H 4.259583 4.466903 4.886434 1.072187 0.000000 11 C 3.821281 2.950055 3.367107 1.396195 2.138515 12 H 4.886489 3.796613 4.259553 2.138531 2.452160 13 H 4.191284 2.583569 2.500585 3.350124 4.216310 14 H 2.500590 4.195731 4.191189 2.113699 2.431542 15 C 4.636336 4.765707 4.016265 3.363343 3.800634 16 C 3.294461 3.813163 2.765475 3.100412 3.843998 17 C 2.765705 4.199375 3.294077 2.774836 3.378884 18 C 4.016378 5.281353 4.636045 2.847757 2.969947 19 O 4.876608 5.447102 4.876435 3.100029 3.172849 20 H 3.394481 3.694458 2.307203 3.918333 4.771663 21 H 2.307347 4.431063 3.393925 3.413624 4.033608 22 O 5.632891 5.295555 4.610073 4.226959 4.620498 23 O 4.610061 6.177437 5.632556 3.407762 3.219432 11 12 13 14 15 11 C 0.000000 12 H 1.072188 0.000000 13 H 2.113694 2.431513 0.000000 14 H 3.350130 4.216331 4.838606 0.000000 15 C 2.847750 2.969918 2.885948 4.407605 0.000000 16 C 2.774789 3.378801 2.613384 3.668771 1.480782 17 C 3.100433 3.844038 3.668716 2.613441 2.309908 18 C 3.363426 3.800781 4.407682 2.885813 2.293846 19 O 3.100098 3.172975 3.930783 3.930616 1.394113 20 H 3.413590 4.033493 2.562223 4.403436 2.219884 21 H 3.918294 4.771654 4.403267 2.562339 3.317750 22 O 3.407740 3.219343 2.976158 5.525672 1.191738 23 O 4.227061 4.620701 5.525748 2.975948 3.420014 16 17 18 19 20 16 C 0.000000 17 C 1.370178 0.000000 18 C 2.309931 1.480806 0.000000 19 O 2.298378 2.298376 1.394101 0.000000 20 H 1.065088 2.183104 3.317777 3.284453 0.000000 21 H 2.183089 1.065073 2.219917 3.284454 2.650395 22 O 2.438184 3.476064 3.420011 2.269463 2.822333 23 O 3.476082 2.438205 1.191734 2.269457 4.454139 21 22 23 21 H 0.000000 22 O 4.454116 0.000000 23 O 2.822377 4.479922 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377815 0.780111 -0.523050 2 6 0 -1.253924 1.360179 0.315860 3 6 0 -1.253938 -1.360218 0.315752 4 6 0 -2.377756 -0.780077 -0.523227 5 1 0 -3.307943 1.129213 -0.086963 6 1 0 -2.340914 1.169196 -1.531649 7 1 0 -3.307928 -1.129358 -0.087378 8 1 0 -2.340640 -1.168982 -1.531892 9 6 0 -0.817337 0.698027 1.433859 10 1 0 -0.273008 1.225959 2.191869 11 6 0 -0.817368 -0.698168 1.433810 12 1 0 -0.273068 -1.226201 2.191771 13 1 0 -1.093262 -2.419322 0.238313 14 1 0 -1.093180 2.419284 0.238490 15 6 0 1.455853 -1.146893 -0.221724 16 6 0 0.345350 -0.685120 -1.085589 17 6 0 0.345310 0.685058 -1.085625 18 6 0 1.455793 1.146953 -0.221757 19 8 0 2.002662 0.000060 0.351905 20 1 0 -0.058754 -1.325266 -1.834806 21 1 0 -0.058894 1.325129 -1.834831 22 8 0 1.868901 -2.239914 0.012660 23 8 0 1.868761 2.240008 0.012587 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366131 0.8949673 0.6725047 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6785312532 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\alf10\3rdyearlab\Mod 3\DielsAlder\Transition\Maleic_Anhydride_TS_ALF_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=46074651. SCF Done: E(RHF) = -605.610368227 A.U. after 1 cycles Convg = 0.8992D-09 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45485437. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.44D+01 3.52D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.18D+00 3.62D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 3.83D-01 1.81D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 1.95D-02 5.77D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 3.03D-03 1.96D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 4.74D-04 7.99D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 7.38D-05 3.57D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 4.87D-06 7.08D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 8.88D-07 3.12D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 7.36D-08 4.54D-05. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 2.23D-09 1.10D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 9.68D-11 2.28D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.02D-11 4.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 4.17D-13 1.00D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.44D-14 3.60D-08. Inverted reduced A of dimension 40 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.32D-01 9.51D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 2.58D-02 5.10D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.76D-04 2.56D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.09D-06 2.41D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.22D-08 1.60D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-10 1.62D-06. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 8.40D-13 9.95D-08. 9 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 3.66D-15 5.86D-09. Inverted reduced A of dimension 471 with in-core refinement. Isotropic polarizability for W= 0.000000 94.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52169 -20.46632 -20.46587 -11.35041 -11.34947 Alpha occ. eigenvalues -- -11.22471 -11.22391 -11.22312 -11.22288 -11.20313 Alpha occ. eigenvalues -- -11.20278 -11.19491 -11.19452 -1.50188 -1.43502 Alpha occ. eigenvalues -- -1.38486 -1.18286 -1.11699 -1.05029 -1.04825 Alpha occ. eigenvalues -- -0.94031 -0.88085 -0.85107 -0.83644 -0.79765 Alpha occ. eigenvalues -- -0.73421 -0.69780 -0.69369 -0.68645 -0.65462 Alpha occ. eigenvalues -- -0.65386 -0.63350 -0.61813 -0.61790 -0.60770 Alpha occ. eigenvalues -- -0.57950 -0.57134 -0.55916 -0.53480 -0.51227 Alpha occ. eigenvalues -- -0.50144 -0.48347 -0.46608 -0.45949 -0.43660 Alpha occ. eigenvalues -- -0.36231 -0.32442 Alpha virt. eigenvalues -- 0.07336 0.09471 0.18752 0.22031 0.23632 Alpha virt. eigenvalues -- 0.26849 0.27711 0.28221 0.31404 0.32338 Alpha virt. eigenvalues -- 0.32820 0.32987 0.36296 0.36592 0.36869 Alpha virt. eigenvalues -- 0.38870 0.41149 0.41332 0.42258 0.45863 Alpha virt. eigenvalues -- 0.47901 0.48368 0.56226 0.57575 0.64966 Alpha virt. eigenvalues -- 0.66600 0.68662 0.70561 0.84614 0.86098 Alpha virt. eigenvalues -- 0.87236 0.92484 0.93679 0.94054 0.96625 Alpha virt. eigenvalues -- 0.96727 0.99867 1.00622 1.02604 1.03192 Alpha virt. eigenvalues -- 1.05228 1.09012 1.09029 1.10978 1.13459 Alpha virt. eigenvalues -- 1.15772 1.16327 1.17332 1.20258 1.23271 Alpha virt. eigenvalues -- 1.27395 1.27413 1.27707 1.29188 1.30510 Alpha virt. eigenvalues -- 1.31568 1.34019 1.35603 1.36656 1.38070 Alpha virt. eigenvalues -- 1.39621 1.41431 1.45458 1.49113 1.52615 Alpha virt. eigenvalues -- 1.59567 1.62064 1.69680 1.73427 1.77574 Alpha virt. eigenvalues -- 1.83151 1.87391 1.91083 1.91430 1.94418 Alpha virt. eigenvalues -- 1.94514 1.99510 2.03817 2.04682 2.09434 Alpha virt. eigenvalues -- 2.14131 2.16332 2.42469 2.46501 2.52187 Alpha virt. eigenvalues -- 2.61843 3.24359 3.57054 3.76554 3.94608 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.441390 0.266993 -0.062009 0.231163 0.396792 0.387063 2 C 0.266993 5.483361 -0.041156 -0.062003 -0.051854 -0.046019 3 C -0.062009 -0.041156 5.483366 0.266989 0.003450 0.002997 4 C 0.231163 -0.062003 0.266989 5.441397 -0.042564 -0.037064 5 H 0.396792 -0.051854 0.003450 -0.042564 0.473365 -0.026087 6 H 0.387063 -0.046019 0.002997 -0.037064 -0.026087 0.495918 7 H -0.042561 0.003450 -0.051848 0.396791 -0.005571 0.002062 8 H -0.037062 0.002997 -0.046023 0.387062 0.002063 -0.004337 9 C -0.103349 0.439885 -0.108416 0.010142 -0.001003 0.003981 10 H 0.001771 -0.035668 0.002503 0.000025 -0.000041 -0.000021 11 C 0.010142 -0.108415 0.439882 -0.103333 0.000042 -0.000346 12 H 0.000025 0.002503 -0.035673 0.001771 -0.000005 0.000001 13 H 0.002133 0.000054 0.395522 -0.031460 -0.000017 -0.000045 14 H -0.031455 0.395519 0.000054 0.002133 -0.001020 -0.000993 15 C -0.000004 0.001843 -0.016325 0.000390 0.000002 0.000000 16 C -0.005433 -0.020850 0.047414 -0.031943 0.000032 0.001097 17 C -0.031933 0.047417 -0.020855 -0.005439 0.001583 -0.003351 18 C 0.000390 -0.016327 0.001843 -0.000004 -0.000021 0.000054 19 O -0.000012 -0.000999 -0.000998 -0.000012 0.000000 0.000000 20 H -0.000225 0.000754 -0.009063 -0.001202 0.000008 -0.000145 21 H -0.001201 -0.009061 0.000754 -0.000225 0.000019 0.002415 22 O 0.000000 0.000004 -0.001871 0.000014 0.000000 0.000000 23 O 0.000014 -0.001872 0.000004 0.000000 0.000000 0.000001 7 8 9 10 11 12 1 C -0.042561 -0.037062 -0.103349 0.001771 0.010142 0.000025 2 C 0.003450 0.002997 0.439885 -0.035668 -0.108415 0.002503 3 C -0.051848 -0.046023 -0.108416 0.002503 0.439882 -0.035673 4 C 0.396791 0.387062 0.010142 0.000025 -0.103333 0.001771 5 H -0.005571 0.002063 -0.001003 -0.000041 0.000042 -0.000005 6 H 0.002062 -0.004337 0.003981 -0.000021 -0.000346 0.000001 7 H 0.473362 -0.026090 0.000042 -0.000005 -0.001001 -0.000041 8 H -0.026090 0.495930 -0.000345 0.000001 0.003980 -0.000021 9 C 0.000042 -0.000345 5.308961 0.401367 0.407280 -0.032207 10 H -0.000005 0.000001 0.401367 0.395687 -0.032211 -0.001394 11 C -0.001001 0.003980 0.407280 -0.032211 5.308959 0.401367 12 H -0.000041 -0.000021 -0.032207 -0.001394 0.401367 0.395689 13 H -0.001020 -0.000992 0.003348 -0.000031 -0.037539 -0.001859 14 H -0.000017 -0.000045 -0.037540 -0.001859 0.003348 -0.000031 15 C -0.000021 0.000055 0.002642 0.000058 -0.021877 0.000660 16 C 0.001583 -0.003355 -0.030405 -0.000164 -0.016647 0.000984 17 C 0.000032 0.001098 -0.016642 0.000985 -0.030404 -0.000164 18 C 0.000002 0.000000 -0.021876 0.000659 0.002642 0.000058 19 O 0.000000 0.000000 0.002774 -0.000208 0.002772 -0.000208 20 H 0.000019 0.002416 0.000050 0.000000 0.000213 -0.000006 21 H 0.000008 -0.000145 0.000214 -0.000006 0.000050 0.000000 22 O 0.000000 0.000001 0.000119 0.000000 -0.001948 0.000295 23 O 0.000000 0.000000 -0.001948 0.000295 0.000119 0.000000 13 14 15 16 17 18 1 C 0.002133 -0.031455 -0.000004 -0.005433 -0.031933 0.000390 2 C 0.000054 0.395519 0.001843 -0.020850 0.047417 -0.016327 3 C 0.395522 0.000054 -0.016325 0.047414 -0.020855 0.001843 4 C -0.031460 0.002133 0.000390 -0.031943 -0.005439 -0.000004 5 H -0.000017 -0.001020 0.000002 0.000032 0.001583 -0.000021 6 H -0.000045 -0.000993 0.000000 0.001097 -0.003351 0.000054 7 H -0.001020 -0.000017 -0.000021 0.001583 0.000032 0.000002 8 H -0.000992 -0.000045 0.000055 -0.003355 0.001098 0.000000 9 C 0.003348 -0.037540 0.002642 -0.030405 -0.016642 -0.021876 10 H -0.000031 -0.001859 0.000058 -0.000164 0.000985 0.000659 11 C -0.037539 0.003348 -0.021877 -0.016647 -0.030404 0.002642 12 H -0.001859 -0.000031 0.000660 0.000984 -0.000164 0.000058 13 H 0.412480 0.000001 0.001455 -0.011957 0.000593 -0.000045 14 H 0.000001 0.412472 -0.000045 0.000593 -0.011957 0.001455 15 C 0.001455 -0.000045 4.384222 0.140811 -0.071522 -0.082747 16 C -0.011957 0.000593 0.140811 6.011302 0.177649 -0.071520 17 C 0.000593 -0.011957 -0.071522 0.177649 6.011251 0.140844 18 C -0.000045 0.001455 -0.082747 -0.071520 0.140844 4.384184 19 O 0.000036 0.000036 0.189927 -0.106653 -0.106650 0.189917 20 H -0.000102 -0.000007 -0.022229 0.388043 -0.024389 0.002091 21 H -0.000007 -0.000102 0.002091 -0.024391 0.388046 -0.022227 22 O 0.002105 0.000000 0.576627 -0.083326 0.003746 -0.001265 23 O 0.000000 0.002107 -0.001265 0.003746 -0.083324 0.576625 19 20 21 22 23 1 C -0.000012 -0.000225 -0.001201 0.000000 0.000014 2 C -0.000999 0.000754 -0.009061 0.000004 -0.001872 3 C -0.000998 -0.009063 0.000754 -0.001871 0.000004 4 C -0.000012 -0.001202 -0.000225 0.000014 0.000000 5 H 0.000000 0.000008 0.000019 0.000000 0.000000 6 H 0.000000 -0.000145 0.002415 0.000000 0.000001 7 H 0.000000 0.000019 0.000008 0.000000 0.000000 8 H 0.000000 0.002416 -0.000145 0.000001 0.000000 9 C 0.002774 0.000050 0.000214 0.000119 -0.001948 10 H -0.000208 0.000000 -0.000006 0.000000 0.000295 11 C 0.002772 0.000213 0.000050 -0.001948 0.000119 12 H -0.000208 -0.000006 0.000000 0.000295 0.000000 13 H 0.000036 -0.000102 -0.000007 0.002105 0.000000 14 H 0.000036 -0.000007 -0.000102 0.000000 0.002107 15 C 0.189927 -0.022229 0.002091 0.576627 -0.001265 16 C -0.106653 0.388043 -0.024391 -0.083326 0.003746 17 C -0.106650 -0.024389 0.388046 0.003746 -0.083324 18 C 0.189917 0.002091 -0.022227 -0.001265 0.576625 19 O 8.630503 0.001387 0.001387 -0.045230 -0.045231 20 H 0.001387 0.374430 -0.000081 -0.000965 -0.000002 21 H 0.001387 -0.000081 0.374428 -0.000002 -0.000965 22 O -0.045230 -0.000965 -0.000002 8.142069 -0.000001 23 O -0.045231 -0.000002 -0.000965 -0.000001 8.142076 Mulliken atomic charges: 1 1 C -0.422633 2 C -0.250554 3 C -0.250540 4 C -0.422628 5 H 0.250826 6 H 0.222819 7 H 0.250823 8 H 0.222814 9 C -0.227072 10 H 0.268256 11 C -0.227078 12 H 0.268255 13 H 0.267348 14 H 0.267354 15 C 0.915253 16 C -0.366614 17 C -0.366613 18 C 0.915267 19 O -0.712539 20 H 0.289008 21 H 0.289003 22 O -0.590374 23 O -0.590381 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051013 2 C 0.016800 3 C 0.016808 4 C 0.051009 9 C 0.041183 11 C 0.041177 15 C 0.915253 16 C -0.077607 17 C -0.077610 18 C 0.915267 19 O -0.712539 22 O -0.590374 23 O -0.590381 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.079826 2 C -0.004764 3 C -0.004787 4 C 0.079824 5 H -0.002770 6 H -0.005784 7 H -0.002768 8 H -0.005787 9 C -0.135083 10 H 0.078239 11 C -0.135097 12 H 0.078237 13 H 0.038525 14 H 0.038531 15 C 1.195188 16 C -0.115481 17 C -0.115520 18 C 1.195224 19 O -0.864719 20 H 0.073784 21 H 0.073787 22 O -0.769294 23 O -0.769311 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.071272 2 C 0.033767 3 C 0.033739 4 C 0.071269 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.056844 10 H 0.000000 11 C -0.056859 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.195188 16 C -0.041697 17 C -0.041733 18 C 1.195224 19 O -0.864719 20 H 0.000000 21 H 0.000000 22 O -0.769294 23 O -0.769311 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1863.6158 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3204 Y= -0.0003 Z= -2.2654 Tot= 6.7141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.1149 YY= -85.0860 ZZ= -71.4838 XY= 0.0000 XZ= -0.4991 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5533 YY= -4.5245 ZZ= 9.0778 XY= 0.0000 XZ= -0.4991 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1258 YYY= -0.0033 ZZZ= 0.4078 XYY= -31.8130 XXY= 0.0012 XXZ= -12.6546 XZZ= 9.4484 YZZ= -0.0001 YYZ= -2.8859 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1229.7296 YYYY= -860.8870 ZZZZ= -368.3802 XXXY= 0.0060 XXXZ= -4.7147 YYYX= -0.0016 YYYZ= 0.0024 ZZZX= 24.6960 ZZZY= -0.0005 XXYY= -394.5572 XXZZ= -276.8434 YYZZ= -179.7785 XXYZ= 0.0018 YYXZ= 2.3088 ZZXY= -0.0013 N-N= 8.246785312532D+02 E-N=-3.066508539544D+03 KE= 6.044486149127D+02 Exact polarizability: 93.870 0.000 108.793 0.029 0.000 82.189 Approx polarizability: 81.085 0.000 119.004 -0.669 0.000 88.446 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 --- -643.4957 -0.0009 -0.0007 -0.0006 0.4789 1.0582 Low frequencies --- 1.4556 64.9954 142.0382 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -643.4957 64.9954 142.0382 Red. masses -- 7.6028 4.1870 7.2207 Frc consts -- 1.8549 0.0104 0.0858 IR Inten -- 36.5287 2.2398 0.6307 Raman Activ -- 83.7209 0.7505 2.3548 Depolar (P) -- 0.5920 0.7500 0.7500 Depolar (U) -- 0.7437 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 -0.11 -0.13 0.02 0.13 0.03 2 6 -0.25 0.10 0.27 -0.08 0.03 -0.12 0.12 0.06 -0.07 3 6 -0.25 -0.10 0.27 0.08 0.03 0.12 -0.12 0.06 0.07 4 6 0.01 0.00 0.01 0.00 -0.11 0.13 -0.02 0.13 -0.03 5 1 -0.07 -0.03 -0.14 -0.05 -0.04 -0.28 0.07 0.14 0.14 6 1 0.12 0.01 0.01 0.09 -0.28 -0.19 -0.08 0.16 0.03 7 1 -0.07 0.03 -0.14 0.05 -0.04 0.28 -0.07 0.14 -0.14 8 1 0.12 -0.01 0.01 -0.09 -0.28 0.19 0.08 0.16 -0.03 9 6 -0.01 0.09 -0.04 -0.06 0.15 -0.05 0.07 0.09 -0.04 10 1 0.21 0.00 -0.14 -0.11 0.26 -0.09 0.15 0.08 -0.09 11 6 -0.01 -0.09 -0.04 0.06 0.15 0.05 -0.07 0.09 0.04 12 1 0.21 0.00 -0.14 0.11 0.26 0.09 -0.15 0.08 0.09 13 1 -0.11 -0.06 0.11 0.16 0.04 0.19 -0.26 0.04 0.15 14 1 -0.11 0.06 0.11 -0.16 0.04 -0.19 0.26 0.04 -0.15 15 6 0.02 0.01 0.00 -0.02 -0.02 -0.09 0.12 -0.08 -0.03 16 6 0.26 0.11 -0.25 -0.02 0.06 -0.03 0.02 -0.17 0.04 17 6 0.26 -0.11 -0.25 0.02 0.06 0.03 -0.02 -0.17 -0.04 18 6 0.02 -0.01 0.00 0.02 -0.02 0.09 -0.12 -0.08 0.03 19 8 0.01 0.00 0.03 0.00 -0.07 0.00 0.00 -0.03 0.00 20 1 -0.21 -0.04 0.15 -0.07 0.11 -0.04 0.02 -0.23 0.08 21 1 -0.21 0.04 0.15 0.07 0.11 0.04 -0.02 -0.23 -0.08 22 8 -0.02 0.00 0.00 -0.03 -0.05 -0.18 0.32 -0.02 -0.15 23 8 -0.02 0.00 0.00 0.03 -0.05 0.18 -0.32 -0.02 0.15 4 5 6 A A A Frequencies -- 152.5012 191.6903 200.5543 Red. masses -- 6.9912 14.8751 2.2417 Frc consts -- 0.0958 0.3220 0.0531 IR Inten -- 6.0880 1.0181 0.8961 Raman Activ -- 0.7454 0.2309 0.6881 Depolar (P) -- 0.2359 0.3734 0.7500 Depolar (U) -- 0.3818 0.5438 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.07 0.01 0.00 0.03 -0.13 -0.02 0.13 2 6 0.14 -0.01 -0.06 0.03 0.00 0.00 -0.09 0.05 0.01 3 6 0.14 0.01 -0.06 0.03 0.00 0.00 0.09 0.05 -0.01 4 6 0.05 0.00 0.07 0.01 0.00 0.03 0.13 -0.02 -0.13 5 1 0.10 0.00 0.17 0.02 0.00 0.06 -0.11 -0.25 0.37 6 1 -0.06 0.00 0.06 -0.02 0.00 0.03 -0.39 0.14 0.18 7 1 0.10 0.00 0.17 0.02 0.00 0.06 0.11 -0.25 -0.37 8 1 -0.06 0.00 0.06 -0.02 0.00 0.03 0.39 0.15 -0.18 9 6 0.25 0.00 -0.10 0.08 0.00 -0.02 -0.01 0.08 -0.01 10 1 0.35 0.00 -0.17 0.10 -0.01 -0.04 0.01 0.10 -0.03 11 6 0.25 0.00 -0.10 0.08 0.00 -0.02 0.01 0.08 0.01 12 1 0.35 0.00 -0.17 0.10 0.01 -0.04 -0.01 0.10 0.03 13 1 0.16 0.01 -0.09 0.00 -0.01 0.00 0.12 0.05 0.03 14 1 0.16 -0.01 -0.09 0.00 0.01 0.00 -0.12 0.05 -0.03 15 6 -0.11 -0.01 0.01 -0.09 0.01 0.05 0.00 -0.03 0.00 16 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 -0.01 0.01 17 6 0.03 0.00 -0.16 0.00 0.00 -0.04 0.00 -0.01 -0.01 18 6 -0.11 0.01 0.01 -0.09 -0.01 0.05 0.00 -0.03 0.00 19 8 -0.17 0.00 0.06 -0.55 0.00 0.55 0.00 -0.04 0.00 20 1 0.06 -0.01 -0.17 0.08 0.01 -0.10 0.01 -0.02 0.01 21 1 0.06 0.01 -0.17 0.08 -0.01 -0.10 -0.01 -0.02 -0.01 22 8 -0.23 -0.02 0.16 0.24 0.07 -0.28 -0.02 -0.04 -0.01 23 8 -0.23 0.02 0.16 0.24 -0.07 -0.28 0.02 -0.04 0.01 7 8 9 A A A Frequencies -- 260.7004 262.9760 405.2096 Red. masses -- 3.6165 3.9815 3.3764 Frc consts -- 0.1448 0.1622 0.3266 IR Inten -- 1.0020 4.2629 0.7862 Raman Activ -- 1.6010 4.9918 12.0012 Depolar (P) -- 0.7500 0.6498 0.4775 Depolar (U) -- 0.8571 0.7877 0.6464 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.06 0.23 0.00 -0.09 -0.03 0.01 0.11 2 6 0.19 -0.09 -0.16 0.09 0.00 0.10 0.10 -0.02 -0.05 3 6 -0.19 -0.09 0.16 0.08 0.00 0.10 0.10 0.02 -0.05 4 6 0.00 -0.08 -0.06 0.23 0.00 -0.09 -0.03 -0.01 0.11 5 1 0.11 -0.11 0.33 0.15 -0.01 -0.26 0.06 -0.01 0.30 6 1 -0.26 -0.01 0.07 0.39 0.00 -0.08 -0.22 0.01 0.10 7 1 -0.11 -0.11 -0.32 0.14 0.01 -0.26 0.06 0.01 0.30 8 1 0.25 -0.01 -0.07 0.40 0.00 -0.08 -0.22 -0.01 0.10 9 6 0.11 -0.01 -0.08 -0.06 0.00 0.15 -0.18 0.00 0.08 10 1 0.21 -0.01 -0.15 -0.18 0.00 0.24 -0.34 -0.01 0.21 11 6 -0.11 -0.01 0.08 -0.06 0.00 0.15 -0.18 0.00 0.08 12 1 -0.20 -0.01 0.15 -0.18 0.00 0.24 -0.34 0.01 0.21 13 1 -0.22 -0.10 0.23 0.10 0.00 0.12 0.17 0.03 -0.09 14 1 0.21 -0.10 -0.24 0.11 0.00 0.12 0.17 -0.03 -0.09 15 6 -0.04 0.05 -0.03 -0.06 0.00 -0.04 0.03 0.00 -0.05 16 6 0.03 0.07 -0.05 -0.04 0.01 -0.03 0.09 -0.01 -0.16 17 6 -0.03 0.07 0.05 -0.04 -0.01 -0.02 0.09 0.01 -0.16 18 6 0.04 0.05 0.03 -0.06 0.00 -0.04 0.03 0.00 -0.05 19 8 0.00 0.04 0.00 -0.06 0.00 -0.02 -0.05 0.00 -0.02 20 1 -0.03 0.08 -0.02 -0.08 0.00 0.01 0.11 0.00 -0.18 21 1 0.03 0.08 0.02 -0.08 0.00 0.01 0.11 0.00 -0.18 22 8 -0.06 0.04 -0.03 -0.10 -0.02 -0.07 0.03 0.02 0.05 23 8 0.06 0.04 0.03 -0.10 0.02 -0.07 0.03 -0.02 0.05 10 11 12 A A A Frequencies -- 438.4215 492.1797 594.3301 Red. masses -- 9.3384 6.0670 5.4986 Frc consts -- 1.0576 0.8659 1.1443 IR Inten -- 13.0789 1.9509 1.4405 Raman Activ -- 1.2375 9.6661 2.2534 Depolar (P) -- 0.7460 0.7500 0.7500 Depolar (U) -- 0.8545 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.06 0.03 -0.07 0.02 -0.16 0.20 -0.10 2 6 0.04 0.00 -0.07 0.00 -0.01 0.05 -0.11 -0.06 -0.12 3 6 0.04 0.00 -0.07 0.00 -0.01 -0.05 0.11 -0.06 0.12 4 6 -0.05 0.00 0.06 -0.03 -0.07 -0.02 0.16 0.20 0.10 5 1 0.02 0.00 0.21 0.03 -0.07 0.01 -0.18 0.13 -0.08 6 1 -0.20 0.00 0.06 0.05 -0.06 0.03 -0.20 0.15 -0.13 7 1 0.02 0.00 0.21 -0.03 -0.07 -0.01 0.18 0.13 0.08 8 1 -0.20 0.00 0.06 -0.05 -0.06 -0.03 0.20 0.15 0.13 9 6 -0.06 0.00 -0.02 0.07 -0.01 0.00 -0.06 -0.18 -0.18 10 1 -0.09 -0.01 0.01 0.15 -0.06 -0.02 0.00 -0.04 -0.31 11 6 -0.06 0.00 -0.02 -0.07 -0.01 0.00 0.06 -0.18 0.18 12 1 -0.09 0.01 0.01 -0.15 -0.06 0.02 0.00 -0.04 0.31 13 1 0.12 0.02 -0.12 0.00 -0.02 0.00 -0.08 -0.08 -0.07 14 1 0.12 -0.02 -0.12 0.00 -0.02 0.00 0.08 -0.08 0.07 15 6 0.08 -0.02 0.09 -0.12 0.07 0.16 0.02 0.05 0.03 16 6 0.18 0.03 0.08 -0.22 -0.04 0.30 0.05 -0.06 0.05 17 6 0.18 -0.03 0.09 0.22 -0.04 -0.30 -0.05 -0.06 -0.05 18 6 0.08 0.01 0.09 0.12 0.07 -0.16 -0.02 0.05 -0.03 19 8 0.21 0.00 0.24 0.00 0.06 0.00 0.00 0.06 0.00 20 1 0.27 -0.01 0.07 -0.19 -0.20 0.41 0.09 -0.16 0.11 21 1 0.27 0.01 0.07 0.19 -0.20 -0.41 -0.09 -0.16 -0.11 22 8 -0.25 -0.22 -0.25 -0.03 0.04 -0.14 -0.08 0.00 -0.06 23 8 -0.25 0.22 -0.25 0.03 0.04 0.14 0.08 0.00 0.06 13 14 15 A A A Frequencies -- 618.4509 636.1727 649.6053 Red. masses -- 2.7263 5.6511 4.4130 Frc consts -- 0.6144 1.3475 1.0972 IR Inten -- 0.1339 0.0795 5.3475 Raman Activ -- 3.7689 13.8072 2.0714 Depolar (P) -- 0.7500 0.2680 0.7500 Depolar (U) -- 0.8571 0.4228 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.02 0.16 0.06 0.12 0.04 -0.05 0.02 2 6 -0.10 0.03 0.06 0.03 0.29 -0.02 -0.01 0.04 0.08 3 6 0.10 0.03 -0.06 0.03 -0.29 -0.02 0.01 0.04 -0.08 4 6 0.04 -0.01 0.02 0.16 -0.06 0.12 -0.04 -0.05 -0.02 5 1 -0.13 -0.02 -0.21 0.15 -0.11 0.22 -0.02 -0.02 -0.14 6 1 0.14 -0.05 -0.02 -0.09 -0.02 0.08 0.19 -0.07 0.02 7 1 0.13 -0.02 0.21 0.15 0.11 0.22 0.02 -0.02 0.14 8 1 -0.14 -0.05 0.02 -0.09 0.02 0.08 -0.19 -0.07 -0.02 9 6 0.20 -0.02 -0.10 -0.12 0.03 -0.20 0.12 0.06 0.02 10 1 0.48 -0.07 -0.27 -0.04 -0.20 -0.09 0.25 -0.02 -0.02 11 6 -0.20 -0.02 0.10 -0.12 -0.03 -0.20 -0.12 0.06 -0.02 12 1 -0.48 -0.07 0.27 -0.04 0.20 -0.09 -0.25 -0.02 0.02 13 1 0.03 0.02 -0.02 0.17 -0.27 -0.05 0.02 0.03 0.03 14 1 -0.03 0.02 0.02 0.17 0.27 -0.05 -0.02 0.03 -0.03 15 6 -0.02 -0.03 -0.04 -0.04 0.05 0.04 0.15 0.09 0.04 16 6 -0.05 0.04 -0.03 -0.06 0.02 0.06 0.19 -0.12 -0.01 17 6 0.05 0.04 0.03 -0.06 -0.02 0.06 -0.19 -0.12 0.01 18 6 0.02 -0.03 0.04 -0.04 -0.05 0.04 -0.15 0.09 -0.04 19 8 0.00 -0.04 0.00 0.03 0.00 -0.01 0.00 0.10 0.00 20 1 -0.05 0.14 -0.11 -0.14 -0.01 0.14 0.38 -0.28 0.03 21 1 0.05 0.14 0.11 -0.14 0.01 0.14 -0.38 -0.28 -0.03 22 8 0.04 0.01 0.04 0.00 0.07 -0.01 -0.13 -0.04 -0.08 23 8 -0.04 0.01 -0.04 0.00 -0.07 -0.01 0.13 -0.04 0.08 16 17 18 A A A Frequencies -- 684.5959 799.7414 816.0208 Red. masses -- 10.3718 8.4731 3.2272 Frc consts -- 2.8640 3.1930 1.2661 IR Inten -- 2.7253 15.0968 59.4394 Raman Activ -- 11.0802 0.5318 2.4672 Depolar (P) -- 0.1366 0.7500 0.3550 Depolar (U) -- 0.2404 0.8571 0.5240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.03 0.00 0.00 -0.02 0.02 -0.03 0.01 2 6 0.02 -0.11 -0.01 0.02 0.00 -0.02 -0.01 0.00 0.00 3 6 0.02 0.11 -0.01 -0.02 0.00 0.02 -0.01 0.00 0.00 4 6 -0.04 0.02 -0.03 0.00 0.00 0.02 0.02 0.03 0.01 5 1 -0.01 0.02 0.00 0.03 0.00 0.03 0.03 -0.03 0.04 6 1 -0.01 0.02 -0.01 -0.05 -0.02 -0.02 -0.02 -0.01 0.02 7 1 -0.01 -0.02 0.00 -0.03 0.00 -0.03 0.03 0.03 0.04 8 1 -0.01 -0.02 -0.01 0.05 -0.02 0.02 -0.02 0.01 0.02 9 6 0.02 0.00 0.06 0.01 -0.03 -0.02 0.04 -0.01 -0.01 10 1 0.05 0.07 -0.01 0.03 -0.03 -0.04 -0.22 0.04 0.14 11 6 0.02 0.00 0.06 -0.01 -0.03 0.02 0.04 0.01 -0.01 12 1 0.05 -0.07 -0.01 -0.03 -0.03 0.04 -0.22 -0.04 0.14 13 1 0.11 0.14 -0.11 0.07 0.02 -0.09 -0.22 -0.05 0.12 14 1 0.11 -0.14 -0.11 -0.07 0.02 0.09 -0.22 0.05 0.12 15 6 -0.04 0.35 0.07 0.17 -0.04 0.26 -0.18 -0.04 0.20 16 6 0.00 0.05 -0.05 0.13 0.36 0.14 0.04 -0.01 -0.04 17 6 0.00 -0.05 -0.05 -0.13 0.36 -0.14 0.04 0.01 -0.04 18 6 -0.04 -0.35 0.07 -0.17 -0.04 -0.26 -0.18 0.04 0.20 19 8 0.23 0.00 0.11 0.00 -0.03 0.00 0.05 0.00 -0.13 20 1 0.21 -0.22 0.07 0.04 0.31 0.24 0.42 0.03 -0.29 21 1 0.21 0.22 0.07 -0.04 0.31 -0.24 0.42 -0.03 -0.29 22 8 -0.10 0.39 -0.07 0.08 -0.22 0.01 0.05 -0.01 -0.05 23 8 -0.10 -0.39 -0.07 -0.08 -0.22 -0.01 0.05 0.01 -0.05 19 20 21 A A A Frequencies -- 832.0309 844.5805 862.1210 Red. masses -- 1.4310 7.7666 3.5182 Frc consts -- 0.5837 3.2641 1.5406 IR Inten -- 20.7524 0.2423 2.7056 Raman Activ -- 8.0229 13.4934 19.8638 Depolar (P) -- 0.2256 0.7500 0.0035 Depolar (U) -- 0.3681 0.8571 0.0070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.03 0.00 0.00 -0.15 0.20 -0.10 2 6 0.01 -0.05 -0.01 0.01 -0.01 -0.01 0.08 0.16 0.06 3 6 0.01 0.05 -0.01 -0.01 -0.01 0.01 0.08 -0.16 0.06 4 6 0.00 -0.02 -0.01 -0.03 0.00 0.00 -0.15 -0.20 -0.10 5 1 0.00 0.00 0.01 0.07 0.01 0.08 -0.18 0.21 -0.16 6 1 0.00 0.04 0.00 -0.04 0.02 0.01 -0.02 0.16 -0.11 7 1 0.00 0.00 0.01 -0.07 0.01 -0.08 -0.18 -0.21 -0.16 8 1 0.00 -0.04 0.00 0.04 0.02 -0.01 -0.02 -0.16 -0.11 9 6 -0.05 0.02 0.03 0.00 -0.02 -0.02 0.04 0.00 0.07 10 1 0.35 -0.02 -0.22 -0.04 0.00 0.00 0.08 -0.09 0.11 11 6 -0.05 -0.02 0.03 0.00 -0.02 0.02 0.04 0.00 0.07 12 1 0.35 0.02 -0.22 0.04 0.00 0.00 0.08 0.09 0.11 13 1 0.41 0.13 -0.29 0.00 -0.01 0.01 0.31 -0.14 0.13 14 1 0.41 -0.13 -0.29 0.00 -0.01 -0.01 0.31 0.14 0.13 15 6 -0.06 -0.02 0.06 0.34 0.04 -0.32 0.00 0.00 0.00 16 6 0.02 0.03 0.01 -0.15 0.02 0.19 0.00 -0.02 -0.01 17 6 0.02 -0.03 0.01 0.15 0.02 -0.19 0.00 0.02 -0.01 18 6 -0.06 0.02 0.06 -0.34 0.04 0.32 0.00 0.00 0.00 19 8 0.00 0.00 -0.05 0.00 0.01 0.00 0.01 0.00 0.00 20 1 -0.16 0.01 0.12 -0.33 0.05 0.27 0.23 0.03 -0.18 21 1 -0.16 -0.01 0.12 0.33 0.05 -0.27 0.23 -0.03 -0.18 22 8 0.03 -0.01 -0.01 -0.08 -0.04 0.09 0.00 0.00 0.00 23 8 0.03 0.01 -0.01 0.08 -0.04 -0.09 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 886.8634 932.1037 952.8801 Red. masses -- 1.2231 7.9013 1.7319 Frc consts -- 0.5668 4.0446 0.9265 IR Inten -- 24.0851 1.4340 7.0745 Raman Activ -- 5.7838 5.1566 3.1748 Depolar (P) -- 0.6534 0.6499 0.7500 Depolar (U) -- 0.7904 0.7878 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.08 -0.01 0.00 -0.01 -0.13 0.00 -0.03 2 6 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.03 -0.02 0.02 3 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.02 -0.02 4 6 -0.02 0.02 0.08 -0.01 0.00 -0.01 0.13 0.00 0.03 5 1 -0.10 0.24 -0.31 0.02 -0.04 0.09 -0.21 -0.04 -0.18 6 1 0.35 -0.33 -0.02 -0.09 0.07 0.01 0.02 -0.08 -0.06 7 1 -0.10 -0.24 -0.31 0.02 0.04 0.09 0.21 -0.04 0.18 8 1 0.35 0.33 -0.02 -0.09 -0.07 0.01 -0.02 -0.08 0.06 9 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.03 0.11 10 1 0.11 -0.06 -0.07 -0.01 0.01 0.00 0.19 -0.10 0.05 11 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.03 -0.11 12 1 0.11 0.06 -0.07 -0.01 -0.01 0.00 -0.19 -0.10 -0.05 13 1 0.04 0.00 -0.08 -0.05 -0.01 0.03 -0.48 -0.11 0.29 14 1 0.04 0.00 -0.08 -0.05 0.01 0.03 0.48 -0.11 -0.29 15 6 0.01 0.00 -0.01 0.01 0.07 -0.09 0.01 0.00 -0.01 16 6 0.00 -0.01 0.00 0.30 0.02 0.28 -0.01 0.02 0.01 17 6 0.00 0.01 0.00 0.30 -0.02 0.28 0.01 0.02 -0.01 18 6 0.01 0.00 -0.01 0.01 -0.07 -0.09 -0.01 0.00 0.01 19 8 0.00 0.00 0.00 -0.31 0.00 -0.26 0.00 0.00 0.00 20 1 0.21 0.03 -0.15 0.38 0.18 0.13 -0.02 0.02 0.02 21 1 0.21 -0.03 -0.15 0.38 -0.18 0.13 0.02 0.02 -0.02 22 8 0.00 0.00 0.00 -0.07 0.09 -0.03 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.07 -0.09 -0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 960.9823 962.0061 1014.0416 Red. masses -- 2.3721 1.2659 7.5532 Frc consts -- 1.2907 0.6902 4.5761 IR Inten -- 0.6116 69.5009 95.5433 Raman Activ -- 3.0507 10.5388 0.2226 Depolar (P) -- 0.7499 0.4152 0.7500 Depolar (U) -- 0.8571 0.5868 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 -0.09 0.05 0.00 -0.01 0.00 -0.01 -0.01 2 6 0.10 0.16 0.01 -0.05 0.00 0.01 0.01 0.03 0.00 3 6 -0.10 0.16 0.00 -0.05 0.00 0.01 -0.01 0.03 0.00 4 6 0.08 -0.05 0.09 0.05 0.00 -0.01 0.00 -0.01 0.01 5 1 -0.07 -0.17 0.00 0.03 -0.20 0.12 0.01 -0.04 0.04 6 1 -0.27 -0.20 -0.16 -0.09 0.17 0.05 -0.06 -0.02 -0.02 7 1 0.07 -0.17 0.00 0.03 0.21 0.12 -0.01 -0.04 -0.04 8 1 0.27 -0.21 0.16 -0.09 -0.17 0.05 0.06 -0.02 0.02 9 6 0.04 -0.07 -0.01 -0.04 -0.01 0.03 -0.02 -0.01 -0.01 10 1 -0.12 -0.20 0.20 0.32 -0.06 -0.19 -0.02 -0.02 -0.01 11 6 -0.04 -0.07 0.01 -0.04 0.01 0.03 0.02 -0.01 0.01 12 1 0.12 -0.20 -0.21 0.32 0.06 -0.19 0.02 -0.02 0.01 13 1 0.09 0.22 -0.31 -0.04 0.00 0.02 -0.05 0.03 -0.03 14 1 -0.09 0.22 0.31 -0.04 0.00 0.02 0.05 0.03 0.03 15 6 -0.01 0.00 -0.02 0.02 0.00 -0.03 0.01 -0.12 0.03 16 6 0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.15 -0.05 -0.12 17 6 -0.02 -0.01 0.00 -0.03 0.02 0.00 0.15 -0.05 0.12 18 6 0.01 0.00 0.02 0.02 0.00 -0.03 -0.01 -0.12 -0.03 19 8 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 0.54 0.00 20 1 -0.04 -0.06 0.08 0.37 0.08 -0.32 -0.26 0.27 -0.34 21 1 0.04 -0.06 -0.08 0.37 -0.08 -0.32 0.26 0.27 0.34 22 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 -0.03 23 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 -0.17 0.03 28 29 30 A A A Frequencies -- 1072.5212 1073.5354 1105.5243 Red. masses -- 2.8707 1.5568 2.1435 Frc consts -- 1.9456 1.0571 1.5435 IR Inten -- 9.6735 16.0607 31.0052 Raman Activ -- 8.8602 8.9915 0.0222 Depolar (P) -- 0.2970 0.7500 0.7498 Depolar (U) -- 0.4580 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.18 0.05 -0.05 0.03 0.02 -0.06 0.04 -0.07 2 6 -0.01 -0.14 0.02 0.01 -0.06 -0.02 0.01 -0.11 0.00 3 6 -0.01 0.14 0.02 -0.01 -0.06 0.02 -0.01 -0.11 0.00 4 6 0.04 -0.18 0.05 0.05 0.03 -0.02 0.06 0.04 0.07 5 1 0.05 0.25 0.03 -0.10 0.06 -0.12 -0.01 0.06 0.03 6 1 0.19 0.24 0.08 0.15 0.03 0.03 -0.10 0.06 -0.07 7 1 0.05 -0.25 0.03 0.10 0.06 0.12 0.01 0.06 -0.03 8 1 0.19 -0.24 0.08 -0.15 0.03 -0.03 0.10 0.06 0.07 9 6 -0.05 -0.12 -0.10 0.05 0.03 0.03 0.13 0.05 0.04 10 1 -0.04 -0.13 -0.13 -0.07 0.03 0.12 -0.32 0.11 0.32 11 6 -0.05 0.13 -0.10 -0.05 0.03 -0.03 -0.13 0.05 -0.04 12 1 -0.04 0.13 -0.13 0.07 0.03 -0.12 0.32 0.11 -0.32 13 1 -0.04 0.11 0.44 0.28 -0.01 -0.09 0.21 -0.07 -0.07 14 1 -0.04 -0.11 0.44 -0.28 -0.01 0.09 -0.21 -0.07 0.07 15 6 -0.01 0.00 0.01 -0.05 -0.03 -0.04 0.04 0.03 0.04 16 6 0.01 -0.01 -0.01 0.07 0.01 -0.01 -0.07 -0.02 0.00 17 6 0.01 0.01 -0.01 -0.07 0.01 0.01 0.07 -0.02 0.00 18 6 0.00 0.00 0.01 0.05 -0.03 0.04 -0.04 0.03 -0.04 19 8 0.00 0.00 -0.01 0.00 0.06 0.00 0.00 -0.03 0.00 20 1 -0.02 -0.08 0.07 -0.38 -0.15 0.39 0.22 0.14 -0.30 21 1 -0.02 0.08 0.07 0.38 -0.15 -0.39 -0.22 0.14 0.30 22 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1119.9336 1148.3841 1164.4296 Red. masses -- 1.3557 1.5187 1.4037 Frc consts -- 1.0018 1.1801 1.1214 IR Inten -- 5.4725 0.3548 18.3378 Raman Activ -- 1.4161 0.9229 18.1417 Depolar (P) -- 0.1766 0.7500 0.3008 Depolar (U) -- 0.3001 0.8571 0.4625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.02 0.02 0.02 -0.10 -0.02 -0.03 -0.02 2 6 0.07 0.02 -0.02 0.00 -0.04 0.00 0.05 -0.01 0.01 3 6 0.07 -0.02 -0.02 0.00 -0.04 0.00 0.05 0.01 0.01 4 6 -0.02 0.05 -0.02 -0.02 0.02 0.10 -0.02 0.03 -0.02 5 1 0.02 0.03 0.01 0.14 -0.03 0.20 0.02 0.05 0.01 6 1 -0.08 -0.12 -0.05 -0.25 0.07 -0.08 -0.04 -0.07 -0.03 7 1 0.02 -0.03 0.01 -0.14 -0.03 -0.20 0.02 -0.05 0.01 8 1 -0.08 0.12 -0.05 0.25 0.07 0.08 -0.04 0.07 -0.03 9 6 -0.05 -0.01 0.03 -0.03 0.03 0.08 -0.02 -0.02 -0.01 10 1 0.33 -0.14 -0.15 0.45 -0.07 -0.18 0.09 -0.10 -0.04 11 6 -0.05 0.01 0.03 0.03 0.03 -0.08 -0.02 0.02 -0.01 12 1 0.33 0.14 -0.15 -0.45 -0.07 0.18 0.09 0.10 -0.04 13 1 -0.30 -0.11 0.29 0.24 0.01 -0.13 -0.09 -0.03 0.20 14 1 -0.30 0.11 0.29 -0.24 0.01 0.13 -0.09 0.03 0.20 15 6 0.00 0.00 0.02 0.02 0.02 0.02 -0.05 -0.02 -0.03 16 6 0.02 -0.04 -0.02 -0.01 -0.02 -0.03 0.03 0.07 0.02 17 6 0.02 0.04 -0.02 0.01 -0.02 0.03 0.03 -0.07 0.02 18 6 0.00 0.00 0.02 -0.02 0.02 -0.02 -0.05 0.02 -0.03 19 8 -0.01 0.00 -0.02 0.00 -0.02 0.00 0.05 0.00 0.04 20 1 -0.04 -0.27 0.21 -0.17 0.01 0.04 -0.25 0.54 -0.22 21 1 -0.04 0.27 0.21 0.17 0.01 -0.04 -0.25 -0.54 -0.22 22 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 23 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1167.2058 1181.8150 1185.9961 Red. masses -- 2.4006 1.8477 1.6200 Frc consts -- 1.9269 1.5205 1.3425 IR Inten -- 64.6956 1.5877 1.9323 Raman Activ -- 0.9659 9.7972 1.3205 Depolar (P) -- 0.7499 0.3941 0.7500 Depolar (U) -- 0.8571 0.5653 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.05 0.03 0.11 0.03 -0.07 0.00 0.08 2 6 -0.01 -0.03 0.01 -0.01 0.01 -0.08 0.09 -0.01 -0.05 3 6 0.01 -0.03 -0.01 -0.01 -0.01 -0.08 -0.09 -0.01 0.05 4 6 -0.02 0.01 0.05 0.03 -0.11 0.03 0.07 0.00 -0.08 5 1 0.07 -0.01 0.08 0.09 0.25 0.04 -0.16 0.09 -0.21 6 1 -0.14 0.04 -0.04 0.07 0.08 0.02 0.23 -0.11 0.04 7 1 -0.07 -0.01 -0.08 0.09 -0.25 0.04 0.16 0.09 0.21 8 1 0.14 0.03 0.04 0.07 -0.08 0.02 -0.23 -0.11 -0.04 9 6 0.00 0.02 0.03 0.00 0.11 0.07 -0.06 0.01 0.02 10 1 0.11 0.01 -0.04 0.08 0.37 -0.15 0.23 -0.03 -0.16 11 6 0.00 0.02 -0.03 0.00 -0.11 0.07 0.06 0.01 -0.02 12 1 -0.11 0.01 0.04 0.08 -0.37 -0.15 -0.23 -0.03 0.16 13 1 0.06 -0.02 -0.05 -0.42 -0.07 -0.11 0.32 0.08 -0.24 14 1 -0.06 -0.02 0.05 -0.42 0.07 -0.11 -0.32 0.08 0.24 15 6 -0.10 -0.09 -0.12 -0.01 -0.01 0.00 0.01 0.01 0.00 16 6 0.05 0.05 0.12 0.01 0.01 0.00 -0.04 -0.01 0.02 17 6 -0.05 0.05 -0.12 0.01 -0.01 0.00 0.04 -0.01 -0.02 18 6 0.10 -0.09 0.12 -0.01 0.01 0.00 -0.01 0.01 0.00 19 8 0.00 0.09 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 20 1 0.60 -0.14 -0.02 -0.09 0.10 -0.01 0.20 0.07 -0.19 21 1 -0.60 -0.14 0.02 -0.09 -0.10 -0.01 -0.20 0.08 0.19 22 8 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1301.8135 1310.5083 1324.9038 Red. masses -- 1.2276 2.4325 1.4237 Frc consts -- 1.2257 2.4614 1.4724 IR Inten -- 1.7913 235.2111 84.1850 Raman Activ -- 12.0456 49.6429 2.6735 Depolar (P) -- 0.7500 0.2578 0.2462 Depolar (U) -- 0.8571 0.4100 0.3952 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 2 6 -0.03 0.04 -0.06 0.02 -0.01 0.03 -0.01 0.00 0.01 3 6 0.03 0.04 0.06 0.02 0.01 0.03 -0.01 0.00 0.01 4 6 -0.01 0.01 -0.01 0.00 0.02 -0.01 0.01 0.00 0.00 5 1 0.03 0.09 0.00 0.05 0.05 0.04 0.02 -0.02 0.03 6 1 0.02 0.03 0.02 -0.11 -0.19 -0.08 -0.14 -0.25 -0.10 7 1 -0.03 0.09 0.00 0.05 -0.05 0.04 0.02 0.02 0.03 8 1 -0.02 0.03 -0.02 -0.11 0.19 -0.08 -0.14 0.25 -0.10 9 6 0.01 -0.04 0.03 -0.02 0.04 -0.02 0.00 0.02 -0.01 10 1 0.07 -0.35 0.21 -0.06 0.37 -0.22 -0.09 0.38 -0.20 11 6 -0.01 -0.04 -0.03 -0.02 -0.04 -0.02 0.00 -0.02 -0.01 12 1 -0.07 -0.35 -0.21 -0.06 -0.37 -0.22 -0.09 -0.38 -0.20 13 1 0.29 0.06 0.46 0.18 0.02 0.31 0.26 0.02 0.29 14 1 -0.29 0.06 -0.46 0.18 -0.02 0.31 0.26 -0.02 0.29 15 6 0.00 0.00 0.00 0.14 0.08 0.12 -0.08 -0.04 -0.08 16 6 -0.01 0.00 0.00 -0.07 0.05 -0.03 0.02 -0.02 0.03 17 6 0.01 0.00 0.00 -0.07 -0.05 -0.03 0.02 0.02 0.03 18 6 0.00 0.00 0.00 0.14 -0.08 0.12 -0.08 0.04 -0.08 19 8 0.00 0.00 0.00 -0.09 0.00 -0.08 0.05 0.00 0.05 20 1 0.05 0.01 -0.03 -0.02 0.18 -0.16 0.14 -0.14 0.06 21 1 -0.05 0.01 0.03 -0.02 -0.18 -0.16 0.14 0.14 0.06 22 8 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.01 0.01 0.01 23 8 0.00 0.00 0.00 -0.02 0.03 -0.02 0.01 -0.01 0.01 40 41 42 A A A Frequencies -- 1381.9423 1411.6025 1430.0272 Red. masses -- 1.1093 1.7969 1.0827 Frc consts -- 1.2482 2.1096 1.3045 IR Inten -- 4.0249 17.9463 1.2365 Raman Activ -- 10.0162 39.6956 5.5586 Depolar (P) -- 0.6897 0.2820 0.7500 Depolar (U) -- 0.8163 0.4399 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.04 -0.05 -0.09 -0.02 -0.03 0.00 0.04 2 6 -0.03 -0.01 0.03 0.08 0.00 0.07 -0.02 0.00 0.02 3 6 -0.03 0.01 0.03 0.08 0.00 0.07 0.02 0.00 -0.02 4 6 0.02 0.00 -0.04 -0.06 0.09 -0.02 0.03 0.00 -0.04 5 1 0.30 0.43 0.23 0.12 0.25 0.09 0.18 0.45 0.12 6 1 -0.18 -0.22 -0.13 0.26 0.44 0.19 -0.13 -0.45 -0.13 7 1 0.30 -0.43 0.23 0.12 -0.25 0.09 -0.18 0.45 -0.12 8 1 -0.18 0.22 -0.13 0.26 -0.44 0.19 0.14 -0.45 0.13 9 6 0.01 -0.01 0.00 -0.04 0.07 -0.07 0.01 0.00 0.01 10 1 0.02 -0.16 0.09 -0.05 0.13 -0.10 0.00 0.03 -0.01 11 6 0.01 0.01 0.00 -0.04 -0.07 -0.07 -0.01 0.00 -0.01 12 1 0.02 0.16 0.09 -0.05 -0.13 -0.10 0.00 0.03 0.01 13 1 -0.01 0.03 -0.14 -0.02 0.00 -0.04 -0.03 -0.01 -0.01 14 1 -0.01 -0.03 -0.14 -0.02 0.00 -0.04 0.03 -0.01 0.01 15 6 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 16 6 -0.02 0.01 0.01 -0.02 0.03 0.02 0.00 0.01 -0.01 17 6 -0.02 -0.01 0.01 -0.02 -0.03 0.02 0.00 0.01 0.01 18 6 0.00 0.00 -0.01 -0.01 0.01 -0.03 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.09 -0.04 -0.01 0.18 -0.10 0.02 0.00 -0.06 0.04 21 1 0.09 0.04 -0.01 0.18 0.10 0.02 0.00 -0.06 -0.04 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1456.9743 1517.2723 1533.1893 Red. masses -- 1.6116 1.3734 1.4124 Frc consts -- 2.0157 1.8629 1.9561 IR Inten -- 0.0003 5.6814 2.7766 Raman Activ -- 0.5616 0.2048 0.5698 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.07 0.09 0.05 -0.04 -0.01 -0.03 2 6 -0.01 0.00 0.00 0.00 -0.02 0.00 0.07 0.02 0.08 3 6 0.01 0.00 0.00 0.00 -0.02 0.00 -0.07 0.02 -0.08 4 6 -0.01 0.01 -0.01 -0.07 0.09 -0.05 0.04 -0.01 0.03 5 1 0.02 0.03 0.01 -0.20 -0.41 -0.14 0.03 0.06 0.05 6 1 -0.03 -0.08 -0.03 -0.21 -0.40 -0.15 0.03 0.07 0.00 7 1 -0.02 0.03 -0.01 0.20 -0.41 0.14 -0.03 0.06 -0.05 8 1 0.03 -0.08 0.03 0.21 -0.40 0.15 -0.03 0.07 0.00 9 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.06 0.01 10 1 0.01 -0.02 0.01 -0.02 0.11 -0.04 -0.09 0.42 -0.26 11 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.06 -0.01 12 1 -0.01 -0.02 -0.01 0.02 0.11 0.04 0.09 0.42 0.26 13 1 -0.02 0.00 0.00 0.09 -0.02 0.11 0.25 0.03 0.39 14 1 0.02 0.00 0.00 -0.09 -0.02 -0.11 -0.25 0.03 -0.39 15 6 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.10 -0.07 0.10 -0.01 0.00 -0.01 0.01 0.00 0.01 17 6 -0.10 -0.07 -0.10 0.01 0.00 0.01 -0.01 0.00 -0.01 18 6 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.26 0.58 -0.24 0.01 -0.02 0.01 -0.02 0.02 0.00 21 1 0.26 0.58 0.24 -0.01 -0.02 -0.01 0.02 0.02 0.00 22 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1549.1675 1606.6180 1653.2269 Red. masses -- 2.4010 1.7331 1.1184 Frc consts -- 3.3950 2.6358 1.8009 IR Inten -- 40.8259 5.1476 7.5794 Raman Activ -- 84.5624 2.3564 19.2126 Depolar (P) -- 0.3087 0.7365 0.7500 Depolar (U) -- 0.4717 0.8482 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.01 -0.01 0.03 -0.01 -0.04 0.04 -0.03 2 6 0.06 -0.06 0.03 0.07 0.00 0.11 0.00 -0.01 0.02 3 6 0.06 0.06 0.03 0.07 0.00 0.11 0.00 -0.01 -0.02 4 6 0.00 -0.07 0.01 -0.01 -0.03 -0.01 0.03 0.04 0.03 5 1 -0.17 -0.31 -0.07 -0.07 -0.11 -0.02 0.10 -0.24 0.42 6 1 -0.08 -0.24 -0.11 -0.09 -0.15 -0.09 0.44 -0.21 -0.08 7 1 -0.17 0.31 -0.07 -0.07 0.11 -0.02 -0.10 -0.24 -0.42 8 1 -0.08 0.24 -0.11 -0.09 0.15 -0.09 -0.44 -0.21 0.08 9 6 -0.01 0.08 -0.04 -0.02 -0.09 -0.03 -0.01 0.02 -0.03 10 1 0.02 -0.18 0.12 -0.10 0.25 -0.24 0.01 -0.10 0.03 11 6 -0.01 -0.08 -0.04 -0.02 0.09 -0.03 0.01 0.02 0.03 12 1 0.02 0.18 0.12 -0.10 -0.25 -0.24 -0.01 -0.09 -0.03 13 1 -0.21 0.04 -0.07 -0.28 0.00 -0.44 0.02 -0.01 0.03 14 1 -0.21 -0.04 -0.07 -0.28 0.00 -0.44 -0.02 -0.01 -0.03 15 6 -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.19 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 17 6 -0.04 -0.19 0.01 0.01 0.06 0.00 0.00 0.00 0.00 18 6 -0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.32 -0.15 0.13 -0.04 0.03 -0.05 0.01 0.00 0.00 21 1 0.32 0.15 0.13 -0.04 -0.03 -0.05 -0.01 0.00 0.00 22 8 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1661.4010 1685.2072 1721.6560 Red. masses -- 2.7368 1.2835 2.9326 Frc consts -- 4.4509 2.1477 5.1215 IR Inten -- 12.8208 4.9466 12.9208 Raman Activ -- 16.8115 18.4971 7.8260 Depolar (P) -- 0.5643 0.6609 0.7500 Depolar (U) -- 0.7215 0.7958 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.02 -0.04 0.01 -0.03 0.00 -0.01 0.01 2 6 0.02 -0.07 0.05 -0.02 0.03 -0.03 -0.09 0.07 -0.16 3 6 0.02 0.07 0.05 -0.02 -0.03 -0.03 0.09 0.07 0.16 4 6 -0.03 -0.05 -0.02 -0.04 -0.01 -0.03 0.00 -0.01 -0.01 5 1 0.03 -0.25 0.29 0.12 -0.18 0.42 0.06 -0.06 0.17 6 1 0.26 -0.24 -0.10 0.47 -0.15 -0.05 0.27 0.00 0.03 7 1 0.03 0.25 0.29 0.12 0.18 0.42 -0.06 -0.06 -0.17 8 1 0.26 0.24 -0.10 0.47 0.15 -0.05 -0.27 0.00 -0.03 9 6 -0.02 0.18 -0.07 0.01 -0.07 0.03 0.08 -0.11 0.17 10 1 0.05 -0.23 0.17 -0.01 0.08 -0.06 -0.01 0.46 -0.13 11 6 -0.02 -0.18 -0.07 0.01 0.07 0.03 -0.08 -0.11 -0.17 12 1 0.05 0.23 0.17 -0.01 -0.08 -0.06 0.01 0.46 0.13 13 1 0.00 0.07 0.07 0.00 -0.04 -0.01 -0.16 0.09 -0.20 14 1 0.00 -0.07 0.07 0.00 0.04 -0.01 0.16 0.09 0.20 15 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.17 0.01 0.00 0.05 -0.01 -0.01 0.00 0.00 17 6 0.01 0.17 0.01 0.00 -0.05 -0.01 0.01 0.00 0.00 18 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.12 0.07 -0.15 0.01 -0.01 0.05 0.03 0.00 -0.02 21 1 -0.12 -0.07 -0.15 0.01 0.01 0.05 -0.03 0.00 0.02 22 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1980.1200 2064.6567 3203.9819 Red. masses -- 12.7501 12.3290 1.0681 Frc consts -- 29.4543 30.9651 6.4600 IR Inten -- 655.9996 253.2612 14.9422 Raman Activ -- 21.6721 81.6263 53.2435 Depolar (P) -- 0.7500 0.1510 0.7500 Depolar (U) -- 0.8571 0.2623 0.8571 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 -0.05 0.02 0.01 2 6 -0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.02 -0.01 5 1 0.01 0.01 0.01 -0.01 -0.02 0.00 0.58 -0.20 -0.28 6 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.06 0.19 7 1 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.58 -0.20 0.28 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.06 -0.19 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.01 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 12 1 -0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.00 13 1 -0.05 0.00 0.00 -0.04 0.01 0.00 0.00 0.02 0.00 14 1 0.05 0.00 0.00 -0.04 -0.01 0.00 0.00 0.02 0.00 15 6 -0.24 0.51 -0.15 -0.20 0.54 -0.12 0.00 0.00 0.00 16 6 0.02 -0.06 0.02 0.04 -0.05 0.02 0.00 0.00 0.00 17 6 -0.02 -0.06 -0.02 0.04 0.05 0.02 0.00 0.00 0.00 18 6 0.24 0.51 0.15 -0.20 -0.54 -0.12 0.00 0.00 0.00 19 8 0.00 -0.02 0.00 0.02 0.00 0.02 0.00 0.00 0.00 20 1 -0.06 0.09 -0.05 -0.08 0.13 -0.03 0.00 0.00 0.00 21 1 0.06 0.09 0.05 -0.08 -0.13 -0.03 0.00 0.00 0.00 22 8 0.14 -0.34 0.08 0.12 -0.31 0.07 0.00 0.00 0.00 23 8 -0.14 -0.34 -0.08 0.12 0.31 0.07 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3223.1060 3245.7068 3268.0828 Red. masses -- 1.0643 1.0942 1.0987 Frc consts -- 6.5140 6.7914 6.9138 IR Inten -- 28.1808 8.4998 26.9931 Raman Activ -- 207.1737 32.5680 78.9835 Depolar (P) -- 0.1380 0.7500 0.7169 Depolar (U) -- 0.2425 0.8571 0.8351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.02 0.01 -0.06 0.02 0.01 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.02 0.00 -0.02 0.01 0.06 0.02 -0.01 -0.06 5 1 0.56 -0.19 -0.27 -0.16 0.06 0.06 -0.23 0.09 0.10 6 1 -0.03 -0.09 0.26 -0.03 -0.24 0.63 -0.03 -0.23 0.61 7 1 0.56 0.19 -0.27 0.16 0.06 -0.06 -0.23 -0.09 0.10 8 1 -0.03 0.09 0.26 0.03 -0.24 -0.64 -0.03 0.23 0.61 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 14 1 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 21 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3351.6638 3355.9074 3369.9857 Red. masses -- 1.0867 1.0884 1.0930 Frc consts -- 7.1927 7.2222 7.3134 IR Inten -- 0.5985 0.6194 5.4154 Raman Activ -- 18.0935 98.0901 28.4492 Depolar (P) -- 0.7500 0.5647 0.7500 Depolar (U) -- 0.8571 0.7218 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.04 0.01 3 6 0.01 -0.05 0.00 0.01 -0.06 -0.01 0.00 -0.04 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 9 6 0.02 0.02 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 -0.04 10 1 -0.22 -0.22 -0.31 0.14 0.14 0.19 0.28 0.27 0.40 11 6 -0.02 0.02 -0.03 -0.01 0.01 -0.02 0.02 -0.02 0.04 12 1 0.22 -0.21 0.31 0.14 -0.14 0.19 -0.28 0.27 -0.40 13 1 -0.08 0.54 0.04 -0.10 0.64 0.05 -0.07 0.43 0.04 14 1 0.08 0.55 -0.04 -0.10 -0.64 0.05 0.06 0.43 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 21 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3384.8392 3454.8223 3473.1938 Red. masses -- 1.0979 1.0907 1.1004 Frc consts -- 7.4110 7.6700 7.8208 IR Inten -- 3.2189 0.5704 2.0918 Raman Activ -- 150.2237 43.0013 76.3383 Depolar (P) -- 0.1575 0.7500 0.1333 Depolar (U) -- 0.2722 0.8571 0.2353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 7 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.33 0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.33 -0.32 0.46 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.27 -0.02 0.00 -0.02 0.00 0.00 0.01 0.00 14 1 0.04 0.27 -0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.03 0.04 0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 -0.03 0.04 -0.04 -0.02 0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.28 -0.42 -0.49 0.27 0.42 0.49 21 1 0.00 0.00 0.00 0.28 -0.42 0.49 0.28 -0.43 0.49 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1459.422672016.544332683.61141 X 0.99983 0.00000 0.01856 Y 0.00000 1.00000 0.00000 Z -0.01856 0.00000 0.99983 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05935 0.04295 0.03228 Rotational constants (GHZ): 1.23661 0.89497 0.67250 1 imaginary frequencies ignored. Zero-point vibrational energy 513190.3 (Joules/Mol) 122.65542 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 93.51 204.36 219.41 275.80 288.55 (Kelvin) 375.09 378.36 583.01 630.79 708.14 855.11 889.81 915.31 934.64 984.98 1150.65 1174.07 1197.11 1215.16 1240.40 1276.00 1341.09 1370.98 1382.64 1384.11 1458.98 1543.12 1544.58 1590.60 1611.33 1652.27 1675.35 1679.35 1700.37 1706.38 1873.02 1885.53 1906.24 1988.30 2030.98 2057.49 2096.26 2183.01 2205.91 2228.90 2311.56 2378.62 2390.38 2424.63 2477.08 2848.95 2970.58 4609.81 4637.32 4669.84 4702.04 4822.29 4828.40 4848.65 4870.02 4970.71 4997.14 Zero-point correction= 0.195464 (Hartree/Particle) Thermal correction to Energy= 0.204890 Thermal correction to Enthalpy= 0.205834 Thermal correction to Gibbs Free Energy= 0.160236 Sum of electronic and zero-point Energies= -605.414904 Sum of electronic and thermal Energies= -605.405478 Sum of electronic and thermal Enthalpies= -605.404534 Sum of electronic and thermal Free Energies= -605.450133 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.570 36.965 95.970 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.447 Vibrational 126.793 31.003 24.085 Vibration 1 0.597 1.971 4.299 Vibration 2 0.616 1.911 2.776 Vibration 3 0.619 1.900 2.641 Vibration 4 0.634 1.851 2.211 Vibration 5 0.638 1.839 2.128 Vibration 6 0.669 1.745 1.657 Vibration 7 0.670 1.741 1.642 Vibration 8 0.770 1.459 0.944 Vibration 9 0.799 1.386 0.832 Vibration 10 0.848 1.267 0.678 Vibration 11 0.952 1.044 0.460 Vibration 12 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.198119D-73 -73.703073 -169.707597 Total V=0 0.159907D+17 16.203867 37.310783 Vib (Bot) 0.210868D-87 -87.675989 -201.881426 Vib (Bot) 1 0.317527D+01 0.501780 1.155392 Vib (Bot) 2 0.143076D+01 0.155568 0.358209 Vib (Bot) 3 0.132866D+01 0.123412 0.284167 Vib (Bot) 4 0.104344D+01 0.018466 0.042520 Vib (Bot) 5 0.994011D+00 -0.002609 -0.006007 Vib (Bot) 6 0.744781D+00 -0.127971 -0.294665 Vib (Bot) 7 0.737505D+00 -0.132235 -0.304482 Vib (Bot) 8 0.438178D+00 -0.358349 -0.825129 Vib (Bot) 9 0.394798D+00 -0.403625 -0.929380 Vib (Bot) 10 0.336240D+00 -0.473351 -1.089931 Vib (Bot) 11 0.252704D+00 -0.597387 -1.375535 Vib (Bot) 12 0.236849D+00 -0.625528 -1.440331 Vib (V=0) 0.170197D+03 2.230951 5.136954 Vib (V=0) 1 0.371439D+01 0.569888 1.312215 Vib (V=0) 2 0.201561D+01 0.304408 0.700924 Vib (V=0) 3 0.191962D+01 0.283216 0.652128 Vib (V=0) 4 0.165705D+01 0.219335 0.505038 Vib (V=0) 5 0.161268D+01 0.207548 0.477897 Vib (V=0) 6 0.139705D+01 0.145212 0.334363 Vib (V=0) 7 0.139102D+01 0.143333 0.330036 Vib (V=0) 8 0.116483D+01 0.066263 0.152576 Vib (V=0) 9 0.113708D+01 0.055789 0.128460 Vib (V=0) 10 0.110254D+01 0.042395 0.097619 Vib (V=0) 11 0.106023D+01 0.025401 0.058487 Vib (V=0) 12 0.105326D+01 0.022536 0.051891 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100601D+07 6.002601 13.821499 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005182 -0.000005297 -0.000008239 2 6 0.000007499 -0.000008520 0.000015948 3 6 -0.000002561 0.000003416 0.000003782 4 6 0.000002270 0.000001055 0.000002398 5 1 0.000000260 -0.000000143 0.000000559 6 1 -0.000000807 -0.000000318 -0.000000135 7 1 0.000000345 0.000001463 0.000001947 8 1 -0.000001703 0.000006435 0.000001003 9 6 -0.000002121 0.000003392 -0.000007649 10 1 -0.000000700 0.000003497 -0.000001374 11 6 -0.000001463 -0.000002037 -0.000006614 12 1 -0.000001562 -0.000000263 0.000001267 13 1 0.000002289 -0.000004874 0.000000414 14 1 -0.000001203 -0.000000383 -0.000001632 15 6 -0.000003883 -0.000008465 0.000000580 16 6 0.000007667 0.000004366 -0.000003315 17 6 0.000014650 -0.000003071 0.000013855 18 6 -0.000020254 -0.000001788 -0.000014838 19 8 0.000006545 -0.000005225 0.000004794 20 1 0.000001563 0.000003862 0.000004715 21 1 0.000000239 0.000004332 -0.000003655 22 8 -0.000002490 0.000009530 -0.000002704 23 8 0.000000603 -0.000000962 -0.000001107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020254 RMS 0.000005744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010927 RMS 0.000001456 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 --- -0.01771 0.00032 0.00146 0.00310 0.00339 Eigenvalues --- 0.00404 0.00601 0.00693 0.00701 0.00761 Eigenvalues --- 0.00943 0.00964 0.01173 0.01208 0.01348 Eigenvalues --- 0.01403 0.01561 0.01759 0.01945 0.02307 Eigenvalues --- 0.02355 0.02404 0.02529 0.02646 0.02683 Eigenvalues --- 0.02990 0.03423 0.03835 0.03974 0.04117 Eigenvalues --- 0.05189 0.05295 0.06609 0.06902 0.07316 Eigenvalues --- 0.07356 0.08274 0.08320 0.08734 0.11447 Eigenvalues --- 0.11937 0.14016 0.15234 0.17592 0.20123 Eigenvalues --- 0.25721 0.26071 0.26863 0.27077 0.28178 Eigenvalues --- 0.28488 0.29449 0.29557 0.29598 0.32962 Eigenvalues --- 0.33943 0.36596 0.36997 0.40041 0.40190 Eigenvalues --- 0.47465 1.00759 1.02321 Eigenvalue 1 is -1.77D-02 should be greater than 0.000000 Eigenvector: R9 R16 R32 R33 R17 1 0.31157 0.31027 0.20894 0.20861 0.16386 R11 R10 R15 R26 R30 1 0.16269 0.14001 0.13903 0.13104 0.13076 Angle between quadratic step and forces= 82.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005052 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86802 0.00000 0.00000 0.00002 0.00002 2.86804 R2 2.94833 -0.00001 0.00000 -0.00002 -0.00002 2.94831 R3 2.05032 0.00000 0.00000 0.00000 0.00000 2.05032 R4 2.04407 0.00000 0.00000 0.00000 0.00000 2.04407 R5 5.25770 0.00000 0.00000 0.00001 0.00001 5.25771 R6 5.13895 0.00000 0.00000 0.00007 0.00007 5.13902 R7 2.59036 -0.00001 0.00000 -0.00004 -0.00004 2.59032 R8 2.02961 0.00000 0.00000 0.00000 0.00000 2.02961 R9 4.21604 0.00000 0.00000 0.00001 0.00001 4.21604 R10 5.23596 0.00000 0.00000 0.00005 0.00005 5.23601 R11 4.64995 0.00000 0.00000 0.00001 0.00001 4.64996 R12 2.86804 0.00000 0.00000 0.00000 0.00000 2.86804 R13 2.59034 0.00000 0.00000 -0.00002 -0.00002 2.59032 R14 2.02960 0.00000 0.00000 0.00001 0.00001 2.02961 R15 5.23606 0.00000 0.00000 -0.00005 -0.00005 5.23601 R16 4.21593 0.00000 0.00000 0.00012 0.00012 4.21604 R17 4.64987 0.00000 0.00000 0.00009 0.00009 4.64996 R18 2.05031 0.00000 0.00000 0.00000 0.00000 2.05032 R19 2.04408 0.00000 0.00000 -0.00001 -0.00001 2.04407 R20 5.25757 0.00000 0.00000 0.00013 0.00013 5.25771 R21 5.13896 0.00000 0.00000 0.00006 0.00006 5.13902 R22 5.22643 0.00000 0.00000 -0.00012 -0.00012 5.22631 R23 5.22599 0.00000 0.00000 0.00032 0.00032 5.22631 R24 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R25 2.63843 0.00000 0.00000 0.00002 0.00002 2.63845 R26 5.24368 0.00000 0.00000 -0.00003 -0.00003 5.24365 R27 5.38148 0.00000 0.00000 -0.00003 -0.00003 5.38145 R28 2.02614 0.00000 0.00000 0.00000 0.00000 2.02614 R29 5.38147 0.00000 0.00000 -0.00001 -0.00001 5.38145 R30 5.24359 0.00000 0.00000 0.00006 0.00006 5.24365 R31 5.45365 0.00000 0.00000 -0.00015 -0.00015 5.45350 R32 4.93858 0.00000 0.00000 0.00009 0.00009 4.93867 R33 4.93869 0.00000 0.00000 -0.00002 -0.00002 4.93867 R34 5.45340 0.00000 0.00000 0.00011 0.00011 5.45350 R35 2.79827 0.00000 0.00000 -0.00002 -0.00002 2.79825 R36 2.63449 0.00000 0.00000 0.00001 0.00001 2.63450 R37 2.25206 -0.00001 0.00000 -0.00001 -0.00001 2.25205 R38 2.58926 0.00000 0.00000 -0.00003 -0.00003 2.58923 R39 2.01273 0.00000 0.00000 -0.00002 -0.00002 2.01271 R40 2.79832 -0.00001 0.00000 -0.00007 -0.00007 2.79825 R41 2.01270 0.00000 0.00000 0.00001 0.00001 2.01271 R42 2.63447 0.00001 0.00000 0.00003 0.00003 2.63450 R43 2.25205 0.00000 0.00000 0.00000 0.00000 2.25205 A1 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96300 A2 1.86470 0.00000 0.00000 -0.00001 -0.00001 1.86469 A3 1.93122 0.00000 0.00000 0.00001 0.00001 1.93123 A4 1.89847 0.00000 0.00000 0.00000 0.00000 1.89846 A5 1.93863 0.00000 0.00000 0.00001 0.00001 1.93864 A6 1.53657 0.00000 0.00000 0.00008 0.00008 1.53664 A7 1.77249 0.00000 0.00000 0.00012 0.00012 1.77261 A8 1.86323 0.00000 0.00000 0.00001 0.00001 1.86324 A9 2.76882 0.00000 0.00000 -0.00004 -0.00004 2.76878 A10 2.60689 0.00000 0.00000 -0.00012 -0.00012 2.60677 A11 0.98727 0.00000 0.00000 -0.00004 -0.00004 0.98723 A12 2.09678 0.00000 0.00000 0.00002 0.00002 2.09680 A13 2.03522 0.00000 0.00000 -0.00002 -0.00002 2.03520 A14 2.19882 0.00000 0.00000 -0.00003 -0.00003 2.19880 A15 2.07994 0.00000 0.00000 0.00001 0.00001 2.07995 A16 2.15472 0.00000 0.00000 -0.00001 -0.00001 2.15472 A17 1.44889 0.00000 0.00000 -0.00005 -0.00005 1.44884 A18 0.86893 0.00000 0.00000 -0.00002 -0.00002 0.86890 A19 2.09683 0.00000 0.00000 -0.00002 -0.00002 2.09680 A20 2.03517 0.00000 0.00000 0.00003 0.00003 2.03520 A21 2.19877 0.00000 0.00000 0.00002 0.00002 2.19880 A22 2.07995 0.00000 0.00000 0.00000 0.00000 2.07995 A23 2.15474 0.00000 0.00000 -0.00002 -0.00002 2.15472 A24 1.44882 0.00000 0.00000 0.00002 0.00002 1.44884 A25 0.86891 0.00000 0.00000 0.00000 0.00000 0.86890 A26 1.96299 0.00000 0.00000 0.00002 0.00002 1.96300 A27 1.89847 0.00000 0.00000 -0.00001 -0.00001 1.89846 A28 1.93868 0.00000 0.00000 -0.00004 -0.00004 1.93864 A29 1.53672 0.00000 0.00000 -0.00008 -0.00008 1.53664 A30 1.77273 0.00000 0.00000 -0.00012 -0.00012 1.77261 A31 1.86471 0.00000 0.00000 -0.00002 -0.00002 1.86469 A32 1.93119 0.00000 0.00000 0.00004 0.00004 1.93123 A33 1.86322 0.00000 0.00000 0.00002 0.00002 1.86324 A34 2.76875 0.00000 0.00000 0.00002 0.00002 2.76878 A35 2.60663 0.00000 0.00000 0.00014 0.00014 2.60677 A36 0.98713 0.00000 0.00000 0.00010 0.00010 0.98723 A37 2.09493 0.00000 0.00000 -0.00002 -0.00002 2.09490 A38 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 A39 2.08567 0.00000 0.00000 0.00003 0.00003 2.08569 A40 2.01695 0.00000 0.00000 -0.00002 -0.00002 2.01693 A41 1.49889 0.00000 0.00000 0.00000 0.00000 1.49889 A42 1.56610 0.00000 0.00000 0.00000 0.00000 1.56610 A43 1.72910 0.00000 0.00000 -0.00003 -0.00003 1.72906 A44 2.07490 0.00000 0.00000 0.00000 0.00000 2.07490 A45 2.09489 0.00000 0.00000 0.00001 0.00001 2.09490 A46 2.08569 0.00000 0.00000 0.00000 0.00000 2.08569 A47 1.72903 0.00000 0.00000 0.00003 0.00003 1.72906 A48 1.56612 0.00000 0.00000 -0.00001 -0.00001 1.56610 A49 1.49887 0.00000 0.00000 0.00002 0.00002 1.49889 A50 2.01690 0.00000 0.00000 0.00003 0.00003 2.01693 A51 1.94670 0.00000 0.00000 -0.00001 -0.00001 1.94669 A52 1.80308 0.00000 0.00000 -0.00002 -0.00002 1.80306 A53 0.75499 0.00000 0.00000 0.00001 0.00001 0.75500 A54 1.51502 0.00000 0.00000 -0.00003 -0.00003 1.51499 A55 1.88268 0.00000 0.00000 0.00002 0.00002 1.88270 A56 2.26998 0.00000 0.00000 -0.00002 -0.00002 2.26997 A57 1.44084 0.00000 0.00000 -0.00004 -0.00004 1.44080 A58 1.85213 0.00000 0.00000 0.00000 0.00000 1.85212 A59 2.29251 0.00000 0.00000 0.00000 0.00000 2.29252 A60 2.13850 0.00000 0.00000 0.00000 0.00000 2.13850 A61 0.86607 0.00000 0.00000 -0.00004 -0.00004 0.86602 A62 1.87821 0.00000 0.00000 0.00000 0.00000 1.87822 A63 0.93500 0.00000 0.00000 -0.00003 -0.00003 0.93497 A64 0.84486 0.00000 0.00000 -0.00001 -0.00001 0.84485 A65 2.22113 0.00000 0.00000 -0.00008 -0.00008 2.22106 A66 1.60491 0.00000 0.00000 0.00004 0.00004 1.60495 A67 1.30645 0.00000 0.00000 -0.00005 -0.00005 1.30640 A68 0.96550 0.00000 0.00000 -0.00003 -0.00003 0.96547 A69 2.44647 0.00000 0.00000 -0.00012 -0.00012 2.44635 A70 1.74663 0.00000 0.00000 0.00007 0.00007 1.74670 A71 0.94322 0.00000 0.00000 -0.00002 -0.00002 0.94320 A72 0.80412 0.00000 0.00000 -0.00001 -0.00001 0.80410 A73 1.57551 0.00000 0.00000 -0.00002 -0.00002 1.57549 A74 2.06790 0.00000 0.00000 -0.00001 -0.00001 2.06788 A75 2.29639 0.00000 0.00000 0.00000 0.00000 2.29639 A76 1.31673 0.00000 0.00000 0.00003 0.00003 1.31676 A77 1.88797 0.00000 0.00000 0.00001 0.00001 1.88798 A78 2.10305 0.00000 0.00000 0.00001 0.00001 2.10306 A79 2.21554 0.00000 0.00000 0.00000 0.00000 2.21555 A80 0.93497 0.00000 0.00000 0.00001 0.00001 0.93497 A81 0.84486 0.00000 0.00000 0.00000 0.00000 0.84485 A82 1.60499 0.00000 0.00000 -0.00004 -0.00004 1.60495 A83 2.22102 0.00000 0.00000 0.00004 0.00004 2.22106 A84 0.86600 0.00000 0.00000 0.00002 0.00002 0.86602 A85 1.87823 0.00000 0.00000 -0.00001 -0.00001 1.87822 A86 1.30638 0.00000 0.00000 0.00002 0.00002 1.30640 A87 0.96544 0.00000 0.00000 0.00002 0.00002 0.96547 A88 1.74679 0.00000 0.00000 -0.00008 -0.00008 1.74670 A89 2.44627 0.00000 0.00000 0.00008 0.00008 2.44635 A90 0.94315 0.00000 0.00000 0.00005 0.00005 0.94320 A91 0.80410 0.00000 0.00000 0.00000 0.00000 0.80410 A92 1.57546 0.00000 0.00000 0.00003 0.00003 1.57549 A93 2.06789 0.00000 0.00000 -0.00001 -0.00001 2.06788 A94 2.29639 0.00000 0.00000 0.00000 0.00000 2.29639 A95 1.31680 0.00000 0.00000 -0.00004 -0.00004 1.31676 A96 1.88797 0.00000 0.00000 0.00001 0.00001 1.88798 A97 2.21554 0.00000 0.00000 0.00001 0.00001 2.21555 A98 2.10309 0.00000 0.00000 -0.00003 -0.00003 2.10306 A99 1.94669 0.00000 0.00000 0.00001 0.00001 1.94669 A100 1.80303 0.00000 0.00000 0.00002 0.00002 1.80306 A101 0.75501 0.00000 0.00000 -0.00001 -0.00001 0.75500 A102 1.51497 0.00000 0.00000 0.00003 0.00003 1.51499 A103 1.88270 0.00000 0.00000 0.00000 0.00000 1.88270 A104 2.26995 0.00000 0.00000 0.00002 0.00002 2.26997 A105 1.44076 0.00000 0.00000 0.00004 0.00004 1.44080 A106 1.85211 0.00000 0.00000 0.00001 0.00001 1.85212 A107 2.29252 0.00000 0.00000 0.00000 0.00000 2.29252 A108 2.13851 0.00000 0.00000 -0.00001 -0.00001 2.13850 A109 1.93227 0.00000 0.00000 -0.00002 -0.00002 1.93224 D1 -0.56518 0.00000 0.00000 0.00013 0.00013 -0.56505 D2 2.97602 0.00000 0.00000 0.00010 0.00010 2.97612 D3 1.15562 0.00000 0.00000 0.00009 0.00009 1.15572 D4 1.51666 0.00000 0.00000 0.00011 0.00011 1.51677 D5 -1.22533 0.00000 0.00000 0.00008 0.00008 -1.22525 D6 -3.04572 0.00000 0.00000 0.00008 0.00008 -3.04565 D7 -2.74463 0.00000 0.00000 0.00011 0.00011 -2.74452 D8 0.79656 0.00000 0.00000 0.00009 0.00009 0.79665 D9 -1.02383 0.00000 0.00000 0.00008 0.00008 -1.02375 D10 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D11 2.06221 0.00000 0.00000 -0.00019 -0.00019 2.06201 D12 -2.17520 0.00000 0.00000 -0.00020 -0.00020 -2.17539 D13 -0.84482 0.00000 0.00000 -0.00012 -0.00012 -0.84494 D14 -1.15588 0.00000 0.00000 -0.00013 -0.00013 -1.15601 D15 -2.06187 0.00000 0.00000 -0.00014 -0.00014 -2.06201 D16 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D17 2.04595 0.00000 0.00000 -0.00017 -0.00017 2.04578 D18 -2.90686 0.00000 0.00000 -0.00009 -0.00009 -2.90695 D19 3.06527 0.00000 0.00000 -0.00011 -0.00011 3.06516 D20 2.17555 0.00000 0.00000 -0.00015 -0.00015 2.17539 D21 -2.04560 0.00000 0.00000 -0.00018 -0.00018 -2.04578 D22 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D23 1.33056 0.00000 0.00000 -0.00010 -0.00010 1.33045 D24 1.01950 0.00000 0.00000 -0.00012 -0.00012 1.01938 D25 0.84505 0.00000 0.00000 -0.00011 -0.00011 0.84494 D26 2.90710 0.00000 0.00000 -0.00014 -0.00014 2.90695 D27 -1.33031 0.00000 0.00000 -0.00015 -0.00015 -1.33045 D28 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D29 -0.31099 0.00000 0.00000 -0.00008 -0.00008 -0.31107 D30 1.15615 0.00000 0.00000 -0.00014 -0.00014 1.15601 D31 -3.06499 0.00000 0.00000 -0.00017 -0.00017 -3.06516 D32 -1.01921 0.00000 0.00000 -0.00018 -0.00018 -1.01938 D33 0.31117 0.00000 0.00000 -0.00010 -0.00010 0.31107 D34 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D35 -1.55148 0.00000 0.00000 0.00007 0.00007 -1.55141 D36 -2.60122 0.00000 0.00000 0.00007 0.00007 -2.60115 D37 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D38 -2.00227 0.00000 0.00000 0.00014 0.00014 -2.00212 D39 0.94102 0.00000 0.00000 0.00023 0.00023 0.94125 D40 -0.10872 0.00000 0.00000 0.00024 0.00024 -0.10848 D41 2.49237 0.00000 0.00000 0.00030 0.00030 2.49267 D42 0.49023 0.00000 0.00000 0.00031 0.00031 0.49054 D43 -2.79286 0.00000 0.00000 -0.00001 -0.00001 -2.79287 D44 0.60056 0.00000 0.00000 -0.00002 -0.00002 0.60055 D45 -0.06101 0.00000 0.00000 0.00001 0.00001 -0.06100 D46 -2.95077 0.00000 0.00000 0.00000 0.00000 -2.95077 D47 1.71314 0.00000 0.00000 -0.00005 -0.00005 1.71309 D48 -1.17662 0.00000 0.00000 -0.00006 -0.00006 -1.17668 D49 -1.55462 0.00000 0.00000 0.00005 0.00005 -1.55457 D50 2.39994 0.00000 0.00000 0.00004 0.00004 2.39998 D51 -2.15953 0.00000 0.00000 -0.00003 -0.00003 -2.15955 D52 1.79503 0.00000 0.00000 -0.00004 -0.00004 1.79499 D53 2.01427 0.00000 0.00000 -0.00007 -0.00007 2.01420 D54 0.56494 0.00000 0.00000 0.00011 0.00011 0.56505 D55 -1.51690 0.00000 0.00000 0.00013 0.00013 -1.51677 D56 2.74442 0.00000 0.00000 0.00010 0.00010 2.74452 D57 -2.97624 0.00000 0.00000 0.00013 0.00013 -2.97612 D58 1.22510 0.00000 0.00000 0.00015 0.00015 1.22525 D59 -0.79677 0.00000 0.00000 0.00012 0.00012 -0.79665 D60 -1.15581 0.00000 0.00000 0.00009 0.00009 -1.15572 D61 3.04553 0.00000 0.00000 0.00011 0.00011 3.04565 D62 1.02367 0.00000 0.00000 0.00008 0.00008 1.02375 D63 -0.60054 0.00000 0.00000 0.00000 0.00000 -0.60055 D64 2.79291 0.00000 0.00000 -0.00005 -0.00005 2.79287 D65 2.95079 0.00000 0.00000 -0.00003 -0.00003 2.95077 D66 0.06107 0.00000 0.00000 -0.00007 -0.00007 0.06100 D67 1.17673 0.00000 0.00000 -0.00004 -0.00004 1.17668 D68 -1.71300 0.00000 0.00000 -0.00009 -0.00009 -1.71309 D69 1.55449 0.00000 0.00000 0.00008 0.00008 1.55457 D70 -2.40004 0.00000 0.00000 0.00006 0.00006 -2.39998 D71 2.15955 0.00000 0.00000 0.00000 0.00000 2.15955 D72 -1.79498 0.00000 0.00000 -0.00001 -0.00001 -1.79499 D73 1.55134 0.00000 0.00000 0.00008 0.00008 1.55141 D74 2.60107 0.00000 0.00000 0.00008 0.00008 2.60115 D75 2.00197 0.00000 0.00000 0.00015 0.00015 2.00212 D76 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D77 -0.94162 0.00000 0.00000 0.00037 0.00037 -0.94126 D78 0.10811 0.00000 0.00000 0.00037 0.00037 0.10848 D79 -0.49099 0.00000 0.00000 0.00045 0.00045 -0.49054 D80 -2.49310 0.00000 0.00000 0.00043 0.00043 -2.49267 D81 0.97315 0.00000 0.00000 -0.00004 -0.00004 0.97312 D82 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D83 2.89112 0.00000 0.00000 0.00000 0.00000 2.89112 D84 1.31365 0.00000 0.00000 -0.00004 -0.00004 1.31361 D85 0.80468 0.00000 0.00000 -0.00002 -0.00002 0.80466 D86 -2.89108 0.00000 0.00000 -0.00004 -0.00004 -2.89112 D87 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D88 -1.57747 0.00000 0.00000 -0.00004 -0.00004 -1.57751 D89 -2.08644 0.00000 0.00000 -0.00002 -0.00002 -2.08646 D90 -0.80461 0.00000 0.00000 -0.00006 -0.00006 -0.80466 D91 2.08647 0.00000 0.00000 -0.00001 -0.00001 2.08646 D92 0.50901 0.00000 0.00000 -0.00005 -0.00005 0.50895 D93 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D94 -1.31356 0.00000 0.00000 -0.00006 -0.00006 -1.31361 D95 1.57752 0.00000 0.00000 -0.00001 -0.00001 1.57751 D96 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D97 -0.50891 0.00000 0.00000 -0.00004 -0.00004 -0.50895 D98 -2.52787 0.00000 0.00000 0.00003 0.00003 -2.52784 D99 -2.38581 0.00000 0.00000 0.00000 0.00000 -2.38581 D100 -1.40670 0.00000 0.00000 0.00002 0.00002 -1.40668 D101 2.14546 0.00000 0.00000 0.00010 0.00010 2.14556 D102 -1.81056 0.00000 0.00000 0.00012 0.00012 -1.81043 D103 1.60978 0.00000 0.00000 0.00000 0.00000 1.60978 D104 1.75184 0.00000 0.00000 -0.00002 -0.00002 1.75182 D105 2.73095 0.00000 0.00000 -0.00001 -0.00001 2.73094 D106 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D107 2.32709 0.00000 0.00000 0.00010 0.00010 2.32719 D108 -1.66789 0.00000 0.00000 0.00003 0.00003 -1.66786 D109 1.48131 0.00000 0.00000 0.00009 0.00009 1.48140 D110 -0.66925 0.00000 0.00000 0.00009 0.00009 -0.66916 D111 2.53419 0.00000 0.00000 0.00001 0.00001 2.53419 D112 -0.59980 0.00000 0.00000 0.00006 0.00006 -0.59974 D113 -2.75036 0.00000 0.00000 0.00007 0.00007 -2.75030 D114 -2.53419 0.00000 0.00000 0.00000 0.00000 -2.53419 D115 0.59965 0.00000 0.00000 0.00009 0.00009 0.59974 D116 2.75022 0.00000 0.00000 0.00008 0.00008 2.75030 D117 1.66786 0.00000 0.00000 0.00000 0.00000 1.66786 D118 -1.48148 0.00000 0.00000 0.00008 0.00008 -1.48140 D119 0.66908 0.00000 0.00000 0.00008 0.00008 0.66916 D120 -1.60979 0.00000 0.00000 0.00001 0.00001 -1.60978 D121 -1.75181 0.00000 0.00000 -0.00001 -0.00001 -1.75182 D122 -2.73094 0.00000 0.00000 0.00000 0.00000 -2.73094 D123 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D124 -2.32728 0.00000 0.00000 0.00009 0.00009 -2.32719 D125 2.52784 0.00000 0.00000 0.00000 0.00000 2.52784 D126 2.38582 0.00000 0.00000 -0.00001 -0.00001 2.38581 D127 1.40669 0.00000 0.00000 -0.00001 -0.00001 1.40668 D128 -2.14563 0.00000 0.00000 0.00007 0.00007 -2.14556 D129 1.81034 0.00000 0.00000 0.00009 0.00009 1.81043 D130 -0.94786 0.00000 0.00000 0.00003 0.00003 -0.94783 D131 -1.97360 0.00000 0.00000 0.00006 0.00006 -1.97354 D132 -1.78257 0.00000 0.00000 -0.00003 -0.00003 -1.78261 D133 -2.23252 0.00000 0.00000 0.00000 0.00000 -2.23252 D134 0.08749 0.00000 0.00000 -0.00001 -0.00001 0.08748 D135 2.84576 0.00000 0.00000 0.00005 0.00005 2.84581 D136 1.34830 0.00000 0.00000 -0.00001 -0.00001 1.34830 D137 0.89835 0.00000 0.00000 0.00003 0.00003 0.89838 D138 -3.06482 0.00000 0.00000 0.00001 0.00001 -3.06481 D139 -0.30655 0.00000 0.00000 0.00007 0.00007 -0.30648 D140 -1.13116 0.00000 0.00000 -0.00005 -0.00005 -1.13121 D141 -1.37267 0.00000 0.00000 -0.00001 -0.00001 -1.37267 D142 -1.36573 0.00000 0.00000 -0.00008 -0.00008 -1.36582 D143 -0.14655 0.00000 0.00000 0.00001 0.00001 -0.14654 D144 3.00458 0.00000 0.00000 -0.00001 -0.00001 3.00457 D145 -0.51579 0.00000 0.00000 -0.00008 -0.00008 -0.51586 D146 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D147 -0.88405 0.00000 0.00000 -0.00010 -0.00010 -0.88414 D148 0.41894 0.00000 0.00000 -0.00007 -0.00007 0.41887 D149 0.02454 0.00000 0.00000 -0.00014 -0.00014 0.02440 D150 1.76095 0.00000 0.00000 -0.00005 -0.00005 1.76089 D151 -1.79557 0.00000 0.00000 -0.00009 -0.00009 -1.79565 D152 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D153 0.51595 0.00000 0.00000 -0.00009 -0.00009 0.51586 D154 -0.36819 0.00000 0.00000 -0.00009 -0.00009 -0.36828 D155 0.93480 0.00000 0.00000 -0.00007 -0.00007 0.93473 D156 0.54040 0.00000 0.00000 -0.00014 -0.00014 0.54026 D157 2.27681 0.00000 0.00000 -0.00005 -0.00005 2.27676 D158 -1.27970 0.00000 0.00000 -0.00009 -0.00009 -1.27979 D159 0.36839 0.00000 0.00000 -0.00010 -0.00010 0.36828 D160 0.88426 0.00000 0.00000 -0.00012 -0.00012 0.88414 D161 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D162 1.30311 0.00000 0.00000 -0.00010 -0.00010 1.30301 D163 0.90871 0.00000 0.00000 -0.00017 -0.00017 0.90854 D164 2.64512 0.00000 0.00000 -0.00008 -0.00008 2.64504 D165 -0.91139 0.00000 0.00000 -0.00011 -0.00011 -0.91151 D166 -0.93469 0.00000 0.00000 -0.00004 -0.00004 -0.93473 D167 -0.41881 0.00000 0.00000 -0.00006 -0.00006 -0.41887 D168 -1.30295 0.00000 0.00000 -0.00006 -0.00006 -1.30301 D169 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D170 -0.39436 0.00000 0.00000 -0.00011 -0.00011 -0.39447 D171 1.34204 0.00000 0.00000 -0.00002 -0.00002 1.34202 D172 -2.21447 0.00000 0.00000 -0.00005 -0.00005 -2.21452 D173 -0.54014 0.00000 0.00000 -0.00012 -0.00012 -0.54026 D174 -0.02426 0.00000 0.00000 -0.00014 -0.00014 -0.02440 D175 -0.90840 0.00000 0.00000 -0.00014 -0.00014 -0.90854 D176 0.39459 0.00000 0.00000 -0.00012 -0.00012 0.39447 D177 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D178 1.73660 0.00000 0.00000 -0.00010 -0.00010 1.73650 D179 -1.81992 0.00000 0.00000 -0.00013 -0.00013 -1.82005 D180 -2.27674 0.00000 0.00000 -0.00001 -0.00001 -2.27676 D181 -1.76087 0.00000 0.00000 -0.00003 -0.00003 -1.76089 D182 -2.64501 0.00000 0.00000 -0.00003 -0.00003 -2.64504 D183 -1.34202 0.00000 0.00000 0.00000 0.00000 -1.34202 D184 -1.73642 0.00000 0.00000 -0.00008 -0.00008 -1.73650 D185 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D186 2.72666 0.00000 0.00000 -0.00002 -0.00002 2.72664 D187 1.27987 0.00000 0.00000 -0.00008 -0.00008 1.27979 D188 1.79575 0.00000 0.00000 -0.00010 -0.00010 1.79565 D189 0.91161 0.00000 0.00000 -0.00010 -0.00010 0.91151 D190 2.21459 0.00000 0.00000 -0.00007 -0.00007 2.21452 D191 1.82020 0.00000 0.00000 -0.00015 -0.00015 1.82005 D192 -2.72658 0.00000 0.00000 -0.00006 -0.00006 -2.72664 D193 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D194 1.78264 0.00000 0.00000 -0.00003 -0.00003 1.78261 D195 -1.34824 0.00000 0.00000 -0.00006 -0.00006 -1.34830 D196 2.23256 0.00000 0.00000 -0.00005 -0.00005 2.23252 D197 -0.89831 0.00000 0.00000 -0.00007 -0.00007 -0.89838 D198 -0.08747 0.00000 0.00000 -0.00001 -0.00001 -0.08748 D199 3.06484 0.00000 0.00000 -0.00003 -0.00003 3.06481 D200 -2.84583 0.00000 0.00000 0.00002 0.00002 -2.84581 D201 0.30648 0.00000 0.00000 -0.00001 -0.00001 0.30647 D202 1.13122 0.00000 0.00000 -0.00002 -0.00002 1.13121 D203 1.37267 0.00000 0.00000 0.00001 0.00001 1.37267 D204 1.36586 0.00000 0.00000 -0.00005 -0.00005 1.36582 D205 0.14654 0.00000 0.00000 0.00000 0.00000 0.14654 D206 -3.00459 0.00000 0.00000 0.00002 0.00002 -3.00457 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-3.432462D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5177 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5602 -DE/DX = 0.0 ! ! R3 R(1,5) 1.085 -DE/DX = 0.0 ! ! R4 R(1,6) 1.0817 -DE/DX = 0.0 ! ! R5 R(1,17) 2.7823 -DE/DX = 0.0 ! ! R6 R(1,21) 2.7194 -DE/DX = 0.0 ! ! R7 R(2,9) 1.3708 -DE/DX = 0.0 ! ! R8 R(2,14) 1.074 -DE/DX = 0.0 ! ! R9 R(2,17) 2.231 -DE/DX = 0.0 ! ! R10 R(2,18) 2.7708 -DE/DX = 0.0 ! ! R11 R(2,21) 2.4606 -DE/DX = 0.0 ! ! R12 R(3,4) 1.5177 -DE/DX = 0.0 ! ! R13 R(3,11) 1.3708 -DE/DX = 0.0 ! ! R14 R(3,13) 1.074 -DE/DX = 0.0 ! ! R15 R(3,15) 2.7708 -DE/DX = 0.0 ! ! R16 R(3,16) 2.231 -DE/DX = 0.0 ! ! R17 R(3,20) 2.4606 -DE/DX = 0.0 ! ! R18 R(4,7) 1.085 -DE/DX = 0.0 ! ! R19 R(4,8) 1.0817 -DE/DX = 0.0 ! ! R20 R(4,16) 2.7822 -DE/DX = 0.0 ! ! R21 R(4,20) 2.7194 -DE/DX = 0.0 ! ! R22 R(6,17) 2.7657 -DE/DX = 0.0 ! ! R23 R(8,16) 2.7655 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0722 -DE/DX = 0.0 ! ! R25 R(9,11) 1.3962 -DE/DX = 0.0 ! ! R26 R(9,17) 2.7748 -DE/DX = 0.0 ! ! R27 R(9,18) 2.8478 -DE/DX = 0.0 ! ! R28 R(11,12) 1.0722 -DE/DX = 0.0 ! ! R29 R(11,15) 2.8478 -DE/DX = 0.0 ! ! R30 R(11,16) 2.7748 -DE/DX = 0.0 ! ! R31 R(13,15) 2.8859 -DE/DX = 0.0 ! ! R32 R(13,16) 2.6134 -DE/DX = 0.0 ! ! R33 R(14,17) 2.6134 -DE/DX = 0.0 ! ! R34 R(14,18) 2.8858 -DE/DX = 0.0 ! ! R35 R(15,16) 1.4808 -DE/DX = 0.0 ! ! R36 R(15,19) 1.3941 -DE/DX = 0.0 ! ! R37 R(15,22) 1.1917 -DE/DX = 0.0 ! ! R38 R(16,17) 1.3702 -DE/DX = 0.0 ! ! R39 R(16,20) 1.0651 -DE/DX = 0.0 ! ! R40 R(17,18) 1.4808 -DE/DX = 0.0 ! ! R41 R(17,21) 1.0651 -DE/DX = 0.0 ! ! R42 R(18,19) 1.3941 -DE/DX = 0.0 ! ! R43 R(18,23) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.4725 -DE/DX = 0.0 ! ! A2 A(2,1,5) 106.8394 -DE/DX = 0.0 ! ! A3 A(2,1,6) 110.6506 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.774 -DE/DX = 0.0 ! ! A5 A(4,1,6) 111.0756 -DE/DX = 0.0 ! ! A6 A(4,1,17) 88.0387 -DE/DX = 0.0 ! ! A7 A(4,1,21) 101.5563 -DE/DX = 0.0 ! ! A8 A(5,1,6) 106.7553 -DE/DX = 0.0 ! ! A9 A(5,1,17) 158.6417 -DE/DX = 0.0 ! ! A10 A(5,1,21) 149.3638 -DE/DX = 0.0 ! ! A11 A(6,1,21) 56.5664 -DE/DX = 0.0 ! ! A12 A(1,2,9) 120.1366 -DE/DX = 0.0 ! ! A13 A(1,2,14) 116.6095 -DE/DX = 0.0 ! ! A14 A(1,2,18) 125.9833 -DE/DX = 0.0 ! ! A15 A(9,2,14) 119.1719 -DE/DX = 0.0 ! ! A16 A(9,2,21) 123.4566 -DE/DX = 0.0 ! ! A17 A(14,2,21) 83.0154 -DE/DX = 0.0 ! ! A18 A(18,2,21) 49.7859 -DE/DX = 0.0 ! ! A19 A(4,3,11) 120.1392 -DE/DX = 0.0 ! ! A20 A(4,3,13) 116.6065 -DE/DX = 0.0 ! ! A21 A(4,3,15) 125.9804 -DE/DX = 0.0 ! ! A22 A(11,3,13) 119.1725 -DE/DX = 0.0 ! ! A23 A(11,3,20) 123.4575 -DE/DX = 0.0 ! ! A24 A(13,3,20) 83.0112 -DE/DX = 0.0 ! ! A25 A(15,3,20) 49.7847 -DE/DX = 0.0 ! ! A26 A(1,4,3) 112.471 -DE/DX = 0.0 ! ! A27 A(1,4,7) 108.7746 -DE/DX = 0.0 ! ! A28 A(1,4,8) 111.0784 -DE/DX = 0.0 ! ! A29 A(1,4,16) 88.0475 -DE/DX = 0.0 ! ! A30 A(1,4,20) 101.5701 -DE/DX = 0.0 ! ! A31 A(3,4,7) 106.8401 -DE/DX = 0.0 ! ! A32 A(3,4,8) 110.6489 -DE/DX = 0.0 ! ! A33 A(7,4,8) 106.7544 -DE/DX = 0.0 ! ! A34 A(7,4,16) 158.6378 -DE/DX = 0.0 ! ! A35 A(7,4,20) 149.3491 -DE/DX = 0.0 ! ! A36 A(8,4,20) 56.5584 -DE/DX = 0.0 ! ! A37 A(2,9,10) 120.0304 -DE/DX = 0.0 ! ! A38 A(2,9,11) 118.8828 -DE/DX = 0.0 ! ! A39 A(10,9,11) 119.5 -DE/DX = 0.0 ! ! A40 A(10,9,17) 115.5629 -DE/DX = 0.0 ! ! A41 A(10,9,18) 85.8802 -DE/DX = 0.0 ! ! A42 A(11,9,17) 89.7309 -DE/DX = 0.0 ! ! A43 A(11,9,18) 99.0699 -DE/DX = 0.0 ! ! A44 A(3,11,9) 118.8828 -DE/DX = 0.0 ! ! A45 A(3,11,12) 120.0286 -DE/DX = 0.0 ! ! A46 A(9,11,12) 119.5015 -DE/DX = 0.0 ! ! A47 A(9,11,15) 99.0661 -DE/DX = 0.0 ! ! A48 A(9,11,16) 89.7319 -DE/DX = 0.0 ! ! A49 A(12,11,15) 85.8789 -DE/DX = 0.0 ! ! A50 A(12,11,16) 115.5601 -DE/DX = 0.0 ! ! A51 A(3,15,19) 111.5378 -DE/DX = 0.0 ! ! A52 A(3,15,22) 103.3087 -DE/DX = 0.0 ! ! A53 A(11,15,13) 43.2576 -DE/DX = 0.0 ! ! A54 A(11,15,19) 86.8044 -DE/DX = 0.0 ! ! A55 A(11,15,22) 107.8696 -DE/DX = 0.0 ! ! A56 A(13,15,19) 130.0605 -DE/DX = 0.0 ! ! A57 A(13,15,22) 82.5539 -DE/DX = 0.0 ! ! A58 A(16,15,19) 106.119 -DE/DX = 0.0 ! ! A59 A(16,15,22) 131.3513 -DE/DX = 0.0 ! ! A60 A(19,15,22) 122.5269 -DE/DX = 0.0 ! ! A61 A(3,16,8) 49.6219 -DE/DX = 0.0 ! ! A62 A(3,16,17) 107.6137 -DE/DX = 0.0 ! ! A63 A(4,16,11) 53.5717 -DE/DX = 0.0 ! ! A64 A(4,16,13) 48.4072 -DE/DX = 0.0 ! ! A65 A(4,16,15) 127.2616 -DE/DX = 0.0 ! ! A66 A(4,16,17) 91.9546 -DE/DX = 0.0 ! ! A67 A(8,16,11) 74.8541 -DE/DX = 0.0 ! ! A68 A(8,16,13) 55.319 -DE/DX = 0.0 ! ! A69 A(8,16,15) 140.1725 -DE/DX = 0.0 ! ! A70 A(8,16,17) 100.0747 -DE/DX = 0.0 ! ! A71 A(8,16,20) 54.0425 -DE/DX = 0.0 ! ! A72 A(11,16,13) 46.0726 -DE/DX = 0.0 ! ! A73 A(11,16,17) 90.2701 -DE/DX = 0.0 ! ! A74 A(11,16,20) 118.4817 -DE/DX = 0.0 ! ! A75 A(13,16,17) 131.5736 -DE/DX = 0.0 ! ! A76 A(13,16,20) 75.4432 -DE/DX = 0.0 ! ! A77 A(15,16,17) 108.1726 -DE/DX = 0.0 ! ! A78 A(15,16,20) 120.4961 -DE/DX = 0.0 ! ! A79 A(17,16,20) 126.9413 -DE/DX = 0.0 ! ! A80 A(1,17,9) 53.5696 -DE/DX = 0.0 ! ! A81 A(1,17,14) 48.4067 -DE/DX = 0.0 ! ! A82 A(1,17,16) 91.9592 -DE/DX = 0.0 ! ! A83 A(1,17,18) 127.2551 -DE/DX = 0.0 ! ! A84 A(2,17,6) 49.6181 -DE/DX = 0.0 ! ! A85 A(2,17,16) 107.6144 -DE/DX = 0.0 ! ! A86 A(6,17,9) 74.8501 -DE/DX = 0.0 ! ! A87 A(6,17,14) 55.3157 -DE/DX = 0.0 ! ! A88 A(6,17,16) 100.0835 -DE/DX = 0.0 ! ! A89 A(6,17,18) 140.1608 -DE/DX = 0.0 ! ! A90 A(6,17,21) 54.0384 -DE/DX = 0.0 ! ! A91 A(9,17,14) 46.0718 -DE/DX = 0.0 ! ! A92 A(9,17,16) 90.2671 -DE/DX = 0.0 ! ! A93 A(9,17,21) 118.4816 -DE/DX = 0.0 ! ! A94 A(14,17,16) 131.5737 -DE/DX = 0.0 ! ! A95 A(14,17,21) 75.4468 -DE/DX = 0.0 ! ! A96 A(16,17,18) 108.1728 -DE/DX = 0.0 ! ! A97 A(16,17,21) 126.9411 -DE/DX = 0.0 ! ! A98 A(18,17,21) 120.4982 -DE/DX = 0.0 ! ! A99 A(2,18,19) 111.5368 -DE/DX = 0.0 ! ! A100 A(2,18,23) 103.3062 -DE/DX = 0.0 ! ! A101 A(9,18,14) 43.2588 -DE/DX = 0.0 ! ! A102 A(9,18,19) 86.8012 -DE/DX = 0.0 ! ! A103 A(9,18,23) 107.8707 -DE/DX = 0.0 ! ! A104 A(14,18,19) 130.0585 -DE/DX = 0.0 ! ! A105 A(14,18,23) 82.5497 -DE/DX = 0.0 ! ! A106 A(17,18,19) 106.1181 -DE/DX = 0.0 ! ! A107 A(17,18,23) 131.3515 -DE/DX = 0.0 ! ! A108 A(19,18,23) 122.5276 -DE/DX = 0.0 ! ! A109 A(15,19,18) 110.7107 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -32.3824 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 170.5132 -DE/DX = 0.0 ! ! D3 D(4,1,2,18) 66.2124 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 86.8982 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -70.2062 -DE/DX = 0.0 ! ! D6 D(5,1,2,18) -174.5071 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -157.256 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 45.6396 -DE/DX = 0.0 ! ! D9 D(6,1,2,18) -58.6612 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0094 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 118.1558 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -124.6296 -DE/DX = 0.0 ! ! D13 D(2,1,4,16) -48.4048 -DE/DX = 0.0 ! ! D14 D(2,1,4,20) -66.2269 -DE/DX = 0.0 ! ! D15 D(5,1,4,3) -118.1367 -DE/DX = 0.0 ! ! D16 D(5,1,4,7) 0.0097 -DE/DX = 0.0 ! ! D17 D(5,1,4,8) 117.2243 -DE/DX = 0.0 ! ! D18 D(5,1,4,16) -166.5509 -DE/DX = 0.0 ! ! D19 D(5,1,4,20) 175.627 -DE/DX = 0.0 ! ! D20 D(6,1,4,3) 124.6496 -DE/DX = 0.0 ! ! D21 D(6,1,4,7) -117.204 -DE/DX = 0.0 ! ! D22 D(6,1,4,8) 0.0106 -DE/DX = 0.0 ! ! D23 D(6,1,4,16) 76.2353 -DE/DX = 0.0 ! ! D24 D(6,1,4,20) 58.4133 -DE/DX = 0.0 ! ! D25 D(17,1,4,3) 48.418 -DE/DX = 0.0 ! ! D26 D(17,1,4,7) 166.5644 -DE/DX = 0.0 ! ! D27 D(17,1,4,8) -76.221 -DE/DX = 0.0 ! ! D28 D(17,1,4,16) 0.0038 -DE/DX = 0.0 ! ! D29 D(17,1,4,20) -17.8182 -DE/DX = 0.0 ! ! D30 D(21,1,4,3) 66.2428 -DE/DX = 0.0 ! ! D31 D(21,1,4,7) -175.6108 -DE/DX = 0.0 ! ! D32 D(21,1,4,8) -58.3962 -DE/DX = 0.0 ! ! D33 D(21,1,4,16) 17.8286 -DE/DX = 0.0 ! ! D34 D(21,1,4,20) 0.0065 -DE/DX = 0.0 ! ! D35 D(4,1,17,9) -88.8933 -DE/DX = 0.0 ! ! D36 D(4,1,17,14) -149.0387 -DE/DX = 0.0 ! ! D37 D(4,1,17,16) -0.0077 -DE/DX = 0.0 ! ! D38 D(4,1,17,18) -114.7215 -DE/DX = 0.0 ! ! D39 D(5,1,17,9) 53.9165 -DE/DX = 0.0 ! ! D40 D(5,1,17,14) -6.2289 -DE/DX = 0.0 ! ! D41 D(5,1,17,16) 142.802 -DE/DX = 0.0 ! ! D42 D(5,1,17,18) 28.0883 -DE/DX = 0.0 ! ! D43 D(1,2,9,10) -160.019 -DE/DX = 0.0 ! ! D44 D(1,2,9,11) 34.4098 -DE/DX = 0.0 ! ! D45 D(14,2,9,10) -3.4956 -DE/DX = 0.0 ! ! D46 D(14,2,9,11) -169.0667 -DE/DX = 0.0 ! ! D47 D(21,2,9,10) 98.1557 -DE/DX = 0.0 ! ! D48 D(21,2,9,11) -67.4154 -DE/DX = 0.0 ! ! D49 D(1,2,18,19) -89.0731 -DE/DX = 0.0 ! ! D50 D(1,2,18,23) 137.5062 -DE/DX = 0.0 ! ! D51 D(21,2,18,19) -123.7318 -DE/DX = 0.0 ! ! D52 D(21,2,18,23) 102.8475 -DE/DX = 0.0 ! ! D53 D(17,2,21,1) 115.4094 -DE/DX = 0.0 ! ! D54 D(11,3,4,1) 32.3686 -DE/DX = 0.0 ! ! D55 D(11,3,4,7) -86.9122 -DE/DX = 0.0 ! ! D56 D(11,3,4,8) 157.2436 -DE/DX = 0.0 ! ! D57 D(13,3,4,1) -170.5263 -DE/DX = 0.0 ! ! D58 D(13,3,4,7) 70.1929 -DE/DX = 0.0 ! ! D59 D(13,3,4,8) -45.6513 -DE/DX = 0.0 ! ! D60 D(15,3,4,1) -66.2231 -DE/DX = 0.0 ! ! D61 D(15,3,4,7) 174.4961 -DE/DX = 0.0 ! ! D62 D(15,3,4,8) 58.6518 -DE/DX = 0.0 ! ! D63 D(4,3,11,9) -34.4086 -DE/DX = 0.0 ! ! D64 D(4,3,11,12) 160.0222 -DE/DX = 0.0 ! ! D65 D(13,3,11,9) 169.068 -DE/DX = 0.0 ! ! D66 D(13,3,11,12) 3.4988 -DE/DX = 0.0 ! ! D67 D(20,3,11,9) 67.4215 -DE/DX = 0.0 ! ! D68 D(20,3,11,12) -98.1477 -DE/DX = 0.0 ! ! D69 D(4,3,15,19) 89.0656 -DE/DX = 0.0 ! ! D70 D(4,3,15,22) -137.512 -DE/DX = 0.0 ! ! D71 D(20,3,15,19) 123.7331 -DE/DX = 0.0 ! ! D72 D(20,3,15,22) -102.8446 -DE/DX = 0.0 ! ! D73 D(1,4,16,11) 88.885 -DE/DX = 0.0 ! ! D74 D(1,4,16,13) 149.0301 -DE/DX = 0.0 ! ! D75 D(1,4,16,15) 114.7044 -DE/DX = 0.0 ! ! D76 D(1,4,16,17) -0.0077 -DE/DX = 0.0 ! ! D77 D(7,4,16,11) -53.9511 -DE/DX = 0.0 ! ! D78 D(7,4,16,13) 6.194 -DE/DX = 0.0 ! ! D79 D(7,4,16,15) -28.1317 -DE/DX = 0.0 ! ! D80 D(7,4,16,17) -142.8438 -DE/DX = 0.0 ! ! D81 D(16,4,20,3) 55.7576 -DE/DX = 0.0 ! ! D82 D(2,9,11,3) 0.0023 -DE/DX = 0.0 ! ! D83 D(2,9,11,12) 165.6488 -DE/DX = 0.0 ! ! D84 D(2,9,11,15) 75.2667 -DE/DX = 0.0 ! ! D85 D(2,9,11,16) 46.1049 -DE/DX = 0.0 ! ! D86 D(10,9,11,3) -165.6467 -DE/DX = 0.0 ! ! D87 D(10,9,11,12) -0.0002 -DE/DX = 0.0 ! ! D88 D(10,9,11,15) -90.3823 -DE/DX = 0.0 ! ! D89 D(10,9,11,16) -119.5441 -DE/DX = 0.0 ! ! D90 D(17,9,11,3) -46.1005 -DE/DX = 0.0 ! ! D91 D(17,9,11,12) 119.546 -DE/DX = 0.0 ! ! D92 D(17,9,11,15) 29.1638 -DE/DX = 0.0 ! ! D93 D(17,9,11,16) 0.002 -DE/DX = 0.0 ! ! D94 D(18,9,11,3) -75.2612 -DE/DX = 0.0 ! ! D95 D(18,9,11,12) 90.3853 -DE/DX = 0.0 ! ! D96 D(18,9,11,15) 0.0032 -DE/DX = 0.0 ! ! D97 D(18,9,11,16) -29.1586 -DE/DX = 0.0 ! ! D98 D(10,9,17,1) -144.836 -DE/DX = 0.0 ! ! D99 D(10,9,17,6) -136.6969 -DE/DX = 0.0 ! ! D100 D(10,9,17,14) -80.598 -DE/DX = 0.0 ! ! D101 D(10,9,17,16) 122.926 -DE/DX = 0.0 ! ! D102 D(10,9,17,21) -103.7373 -DE/DX = 0.0 ! ! D103 D(11,9,17,1) 92.2338 -DE/DX = 0.0 ! ! D104 D(11,9,17,6) 100.373 -DE/DX = 0.0 ! ! D105 D(11,9,17,14) 156.4719 -DE/DX = 0.0 ! ! D106 D(11,9,17,16) -0.0041 -DE/DX = 0.0 ! ! D107 D(11,9,17,21) 133.3326 -DE/DX = 0.0 ! ! D108 D(10,9,18,14) -95.5629 -DE/DX = 0.0 ! ! D109 D(10,9,18,19) 84.8728 -DE/DX = 0.0 ! ! D110 D(10,9,18,23) -38.3453 -DE/DX = 0.0 ! ! D111 D(11,9,18,14) 145.1982 -DE/DX = 0.0 ! ! D112 D(11,9,18,19) -34.3662 -DE/DX = 0.0 ! ! D113 D(11,9,18,23) -157.5842 -DE/DX = 0.0 ! ! D114 D(9,11,15,13) -145.1986 -DE/DX = 0.0 ! ! D115 D(9,11,15,19) 34.3576 -DE/DX = 0.0 ! ! D116 D(9,11,15,22) 157.5758 -DE/DX = 0.0 ! ! D117 D(12,11,15,13) 95.5613 -DE/DX = 0.0 ! ! D118 D(12,11,15,19) -84.8826 -DE/DX = 0.0 ! ! D119 D(12,11,15,22) 38.3356 -DE/DX = 0.0 ! ! D120 D(9,11,16,4) -92.2342 -DE/DX = 0.0 ! ! D121 D(9,11,16,8) -100.3712 -DE/DX = 0.0 ! ! D122 D(9,11,16,13) -156.4712 -DE/DX = 0.0 ! ! D123 D(9,11,16,17) -0.0041 -DE/DX = 0.0 ! ! D124 D(9,11,16,20) -133.3434 -DE/DX = 0.0 ! ! D125 D(12,11,16,4) 144.8343 -DE/DX = 0.0 ! ! D126 D(12,11,16,8) 136.6973 -DE/DX = 0.0 ! ! D127 D(12,11,16,13) 80.5973 -DE/DX = 0.0 ! ! D128 D(12,11,16,17) -122.9357 -DE/DX = 0.0 ! ! D129 D(12,11,16,20) 103.7251 -DE/DX = 0.0 ! ! D130 D(3,13,15,16) -54.3084 -DE/DX = 0.0 ! ! D131 D(2,14,17,18) -113.0787 -DE/DX = 0.0 ! ! D132 D(19,15,16,4) -102.1338 -DE/DX = 0.0 ! ! D133 D(19,15,16,8) -127.914 -DE/DX = 0.0 ! ! D134 D(19,15,16,17) 5.0129 -DE/DX = 0.0 ! ! D135 D(19,15,16,20) 163.0502 -DE/DX = 0.0 ! ! D136 D(22,15,16,4) 77.2521 -DE/DX = 0.0 ! ! D137 D(22,15,16,8) 51.4719 -DE/DX = 0.0 ! ! D138 D(22,15,16,17) -175.6012 -DE/DX = 0.0 ! ! D139 D(22,15,16,20) -17.5639 -DE/DX = 0.0 ! ! D140 D(3,15,19,18) -64.8108 -DE/DX = 0.0 ! ! D141 D(11,15,19,18) -78.648 -DE/DX = 0.0 ! ! D142 D(13,15,19,18) -78.2506 -DE/DX = 0.0 ! ! D143 D(16,15,19,18) -8.3969 -DE/DX = 0.0 ! ! D144 D(22,15,19,18) 172.1499 -DE/DX = 0.0 ! ! D145 D(3,16,17,1) -29.5524 -DE/DX = 0.0 ! ! D146 D(3,16,17,2) 0.0053 -DE/DX = 0.0 ! ! D147 D(3,16,17,6) -50.6523 -DE/DX = 0.0 ! ! D148 D(3,16,17,9) 24.0034 -DE/DX = 0.0 ! ! D149 D(3,16,17,14) 1.4062 -DE/DX = 0.0 ! ! D150 D(3,16,17,18) 100.8948 -DE/DX = 0.0 ! ! D151 D(3,16,17,21) -102.8783 -DE/DX = 0.0 ! ! D152 D(4,16,17,1) 0.0043 -DE/DX = 0.0 ! ! D153 D(4,16,17,2) 29.562 -DE/DX = 0.0 ! ! D154 D(4,16,17,6) -21.0956 -DE/DX = 0.0 ! ! D155 D(4,16,17,9) 53.5601 -DE/DX = 0.0 ! ! D156 D(4,16,17,14) 30.9629 -DE/DX = 0.0 ! ! D157 D(4,16,17,18) 130.4515 -DE/DX = 0.0 ! ! D158 D(4,16,17,21) -73.3216 -DE/DX = 0.0 ! ! D159 D(8,16,17,1) 21.1069 -DE/DX = 0.0 ! ! D160 D(8,16,17,2) 50.6646 -DE/DX = 0.0 ! ! D161 D(8,16,17,6) 0.007 -DE/DX = 0.0 ! ! D162 D(8,16,17,9) 74.6627 -DE/DX = 0.0 ! ! D163 D(8,16,17,14) 52.0655 -DE/DX = 0.0 ! ! D164 D(8,16,17,18) 151.5541 -DE/DX = 0.0 ! ! D165 D(8,16,17,21) -52.219 -DE/DX = 0.0 ! ! D166 D(11,16,17,1) -53.5537 -DE/DX = 0.0 ! ! D167 D(11,16,17,2) -23.996 -DE/DX = 0.0 ! ! D168 D(11,16,17,6) -74.6536 -DE/DX = 0.0 ! ! D169 D(11,16,17,9) 0.0021 -DE/DX = 0.0 ! ! D170 D(11,16,17,14) -22.5951 -DE/DX = 0.0 ! ! D171 D(11,16,17,18) 76.8935 -DE/DX = 0.0 ! ! D172 D(11,16,17,21) -126.8796 -DE/DX = 0.0 ! ! D173 D(13,16,17,1) -30.9476 -DE/DX = 0.0 ! ! D174 D(13,16,17,2) -1.3899 -DE/DX = 0.0 ! ! D175 D(13,16,17,6) -52.0475 -DE/DX = 0.0 ! ! D176 D(13,16,17,9) 22.6082 -DE/DX = 0.0 ! ! D177 D(13,16,17,14) 0.011 -DE/DX = 0.0 ! ! D178 D(13,16,17,18) 99.4996 -DE/DX = 0.0 ! ! D179 D(13,16,17,21) -104.2735 -DE/DX = 0.0 ! ! D180 D(15,16,17,1) -130.4479 -DE/DX = 0.0 ! ! D181 D(15,16,17,2) -100.8902 -DE/DX = 0.0 ! ! D182 D(15,16,17,6) -151.5478 -DE/DX = 0.0 ! ! D183 D(15,16,17,9) -76.8921 -DE/DX = 0.0 ! ! D184 D(15,16,17,14) -99.4893 -DE/DX = 0.0 ! ! D185 D(15,16,17,18) -0.0007 -DE/DX = 0.0 ! ! D186 D(15,16,17,21) 156.2262 -DE/DX = 0.0 ! ! D187 D(20,16,17,1) 73.3311 -DE/DX = 0.0 ! ! D188 D(20,16,17,2) 102.8887 -DE/DX = 0.0 ! ! D189 D(20,16,17,6) 52.2312 -DE/DX = 0.0 ! ! D190 D(20,16,17,9) 126.8869 -DE/DX = 0.0 ! ! D191 D(20,16,17,14) 104.2896 -DE/DX = 0.0 ! ! D192 D(20,16,17,18) -156.2217 -DE/DX = 0.0 ! ! D193 D(20,16,17,21) 0.0051 -DE/DX = 0.0 ! ! D194 D(1,17,18,19) 102.1377 -DE/DX = 0.0 ! ! D195 D(1,17,18,23) -77.2483 -DE/DX = 0.0 ! ! D196 D(6,17,18,19) 127.9165 -DE/DX = 0.0 ! ! D197 D(6,17,18,23) -51.4694 -DE/DX = 0.0 ! ! D198 D(16,17,18,19) -5.0118 -DE/DX = 0.0 ! ! D199 D(16,17,18,23) 175.6023 -DE/DX = 0.0 ! ! D200 D(21,17,18,19) -163.0538 -DE/DX = 0.0 ! ! D201 D(21,17,18,23) 17.5603 -DE/DX = 0.0 ! ! D202 D(2,18,19,15) 64.8143 -DE/DX = 0.0 ! ! D203 D(9,18,19,15) 78.6481 -DE/DX = 0.0 ! ! D204 D(14,18,19,15) 78.2581 -DE/DX = 0.0 ! ! D205 D(17,18,19,15) 8.3963 -DE/DX = 0.0 ! ! D206 D(23,18,19,15) -172.1504 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-262|Freq|RHF|3-21G|C10H10O3|ALF10|12-Mar-2013|0||#N Geom =AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Re quired||0,1|C,-2.377815,0.780111,-0.52305|C,-1.253924,1.360179,0.31586 |C,-1.253938,-1.360218,0.315752|C,-2.377756,-0.780077,-0.523227|H,-3.3 07943,1.129213,-0.086963|H,-2.340914,1.169196,-1.531649|H,-3.307928,-1 .129358,-0.087378|H,-2.34064,-1.168982,-1.531892|C,-0.817337,0.698027, 1.433859|H,-0.273008,1.225959,2.191869|C,-0.817368,-0.698168,1.43381|H ,-0.273068,-1.226201,2.191771|H,-1.093262,-2.419322,0.238313|H,-1.0931 8,2.419284,0.23849|C,1.455853,-1.146893,-0.221724|C,0.34535,-0.68512,- 1.085589|C,0.34531,0.685058,-1.085625|C,1.455793,1.146953,-0.221757|O, 2.002662,0.00006,0.351905|H,-0.058754,-1.325266,-1.834806|H,-0.058894, 1.325129,-1.834831|O,1.868901,-2.239914,0.01266|O,1.868761,2.240008,0. 012587||Version=EM64W-G09RevC.01|State=1-A|HF=-605.6103682|RMSD=8.992e -010|RMSF=5.744e-006|ZeroPoint=0.1954639|Thermal=0.2048898|Dipole=-2.4 866296,-0.0001248,-0.8912963|DipoleDeriv=0.0640637,-0.0616623,-0.07406 76,-0.0167349,-0.0113397,-0.0004365,-0.0118805,-0.0875444,0.1867528,0. 1340955,-0.1621299,0.0701319,-0.093288,0.0867271,-0.0193634,0.433567,- 0.168538,-0.2351146,0.1340534,0.1621293,0.0701939,0.0932875,0.0867178, 0.0193474,0.4335901,0.1686009,-0.2351312,0.0640436,0.0616641,-0.074095 8,0.0167162,-0.0113409,0.0004287,-0.0119082,0.0875113,0.1867689,-0.097 9525,0.089211,0.0192786,0.0125095,0.0562941,-0.0200689,0.0303471,-0.01 66574,0.0333488,0.0579438,-0.0267022,0.047141,0.0030387,0.0189962,0.05 1078,-0.0563467,0.0962422,-0.0942911,-0.0979548,-0.0892244,0.0192521,- 0.0125513,0.0562734,0.0200651,0.030324,0.0166497,0.0333772,0.0579506,0 .0267199,0.0471913,-0.0030101,0.019008,-0.0510528,-0.0563151,-0.096217 8,-0.0943185,-0.3516191,0.3191955,0.1628015,0.4668563,-0.0907572,-0.14 41945,-0.1008136,0.0308266,0.0371263,0.129522,-0.0610034,-0.1208225,-0 .0205597,0.0513407,-0.0344221,-0.0822997,-0.0174895,0.0538549,-0.35166 43,-0.3192207,0.1627982,-0.4668453,-0.0907376,0.1441988,-0.1008416,-0. 0308367,0.0371116,0.1295204,0.0610108,-0.1208201,0.0205614,0.0513296,0 .0344308,-0.0822943,0.0174883,0.053862,0.0617729,0.0172683,-0.0391923, 0.0135073,-0.0326423,-0.0017612,-0.0470155,0.0154968,0.086445,0.061768 7,-0.0172793,-0.039185,-0.0135079,-0.0326195,0.0017557,-0.0470161,-0.0 155071,0.086444,1.3541049,-0.2500495,0.0520976,-0.4488745,1.8249623,0. 0771847,0.601525,0.0012007,0.4064978,-0.2924158,0.172818,0.0012414,0.5 167036,-0.0757276,-0.2271108,-0.3205002,-0.0789274,0.0217002,-0.292455 5,-0.172833,0.0013353,-0.5167278,-0.0757723,0.2271165,-0.3204436,0.078 9054,0.0216668,1.3541581,0.2500472,0.0520628,0.4488873,1.8250246,-0.07 72141,0.6015356,-0.0012089,0.406488,-0.7155586,0.0000223,-0.1541198,0. 0000478,-1.4802244,-0.0000021,-0.2815884,0.0000122,-0.3983727,0.071408 7,0.0004597,-0.0338304,0.0093741,0.0687754,-0.0326197,-0.0650443,-0.02 9024,0.0811666,0.0714163,-0.0004552,-0.0338449,-0.0093799,0.0687721,0. 0326131,-0.0650547,0.0290116,0.0811726,-0.7731127,0.290409,-0.0077785, 0.4741377,-1.1564912,-0.0660119,-0.2407709,0.1623995,-0.3782793,-0.773 0895,-0.2903953,-0.0077688,-0.4741481,-1.1565685,0.0660393,-0.2407556, -0.162394,-0.3782761|Polar=93.8699136,-0.0003699,108.7928038,0.0286338 ,0.0000241,82.1885044|PolarDeriv=4.3735926,-2.4212579,0.8225598,-0.740 6298,-0.0772952,-0.5252626,-1.9672932,0.4433904,3.6972135,-0.0799886,0 .4430188,-1.3511348,-1.4008649,0.0527957,0.2477486,0.2703396,-1.584088 2,2.5676615,-2.919758,3.1554816,-4.1830255,-1.6891174,1.2592329,1.1668 797,4.2837566,-2.9899443,-0.4602319,0.2749177,1.3495651,0.4848023,-13. 5948772,3.6531123,1.5494034,9.2877794,-1.9008968,-2.9089467,-2.9184674 ,-3.1550521,-4.1831073,-1.6914625,-1.2598544,1.1682412,-4.2826696,-2.9 892679,0.4607286,-0.2758184,1.3493871,-0.4843624,-13.5957686,-3.653900 7,1.5493987,9.289479,1.8994743,-2.9115003,4.373432,2.4216774,0.8232609 ,-0.7391656,0.0775286,-0.5268489,1.9685841,0.4434988,-3.6972828,0.0797 79,0.4417601,1.3506629,-1.3997474,-0.0531181,0.2463385,0.2684829,1.584 0863,2.5686374,-9.7057338,3.485827,-1.3391867,1.2438353,-0.37712,-0.30 59221,2.3862462,-2.694585,1.7209206,-0.1014249,0.3247166,0.5525289,2.1 997466,-0.4667152,0.3245328,-2.1289638,1.2469567,0.7313256,-0.9900121, 1.2918983,-0.2244458,-1.5672446,0.322902,-0.3911293,0.7007237,-0.76808 77,1.6086621,0.6015971,-2.1577529,1.1554254,-0.054204,0.5107636,-1.246 6091,-1.9339595,2.5129535,-5.5671281,-9.7060562,-3.4863989,-1.3396278, 1.2423413,0.3766028,-0.3056312,-2.3872048,-2.6951376,-1.721592,0.10115 26,0.3244419,-0.5525506,2.1982662,0.4663821,0.3244905,-2.1284648,-1.24 69726,0.7300836,-0.9891514,-1.291526,-0.2241296,-1.5671946,-0.3226134, -0.3906422,-0.7005066,-0.7675231,-1.6077596,-0.6013332,-2.1573739,-1.1 551891,-0.0537941,-0.510262,-1.2460995,-1.9334062,-2.5125776,-5.568119 2,4.9889883,-2.2105517,-0.0960241,-0.3115719,-2.0929572,-3.2521447,-18 .0065681,1.374046,0.3812282,8.4114501,-0.5597772,1.8421518,10.4215996, -2.1353022,0.4840907,-7.7942593,1.2025074,4.5552959,0.2825387,1.447245 6,0.651817,2.0845287,1.4000327,2.9809057,0.2320872,0.5949149,2.0240315 ,0.8556835,2.4260816,2.3009882,0.7608606,0.2985257,1.3490959,1.5375561 ,2.418353,5.4504832,4.9890029,2.2104791,-0.0967785,-0.3109141,2.093885 8,-3.2522679,18.0055439,1.3736647,-0.3813669,-8.4108274,-0.5569251,-1. 8418759,10.4238941,2.1360482,0.4840609,-7.7956868,-1.201766,4.5569438, 0.2826866,-1.4473044,0.6520952,2.0840715,-1.4003679,2.9805912,-0.23206 44,0.594975,-2.0246775,-0.8557748,2.4264295,-2.3011466,0.7605938,-0.29 8612,1.349346,1.5374378,-2.4183921,5.4498349,0.6306931,-1.2760753,0.35 695,-0.2538188,-0.0605667,-0.1540814,0.3623873,-0.2901724,-8.9899172,- 0.2864752,0.2249636,-0.1771936,-0.8979681,-0.252878,-0.3113345,-0.1900 179,-1.3867793,0.0315604,0.6308816,1.2760071,0.3571475,-0.2539138,0.06 06921,-0.1537684,-0.3623005,-0.2898975,8.9896124,0.286521,0.2255165,0. 1772475,-0.8980644,0.2529293,-0.3108374,-0.1897219,1.386689,0.0317002, -10.0374568,5.5051633,-3.0707225,0.9904198,-0.7230856,0.8097656,7.5229 396,-3.4626334,6.0002262,-1.7910442,-0.8393955,-0.7056918,-7.2447079,1 .8266537,-3.6652068,2.2403051,1.4493023,-1.3262802,3.0370762,-6.320064 8,4.6704791,0.9999346,4.7179011,0.2469709,-19.2613401,1.5081514,-2.292 8823,12.8749686,0.7329745,-3.3630861,6.0851681,3.3473983,0.7005157,-3. 675157,-2.7879486,-0.2405658,3.035868,6.3193573,4.670624,0.9985602,-4. 7186048,0.2488658,19.261248,1.5090755,2.293428,-12.87495,0.731853,3.36 26904,6.0836379,-3.3474998,0.6994836,-3.6732449,2.7884547,-0.2436719,- 10.0359566,-5.5051158,-3.0707284,0.9908303,0.7235583,0.8098635,-7.5233 478,-3.4626946,-6.0008388,1.7917714,-0.8387547,0.7058094,-7.2441629,-1 .8263405,-3.665007,2.2407926,-1.4490964,-1.3256424,3.2344604,0.0002402 ,0.1570346,2.5932571,0.0000137,0.3466945,-0.0001957,0.0779107,0.000226 7,0.0002015,0.5324985,0.0001854,3.0476158,0.0000316,1.2081138,2.319638 2,0.0001139,1.6063057,-0.0271363,-0.2142675,-0.9689788,-1.8333555,-1.1 195924,-0.8565879,-0.3922187,0.0012742,-2.8755371,-0.389339,-2.6058135 ,-2.1329944,-1.3045762,-0.632498,-1.3510109,0.1221266,-2.3850888,-4.90 20797,-0.0278034,0.2143609,-0.9691528,-1.8329316,1.119868,-0.8574387,0 .3921732,0.0009975,2.8749641,0.3894426,-2.6054113,2.1328232,-1.3043745 ,0.6326122,-1.3506332,0.121362,2.3846608,-4.901552,8.7500112,-6.315022 6,3.3019909,-0.218142,-0.0622473,0.1065356,-10.9716417,6.2439903,-12.7 856962,1.9385175,0.3942816,-0.3400183,3.5060781,-0.7298406,1.3151482,1 .1039378,-3.6870049,0.8080364,8.7483002,6.3148992,3.3019488,-0.2183164 ,0.0620869,0.1064116,10.9716613,6.2440539,12.7865405,-1.9390268,0.3937 157,0.3399281,3.5056494,0.7297144,1.3149711,1.103645,3.6870595,0.80761 79|HyperPolar=354.2397299,0.0144459,-66.1337537,-0.0129404,-149.512347 7,-0.0001518,-24.3532957,49.9725383,-0.001496,-42.0771095|PG=C01 [X(C1 0H10O3)]|NImag=1||0.56726335,-0.03648728,0.49502789,-0.04017021,-0.042 64329,0.64500061,-0.13471146,-0.02854573,-0.05226972,0.34697194,-0.029 34770,-0.11974791,-0.01636024,0.04201796,0.76544020,-0.06372462,-0.011 28346,-0.11411246,0.24802888,-0.15998997,0.47045208,0.00338718,0.00997 923,0.00361526,-0.01183538,0.00405150,0.02215780,0.34692747,0.03147756 ,-0.01871892,0.02282001,-0.00405266,-0.00450308,-0.00376500,-0.0420081 9,0.76544101,-0.00245135,0.00858570,0.00760442,0.02215159,0.00376877,- 0.07608284,0.24803608,0.16000900,0.47051065,-0.08404349,-0.00464030,-0 .00380541,0.00338915,-0.03148102,-0.00245625,-0.13469117,0.02934762,-0 .06371349,0.56727082,0.00465078,-0.15584550,0.00174178,-0.00998199,-0. 01871426,-0.00858680,0.02854662,-0.11974947,0.01128590,0.03650013,0.49 502885,-0.00380109,-0.00175947,-0.09230460,0.00361648,-0.02281548,0.00 759789,-0.05226201,0.01635975,-0.11411681,-0.04019264,0.04261590,0.644 97318,-0.26160812,0.07756048,0.09981424,-0.03105415,0.00772519,0.00477 325,0.00044405,-0.00050575,-0.00168098,0.00181381,-0.00303283,-0.00005 876,0.28917828,0.07288129,-0.07986946,-0.03422650,-0.01460052,0.005594 93,0.00329444,-0.00173792,-0.00422164,-0.00249926,0.03167490,-0.019865 28,-0.01454506,-0.07695191,0.09702035,0.09818482,-0.03587329,-0.106673 52,-0.02237369,0.00728797,0.00554388,-0.00031594,0.00049816,-0.0003427 6,-0.00041020,0.00202077,-0.00025494,-0.10677068,0.03986489,0.11327335 ,-0.05847404,-0.00550675,0.01709490,-0.00262816,0.01344908,-0.03136547 ,-0.00033936,0.00075668,0.00065272,-0.00097008,-0.00049259,-0.00151800 ,-0.00074592,-0.01224549,0.03375412,0.06654093,-0.00578424,-0.09558970 ,0.09441521,0.00254744,0.00692787,-0.01476763,-0.00173668,-0.00441877, -0.00046535,-0.00195380,-0.01401199,0.03374261,-0.00005820,0.00434796, -0.01140481,0.00820061,0.10466285,0.01130917,0.09464322,-0.30875908,0. 00090879,0.00797717,-0.01777353,-0.00097372,-0.00039453,0.00179776,0.0 0123467,-0.00361693,0.00339309,0.00189671,0.00528929,-0.01602894,-0.01 321793,-0.10006608,0.33659804,0.00181719,0.00303498,-0.00005874,0.0004 4434,0.00050671,-0.00168111,-0.03105047,-0.00772985,0.00476737,-0.2616 3010,-0.07760378,0.09976799,0.00286968,0.00105766,-0.00061085,0.000175 83,0.00010738,-0.00055136,0.28920139,-0.03167679,-0.01986953,0.0145315 3,0.00173895,-0.00422468,0.00249975,0.01460283,0.00559750,-0.00329207, -0.07292531,-0.07989789,0.03423005,-0.00105790,0.00195573,0.00005968,- 0.00032247,-0.00430521,-0.00003795,0.07700002,0.09705149,-0.00041634,- 0.00202595,-0.00025271,-0.00031597,-0.00049924,-0.00034325,-0.02237651 ,-0.00729199,0.00553905,0.09813991,0.03587627,-0.10662349,-0.00061110, -0.00006047,0.00208251,-0.00027143,0.00029625,0.00055944,-0.10672242,- 0.03986233,0.11321904,-0.00097141,0.00049480,-0.00151538,-0.00033888,- 0.00075622,0.00065235,-0.00262350,-0.01344104,-0.03136605,-0.05847757, 0.00552184,0.01714838,0.00017634,0.00032338,-0.00027147,0.00120486,0.0 0038189,-0.00007445,-0.00075367,0.01223839,0.03375857,0.06655073,0.001 96329,-0.01400279,-0.03374366,0.00173669,-0.00441595,0.00046367,-0.002 55184,0.00692582,0.01476802,0.00580159,-0.09555611,-0.09436966,-0.0001 0745,-0.00430749,-0.00029740,-0.00038157,0.00208375,-0.00013264,0.0000 5528,0.00434790,0.01141176,-0.00822089,0.10462160,0.00123376,0.0036137 8,0.00338755,-0.00097411,0.00039301,0.00179806,0.00091015,-0.00797433, -0.01777815,0.01136330,-0.09459823,-0.30878001,-0.00055136,0.00003760, 0.00056001,-0.00007454,0.00013231,0.00233015,0.00190035,-0.00528300,-0 .01602232,-0.01327704,0.10001684,0.33662173,-0.00629448,0.01376437,-0. 02934611,-0.13080036,0.04376235,-0.10373085,0.00444289,-0.01601119,0.0 1694890,0.00030897,-0.00064175,0.00301064,0.00122527,-0.00042863,-0.00 174356,-0.00318305,-0.00317748,-0.00299730,0.00009123,0.00035617,-0.00 000836,0.00039047,-0.00024805,0.00024807,0.35080804,-0.01022284,0.0214 9366,-0.00546404,0.06572010,-0.20402115,0.05259994,0.01683647,-0.04255 838,-0.09714441,-0.00174648,-0.00530104,0.00816209,-0.00420739,-0.0019 0805,-0.00145672,-0.00405047,0.00012349,-0.00207994,-0.00247708,0.0012 8744,0.00034822,0.00070132,-0.00063351,0.00188338,0.05401078,0.7208976 1,-0.00639247,0.00489792,-0.02518764,-0.13607680,0.13575466,-0.2846515 8,-0.00911436,-0.03685940,0.04170685,0.00481653,0.00623560,-0.00670824 ,0.00178754,0.00102511,0.00036775,-0.00364385,-0.00182994,-0.00248733, 0.00182003,-0.00151879,0.00097478,0.00017016,0.00059540,-0.00007980,0. 26736588,0.01480154,0.67757052,0.00432364,-0.00158841,-0.00628132,0.00 104166,-0.00695300,-0.01190966,0.00626856,0.00019494,-0.00428941,-0.00 082886,0.00072031,0.00042666,0.00089786,0.00060921,0.00101016,-0.00092 611,-0.00051167,-0.00081157,-0.00012375,-0.00003996,-0.00006017,0.0000 2233,-0.00007952,0.00013257,-0.13295890,-0.08599936,-0.12002276,0.1268 8796,-0.00031413,-0.00147428,0.00404392,0.01325520,0.01341628,0.016028 45,0.00107166,-0.00649340,0.00155169,0.00010543,-0.00017429,0.00042427 ,-0.00011501,-0.00010952,-0.00017287,0.00089844,0.00032480,0.00065591, 0.00000082,0.00004944,-0.00001193,-0.00001926,0.00007119,-0.00006463,- 0.08007461,-0.14536805,-0.10383757,0.08528383,0.15145283,-0.00062260,0 .00465330,0.00010960,-0.02073237,-0.01687365,-0.01304435,-0.00409280,0 .00127706,0.00384998,0.00083483,0.00019467,0.00002742,-0.00063277,-0.0 0026888,-0.00050467,-0.00088550,-0.00026244,-0.00035330,0.00001410,-0. 00003121,0.00000378,0.00002373,0.00002218,-0.00010531,-0.11584222,-0.1 0113947,-0.22096092,0.13450534,0.11229394,0.22761172,0.00030919,0.0006 4245,0.00301043,0.00444396,0.01600991,0.01695273,-0.13079760,-0.043756 57,-0.10373847,-0.00628688,-0.01376189,-0.02934342,0.00009129,-0.00035 646,-0.00000840,0.00039044,0.00024772,0.00024793,0.00122476,0.00042937 ,-0.00174166,-0.00318245,0.00317730,-0.00299672,-0.10202458,0.03133900 ,-0.03913848,0.00406836,-0.02024147,0.00107233,0.35078776,0.00174463,- 0.00530081,-0.00816336,-0.01683042,-0.04256617,0.09713772,-0.06571734, -0.20400504,-0.05260055,0.01022346,0.02149178,0.00547086,0.00247720,0. 00128691,-0.00034955,-0.00070134,-0.00063288,-0.00188338,0.00420713,-0 .00190906,0.00145783,0.00404996,0.00012347,0.00208092,-0.03134672,-0.3 1424567,-0.03601325,0.00679699,-0.01310616,0.00086600,-0.05401716,0.72 091433,0.00481588,-0.00623566,-0.00671068,-0.00911098,0.03685326,0.041 71775,-0.13608994,-0.13575436,-0.28468471,-0.00638824,-0.00489508,-0.0 2518634,0.00182039,0.00151894,0.00097433,0.00017028,-0.00059556,-0.000 08016,0.00178767,-0.00102512,0.00036776,-0.00364321,0.00183027,-0.0024 8779,-0.03913955,0.03600208,-0.13567313,-0.00070536,-0.02883160,0.0061 7925,0.26735538,-0.01480092,0.67758498,-0.00082835,-0.00072033,0.00042 677,0.00626784,-0.00019520,-0.00428913,0.00104148,0.00695480,-0.011908 93,0.00432446,0.00158857,-0.00628105,-0.00012376,0.00003997,-0.0000600 6,0.00002233,0.00007952,0.00013260,0.00089775,-0.00060929,0.00101021,- 0.00092628,0.00051178,-0.00081184,0.00406869,-0.00679715,-0.00070428,- 0.00248280,0.00038027,0.00248743,-0.13294982,0.08600756,-0.12001041,0. 12687779,-0.00010544,-0.00017424,-0.00042426,-0.00107211,-0.00649304,- 0.00155214,-0.01325298,0.01341629,-0.01602700,0.00031436,-0.00147360,- 0.00404365,-0.00000080,0.00004945,0.00001196,0.00001926,0.00007119,0.0 0006467,0.00011495,-0.00010950,0.00017282,-0.00089822,0.00032479,-0.00 065597,0.02023969,-0.01310733,0.02882925,-0.00038024,0.00101726,-0.000 12623,0.08008410,-0.14539608,0.10385209,-0.08529360,0.15148113,0.00083 457,-0.00019473,0.00002722,-0.00409248,-0.00127780,0.00384949,-0.02073 396,0.01687698,-0.01304805,-0.00062275,-0.00465331,0.00010935,0.000014 09,0.00003121,0.00000374,0.00002374,-0.00002216,-0.00010531,-0.0006328 8,0.00026896,-0.00050489,-0.00088538,0.00026239,-0.00035335,0.00107435 ,-0.00086807,0.00618175,0.00248736,0.00012627,-0.00075600,-0.11582819, 0.10115221,-0.22094113,0.13449124,-0.11230723,0.22759356,-0.00445429,- 0.00206408,-0.00403283,-0.00062217,-0.00203540,-0.00100483,-0.05843972 ,0.04989269,-0.00784941,-0.00029795,0.02815300,0.00046121,0.00000007,0 .00167213,-0.00003279,-0.00009552,0.00079940,0.00025494,0.00025071,-0. 00071750,0.00064119,0.00056508,-0.00050733,-0.00016083,0.00708832,-0.0 0284823,-0.00339571,-0.00008150,-0.00021455,0.00005162,0.00518695,-0.0 0970308,-0.00081805,-0.00386645,-0.00089075,0.00267617,0.05627378,0.00 073395,0.00078905,0.00050268,-0.00004513,0.00041517,0.00053765,0.04966 326,-0.36801331,-0.02918895,-0.00093717,-0.00670826,-0.00245658,-0.000 02495,-0.00001011,0.00001345,0.00008317,-0.00041857,-0.00002937,0.0006 9925,-0.00011523,-0.00011193,-0.00010781,0.00032604,0.00064696,0.00098 626,0.00057005,-0.00315534,-0.00001831,-0.00050953,0.00019912,0.003957 23,-0.01148026,0.00239735,-0.00141739,0.00077155,0.00037676,-0.0534946 8,0.38674638,-0.00267200,0.00232676,-0.00100073,-0.00071229,0.00128718 ,-0.00029206,-0.00889632,-0.01944521,-0.06202472,-0.00105272,0.0186159 5,0.00424840,0.00006713,0.00015553,0.00013526,-0.00007452,0.00088326,- 0.00015491,-0.00008914,-0.00021109,0.00050485,0.00118735,-0.00029589,0 .00037592,-0.00702497,-0.00026910,-0.00453692,0.00005459,-0.00169324,0 .00018722,0.00335340,-0.03778839,0.00380972,0.00344819,0.00083566,-0.0 0080925,0.01063831,0.02943195,0.06161637,-0.00029676,-0.02815186,0.000 45968,-0.05844898,-0.04991030,-0.00785121,-0.00062232,0.00203524,-0.00 100431,-0.00445497,0.00206436,-0.00403065,0.00025004,0.00071759,0.0006 4104,0.00056547,0.00050746,-0.00016062,0.00000026,-0.00167257,-0.00003 335,-0.00009552,-0.00079893,0.00025478,0.00518770,0.00970473,-0.000817 95,-0.00386616,0.00089049,0.00267615,0.00708751,0.00284760,-0.00339613 ,-0.00008147,0.00021472,0.00005166,-0.00020921,-0.00014384,0.00032896, 0.05628142,0.00093761,-0.00670467,0.00245584,-0.04967852,-0.36799756,0 .02916938,0.00004522,0.00041524,-0.00053748,-0.00073375,0.00078934,-0. 00050177,-0.00069915,-0.00011573,0.00011172,0.00010777,0.00032635,-0.0 0064694,0.00002502,-0.00001015,-0.00001344,-0.00008313,-0.00041836,0.0 0002918,-0.00395840,-0.01148328,-0.00239791,0.00141744,0.00077147,-0.0 0037687,-0.00098620,0.00056960,0.00315606,0.00001829,-0.00050964,-0.00 019919,0.00014386,-0.00001642,-0.00012031,0.05351078,0.38673044,-0.001 05266,-0.01861464,0.00424710,-0.00889911,0.01942551,-0.06202217,-0.000 71201,-0.00128710,-0.00029227,-0.00267245,-0.00232631,-0.00100018,-0.0 0008948,0.00021070,0.00050436,0.00118753,0.00029572,0.00037598,0.00006 719,-0.00015588,0.00013532,-0.00007439,-0.00088288,-0.00015518,0.00335 490,0.03778610,0.00381223,0.00344833,-0.00083582,-0.00080947,-0.007025 33,0.00026998,-0.00453618,0.00005466,0.00169311,0.00018736,0.00032900, 0.00012030,-0.00011608,0.01064083,-0.02941222,0.06161191,-0.00129509,- 0.00002640,0.00050678,0.00117467,0.00084680,-0.00650629,-0.02291651,-0 .00118385,0.01104723,0.00082770,0.00069268,-0.00183853,-0.00002286,-0. 00019896,-0.00028783,-0.00014668,-0.00024976,0.00033199,0.00070082,-0. 00062648,0.00087417,-0.00034506,-0.00003802,0.00056039,0.00286848,-0.0 0114415,-0.00259651,0.00013332,-0.00056401,-0.00029537,-0.00187821,-0. 00259796,0.00403994,-0.00012258,0.00018409,-0.00032674,0.00198920,0.00 016177,-0.00050468,0.00008143,-0.00004703,0.00037528,0.49344880,-0.000 35826,0.00031864,0.00049425,0.00164080,-0.00314027,0.00089167,0.005057 78,0.00343005,-0.00031850,-0.00147081,-0.00166810,-0.00061642,-0.00042 887,-0.00040138,-0.00019230,0.00004787,-0.00021606,-0.00005495,-0.0002 6573,0.00034945,0.00027333,0.00009296,0.00032287,0.00021764,-0.0011088 8,0.00120193,-0.00078210,0.00076383,-0.00061528,-0.00112034,-0.0015396 2,-0.00088736,-0.00046833,-0.00023543,0.00068795,0.00188823,-0.0054437 1,-0.00258166,0.00112258,0.00046555,-0.00028565,-0.00006156,-0.2811403 4,1.12207034,-0.00266165,0.00042083,0.00146439,0.00735611,0.00037404,- 0.01758882,0.00439529,-0.00148100,-0.00283823,0.00299158,0.00071416,-0 .00055573,-0.00059127,-0.00023689,-0.00056225,-0.00003416,0.00002500,0 .00040489,0.00080193,-0.00068953,0.00008065,0.00023252,-0.00006510,-0. 00018067,0.00474049,-0.01123791,0.00144247,-0.00023516,-0.00062525,-0. 00004762,0.00441250,0.00361572,0.00553049,0.00085505,0.00129909,-0.002 40533,0.00068089,0.00026141,0.00034238,-0.00056064,-0.00003847,0.00047 671,0.18046782,-0.15921886,0.38955090,-0.00190067,-0.00065365,0.001763 66,0.00899786,0.00521578,-0.02672701,0.02632785,0.00948727,-0.06761496 ,-0.02400299,-0.00398751,0.01044625,-0.00021886,-0.00028449,0.00048870 ,0.00044260,0.00025995,0.00053801,-0.00386791,0.00272535,-0.00164389,- 0.00047175,-0.00027401,0.00205022,0.00506908,-0.03473700,0.02158744,-0 .00130596,-0.00013432,0.00078272,0.00232243,0.04497550,0.03014282,-0.0 0174926,0.00020981,0.00182739,-0.00395535,-0.00115040,0.00213249,-0.00 115244,-0.00025293,0.00063866,-0.14268215,0.01085384,-0.05832123,0.367 90949,-0.00866187,0.00050835,0.00529878,0.03387893,-0.00524527,-0.0800 7801,0.03406816,-0.01190136,-0.07520797,-0.00651475,0.00053262,0.00491 753,-0.00215009,-0.00076177,-0.00044227,0.00084551,0.00000143,0.001755 12,-0.00098816,0.00049580,-0.00054413,0.00047029,-0.00009494,0.0005651 8,0.01514714,-0.06739139,0.03457192,-0.00275086,-0.00040763,0.00203710 ,0.01067407,0.06096963,0.04252413,-0.00284319,0.00055253,0.00161999,-0 .00747187,-0.00178616,0.00614268,-0.00208088,-0.00002916,0.00140900,0. 03807752,-0.10609599,0.00379224,0.01095351,0.78255661,0.00287926,-0.00 028903,-0.00208163,-0.01300374,-0.00335989,0.03021406,-0.02387637,-0.0 0414506,0.04421883,0.00503994,0.00018008,-0.00423036,0.00061503,0.0002 8269,-0.00008922,0.00024249,0.00031962,-0.00068408,0.00022832,-0.00016 588,-0.00002014,-0.00284652,0.00030417,-0.00077411,-0.00274280,0.03366 256,-0.02275418,0.00109869,0.00057268,-0.00047830,-0.00156110,-0.04541 195,-0.03747461,0.00152711,-0.00023910,-0.00112381,0.00188029,-0.00002 186,-0.00119914,0.00138639,-0.00007236,-0.00110375,-0.06402200,0.00204 642,-0.12912798,0.28167746,0.20055062,0.46558327,-0.02399694,0.0039849 9,0.01044980,0.02632141,-0.00948502,-0.06761158,0.00899987,-0.00521677 ,-0.02672541,-0.00190233,0.00065405,0.00176479,-0.00386784,-0.00272431 ,-0.00164392,-0.00046963,0.00027384,0.00204903,-0.00021922,0.00028436, 0.00048831,0.00044277,-0.00025996,0.00053794,0.00232103,-0.04497509,0. 03013721,-0.00174970,-0.00020982,0.00182765,0.00506976,0.03473354,0.02 158943,-0.00130548,0.00013435,0.00078250,-0.00115316,0.00025293,0.0006 3906,-0.00395445,0.00115016,0.00213216,-0.01191901,0.03355387,-0.01723 215,-0.10731967,-0.05016729,-0.01540917,0.36791648,0.00651374,0.000531 85,-0.00491731,-0.03406004,-0.01190216,0.07520541,-0.03388643,-0.00524 914,0.08007896,0.00866280,0.00050846,-0.00529794,0.00098815,0.00049560 ,0.00054369,-0.00047022,-0.00009556,-0.00056532,0.00215010,-0.00076207 ,0.00044266,-0.00084502,0.00000166,-0.00175580,-0.01067268,0.06097133, -0.04251738,0.00284402,0.00055245,-0.00162035,-0.01514908,-0.06738735, -0.03457680,0.00275000,-0.00040765,-0.00203668,0.00208164,-0.00002915, -0.00140935,0.00746936,-0.00178576,-0.00614152,0.01844901,-0.03186996, 0.03610942,0.05019473,-0.39362229,-0.03425271,-0.01100873,0.78254664,0 .00504000,-0.00018091,-0.00423039,-0.02387214,0.00414552,0.04421704,-0 .01300536,0.00335888,0.03021017,0.00287942,0.00028852,-0.00208076,0.00 022832,0.00016593,-0.00002039,-0.00284546,-0.00030387,-0.00077392,0.00 061498,-0.00028278,-0.00008905,0.00024285,-0.00031970,-0.00068433,-0.0 0156007,0.04541118,-0.03746773,0.00152745,0.00023916,-0.00112403,-0.00 274354,-0.03365829,-0.02275508,0.00109814,-0.00057272,-0.00047803,0.00 138661,0.00007246,-0.00110372,0.00187949,0.00002137,-0.00119863,-0.004 76148,0.02687931,0.00256712,-0.01541040,0.03426640,-0.12644480,0.28169 016,-0.20057028,0.46558752,0.00082773,-0.00069271,-0.00183925,-0.02291 679,0.00118380,0.01104983,0.00117488,-0.00084621,-0.00650654,-0.001295 08,0.00002638,0.00050663,0.00070109,0.00062653,0.00087426,-0.00034470, 0.00003796,0.00056025,-0.00002277,0.00019910,-0.00028774,-0.00014682,0 .00024989,0.00033203,-0.00187726,0.00259781,0.00404038,-0.00012256,-0. 00018404,-0.00032689,0.00286883,0.00114433,-0.00259694,0.00013346,0.00 056408,-0.00029539,0.00008131,0.00004698,0.00037532,0.00198886,-0.0001 6163,-0.00050437,0.03040559,0.01790732,0.03250318,-0.01191520,-0.01844 774,-0.00475948,-0.14265588,-0.03807313,-0.06400257,0.49338232,0.00147 077,-0.00166824,0.00061551,-0.00506023,0.00343155,0.00031973,-0.001639 86,-0.00314106,-0.00089349,0.00035807,0.00031890,-0.00049333,0.0002656 8,0.00034960,-0.00027304,-0.00009295,0.00032287,-0.00021711,0.00042882 ,-0.00040149,0.00019197,-0.00004787,-0.00021608,0.00005474,0.00153963, -0.00088856,0.00046839,0.00023488,0.00068851,-0.00188750,0.00110965,0. 00120264,0.00078213,-0.00076384,-0.00061528,0.00112010,-0.00046563,-0. 00028554,0.00006172,0.00544574,-0.00258246,-0.00112389,-0.01789411,-0. 13132032,-0.02032488,-0.03355213,-0.03187336,-0.02687650,-0.01084828,- 0.10609831,-0.00204351,0.28109303,1.12216048,0.00299018,-0.00071294,-0 .00055639,0.00439689,0.00148032,-0.00284229,0.00735852,-0.00037289,-0. 01759071,-0.00266176,-0.00042072,0.00146382,0.00080171,0.00068928,0.00 008062,0.00023211,0.00006505,-0.00018035,-0.00059103,0.00023707,-0.000 56230,-0.00003447,-0.00002516,0.00040495,0.00441317,-0.00361801,0.0055 3087,0.00085473,-0.00129887,-0.00240559,0.00474110,0.01123925,0.001444 07,-0.00023518,0.00062512,-0.00004747,-0.00056073,0.00003848,0.0004767 3,0.00068146,-0.00026150,0.00034237,0.03250166,0.02033365,0.02388654,- 0.01722963,-0.03611077,0.00257167,-0.05830609,-0.00378795,-0.12911144, 0.18043054,0.15919466,0.38952538,-0.00023248,-0.00019608,-0.00014443,0 .00294365,-0.00087237,-0.00209820,0.00294287,0.00087249,-0.00209678,-0 .00023219,0.00019623,-0.00014476,-0.00016215,0.00000397,0.00003168,0.0 0022235,-0.00017299,0.00012315,-0.00016204,-0.00000413,0.00003188,0.00 022236,0.00017299,0.00012333,0.00045929,-0.00070537,0.00016880,-0.0001 4021,-0.00020313,-0.00002247,0.00046013,0.00070601,0.00016898,-0.00014 005,0.00020292,-0.00002234,-0.00052304,0.00002614,0.00017056,-0.000523 44,-0.00002612,0.00017078,-0.13912755,-0.02377223,-0.06163583,-0.02074 033,-0.03136259,-0.03769854,-0.02074609,0.03136130,-0.03770099,-0.1391 3227,0.02377638,-0.06164187,0.26180789,0.00170277,-0.00050389,-0.00105 821,-0.00383180,0.00050796,0.00635453,0.00383290,0.00050890,-0.0063552 7,-0.00170301,-0.00050435,0.00105751,0.00054110,0.00056809,0.00044697, -0.00003343,0.00021506,-0.00029356,-0.00054098,0.00056826,-0.00044683, 0.00003323,0.00021504,0.00029377,-0.00068165,0.00071388,0.00202335,-0. 00029425,0.00014506,0.00074948,0.00068238,0.00071467,-0.00202303,0.000 29440,0.00014520,-0.00074948,0.00040654,0.00064845,0.00024514,-0.00040 680,0.00064860,-0.00024500,-0.03487720,-0.12323129,-0.03896403,-0.0185 3240,-0.01636168,-0.01025627,0.01853133,-0.01635585,0.01025457,0.03487 804,-0.12324413,0.03896679,-0.00001081,0.48044608,-0.00058531,0.000035 57,-0.00006122,-0.00100937,0.00061310,-0.00068840,-0.00100942,-0.00061 275,-0.00068878,-0.00058581,-0.00003590,-0.00006139,-0.00016086,-0.000 12260,0.00033620,0.00016906,-0.00016583,0.00039072,-0.00016101,0.00012 262,0.00033620,0.00016896,0.00016589,0.00039100,0.00126156,-0.00053001 ,-0.00007524,-0.00042103,0.00109718,0.00087742,0.00126133,0.00052947,- 0.00007438,-0.00042101,-0.00109694,0.00087690,0.00028006,0.00016229,-0 .00017635,0.00028013,-0.00016230,-0.00017642,-0.06125137,-0.02534284,- 0.12793371,-0.03489675,-0.01763300,-0.01652130,-0.03489938,0.01763133, -0.01652395,-0.06125799,0.02534641,-0.12793876,0.18687225,-0.00000613, 0.23640916,0.00103279,0.00030638,-0.00063603,-0.00274760,0.00018720,0. 00876823,-0.00690541,0.00186745,0.01722084,0.00050840,0.00063832,0.001 93655,0.00016985,-0.00010210,0.00002569,-0.00014864,0.00005597,-0.0001 2494,0.00042450,-0.00025345,-0.00022277,-0.00133832,-0.00006756,-0.000 45202,-0.00199475,0.00848399,-0.00349258,0.00029377,0.00005316,-0.0002 4775,-0.00217880,-0.00740527,-0.00473849,0.00037834,-0.00016115,-0.000 31557,0.00090673,0.00010414,-0.00043992,0.00003802,-0.00000912,-0.0001 9129,-0.00354341,-0.01883378,-0.01312257,-0.09272440,-0.06159279,-0.10 857392,0.00865216,-0.00784938,-0.00163264,0.00241821,0.00363824,-0.005 00391,-0.00344874,-0.00210396,-0.00399569,0.10320884,0.00024817,-0.000 08471,-0.00036601,-0.00106664,-0.00056840,0.00157930,-0.00134779,0.000 60150,0.00156285,-0.00049053,-0.00034719,0.00006396,0.00006969,0.00003 459,0.00012941,0.00008132,-0.00015948,0.00003415,0.00001408,0.00008609 ,0.00028534,0.00016601,0.00051080,0.00028811,-0.00029244,0.00143350,-0 .00027605,0.00006516,-0.00002867,-0.00003416,0.00042624,-0.00098003,-0 .00081373,0.00000218,-0.00001734,-0.00000573,-0.00023393,0.00014609,0. 00056301,0.00021824,-0.00003272,-0.00015935,0.00319725,0.00973687,0.01 076834,-0.07443478,-0.18634722,-0.14279144,-0.01457252,-0.00903991,-0. 02641432,0.00412770,-0.00733450,0.00108576,0.00457364,0.00325008,0.002 27573,0.08299295,0.18852132,-0.00054193,-0.00034753,0.00033334,0.00200 013,0.00050884,-0.00638728,0.00615724,-0.00209370,-0.01683385,-0.00240 830,-0.00080816,0.00034118,-0.00014391,0.00002457,0.00001086,0.0000648 9,0.00006077,0.00011447,-0.00048728,0.00049817,0.00041584,0.00027441,0 .00027663,0.00144792,0.00157473,-0.00652762,0.00259886,-0.00023569,0.0 0004469,0.00022002,0.00153733,0.00634728,0.00420075,-0.00037643,0.0000 8904,0.00030600,-0.00054839,0.00060990,0.00001804,-0.00013520,0.000030 02,0.00016991,0.00080062,-0.01487757,-0.00762982,-0.11549620,-0.155563 26,-0.21908727,0.00131133,0.01234258,0.01320093,-0.00442156,0.00556294 ,0.00110902,-0.00317780,-0.00125693,-0.00039686,0.10956679,0.15370596, 0.22608310,0.00050861,-0.00063834,0.00193614,-0.00690308,-0.00186723,0 .01721943,-0.00274753,-0.00018737,0.00876751,0.00103257,-0.00030645,-0 .00063600,0.00042451,0.00025352,-0.00022288,-0.00133777,0.00006807,-0. 00045188,0.00016983,0.00010203,0.00002567,-0.00014869,-0.00005615,-0.0 0012496,-0.00217831,0.00740512,-0.00473744,0.00037845,0.00016113,-0.00 031559,-0.00199484,-0.00848301,-0.00349271,0.00029362,-0.00005317,-0.0 0024770,0.00003811,0.00000916,-0.00019134,0.00090661,-0.00010413,-0.00 044016,0.00241892,-0.00363810,-0.00500405,0.00865212,0.00784786,-0.001 63361,-0.09275318,0.06161736,-0.10860791,-0.00354386,0.01883239,-0.013 11946,-0.00344851,0.00210339,-0.00399606,-0.00298904,-0.00029796,0.002 64401,0.10323416,0.00049057,-0.00034697,-0.00006449,0.00134712,0.00060 148,-0.00156181,0.00106632,-0.00056838,-0.00157846,-0.00024816,-0.0000 8484,0.00036624,-0.00001411,0.00008609,-0.00028513,-0.00016569,0.00051 067,-0.00028789,-0.00006964,0.00003458,-0.00012949,-0.00008136,-0.0001 5960,-0.00003426,-0.00042625,-0.00097947,0.00081335,-0.00000221,-0.000 01732,0.00000576,0.00029238,0.00143274,0.00027576,-0.00006511,-0.00002 868,0.00003412,-0.00021824,-0.00003274,0.00015932,0.00023369,0.0001459 2,-0.00056278,-0.00412725,-0.00733590,-0.00108593,0.01457571,-0.009037 12,0.02641511,0.07445583,-0.18633587,0.14279280,-0.00319832,0.00973869 ,-0.01076968,-0.00457461,0.00325013,-0.00227657,0.00029765,0.00098245, -0.00131851,-0.08301455,0.18850697,-0.00240754,0.00080796,0.00034165,0 .00615503,0.00209331,-0.01683266,0.00200046,-0.00050856,-0.00638670,-0 .00054209,0.00034792,0.00033336,-0.00048718,-0.00049815,0.00041578,0.0 0027494,-0.00027667,0.00144726,-0.00014392,-0.00002455,0.00001084,0.00 006496,-0.00006063,0.00011450,0.00153716,-0.00634700,0.00419977,-0.000 37649,-0.00008903,0.00030603,0.00157469,0.00652671,0.00259892,-0.00023 558,-0.00004468,0.00021995,-0.00013526,-0.00003004,0.00016995,-0.00054 844,-0.00060971,0.00001805,-0.00442184,-0.00556290,0.00111003,0.001310 72,-0.01234070,0.01320013,-0.11552905,0.15556470,-0.21910417,0.0008004 4,0.01487586,-0.00762844,-0.00317798,0.00125673,-0.00039681,0.00264417 ,0.00131875,-0.00154086,0.10960163,-0.15370773,0.22609816,0.00032240,- 0.00013669,-0.00013980,-0.00039345,-0.00002952,0.00290392,0.00140545,0 .00202340,-0.00155006,-0.00068453,-0.00028115,0.00116106,-0.00002780,0 .00006626,0.00005834,0.00007601,0.00005588,-0.00011037,-0.00041056,0.0 0029561,-0.00031651,0.00016889,-0.00002168,-0.00011310,-0.00125138,0.0 0209389,-0.00030088,0.00011208,0.00019484,-0.00000978,-0.00176664,-0.0 0101771,-0.00145982,0.00015848,0.00002100,-0.00024992,0.00131940,0.000 61550,-0.00064289,-0.00000131,0.00000006,-0.00009457,-0.20609950,0.267 51778,-0.07319739,-0.00285375,0.04088533,-0.01265562,-0.00286105,-0.00 218462,-0.00779234,-0.00394903,-0.00033689,-0.00683968,0.02985033,-0.0 1959798,0.00717906,0.00019306,-0.00098853,0.00042087,-0.00020576,0.002 45759,0.00162035,0.18575395,-0.00073753,-0.00006213,0.00020050,0.00093 442,0.00092843,-0.00555299,-0.00400787,-0.00372269,-0.00105632,0.00111 905,0.00129442,-0.00031059,0.00008604,0.00018513,-0.00000956,-0.000049 57,0.00003707,0.00015317,0.00035908,-0.00040398,0.00023159,-0.00002292 ,-0.00010719,0.00026595,0.00212774,-0.00495684,0.00189557,-0.00051686, 0.00011374,0.00056215,0.00286534,0.00414880,0.00272440,-0.00020366,-0. 00029874,-0.00088074,0.00292967,0.00141815,-0.00048772,-0.00023003,0.0 0015606,0.00011040,0.26619863,-0.75421993,0.15709777,0.01943517,-0.020 68681,0.00913566,0.00089306,0.00602509,0.00558641,-0.01691104,0.025748 94,-0.01949217,0.01113829,-0.10617303,0.00163808,0.00121012,0.00002596 ,0.00273913,0.00145691,-0.00038862,0.00004744,-0.28985386,0.86448248,0 .00077002,-0.00008343,-0.00039849,-0.00148674,-0.00020079,0.00502774,0 .00031524,0.00058553,0.00224280,-0.00055822,-0.00025949,-0.00018640,0. 00010203,0.00000124,0.00013429,0.00004051,-0.00006856,-0.00009785,-0.0 0014218,0.00013363,0.00005374,0.00002353,0.00000688,0.00006708,-0.0013 5249,0.00386438,-0.00085037,0.00015593,0.00014606,-0.00013249,-0.00004 130,-0.00215986,-0.00295309,-0.00035341,-0.00023688,0.00134978,-0.0007 3145,-0.00038348,-0.00045994,-0.00001003,-0.00000681,-0.00001103,-0.07 671320,0.15681431,-0.13435184,-0.01495725,0.03329526,0.01078296,-0.003 08939,-0.00517429,-0.00337574,-0.00797963,0.00234288,-0.00363385,0.010 85094,-0.02712310,0.02604814,0.00215339,-0.00157824,0.00100454,0.00087 439,0.00122175,0.00030094,0.09082915,-0.15786796,0.09832903,-0.0006844 7,0.00028091,0.00116155,0.00140398,-0.00202330,-0.00155022,-0.00039359 ,0.00002931,0.00290391,0.00032232,0.00013668,-0.00013973,-0.00041066,- 0.00029561,-0.00031656,0.00016884,0.00002172,-0.00011309,-0.00002780,- 0.00006635,0.00005831,0.00007609,-0.00005584,-0.00011038,-0.00176639,0 .00101740,-0.00145992,0.00015850,-0.00002093,-0.00024980,-0.00125155,- 0.00209389,-0.00030093,0.00011203,-0.00019486,-0.00000977,-0.00000130, -0.00000007,-0.00009456,0.00131972,-0.00061609,-0.00064351,-0.00395033 ,0.00033413,-0.00684128,-0.00286073,0.00218376,-0.00779210,-0.00284985 ,-0.04088289,-0.01265253,-0.20606007,-0.26749150,-0.07317823,0.0298502 1,0.01960820,0.00717868,-0.00020557,-0.00245751,0.00162035,0.00019305, 0.00098863,0.00042083,0.00114472,0.00177985,0.00130015,0.18571285,-0.0 0111907,0.00129430,0.00031136,0.00400819,-0.00372397,0.00105618,-0.000 93506,0.00092833,0.00555419,0.00073769,-0.00006222,-0.00020080,-0.0003 5914,-0.00040399,-0.00023175,0.00002285,-0.00010715,-0.00026609,-0.000 08606,0.00018512,0.00000966,0.00004966,0.00003707,-0.00015316,-0.00286 540,0.00414983,-0.00272434,0.00020403,-0.00029892,0.00088036,-0.002128 69,-0.00495770,-0.00189629,0.00051686,0.00011378,-0.00056208,0.0002300 4,0.00015601,-0.00011043,-0.00293035,0.00141853,0.00048814,0.01690779, 0.02575106,0.01948984,-0.00089300,0.00602518,-0.00558756,-0.01943452,- 0.02069206,-0.00913614,-0.26616812,-0.75429286,-0.15708479,-0.01112992 ,-0.10617126,-0.00163279,-0.00145701,-0.00038909,-0.00004725,-0.001210 47,0.00002579,-0.00273904,-0.00177854,-0.01354431,-0.00326905,0.289818 24,0.86455855,-0.00055788,0.00025927,-0.00018635,0.00031561,-0.0005856 0,0.00224369,-0.00148733,0.00020049,0.00502804,0.00077016,0.00008341,- 0.00039844,-0.00014208,-0.00013360,0.00005376,0.00002358,-0.00000692,0 .00006695,0.00010198,-0.00000128,0.00013434,0.00004060,0.00006861,-0.0 0009784,-0.00004160,0.00216081,-0.00295278,-0.00035319,0.00023659,0.00 134960,-0.00135253,-0.00386445,-0.00085074,0.00015592,-0.00014600,-0.0 0013250,-0.00001000,0.00000680,-0.00001103,-0.00073204,0.00038373,-0.0 0045996,-0.00798004,-0.00234473,-0.00363458,-0.00308923,0.00517415,-0. 00337624,-0.01495323,-0.03329507,0.01078337,-0.07669451,-0.15680379,-0 .13433845,0.01084964,0.02712903,0.02604785,0.00087442,-0.00122164,0.00 030116,0.00215297,0.00157852,0.00100432,0.00129997,0.00326983,0.001110 05,0.09080882,0.15785182,0.09831577||0.00000518,0.00000530,0.00000824, -0.00000750,0.00000852,-0.00001595,0.00000256,-0.00000342,-0.00000378, -0.00000227,-0.00000105,-0.00000240,-0.00000026,0.00000014,-0.00000056 ,0.00000081,0.00000032,0.00000014,-0.00000035,-0.00000146,-0.00000195, 0.00000170,-0.00000643,-0.00000100,0.00000212,-0.00000339,0.00000765,0 .00000070,-0.00000350,0.00000137,0.00000146,0.00000204,0.00000661,0.00 000156,0.00000026,-0.00000127,-0.00000229,0.00000487,-0.00000041,0.000 00120,0.00000038,0.00000163,0.00000388,0.00000847,-0.00000058,-0.00000 767,-0.00000437,0.00000331,-0.00001465,0.00000307,-0.00001385,0.000020 25,0.00000179,0.00001484,-0.00000655,0.00000523,-0.00000479,-0.0000015 6,-0.00000386,-0.00000471,-0.00000024,-0.00000433,0.00000365,0.0000024 9,-0.00000953,0.00000270,-0.00000060,0.00000096,0.00000111|||@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 15:02:20 2013.