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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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Dec-2012 ****************************************** %mem=750MB %chk=H:\Labs\3rdyearlab\DielsAlder\maleicadduct_freq.chk ----------------------------------------- # freq=modredundant am1 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=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- Maleicadduct_freq ----------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.40169 0.76151 -0.51521 C -2.40156 -0.76159 -0.51601 C -1.30338 -1.35764 0.29661 C -0.84575 -0.69938 1.43575 C -0.84571 0.69782 1.43625 C -1.30322 1.35689 0.29745 H -2.35281 1.14504 -1.56899 H -2.35201 -1.14404 -1.57019 H -1.15378 -2.44471 0.19133 H -0.34855 -1.25548 2.24498 H -0.34844 1.25333 2.24586 H -1.15291 2.44392 0.19257 H -3.37615 -1.13035 -0.08895 H -3.37608 1.12952 -0.08704 C 1.46613 1.14 -0.2435 C 0.27691 0.70384 -1.02668 C 0.27756 -0.70466 -1.0263 C 1.46744 -1.13919 -0.2432 H -0.1428 1.34815 -1.80337 H -0.14174 -1.34985 -1.80245 O 1.95064 -2.21872 0.05808 O 1.94778 2.22026 0.05789 O 2.15468 0.00084 0.21845 The following ModRedundant input section has been read: B 6 16 D B 3 17 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5231 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4905 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1225 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1261 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.7276 calculate D2E/DX2 analytically ! ! R6 R(1,19) 2.6657 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(2,8) 1.1225 calculate D2E/DX2 analytically ! ! R9 R(2,13) 1.1261 calculate D2E/DX2 analytically ! ! R10 R(2,17) 2.7279 calculate D2E/DX2 analytically ! ! R11 R(2,20) 2.666 calculate D2E/DX2 analytically ! ! R12 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R13 R(3,9) 1.1024 calculate D2E/DX2 analytically ! ! R14 R(3,17) 2.1624 calculate D2E/DX2 analytically ! ! R15 R(3,20) 2.3991 calculate D2E/DX2 analytically ! ! R16 R(4,5) 1.3972 calculate D2E/DX2 analytically ! ! R17 R(4,10) 1.1006 calculate D2E/DX2 analytically ! ! R18 R(4,17) 2.7062 calculate D2E/DX2 analytically ! ! R19 R(5,6) 1.393 calculate D2E/DX2 analytically ! ! R20 R(5,11) 1.1006 calculate D2E/DX2 analytically ! ! R21 R(5,16) 2.7067 calculate D2E/DX2 analytically ! ! R22 R(6,12) 1.1024 calculate D2E/DX2 analytically ! ! R23 R(6,16) 2.1625 calculate D2E/DX2 analytically ! ! R24 R(6,19) 2.4 calculate D2E/DX2 analytically ! ! R25 R(7,16) 2.7211 calculate D2E/DX2 analytically ! ! R26 R(8,17) 2.7209 calculate D2E/DX2 analytically ! ! R27 R(9,17) 2.5611 calculate D2E/DX2 analytically ! ! R28 R(12,16) 2.561 calculate D2E/DX2 analytically ! ! R29 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R30 R(15,22) 1.2206 calculate D2E/DX2 analytically ! ! R31 R(15,23) 1.409 calculate D2E/DX2 analytically ! ! R32 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R33 R(16,19) 1.0929 calculate D2E/DX2 analytically ! ! R34 R(17,18) 1.4893 calculate D2E/DX2 analytically ! ! R35 R(17,20) 1.0929 calculate D2E/DX2 analytically ! ! R36 R(18,21) 1.2205 calculate D2E/DX2 analytically ! ! R37 R(18,23) 1.4089 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5583 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.9495 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.0906 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 88.778 calculate D2E/DX2 analytically ! ! A5 A(2,1,19) 102.6939 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 110.0769 calculate D2E/DX2 analytically ! ! A7 A(6,1,14) 107.4477 calculate D2E/DX2 analytically ! ! A8 A(7,1,14) 106.437 calculate D2E/DX2 analytically ! ! A9 A(7,1,19) 55.5452 calculate D2E/DX2 analytically ! ! A10 A(14,1,16) 158.1107 calculate D2E/DX2 analytically ! ! A11 A(14,1,19) 147.6727 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 113.558 calculate D2E/DX2 analytically ! ! A13 A(1,2,8) 109.9502 calculate D2E/DX2 analytically ! ! A14 A(1,2,13) 109.0978 calculate D2E/DX2 analytically ! ! A15 A(1,2,17) 88.8146 calculate D2E/DX2 analytically ! ! A16 A(1,2,20) 102.7663 calculate D2E/DX2 analytically ! ! A17 A(3,2,8) 110.0742 calculate D2E/DX2 analytically ! ! A18 A(3,2,13) 107.4536 calculate D2E/DX2 analytically ! ! A19 A(8,2,13) 106.4257 calculate D2E/DX2 analytically ! ! A20 A(8,2,20) 55.5453 calculate D2E/DX2 analytically ! ! A21 A(13,2,17) 158.0842 calculate D2E/DX2 analytically ! ! A22 A(13,2,20) 147.5965 calculate D2E/DX2 analytically ! ! A23 A(2,3,4) 119.929 calculate D2E/DX2 analytically ! ! A24 A(2,3,9) 116.2494 calculate D2E/DX2 analytically ! ! A25 A(4,3,9) 119.968 calculate D2E/DX2 analytically ! ! A26 A(4,3,20) 123.7038 calculate D2E/DX2 analytically ! ! A27 A(9,3,20) 81.6007 calculate D2E/DX2 analytically ! ! A28 A(3,4,5) 118.22 calculate D2E/DX2 analytically ! ! A29 A(3,4,10) 120.7259 calculate D2E/DX2 analytically ! ! A30 A(5,4,10) 120.3309 calculate D2E/DX2 analytically ! ! A31 A(5,4,17) 90.1297 calculate D2E/DX2 analytically ! ! A32 A(10,4,17) 118.7134 calculate D2E/DX2 analytically ! ! A33 A(4,5,6) 118.2173 calculate D2E/DX2 analytically ! ! A34 A(4,5,11) 120.332 calculate D2E/DX2 analytically ! ! A35 A(4,5,16) 90.1094 calculate D2E/DX2 analytically ! ! A36 A(6,5,11) 120.7262 calculate D2E/DX2 analytically ! ! A37 A(11,5,16) 118.7398 calculate D2E/DX2 analytically ! ! A38 A(1,6,5) 119.9191 calculate D2E/DX2 analytically ! ! A39 A(1,6,12) 116.2646 calculate D2E/DX2 analytically ! ! A40 A(5,6,12) 119.969 calculate D2E/DX2 analytically ! ! A41 A(5,6,19) 123.7147 calculate D2E/DX2 analytically ! ! A42 A(12,6,19) 81.6271 calculate D2E/DX2 analytically ! ! A43 A(16,15,22) 134.7632 calculate D2E/DX2 analytically ! ! A44 A(16,15,23) 109.0177 calculate D2E/DX2 analytically ! ! A45 A(22,15,23) 116.217 calculate D2E/DX2 analytically ! ! A46 A(1,16,5) 54.6983 calculate D2E/DX2 analytically ! ! A47 A(1,16,12) 49.3144 calculate D2E/DX2 analytically ! ! A48 A(1,16,15) 132.7957 calculate D2E/DX2 analytically ! ! A49 A(1,16,17) 91.2347 calculate D2E/DX2 analytically ! ! A50 A(5,16,7) 77.3428 calculate D2E/DX2 analytically ! ! A51 A(5,16,12) 48.4522 calculate D2E/DX2 analytically ! ! A52 A(5,16,15) 81.5657 calculate D2E/DX2 analytically ! ! A53 A(5,16,17) 89.8695 calculate D2E/DX2 analytically ! ! A54 A(5,16,19) 119.2531 calculate D2E/DX2 analytically ! ! A55 A(6,16,7) 50.722 calculate D2E/DX2 analytically ! ! A56 A(6,16,15) 99.964 calculate D2E/DX2 analytically ! ! A57 A(6,16,17) 107.5873 calculate D2E/DX2 analytically ! ! A58 A(7,16,12) 56.3 calculate D2E/DX2 analytically ! ! A59 A(7,16,15) 146.0017 calculate D2E/DX2 analytically ! ! A60 A(7,16,17) 99.3605 calculate D2E/DX2 analytically ! ! A61 A(7,16,19) 52.5303 calculate D2E/DX2 analytically ! ! A62 A(12,16,15) 89.7975 calculate D2E/DX2 analytically ! ! A63 A(12,16,17) 132.8107 calculate D2E/DX2 analytically ! ! A64 A(12,16,19) 73.9412 calculate D2E/DX2 analytically ! ! A65 A(15,16,17) 106.9996 calculate D2E/DX2 analytically ! ! A66 A(15,16,19) 120.5114 calculate D2E/DX2 analytically ! ! A67 A(17,16,19) 126.1489 calculate D2E/DX2 analytically ! ! A68 A(2,17,4) 54.7029 calculate D2E/DX2 analytically ! ! A69 A(2,17,9) 49.3067 calculate D2E/DX2 analytically ! ! A70 A(2,17,16) 91.1728 calculate D2E/DX2 analytically ! ! A71 A(2,17,18) 132.8621 calculate D2E/DX2 analytically ! ! A72 A(3,17,8) 50.7254 calculate D2E/DX2 analytically ! ! A73 A(3,17,16) 107.5659 calculate D2E/DX2 analytically ! ! A74 A(3,17,18) 100.0398 calculate D2E/DX2 analytically ! ! A75 A(4,17,8) 77.3511 calculate D2E/DX2 analytically ! ! A76 A(4,17,9) 48.4556 calculate D2E/DX2 analytically ! ! A77 A(4,17,16) 89.8914 calculate D2E/DX2 analytically ! ! A78 A(4,17,18) 81.5942 calculate D2E/DX2 analytically ! ! A79 A(4,17,20) 119.2085 calculate D2E/DX2 analytically ! ! A80 A(8,17,9) 56.3036 calculate D2E/DX2 analytically ! ! A81 A(8,17,16) 99.2639 calculate D2E/DX2 analytically ! ! A82 A(8,17,18) 146.1128 calculate D2E/DX2 analytically ! ! A83 A(8,17,20) 52.5516 calculate D2E/DX2 analytically ! ! A84 A(9,17,16) 132.7883 calculate D2E/DX2 analytically ! ! A85 A(9,17,18) 89.9019 calculate D2E/DX2 analytically ! ! A86 A(9,17,20) 73.8671 calculate D2E/DX2 analytically ! ! A87 A(16,17,18) 106.9952 calculate D2E/DX2 analytically ! ! A88 A(16,17,20) 126.1545 calculate D2E/DX2 analytically ! ! A89 A(18,17,20) 120.5109 calculate D2E/DX2 analytically ! ! A90 A(17,18,21) 134.7645 calculate D2E/DX2 analytically ! ! A91 A(17,18,23) 109.0212 calculate D2E/DX2 analytically ! ! A92 A(21,18,23) 116.212 calculate D2E/DX2 analytically ! ! A93 A(15,23,18) 107.9634 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0295 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -123.7928 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,13) 119.8462 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,17) -47.2673 calculate D2E/DX2 analytically ! ! D5 D(6,1,2,20) -66.1289 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,3) 123.8549 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,8) 0.0327 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,13) -116.3283 calculate D2E/DX2 analytically ! ! D9 D(7,1,2,17) 76.5582 calculate D2E/DX2 analytically ! ! D10 D(7,1,2,20) 57.6966 calculate D2E/DX2 analytically ! ! D11 D(14,1,2,3) -119.775 calculate D2E/DX2 analytically ! ! D12 D(14,1,2,8) 116.4028 calculate D2E/DX2 analytically ! ! D13 D(14,1,2,13) 0.0418 calculate D2E/DX2 analytically ! ! D14 D(14,1,2,17) -167.0717 calculate D2E/DX2 analytically ! ! D15 D(14,1,2,20) 174.0667 calculate D2E/DX2 analytically ! ! D16 D(16,1,2,3) 47.3219 calculate D2E/DX2 analytically ! ! D17 D(16,1,2,8) -76.5004 calculate D2E/DX2 analytically ! ! D18 D(16,1,2,13) 167.1386 calculate D2E/DX2 analytically ! ! D19 D(16,1,2,17) 0.0251 calculate D2E/DX2 analytically ! ! D20 D(16,1,2,20) -18.8364 calculate D2E/DX2 analytically ! ! D21 D(19,1,2,3) 66.2119 calculate D2E/DX2 analytically ! ! D22 D(19,1,2,8) -57.6104 calculate D2E/DX2 analytically ! ! D23 D(19,1,2,13) -173.9713 calculate D2E/DX2 analytically ! ! D24 D(19,1,2,17) 18.9152 calculate D2E/DX2 analytically ! ! D25 D(19,1,2,20) 0.0536 calculate D2E/DX2 analytically ! ! D26 D(2,1,6,5) -32.2298 calculate D2E/DX2 analytically ! ! D27 D(2,1,6,12) 169.8497 calculate D2E/DX2 analytically ! ! D28 D(7,1,6,5) -155.9859 calculate D2E/DX2 analytically ! ! D29 D(7,1,6,12) 46.0936 calculate D2E/DX2 analytically ! ! D30 D(14,1,6,5) 88.5039 calculate D2E/DX2 analytically ! ! D31 D(14,1,6,12) -69.4166 calculate D2E/DX2 analytically ! ! D32 D(2,1,16,5) -89.0144 calculate D2E/DX2 analytically ! ! D33 D(2,1,16,12) -151.435 calculate D2E/DX2 analytically ! ! D34 D(2,1,16,15) -114.7876 calculate D2E/DX2 analytically ! ! D35 D(2,1,16,17) -0.0487 calculate D2E/DX2 analytically ! ! D36 D(14,1,16,5) 56.5122 calculate D2E/DX2 analytically ! ! D37 D(14,1,16,12) -5.9085 calculate D2E/DX2 analytically ! ! D38 D(14,1,16,15) 30.7389 calculate D2E/DX2 analytically ! ! D39 D(14,1,16,17) 145.4778 calculate D2E/DX2 analytically ! ! D40 D(1,2,3,4) 32.1814 calculate D2E/DX2 analytically ! ! D41 D(1,2,3,9) -169.9156 calculate D2E/DX2 analytically ! ! D42 D(8,2,3,4) 155.9361 calculate D2E/DX2 analytically ! ! D43 D(8,2,3,9) -46.1608 calculate D2E/DX2 analytically ! ! D44 D(13,2,3,4) -88.5654 calculate D2E/DX2 analytically ! ! D45 D(13,2,3,9) 69.3377 calculate D2E/DX2 analytically ! ! D46 D(1,2,17,4) 88.9877 calculate D2E/DX2 analytically ! ! D47 D(1,2,17,9) 151.4129 calculate D2E/DX2 analytically ! ! D48 D(1,2,17,16) -0.0487 calculate D2E/DX2 analytically ! ! D49 D(1,2,17,18) 114.65 calculate D2E/DX2 analytically ! ! D50 D(13,2,17,4) -56.6355 calculate D2E/DX2 analytically ! ! D51 D(13,2,17,9) 5.7896 calculate D2E/DX2 analytically ! ! D52 D(13,2,17,16) -145.6719 calculate D2E/DX2 analytically ! ! D53 D(13,2,17,18) -30.9733 calculate D2E/DX2 analytically ! ! D54 D(2,3,4,5) -33.6599 calculate D2E/DX2 analytically ! ! D55 D(2,3,4,10) 156.051 calculate D2E/DX2 analytically ! ! D56 D(9,3,4,5) 169.2605 calculate D2E/DX2 analytically ! ! D57 D(9,3,4,10) -1.0286 calculate D2E/DX2 analytically ! ! D58 D(20,3,4,5) 68.7788 calculate D2E/DX2 analytically ! ! D59 D(20,3,4,10) -101.5103 calculate D2E/DX2 analytically ! ! D60 D(17,3,20,2) -115.2164 calculate D2E/DX2 analytically ! ! D61 D(3,4,5,6) -0.006 calculate D2E/DX2 analytically ! ! D62 D(3,4,5,11) -170.3262 calculate D2E/DX2 analytically ! ! D63 D(3,4,5,16) -46.3942 calculate D2E/DX2 analytically ! ! D64 D(10,4,5,6) 170.3229 calculate D2E/DX2 analytically ! ! D65 D(10,4,5,11) 0.0027 calculate D2E/DX2 analytically ! ! D66 D(10,4,5,16) 123.9347 calculate D2E/DX2 analytically ! ! D67 D(17,4,5,6) 46.4093 calculate D2E/DX2 analytically ! ! D68 D(17,4,5,11) -123.9109 calculate D2E/DX2 analytically ! ! D69 D(17,4,5,16) 0.0211 calculate D2E/DX2 analytically ! ! D70 D(5,4,17,2) -91.5545 calculate D2E/DX2 analytically ! ! D71 D(5,4,17,8) -99.5617 calculate D2E/DX2 analytically ! ! D72 D(5,4,17,9) -155.4479 calculate D2E/DX2 analytically ! ! D73 D(5,4,17,16) -0.0406 calculate D2E/DX2 analytically ! ! D74 D(5,4,17,18) 107.1617 calculate D2E/DX2 analytically ! ! D75 D(5,4,17,20) -132.4829 calculate D2E/DX2 analytically ! ! D76 D(10,4,17,2) 143.203 calculate D2E/DX2 analytically ! ! D77 D(10,4,17,8) 135.1958 calculate D2E/DX2 analytically ! ! D78 D(10,4,17,9) 79.3095 calculate D2E/DX2 analytically ! ! D79 D(10,4,17,16) -125.2831 calculate D2E/DX2 analytically ! ! D80 D(10,4,17,18) -18.0808 calculate D2E/DX2 analytically ! ! D81 D(10,4,17,20) 102.2746 calculate D2E/DX2 analytically ! ! D82 D(4,5,6,1) 33.6837 calculate D2E/DX2 analytically ! ! D83 D(4,5,6,12) -169.2156 calculate D2E/DX2 analytically ! ! D84 D(4,5,6,19) -68.6885 calculate D2E/DX2 analytically ! ! D85 D(11,5,6,1) -156.0359 calculate D2E/DX2 analytically ! ! D86 D(11,5,6,12) 1.0649 calculate D2E/DX2 analytically ! ! D87 D(11,5,6,19) 101.5919 calculate D2E/DX2 analytically ! ! D88 D(4,5,16,1) 91.5648 calculate D2E/DX2 analytically ! ! D89 D(4,5,16,7) 99.585 calculate D2E/DX2 analytically ! ! D90 D(4,5,16,12) 155.4729 calculate D2E/DX2 analytically ! ! D91 D(4,5,16,15) -107.2521 calculate D2E/DX2 analytically ! ! D92 D(4,5,16,17) -0.0406 calculate D2E/DX2 analytically ! ! D93 D(4,5,16,19) 132.401 calculate D2E/DX2 analytically ! ! D94 D(11,5,16,1) -143.1948 calculate D2E/DX2 analytically ! ! D95 D(11,5,16,7) -135.1746 calculate D2E/DX2 analytically ! ! D96 D(11,5,16,12) -79.2867 calculate D2E/DX2 analytically ! ! D97 D(11,5,16,15) 17.9883 calculate D2E/DX2 analytically ! ! D98 D(11,5,16,17) 125.1998 calculate D2E/DX2 analytically ! ! D99 D(11,5,16,19) -102.3586 calculate D2E/DX2 analytically ! ! D100 D(16,6,19,1) 115.2841 calculate D2E/DX2 analytically ! ! D101 D(22,15,16,1) -72.5884 calculate D2E/DX2 analytically ! ! D102 D(22,15,16,5) -93.6111 calculate D2E/DX2 analytically ! ! D103 D(22,15,16,6) -68.8806 calculate D2E/DX2 analytically ! ! D104 D(22,15,16,7) -41.6354 calculate D2E/DX2 analytically ! ! D105 D(22,15,16,12) -45.6763 calculate D2E/DX2 analytically ! ! D106 D(22,15,16,17) 179.1253 calculate D2E/DX2 analytically ! ! D107 D(22,15,16,19) 25.469 calculate D2E/DX2 analytically ! ! D108 D(23,15,16,1) 107.9792 calculate D2E/DX2 analytically ! ! D109 D(23,15,16,5) 86.9565 calculate D2E/DX2 analytically ! ! D110 D(23,15,16,6) 111.687 calculate D2E/DX2 analytically ! ! D111 D(23,15,16,7) 138.9322 calculate D2E/DX2 analytically ! ! D112 D(23,15,16,12) 134.8913 calculate D2E/DX2 analytically ! ! D113 D(23,15,16,17) -0.3071 calculate D2E/DX2 analytically ! ! D114 D(23,15,16,19) -153.9634 calculate D2E/DX2 analytically ! ! D115 D(16,15,23,18) 0.5164 calculate D2E/DX2 analytically ! ! D116 D(22,15,23,18) -179.0344 calculate D2E/DX2 analytically ! ! D117 D(1,16,17,2) 0.0272 calculate D2E/DX2 analytically ! ! D118 D(1,16,17,3) -29.102 calculate D2E/DX2 analytically ! ! D119 D(1,16,17,4) -54.6644 calculate D2E/DX2 analytically ! ! D120 D(1,16,17,8) 22.4985 calculate D2E/DX2 analytically ! ! D121 D(1,16,17,9) -29.55 calculate D2E/DX2 analytically ! ! D122 D(1,16,17,18) -135.8381 calculate D2E/DX2 analytically ! ! D123 D(1,16,17,20) 72.4199 calculate D2E/DX2 analytically ! ! D124 D(5,16,17,2) 54.7125 calculate D2E/DX2 analytically ! ! D125 D(5,16,17,3) 25.5833 calculate D2E/DX2 analytically ! ! D126 D(5,16,17,4) 0.0209 calculate D2E/DX2 analytically ! ! D127 D(5,16,17,8) 77.1839 calculate D2E/DX2 analytically ! ! D128 D(5,16,17,9) 25.1354 calculate D2E/DX2 analytically ! ! D129 D(5,16,17,18) -81.1528 calculate D2E/DX2 analytically ! ! D130 D(5,16,17,20) 127.1052 calculate D2E/DX2 analytically ! ! D131 D(6,16,17,2) 29.1881 calculate D2E/DX2 analytically ! ! D132 D(6,16,17,3) 0.0589 calculate D2E/DX2 analytically ! ! D133 D(6,16,17,4) -25.5035 calculate D2E/DX2 analytically ! ! D134 D(6,16,17,8) 51.6594 calculate D2E/DX2 analytically ! ! D135 D(6,16,17,9) -0.389 calculate D2E/DX2 analytically ! ! D136 D(6,16,17,18) -106.6772 calculate D2E/DX2 analytically ! ! D137 D(6,16,17,20) 101.5808 calculate D2E/DX2 analytically ! ! D138 D(7,16,17,2) -22.4344 calculate D2E/DX2 analytically ! ! D139 D(7,16,17,3) -51.5636 calculate D2E/DX2 analytically ! ! D140 D(7,16,17,4) -77.126 calculate D2E/DX2 analytically ! ! D141 D(7,16,17,8) 0.0369 calculate D2E/DX2 analytically ! ! D142 D(7,16,17,9) -52.0116 calculate D2E/DX2 analytically ! ! D143 D(7,16,17,18) -158.2997 calculate D2E/DX2 analytically ! ! D144 D(7,16,17,20) 49.9583 calculate D2E/DX2 analytically ! ! D145 D(12,16,17,2) 29.6984 calculate D2E/DX2 analytically ! ! D146 D(12,16,17,3) 0.5692 calculate D2E/DX2 analytically ! ! D147 D(12,16,17,4) -24.9932 calculate D2E/DX2 analytically ! ! D148 D(12,16,17,8) 52.1697 calculate D2E/DX2 analytically ! ! D149 D(12,16,17,9) 0.1212 calculate D2E/DX2 analytically ! ! D150 D(12,16,17,18) -106.1669 calculate D2E/DX2 analytically ! ! D151 D(12,16,17,20) 102.0911 calculate D2E/DX2 analytically ! ! D152 D(15,16,17,2) 135.8494 calculate D2E/DX2 analytically ! ! D153 D(15,16,17,3) 106.7202 calculate D2E/DX2 analytically ! ! D154 D(15,16,17,4) 81.1578 calculate D2E/DX2 analytically ! ! D155 D(15,16,17,8) 158.3208 calculate D2E/DX2 analytically ! ! D156 D(15,16,17,9) 106.2723 calculate D2E/DX2 analytically ! ! D157 D(15,16,17,18) -0.0159 calculate D2E/DX2 analytically ! ! D158 D(15,16,17,20) -151.7578 calculate D2E/DX2 analytically ! ! D159 D(19,16,17,2) -72.4092 calculate D2E/DX2 analytically ! ! D160 D(19,16,17,3) -101.5385 calculate D2E/DX2 analytically ! ! D161 D(19,16,17,4) -127.1008 calculate D2E/DX2 analytically ! ! D162 D(19,16,17,8) -49.9379 calculate D2E/DX2 analytically ! ! D163 D(19,16,17,9) -101.9864 calculate D2E/DX2 analytically ! ! D164 D(19,16,17,18) 151.7254 calculate D2E/DX2 analytically ! ! D165 D(19,16,17,20) -0.0165 calculate D2E/DX2 analytically ! ! D166 D(2,17,18,21) 72.6924 calculate D2E/DX2 analytically ! ! D167 D(2,17,18,23) -107.8964 calculate D2E/DX2 analytically ! ! D168 D(3,17,18,21) 68.923 calculate D2E/DX2 analytically ! ! D169 D(3,17,18,23) -111.6658 calculate D2E/DX2 analytically ! ! D170 D(4,17,18,21) 93.6264 calculate D2E/DX2 analytically ! ! D171 D(4,17,18,23) -86.9624 calculate D2E/DX2 analytically ! ! D172 D(8,17,18,21) 41.7251 calculate D2E/DX2 analytically ! ! D173 D(8,17,18,23) -138.8637 calculate D2E/DX2 analytically ! ! D174 D(9,17,18,21) 45.7051 calculate D2E/DX2 analytically ! ! D175 D(9,17,18,23) -134.8837 calculate D2E/DX2 analytically ! ! D176 D(16,17,18,21) -179.0772 calculate D2E/DX2 analytically ! ! D177 D(16,17,18,23) 0.334 calculate D2E/DX2 analytically ! ! D178 D(20,17,18,21) -25.4181 calculate D2E/DX2 analytically ! ! D179 D(20,17,18,23) 153.9931 calculate D2E/DX2 analytically ! ! D180 D(17,18,23,15) -0.5263 calculate D2E/DX2 analytically ! ! D181 D(21,18,23,15) 179.0077 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401687 0.761505 -0.515207 2 6 0 -2.401555 -0.761591 -0.516005 3 6 0 -1.303384 -1.357641 0.296606 4 6 0 -0.845747 -0.699382 1.435749 5 6 0 -0.845707 0.697815 1.436251 6 6 0 -1.303220 1.356892 0.297450 7 1 0 -2.352806 1.145040 -1.568990 8 1 0 -2.352005 -1.144040 -1.570193 9 1 0 -1.153777 -2.444714 0.191328 10 1 0 -0.348548 -1.255478 2.244976 11 1 0 -0.348435 1.253327 2.245858 12 1 0 -1.152908 2.443917 0.192568 13 1 0 -3.376154 -1.130354 -0.088950 14 1 0 -3.376082 1.129518 -0.087036 15 6 0 1.466134 1.140001 -0.243502 16 6 0 0.276910 0.703835 -1.026681 17 6 0 0.277562 -0.704656 -1.026302 18 6 0 1.467438 -1.139191 -0.243197 19 1 0 -0.142799 1.348146 -1.803367 20 1 0 -0.141738 -1.349850 -1.802453 21 8 0 1.950642 -2.218723 0.058079 22 8 0 1.947783 2.220256 0.057885 23 8 0 2.154675 0.000838 0.218446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523096 0.000000 3 C 2.521129 1.490501 0.000000 4 C 2.891603 2.496748 1.392976 0.000000 5 C 2.496661 2.891683 2.394401 1.397197 0.000000 6 C 1.490479 2.521115 2.714533 2.394425 1.393043 7 H 1.122474 2.178622 3.293197 3.834263 3.391582 8 H 2.178661 1.122513 2.151783 3.391492 3.834067 9 H 3.512309 2.211374 1.102358 2.165560 3.394146 10 H 3.987758 3.475885 2.172164 1.100590 2.171764 11 H 3.475804 3.987867 3.395389 2.171789 1.100607 12 H 2.211539 3.512332 3.805957 3.394138 2.165639 13 H 2.170348 1.126146 2.120540 2.985532 3.474421 14 H 1.126148 2.170256 3.260248 3.473664 2.984890 15 C 3.895783 4.318487 3.768310 3.398236 2.891662 16 C 2.727602 3.095551 2.915150 3.048432 2.706721 17 C 3.096647 2.727877 2.162375 2.706205 3.048414 18 C 4.319348 3.896936 2.831353 2.891905 3.397908 19 H 2.665723 3.348174 3.616369 3.895944 3.378185 20 H 3.349954 2.666040 2.399069 3.377083 3.895858 21 O 5.305957 4.625411 3.374469 3.467876 4.269089 22 O 4.623232 5.304479 4.840291 4.269263 3.467175 23 O 4.677317 4.677601 3.716147 3.312803 3.312268 6 7 8 9 10 6 C 0.000000 7 H 2.151769 0.000000 8 H 3.292826 2.289080 0.000000 9 H 3.806022 4.174054 2.496089 0.000000 10 H 3.395399 4.932127 4.310658 2.506022 0.000000 11 H 2.172242 4.310719 4.931927 4.306411 2.508805 12 H 1.102369 2.495981 4.173559 4.888631 4.306379 13 H 3.260790 2.900893 1.800875 2.597125 3.824822 14 H 2.120445 1.800978 2.901302 4.217969 4.504714 15 C 2.830016 4.042431 4.642751 4.461299 3.901783 16 C 2.162549 2.721060 3.259025 3.666575 3.864433 17 C 2.915677 3.261092 2.720937 2.561085 3.375897 18 C 3.768193 4.644319 4.043400 2.960400 3.082585 19 H 2.400018 2.231662 3.338555 4.403030 4.817704 20 H 3.617331 3.341826 2.231946 2.489601 4.053808 21 O 4.840448 5.699291 4.724297 3.115485 3.316117 22 O 3.372211 4.722063 5.697131 5.603519 4.705022 23 O 3.715126 4.982119 4.981982 4.114282 3.457062 11 12 13 14 15 11 H 0.000000 12 H 2.506129 0.000000 13 H 4.505591 4.218707 0.000000 14 H 3.824182 2.597754 2.259873 0.000000 15 C 3.082599 2.957995 5.350341 4.844755 0.000000 16 C 3.376760 2.561022 4.193860 3.795852 1.489249 17 C 3.864272 3.666797 3.795983 4.194703 2.329858 18 C 3.900889 4.460355 4.846055 5.350805 2.279192 19 H 4.055552 2.490942 4.420042 3.667112 2.250593 20 H 4.817476 4.404003 3.666840 4.421640 3.348871 21 O 4.703963 5.602707 5.438834 6.293311 3.406865 22 O 3.315840 3.111663 6.292253 5.436382 1.220562 23 O 3.456109 4.112105 5.653685 5.653009 1.408963 16 17 18 19 20 16 C 0.000000 17 C 1.408491 0.000000 18 C 2.329796 1.489255 0.000000 19 H 1.092947 2.234844 3.348707 0.000000 20 H 2.234885 1.092931 2.250579 2.697996 0.000000 21 O 3.538280 2.503493 1.220509 4.535420 2.931650 22 O 2.503524 3.538391 3.406944 2.931786 4.535704 23 O 2.360201 2.360227 1.408927 3.343853 3.343935 21 22 23 21 O 0.000000 22 O 4.438980 0.000000 23 O 2.234681 2.234816 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401687 0.761505 -0.515207 2 6 0 -2.401555 -0.761591 -0.516005 3 6 0 -1.303384 -1.357641 0.296606 4 6 0 -0.845747 -0.699382 1.435749 5 6 0 -0.845707 0.697815 1.436251 6 6 0 -1.303220 1.356892 0.297450 7 1 0 -2.352806 1.145040 -1.568990 8 1 0 -2.352005 -1.144040 -1.570193 9 1 0 -1.153777 -2.444714 0.191328 10 1 0 -0.348548 -1.255478 2.244976 11 1 0 -0.348435 1.253327 2.245858 12 1 0 -1.152908 2.443917 0.192568 13 1 0 -3.376154 -1.130354 -0.088950 14 1 0 -3.376082 1.129518 -0.087036 15 6 0 1.466134 1.140001 -0.243502 16 6 0 0.276910 0.703835 -1.026681 17 6 0 0.277562 -0.704656 -1.026302 18 6 0 1.467438 -1.139191 -0.243197 19 1 0 -0.142799 1.348146 -1.803367 20 1 0 -0.141738 -1.349850 -1.802453 21 8 0 1.950642 -2.218723 0.058079 22 8 0 1.947783 2.220256 0.057885 23 8 0 2.154675 0.000838 0.218446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577956 0.8582402 0.6510486 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6329618021 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. 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) 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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.515046399282E-01 A.U. after 15 cycles Convg = 0.9349D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.30D-09 Max=6.55D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55279 -1.45886 -1.44118 -1.36648 -1.22986 Alpha occ. eigenvalues -- -1.19317 -1.18306 -0.96999 -0.89297 -0.87031 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66069 -0.64850 Alpha occ. eigenvalues -- -0.64368 -0.62923 -0.60024 -0.58564 -0.57161 Alpha occ. eigenvalues -- -0.55237 -0.54619 -0.54054 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.47999 -0.47293 -0.45831 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03569 -0.02014 0.02872 0.05603 0.06851 Alpha virt. eigenvalues -- 0.06915 0.09390 0.10660 0.11414 0.11628 Alpha virt. eigenvalues -- 0.11753 0.12819 0.13414 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17503 0.18344 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140001 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140031 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083459 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150310 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150384 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083475 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.909897 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909916 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861312 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847297 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847284 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861247 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900611 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900625 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678890 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206917 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206820 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678896 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826718 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826718 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265231 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265293 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258669 Mulliken atomic charges: 1 1 C -0.140001 2 C -0.140031 3 C -0.083459 4 C -0.150310 5 C -0.150384 6 C -0.083475 7 H 0.090103 8 H 0.090084 9 H 0.138688 10 H 0.152703 11 H 0.152716 12 H 0.138753 13 H 0.099389 14 H 0.099375 15 C 0.321110 16 C -0.206917 17 C -0.206820 18 C 0.321104 19 H 0.173282 20 H 0.173282 21 O -0.265231 22 O -0.265293 23 O -0.258669 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049477 2 C 0.049441 3 C 0.055229 4 C 0.002394 5 C 0.002332 6 C 0.055278 15 C 0.321110 16 C -0.033635 17 C -0.033538 18 C 0.321104 21 O -0.265231 22 O -0.265293 23 O -0.258669 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.041807 2 C -0.041906 3 C -0.066596 4 C -0.188961 5 C -0.189017 6 C -0.066619 7 H 0.036081 8 H 0.036057 9 H 0.098154 10 H 0.147430 11 H 0.147458 12 H 0.098207 13 H 0.050510 14 H 0.050482 15 C 1.114859 16 C -0.150752 17 C -0.150498 18 C 1.114936 19 H 0.116853 20 H 0.116814 21 O -0.711018 22 O -0.710965 23 O -0.809705 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044756 2 C 0.044662 3 C 0.031558 4 C -0.041530 5 C -0.041560 6 C 0.031589 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 1.114859 16 C -0.033899 17 C -0.033684 18 C 1.114936 19 H 0.000000 20 H 0.000000 21 O -0.711018 22 O -0.710965 23 O -0.809705 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8563 Y= -0.0037 Z= -1.9286 Tot= 6.1656 N-N= 4.686329618021D+02 E-N=-8.394689006685D+02 KE=-4.711737197213D+01 Exact polarizability: 98.569 -0.012 121.595 -0.841 0.004 82.631 Approx polarizability: 66.310 -0.020 116.030 -0.804 0.006 72.232 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 --- -806.2050 -2.7198 -2.0490 -1.7947 -0.0104 0.3071 Low frequencies --- 0.3165 62.5047 111.7071 ****** 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 -- -806.2050 62.5042 111.7071 Red. masses -- 6.7039 4.3414 6.8019 Frc consts -- 2.5672 0.0100 0.0500 IR Inten -- 71.5814 1.5376 3.4363 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 2 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 5 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.26 0.00 -0.10 6 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.12 0.00 -0.05 7 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.06 -0.01 0.06 8 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.07 0.00 0.06 9 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.13 0.00 -0.07 10 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.18 11 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.37 0.00 -0.17 12 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.11 0.00 -0.06 13 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 -0.01 0.17 14 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 15 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.10 0.00 0.01 16 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.01 -0.17 17 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.01 -0.17 18 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 19 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.02 -0.17 20 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 0.00 -0.18 21 8 -0.01 0.00 0.00 -0.02 -0.06 -0.19 -0.22 0.00 0.15 22 8 -0.01 0.00 0.00 0.03 -0.06 0.19 -0.19 0.01 0.14 23 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 4 5 6 A A A Frequencies -- 113.5361 166.2438 188.5529 Red. masses -- 7.1820 15.5150 2.2302 Frc consts -- 0.0545 0.2526 0.0467 IR Inten -- 0.2375 0.9906 0.4114 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.02 0.01 0.00 0.02 -0.13 -0.01 0.12 2 6 -0.02 0.14 -0.02 0.01 0.00 0.02 0.13 -0.01 -0.12 3 6 -0.11 0.07 0.06 0.02 0.00 -0.01 0.09 0.05 -0.03 4 6 -0.06 0.08 0.03 0.05 0.00 -0.02 0.02 0.08 0.00 5 6 0.08 0.08 -0.04 0.05 0.00 -0.01 -0.02 0.08 0.00 6 6 0.12 0.07 -0.06 0.02 0.00 0.00 -0.09 0.05 0.03 7 1 -0.06 0.16 0.03 -0.01 0.00 0.02 -0.38 0.17 0.18 8 1 0.06 0.16 -0.02 -0.01 0.00 0.02 0.38 0.17 -0.18 9 1 -0.23 0.05 0.12 0.01 0.00 -0.01 0.11 0.05 0.03 10 1 -0.13 0.07 0.07 0.07 0.00 -0.03 0.00 0.09 0.02 11 1 0.16 0.07 -0.08 0.07 0.00 -0.03 0.00 0.09 -0.02 12 1 0.24 0.05 -0.13 0.01 0.00 -0.01 -0.11 0.05 -0.03 13 1 -0.07 0.16 -0.11 0.01 0.00 0.04 0.11 -0.24 -0.37 14 1 0.08 0.16 0.12 0.01 0.00 0.04 -0.11 -0.24 0.37 15 6 -0.12 -0.08 0.02 -0.07 0.00 0.08 -0.01 -0.03 0.00 16 6 -0.02 -0.18 -0.06 0.00 0.00 -0.02 -0.01 -0.02 0.00 17 6 0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 18 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 0.01 -0.03 0.00 19 1 -0.02 -0.26 -0.13 0.04 0.00 -0.04 -0.06 -0.02 0.04 20 1 0.02 -0.26 0.11 0.04 0.00 -0.04 0.06 -0.02 -0.04 21 8 0.31 -0.02 -0.15 0.21 0.01 -0.36 -0.01 -0.04 0.01 22 8 -0.32 -0.02 0.16 0.21 -0.01 -0.36 0.01 -0.04 -0.01 23 8 -0.01 -0.01 0.00 -0.44 0.00 0.64 0.00 -0.03 0.00 7 8 9 A A A Frequencies -- 221.7277 241.4876 340.3186 Red. masses -- 4.0744 3.2081 3.0429 Frc consts -- 0.1180 0.1102 0.2076 IR Inten -- 4.6940 0.6188 0.4192 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 2 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 3 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 4 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 5 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 6 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 7 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 8 1 0.36 0.00 -0.06 0.29 0.01 -0.08 -0.28 -0.01 0.11 9 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 10 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 11 1 -0.24 0.00 0.26 0.23 0.00 -0.17 -0.31 0.00 0.14 12 1 0.14 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 13 1 0.15 0.01 -0.21 -0.08 -0.13 -0.35 0.03 0.00 0.33 14 1 0.15 -0.01 -0.22 0.09 -0.13 0.35 0.03 0.00 0.34 15 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 16 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 17 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 18 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 19 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 20 1 -0.04 -0.01 -0.05 -0.08 0.05 0.05 0.07 0.00 -0.13 21 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 22 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 23 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 10 11 12 A A A Frequencies -- 392.2512 447.5333 492.2751 Red. masses -- 10.8473 7.7041 2.1127 Frc consts -- 0.9833 0.9091 0.3017 IR Inten -- 18.4997 0.2193 0.3113 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 0.01 0.01 2 6 0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 3 6 -0.03 -0.01 0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 4 6 0.04 0.00 0.03 0.03 0.02 0.00 0.17 0.01 -0.08 5 6 0.04 0.00 0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 6 6 -0.03 0.01 0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 7 1 0.17 -0.01 -0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 8 1 0.17 0.01 -0.05 0.03 0.01 0.04 0.14 0.04 -0.02 9 1 -0.10 -0.02 0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 10 1 0.07 0.00 0.01 0.10 0.06 -0.02 0.53 0.06 -0.26 11 1 0.07 0.00 0.01 -0.10 0.06 0.02 -0.53 0.06 0.26 12 1 -0.10 0.02 0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 13 1 -0.01 0.00 -0.18 -0.02 0.08 0.01 -0.09 0.01 -0.19 14 1 -0.01 0.00 -0.18 0.02 0.08 -0.01 0.09 0.01 0.19 15 6 -0.14 0.01 -0.11 -0.13 -0.08 0.29 0.00 0.01 -0.02 16 6 -0.17 0.02 -0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 17 6 -0.17 -0.02 -0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 18 6 -0.14 -0.01 -0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 19 1 -0.20 -0.01 -0.11 -0.09 0.18 0.37 0.03 -0.05 -0.07 20 1 -0.20 0.01 -0.11 0.08 0.18 -0.37 -0.03 -0.05 0.07 21 8 0.32 0.28 0.22 0.03 0.01 0.16 -0.01 0.00 -0.02 22 8 0.32 -0.28 0.22 -0.03 0.01 -0.16 0.01 0.00 0.02 23 8 -0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 549.6337 583.1925 600.5713 Red. masses -- 6.4144 5.5391 5.4342 Frc consts -- 1.1417 1.1100 1.1548 IR Inten -- 11.8681 0.8257 0.8016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 2 6 0.06 0.09 0.06 0.18 0.20 0.12 -0.15 0.03 -0.11 3 6 0.04 -0.02 0.04 0.09 -0.06 0.12 -0.05 0.31 0.02 4 6 0.01 -0.06 0.06 0.10 -0.18 0.17 0.11 0.02 0.19 5 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 6 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 7 1 -0.05 0.05 -0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 8 1 0.05 0.05 0.07 0.28 0.17 0.12 0.11 -0.03 -0.08 9 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 10 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 0.15 -0.19 0.00 11 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 0.15 0.19 0.01 12 1 0.03 -0.02 0.02 0.06 -0.06 0.06 -0.07 -0.30 0.00 13 1 0.08 0.10 0.12 0.19 0.14 0.08 -0.16 -0.13 -0.28 14 1 -0.08 0.10 -0.12 -0.19 0.14 -0.09 -0.16 0.13 -0.28 15 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 0.07 0.00 -0.08 16 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 0.04 0.01 -0.05 17 6 0.19 -0.13 0.01 -0.06 0.05 0.02 0.04 -0.01 -0.05 18 6 0.23 0.13 0.04 -0.09 -0.04 0.00 0.07 0.00 -0.08 19 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 0.06 0.00 -0.06 20 1 0.32 -0.33 0.11 -0.12 0.09 0.01 0.06 0.00 -0.06 21 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 -0.02 -0.01 0.02 22 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 23 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 16 17 18 A A A Frequencies -- 677.7979 698.3525 732.2780 Red. masses -- 7.2698 12.1326 5.8976 Frc consts -- 1.9678 3.4862 1.8633 IR Inten -- 6.6251 1.3923 5.9342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.02 2 6 -0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 3 6 0.03 0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 -0.02 4 6 0.01 -0.01 0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 5 6 0.01 0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 6 6 0.03 -0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 0.02 7 1 -0.03 0.04 0.00 0.01 0.00 0.00 0.02 0.03 0.03 8 1 -0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 0.03 -0.03 9 1 0.21 0.15 -0.18 0.00 -0.02 0.02 -0.15 -0.05 0.12 10 1 0.02 -0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.01 11 1 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 12 1 0.21 -0.15 -0.18 0.00 0.02 0.02 0.15 -0.05 -0.12 13 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 14 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 15 6 -0.26 -0.04 0.36 0.06 -0.39 -0.06 -0.09 0.05 0.31 16 6 0.05 -0.03 -0.11 -0.11 -0.03 -0.04 0.22 -0.17 -0.11 17 6 0.05 0.03 -0.11 -0.11 0.03 -0.04 -0.22 -0.17 0.11 18 6 -0.26 0.04 0.36 0.06 0.39 -0.06 0.09 0.05 -0.31 19 1 0.31 0.09 -0.15 0.01 0.25 0.13 0.41 -0.19 -0.20 20 1 0.31 -0.09 -0.15 0.01 -0.25 0.13 -0.41 -0.19 0.20 21 8 0.05 0.06 -0.09 -0.13 0.37 -0.06 -0.09 0.10 0.03 22 8 0.05 -0.06 -0.09 -0.13 -0.37 -0.06 0.09 0.10 -0.03 23 8 0.13 0.00 -0.18 0.33 0.00 0.26 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 773.3311 800.4169 801.6829 Red. masses -- 6.3601 1.2566 1.1401 Frc consts -- 2.2410 0.4743 0.4317 IR Inten -- 2.3009 1.9595 61.5545 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.05 0.00 0.08 -0.01 0.01 0.03 2 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 -0.01 -0.01 0.03 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 -0.01 4 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 5 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 6 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 -0.01 7 1 -0.03 0.00 0.01 0.34 -0.25 -0.02 0.14 -0.09 -0.01 8 1 0.03 0.00 -0.01 0.34 0.25 -0.02 0.14 0.09 -0.01 9 1 0.13 0.05 -0.12 -0.09 -0.05 0.05 0.39 0.08 -0.26 10 1 0.04 -0.03 -0.01 -0.14 0.01 0.08 0.40 0.06 -0.21 11 1 -0.04 -0.03 0.01 -0.14 -0.01 0.08 0.40 -0.06 -0.21 12 1 -0.13 0.05 0.12 -0.09 0.05 0.05 0.39 -0.08 -0.26 13 1 -0.04 -0.01 -0.06 -0.11 -0.23 -0.33 -0.04 -0.08 -0.13 14 1 0.04 -0.01 0.06 -0.11 0.23 -0.33 -0.04 0.09 -0.13 15 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.02 17 6 0.01 0.27 0.24 0.01 -0.02 -0.03 -0.01 0.01 0.02 18 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.06 -0.01 0.05 20 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.06 0.01 0.05 21 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6387 895.7375 973.9776 Red. masses -- 1.5245 1.1395 1.5985 Frc consts -- 0.6950 0.5387 0.8934 IR Inten -- 1.6571 15.7301 0.1979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 2 6 0.07 0.02 -0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 3 6 0.02 -0.08 -0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 4 6 0.01 0.04 -0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 5 6 -0.01 0.04 0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 6 6 -0.02 -0.08 0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 7 1 0.12 0.02 0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 8 1 -0.12 0.02 -0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 9 1 -0.45 -0.18 0.37 -0.21 -0.06 0.19 -0.32 0.01 0.14 10 1 -0.17 0.01 0.01 0.35 0.05 -0.18 -0.22 -0.05 0.21 11 1 0.17 0.01 -0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 12 1 0.45 -0.18 -0.37 -0.21 0.06 0.19 0.32 0.01 -0.14 13 1 0.15 0.02 0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 14 1 -0.15 0.02 -0.19 0.01 -0.11 0.09 0.12 -0.03 0.14 15 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 16 6 -0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 17 6 0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 18 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 19 1 0.01 0.06 0.00 0.35 -0.09 -0.31 -0.30 0.15 0.31 20 1 -0.02 0.06 0.01 0.35 0.09 -0.31 0.30 0.15 -0.31 21 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.02 0.00 25 26 27 A A A Frequencies -- 980.7091 982.8131 995.1483 Red. masses -- 1.3122 1.4257 1.8981 Frc consts -- 0.7436 0.8114 1.1075 IR Inten -- 1.7850 6.1611 0.0637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.03 -0.02 0.00 0.01 0.00 0.04 -0.08 2 6 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 0.04 0.08 3 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 -0.12 0.00 4 6 0.05 0.00 0.00 -0.11 -0.02 0.07 -0.04 0.06 -0.08 5 6 0.05 0.00 0.00 0.11 -0.02 -0.07 0.04 0.06 0.08 6 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 -0.12 0.00 7 1 -0.05 0.18 0.03 0.02 -0.03 0.00 -0.24 0.06 -0.08 8 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 0.24 0.06 0.08 9 1 0.38 0.05 -0.23 -0.19 -0.03 0.14 0.26 -0.06 -0.14 10 1 -0.19 -0.01 0.15 0.49 0.03 -0.26 -0.10 0.08 -0.02 11 1 -0.18 0.01 0.14 -0.49 0.03 0.26 0.10 0.08 0.02 12 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 -0.26 -0.06 0.14 13 1 -0.07 0.16 0.01 0.04 -0.01 0.06 -0.11 0.13 -0.14 14 1 -0.07 -0.16 0.01 -0.04 -0.02 -0.06 0.11 0.13 0.14 15 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 16 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 -0.01 -0.04 17 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 -0.01 0.04 18 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 19 1 0.25 -0.18 -0.27 -0.22 0.11 0.21 -0.34 0.15 0.31 20 1 0.24 0.18 -0.26 0.22 0.11 -0.22 0.34 0.15 -0.31 21 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.6133 1060.4755 1071.4022 Red. masses -- 2.1787 1.6523 1.9839 Frc consts -- 1.4386 1.0948 1.3418 IR Inten -- 1.7743 2.3218 7.0899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 2 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 3 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 4 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 5 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 6 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 7 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 8 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 9 1 0.25 -0.09 0.45 0.22 0.01 -0.08 -0.04 -0.03 0.04 10 1 0.09 0.16 0.08 0.03 0.20 0.18 0.03 0.02 -0.02 11 1 0.09 -0.16 0.08 -0.03 0.20 -0.17 -0.03 0.02 0.02 12 1 0.25 0.09 0.45 -0.21 0.01 0.08 0.04 -0.03 -0.04 13 1 -0.08 -0.17 -0.08 0.11 0.07 0.20 -0.09 0.00 -0.15 14 1 -0.08 0.17 -0.08 -0.11 0.08 -0.20 0.09 0.00 0.15 15 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 16 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 17 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 18 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 19 1 -0.05 0.19 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 20 1 -0.05 -0.20 0.11 0.05 0.19 -0.22 -0.56 0.30 -0.08 21 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 22 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 31 32 33 A A A Frequencies -- 1094.0601 1099.5383 1099.7488 Red. masses -- 1.6088 2.3097 1.7805 Frc consts -- 1.1346 1.6452 1.2688 IR Inten -- 5.1874 7.7981 13.9245 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 -0.02 0.02 -0.01 -0.10 -0.01 -0.02 2 6 0.03 0.03 0.02 -0.01 -0.02 0.00 0.10 -0.01 0.02 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 6 6 -0.03 0.00 0.00 0.01 0.00 0.00 0.10 0.08 -0.03 7 1 0.06 0.05 0.05 0.00 0.02 0.00 -0.08 -0.25 -0.10 8 1 0.06 -0.05 0.05 0.01 -0.05 0.01 0.08 -0.25 0.10 9 1 0.03 0.03 -0.16 0.04 0.00 0.04 0.04 0.11 -0.16 10 1 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.14 -0.34 -0.19 11 1 -0.02 0.03 -0.01 0.00 -0.03 0.02 0.14 -0.34 0.19 12 1 0.03 -0.03 -0.16 0.03 0.01 0.06 -0.05 0.11 0.16 13 1 -0.06 0.19 -0.01 0.02 -0.04 0.05 0.23 -0.18 0.22 14 1 -0.05 -0.19 -0.01 0.00 0.02 0.02 -0.23 -0.18 -0.23 15 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 16 6 -0.11 0.03 -0.07 0.12 0.01 0.10 0.03 -0.02 -0.01 17 6 -0.11 -0.03 -0.07 0.12 -0.01 0.10 -0.04 -0.02 0.00 18 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.02 0.00 19 1 0.27 0.55 0.16 0.42 0.43 0.29 -0.03 0.11 0.13 20 1 0.27 -0.55 0.16 0.43 -0.42 0.27 0.00 0.14 -0.15 21 8 0.02 -0.06 0.02 -0.04 0.06 -0.02 0.00 -0.02 0.00 22 8 0.02 0.06 0.02 -0.04 -0.06 -0.02 0.00 -0.01 0.00 23 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.01 0.06 0.00 34 35 36 A A A Frequencies -- 1165.4567 1170.7802 1182.0086 Red. masses -- 1.2121 1.1502 1.2220 Frc consts -- 0.9700 0.9289 1.0059 IR Inten -- 1.6870 1.5669 0.7482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 2 6 0.00 0.00 0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 3 6 0.01 0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 4 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 5 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 0.04 6 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 7 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 0.11 0.03 8 1 0.26 -0.35 0.18 0.05 -0.41 0.09 0.00 -0.11 0.03 9 1 0.05 0.03 0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 10 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 11 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 12 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 13 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 14 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 20 1 -0.12 0.06 0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5075 1204.1395 1209.0120 Red. masses -- 1.4154 1.1471 3.0871 Frc consts -- 1.2039 0.9800 2.6587 IR Inten -- 1.1242 32.4330 234.7185 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 2 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 3 6 -0.03 0.08 0.02 0.00 0.01 0.02 0.02 0.00 0.00 4 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 5 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 7 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 8 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 9 1 0.14 0.09 0.15 0.33 0.01 0.46 0.18 0.00 0.31 10 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 11 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.14 0.08 12 1 0.14 -0.09 0.16 -0.33 0.01 -0.46 -0.18 0.00 -0.31 13 1 0.13 -0.11 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 14 1 0.13 0.12 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 15 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 16 6 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 -0.02 17 6 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 0.02 18 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 19 1 0.07 -0.01 -0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 20 1 0.07 0.01 -0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 22 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 23 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.26 0.00 40 41 42 A A A Frequencies -- 1240.3606 1306.5406 1335.6811 Red. masses -- 1.1166 2.8462 1.3216 Frc consts -- 1.0121 2.8626 1.3892 IR Inten -- 2.6941 10.9536 0.0574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 2 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 3 6 0.00 0.02 0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 4 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 5 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 6 6 0.00 -0.02 0.01 -0.02 0.00 0.00 0.05 0.02 0.06 7 1 0.25 0.39 0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 8 1 0.25 -0.39 0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 9 1 -0.17 0.01 -0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 10 1 -0.02 -0.04 -0.03 -0.01 -0.08 -0.04 0.07 0.39 0.22 11 1 -0.02 0.04 -0.03 0.01 -0.08 0.04 -0.07 0.39 -0.22 12 1 -0.17 -0.01 -0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 13 1 0.19 -0.35 0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 14 1 0.19 0.35 0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 15 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 16 6 -0.02 -0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 17 6 -0.02 0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 18 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 0.00 0.00 19 1 0.03 0.00 -0.02 0.23 0.56 0.17 0.03 0.04 0.01 20 1 0.03 0.00 -0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 21 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4904 1391.5453 1403.8908 Red. masses -- 8.0543 1.1131 1.4568 Frc consts -- 9.1884 1.2699 1.6917 IR Inten -- 207.6522 2.6406 10.3656 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.03 -0.05 0.02 -0.08 -0.08 -0.06 2 6 0.02 -0.01 0.01 -0.03 -0.05 -0.02 -0.08 0.08 -0.06 3 6 0.00 0.01 0.01 -0.01 0.02 -0.01 0.02 -0.04 0.00 4 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.02 0.02 5 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 0.02 0.02 6 6 0.00 -0.01 0.01 0.01 0.02 0.01 0.02 0.04 0.00 7 1 -0.16 0.06 0.02 -0.44 0.24 0.09 0.48 -0.11 -0.02 8 1 -0.15 -0.05 0.01 0.44 0.24 -0.08 0.48 0.11 -0.02 9 1 -0.03 0.01 -0.02 -0.02 0.01 -0.01 0.10 -0.04 0.10 10 1 0.00 0.01 -0.01 0.01 0.04 0.03 0.01 -0.04 0.00 11 1 0.00 -0.01 -0.01 -0.01 0.04 -0.03 0.01 0.05 0.00 12 1 -0.03 -0.01 -0.02 0.02 0.01 0.01 0.10 0.04 0.10 13 1 -0.02 -0.08 -0.13 0.07 0.25 0.41 0.11 0.16 0.42 14 1 -0.02 0.09 -0.15 -0.07 0.25 -0.41 0.11 -0.16 0.41 15 6 0.34 -0.22 0.24 0.00 0.00 0.00 0.02 -0.01 0.01 16 6 -0.12 -0.02 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 -0.12 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 18 6 0.34 0.22 0.24 0.00 0.00 0.00 0.02 0.01 0.01 19 1 -0.23 -0.24 -0.18 0.03 0.02 0.00 -0.04 -0.02 0.00 20 1 -0.23 0.24 -0.18 -0.03 0.02 0.00 -0.04 0.02 0.00 21 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.28 0.00 -0.19 0.00 0.00 0.00 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1408.1290 1441.5069 1480.0608 Red. masses -- 2.0506 2.3169 5.6608 Frc consts -- 2.3956 2.8365 7.3061 IR Inten -- 1.6782 3.1171 98.1068 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.21 0.02 0.14 0.11 0.11 0.05 0.00 0.02 2 6 0.02 -0.21 0.01 -0.14 0.11 -0.11 0.05 0.00 0.02 3 6 -0.02 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 4 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.07 5 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 6 6 -0.02 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 7 1 0.22 -0.37 -0.16 -0.26 -0.35 -0.10 0.08 0.10 0.05 8 1 0.22 0.37 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.04 9 1 -0.18 0.03 -0.15 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 10 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 11 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 12 1 -0.18 -0.03 -0.15 0.01 -0.07 0.06 0.12 0.01 -0.11 13 1 -0.04 0.34 0.25 0.17 -0.30 0.19 0.13 -0.16 0.09 14 1 -0.04 -0.34 0.25 -0.17 -0.30 -0.19 0.13 0.16 0.09 15 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 18 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 19 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 20 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1545.0674 1672.6424 1695.5358 Red. masses -- 4.5406 9.5416 8.4371 Frc consts -- 6.3865 15.7281 14.2908 IR Inten -- 2.8084 13.6063 18.2273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 0.07 0.01 0.06 2 6 -0.06 0.03 -0.06 0.03 0.01 0.01 -0.07 0.01 -0.06 3 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 0.21 0.14 0.34 4 6 -0.05 0.24 -0.11 0.07 0.43 0.17 -0.14 -0.19 -0.31 5 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 0.14 -0.19 0.31 6 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 -0.21 0.13 -0.34 7 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 0.14 0.05 0.04 8 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 -0.14 0.05 -0.04 9 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 -0.11 0.15 -0.08 10 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 -0.04 0.30 0.00 11 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 0.04 0.30 0.00 12 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 0.11 0.14 0.08 13 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 -0.03 0.01 -0.04 14 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 0.03 0.01 0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.06 0.00 0.01 -0.33 -0.03 0.02 0.00 0.00 17 6 0.01 -0.06 0.00 0.01 0.33 -0.03 -0.02 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 -0.05 0.01 0.04 20 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 0.05 0.01 -0.04 21 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.5036 2175.9275 2985.2492 Red. masses -- 13.1579 12.8777 1.0862 Frc consts -- 34.1720 35.9234 5.7032 IR Inten -- 616.7476 199.7209 0.5063 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 0.04 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 9 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 14 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 15 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 16 6 -0.04 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 19 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 21 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3007.7552 3078.0255 3078.9509 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8237 5.8554 5.8757 IR Inten -- 11.2713 6.3182 2.0539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 2 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.14 -0.36 -0.04 -0.18 0.51 -0.04 -0.20 0.57 8 1 0.00 -0.14 -0.36 -0.04 0.20 0.59 0.03 -0.17 -0.49 9 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.51 0.20 -0.21 0.36 0.13 -0.18 -0.34 -0.12 0.16 14 1 0.51 -0.20 -0.21 0.31 -0.11 -0.15 0.38 -0.14 -0.19 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4959 3165.4717 3179.7471 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3638 6.3611 6.4210 IR Inten -- 49.8914 10.4748 45.7382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.05 -0.01 0.01 -0.06 -0.01 0.00 0.01 0.00 4 6 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.02 0.03 -0.04 5 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.03 0.04 6 6 -0.01 -0.06 0.01 0.01 0.05 -0.01 0.00 0.01 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 1 -0.09 0.64 0.07 -0.10 0.70 0.07 0.02 -0.15 -0.02 10 1 0.07 -0.08 0.11 0.09 -0.10 0.14 0.30 -0.34 0.51 11 1 -0.07 -0.08 -0.12 0.08 0.09 0.13 -0.31 -0.35 -0.51 12 1 0.10 0.71 -0.07 -0.09 -0.64 0.07 -0.02 -0.16 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3190.1130 3220.1020 3226.9141 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5164 6.6015 6.6716 IR Inten -- 74.0296 52.8334 86.2285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 10 1 0.30 -0.35 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 11 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 12 1 0.02 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.02 0.02 0.28 -0.42 0.50 0.27 -0.41 0.49 20 1 0.01 0.02 0.02 -0.27 -0.41 -0.49 0.27 0.42 0.50 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.844632102.839332772.05312 X 0.99984 0.00001 0.01764 Y -0.00001 1.00000 0.00002 Z -0.01764 -0.00002 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04119 0.03125 Rotational constants (GHZ): 1.25780 0.85824 0.65105 1 imaginary frequencies ignored. Zero-point vibrational energy 485713.0 (Joules/Mol) 116.08819 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.93 160.72 163.35 239.19 271.29 (Kelvin) 319.02 347.45 489.64 564.36 643.90 708.27 790.80 839.08 864.09 975.20 1004.77 1053.58 1112.65 1151.62 1153.44 1265.60 1288.76 1401.33 1411.02 1414.05 1431.79 1523.11 1525.79 1541.51 1574.11 1581.99 1582.29 1676.83 1684.49 1700.64 1728.70 1732.49 1739.50 1784.60 1879.82 1921.74 2002.04 2002.12 2019.88 2025.98 2074.00 2129.47 2223.00 2406.56 2439.49 3020.71 3130.67 4295.10 4327.48 4428.59 4429.92 4553.00 4554.40 4574.94 4589.86 4633.00 4642.80 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196131 Thermal correction to Gibbs Free Energy= 0.148856 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 99.500 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.484 27.558 Vibration 1 0.597 1.972 4.377 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.208 Vibration 4 0.624 1.884 2.478 Vibration 5 0.633 1.856 2.242 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.992 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339816D-68 -68.468756 -157.655136 Total V=0 0.421089D+17 16.624374 38.279037 Vib (Bot) 0.351460D-82 -82.454124 -189.857637 Vib (Bot) 1 0.330284D+01 0.518888 1.194783 Vib (Bot) 2 0.183280D+01 0.263116 0.605846 Vib (Bot) 3 0.180256D+01 0.255890 0.589208 Vib (Bot) 4 0.121370D+01 0.084112 0.193676 Vib (Bot) 5 0.106201D+01 0.026129 0.060165 Vib (Bot) 6 0.891454D+00 -0.049901 -0.114901 Vib (Bot) 7 0.811419D+00 -0.090755 -0.208971 Vib (Bot) 8 0.545511D+00 -0.263196 -0.606032 Vib (Bot) 9 0.456956D+00 -0.340126 -0.783169 Vib (Bot) 10 0.383949D+00 -0.415726 -0.957245 Vib (Bot) 11 0.336146D+00 -0.473472 -1.090209 Vib (Bot) 12 0.285622D+00 -0.544208 -1.253085 Vib (Bot) 13 0.260454D+00 -0.584269 -1.345330 Vib (Bot) 14 0.248483D+00 -0.604703 -1.392379 Vib (V=0) 0.435518D+03 2.639006 6.076536 Vib (V=0) 1 0.384047D+01 0.584385 1.345596 Vib (V=0) 2 0.239978D+01 0.380171 0.875377 Vib (V=0) 3 0.237062D+01 0.374862 0.863152 Vib (V=0) 4 0.181266D+01 0.258316 0.594795 Vib (V=0) 5 0.167383D+01 0.223710 0.515112 Vib (V=0) 6 0.152210D+01 0.182443 0.420092 Vib (V=0) 7 0.145310D+01 0.162296 0.373700 Vib (V=0) 8 0.123999D+01 0.093418 0.215102 Vib (V=0) 9 0.117735D+01 0.070907 0.163270 Vib (V=0) 10 0.113041D+01 0.053236 0.122581 Vib (V=0) 11 0.110249D+01 0.042375 0.097571 Vib (V=0) 12 0.107583D+01 0.031744 0.073092 Vib (V=0) 13 0.106377D+01 0.026848 0.061819 Vib (V=0) 14 0.105834D+01 0.024625 0.056702 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103527D+07 6.015053 13.850171 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045392 -0.000072953 -0.000034693 2 6 -0.000022840 0.000059992 -0.000059971 3 6 -0.000036612 -0.000047205 -0.000015576 4 6 -0.000001721 -0.000022231 0.000041502 5 6 0.000012972 0.000070441 -0.000017916 6 6 0.000007761 -0.000005330 0.000011433 7 1 -0.000012392 -0.000030083 0.000021202 8 1 -0.000002581 0.000041139 0.000036011 9 1 0.000017929 -0.000009371 -0.000014202 10 1 0.000015995 -0.000010218 0.000031560 11 1 0.000011139 0.000003800 0.000018218 12 1 -0.000002685 -0.000002532 -0.000008907 13 1 0.000013701 0.000049887 0.000000897 14 1 0.000007049 -0.000037405 -0.000013433 15 6 -0.000008465 -0.000014477 -0.000020371 16 6 0.000045924 -0.000007792 0.000012412 17 6 0.000010852 0.000040028 -0.000005149 18 6 -0.000051221 0.000071407 -0.000033611 19 1 -0.000012445 -0.000007329 0.000032609 20 1 0.000008954 0.000005918 -0.000004510 21 8 0.000038078 -0.000132477 0.000026949 22 8 0.000009511 0.000020112 -0.000005849 23 8 -0.000003510 0.000036680 0.000001393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132477 RMS 0.000033185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138902 RMS 0.000013717 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 --- -0.03031 0.00035 0.00142 0.00268 0.00341 Eigenvalues --- 0.00408 0.00527 0.00556 0.00747 0.00787 Eigenvalues --- 0.00795 0.01015 0.01058 0.01180 0.01238 Eigenvalues --- 0.01252 0.01554 0.01652 0.01717 0.01722 Eigenvalues --- 0.01811 0.02180 0.02211 0.02302 0.02390 Eigenvalues --- 0.03030 0.03143 0.04179 0.04269 0.04568 Eigenvalues --- 0.04731 0.05366 0.06430 0.06439 0.08572 Eigenvalues --- 0.08836 0.08955 0.12752 0.13195 0.18677 Eigenvalues --- 0.18687 0.22051 0.22150 0.25048 0.26052 Eigenvalues --- 0.26393 0.27699 0.27741 0.30490 0.32474 Eigenvalues --- 0.32992 0.33447 0.34067 0.34542 0.35447 Eigenvalues --- 0.36554 0.38331 0.39658 0.41087 0.52744 Eigenvalues --- 0.64313 1.17481 1.18095 Eigenvalue 1 is -3.03D-02 should be greater than 0.000000 Eigenvector: R14 R23 R27 R28 R24 1 -0.33842 -0.33832 -0.21672 -0.21665 -0.15407 R15 R10 R5 D54 D82 1 -0.15399 -0.13221 -0.13212 -0.13128 0.13122 Angle between quadratic step and forces= 82.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043763 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87823 -0.00011 0.00000 -0.00024 -0.00024 2.87799 R2 2.81660 0.00004 0.00000 0.00009 0.00009 2.81669 R3 2.12117 -0.00003 0.00000 -0.00008 -0.00008 2.12108 R4 2.12811 -0.00002 0.00000 -0.00006 -0.00006 2.12806 R5 5.15442 0.00001 0.00000 0.00055 0.00055 5.15498 R6 5.03749 0.00000 0.00000 0.00008 0.00008 5.03756 R7 2.81664 0.00003 0.00000 0.00005 0.00005 2.81669 R8 2.12124 -0.00004 0.00000 -0.00016 -0.00016 2.12108 R9 2.12811 -0.00003 0.00000 -0.00005 -0.00005 2.12806 R10 5.15494 0.00001 0.00000 0.00003 0.00003 5.15497 R11 5.03809 0.00000 0.00000 -0.00052 -0.00052 5.03756 R12 2.63234 0.00004 0.00000 0.00006 0.00006 2.63240 R13 2.08315 0.00001 0.00000 0.00001 0.00001 2.08316 R14 4.08630 0.00000 0.00000 0.00034 0.00034 4.08664 R15 4.53358 0.00000 0.00000 0.00056 0.00056 4.53414 R16 2.64032 0.00004 0.00000 0.00017 0.00017 2.64049 R17 2.07981 0.00004 0.00000 0.00008 0.00008 2.07989 R18 5.11399 0.00003 0.00000 0.00051 0.00051 5.11450 R19 2.63247 0.00000 0.00000 -0.00007 -0.00007 2.63240 R20 2.07985 0.00002 0.00000 0.00005 0.00005 2.07989 R21 5.11496 0.00001 0.00000 -0.00047 -0.00046 5.11450 R22 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08316 R23 4.08662 0.00000 0.00000 0.00002 0.00002 4.08664 R24 4.53538 -0.00001 0.00000 -0.00123 -0.00123 4.53414 R25 5.14206 0.00000 0.00000 0.00046 0.00046 5.14252 R26 5.14183 -0.00001 0.00000 0.00069 0.00068 5.14251 R27 4.83975 0.00000 0.00000 -0.00029 -0.00029 4.83946 R28 4.83963 0.00000 0.00000 -0.00017 -0.00017 4.83946 R29 2.81427 -0.00002 0.00000 -0.00003 -0.00003 2.81425 R30 2.30653 0.00002 0.00000 0.00001 0.00001 2.30654 R31 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R32 2.66166 -0.00002 0.00000 -0.00010 -0.00010 2.66156 R33 2.06537 -0.00002 0.00000 -0.00004 -0.00004 2.06533 R34 2.81428 -0.00001 0.00000 -0.00004 -0.00004 2.81425 R35 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R36 2.30643 0.00014 0.00000 0.00011 0.00011 2.30654 R37 2.66249 0.00003 0.00000 0.00007 0.00007 2.66255 A1 1.98197 0.00001 0.00000 0.00004 0.00004 1.98201 A2 1.91898 -0.00001 0.00000 -0.00008 -0.00008 1.91890 A3 1.90399 -0.00001 0.00000 -0.00023 -0.00023 1.90376 A4 1.54947 0.00001 0.00000 0.00033 0.00033 1.54980 A5 1.79235 0.00000 0.00000 0.00065 0.00065 1.79299 A6 1.92121 0.00000 0.00000 0.00012 0.00012 1.92132 A7 1.87532 0.00001 0.00000 0.00011 0.00011 1.87543 A8 1.85768 0.00000 0.00000 0.00005 0.00005 1.85772 A9 0.96945 0.00000 0.00000 0.00019 0.00019 0.96964 A10 2.75955 0.00001 0.00000 -0.00008 -0.00008 2.75947 A11 2.57737 0.00001 0.00000 -0.00036 -0.00036 2.57702 A12 1.98196 0.00002 0.00000 0.00005 0.00005 1.98201 A13 1.91899 -0.00001 0.00000 -0.00009 -0.00009 1.91890 A14 1.90412 -0.00002 0.00000 -0.00036 -0.00036 1.90376 A15 1.55011 0.00001 0.00000 -0.00030 -0.00030 1.54980 A16 1.79361 0.00001 0.00000 -0.00061 -0.00061 1.79300 A17 1.92116 0.00000 0.00000 0.00016 0.00016 1.92132 A18 1.87542 0.00001 0.00000 0.00001 0.00001 1.87543 A19 1.85748 0.00001 0.00000 0.00024 0.00024 1.85772 A20 0.96945 0.00000 0.00000 0.00019 0.00019 0.96964 A21 2.75909 0.00001 0.00000 0.00038 0.00038 2.75947 A22 2.57605 0.00001 0.00000 0.00097 0.00097 2.57701 A23 2.09316 0.00000 0.00000 -0.00009 -0.00009 2.09306 A24 2.02893 0.00002 0.00000 0.00014 0.00014 2.02908 A25 2.09384 -0.00001 0.00000 0.00010 0.00010 2.09393 A26 2.15904 0.00000 0.00000 0.00006 0.00006 2.15910 A27 1.42420 0.00000 0.00000 0.00002 0.00002 1.42422 A28 2.06333 -0.00002 0.00000 -0.00005 -0.00005 2.06328 A29 2.10706 0.00001 0.00000 0.00010 0.00010 2.10716 A30 2.10017 0.00001 0.00000 -0.00006 -0.00006 2.10012 A31 1.57306 -0.00001 0.00000 -0.00020 -0.00020 1.57286 A32 2.07194 0.00001 0.00000 0.00023 0.00023 2.07217 A33 2.06328 -0.00001 0.00000 0.00000 0.00000 2.06328 A34 2.10019 0.00001 0.00000 -0.00007 -0.00007 2.10012 A35 1.57271 0.00000 0.00000 0.00015 0.00015 1.57286 A36 2.10707 0.00001 0.00000 0.00009 0.00009 2.10716 A37 2.07240 0.00000 0.00000 -0.00023 -0.00023 2.07217 A38 2.09298 0.00001 0.00000 0.00008 0.00008 2.09306 A39 2.02920 0.00000 0.00000 -0.00012 -0.00012 2.02908 A40 2.09385 -0.00001 0.00000 0.00008 0.00008 2.09393 A41 2.15923 0.00000 0.00000 -0.00013 -0.00013 2.15910 A42 1.42466 0.00000 0.00000 -0.00045 -0.00045 1.42422 A43 2.35206 0.00000 0.00000 -0.00003 -0.00003 2.35203 A44 1.90272 -0.00001 0.00000 0.00000 0.00000 1.90271 A45 2.02837 0.00001 0.00000 0.00003 0.00003 2.02840 A46 0.95467 0.00001 0.00000 0.00002 0.00002 0.95468 A47 0.86070 0.00001 0.00000 -0.00006 -0.00006 0.86063 A48 2.31772 0.00001 0.00000 0.00089 0.00089 2.31862 A49 1.59235 -0.00001 0.00000 -0.00055 -0.00055 1.59179 A50 1.34989 0.00000 0.00000 0.00000 0.00000 1.34989 A51 0.84565 0.00000 0.00000 0.00007 0.00007 0.84572 A52 1.42359 0.00000 0.00000 0.00060 0.00060 1.42419 A53 1.56852 0.00001 0.00000 0.00022 0.00022 1.56874 A54 2.08136 0.00000 0.00000 -0.00064 -0.00065 2.08071 A55 0.88527 0.00000 0.00000 -0.00003 -0.00003 0.88524 A56 1.74470 0.00000 0.00000 0.00099 0.00099 1.74570 A57 1.87775 0.00000 0.00000 -0.00018 -0.00018 1.87757 A58 0.98262 0.00001 0.00000 0.00001 0.00001 0.98263 A59 2.54821 0.00001 0.00000 0.00119 0.00119 2.54941 A60 1.73417 -0.00002 0.00000 -0.00092 -0.00092 1.73325 A61 0.91683 0.00000 0.00000 0.00002 0.00002 0.91685 A62 1.56726 0.00000 0.00000 0.00117 0.00117 1.56843 A63 2.31798 0.00000 0.00000 -0.00015 -0.00015 2.31783 A64 1.29052 0.00000 0.00000 -0.00090 -0.00090 1.28962 A65 1.86750 0.00001 0.00000 -0.00001 -0.00001 1.86749 A66 2.10332 0.00000 0.00000 -0.00004 -0.00004 2.10328 A67 2.20171 -0.00001 0.00000 0.00003 0.00003 2.20175 A68 0.95475 0.00001 0.00000 -0.00006 -0.00006 0.95468 A69 0.86056 0.00001 0.00000 0.00007 0.00007 0.86063 A70 1.59127 -0.00001 0.00000 0.00053 0.00053 1.59179 A71 2.31888 0.00000 0.00000 -0.00026 -0.00026 2.31862 A72 0.88532 0.00000 0.00000 -0.00009 -0.00009 0.88524 A73 1.87738 0.00000 0.00000 0.00019 0.00019 1.87757 A74 1.74602 0.00000 0.00000 -0.00033 -0.00033 1.74570 A75 1.35003 0.00000 0.00000 -0.00014 -0.00014 1.34989 A76 0.84571 0.00000 0.00000 0.00001 0.00001 0.84572 A77 1.56890 0.00000 0.00000 -0.00016 -0.00016 1.56874 A78 1.42409 0.00000 0.00000 0.00010 0.00010 1.42419 A79 2.08058 0.00000 0.00000 0.00013 0.00013 2.08072 A80 0.98268 0.00001 0.00000 -0.00005 -0.00005 0.98263 A81 1.73248 -0.00002 0.00000 0.00077 0.00077 1.73325 A82 2.55015 0.00000 0.00000 -0.00074 -0.00074 2.54941 A83 0.91720 0.00001 0.00000 -0.00035 -0.00035 0.91685 A84 2.31759 0.00000 0.00000 0.00024 0.00024 2.31783 A85 1.56908 -0.00001 0.00000 -0.00066 -0.00066 1.56843 A86 1.28922 0.00000 0.00000 0.00039 0.00039 1.28962 A87 1.86742 0.00001 0.00000 0.00007 0.00007 1.86749 A88 2.20181 -0.00001 0.00000 -0.00006 -0.00006 2.20175 A89 2.10331 0.00000 0.00000 -0.00003 -0.00003 2.10328 A90 2.35208 -0.00001 0.00000 -0.00005 -0.00005 2.35203 A91 1.90278 -0.00002 0.00000 -0.00007 -0.00007 1.90271 A92 2.02828 0.00003 0.00000 0.00012 0.00012 2.02840 A93 1.88432 0.00000 0.00000 0.00000 0.00000 1.88432 D1 0.00051 0.00000 0.00000 -0.00051 -0.00051 0.00000 D2 -2.16059 0.00000 0.00000 -0.00069 -0.00069 -2.16128 D3 2.09171 0.00001 0.00000 -0.00072 -0.00072 2.09099 D4 -0.82497 0.00000 0.00000 -0.00044 -0.00044 -0.82541 D5 -1.15417 0.00000 0.00000 -0.00067 -0.00067 -1.15484 D6 2.16168 0.00000 0.00000 -0.00039 -0.00039 2.16128 D7 0.00057 0.00000 0.00000 -0.00057 -0.00057 0.00000 D8 -2.03031 0.00001 0.00000 -0.00060 -0.00060 -2.03091 D9 1.33619 0.00000 0.00000 -0.00032 -0.00032 1.33587 D10 1.00700 0.00000 0.00000 -0.00055 -0.00055 1.00645 D11 -2.09047 -0.00001 0.00000 -0.00052 -0.00052 -2.09099 D12 2.03161 -0.00001 0.00000 -0.00069 -0.00069 2.03092 D13 0.00073 0.00000 0.00000 -0.00073 -0.00073 0.00000 D14 -2.91595 -0.00001 0.00000 -0.00044 -0.00045 -2.91640 D15 3.03804 -0.00001 0.00000 -0.00068 -0.00068 3.03736 D16 0.82592 0.00000 0.00000 -0.00051 -0.00051 0.82541 D17 -1.33518 0.00000 0.00000 -0.00069 -0.00069 -1.33587 D18 2.91712 0.00001 0.00000 -0.00072 -0.00072 2.91640 D19 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D20 -0.32876 0.00000 0.00000 -0.00067 -0.00067 -0.32943 D21 1.15562 0.00000 0.00000 -0.00078 -0.00078 1.15484 D22 -1.00549 0.00000 0.00000 -0.00095 -0.00095 -1.00644 D23 -3.03637 0.00001 0.00000 -0.00099 -0.00099 -3.03736 D24 0.33013 0.00000 0.00000 -0.00070 -0.00070 0.32943 D25 0.00094 0.00000 0.00000 -0.00093 -0.00093 0.00000 D26 -0.56252 0.00000 0.00000 0.00043 0.00043 -0.56209 D27 2.96444 -0.00001 0.00000 0.00031 0.00031 2.96474 D28 -2.72247 0.00000 0.00000 0.00042 0.00042 -2.72205 D29 0.80448 0.00000 0.00000 0.00029 0.00029 0.80478 D30 1.54469 -0.00001 0.00000 0.00024 0.00024 1.54492 D31 -1.21155 -0.00001 0.00000 0.00012 0.00012 -1.21143 D32 -1.55359 -0.00002 0.00000 0.00019 0.00019 -1.55340 D33 -2.64304 0.00000 0.00000 0.00009 0.00009 -2.64295 D34 -2.00342 -0.00001 0.00000 0.00103 0.00103 -2.00240 D35 -0.00085 0.00000 0.00000 0.00085 0.00085 0.00000 D36 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IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 12:25:30 2012.