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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 B.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: IA32W-G09RevB.01 12-Aug-2010 21-Mar-2012 ****************************************** %chk=Z:\3rdyearphysicallab\Diels_alder\3_regio_diels_alder\exo\hf\3_regio_diels_ alder_hf_1_freq.chk ---------------------------------------------- # freq=modredundant hf/3-21g geom=connectivity ---------------------------------------------- 1/10=4,18=120,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=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=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.3858 0.6865 -1.14249 H 0.07647 1.32045 -1.93817 C 0.38603 -0.68663 -1.14253 H 0.07612 -1.32062 -1.9379 C 1.43753 1.14462 -0.20516 C 1.43794 -1.14445 -0.20521 O 1.96709 0.00024 0.39256 O 1.81731 -2.23895 0.0723 O 1.81626 2.23937 0.07231 C -1.37257 1.3627 0.10682 H -1.24273 2.42261 -0.00783 C -2.29787 0.69838 -0.65438 H -2.85263 1.2245 -1.40743 C -2.29784 -0.69927 -0.65398 H -2.8526 -1.22582 -1.40673 C -1.37225 -1.36299 0.10737 H -1.24268 -2.42306 -0.00622 C -0.94102 0.77962 1.44121 C -0.94079 -0.77922 1.44153 H -1.66971 1.12408 2.16725 H 0.01079 1.17831 1.75649 H -1.66925 -1.12374 2.16774 H 0.01123 -1.17758 1.75649 The following ModRedundant input section has been read: B 3 16 D B 1 10 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0633 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3731 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4814 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.2605 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.637 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.7277 calculate D2E/DX2 analytically ! ! R7 R(1,18) 2.906 calculate D2E/DX2 analytically ! ! R8 R(2,10) 2.5067 calculate D2E/DX2 analytically ! ! R9 R(2,12) 2.7699 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.0633 calculate D2E/DX2 analytically ! ! R11 R(3,6) 1.4814 calculate D2E/DX2 analytically ! ! R12 R(3,14) 2.728 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.2608 calculate D2E/DX2 analytically ! ! R14 R(3,17) 2.638 calculate D2E/DX2 analytically ! ! R15 R(3,19) 2.9063 calculate D2E/DX2 analytically ! ! R16 R(4,14) 2.7695 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.5065 calculate D2E/DX2 analytically ! ! R18 R(5,7) 1.3955 calculate D2E/DX2 analytically ! ! R19 R(5,9) 1.1912 calculate D2E/DX2 analytically ! ! R20 R(5,10) 2.8358 calculate D2E/DX2 analytically ! ! R21 R(5,18) 2.9157 calculate D2E/DX2 analytically ! ! R22 R(5,21) 2.4259 calculate D2E/DX2 analytically ! ! R23 R(6,7) 1.3956 calculate D2E/DX2 analytically ! ! R24 R(6,8) 1.1912 calculate D2E/DX2 analytically ! ! R25 R(6,16) 2.836 calculate D2E/DX2 analytically ! ! R26 R(6,19) 2.9161 calculate D2E/DX2 analytically ! ! R27 R(6,23) 2.4259 calculate D2E/DX2 analytically ! ! R28 R(7,21) 2.6599 calculate D2E/DX2 analytically ! ! R29 R(7,23) 2.6595 calculate D2E/DX2 analytically ! ! R30 R(8,23) 2.6879 calculate D2E/DX2 analytically ! ! R31 R(9,21) 2.6874 calculate D2E/DX2 analytically ! ! R32 R(10,11) 1.074 calculate D2E/DX2 analytically ! ! R33 R(10,12) 1.37 calculate D2E/DX2 analytically ! ! R34 R(10,18) 1.5188 calculate D2E/DX2 analytically ! ! R35 R(12,13) 1.0731 calculate D2E/DX2 analytically ! ! R36 R(12,14) 1.3976 calculate D2E/DX2 analytically ! ! R37 R(14,15) 1.0731 calculate D2E/DX2 analytically ! ! R38 R(14,16) 1.37 calculate D2E/DX2 analytically ! ! R39 R(16,17) 1.074 calculate D2E/DX2 analytically ! ! R40 R(16,19) 1.5189 calculate D2E/DX2 analytically ! ! R41 R(18,19) 1.5588 calculate D2E/DX2 analytically ! ! R42 R(18,20) 1.0848 calculate D2E/DX2 analytically ! ! R43 R(18,21) 1.079 calculate D2E/DX2 analytically ! ! R44 R(19,22) 1.0848 calculate D2E/DX2 analytically ! ! R45 R(19,23) 1.079 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 126.5997 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7105 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 75.5115 calculate D2E/DX2 analytically ! ! A4 A(2,1,18) 120.8892 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 108.0072 calculate D2E/DX2 analytically ! ! A6 A(3,1,10) 107.4145 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 131.1846 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 90.2593 calculate D2E/DX2 analytically ! ! A9 A(3,1,18) 91.842 calculate D2E/DX2 analytically ! ! A10 A(5,1,11) 87.8562 calculate D2E/DX2 analytically ! ! A11 A(5,1,12) 125.7263 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 46.5704 calculate D2E/DX2 analytically ! ! A13 A(11,1,18) 46.7137 calculate D2E/DX2 analytically ! ! A14 A(12,1,18) 52.5226 calculate D2E/DX2 analytically ! ! A15 A(1,3,4) 126.5994 calculate D2E/DX2 analytically ! ! A16 A(1,3,6) 108.0075 calculate D2E/DX2 analytically ! ! A17 A(1,3,14) 90.2556 calculate D2E/DX2 analytically ! ! A18 A(1,3,16) 107.399 calculate D2E/DX2 analytically ! ! A19 A(1,3,17) 131.1567 calculate D2E/DX2 analytically ! ! A20 A(1,3,19) 91.8201 calculate D2E/DX2 analytically ! ! A21 A(4,3,6) 119.7336 calculate D2E/DX2 analytically ! ! A22 A(4,3,17) 75.5099 calculate D2E/DX2 analytically ! ! A23 A(4,3,19) 120.8661 calculate D2E/DX2 analytically ! ! A24 A(6,3,14) 125.7204 calculate D2E/DX2 analytically ! ! A25 A(6,3,17) 87.8473 calculate D2E/DX2 analytically ! ! A26 A(14,3,17) 46.5594 calculate D2E/DX2 analytically ! ! A27 A(14,3,19) 52.5167 calculate D2E/DX2 analytically ! ! A28 A(17,3,19) 46.6993 calculate D2E/DX2 analytically ! ! A29 A(1,5,7) 106.6684 calculate D2E/DX2 analytically ! ! A30 A(1,5,9) 131.0957 calculate D2E/DX2 analytically ! ! A31 A(1,5,21) 95.6466 calculate D2E/DX2 analytically ! ! A32 A(7,5,9) 122.2258 calculate D2E/DX2 analytically ! ! A33 A(7,5,10) 113.0788 calculate D2E/DX2 analytically ! ! A34 A(7,5,18) 87.9975 calculate D2E/DX2 analytically ! ! A35 A(9,5,10) 102.6362 calculate D2E/DX2 analytically ! ! A36 A(9,5,18) 104.057 calculate D2E/DX2 analytically ! ! A37 A(10,5,21) 47.7127 calculate D2E/DX2 analytically ! ! A38 A(3,6,7) 106.6634 calculate D2E/DX2 analytically ! ! A39 A(3,6,8) 131.1098 calculate D2E/DX2 analytically ! ! A40 A(3,6,23) 95.6389 calculate D2E/DX2 analytically ! ! A41 A(7,6,8) 122.2168 calculate D2E/DX2 analytically ! ! A42 A(7,6,16) 113.0612 calculate D2E/DX2 analytically ! ! A43 A(7,6,19) 87.976 calculate D2E/DX2 analytically ! ! A44 A(8,6,16) 102.6566 calculate D2E/DX2 analytically ! ! A45 A(8,6,19) 104.0827 calculate D2E/DX2 analytically ! ! A46 A(16,6,23) 47.7038 calculate D2E/DX2 analytically ! ! A47 A(5,7,6) 110.1998 calculate D2E/DX2 analytically ! ! A48 A(5,7,23) 107.6845 calculate D2E/DX2 analytically ! ! A49 A(6,7,21) 107.7007 calculate D2E/DX2 analytically ! ! A50 A(21,7,23) 52.576 calculate D2E/DX2 analytically ! ! A51 A(2,10,5) 48.4029 calculate D2E/DX2 analytically ! ! A52 A(2,10,11) 81.9326 calculate D2E/DX2 analytically ! ! A53 A(2,10,18) 123.0948 calculate D2E/DX2 analytically ! ! A54 A(5,10,11) 86.8097 calculate D2E/DX2 analytically ! ! A55 A(5,10,12) 124.8108 calculate D2E/DX2 analytically ! ! A56 A(11,10,12) 120.0595 calculate D2E/DX2 analytically ! ! A57 A(11,10,18) 115.9958 calculate D2E/DX2 analytically ! ! A58 A(12,10,18) 119.5972 calculate D2E/DX2 analytically ! ! A59 A(1,12,13) 112.6539 calculate D2E/DX2 analytically ! ! A60 A(1,12,14) 89.7522 calculate D2E/DX2 analytically ! ! A61 A(2,12,13) 90.4463 calculate D2E/DX2 analytically ! ! A62 A(2,12,14) 102.9847 calculate D2E/DX2 analytically ! ! A63 A(10,12,13) 120.086 calculate D2E/DX2 analytically ! ! A64 A(10,12,14) 118.9946 calculate D2E/DX2 analytically ! ! A65 A(13,12,14) 119.372 calculate D2E/DX2 analytically ! ! A66 A(3,14,12) 89.7329 calculate D2E/DX2 analytically ! ! A67 A(3,14,15) 112.6583 calculate D2E/DX2 analytically ! ! A68 A(4,14,12) 102.9582 calculate D2E/DX2 analytically ! ! A69 A(4,14,15) 90.4497 calculate D2E/DX2 analytically ! ! A70 A(12,14,15) 119.37 calculate D2E/DX2 analytically ! ! A71 A(12,14,16) 118.9891 calculate D2E/DX2 analytically ! ! A72 A(15,14,16) 120.0898 calculate D2E/DX2 analytically ! ! A73 A(4,16,6) 48.4075 calculate D2E/DX2 analytically ! ! A74 A(4,16,17) 81.9913 calculate D2E/DX2 analytically ! ! A75 A(4,16,19) 123.1004 calculate D2E/DX2 analytically ! ! A76 A(6,16,14) 124.8123 calculate D2E/DX2 analytically ! ! A77 A(6,16,17) 86.8393 calculate D2E/DX2 analytically ! ! A78 A(14,16,17) 120.061 calculate D2E/DX2 analytically ! ! A79 A(14,16,19) 119.5951 calculate D2E/DX2 analytically ! ! A80 A(17,16,19) 115.9766 calculate D2E/DX2 analytically ! ! A81 A(1,18,19) 88.1702 calculate D2E/DX2 analytically ! ! A82 A(1,18,20) 155.7757 calculate D2E/DX2 analytically ! ! A83 A(1,18,21) 82.4654 calculate D2E/DX2 analytically ! ! A84 A(5,18,19) 97.1911 calculate D2E/DX2 analytically ! ! A85 A(5,18,20) 152.3939 calculate D2E/DX2 analytically ! ! A86 A(10,18,19) 112.5892 calculate D2E/DX2 analytically ! ! A87 A(10,18,20) 105.9773 calculate D2E/DX2 analytically ! ! A88 A(10,18,21) 111.4382 calculate D2E/DX2 analytically ! ! A89 A(19,18,20) 108.5113 calculate D2E/DX2 analytically ! ! A90 A(19,18,21) 111.6727 calculate D2E/DX2 analytically ! ! A91 A(20,18,21) 106.2393 calculate D2E/DX2 analytically ! ! A92 A(3,19,18) 88.1677 calculate D2E/DX2 analytically ! ! A93 A(3,19,22) 155.7745 calculate D2E/DX2 analytically ! ! A94 A(3,19,23) 82.4433 calculate D2E/DX2 analytically ! ! A95 A(6,19,18) 97.1952 calculate D2E/DX2 analytically ! ! A96 A(6,19,22) 152.3829 calculate D2E/DX2 analytically ! ! A97 A(16,19,18) 112.5896 calculate D2E/DX2 analytically ! ! A98 A(16,19,22) 105.9752 calculate D2E/DX2 analytically ! ! A99 A(16,19,23) 111.4166 calculate D2E/DX2 analytically ! ! A100 A(18,19,22) 108.5196 calculate D2E/DX2 analytically ! ! A101 A(18,19,23) 111.6776 calculate D2E/DX2 analytically ! ! A102 A(22,19,23) 106.2506 calculate D2E/DX2 analytically ! ! A103 A(7,21,9) 50.1637 calculate D2E/DX2 analytically ! ! A104 A(7,21,18) 109.59 calculate D2E/DX2 analytically ! ! A105 A(9,21,18) 123.7381 calculate D2E/DX2 analytically ! ! A106 A(7,23,8) 50.1623 calculate D2E/DX2 analytically ! ! A107 A(7,23,19) 109.6132 calculate D2E/DX2 analytically ! ! A108 A(8,23,19) 123.7613 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0582 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 152.9422 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -79.0798 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,16) -104.1696 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,17) -103.6618 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,19) -131.5842 calculate D2E/DX2 analytically ! ! D7 D(5,1,3,4) -153.0008 calculate D2E/DX2 analytically ! ! D8 D(5,1,3,6) -0.0003 calculate D2E/DX2 analytically ! ! D9 D(5,1,3,14) 127.9776 calculate D2E/DX2 analytically ! ! D10 D(5,1,3,16) 102.8879 calculate D2E/DX2 analytically ! ! D11 D(5,1,3,17) 103.3956 calculate D2E/DX2 analytically ! ! D12 D(5,1,3,19) 75.4733 calculate D2E/DX2 analytically ! ! D13 D(10,1,3,4) 104.1 calculate D2E/DX2 analytically ! ! D14 D(10,1,3,6) -102.8995 calculate D2E/DX2 analytically ! ! D15 D(10,1,3,14) 25.0784 calculate D2E/DX2 analytically ! ! D16 D(10,1,3,16) -0.0113 calculate D2E/DX2 analytically ! ! D17 D(10,1,3,17) 0.4964 calculate D2E/DX2 analytically ! ! D18 D(10,1,3,19) -27.4259 calculate D2E/DX2 analytically ! ! D19 D(11,1,3,4) 103.5756 calculate D2E/DX2 analytically ! ! D20 D(11,1,3,6) -103.4239 calculate D2E/DX2 analytically ! ! D21 D(11,1,3,14) 24.554 calculate D2E/DX2 analytically ! ! D22 D(11,1,3,16) -0.5357 calculate D2E/DX2 analytically ! ! D23 D(11,1,3,17) -0.028 calculate D2E/DX2 analytically ! ! D24 D(11,1,3,19) -27.9503 calculate D2E/DX2 analytically ! ! D25 D(12,1,3,4) 79.0134 calculate D2E/DX2 analytically ! ! D26 D(12,1,3,6) -127.9861 calculate D2E/DX2 analytically ! ! D27 D(12,1,3,14) -0.0082 calculate D2E/DX2 analytically ! ! D28 D(12,1,3,16) -25.0979 calculate D2E/DX2 analytically ! ! D29 D(12,1,3,17) -24.5902 calculate D2E/DX2 analytically ! ! D30 D(12,1,3,19) -52.5125 calculate D2E/DX2 analytically ! ! D31 D(18,1,3,4) 131.5234 calculate D2E/DX2 analytically ! ! D32 D(18,1,3,6) -75.4762 calculate D2E/DX2 analytically ! ! D33 D(18,1,3,14) 52.5018 calculate D2E/DX2 analytically ! ! D34 D(18,1,3,16) 27.412 calculate D2E/DX2 analytically ! ! D35 D(18,1,3,17) 27.9198 calculate D2E/DX2 analytically ! ! D36 D(18,1,3,19) -0.0026 calculate D2E/DX2 analytically ! ! D37 D(2,1,5,7) -159.1712 calculate D2E/DX2 analytically ! ! D38 D(2,1,5,9) 21.9932 calculate D2E/DX2 analytically ! ! D39 D(2,1,5,21) 115.8573 calculate D2E/DX2 analytically ! ! D40 D(3,1,5,7) -4.0351 calculate D2E/DX2 analytically ! ! D41 D(3,1,5,9) 177.1293 calculate D2E/DX2 analytically ! ! D42 D(3,1,5,21) -89.0066 calculate D2E/DX2 analytically ! ! D43 D(11,1,5,7) 128.8648 calculate D2E/DX2 analytically ! ! D44 D(11,1,5,9) -49.9708 calculate D2E/DX2 analytically ! ! D45 D(11,1,5,21) 43.8933 calculate D2E/DX2 analytically ! ! D46 D(12,1,5,7) 99.8318 calculate D2E/DX2 analytically ! ! D47 D(12,1,5,9) -79.0038 calculate D2E/DX2 analytically ! ! D48 D(12,1,5,21) 14.8603 calculate D2E/DX2 analytically ! ! D49 D(3,1,12,13) -121.9679 calculate D2E/DX2 analytically ! ! D50 D(3,1,12,14) 0.016 calculate D2E/DX2 analytically ! ! D51 D(5,1,12,13) 125.4469 calculate D2E/DX2 analytically ! ! D52 D(5,1,12,14) -112.5691 calculate D2E/DX2 analytically ! ! D53 D(11,1,12,13) 83.5489 calculate D2E/DX2 analytically ! ! D54 D(11,1,12,14) -154.4671 calculate D2E/DX2 analytically ! ! D55 D(18,1,12,13) 145.9096 calculate D2E/DX2 analytically ! ! D56 D(18,1,12,14) -92.1064 calculate D2E/DX2 analytically ! ! D57 D(2,1,18,19) 135.596 calculate D2E/DX2 analytically ! ! D58 D(2,1,18,20) 0.9137 calculate D2E/DX2 analytically ! ! D59 D(2,1,18,21) -112.26 calculate D2E/DX2 analytically ! ! D60 D(3,1,18,19) 0.0048 calculate D2E/DX2 analytically ! ! D61 D(3,1,18,20) -134.6774 calculate D2E/DX2 analytically ! ! D62 D(3,1,18,21) 112.1488 calculate D2E/DX2 analytically ! ! D63 D(11,1,18,19) 151.0225 calculate D2E/DX2 analytically ! ! D64 D(11,1,18,20) 16.3403 calculate D2E/DX2 analytically ! ! D65 D(11,1,18,21) -96.8335 calculate D2E/DX2 analytically ! ! D66 D(12,1,18,19) 88.9189 calculate D2E/DX2 analytically ! ! D67 D(12,1,18,20) -45.7633 calculate D2E/DX2 analytically ! ! D68 D(12,1,18,21) -158.9371 calculate D2E/DX2 analytically ! ! D69 D(1,2,10,12) -108.9731 calculate D2E/DX2 analytically ! ! D70 D(1,3,6,7) 4.0352 calculate D2E/DX2 analytically ! ! D71 D(1,3,6,8) -177.1213 calculate D2E/DX2 analytically ! ! D72 D(1,3,6,23) 88.9806 calculate D2E/DX2 analytically ! ! D73 D(4,3,6,7) 159.2177 calculate D2E/DX2 analytically ! ! D74 D(4,3,6,8) -21.9388 calculate D2E/DX2 analytically ! ! D75 D(4,3,6,23) -115.8369 calculate D2E/DX2 analytically ! ! D76 D(14,3,6,7) -99.824 calculate D2E/DX2 analytically ! ! D77 D(14,3,6,8) 79.0195 calculate D2E/DX2 analytically ! ! D78 D(14,3,6,23) -14.8786 calculate D2E/DX2 analytically ! ! D79 D(17,3,6,7) -128.831 calculate D2E/DX2 analytically ! ! D80 D(17,3,6,8) 50.0125 calculate D2E/DX2 analytically ! ! D81 D(17,3,6,23) -43.8856 calculate D2E/DX2 analytically ! ! D82 D(1,3,14,12) 0.016 calculate D2E/DX2 analytically ! ! D83 D(1,3,14,15) 121.9895 calculate D2E/DX2 analytically ! ! D84 D(6,3,14,12) 112.5969 calculate D2E/DX2 analytically ! ! D85 D(6,3,14,15) -125.4297 calculate D2E/DX2 analytically ! ! D86 D(17,3,14,12) 154.4619 calculate D2E/DX2 analytically ! ! D87 D(17,3,14,15) -83.5647 calculate D2E/DX2 analytically ! ! D88 D(19,3,14,12) 92.1138 calculate D2E/DX2 analytically ! ! D89 D(19,3,14,15) -145.9128 calculate D2E/DX2 analytically ! ! D90 D(1,3,19,18) 0.0048 calculate D2E/DX2 analytically ! ! D91 D(1,3,19,22) 134.7039 calculate D2E/DX2 analytically ! ! D92 D(1,3,19,23) -112.1466 calculate D2E/DX2 analytically ! ! D93 D(4,3,19,18) -135.5513 calculate D2E/DX2 analytically ! ! D94 D(4,3,19,22) -0.8523 calculate D2E/DX2 analytically ! ! D95 D(4,3,19,23) 112.2973 calculate D2E/DX2 analytically ! ! D96 D(14,3,19,18) -88.9212 calculate D2E/DX2 analytically ! ! D97 D(14,3,19,22) 45.7779 calculate D2E/DX2 analytically ! ! D98 D(14,3,19,23) 158.9274 calculate D2E/DX2 analytically ! ! D99 D(17,3,19,18) -151.0184 calculate D2E/DX2 analytically ! ! D100 D(17,3,19,22) -16.3193 calculate D2E/DX2 analytically ! ! D101 D(17,3,19,23) 96.8303 calculate D2E/DX2 analytically ! ! D102 D(3,4,14,16) -61.2125 calculate D2E/DX2 analytically ! ! D103 D(1,5,7,6) 6.717 calculate D2E/DX2 analytically ! ! D104 D(1,5,7,23) -62.4813 calculate D2E/DX2 analytically ! ! D105 D(9,5,7,6) -174.3203 calculate D2E/DX2 analytically ! ! D106 D(9,5,7,23) 116.4813 calculate D2E/DX2 analytically ! ! D107 D(10,5,7,6) 62.334 calculate D2E/DX2 analytically ! ! D108 D(10,5,7,23) -6.8644 calculate D2E/DX2 analytically ! ! D109 D(18,5,7,6) 80.2978 calculate D2E/DX2 analytically ! ! D110 D(18,5,7,23) 11.0994 calculate D2E/DX2 analytically ! ! D111 D(7,5,10,2) -123.1774 calculate D2E/DX2 analytically ! ! D112 D(7,5,10,11) 154.7818 calculate D2E/DX2 analytically ! ! D113 D(7,5,10,12) -80.3095 calculate D2E/DX2 analytically ! ! D114 D(9,5,10,2) 103.227 calculate D2E/DX2 analytically ! ! D115 D(9,5,10,11) 21.1862 calculate D2E/DX2 analytically ! ! D116 D(9,5,10,12) 146.0949 calculate D2E/DX2 analytically ! ! D117 D(21,5,10,2) -179.6871 calculate D2E/DX2 analytically ! ! D118 D(21,5,10,11) 98.2722 calculate D2E/DX2 analytically ! ! D119 D(21,5,10,12) -136.8192 calculate D2E/DX2 analytically ! ! D120 D(7,5,18,19) -34.6326 calculate D2E/DX2 analytically ! ! D121 D(7,5,18,20) 124.0944 calculate D2E/DX2 analytically ! ! D122 D(9,5,18,19) -157.4047 calculate D2E/DX2 analytically ! ! D123 D(9,5,18,20) 1.3223 calculate D2E/DX2 analytically ! ! D124 D(3,6,7,5) -6.717 calculate D2E/DX2 analytically ! ! D125 D(3,6,7,21) 62.4693 calculate D2E/DX2 analytically ! ! D126 D(8,6,7,5) 174.3129 calculate D2E/DX2 analytically ! ! D127 D(8,6,7,21) -116.5008 calculate D2E/DX2 analytically ! ! D128 D(16,6,7,5) -62.3373 calculate D2E/DX2 analytically ! ! D129 D(16,6,7,21) 6.849 calculate D2E/DX2 analytically ! ! D130 D(19,6,7,5) -80.2897 calculate D2E/DX2 analytically ! ! D131 D(19,6,7,21) -11.1034 calculate D2E/DX2 analytically ! ! D132 D(7,6,16,4) 123.1786 calculate D2E/DX2 analytically ! ! D133 D(7,6,16,14) 80.3368 calculate D2E/DX2 analytically ! ! D134 D(7,6,16,17) -154.728 calculate D2E/DX2 analytically ! ! D135 D(8,6,16,4) -103.2337 calculate D2E/DX2 analytically ! ! D136 D(8,6,16,14) -146.0755 calculate D2E/DX2 analytically ! ! D137 D(8,6,16,17) -21.1403 calculate D2E/DX2 analytically ! ! D138 D(23,6,16,4) 179.6633 calculate D2E/DX2 analytically ! ! D139 D(23,6,16,14) 136.8215 calculate D2E/DX2 analytically ! ! D140 D(23,6,16,17) -98.2434 calculate D2E/DX2 analytically ! ! D141 D(7,6,19,18) 34.6492 calculate D2E/DX2 analytically ! ! D142 D(7,6,19,22) -124.0905 calculate D2E/DX2 analytically ! ! D143 D(8,6,19,18) 157.4092 calculate D2E/DX2 analytically ! ! D144 D(8,6,19,22) -1.3305 calculate D2E/DX2 analytically ! ! D145 D(6,7,21,9) -133.6484 calculate D2E/DX2 analytically ! ! D146 D(6,7,21,18) -15.5601 calculate D2E/DX2 analytically ! ! D147 D(23,7,21,9) -170.2711 calculate D2E/DX2 analytically ! ! D148 D(23,7,21,18) -52.1828 calculate D2E/DX2 analytically ! ! D149 D(5,7,23,8) 133.6559 calculate D2E/DX2 analytically ! ! D150 D(5,7,23,19) 15.5548 calculate D2E/DX2 analytically ! ! D151 D(21,7,23,8) 170.2758 calculate D2E/DX2 analytically ! ! D152 D(21,7,23,19) 52.1748 calculate D2E/DX2 analytically ! ! D153 D(5,10,12,13) -105.2275 calculate D2E/DX2 analytically ! ! D154 D(5,10,12,14) 60.5016 calculate D2E/DX2 analytically ! ! D155 D(11,10,12,13) 3.6822 calculate D2E/DX2 analytically ! ! D156 D(11,10,12,14) 169.4114 calculate D2E/DX2 analytically ! ! D157 D(18,10,12,13) 159.3456 calculate D2E/DX2 analytically ! ! D158 D(18,10,12,14) -34.9253 calculate D2E/DX2 analytically ! ! D159 D(2,10,18,19) -72.9717 calculate D2E/DX2 analytically ! ! D160 D(2,10,18,20) 168.5512 calculate D2E/DX2 analytically ! ! D161 D(2,10,18,21) 53.4046 calculate D2E/DX2 analytically ! ! D162 D(11,10,18,19) -170.5255 calculate D2E/DX2 analytically ! ! D163 D(11,10,18,20) 70.9974 calculate D2E/DX2 analytically ! ! D164 D(11,10,18,21) -44.1492 calculate D2E/DX2 analytically ! ! D165 D(12,10,18,19) 32.854 calculate D2E/DX2 analytically ! ! D166 D(12,10,18,20) -85.6231 calculate D2E/DX2 analytically ! ! D167 D(12,10,18,21) 159.2303 calculate D2E/DX2 analytically ! ! D168 D(1,12,14,3) -0.0081 calculate D2E/DX2 analytically ! ! D169 D(1,12,14,4) -18.101 calculate D2E/DX2 analytically ! ! D170 D(1,12,14,15) -116.0758 calculate D2E/DX2 analytically ! ! D171 D(1,12,14,16) 49.7411 calculate D2E/DX2 analytically ! ! D172 D(2,12,14,3) 18.0797 calculate D2E/DX2 analytically ! ! D173 D(2,12,14,4) -0.0132 calculate D2E/DX2 analytically ! ! D174 D(2,12,14,15) -97.988 calculate D2E/DX2 analytically ! ! D175 D(2,12,14,16) 67.8288 calculate D2E/DX2 analytically ! ! D176 D(10,12,14,3) -49.7655 calculate D2E/DX2 analytically ! ! D177 D(10,12,14,4) -67.8584 calculate D2E/DX2 analytically ! ! D178 D(10,12,14,15) -165.8332 calculate D2E/DX2 analytically ! ! D179 D(10,12,14,16) -0.0164 calculate D2E/DX2 analytically ! ! D180 D(13,12,14,3) 116.067 calculate D2E/DX2 analytically ! ! D181 D(13,12,14,4) 97.9741 calculate D2E/DX2 analytically ! ! D182 D(13,12,14,15) -0.0007 calculate D2E/DX2 analytically ! ! D183 D(13,12,14,16) 165.8161 calculate D2E/DX2 analytically ! ! D184 D(12,14,16,6) -60.49 calculate D2E/DX2 analytically ! ! D185 D(12,14,16,17) -169.4464 calculate D2E/DX2 analytically ! ! D186 D(12,14,16,19) 34.9478 calculate D2E/DX2 analytically ! ! D187 D(15,14,16,6) 105.2225 calculate D2E/DX2 analytically ! ! D188 D(15,14,16,17) -3.7339 calculate D2E/DX2 analytically ! ! D189 D(15,14,16,19) -159.3397 calculate D2E/DX2 analytically ! ! D190 D(4,16,19,18) 72.9513 calculate D2E/DX2 analytically ! ! D191 D(4,16,19,22) -168.5625 calculate D2E/DX2 analytically ! ! D192 D(4,16,19,23) -53.4146 calculate D2E/DX2 analytically ! ! D193 D(14,16,19,18) -32.8578 calculate D2E/DX2 analytically ! ! D194 D(14,16,19,22) 85.6284 calculate D2E/DX2 analytically ! ! D195 D(14,16,19,23) -159.2237 calculate D2E/DX2 analytically ! ! D196 D(17,16,19,18) 170.5723 calculate D2E/DX2 analytically ! ! D197 D(17,16,19,22) -70.9415 calculate D2E/DX2 analytically ! ! D198 D(17,16,19,23) 44.2064 calculate D2E/DX2 analytically ! ! D199 D(1,18,19,3) -0.0023 calculate D2E/DX2 analytically ! ! D200 D(1,18,19,6) 28.1228 calculate D2E/DX2 analytically ! ! D201 D(1,18,19,16) -45.1043 calculate D2E/DX2 analytically ! ! D202 D(1,18,19,22) -162.088 calculate D2E/DX2 analytically ! ! D203 D(1,18,19,23) 81.1212 calculate D2E/DX2 analytically ! ! D204 D(5,18,19,3) -28.1326 calculate D2E/DX2 analytically ! ! D205 D(5,18,19,6) -0.0075 calculate D2E/DX2 analytically ! ! D206 D(5,18,19,16) -73.2346 calculate D2E/DX2 analytically ! ! D207 D(5,18,19,22) 169.7817 calculate D2E/DX2 analytically ! ! D208 D(5,18,19,23) 52.9909 calculate D2E/DX2 analytically ! ! D209 D(10,18,19,3) 45.0991 calculate D2E/DX2 analytically ! ! D210 D(10,18,19,6) 73.2242 calculate D2E/DX2 analytically ! ! D211 D(10,18,19,16) -0.0029 calculate D2E/DX2 analytically ! ! D212 D(10,18,19,22) -116.9866 calculate D2E/DX2 analytically ! ! D213 D(10,18,19,23) 126.2226 calculate D2E/DX2 analytically ! ! D214 D(20,18,19,3) 162.0797 calculate D2E/DX2 analytically ! ! D215 D(20,18,19,6) -169.7952 calculate D2E/DX2 analytically ! ! D216 D(20,18,19,16) 116.9777 calculate D2E/DX2 analytically ! ! D217 D(20,18,19,22) -0.006 calculate D2E/DX2 analytically ! ! D218 D(20,18,19,23) -116.7968 calculate D2E/DX2 analytically ! ! D219 D(21,18,19,3) -81.1512 calculate D2E/DX2 analytically ! ! D220 D(21,18,19,6) -53.0261 calculate D2E/DX2 analytically ! ! D221 D(21,18,19,16) -126.2532 calculate D2E/DX2 analytically ! ! D222 D(21,18,19,22) 116.7631 calculate D2E/DX2 analytically ! ! D223 D(21,18,19,23) -0.0277 calculate D2E/DX2 analytically ! ! D224 D(1,18,21,7) -35.3343 calculate D2E/DX2 analytically ! ! D225 D(1,18,21,9) 19.2171 calculate D2E/DX2 analytically ! ! D226 D(10,18,21,7) -77.2158 calculate D2E/DX2 analytically ! ! D227 D(10,18,21,9) -22.6644 calculate D2E/DX2 analytically ! ! D228 D(19,18,21,7) 49.6619 calculate D2E/DX2 analytically ! ! D229 D(19,18,21,9) 104.2133 calculate D2E/DX2 analytically ! ! D230 D(20,18,21,7) 167.7995 calculate D2E/DX2 analytically ! ! D231 D(20,18,21,9) -137.6491 calculate D2E/DX2 analytically ! ! D232 D(3,19,23,7) 35.3424 calculate D2E/DX2 analytically ! ! D233 D(3,19,23,8) -19.2196 calculate D2E/DX2 analytically ! ! D234 D(16,19,23,7) 77.2239 calculate D2E/DX2 analytically ! ! D235 D(16,19,23,8) 22.6619 calculate D2E/DX2 analytically ! ! D236 D(18,19,23,7) -49.6411 calculate D2E/DX2 analytically ! ! D237 D(18,19,23,8) -104.2031 calculate D2E/DX2 analytically ! ! D238 D(22,19,23,7) -167.7983 calculate D2E/DX2 analytically ! ! D239 D(22,19,23,8) 137.6397 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385795 0.686500 -1.142494 2 1 0 0.076472 1.320445 -1.938169 3 6 0 0.386028 -0.686627 -1.142527 4 1 0 0.076120 -1.320615 -1.937896 5 6 0 1.437531 1.144618 -0.205161 6 6 0 1.437941 -1.144449 -0.205207 7 8 0 1.967089 0.000243 0.392555 8 8 0 1.817308 -2.238945 0.072296 9 8 0 1.816256 2.239365 0.072312 10 6 0 -1.372571 1.362698 0.106816 11 1 0 -1.242728 2.422613 -0.007826 12 6 0 -2.297873 0.698378 -0.654383 13 1 0 -2.852632 1.224503 -1.407428 14 6 0 -2.297841 -0.699266 -0.653982 15 1 0 -2.852596 -1.225816 -1.406733 16 6 0 -1.372246 -1.362991 0.107371 17 1 0 -1.242683 -2.423062 -0.006218 18 6 0 -0.941016 0.779622 1.441208 19 6 0 -0.940787 -0.779222 1.441526 20 1 0 -1.669709 1.124077 2.167254 21 1 0 0.010786 1.178312 1.756485 22 1 0 -1.669254 -1.123738 2.167739 23 1 0 0.011228 -1.177580 1.756487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063328 0.000000 3 C 1.373127 2.181103 0.000000 4 H 2.181072 2.641060 1.063295 0.000000 5 C 1.481423 2.210591 2.310362 3.306537 0.000000 6 C 2.310388 3.306427 1.481449 2.210837 2.289067 7 O 2.308206 3.278664 2.308251 3.278938 1.395453 8 O 3.476086 4.443167 2.435990 2.813528 3.416096 9 O 2.435849 2.813058 3.476034 4.443250 1.191174 10 C 2.260502 2.506686 2.975443 3.671474 2.835765 11 H 2.636977 2.584819 3.688871 4.413195 2.975903 12 C 2.727722 2.769944 3.059387 3.370398 3.788690 13 H 3.293485 2.978345 3.769816 3.916198 4.456156 14 C 3.059558 3.371310 2.728001 2.769513 4.189791 15 H 3.770139 3.917309 3.293815 2.978002 5.046575 16 C 2.975447 3.672036 2.260805 2.506527 3.778972 17 H 3.689504 4.414346 2.638011 2.585732 4.466706 18 C 2.905962 3.570429 3.253708 4.106569 2.915688 19 C 3.253509 4.106794 2.906259 3.570392 3.474066 20 H 3.920587 4.465670 4.296435 5.086914 3.909439 21 H 2.964218 3.697970 3.467431 4.460645 2.425859 22 H 4.296258 5.087246 3.920856 4.465572 4.519757 23 H 3.466870 4.460366 2.964084 3.697720 3.357828 6 7 8 9 10 6 C 0.000000 7 O 1.395578 0.000000 8 O 1.191154 2.266928 0.000000 9 O 3.416187 2.266930 4.478310 0.000000 10 C 3.779170 3.618185 4.811273 3.307318 0.000000 11 H 4.466417 4.041176 5.576770 3.065515 1.073975 12 C 4.189759 4.446726 5.107900 4.452952 1.370011 13 H 5.046413 5.288522 5.999450 5.001809 2.121936 14 C 3.788886 4.446817 4.453374 5.107724 2.384666 15 H 4.456343 5.288669 5.002196 5.999436 3.343906 16 C 2.835951 3.618134 3.307836 4.810898 2.725689 17 H 2.976608 4.041542 3.066530 5.576872 3.789674 18 C 3.474503 3.188131 4.312078 3.406945 1.518822 19 C 2.916071 3.188048 3.407737 4.311369 2.560412 20 H 4.520207 4.199864 5.278073 4.217179 2.095384 21 H 3.358605 2.659939 4.216356 2.687377 2.160806 22 H 3.909727 4.199715 4.217900 5.277315 3.243114 23 H 2.425871 2.659506 2.687921 4.215458 3.330064 11 12 13 14 15 11 H 0.000000 12 C 2.122346 0.000000 13 H 2.446660 1.073146 0.000000 14 C 3.358111 1.397644 2.139243 0.000000 15 H 4.226068 2.139222 2.450319 1.073146 0.000000 16 C 3.789570 2.384596 3.343843 1.370006 2.121972 17 H 4.845675 3.358114 4.226116 2.122364 2.446765 18 C 2.211368 2.497832 3.459324 2.901363 3.973246 19 C 3.527540 2.901348 3.973236 2.497828 3.459341 20 H 2.568946 2.921891 3.766662 3.417382 4.437860 21 H 2.496473 3.372318 4.267510 3.829544 4.897421 22 H 4.182298 3.417549 4.438067 2.921884 3.766639 23 H 4.200785 3.829290 4.897148 3.372083 4.267291 16 17 18 19 20 16 C 0.000000 17 H 1.073983 0.000000 18 C 2.560444 3.527496 0.000000 19 C 1.518852 2.211179 1.558844 0.000000 20 H 3.243009 4.181929 1.084797 2.163459 0.000000 21 H 3.330252 4.200976 1.079018 2.199234 1.730819 22 H 2.095369 2.568325 2.163552 1.084777 2.247815 23 H 2.160546 2.496126 2.199275 1.078991 2.879567 21 22 23 21 H 0.000000 22 H 2.879427 0.000000 23 H 2.355892 1.730909 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 0.385795 0.686500 -1.142494 2 1 0 0.076472 1.320445 -1.938169 3 6 0 0.386028 -0.686627 -1.142527 4 1 0 0.076120 -1.320615 -1.937896 5 6 0 1.437531 1.144618 -0.205161 6 6 0 1.437941 -1.144449 -0.205207 7 8 0 1.967089 0.000242 0.392555 8 8 0 1.817307 -2.238946 0.072296 9 8 0 1.816257 2.239364 0.072312 10 6 0 -1.372571 1.362698 0.106816 11 1 0 -1.242727 2.422613 -0.007826 12 6 0 -2.297873 0.698379 -0.654383 13 1 0 -2.852632 1.224504 -1.407428 14 6 0 -2.297841 -0.699265 -0.653982 15 1 0 -2.852596 -1.225815 -1.406733 16 6 0 -1.372246 -1.362991 0.107371 17 1 0 -1.242684 -2.423062 -0.006218 18 6 0 -0.941016 0.779622 1.441208 19 6 0 -0.940787 -0.779222 1.441526 20 1 0 -1.669709 1.124077 2.167254 21 1 0 0.010786 1.178312 1.756485 22 1 0 -1.669254 -1.123738 2.167739 23 1 0 0.011228 -1.177580 1.756487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2022684 0.9010225 0.6866463 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 824.3072597262 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 50 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RHF) = -605.603591110 A.U. after 16 cycles Convg = 0.8450D-08 -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. 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= 4.75D+01 4.34D+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= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.96D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.80D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.83D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.51D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.62D-09 1.69D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.64D-10 2.77D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.28D-11 6.51D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.78D-13 2.62D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.34D-14 5.33D-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. 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 7.22D-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= 2.30D-02 4.73D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 2.54D-04 3.04D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 3.46D-06 2.90D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.93D-08 1.80D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.94D-10 2.03D-06. 63 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.30D-12 1.42D-07. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 6.71D-15 7.90D-09. Inverted reduced A of dimension 471 with in-core refinement. Isotropic polarizability for W= 0.000000 96.30 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 -- -20.52371 -20.47533 -20.47483 -11.35483 -11.35391 Alpha occ. eigenvalues -- -11.22300 -11.22230 -11.22169 -11.22132 -11.19549 Alpha occ. eigenvalues -- -11.19511 -11.19402 -11.19366 -1.50656 -1.44278 Alpha occ. eigenvalues -- -1.39050 -1.17840 -1.11761 -1.04656 -1.04305 Alpha occ. eigenvalues -- -0.94136 -0.87696 -0.84842 -0.83772 -0.79469 Alpha occ. eigenvalues -- -0.73201 -0.70684 -0.69604 -0.69208 -0.65794 Alpha occ. eigenvalues -- -0.63647 -0.63094 -0.61805 -0.61488 -0.60937 Alpha occ. eigenvalues -- -0.57839 -0.57400 -0.57259 -0.51820 -0.51783 Alpha occ. eigenvalues -- -0.49788 -0.48471 -0.47217 -0.46048 -0.44077 Alpha occ. eigenvalues -- -0.35524 -0.32325 Alpha virt. eigenvalues -- 0.05807 0.09592 0.21746 0.22486 0.23860 Alpha virt. eigenvalues -- 0.27485 0.28345 0.28735 0.30203 0.30689 Alpha virt. eigenvalues -- 0.33304 0.33927 0.35535 0.36078 0.38313 Alpha virt. eigenvalues -- 0.38937 0.40579 0.41115 0.42105 0.44814 Alpha virt. eigenvalues -- 0.47682 0.49057 0.56537 0.57762 0.64787 Alpha virt. eigenvalues -- 0.67556 0.68332 0.72615 0.83612 0.88141 Alpha virt. eigenvalues -- 0.89026 0.90478 0.93510 0.94381 0.98047 Alpha virt. eigenvalues -- 0.98421 1.00148 1.01707 1.03184 1.03627 Alpha virt. eigenvalues -- 1.07179 1.07857 1.07985 1.10523 1.11758 Alpha virt. eigenvalues -- 1.13170 1.16330 1.18565 1.21670 1.23287 Alpha virt. eigenvalues -- 1.26236 1.26632 1.29440 1.29754 1.30153 Alpha virt. eigenvalues -- 1.32035 1.33757 1.34172 1.35387 1.38444 Alpha virt. eigenvalues -- 1.40045 1.42167 1.43183 1.50874 1.54291 Alpha virt. eigenvalues -- 1.60819 1.64334 1.70215 1.76961 1.77260 Alpha virt. eigenvalues -- 1.82427 1.88869 1.90565 1.93173 1.93625 Alpha virt. eigenvalues -- 1.96265 1.96589 2.00681 2.02865 2.09149 Alpha virt. eigenvalues -- 2.14266 2.16495 2.32297 2.43108 2.51577 Alpha virt. eigenvalues -- 2.64021 3.29762 3.57301 3.74201 3.96338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.966731 0.395160 0.187456 -0.024574 0.145236 -0.075634 2 H 0.395160 0.378495 -0.024579 -0.000122 -0.025864 0.002257 3 C 0.187456 -0.024579 5.966636 0.395164 -0.075637 0.145241 4 H -0.024574 -0.000122 0.395164 0.378425 0.002257 -0.025835 5 C 0.145236 -0.025864 -0.075637 0.002257 4.406669 -0.082148 6 C -0.075634 0.002257 0.145241 -0.025835 -0.082148 4.406637 7 O -0.104386 0.001396 -0.104342 0.001394 0.185079 0.185068 8 O 0.003662 -0.000003 -0.082087 -0.000912 -0.001273 0.565264 9 O -0.082104 -0.000909 0.003662 -0.000003 0.565215 -0.001271 10 C 0.046082 -0.009592 -0.019629 0.000603 -0.005702 0.001200 11 H -0.009929 0.000216 0.000446 -0.000007 0.000762 -0.000021 12 C -0.026781 -0.005089 -0.030595 -0.000014 0.000029 0.000285 13 H 0.000893 0.000138 -0.000005 0.000000 -0.000020 0.000002 14 C -0.030574 -0.000015 -0.026764 -0.005082 0.000285 0.000026 15 H -0.000005 0.000000 0.000892 0.000138 0.000002 -0.000020 16 C -0.019625 0.000603 0.046118 -0.009582 0.001199 -0.005697 17 H 0.000445 -0.000007 -0.009904 0.000215 -0.000021 0.000761 18 C -0.015601 0.000205 -0.002607 0.000012 -0.018109 0.002130 19 C -0.002612 0.000012 -0.015587 0.000205 0.002130 -0.018084 20 H 0.001203 0.000001 -0.000019 0.000001 0.000034 0.000004 21 H -0.004767 0.000034 0.000570 -0.000008 0.002835 -0.000184 22 H -0.000019 0.000001 0.001202 0.000001 0.000004 0.000034 23 H 0.000571 -0.000008 -0.004771 0.000034 -0.000184 0.002829 7 8 9 10 11 12 1 C -0.104386 0.003662 -0.082104 0.046082 -0.009929 -0.026781 2 H 0.001396 -0.000003 -0.000909 -0.009592 0.000216 -0.005089 3 C -0.104342 -0.082087 0.003662 -0.019629 0.000446 -0.030595 4 H 0.001394 -0.000912 -0.000003 0.000603 -0.000007 -0.000014 5 C 0.185079 -0.001273 0.565215 -0.005702 0.000762 0.000029 6 C 0.185068 0.565264 -0.001271 0.001200 -0.000021 0.000285 7 O 8.640076 -0.045013 -0.045009 -0.000442 0.000022 -0.000014 8 O -0.045013 8.142109 -0.000001 0.000001 0.000000 0.000002 9 O -0.045009 -0.000001 8.142201 -0.000237 0.001412 0.000031 10 C -0.000442 0.000001 -0.000237 5.466306 0.397109 0.441493 11 H 0.000022 0.000000 0.001412 0.397109 0.415040 -0.036362 12 C -0.000014 0.000002 0.000031 0.441493 -0.036362 5.267104 13 H 0.000000 0.000000 0.000000 -0.036912 -0.002020 0.404821 14 C -0.000014 0.000031 0.000002 -0.103362 0.003159 0.422020 15 H 0.000000 0.000000 0.000000 0.002528 -0.000032 -0.034956 16 C -0.000443 -0.000237 0.000001 -0.041925 0.000028 -0.103385 17 H 0.000022 0.001405 0.000000 0.000027 0.000001 0.003161 18 C 0.000848 0.000035 -0.002754 0.263965 -0.033005 -0.105636 19 C 0.000847 -0.002747 0.000035 -0.063636 0.002201 0.009940 20 H 0.000026 0.000000 -0.000020 -0.053603 -0.000869 -0.001976 21 H 0.000582 -0.000009 0.003015 -0.042759 -0.000599 0.003841 22 H 0.000026 -0.000020 0.000000 0.003720 -0.000021 0.000167 23 H 0.000589 0.003007 -0.000009 0.002902 -0.000038 -0.000265 13 14 15 16 17 18 1 C 0.000893 -0.030574 -0.000005 -0.019625 0.000445 -0.015601 2 H 0.000138 -0.000015 0.000000 0.000603 -0.000007 0.000205 3 C -0.000005 -0.026764 0.000892 0.046118 -0.009904 -0.002607 4 H 0.000000 -0.005082 0.000138 -0.009582 0.000215 0.000012 5 C -0.000020 0.000285 0.000002 0.001199 -0.000021 -0.018109 6 C 0.000002 0.000026 -0.000020 -0.005697 0.000761 0.002130 7 O 0.000000 -0.000014 0.000000 -0.000443 0.000022 0.000848 8 O 0.000000 0.000031 0.000000 -0.000237 0.001405 0.000035 9 O 0.000000 0.000002 0.000000 0.000001 0.000000 -0.002754 10 C -0.036912 -0.103362 0.002528 -0.041925 0.000027 0.263965 11 H -0.002020 0.003159 -0.000032 0.000028 0.000001 -0.033005 12 C 0.404821 0.422020 -0.034956 -0.103385 0.003161 -0.105636 13 H 0.422438 -0.034947 -0.001636 0.002528 -0.000032 0.001921 14 C -0.034947 5.267042 0.404826 0.441530 -0.036369 0.009941 15 H -0.001636 0.404826 0.422458 -0.036909 -0.002021 -0.000001 16 C 0.002528 0.441530 -0.036909 5.466177 0.397125 -0.063627 17 H -0.000032 -0.036369 -0.002021 0.397125 0.415116 0.002203 18 C 0.001921 0.009941 -0.000001 -0.063627 0.002203 5.495005 19 C 0.000000 -0.105652 0.001922 0.263980 -0.033041 0.219251 20 H -0.000026 0.000168 -0.000006 0.003720 -0.000021 0.396845 21 H -0.000026 -0.000265 0.000001 0.002902 -0.000038 0.380052 22 H -0.000006 -0.001975 -0.000026 -0.053599 -0.000869 -0.043408 23 H 0.000001 0.003845 -0.000026 -0.042802 -0.000601 -0.032860 19 20 21 22 23 1 C -0.002612 0.001203 -0.004767 -0.000019 0.000571 2 H 0.000012 0.000001 0.000034 0.000001 -0.000008 3 C -0.015587 -0.000019 0.000570 0.001202 -0.004771 4 H 0.000205 0.000001 -0.000008 0.000001 0.000034 5 C 0.002130 0.000034 0.002835 0.000004 -0.000184 6 C -0.018084 0.000004 -0.000184 0.000034 0.002829 7 O 0.000847 0.000026 0.000582 0.000026 0.000589 8 O -0.002747 0.000000 -0.000009 -0.000020 0.003007 9 O 0.000035 -0.000020 0.003015 0.000000 -0.000009 10 C -0.063636 -0.053603 -0.042759 0.003720 0.002902 11 H 0.002201 -0.000869 -0.000599 -0.000021 -0.000038 12 C 0.009940 -0.001976 0.003841 0.000167 -0.000265 13 H 0.000000 -0.000026 -0.000026 -0.000006 0.000001 14 C -0.105652 0.000168 -0.000265 -0.001975 0.003845 15 H 0.001922 -0.000006 0.000001 -0.000026 -0.000026 16 C 0.263980 0.003720 0.002902 -0.053599 -0.042802 17 H -0.033041 -0.000021 -0.000038 -0.000869 -0.000601 18 C 0.219251 0.396845 0.380052 -0.043408 -0.032860 19 C 5.494983 -0.043421 -0.032856 0.396844 0.380054 20 H -0.043421 0.472175 -0.025179 -0.006043 0.001860 21 H -0.032856 -0.025179 0.457421 0.001858 -0.004039 22 H 0.396844 -0.006043 0.001858 0.472160 -0.025171 23 H 0.380054 0.001860 -0.004039 -0.025171 0.457484 Mulliken atomic charges: 1 1 C -0.350827 2 H 0.287670 3 C -0.350862 4 H 0.287688 5 C 0.897220 6 C 0.897156 7 O -0.716313 8 O -0.583214 9 O -0.583256 10 C -0.248139 11 H 0.262506 12 C -0.207821 13 H 0.242887 14 C -0.207855 15 H 0.242872 16 C -0.248079 17 H 0.262441 18 C -0.454806 19 C -0.454770 20 H 0.255146 21 H 0.257618 22 H 0.255139 23 H 0.257599 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063157 3 C -0.063174 5 C 0.897220 6 C 0.897156 7 O -0.716313 8 O -0.583214 9 O -0.583256 10 C 0.014366 12 C 0.035066 14 C 0.035017 16 C 0.014362 18 C 0.057958 19 C 0.057968 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.089978 2 H 0.039203 3 C -0.090522 4 H 0.039325 5 C 1.222182 6 C 1.222362 7 O -0.869385 8 O -0.765552 9 O -0.765533 10 C -0.059776 11 H 0.038287 12 C -0.094226 13 H 0.058616 14 C -0.094215 15 H 0.058596 16 C -0.059579 17 H 0.038177 18 C 0.049066 19 C 0.049053 20 H 0.008226 21 H 0.028732 22 H 0.008233 23 H 0.028706 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.050775 2 H 0.000000 3 C -0.051196 4 H 0.000000 5 C 1.222182 6 C 1.222362 7 O -0.869385 8 O -0.765552 9 O -0.765533 10 C -0.021489 11 H 0.000000 12 C -0.035610 13 H 0.000000 14 C -0.035619 15 H 0.000000 16 C -0.021402 17 H 0.000000 18 C 0.086024 19 C 0.085992 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.3570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5106 Y= -0.0010 Z= -2.2076 Tot= 5.9364 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0035 YY= -84.6384 ZZ= -70.1071 XY= 0.0024 XZ= -2.0886 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7539 YY= -4.3887 ZZ= 10.1426 XY= 0.0024 XZ= -2.0886 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5656 YYY= -0.0169 ZZZ= 1.6748 XYY= -30.7211 XXY= 0.0092 XXZ= -14.3823 XZZ= -0.5317 YZZ= 0.0036 YYZ= -5.9698 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.3561 YYYY= -857.6496 ZZZZ= -408.7102 XXXY= 0.0368 XXXZ= 12.9265 YYYX= 0.0060 YYYZ= -0.0157 ZZZX= 7.5766 ZZZY= -0.0032 XXYY= -375.3867 XXZZ= -245.9083 YYZZ= -186.0746 XXYZ= 0.0025 YYXZ= 0.9438 ZZXY= 0.0008 N-N= 8.243072597262D+02 E-N=-3.065735864948D+03 KE= 6.044420234145D+02 Exact polarizability: 102.630 -0.005 111.378 5.201 -0.003 74.903 Approx polarizability: 99.858 -0.009 122.584 7.893 -0.004 70.672 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 --- -647.5174 -1.2494 -0.0007 -0.0006 0.0008 1.5042 Low frequencies --- 1.7252 42.6562 131.4876 ****** 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 -- -647.5174 42.6559 131.4876 Red. masses -- 7.8758 4.4558 6.9202 Frc consts -- 1.9456 0.0048 0.0705 IR Inten -- 67.5065 0.5155 0.0050 Raman Activ -- 122.9603 0.4895 3.1667 Depolar (P) -- 0.5616 0.7500 0.7500 Depolar (U) -- 0.7193 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.11 -0.23 -0.02 -0.02 -0.03 0.02 0.15 0.04 2 1 -0.21 0.04 0.10 -0.05 -0.07 -0.04 0.00 0.20 0.08 3 6 0.29 0.11 -0.23 0.02 -0.02 0.03 -0.02 0.15 -0.04 4 1 -0.21 -0.04 0.10 0.05 -0.07 0.04 0.00 0.20 -0.08 5 6 0.03 -0.01 0.00 0.00 0.05 -0.08 0.11 0.06 -0.02 6 6 0.03 0.01 0.00 0.00 0.05 0.08 -0.11 0.06 0.02 7 8 0.01 0.00 0.03 0.00 0.09 0.00 0.00 0.00 0.00 8 8 -0.02 0.00 0.00 -0.01 0.07 0.18 -0.32 0.01 0.11 9 8 -0.02 0.00 0.00 0.01 0.07 -0.18 0.32 0.01 -0.11 10 6 -0.33 0.09 0.17 0.11 -0.04 0.11 -0.19 -0.04 0.06 11 1 -0.13 0.06 0.07 0.17 -0.04 0.20 -0.35 -0.02 0.09 12 6 0.04 0.10 0.04 0.05 0.09 0.07 -0.10 -0.14 0.04 13 1 0.21 0.00 -0.15 0.07 0.19 0.12 -0.18 -0.18 0.07 14 6 0.04 -0.10 0.04 -0.05 0.09 -0.07 0.10 -0.14 -0.04 15 1 0.21 0.00 -0.15 -0.07 0.19 -0.12 0.18 -0.18 -0.07 16 6 -0.33 -0.09 0.17 -0.11 -0.04 -0.11 0.19 -0.04 -0.06 17 1 -0.13 -0.06 0.07 -0.17 -0.04 -0.20 0.35 -0.02 -0.09 18 6 -0.01 0.00 0.00 0.11 -0.19 0.05 -0.04 -0.03 0.01 19 6 -0.01 0.00 0.00 -0.11 -0.19 -0.05 0.04 -0.03 -0.01 20 1 0.10 -0.03 0.13 0.19 -0.14 0.11 0.01 -0.08 0.09 21 1 0.02 0.01 -0.10 0.18 -0.34 0.03 -0.03 0.01 -0.07 22 1 0.10 0.03 0.13 -0.19 -0.14 -0.11 -0.01 -0.08 -0.09 23 1 0.02 -0.01 -0.10 -0.18 -0.34 -0.03 0.03 0.01 0.07 4 5 6 A A A Frequencies -- 155.1068 192.6582 230.1509 Red. masses -- 8.9863 13.6505 5.5495 Frc consts -- 0.1274 0.2985 0.1732 IR Inten -- 6.3339 0.2319 0.8698 Raman Activ -- 1.5746 0.1587 2.2015 Depolar (P) -- 0.4319 0.7496 0.7500 Depolar (U) -- 0.6033 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.19 -0.02 0.00 0.10 -0.04 0.12 0.06 2 1 -0.05 -0.01 0.17 -0.09 0.00 0.13 0.08 0.15 0.02 3 6 -0.05 0.00 0.19 -0.02 0.00 0.10 0.04 0.12 -0.06 4 1 -0.05 0.02 0.17 -0.09 0.00 0.13 -0.08 0.15 -0.02 5 6 0.12 -0.01 0.03 0.13 0.01 -0.04 0.04 0.07 0.06 6 6 0.12 0.01 0.03 0.13 -0.01 -0.04 -0.04 0.07 -0.06 7 8 0.11 0.00 0.04 0.60 0.00 -0.50 0.00 0.05 0.00 8 8 0.33 0.02 -0.19 -0.15 -0.04 0.23 -0.10 0.05 -0.06 9 8 0.33 -0.02 -0.20 -0.15 0.04 0.23 0.10 0.05 0.06 10 6 -0.18 0.00 0.02 -0.08 0.00 -0.01 0.23 -0.13 -0.19 11 1 -0.20 0.01 0.04 -0.08 0.00 0.00 0.25 -0.14 -0.22 12 6 -0.12 0.00 -0.05 -0.07 0.00 -0.03 0.10 -0.10 -0.09 13 1 -0.07 0.00 -0.08 -0.05 0.00 -0.04 0.16 -0.12 -0.15 14 6 -0.12 0.00 -0.05 -0.07 0.00 -0.03 -0.10 -0.10 0.09 15 1 -0.07 0.00 -0.08 -0.05 0.00 -0.04 -0.16 -0.12 0.15 16 6 -0.18 0.00 0.02 -0.08 0.00 -0.01 -0.23 -0.13 0.19 17 1 -0.20 -0.01 0.04 -0.08 0.00 0.00 -0.25 -0.14 0.23 18 6 -0.23 0.00 0.03 -0.12 0.00 0.00 0.08 -0.05 -0.09 19 6 -0.23 0.00 0.03 -0.12 0.00 0.00 -0.08 -0.05 0.09 20 1 -0.24 0.01 0.02 -0.12 0.00 0.00 0.05 0.10 -0.20 21 1 -0.22 -0.02 0.04 -0.12 0.02 -0.01 0.09 -0.12 -0.04 22 1 -0.24 -0.01 0.02 -0.12 0.00 0.00 -0.05 0.10 0.20 23 1 -0.22 0.02 0.04 -0.12 -0.02 -0.01 -0.09 -0.13 0.04 7 8 9 A A A Frequencies -- 263.4550 265.2353 403.3199 Red. masses -- 1.9065 3.7382 3.4719 Frc consts -- 0.0780 0.1549 0.3327 IR Inten -- 0.0153 3.6762 5.7767 Raman Activ -- 0.7889 4.9267 12.2037 Depolar (P) -- 0.7500 0.7459 0.4463 Depolar (U) -- 0.8571 0.8544 0.6172 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.03 0.00 0.02 0.09 0.01 -0.15 2 1 0.00 0.00 -0.01 0.05 0.00 0.00 0.10 0.00 -0.17 3 6 -0.02 0.00 0.02 0.03 0.00 0.02 0.09 -0.01 -0.15 4 1 0.00 0.00 0.01 0.05 0.00 0.00 0.10 0.00 -0.17 5 6 0.00 0.00 -0.01 0.03 0.00 0.05 0.03 0.00 -0.06 6 6 0.00 0.00 0.00 0.03 0.00 0.05 0.03 0.00 -0.06 7 8 0.00 -0.01 0.00 0.01 0.00 0.05 -0.05 0.00 -0.04 8 8 0.03 0.00 -0.05 0.05 0.02 0.07 0.06 0.04 0.07 9 8 -0.03 0.00 0.04 0.05 -0.02 0.07 0.06 -0.04 0.07 10 6 -0.04 0.00 0.01 -0.07 0.00 -0.09 0.10 -0.02 -0.04 11 1 -0.10 0.01 -0.01 -0.11 0.01 -0.11 0.16 -0.03 -0.08 12 6 -0.04 -0.04 0.04 -0.21 0.00 0.08 -0.08 0.00 0.13 13 1 -0.11 -0.04 0.08 -0.39 0.00 0.21 -0.21 -0.01 0.22 14 6 0.05 -0.04 -0.04 -0.21 0.00 0.07 -0.08 0.00 0.13 15 1 0.12 -0.04 -0.09 -0.38 -0.01 0.21 -0.21 0.01 0.22 16 6 0.04 0.00 0.00 -0.06 0.00 -0.09 0.10 0.02 -0.04 17 1 0.11 0.01 0.01 -0.10 -0.01 -0.11 0.16 0.03 -0.08 18 6 0.16 0.03 -0.05 0.14 0.00 -0.16 -0.15 0.01 0.05 19 6 -0.16 0.03 0.05 0.13 0.00 -0.16 -0.15 -0.01 0.05 20 1 0.41 0.23 0.11 0.25 -0.01 -0.05 -0.32 0.01 -0.13 21 1 0.30 -0.13 -0.29 0.17 0.01 -0.28 -0.20 0.00 0.25 22 1 -0.42 0.23 -0.11 0.23 0.03 -0.05 -0.32 -0.01 -0.13 23 1 -0.30 -0.12 0.30 0.16 -0.02 -0.27 -0.20 0.00 0.25 10 11 12 A A A Frequencies -- 436.1622 483.8062 588.0903 Red. masses -- 8.3155 6.0033 4.1025 Frc consts -- 0.9320 0.8279 0.8360 IR Inten -- 11.0837 0.3517 0.2497 Raman Activ -- 1.5565 10.4216 5.7875 Depolar (P) -- 0.7478 0.7500 0.7500 Depolar (U) -- 0.8557 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.03 0.07 -0.24 0.04 0.27 0.02 -0.03 -0.02 2 1 0.23 0.01 0.07 -0.21 0.19 0.38 -0.04 -0.06 -0.02 3 6 0.18 0.03 0.07 0.24 0.04 -0.27 -0.02 -0.03 0.02 4 1 0.23 -0.01 0.08 0.21 0.19 -0.38 0.04 -0.06 0.02 5 6 0.07 0.01 0.08 -0.13 -0.07 0.14 0.02 0.02 -0.01 6 6 0.07 -0.01 0.08 0.13 -0.07 -0.14 -0.02 0.02 0.01 7 8 0.19 0.00 0.22 0.00 -0.06 0.00 0.00 0.03 0.00 8 8 -0.22 -0.20 -0.24 0.03 -0.04 0.14 -0.02 0.02 -0.03 9 8 -0.22 0.20 -0.24 -0.03 -0.04 -0.14 0.02 0.02 0.03 10 6 0.07 0.00 -0.06 0.05 0.00 0.02 0.02 -0.03 0.15 11 1 0.15 -0.02 -0.12 -0.03 0.01 -0.03 -0.03 -0.05 -0.07 12 6 -0.07 0.01 0.10 -0.02 -0.02 0.08 0.20 -0.14 0.00 13 1 -0.20 -0.01 0.18 -0.05 0.03 0.13 0.47 -0.06 -0.14 14 6 -0.07 -0.01 0.10 0.02 -0.02 -0.08 -0.20 -0.14 0.00 15 1 -0.20 0.01 0.18 0.05 0.03 -0.13 -0.47 -0.06 0.14 16 6 0.07 0.00 -0.06 -0.05 0.00 -0.02 -0.02 -0.03 -0.15 17 1 0.15 0.02 -0.12 0.03 0.01 0.03 0.03 -0.05 0.07 18 6 -0.07 0.01 -0.02 0.03 0.11 0.04 0.03 0.15 0.16 19 6 -0.07 -0.01 -0.02 -0.03 0.11 -0.04 -0.03 0.15 -0.16 20 1 -0.17 -0.01 -0.12 0.06 0.12 0.06 0.09 0.09 0.25 21 1 -0.11 0.00 0.11 0.06 0.06 0.03 0.08 0.09 0.11 22 1 -0.17 0.01 -0.12 -0.06 0.12 -0.06 -0.09 0.09 -0.25 23 1 -0.11 0.00 0.11 -0.06 0.06 -0.03 -0.08 0.09 -0.11 13 14 15 A A A Frequencies -- 619.4503 635.2577 648.8548 Red. masses -- 3.0803 5.8157 4.5351 Frc consts -- 0.6964 1.3828 1.1249 IR Inten -- 0.5173 0.0774 11.1441 Raman Activ -- 3.9532 16.4074 1.2312 Depolar (P) -- 0.7500 0.2757 0.7500 Depolar (U) -- 0.8571 0.4323 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 -0.05 -0.06 -0.02 0.05 0.20 0.12 0.01 2 1 -0.11 -0.19 -0.13 -0.12 0.00 0.10 0.36 0.28 0.08 3 6 0.05 -0.07 0.05 -0.06 0.02 0.05 -0.20 0.12 -0.01 4 1 0.11 -0.19 0.13 -0.12 0.00 0.10 -0.36 0.28 -0.07 5 6 -0.01 0.05 -0.06 -0.06 -0.05 0.05 0.15 -0.09 0.05 6 6 0.01 0.05 0.06 -0.06 0.05 0.05 -0.15 -0.09 -0.05 7 8 0.00 0.06 0.00 0.03 0.00 -0.03 0.00 -0.10 0.00 8 8 -0.06 -0.01 -0.07 0.01 0.07 -0.02 0.12 0.05 0.09 9 8 0.06 -0.01 0.07 0.01 -0.07 -0.01 -0.12 0.05 -0.09 10 6 0.12 -0.04 -0.02 0.03 0.30 -0.02 0.08 -0.04 0.00 11 1 0.02 -0.03 -0.05 0.10 0.28 -0.14 -0.02 -0.03 -0.03 12 6 -0.09 -0.04 0.18 0.15 0.03 0.18 -0.03 -0.06 0.12 13 1 -0.28 0.06 0.39 0.08 -0.20 0.06 -0.13 0.01 0.25 14 6 0.09 -0.04 -0.18 0.15 -0.03 0.18 0.03 -0.06 -0.12 15 1 0.28 0.06 -0.39 0.08 0.20 0.06 0.13 0.01 -0.25 16 6 -0.12 -0.04 0.02 0.03 -0.30 -0.02 -0.08 -0.04 0.00 17 1 -0.02 -0.03 0.05 0.10 -0.28 -0.14 0.02 -0.03 0.03 18 6 0.00 0.07 0.04 -0.07 0.06 -0.20 0.01 0.05 0.03 19 6 0.00 0.07 -0.04 -0.07 -0.06 -0.20 -0.01 0.05 -0.03 20 1 -0.18 0.04 -0.12 -0.16 -0.12 -0.22 -0.12 0.02 -0.08 21 1 -0.07 0.10 0.22 -0.12 -0.02 0.05 -0.04 0.07 0.16 22 1 0.18 0.04 0.12 -0.16 0.12 -0.22 0.12 0.02 0.08 23 1 0.07 0.10 -0.22 -0.11 0.02 0.05 0.04 0.07 -0.16 16 17 18 A A A Frequencies -- 685.7548 791.5308 810.3917 Red. masses -- 10.5917 8.3409 3.4289 Frc consts -- 2.9346 3.0789 1.3268 IR Inten -- 1.7443 20.7627 3.5190 Raman Activ -- 10.3069 0.4412 5.9592 Depolar (P) -- 0.1273 0.7500 0.3480 Depolar (U) -- 0.2259 0.8571 0.5163 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.05 -0.12 0.35 -0.15 0.04 -0.03 -0.02 2 1 0.20 0.21 0.08 -0.03 0.30 -0.24 0.06 -0.03 -0.03 3 6 0.00 0.05 -0.05 0.12 0.35 0.15 0.04 0.03 -0.02 4 1 0.20 -0.21 0.08 0.03 0.30 0.24 0.06 0.03 -0.03 5 6 -0.03 -0.36 0.06 -0.13 -0.04 -0.28 -0.20 0.05 0.19 6 6 -0.03 0.36 0.06 0.13 -0.04 0.28 -0.20 -0.05 0.19 7 8 0.21 0.00 0.13 0.00 -0.03 0.00 0.04 0.00 -0.13 8 8 -0.10 0.39 -0.09 0.08 -0.21 0.01 0.06 -0.02 -0.04 9 8 -0.10 -0.39 -0.09 -0.08 -0.21 -0.01 0.06 0.02 -0.04 10 6 0.02 -0.11 -0.01 0.04 0.00 0.00 0.01 -0.06 -0.02 11 1 0.13 -0.13 -0.05 -0.11 0.03 0.06 0.37 -0.14 -0.25 12 6 -0.05 0.00 -0.03 0.04 -0.03 0.01 -0.05 0.02 0.03 13 1 0.03 0.06 -0.04 0.06 -0.01 0.01 0.30 0.00 -0.25 14 6 -0.05 0.00 -0.03 -0.04 -0.03 -0.01 -0.05 -0.02 0.03 15 1 0.03 -0.06 -0.04 -0.07 -0.01 -0.01 0.30 0.00 -0.25 16 6 0.02 0.11 -0.01 -0.04 0.00 0.00 0.01 0.06 -0.02 17 1 0.13 0.13 -0.05 0.11 0.03 -0.06 0.37 0.14 -0.25 18 6 0.02 -0.02 0.05 0.01 0.00 0.01 0.03 0.01 0.00 19 6 0.02 0.02 0.05 -0.01 0.00 -0.01 0.03 -0.01 0.00 20 1 -0.01 0.01 0.01 -0.07 -0.01 -0.05 -0.04 -0.05 -0.04 21 1 0.00 0.06 0.04 -0.01 0.01 0.09 -0.02 0.09 0.07 22 1 -0.01 -0.01 0.01 0.07 -0.01 0.05 -0.04 0.05 -0.04 23 1 0.00 -0.06 0.04 0.01 0.01 -0.09 -0.02 -0.09 0.07 19 20 21 A A A Frequencies -- 819.3578 847.7766 861.2856 Red. masses -- 1.4492 6.5389 3.5407 Frc consts -- 0.5732 2.7690 1.5475 IR Inten -- 131.1017 1.6515 12.2472 Raman Activ -- 7.8884 10.2406 16.5499 Depolar (P) -- 0.2207 0.7500 0.0223 Depolar (U) -- 0.3616 0.8571 0.0437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.03 -0.14 -0.02 0.17 -0.02 0.01 0.00 2 1 -0.29 0.01 0.16 -0.33 -0.03 0.25 0.10 -0.03 -0.09 3 6 -0.02 0.02 0.03 0.14 -0.02 -0.17 -0.02 -0.01 0.00 4 1 -0.29 -0.01 0.16 0.33 -0.03 -0.25 0.10 0.03 -0.09 5 6 0.07 -0.01 -0.06 0.33 -0.03 -0.26 0.03 0.00 -0.02 6 6 0.07 0.01 -0.06 -0.33 -0.03 0.26 0.03 0.00 -0.02 7 8 -0.03 0.00 0.04 0.00 -0.02 0.00 0.00 0.00 0.02 8 8 -0.01 0.00 0.02 0.07 0.04 -0.07 -0.01 0.00 0.01 9 8 -0.01 0.00 0.02 -0.07 0.04 0.07 -0.01 0.00 0.01 10 6 0.01 -0.04 0.01 -0.02 -0.04 0.01 -0.03 0.14 -0.10 11 1 0.37 -0.12 -0.21 0.16 -0.07 -0.04 0.07 0.11 -0.40 12 6 -0.04 0.02 0.05 -0.04 0.04 -0.02 -0.07 0.01 -0.04 13 1 0.31 -0.04 -0.25 0.05 0.01 -0.11 0.05 -0.11 -0.21 14 6 -0.04 -0.02 0.05 0.04 0.04 0.02 -0.07 -0.01 -0.04 15 1 0.31 0.04 -0.25 -0.05 0.01 0.11 0.05 0.11 -0.21 16 6 0.01 0.04 0.01 0.02 -0.04 -0.01 -0.03 -0.14 -0.10 17 1 0.37 0.12 -0.21 -0.16 -0.07 0.04 0.07 -0.11 -0.40 18 6 -0.02 0.00 -0.04 -0.04 0.01 0.00 0.05 0.21 0.17 19 6 -0.02 0.00 -0.04 0.04 0.01 0.00 0.05 -0.21 0.17 20 1 0.04 0.01 0.02 0.04 0.01 0.08 0.06 0.17 0.19 21 1 0.02 -0.05 -0.10 0.00 0.04 -0.16 0.08 0.21 0.09 22 1 0.04 -0.01 0.02 -0.04 0.01 -0.08 0.06 -0.17 0.19 23 1 0.02 0.05 -0.10 0.00 0.04 0.16 0.09 -0.21 0.09 22 23 24 A A A Frequencies -- 897.3972 926.2779 937.8848 Red. masses -- 1.1938 7.1349 1.7705 Frc consts -- 0.5664 3.6068 0.9176 IR Inten -- 4.4716 1.1649 0.9698 Raman Activ -- 10.1957 4.0380 16.0137 Depolar (P) -- 0.4454 0.5381 0.7500 Depolar (U) -- 0.6163 0.6997 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.27 -0.03 0.28 0.05 0.02 -0.01 2 1 -0.24 0.02 0.16 0.15 -0.14 0.27 -0.09 0.09 0.10 3 6 0.01 0.02 0.02 0.27 0.03 0.28 -0.05 0.02 0.01 4 1 -0.24 -0.02 0.16 0.15 0.14 0.27 0.09 0.09 -0.10 5 6 0.01 0.00 -0.01 -0.01 -0.06 -0.06 -0.05 0.01 0.00 6 6 0.01 0.00 -0.01 -0.01 0.06 -0.06 0.05 0.01 0.00 7 8 -0.02 0.00 -0.01 -0.28 0.00 -0.27 0.00 0.01 0.00 8 8 0.00 0.00 0.00 -0.05 0.09 -0.03 -0.01 -0.01 0.00 9 8 0.00 0.00 0.00 -0.05 -0.09 -0.03 0.01 -0.01 0.00 10 6 -0.01 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.12 0.05 11 1 -0.04 -0.02 0.00 0.09 -0.01 -0.07 0.50 -0.21 -0.20 12 6 0.00 0.01 -0.02 0.00 0.01 -0.02 -0.08 0.05 0.02 13 1 -0.05 0.06 0.05 -0.19 0.03 0.13 0.16 0.06 -0.14 14 6 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.08 0.05 -0.02 15 1 -0.05 -0.06 0.05 -0.19 -0.03 0.13 -0.16 0.06 0.14 16 6 -0.01 0.02 0.00 0.01 -0.01 -0.03 0.03 -0.12 -0.05 17 1 -0.04 0.02 0.00 0.08 0.01 -0.07 -0.50 -0.21 0.20 18 6 0.07 0.02 0.00 -0.03 0.01 0.02 -0.04 0.04 -0.01 19 6 0.07 -0.02 0.00 -0.03 -0.01 0.02 0.04 0.04 0.01 20 1 -0.27 -0.26 -0.21 0.11 0.14 0.10 0.06 0.09 0.07 21 1 -0.15 0.34 0.28 0.07 -0.11 -0.11 -0.01 0.09 -0.17 22 1 -0.27 0.26 -0.21 0.11 -0.14 0.10 -0.06 0.09 -0.07 23 1 -0.15 -0.34 0.28 0.07 0.11 -0.11 0.01 0.09 0.17 25 26 27 A A A Frequencies -- 952.8213 973.8483 1009.9044 Red. masses -- 2.3848 1.2464 7.6801 Frc consts -- 1.2756 0.6964 4.6151 IR Inten -- 3.4067 21.5636 101.7280 Raman Activ -- 1.4823 23.2639 0.1495 Depolar (P) -- 0.7500 0.5499 0.7500 Depolar (U) -- 0.8571 0.7096 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.02 0.03 0.14 -0.04 0.14 2 1 0.07 -0.02 -0.06 0.46 -0.09 -0.26 0.27 0.25 0.33 3 6 0.01 0.01 0.01 0.00 -0.02 0.03 -0.14 -0.04 -0.14 4 1 -0.07 -0.02 0.06 0.46 0.09 -0.26 -0.27 0.25 -0.33 5 6 0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 -0.12 -0.04 6 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 -0.12 0.04 7 8 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.55 0.00 8 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 9 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 10 6 0.00 0.07 -0.09 -0.02 -0.01 0.04 0.00 0.03 -0.02 11 1 0.22 0.02 -0.33 -0.09 0.00 0.07 -0.05 0.04 0.01 12 6 -0.10 -0.01 -0.04 -0.03 -0.02 0.04 0.01 -0.01 -0.01 13 1 -0.12 -0.20 -0.16 0.27 -0.07 -0.21 -0.09 -0.03 0.05 14 6 0.10 -0.01 0.04 -0.03 0.02 0.04 -0.01 -0.01 0.01 15 1 0.12 -0.20 0.16 0.27 0.07 -0.21 0.09 -0.03 -0.05 16 6 0.00 0.07 0.09 -0.02 0.01 0.04 0.00 0.03 0.02 17 1 -0.22 0.02 0.33 -0.09 0.00 0.07 0.05 0.04 -0.01 18 6 0.03 -0.02 0.19 0.02 0.00 -0.04 0.01 -0.01 0.01 19 6 -0.03 -0.02 -0.19 0.02 0.00 -0.04 -0.01 -0.01 -0.01 20 1 0.08 -0.12 0.28 -0.09 -0.16 -0.06 -0.01 -0.03 0.00 21 1 0.11 -0.21 0.18 -0.07 0.14 0.05 0.01 -0.02 0.03 22 1 -0.08 -0.12 -0.28 -0.09 0.16 -0.06 0.01 -0.03 0.00 23 1 -0.11 -0.21 -0.18 -0.07 -0.14 0.05 -0.01 -0.02 -0.03 28 29 30 A A A Frequencies -- 1066.0507 1067.3372 1097.1508 Red. masses -- 2.6871 1.7605 2.2142 Frc consts -- 1.7993 1.1817 1.5704 IR Inten -- 7.2234 4.7014 22.3143 Raman Activ -- 10.1441 14.9271 2.8580 Depolar (P) -- 0.2238 0.7499 0.7500 Depolar (U) -- 0.3658 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.09 -0.03 0.03 -0.05 0.01 -0.01 2 1 -0.09 0.09 0.10 -0.41 0.18 0.41 0.14 -0.10 -0.18 3 6 0.02 -0.01 -0.01 -0.09 -0.03 -0.03 0.05 0.01 0.01 4 1 -0.10 -0.09 0.11 0.41 0.18 -0.41 -0.14 -0.10 0.18 5 6 -0.01 0.00 0.02 -0.06 0.05 -0.07 0.04 -0.03 0.03 6 6 -0.01 0.00 0.01 0.06 0.05 0.07 -0.04 -0.03 -0.03 7 8 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 0.04 0.00 8 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 10 6 -0.01 -0.14 -0.01 0.00 0.07 -0.02 -0.01 0.11 0.02 11 1 -0.43 -0.10 -0.13 0.03 0.05 -0.14 0.18 0.06 -0.19 12 6 0.08 -0.12 0.08 0.02 -0.04 0.04 -0.02 -0.05 0.15 13 1 0.11 -0.13 0.07 0.07 -0.07 -0.03 0.46 -0.12 -0.26 14 6 0.08 0.12 0.08 -0.02 -0.03 -0.04 0.02 -0.05 -0.15 15 1 0.11 0.13 0.07 -0.07 -0.07 0.03 -0.46 -0.12 0.26 16 6 -0.01 0.13 -0.01 0.00 0.07 0.02 0.01 0.11 -0.02 17 1 -0.43 0.10 -0.13 -0.04 0.06 0.13 -0.18 0.06 0.19 18 6 -0.04 0.16 -0.05 0.04 -0.02 -0.03 -0.02 -0.04 -0.08 19 6 -0.04 -0.16 -0.05 -0.04 -0.03 0.03 0.02 -0.04 0.08 20 1 0.03 0.25 -0.02 -0.09 -0.07 -0.14 0.00 -0.07 -0.06 21 1 0.00 0.20 -0.22 -0.01 -0.05 0.17 -0.03 -0.05 -0.03 22 1 0.02 -0.25 -0.02 0.09 -0.07 0.14 0.00 -0.07 0.06 23 1 0.00 -0.20 -0.21 0.01 -0.05 -0.17 0.03 -0.05 0.03 31 32 33 A A A Frequencies -- 1116.4853 1149.1207 1161.0481 Red. masses -- 1.4137 1.5524 2.1295 Frc consts -- 1.0383 1.2078 1.6913 IR Inten -- 2.4824 0.1790 27.6032 Raman Activ -- 2.0249 0.2553 0.7514 Depolar (P) -- 0.6965 0.7500 0.7495 Depolar (U) -- 0.8211 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 -0.01 0.02 -0.04 0.03 -0.04 0.10 2 1 0.14 -0.22 -0.21 -0.23 0.00 0.03 0.57 0.07 -0.03 3 6 -0.02 0.02 0.01 0.01 0.02 0.04 -0.03 -0.04 -0.10 4 1 0.14 0.22 -0.21 0.23 0.00 -0.03 -0.56 0.07 0.03 5 6 0.00 0.01 -0.02 0.02 -0.02 0.03 -0.08 0.08 -0.10 6 6 0.00 -0.01 -0.02 -0.02 -0.02 -0.03 0.08 0.08 0.10 7 8 0.02 0.00 0.02 0.00 0.02 0.00 0.00 -0.07 0.00 8 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 9 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.01 10 6 -0.04 -0.03 0.07 -0.01 0.06 0.00 0.02 0.02 -0.02 11 1 0.39 -0.11 -0.15 0.28 0.00 -0.20 0.00 0.02 -0.04 12 6 0.05 0.01 -0.04 0.09 -0.04 0.00 0.03 -0.02 0.03 13 1 -0.23 0.14 0.27 -0.30 0.03 0.34 -0.02 0.03 0.11 14 6 0.05 -0.01 -0.04 -0.09 -0.04 0.00 -0.03 -0.02 -0.03 15 1 -0.23 -0.14 0.27 0.30 0.03 -0.34 0.02 0.03 -0.11 16 6 -0.04 0.03 0.07 0.01 0.06 -0.01 -0.02 0.02 0.02 17 1 0.39 0.11 -0.15 -0.28 0.00 0.20 0.01 0.02 0.04 18 6 -0.02 0.06 -0.03 -0.08 -0.02 -0.02 -0.09 -0.01 0.00 19 6 -0.02 -0.06 -0.03 0.08 -0.02 0.02 0.09 -0.01 0.00 20 1 0.01 -0.01 0.03 0.12 0.01 0.16 0.13 0.05 0.18 21 1 -0.03 0.15 -0.11 0.00 -0.07 -0.21 0.02 -0.09 -0.23 22 1 0.01 0.01 0.03 -0.12 0.01 -0.16 -0.13 0.05 -0.18 23 1 -0.03 -0.15 -0.11 0.00 -0.07 0.21 -0.02 -0.09 0.23 34 35 36 A A A Frequencies -- 1166.1163 1182.1420 1189.0598 Red. masses -- 1.5250 1.5744 1.6784 Frc consts -- 1.2218 1.2963 1.3981 IR Inten -- 27.6553 15.3819 2.6008 Raman Activ -- 29.1545 1.6054 8.9009 Depolar (P) -- 0.2224 0.7500 0.4808 Depolar (U) -- 0.3638 0.8571 0.6494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.03 0.03 0.00 -0.04 0.02 -0.03 0.01 2 1 0.20 0.54 0.24 -0.28 0.04 0.12 -0.14 -0.24 -0.09 3 6 -0.02 -0.08 -0.03 -0.03 0.00 0.04 0.02 0.03 0.01 4 1 0.20 -0.54 0.24 0.28 0.04 -0.12 -0.14 0.24 -0.09 5 6 0.04 -0.02 0.04 0.00 -0.01 0.02 -0.02 0.01 -0.01 6 6 0.04 0.02 0.04 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 7 8 -0.04 0.00 -0.04 0.00 0.01 0.00 0.02 0.00 0.02 8 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 9 8 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 10 6 0.02 0.01 0.05 0.07 -0.01 -0.07 0.07 0.00 0.02 11 1 0.16 0.01 0.14 -0.34 0.07 0.20 -0.14 0.07 0.38 12 6 -0.02 0.04 -0.03 -0.03 0.02 0.05 -0.06 0.10 -0.01 13 1 -0.01 0.14 0.03 0.20 -0.02 -0.14 0.19 0.33 -0.04 14 6 -0.02 -0.04 -0.03 0.03 0.02 -0.05 -0.06 -0.10 -0.01 15 1 -0.01 -0.14 0.03 -0.20 -0.02 0.14 0.19 -0.33 -0.04 16 6 0.02 -0.01 0.05 -0.07 -0.01 0.07 0.07 0.00 0.02 17 1 0.16 -0.01 0.14 0.34 0.07 -0.20 -0.14 -0.07 0.38 18 6 -0.01 0.05 -0.03 -0.10 0.00 0.03 -0.01 0.09 -0.03 19 6 -0.01 -0.05 -0.03 0.10 0.00 -0.03 -0.01 -0.09 -0.03 20 1 0.02 0.02 0.02 0.16 0.09 0.23 -0.01 0.24 -0.09 21 1 -0.01 0.10 -0.08 0.04 -0.11 -0.24 0.01 0.04 -0.04 22 1 0.02 -0.02 0.02 -0.16 0.09 -0.23 -0.01 -0.24 -0.09 23 1 -0.01 -0.10 -0.08 -0.04 -0.11 0.24 0.01 -0.04 -0.04 37 38 39 A A A Frequencies -- 1294.3427 1303.3015 1317.4769 Red. masses -- 1.2203 2.0899 1.5895 Frc consts -- 1.2045 2.0916 1.6255 IR Inten -- 1.1496 220.7831 115.2415 Raman Activ -- 9.8113 61.1412 10.9152 Depolar (P) -- 0.7500 0.2229 0.2185 Depolar (U) -- 0.8571 0.3645 0.3586 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 0.05 0.02 -0.02 -0.03 -0.03 2 1 0.01 0.02 0.02 -0.04 0.10 0.11 -0.15 -0.21 -0.11 3 6 0.00 0.00 0.00 0.07 -0.05 0.02 -0.02 0.03 -0.03 4 1 -0.01 0.02 -0.02 -0.04 -0.10 0.11 -0.15 0.21 -0.11 5 6 -0.01 0.00 0.00 -0.12 0.06 -0.10 0.08 -0.05 0.09 6 6 0.01 0.00 0.00 -0.12 -0.06 -0.10 0.08 0.05 0.09 7 8 0.00 -0.01 0.00 0.08 0.00 0.07 -0.05 0.00 -0.05 8 8 0.00 0.00 0.00 0.01 0.03 0.01 -0.01 -0.01 -0.01 9 8 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.01 -0.01 10 6 0.05 0.04 0.05 0.02 0.02 0.03 0.02 0.00 -0.01 11 1 0.29 0.06 0.47 0.19 0.03 0.31 0.16 0.03 0.34 12 6 -0.03 -0.04 -0.02 -0.03 -0.05 -0.02 0.00 -0.02 0.00 13 1 -0.17 -0.35 -0.14 -0.17 -0.41 -0.17 -0.15 -0.34 -0.13 14 6 0.03 -0.04 0.02 -0.03 0.05 -0.02 0.00 0.02 0.00 15 1 0.17 -0.35 0.14 -0.17 0.41 -0.17 -0.15 0.34 -0.13 16 6 -0.05 0.04 -0.05 0.02 -0.02 0.03 0.02 0.00 -0.01 17 1 -0.29 0.06 -0.47 0.19 -0.03 0.31 0.16 -0.03 0.34 18 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.01 19 6 0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.01 20 1 0.01 0.09 -0.02 0.02 -0.05 0.05 0.04 0.04 0.04 21 1 -0.01 0.03 -0.03 -0.04 0.19 -0.14 -0.05 0.25 -0.17 22 1 -0.01 0.09 0.02 0.02 0.05 0.05 0.04 -0.04 0.04 23 1 0.01 0.03 0.03 -0.04 -0.19 -0.14 -0.05 -0.25 -0.17 40 41 42 A A A Frequencies -- 1380.0998 1407.6652 1419.9471 Red. masses -- 1.1122 1.8132 1.0865 Frc consts -- 1.2482 2.1169 1.2907 IR Inten -- 5.0062 21.8685 1.5938 Raman Activ -- 8.5439 31.6497 3.9242 Depolar (P) -- 0.5588 0.2894 0.7500 Depolar (U) -- 0.7170 0.4489 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.02 -0.03 0.02 0.00 0.00 -0.01 2 1 0.08 0.04 0.01 0.17 0.12 0.06 0.01 0.04 0.02 3 6 -0.01 0.01 0.01 -0.02 0.03 0.02 0.00 0.00 0.01 4 1 0.08 -0.04 0.01 0.17 -0.12 0.06 -0.01 0.04 -0.02 5 6 0.01 0.00 0.00 -0.02 0.02 -0.04 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.02 -0.02 -0.04 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 10 6 -0.04 -0.01 0.02 -0.05 0.00 -0.09 0.03 0.00 -0.02 11 1 0.13 -0.03 0.08 0.04 0.00 0.05 -0.01 0.01 0.01 12 6 0.00 -0.01 -0.01 0.05 0.07 0.06 0.00 0.00 0.01 13 1 -0.08 -0.17 -0.06 0.07 0.11 0.07 -0.02 -0.04 -0.01 14 6 0.00 0.01 -0.01 0.05 -0.07 0.06 0.00 0.00 -0.01 15 1 -0.08 0.17 -0.06 0.07 -0.11 0.07 0.02 -0.04 0.00 16 6 -0.04 0.01 0.02 -0.05 0.00 -0.09 -0.03 0.00 0.02 17 1 0.13 0.03 0.08 0.04 0.00 0.05 0.01 0.01 -0.01 18 6 0.04 0.01 -0.01 0.01 -0.09 0.06 0.05 -0.01 0.00 19 6 0.04 -0.01 -0.01 0.01 0.09 0.06 -0.05 -0.01 0.00 20 1 -0.13 0.42 -0.35 -0.04 0.29 -0.16 0.06 -0.42 0.20 21 1 0.07 -0.23 0.22 -0.09 0.43 -0.29 -0.09 0.48 -0.19 22 1 -0.13 -0.42 -0.35 -0.04 -0.29 -0.17 -0.06 -0.42 -0.20 23 1 0.07 0.23 0.22 -0.09 -0.43 -0.29 0.09 0.48 0.19 43 44 45 A A A Frequencies -- 1465.3328 1515.0819 1529.0034 Red. masses -- 1.5289 1.3789 1.4036 Frc consts -- 1.9342 1.8650 1.9334 IR Inten -- 4.8816 7.4914 1.1215 Raman Activ -- 1.6420 0.3290 0.3166 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.23 0.58 0.28 0.00 0.01 0.01 -0.01 0.00 0.00 3 6 0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.23 0.58 -0.28 0.00 0.01 -0.01 0.01 0.00 0.00 5 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 0.00 0.02 0.00 -0.06 0.02 -0.09 11 1 0.01 0.00 -0.02 -0.05 0.02 -0.11 0.27 0.03 0.38 12 6 0.00 0.00 0.00 0.02 0.01 0.02 -0.01 -0.06 0.00 13 1 0.02 0.03 0.00 -0.02 -0.08 -0.02 0.23 0.42 0.16 14 6 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 -0.06 0.00 15 1 -0.02 0.03 0.00 0.02 -0.08 0.02 -0.23 0.42 -0.16 16 6 0.01 0.00 0.00 0.00 0.02 0.00 0.06 0.02 0.09 17 1 -0.01 0.00 0.02 0.05 0.02 0.11 -0.27 0.03 -0.38 18 6 0.00 0.00 0.00 0.01 -0.09 0.08 0.02 0.00 0.04 19 6 0.00 0.00 0.00 -0.01 -0.09 -0.08 -0.02 0.00 -0.04 20 1 -0.01 0.02 -0.02 -0.06 0.46 -0.24 -0.03 0.04 -0.03 21 1 0.01 -0.05 0.02 -0.07 0.36 -0.23 0.01 0.06 -0.02 22 1 0.01 0.02 0.02 0.06 0.46 0.24 0.03 0.04 0.03 23 1 -0.01 -0.05 -0.02 0.07 0.36 0.23 -0.01 0.06 0.02 46 47 48 A A A Frequencies -- 1545.5467 1600.8791 1655.5233 Red. masses -- 2.3407 1.7026 3.6799 Frc consts -- 3.2942 2.5708 5.9423 IR Inten -- 31.2718 4.0459 7.2438 Raman Activ -- 92.7692 5.2953 5.9582 Depolar (P) -- 0.2791 0.4926 0.7428 Depolar (U) -- 0.4364 0.6600 0.8524 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.19 0.00 -0.01 -0.05 0.00 -0.01 -0.21 -0.02 2 1 -0.30 -0.16 -0.17 0.05 0.02 0.04 0.13 0.10 0.21 3 6 0.05 -0.19 0.00 -0.01 0.05 0.00 -0.01 0.21 -0.02 4 1 -0.30 0.16 -0.17 0.05 -0.02 0.04 0.13 -0.10 0.21 5 6 0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 6 6 0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 -0.02 7 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.01 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 9 8 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.01 0.02 0.01 10 6 0.00 0.06 0.06 0.08 0.00 0.11 0.05 0.09 0.05 11 1 0.02 0.03 -0.22 -0.31 0.00 -0.42 0.07 0.10 0.00 12 6 -0.03 -0.08 -0.02 -0.02 0.09 -0.03 -0.08 -0.22 -0.05 13 1 0.12 0.19 0.06 -0.20 -0.26 -0.17 0.19 0.28 0.12 14 6 -0.03 0.08 -0.02 -0.02 -0.09 -0.03 -0.08 0.22 -0.05 15 1 0.11 -0.19 0.06 -0.20 0.26 -0.17 0.19 -0.28 0.12 16 6 0.00 -0.06 0.06 0.08 0.00 0.11 0.05 -0.09 0.05 17 1 0.02 -0.03 -0.22 -0.31 0.00 -0.42 0.07 -0.10 0.00 18 6 0.01 -0.07 0.00 -0.01 -0.04 -0.01 -0.01 -0.05 -0.02 19 6 0.01 0.07 0.00 -0.01 0.04 -0.01 -0.01 0.05 -0.02 20 1 -0.02 0.31 -0.19 0.01 0.13 -0.07 0.17 0.23 0.04 21 1 -0.07 0.21 -0.10 -0.06 0.15 -0.10 -0.14 0.22 0.09 22 1 -0.02 -0.31 -0.19 0.01 -0.13 -0.07 0.17 -0.23 0.05 23 1 -0.07 -0.21 -0.10 -0.06 -0.15 -0.10 -0.15 -0.22 0.10 49 50 51 A A A Frequencies -- 1669.5540 1702.9713 1725.3124 Red. masses -- 1.1683 1.1365 2.6371 Frc consts -- 1.9187 1.9419 4.6250 IR Inten -- 17.5018 6.2631 14.1867 Raman Activ -- 14.0526 19.3572 12.3532 Depolar (P) -- 0.7500 0.7005 0.7500 Depolar (U) -- 0.8571 0.8239 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 0.00 0.00 2 1 0.00 0.00 0.00 0.01 0.01 0.03 -0.02 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 0.00 0.01 -0.01 0.03 0.02 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 -0.01 -0.02 0.01 0.02 0.02 0.11 0.07 0.12 11 1 0.03 -0.02 0.04 0.00 0.02 -0.01 -0.12 0.09 -0.20 12 6 0.03 0.03 0.03 -0.01 -0.03 -0.01 -0.13 -0.10 -0.12 13 1 -0.03 -0.13 -0.02 0.03 0.04 0.01 0.10 0.42 0.05 14 6 -0.03 0.03 -0.03 -0.01 0.03 -0.01 0.13 -0.10 0.12 15 1 0.03 -0.13 0.02 0.03 -0.04 0.01 -0.10 0.42 -0.05 16 6 0.02 -0.01 0.02 0.01 -0.02 0.02 -0.11 0.07 -0.12 17 1 -0.03 -0.02 -0.04 0.00 -0.02 -0.01 0.12 0.09 0.20 18 6 0.01 0.04 0.04 0.01 0.02 0.05 -0.01 0.00 0.00 19 6 -0.01 0.04 -0.04 0.01 -0.02 0.05 0.01 0.00 0.00 20 1 -0.35 -0.23 -0.23 -0.35 -0.19 -0.25 -0.18 -0.09 -0.15 21 1 0.22 -0.19 -0.40 0.21 -0.16 -0.44 0.09 -0.03 -0.32 22 1 0.35 -0.23 0.23 -0.35 0.19 -0.25 0.18 -0.09 0.15 23 1 -0.22 -0.19 0.40 0.21 0.16 -0.44 -0.09 -0.03 0.32 52 53 54 A A A Frequencies -- 1980.6745 2064.5004 3206.6820 Red. masses -- 12.7055 12.3337 1.0742 Frc consts -- 29.3675 30.9723 6.5082 IR Inten -- 637.9582 229.8751 9.0437 Raman Activ -- 34.3037 96.3897 54.1572 Depolar (P) -- 0.7500 0.1211 0.7499 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.02 -0.03 -0.04 -0.02 0.00 0.00 0.00 2 1 0.05 0.09 0.05 0.08 0.13 0.03 0.00 0.00 0.00 3 6 0.02 -0.05 0.02 -0.03 0.04 -0.02 0.00 0.00 0.00 4 1 -0.05 0.09 -0.05 0.08 -0.13 0.03 0.00 0.00 0.00 5 6 0.22 0.51 0.16 0.19 0.54 0.14 0.00 0.00 0.00 6 6 -0.22 0.51 -0.16 0.19 -0.54 0.14 0.00 0.00 0.00 7 8 0.00 -0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 8 8 0.13 -0.34 0.09 -0.11 0.32 -0.08 0.00 0.00 0.00 9 8 -0.13 -0.34 -0.09 -0.11 -0.32 -0.08 0.00 0.00 0.00 10 6 -0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 11 1 0.04 0.00 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 1 -0.04 0.00 0.00 0.02 -0.01 -0.01 0.00 0.01 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.04 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 20 1 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.48 -0.21 -0.47 21 1 0.01 0.03 -0.04 -0.01 0.04 -0.02 -0.10 -0.03 -0.01 22 1 0.02 -0.01 0.03 0.00 -0.01 -0.01 -0.47 -0.21 0.46 23 1 -0.01 0.03 0.04 -0.01 -0.04 -0.02 0.09 -0.03 0.01 55 56 57 A A A Frequencies -- 3227.9136 3289.8136 3304.4335 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5737 6.9391 7.0214 IR Inten -- 20.7412 3.3055 7.8803 Raman Activ -- 182.1516 18.4281 38.7204 Depolar (P) -- 0.1832 0.7500 0.5734 Depolar (U) -- 0.3096 0.8571 0.7288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.02 0.00 -0.01 -0.04 0.00 0.01 0.05 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.01 0.00 0.01 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 1 0.00 -0.02 0.00 0.01 -0.04 0.00 0.01 -0.05 0.00 18 6 -0.03 0.02 0.04 -0.06 -0.02 -0.01 0.06 0.02 0.01 19 6 -0.03 -0.02 0.04 0.06 -0.02 0.01 0.06 -0.02 0.01 20 1 0.47 -0.20 -0.45 0.05 -0.03 -0.06 -0.09 0.05 0.10 21 1 -0.15 -0.05 -0.03 0.63 0.25 0.19 -0.61 -0.24 -0.18 22 1 0.47 0.20 -0.46 -0.05 -0.03 0.06 -0.09 -0.05 0.10 23 1 -0.15 0.05 -0.03 -0.62 0.25 -0.19 -0.62 0.25 -0.19 58 59 60 A A A Frequencies -- 3339.4163 3350.4064 3362.7698 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1328 7.1942 7.2866 IR Inten -- 1.1637 4.0792 10.0552 Raman Activ -- 48.8891 88.8037 19.7587 Depolar (P) -- 0.7500 0.7498 0.7499 Depolar (U) -- 0.8571 0.8570 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 0.00 -0.01 -0.05 0.01 -0.01 -0.05 0.00 11 1 0.04 0.32 -0.04 0.07 0.54 -0.06 0.08 0.61 -0.07 12 6 -0.03 0.03 -0.04 -0.02 0.02 -0.03 0.02 -0.01 0.02 13 1 0.33 -0.30 0.44 0.23 -0.22 0.31 -0.17 0.15 -0.23 14 6 0.03 0.03 0.04 -0.02 -0.02 -0.03 -0.02 -0.01 -0.02 15 1 -0.33 -0.31 -0.44 0.23 0.22 0.31 0.17 0.16 0.23 16 6 0.00 -0.03 0.00 -0.01 0.05 0.01 0.01 -0.05 0.00 17 1 -0.04 0.32 0.04 0.07 -0.54 -0.06 -0.08 0.61 0.07 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 21 1 0.02 0.01 0.01 0.04 0.02 0.01 0.03 0.01 0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 23 1 -0.02 0.01 -0.01 0.04 -0.02 0.01 -0.03 0.01 -0.01 61 62 63 A A A Frequencies -- 3373.0202 3469.9997 3487.6130 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3630 7.7394 7.8860 IR Inten -- 13.0777 0.1236 1.2540 Raman Activ -- 212.3816 42.8598 73.3805 Depolar (P) -- 0.1480 0.7498 0.1018 Depolar (U) -- 0.2578 0.8570 0.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 0.04 -0.05 2 1 0.00 0.00 0.00 0.22 -0.42 0.53 0.22 -0.42 0.52 3 6 0.00 0.00 0.00 0.02 0.04 0.05 -0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 -0.22 -0.41 -0.52 0.22 0.42 0.53 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.06 0.44 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.28 0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.28 -0.27 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.06 -0.43 -0.05 0.00 -0.01 0.00 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.03 -0.01 0.01 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1501.113402002.992332628.34187 X 1.00000 0.00002 0.00152 Y -0.00002 1.00000 -0.00001 Z -0.00152 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05770 0.04324 0.03295 Rotational constants (GHZ): 1.20227 0.90102 0.68665 1 imaginary frequencies ignored. Zero-point vibrational energy 513160.4 (Joules/Mol) 122.64827 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.37 189.18 223.16 277.19 331.14 (Kelvin) 379.05 381.61 580.29 627.54 696.09 846.13 891.25 913.99 933.56 986.65 1138.83 1165.97 1178.87 1219.76 1239.20 1291.15 1332.71 1349.41 1370.90 1401.15 1453.03 1533.81 1535.66 1578.55 1606.37 1653.33 1670.49 1677.78 1700.84 1710.79 1862.27 1875.16 1895.55 1985.65 2025.31 2042.98 2108.28 2179.86 2199.89 2223.69 2303.31 2381.93 2402.11 2450.19 2482.34 2849.75 2970.35 4613.69 4644.24 4733.30 4754.34 4804.67 4820.48 4838.27 4853.02 4992.55 5017.89 Zero-point correction= 0.195452 (Hartree/Particle) Thermal correction to Energy= 0.204911 Thermal correction to Enthalpy= 0.205856 Thermal correction to Gibbs Free Energy= 0.159908 Sum of electronic and zero-point Energies= -605.408139 Sum of electronic and thermal Energies= -605.398680 Sum of electronic and thermal Enthalpies= -605.397735 Sum of electronic and thermal Free Energies= -605.443683 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.584 37.053 96.705 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.806 31.091 24.819 Vibration 1 0.595 1.980 5.132 Vibration 2 0.612 1.922 2.924 Vibration 3 0.620 1.897 2.609 Vibration 4 0.635 1.850 2.202 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.740 1.639 Vibration 7 0.671 1.737 1.627 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.280242D-73 -73.552466 -169.360813 Total V=0 0.223477D+17 16.349233 37.645500 Vib (Bot) 0.298184D-87 -87.525516 -201.534948 Vib (Bot) 1 0.484950D+01 0.685697 1.578875 Vib (Bot) 2 0.154987D+01 0.190296 0.438173 Vib (Bot) 3 0.130533D+01 0.115720 0.266455 Vib (Bot) 4 0.103783D+01 0.016125 0.037128 Vib (Bot) 5 0.855723D+00 -0.067667 -0.155808 Vib (Bot) 6 0.735989D+00 -0.133129 -0.306541 Vib (Bot) 7 0.730399D+00 -0.136440 -0.314165 Vib (Bot) 8 0.440847D+00 -0.355712 -0.819058 Vib (Bot) 9 0.397554D+00 -0.400604 -0.922425 Vib (Bot) 10 0.344559D+00 -0.462736 -1.065490 Vib (Bot) 11 0.257011D+00 -0.590048 -1.358636 Vib (Bot) 12 0.236218D+00 -0.626686 -1.442998 Vib (V=0) 0.237785D+03 2.376184 5.471365 Vib (V=0) 1 0.537520D+01 0.730395 1.681797 Vib (V=0) 2 0.212853D+01 0.328079 0.755431 Vib (V=0) 3 0.189781D+01 0.278254 0.640703 Vib (V=0) 4 0.165199D+01 0.218008 0.501981 Vib (V=0) 5 0.149109D+01 0.173504 0.399508 Vib (V=0) 6 0.138976D+01 0.142941 0.329134 Vib (V=0) 7 0.138515D+01 0.141495 0.325805 Vib (V=0) 8 0.116659D+01 0.066919 0.154087 Vib (V=0) 9 0.113879D+01 0.056443 0.129964 Vib (V=0) 10 0.110722D+01 0.044235 0.101856 Vib (V=0) 11 0.106219D+01 0.026201 0.060330 Vib (V=0) 12 0.105299D+01 0.022425 0.051635 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100631D+07 6.002734 13.821805 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023185 0.000025694 -0.000038575 2 1 -0.000043099 -0.000017891 0.000005662 3 6 -0.000020082 -0.000025957 0.000030655 4 1 0.000005153 -0.000003127 -0.000015658 5 6 -0.000015276 -0.000004273 0.000002798 6 6 -0.000004824 0.000054864 -0.000001692 7 8 0.000028047 -0.000025063 0.000021909 8 8 -0.000001786 -0.000009489 -0.000005095 9 8 0.000017706 -0.000008082 0.000001088 10 6 0.000102932 -0.000003952 -0.000019129 11 1 -0.000016044 0.000004142 0.000031000 12 6 -0.000040015 -0.000063883 -0.000009341 13 1 0.000007512 0.000007629 -0.000003085 14 6 -0.000000859 0.000082716 -0.000041499 15 1 0.000005095 -0.000011952 0.000002490 16 6 0.000008210 -0.000014337 0.000058817 17 1 0.000018494 0.000006262 -0.000020914 18 6 -0.000048148 0.000004038 0.000093967 19 6 -0.000013202 -0.000014270 0.000004666 20 1 -0.000000576 -0.000001586 -0.000009128 21 1 -0.000014020 -0.000000047 -0.000072539 22 1 0.000002730 0.000006538 0.000005754 23 1 -0.000001131 0.000012027 -0.000022150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102932 RMS 0.000030002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040602 RMS 0.000005074 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 --- -0.01864 0.00017 0.00114 0.00273 0.00274 Eigenvalues --- 0.00362 0.00426 0.00429 0.00725 0.00755 Eigenvalues --- 0.00778 0.00964 0.00975 0.01194 0.01224 Eigenvalues --- 0.01269 0.01429 0.01463 0.01653 0.01660 Eigenvalues --- 0.01735 0.01757 0.02037 0.02068 0.02178 Eigenvalues --- 0.02370 0.02860 0.02909 0.02999 0.03362 Eigenvalues --- 0.03623 0.04306 0.04321 0.04979 0.05819 Eigenvalues --- 0.06540 0.06973 0.07466 0.09093 0.10642 Eigenvalues --- 0.11163 0.11247 0.11290 0.15932 0.18875 Eigenvalues --- 0.20710 0.21407 0.22974 0.26067 0.27971 Eigenvalues --- 0.28102 0.29613 0.30531 0.30810 0.31357 Eigenvalues --- 0.34943 0.36595 0.37016 0.39648 0.39789 Eigenvalues --- 0.46641 0.80752 0.81887 Eigenvalue 1 is -1.86D-02 should be greater than 0.000000 Eigenvector: R4 R13 R5 R14 R17 1 0.31614 0.31516 0.22382 0.22276 0.16697 R8 R20 R7 R15 R25 1 0.16559 0.16421 0.16385 0.16378 0.16324 Angle between quadratic step and forces= 58.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016804 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00940 0.00000 0.00000 -0.00002 -0.00002 2.00938 R2 2.59483 -0.00001 0.00000 0.00016 0.00016 2.59499 R3 2.79948 0.00001 0.00000 0.00003 0.00003 2.79952 R4 4.27173 -0.00001 0.00000 -0.00013 -0.00013 4.27160 R5 4.98316 0.00000 0.00000 0.00069 0.00069 4.98386 R6 5.15465 0.00000 0.00000 -0.00022 -0.00022 5.15443 R7 5.49147 0.00001 0.00000 0.00034 0.00034 5.49181 R8 4.73695 -0.00001 0.00000 -0.00066 -0.00066 4.73629 R9 5.23443 -0.00001 0.00000 -0.00128 -0.00128 5.23315 R10 2.00934 0.00000 0.00000 0.00004 0.00004 2.00938 R11 2.79953 0.00000 0.00000 -0.00002 -0.00002 2.79952 R12 5.15517 0.00000 0.00000 -0.00075 -0.00075 5.15443 R13 4.27230 0.00000 0.00000 -0.00070 -0.00070 4.27160 R14 4.98512 -0.00001 0.00000 -0.00126 -0.00126 4.98386 R15 5.49203 0.00000 0.00000 -0.00022 -0.00022 5.49181 R16 5.23362 0.00000 0.00000 -0.00047 -0.00047 5.23315 R17 4.73665 0.00000 0.00000 -0.00036 -0.00036 4.73629 R18 2.63702 0.00000 0.00000 0.00013 0.00013 2.63715 R19 2.25099 0.00000 0.00000 -0.00001 -0.00001 2.25098 R20 5.35882 -0.00001 0.00000 0.00030 0.00030 5.35912 R21 5.50985 0.00001 0.00000 0.00106 0.00106 5.51092 R22 4.58421 0.00000 0.00000 -0.00003 -0.00003 4.58418 R23 2.63726 -0.00001 0.00000 -0.00011 -0.00011 2.63715 R24 2.25096 0.00001 0.00000 0.00003 0.00003 2.25098 R25 5.35917 0.00000 0.00000 -0.00005 -0.00005 5.35912 R26 5.51057 0.00000 0.00000 0.00034 0.00034 5.51092 R27 4.58423 0.00000 0.00000 -0.00005 -0.00005 4.58418 R28 5.02656 0.00001 0.00000 -0.00024 -0.00024 5.02632 R29 5.02574 0.00000 0.00000 0.00058 0.00058 5.02631 R30 5.07943 0.00000 0.00000 -0.00008 -0.00008 5.07935 R31 5.07841 0.00000 0.00000 0.00094 0.00094 5.07935 R32 2.02952 0.00000 0.00000 0.00001 0.00001 2.02953 R33 2.58894 0.00003 0.00000 0.00018 0.00018 2.58912 R34 2.87016 0.00000 0.00000 0.00000 0.00000 2.87016 R35 2.02795 0.00000 0.00000 0.00001 0.00001 2.02796 R36 2.64116 -0.00004 0.00000 -0.00025 -0.00025 2.64092 R37 2.02795 0.00000 0.00000 0.00000 0.00000 2.02796 R38 2.58894 0.00003 0.00000 0.00019 0.00019 2.58912 R39 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 R40 2.87022 -0.00001 0.00000 -0.00005 -0.00005 2.87016 R41 2.94579 -0.00001 0.00000 -0.00005 -0.00005 2.94574 R42 2.04997 -0.00001 0.00000 -0.00005 -0.00005 2.04992 R43 2.03905 -0.00002 0.00000 -0.00008 -0.00008 2.03897 R44 2.04993 0.00000 0.00000 -0.00001 -0.00001 2.04992 R45 2.03900 -0.00001 0.00000 -0.00002 -0.00002 2.03897 A1 2.20958 0.00000 0.00000 -0.00012 -0.00012 2.20946 A2 2.08934 0.00001 0.00000 0.00033 0.00033 2.08967 A3 1.31792 0.00000 0.00000 -0.00003 -0.00003 1.31789 A4 2.10992 0.00000 0.00000 -0.00028 -0.00028 2.10964 A5 1.88508 0.00000 0.00000 -0.00004 -0.00004 1.88504 A6 1.87474 0.00000 0.00000 -0.00016 -0.00016 1.87458 A7 2.28960 0.00000 0.00000 -0.00024 -0.00024 2.28936 A8 1.57532 0.00000 0.00000 -0.00007 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0.00030 -1.27329 D160 2.94177 0.00000 0.00000 -0.00005 -0.00005 2.94173 D161 0.93209 0.00000 0.00000 -0.00021 -0.00021 0.93188 D162 -2.97623 -0.00001 0.00000 -0.00050 -0.00050 -2.97673 D163 1.23914 -0.00001 0.00000 -0.00085 -0.00085 1.23829 D164 -0.77055 -0.00001 0.00000 -0.00101 -0.00101 -0.77156 D165 0.57341 0.00000 0.00000 0.00010 0.00010 0.57351 D166 -1.49440 0.00000 0.00000 -0.00025 -0.00025 -1.49465 D167 2.77909 0.00000 0.00000 -0.00041 -0.00041 2.77869 D168 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D169 -0.31592 0.00000 0.00000 0.00012 0.00012 -0.31581 D170 -2.02590 0.00000 0.00000 0.00025 0.00025 -2.02566 D171 0.86815 0.00000 0.00000 0.00027 0.00027 0.86842 D172 0.31555 0.00000 0.00000 0.00026 0.00026 0.31581 D173 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D174 -1.71021 0.00000 0.00000 0.00036 0.00036 -1.70985 D175 1.18384 0.00000 0.00000 0.00039 0.00039 1.18422 D176 -0.86857 0.00000 0.00000 0.00016 0.00016 -0.86842 D177 -1.18435 0.00000 0.00000 0.00013 0.00013 -1.18422 D178 -2.89434 0.00000 0.00000 0.00026 0.00026 -2.89407 D179 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D180 2.02575 0.00000 0.00000 -0.00009 -0.00009 2.02566 D181 1.70997 0.00000 0.00000 -0.00012 -0.00012 1.70985 D182 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D183 2.89404 0.00000 0.00000 0.00004 0.00004 2.89407 D184 -1.05575 0.00000 0.00000 -0.00031 -0.00031 -1.05606 D185 -2.95740 0.00001 0.00000 0.00020 0.00020 -2.95719 D186 0.60995 0.00000 0.00000 -0.00013 -0.00013 0.60983 D187 1.83648 0.00000 0.00000 -0.00024 -0.00024 1.83624 D188 -0.06517 0.00001 0.00000 0.00027 0.00027 -0.06490 D189 -2.78100 0.00000 0.00000 -0.00007 -0.00007 -2.78107 D190 1.27324 0.00000 0.00000 0.00005 0.00005 1.27329 D191 -2.94197 0.00000 0.00000 0.00025 0.00025 -2.94172 D192 -0.93226 0.00000 0.00000 0.00038 0.00038 -0.93188 D193 -0.57348 0.00000 0.00000 -0.00003 -0.00003 -0.57351 D194 1.49450 0.00000 0.00000 0.00016 0.00016 1.49466 D195 -2.77898 0.00001 0.00000 0.00029 0.00029 -2.77868 D196 2.97705 0.00000 0.00000 -0.00032 -0.00032 2.97673 D197 -1.23816 0.00000 0.00000 -0.00012 -0.00012 -1.23829 D198 0.77155 0.00000 0.00000 0.00001 0.00001 0.77156 D199 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D200 0.49084 0.00000 0.00000 0.00006 0.00006 0.49090 D201 -0.78722 0.00000 0.00000 0.00021 0.00021 -0.78701 D202 -2.82897 0.00000 0.00000 -0.00008 -0.00008 -2.82905 D203 1.41583 0.00000 0.00000 -0.00016 -0.00016 1.41567 D204 -0.49101 0.00000 0.00000 0.00011 0.00011 -0.49090 D205 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D206 -1.27819 0.00000 0.00000 0.00028 0.00028 -1.27790 D207 2.96325 0.00000 0.00000 -0.00001 -0.00001 2.96324 D208 0.92487 0.00000 0.00000 -0.00009 -0.00009 0.92478 D209 0.78713 -0.00001 0.00000 -0.00012 -0.00012 0.78701 D210 1.27800 -0.00001 0.00000 -0.00010 -0.00010 1.27790 D211 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D212 -2.04180 -0.00001 0.00000 -0.00024 -0.00024 -2.04204 D213 2.20300 -0.00001 0.00000 -0.00032 -0.00032 2.20268 D214 2.82882 0.00000 0.00000 0.00022 0.00022 2.82904 D215 -2.96348 0.00000 0.00000 0.00024 0.00024 -2.96325 D216 2.04165 0.00000 0.00000 0.00039 0.00039 2.04204 D217 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D218 -2.03849 0.00000 0.00000 0.00002 0.00002 -2.03847 D219 -1.41636 0.00001 0.00000 0.00068 0.00068 -1.41568 D220 -0.92548 0.00001 0.00000 0.00070 0.00070 -0.92478 D221 -2.20353 0.00001 0.00000 0.00085 0.00085 -2.20268 D222 2.03790 0.00001 0.00000 0.00056 0.00056 2.03846 D223 -0.00048 0.00001 0.00000 0.00048 0.00048 0.00000 D224 -0.61670 0.00000 0.00000 -0.00017 -0.00017 -0.61687 D225 0.33540 0.00000 0.00000 0.00007 0.00007 0.33548 D226 -1.34767 0.00000 0.00000 0.00010 0.00010 -1.34757 D227 -0.39557 0.00000 0.00000 0.00034 0.00034 -0.39523 D228 0.86676 -0.00001 0.00000 -0.00041 -0.00041 0.86635 D229 1.81887 -0.00001 0.00000 -0.00017 -0.00017 1.81870 D230 2.92865 0.00000 0.00000 0.00000 0.00000 2.92866 D231 -2.40243 0.00000 0.00000 0.00025 0.00025 -2.40218 D232 0.61684 0.00000 0.00000 0.00003 0.00003 0.61687 D233 -0.33544 0.00000 0.00000 -0.00003 -0.00003 -0.33548 D234 1.34781 0.00000 0.00000 -0.00024 -0.00024 1.34757 D235 0.39552 0.00000 0.00000 -0.00030 -0.00030 0.39523 D236 -0.86640 0.00000 0.00000 0.00005 0.00005 -0.86635 D237 -1.81869 0.00000 0.00000 -0.00001 -0.00001 -1.81870 D238 -2.92863 0.00000 0.00000 -0.00002 -0.00002 -2.92866 D239 2.40227 0.00000 0.00000 -0.00008 -0.00008 2.40218 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001234 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-1.729660D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0633 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3731 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4814 -DE/DX = 0.0 ! ! R4 R(1,10) 2.2605 -DE/DX = 0.0 ! ! R5 R(1,11) 2.637 -DE/DX = 0.0 ! ! R6 R(1,12) 2.7277 -DE/DX = 0.0 ! ! R7 R(1,18) 2.906 -DE/DX = 0.0 ! ! R8 R(2,10) 2.5067 -DE/DX = 0.0 ! ! R9 R(2,12) 2.7699 -DE/DX = 0.0 ! ! R10 R(3,4) 1.0633 -DE/DX = 0.0 ! ! R11 R(3,6) 1.4814 -DE/DX = 0.0 ! ! R12 R(3,14) 2.728 -DE/DX = 0.0 ! ! R13 R(3,16) 2.2608 -DE/DX = 0.0 ! ! R14 R(3,17) 2.638 -DE/DX = 0.0 ! ! R15 R(3,19) 2.9063 -DE/DX = 0.0 ! ! R16 R(4,14) 2.7695 -DE/DX = 0.0 ! ! R17 R(4,16) 2.5065 -DE/DX = 0.0 ! ! R18 R(5,7) 1.3955 -DE/DX = 0.0 ! ! R19 R(5,9) 1.1912 -DE/DX = 0.0 ! ! R20 R(5,10) 2.8358 -DE/DX = 0.0 ! ! R21 R(5,18) 2.9157 -DE/DX = 0.0 ! ! R22 R(5,21) 2.4259 -DE/DX = 0.0 ! ! R23 R(6,7) 1.3956 -DE/DX = 0.0 ! ! R24 R(6,8) 1.1912 -DE/DX = 0.0 ! ! R25 R(6,16) 2.836 -DE/DX = 0.0 ! ! R26 R(6,19) 2.9161 -DE/DX = 0.0 ! ! R27 R(6,23) 2.4259 -DE/DX = 0.0 ! ! R28 R(7,21) 2.6599 -DE/DX = 0.0 ! ! R29 R(7,23) 2.6595 -DE/DX = 0.0 ! ! R30 R(8,23) 2.6879 -DE/DX = 0.0 ! ! R31 R(9,21) 2.6874 -DE/DX = 0.0 ! ! R32 R(10,11) 1.074 -DE/DX = 0.0 ! ! R33 R(10,12) 1.37 -DE/DX = 0.0 ! ! R34 R(10,18) 1.5188 -DE/DX = 0.0 ! ! R35 R(12,13) 1.0731 -DE/DX = 0.0 ! ! R36 R(12,14) 1.3976 -DE/DX = 0.0 ! ! R37 R(14,15) 1.0731 -DE/DX = 0.0 ! ! R38 R(14,16) 1.37 -DE/DX = 0.0 ! ! R39 R(16,17) 1.074 -DE/DX = 0.0 ! ! R40 R(16,19) 1.5189 -DE/DX = 0.0 ! ! R41 R(18,19) 1.5588 -DE/DX = 0.0 ! ! R42 R(18,20) 1.0848 -DE/DX = 0.0 ! ! R43 R(18,21) 1.079 -DE/DX = 0.0 ! ! R44 R(19,22) 1.0848 -DE/DX = 0.0 ! ! R45 R(19,23) 1.079 -DE/DX = 0.0 ! ! A1 A(2,1,3) 126.5997 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7105 -DE/DX = 0.0 ! ! A3 A(2,1,11) 75.5115 -DE/DX = 0.0 ! ! A4 A(2,1,18) 120.8892 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.0072 -DE/DX = 0.0 ! ! A6 A(3,1,10) 107.4145 -DE/DX = 0.0 ! ! A7 A(3,1,11) 131.1846 -DE/DX = 0.0 ! ! A8 A(3,1,12) 90.2593 -DE/DX = 0.0 ! ! A9 A(3,1,18) 91.842 -DE/DX = 0.0 ! ! A10 A(5,1,11) 87.8562 -DE/DX = 0.0 ! ! A11 A(5,1,12) 125.7263 -DE/DX = 0.0 ! ! A12 A(11,1,12) 46.5704 -DE/DX = 0.0 ! ! A13 A(11,1,18) 46.7137 -DE/DX = 0.0 ! ! A14 A(12,1,18) 52.5226 -DE/DX = 0.0 ! ! A15 A(1,3,4) 126.5994 -DE/DX = 0.0 ! ! A16 A(1,3,6) 108.0075 -DE/DX = 0.0 ! ! A17 A(1,3,14) 90.2556 -DE/DX = 0.0 ! ! A18 A(1,3,16) 107.399 -DE/DX = 0.0 ! ! A19 A(1,3,17) 131.1567 -DE/DX = 0.0 ! ! A20 A(1,3,19) 91.8201 -DE/DX = 0.0 ! ! A21 A(4,3,6) 119.7336 -DE/DX = 0.0 ! ! A22 A(4,3,17) 75.5099 -DE/DX = 0.0 ! ! A23 A(4,3,19) 120.8661 -DE/DX = 0.0 ! ! A24 A(6,3,14) 125.7204 -DE/DX = 0.0 ! ! A25 A(6,3,17) 87.8473 -DE/DX = 0.0 ! ! A26 A(14,3,17) 46.5594 -DE/DX = 0.0 ! ! A27 A(14,3,19) 52.5167 -DE/DX = 0.0 ! ! A28 A(17,3,19) 46.6993 -DE/DX = 0.0 ! ! A29 A(1,5,7) 106.6684 -DE/DX = 0.0 ! ! A30 A(1,5,9) 131.0957 -DE/DX = 0.0 ! ! A31 A(1,5,21) 95.6466 -DE/DX = 0.0 ! ! A32 A(7,5,9) 122.2258 -DE/DX = 0.0 ! ! A33 A(7,5,10) 113.0788 -DE/DX = 0.0 ! ! A34 A(7,5,18) 87.9975 -DE/DX = 0.0 ! ! A35 A(9,5,10) 102.6362 -DE/DX = 0.0 ! ! A36 A(9,5,18) 104.057 -DE/DX = 0.0 ! ! A37 A(10,5,21) 47.7127 -DE/DX = 0.0 ! ! A38 A(3,6,7) 106.6634 -DE/DX = 0.0 ! ! A39 A(3,6,8) 131.1098 -DE/DX = 0.0 ! ! A40 A(3,6,23) 95.6389 -DE/DX = 0.0 ! ! A41 A(7,6,8) 122.2168 -DE/DX = 0.0 ! ! A42 A(7,6,16) 113.0612 -DE/DX = 0.0 ! ! A43 A(7,6,19) 87.976 -DE/DX = 0.0 ! ! A44 A(8,6,16) 102.6566 -DE/DX = 0.0 ! ! A45 A(8,6,19) 104.0827 -DE/DX = 0.0 ! ! A46 A(16,6,23) 47.7038 -DE/DX = 0.0 ! ! A47 A(5,7,6) 110.1998 -DE/DX = 0.0 ! ! A48 A(5,7,23) 107.6845 -DE/DX = 0.0 ! ! A49 A(6,7,21) 107.7007 -DE/DX = 0.0 ! ! A50 A(21,7,23) 52.576 -DE/DX = 0.0 ! ! A51 A(2,10,5) 48.4029 -DE/DX = 0.0 ! ! A52 A(2,10,11) 81.9326 -DE/DX = 0.0 ! ! A53 A(2,10,18) 123.0948 -DE/DX = 0.0 ! ! A54 A(5,10,11) 86.8097 -DE/DX = 0.0 ! ! A55 A(5,10,12) 124.8108 -DE/DX = 0.0 ! ! A56 A(11,10,12) 120.0595 -DE/DX = 0.0 ! ! A57 A(11,10,18) 115.9958 -DE/DX = 0.0 ! ! A58 A(12,10,18) 119.5972 -DE/DX = 0.0 ! ! A59 A(1,12,13) 112.6539 -DE/DX = 0.0 ! ! A60 A(1,12,14) 89.7522 -DE/DX = 0.0 ! ! A61 A(2,12,13) 90.4463 -DE/DX = 0.0 ! ! A62 A(2,12,14) 102.9847 -DE/DX = 0.0 ! ! A63 A(10,12,13) 120.086 -DE/DX = 0.0 ! ! A64 A(10,12,14) 118.9946 -DE/DX = 0.0 ! ! A65 A(13,12,14) 119.372 -DE/DX = 0.0 ! ! A66 A(3,14,12) 89.7329 -DE/DX = 0.0 ! ! A67 A(3,14,15) 112.6583 -DE/DX = 0.0 ! ! A68 A(4,14,12) 102.9582 -DE/DX = 0.0 ! ! A69 A(4,14,15) 90.4497 -DE/DX = 0.0 ! ! A70 A(12,14,15) 119.37 -DE/DX = 0.0 ! ! A71 A(12,14,16) 118.9891 -DE/DX = 0.0 ! ! A72 A(15,14,16) 120.0898 -DE/DX = 0.0 ! ! A73 A(4,16,6) 48.4075 -DE/DX = 0.0 ! ! A74 A(4,16,17) 81.9913 -DE/DX = 0.0 ! ! A75 A(4,16,19) 123.1004 -DE/DX = 0.0 ! ! A76 A(6,16,14) 124.8123 -DE/DX = 0.0 ! ! A77 A(6,16,17) 86.8393 -DE/DX = 0.0 ! ! A78 A(14,16,17) 120.061 -DE/DX = 0.0 ! ! A79 A(14,16,19) 119.5951 -DE/DX = 0.0 ! ! A80 A(17,16,19) 115.9766 -DE/DX = 0.0 ! ! A81 A(1,18,19) 88.1702 -DE/DX = 0.0 ! ! A82 A(1,18,20) 155.7757 -DE/DX = 0.0 ! ! A83 A(1,18,21) 82.4654 -DE/DX = 0.0 ! ! A84 A(5,18,19) 97.1911 -DE/DX = 0.0 ! ! A85 A(5,18,20) 152.3939 -DE/DX = 0.0 ! ! A86 A(10,18,19) 112.5892 -DE/DX = 0.0 ! ! A87 A(10,18,20) 105.9773 -DE/DX = 0.0 ! ! A88 A(10,18,21) 111.4382 -DE/DX = 0.0 ! ! A89 A(19,18,20) 108.5113 -DE/DX = 0.0 ! ! A90 A(19,18,21) 111.6727 -DE/DX = 0.0 ! ! A91 A(20,18,21) 106.2393 -DE/DX = 0.0 ! ! A92 A(3,19,18) 88.1677 -DE/DX = 0.0 ! ! A93 A(3,19,22) 155.7745 -DE/DX = 0.0 ! ! A94 A(3,19,23) 82.4433 -DE/DX = 0.0 ! ! A95 A(6,19,18) 97.1952 -DE/DX = 0.0 ! ! A96 A(6,19,22) 152.3829 -DE/DX = 0.0 ! ! A97 A(16,19,18) 112.5896 -DE/DX = 0.0 ! ! A98 A(16,19,22) 105.9752 -DE/DX = 0.0 ! ! A99 A(16,19,23) 111.4166 -DE/DX = 0.0 ! ! A100 A(18,19,22) 108.5196 -DE/DX = 0.0 ! ! A101 A(18,19,23) 111.6776 -DE/DX = 0.0 ! ! A102 A(22,19,23) 106.2506 -DE/DX = 0.0 ! ! A103 A(7,21,9) 50.1637 -DE/DX = 0.0 ! ! A104 A(7,21,18) 109.59 -DE/DX = 0.0 ! ! A105 A(9,21,18) 123.7381 -DE/DX = 0.0 ! ! A106 A(7,23,8) 50.1623 -DE/DX = 0.0 ! ! A107 A(7,23,19) 109.6132 -DE/DX = 0.0 ! ! A108 A(8,23,19) 123.7613 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0582 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 152.9422 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -79.0798 -DE/DX = 0.0 ! ! D4 D(2,1,3,16) -104.1696 -DE/DX = 0.0 ! ! D5 D(2,1,3,17) -103.6618 -DE/DX = 0.0 ! ! D6 D(2,1,3,19) -131.5842 -DE/DX = 0.0 ! ! D7 D(5,1,3,4) -153.0008 -DE/DX = 0.0 ! ! D8 D(5,1,3,6) -0.0003 -DE/DX = 0.0 ! ! D9 D(5,1,3,14) 127.9776 -DE/DX = 0.0 ! ! D10 D(5,1,3,16) 102.8879 -DE/DX = 0.0 ! ! D11 D(5,1,3,17) 103.3956 -DE/DX = 0.0 ! ! D12 D(5,1,3,19) 75.4733 -DE/DX = 0.0 ! ! D13 D(10,1,3,4) 104.1 -DE/DX = 0.0 ! ! D14 D(10,1,3,6) -102.8995 -DE/DX = 0.0 ! ! D15 D(10,1,3,14) 25.0784 -DE/DX = 0.0 ! ! D16 D(10,1,3,16) -0.0113 -DE/DX = 0.0 ! ! D17 D(10,1,3,17) 0.4964 -DE/DX = 0.0 ! ! D18 D(10,1,3,19) -27.4259 -DE/DX = 0.0 ! ! D19 D(11,1,3,4) 103.5756 -DE/DX = 0.0 ! ! D20 D(11,1,3,6) -103.4239 -DE/DX = 0.0 ! ! D21 D(11,1,3,14) 24.554 -DE/DX = 0.0 ! ! D22 D(11,1,3,16) -0.5357 -DE/DX = 0.0 ! ! D23 D(11,1,3,17) -0.028 -DE/DX = 0.0 ! ! D24 D(11,1,3,19) -27.9503 -DE/DX = 0.0 ! ! D25 D(12,1,3,4) 79.0134 -DE/DX = 0.0 ! ! D26 D(12,1,3,6) -127.9861 -DE/DX = 0.0 ! ! D27 D(12,1,3,14) -0.0082 -DE/DX = 0.0 ! ! D28 D(12,1,3,16) -25.0979 -DE/DX = 0.0 ! ! D29 D(12,1,3,17) -24.5902 -DE/DX = 0.0 ! ! D30 D(12,1,3,19) -52.5125 -DE/DX = 0.0 ! ! D31 D(18,1,3,4) 131.5234 -DE/DX = 0.0 ! ! D32 D(18,1,3,6) -75.4762 -DE/DX = 0.0 ! ! D33 D(18,1,3,14) 52.5018 -DE/DX = 0.0 ! ! D34 D(18,1,3,16) 27.412 -DE/DX = 0.0 ! ! D35 D(18,1,3,17) 27.9198 -DE/DX = 0.0 ! ! D36 D(18,1,3,19) -0.0026 -DE/DX = 0.0 ! ! D37 D(2,1,5,7) -159.1712 -DE/DX = 0.0 ! ! D38 D(2,1,5,9) 21.9932 -DE/DX = 0.0 ! ! D39 D(2,1,5,21) 115.8573 -DE/DX = 0.0 ! ! D40 D(3,1,5,7) -4.0351 -DE/DX = 0.0 ! ! D41 D(3,1,5,9) 177.1293 -DE/DX = 0.0 ! ! D42 D(3,1,5,21) -89.0066 -DE/DX = 0.0 ! ! D43 D(11,1,5,7) 128.8648 -DE/DX = 0.0 ! ! D44 D(11,1,5,9) -49.9708 -DE/DX = 0.0 ! ! D45 D(11,1,5,21) 43.8933 -DE/DX = 0.0 ! ! D46 D(12,1,5,7) 99.8318 -DE/DX = 0.0 ! ! D47 D(12,1,5,9) -79.0038 -DE/DX = 0.0 ! ! D48 D(12,1,5,21) 14.8603 -DE/DX = 0.0 ! ! D49 D(3,1,12,13) -121.9679 -DE/DX = 0.0 ! ! D50 D(3,1,12,14) 0.016 -DE/DX = 0.0 ! ! D51 D(5,1,12,13) 125.4469 -DE/DX = 0.0 ! ! D52 D(5,1,12,14) -112.5691 -DE/DX = 0.0 ! ! D53 D(11,1,12,13) 83.5489 -DE/DX = 0.0 ! ! D54 D(11,1,12,14) -154.4671 -DE/DX = 0.0 ! ! D55 D(18,1,12,13) 145.9096 -DE/DX = 0.0 ! ! D56 D(18,1,12,14) -92.1064 -DE/DX = 0.0 ! ! D57 D(2,1,18,19) 135.596 -DE/DX = 0.0 ! ! D58 D(2,1,18,20) 0.9137 -DE/DX = 0.0 ! ! D59 D(2,1,18,21) -112.26 -DE/DX = 0.0 ! ! D60 D(3,1,18,19) 0.0048 -DE/DX = 0.0 ! ! D61 D(3,1,18,20) -134.6774 -DE/DX = 0.0 ! ! D62 D(3,1,18,21) 112.1488 -DE/DX = 0.0 ! ! D63 D(11,1,18,19) 151.0225 -DE/DX = 0.0 ! ! D64 D(11,1,18,20) 16.3403 -DE/DX = 0.0 ! ! D65 D(11,1,18,21) -96.8335 -DE/DX = 0.0 ! ! D66 D(12,1,18,19) 88.9189 -DE/DX = 0.0 ! ! D67 D(12,1,18,20) -45.7633 -DE/DX = 0.0 ! ! D68 D(12,1,18,21) -158.9371 -DE/DX = 0.0 ! ! D69 D(1,2,10,12) -108.9731 -DE/DX = 0.0 ! ! D70 D(1,3,6,7) 4.0352 -DE/DX = 0.0 ! ! D71 D(1,3,6,8) -177.1213 -DE/DX = 0.0 ! ! D72 D(1,3,6,23) 88.9806 -DE/DX = 0.0 ! ! D73 D(4,3,6,7) 159.2177 -DE/DX = 0.0 ! ! D74 D(4,3,6,8) -21.9388 -DE/DX = 0.0 ! ! D75 D(4,3,6,23) -115.8369 -DE/DX = 0.0 ! ! D76 D(14,3,6,7) -99.824 -DE/DX = 0.0 ! ! D77 D(14,3,6,8) 79.0195 -DE/DX = 0.0 ! ! D78 D(14,3,6,23) -14.8786 -DE/DX = 0.0 ! ! D79 D(17,3,6,7) -128.831 -DE/DX = 0.0 ! ! D80 D(17,3,6,8) 50.0125 -DE/DX = 0.0 ! ! D81 D(17,3,6,23) -43.8856 -DE/DX = 0.0 ! ! D82 D(1,3,14,12) 0.016 -DE/DX = 0.0 ! ! D83 D(1,3,14,15) 121.9895 -DE/DX = 0.0 ! ! D84 D(6,3,14,12) 112.5969 -DE/DX = 0.0 ! ! D85 D(6,3,14,15) -125.4297 -DE/DX = 0.0 ! ! D86 D(17,3,14,12) 154.4619 -DE/DX = 0.0 ! ! D87 D(17,3,14,15) -83.5647 -DE/DX = 0.0 ! ! D88 D(19,3,14,12) 92.1138 -DE/DX = 0.0 ! ! D89 D(19,3,14,15) -145.9128 -DE/DX = 0.0 ! ! D90 D(1,3,19,18) 0.0048 -DE/DX = 0.0 ! ! D91 D(1,3,19,22) 134.7039 -DE/DX = 0.0 ! ! D92 D(1,3,19,23) -112.1466 -DE/DX = 0.0 ! ! D93 D(4,3,19,18) -135.5513 -DE/DX = 0.0 ! ! D94 D(4,3,19,22) -0.8523 -DE/DX = 0.0 ! ! D95 D(4,3,19,23) 112.2973 -DE/DX = 0.0 ! ! D96 D(14,3,19,18) -88.9212 -DE/DX = 0.0 ! ! D97 D(14,3,19,22) 45.7779 -DE/DX = 0.0 ! ! D98 D(14,3,19,23) 158.9274 -DE/DX = 0.0 ! ! D99 D(17,3,19,18) -151.0184 -DE/DX = 0.0 ! ! D100 D(17,3,19,22) -16.3193 -DE/DX = 0.0 ! ! D101 D(17,3,19,23) 96.8303 -DE/DX = 0.0 ! ! D102 D(3,4,14,16) -61.2125 -DE/DX = 0.0 ! ! D103 D(1,5,7,6) 6.717 -DE/DX = 0.0 ! ! D104 D(1,5,7,23) -62.4813 -DE/DX = 0.0 ! ! D105 D(9,5,7,6) -174.3203 -DE/DX = 0.0 ! ! D106 D(9,5,7,23) 116.4813 -DE/DX = 0.0 ! ! D107 D(10,5,7,6) 62.334 -DE/DX = 0.0 ! ! D108 D(10,5,7,23) -6.8644 -DE/DX = 0.0 ! ! D109 D(18,5,7,6) 80.2978 -DE/DX = 0.0 ! ! D110 D(18,5,7,23) 11.0994 -DE/DX = 0.0 ! ! D111 D(7,5,10,2) -123.1774 -DE/DX = 0.0 ! ! D112 D(7,5,10,11) 154.7818 -DE/DX = 0.0 ! ! D113 D(7,5,10,12) -80.3095 -DE/DX = 0.0 ! ! D114 D(9,5,10,2) 103.227 -DE/DX = 0.0 ! ! D115 D(9,5,10,11) 21.1862 -DE/DX = 0.0 ! ! D116 D(9,5,10,12) 146.0949 -DE/DX = 0.0 ! ! D117 D(21,5,10,2) -179.6871 -DE/DX = 0.0 ! ! D118 D(21,5,10,11) 98.2722 -DE/DX = 0.0 ! ! D119 D(21,5,10,12) -136.8192 -DE/DX = 0.0 ! ! D120 D(7,5,18,19) -34.6326 -DE/DX = 0.0 ! ! D121 D(7,5,18,20) 124.0944 -DE/DX = 0.0 ! ! D122 D(9,5,18,19) -157.4047 -DE/DX = 0.0 ! ! D123 D(9,5,18,20) 1.3223 -DE/DX = 0.0 ! ! D124 D(3,6,7,5) -6.717 -DE/DX = 0.0 ! ! D125 D(3,6,7,21) 62.4693 -DE/DX = 0.0 ! ! D126 D(8,6,7,5) 174.3129 -DE/DX = 0.0 ! ! D127 D(8,6,7,21) -116.5008 -DE/DX = 0.0 ! ! D128 D(16,6,7,5) -62.3373 -DE/DX = 0.0 ! ! D129 D(16,6,7,21) 6.849 -DE/DX = 0.0 ! ! D130 D(19,6,7,5) -80.2897 -DE/DX = 0.0 ! ! D131 D(19,6,7,21) -11.1034 -DE/DX = 0.0 ! ! D132 D(7,6,16,4) 123.1786 -DE/DX = 0.0 ! ! D133 D(7,6,16,14) 80.3368 -DE/DX = 0.0 ! ! D134 D(7,6,16,17) -154.728 -DE/DX = 0.0 ! ! D135 D(8,6,16,4) -103.2337 -DE/DX = 0.0 ! ! D136 D(8,6,16,14) -146.0755 -DE/DX = 0.0 ! ! D137 D(8,6,16,17) -21.1403 -DE/DX = 0.0 ! ! D138 D(23,6,16,4) 179.6633 -DE/DX = 0.0 ! ! D139 D(23,6,16,14) 136.8215 -DE/DX = 0.0 ! ! D140 D(23,6,16,17) -98.2434 -DE/DX = 0.0 ! ! D141 D(7,6,19,18) 34.6492 -DE/DX = 0.0 ! ! D142 D(7,6,19,22) -124.0905 -DE/DX = 0.0 ! ! D143 D(8,6,19,18) 157.4092 -DE/DX = 0.0 ! ! D144 D(8,6,19,22) -1.3305 -DE/DX = 0.0 ! ! D145 D(6,7,21,9) -133.6484 -DE/DX = 0.0 ! ! D146 D(6,7,21,18) -15.5601 -DE/DX = 0.0 ! ! D147 D(23,7,21,9) -170.2711 -DE/DX = 0.0 ! ! D148 D(23,7,21,18) -52.1828 -DE/DX = 0.0 ! ! D149 D(5,7,23,8) 133.6559 -DE/DX = 0.0 ! ! D150 D(5,7,23,19) 15.5548 -DE/DX = 0.0 ! ! D151 D(21,7,23,8) 170.2758 -DE/DX = 0.0 ! ! D152 D(21,7,23,19) 52.1748 -DE/DX = 0.0 ! ! D153 D(5,10,12,13) -105.2275 -DE/DX = 0.0 ! ! D154 D(5,10,12,14) 60.5016 -DE/DX = 0.0 ! ! D155 D(11,10,12,13) 3.6822 -DE/DX = 0.0 ! ! D156 D(11,10,12,14) 169.4114 -DE/DX = 0.0 ! ! D157 D(18,10,12,13) 159.3456 -DE/DX = 0.0 ! ! D158 D(18,10,12,14) -34.9253 -DE/DX = 0.0 ! ! D159 D(2,10,18,19) -72.9717 -DE/DX = 0.0 ! ! D160 D(2,10,18,20) 168.5512 -DE/DX = 0.0 ! ! D161 D(2,10,18,21) 53.4046 -DE/DX = 0.0 ! ! D162 D(11,10,18,19) -170.5255 -DE/DX = 0.0 ! ! D163 D(11,10,18,20) 70.9974 -DE/DX = 0.0 ! ! D164 D(11,10,18,21) -44.1492 -DE/DX = 0.0 ! ! D165 D(12,10,18,19) 32.854 -DE/DX = 0.0 ! ! D166 D(12,10,18,20) -85.6231 -DE/DX = 0.0 ! ! D167 D(12,10,18,21) 159.2303 -DE/DX = 0.0 ! ! D168 D(1,12,14,3) -0.0081 -DE/DX = 0.0 ! ! D169 D(1,12,14,4) -18.101 -DE/DX = 0.0 ! ! D170 D(1,12,14,15) -116.0758 -DE/DX = 0.0 ! ! D171 D(1,12,14,16) 49.7411 -DE/DX = 0.0 ! ! D172 D(2,12,14,3) 18.0797 -DE/DX = 0.0 ! ! D173 D(2,12,14,4) -0.0132 -DE/DX = 0.0 ! ! D174 D(2,12,14,15) -97.988 -DE/DX = 0.0 ! ! D175 D(2,12,14,16) 67.8288 -DE/DX = 0.0 ! ! D176 D(10,12,14,3) -49.7655 -DE/DX = 0.0 ! ! D177 D(10,12,14,4) -67.8584 -DE/DX = 0.0 ! ! D178 D(10,12,14,15) -165.8332 -DE/DX = 0.0 ! ! D179 D(10,12,14,16) -0.0164 -DE/DX = 0.0 ! ! D180 D(13,12,14,3) 116.067 -DE/DX = 0.0 ! ! D181 D(13,12,14,4) 97.9741 -DE/DX = 0.0 ! ! D182 D(13,12,14,15) -0.0007 -DE/DX = 0.0 ! ! D183 D(13,12,14,16) 165.8161 -DE/DX = 0.0 ! ! D184 D(12,14,16,6) -60.49 -DE/DX = 0.0 ! ! D185 D(12,14,16,17) -169.4464 -DE/DX = 0.0 ! ! D186 D(12,14,16,19) 34.9478 -DE/DX = 0.0 ! ! D187 D(15,14,16,6) 105.2225 -DE/DX = 0.0 ! ! D188 D(15,14,16,17) -3.7339 -DE/DX = 0.0 ! ! D189 D(15,14,16,19) -159.3397 -DE/DX = 0.0 ! ! D190 D(4,16,19,18) 72.9513 -DE/DX = 0.0 ! ! D191 D(4,16,19,22) -168.5625 -DE/DX = 0.0 ! ! D192 D(4,16,19,23) -53.4146 -DE/DX = 0.0 ! ! D193 D(14,16,19,18) -32.8578 -DE/DX = 0.0 ! ! D194 D(14,16,19,22) 85.6284 -DE/DX = 0.0 ! ! D195 D(14,16,19,23) -159.2237 -DE/DX = 0.0 ! ! D196 D(17,16,19,18) 170.5723 -DE/DX = 0.0 ! ! D197 D(17,16,19,22) -70.9415 -DE/DX = 0.0 ! ! D198 D(17,16,19,23) 44.2064 -DE/DX = 0.0 ! ! D199 D(1,18,19,3) -0.0023 -DE/DX = 0.0 ! ! D200 D(1,18,19,6) 28.1228 -DE/DX = 0.0 ! ! D201 D(1,18,19,16) -45.1043 -DE/DX = 0.0 ! ! D202 D(1,18,19,22) -162.088 -DE/DX = 0.0 ! ! D203 D(1,18,19,23) 81.1212 -DE/DX = 0.0 ! ! D204 D(5,18,19,3) -28.1326 -DE/DX = 0.0 ! ! D205 D(5,18,19,6) -0.0075 -DE/DX = 0.0 ! ! D206 D(5,18,19,16) -73.2346 -DE/DX = 0.0 ! ! D207 D(5,18,19,22) 169.7817 -DE/DX = 0.0 ! ! D208 D(5,18,19,23) 52.9909 -DE/DX = 0.0 ! ! D209 D(10,18,19,3) 45.0991 -DE/DX = 0.0 ! ! D210 D(10,18,19,6) 73.2242 -DE/DX = 0.0 ! ! D211 D(10,18,19,16) -0.0029 -DE/DX = 0.0 ! ! D212 D(10,18,19,22) -116.9866 -DE/DX = 0.0 ! ! D213 D(10,18,19,23) 126.2226 -DE/DX = 0.0 ! ! D214 D(20,18,19,3) 162.0797 -DE/DX = 0.0 ! ! D215 D(20,18,19,6) -169.7952 -DE/DX = 0.0 ! ! D216 D(20,18,19,16) 116.9777 -DE/DX = 0.0 ! ! D217 D(20,18,19,22) -0.006 -DE/DX = 0.0 ! ! D218 D(20,18,19,23) -116.7968 -DE/DX = 0.0 ! ! D219 D(21,18,19,3) -81.1512 -DE/DX = 0.0 ! ! D220 D(21,18,19,6) -53.0261 -DE/DX = 0.0 ! ! D221 D(21,18,19,16) -126.2532 -DE/DX = 0.0 ! ! D222 D(21,18,19,22) 116.7631 -DE/DX = 0.0 ! ! D223 D(21,18,19,23) -0.0277 -DE/DX = 0.0 ! ! D224 D(1,18,21,7) -35.3343 -DE/DX = 0.0 ! ! D225 D(1,18,21,9) 19.2171 -DE/DX = 0.0 ! ! D226 D(10,18,21,7) -77.2158 -DE/DX = 0.0 ! ! D227 D(10,18,21,9) -22.6644 -DE/DX = 0.0 ! ! D228 D(19,18,21,7) 49.6619 -DE/DX = 0.0 ! ! D229 D(19,18,21,9) 104.2133 -DE/DX = 0.0 ! ! D230 D(20,18,21,7) 167.7995 -DE/DX = 0.0 ! ! D231 D(20,18,21,9) -137.6491 -DE/DX = 0.0 ! ! D232 D(3,19,23,7) 35.3424 -DE/DX = 0.0 ! ! D233 D(3,19,23,8) -19.2196 -DE/DX = 0.0 ! ! D234 D(16,19,23,7) 77.2239 -DE/DX = 0.0 ! ! D235 D(16,19,23,8) 22.6619 -DE/DX = 0.0 ! ! D236 D(18,19,23,7) -49.6411 -DE/DX = 0.0 ! ! D237 D(18,19,23,8) -104.2031 -DE/DX = 0.0 ! ! D238 D(22,19,23,7) -167.7983 -DE/DX = 0.0 ! ! 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34,-0.00005882,-0.00001849,-0.00000626,0.00002091,0.00004815,-0.000004 04,-0.00009397,0.00001320,0.00001427,-0.00000467,0.00000058,0.00000159 ,0.00000913,0.00001402,0.00000005,0.00007254,-0.00000273,-0.00000654,- 0.00000575,0.00000113,-0.00001203,0.00002215|||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 4 minutes 12.0 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 16:44:54 2012.