Entering Link 1 = C:\G09W\l1.exe PID= 6356. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 06-Dec-2012 ****************************************** %chk=C:\Users\Doctor\Documents\3rdyearlab\mod3\dielsalder\VM1110_CYCLODIENE_MALE IC_TS_EXO_OPT_FREQ_2.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.42518 1.13963 -0.23855 O -2.0776 -0.00007 0.2734 C -1.42505 -1.13975 -0.23868 C -0.29198 0.70514 -1.09984 H 0.06656 1.34704 -1.90801 C -0.29191 -0.70496 -1.09998 H 0.06642 -1.34694 -1.90815 O -1.88601 2.21854 0.0982 O -1.88561 -2.21853 0.09845 C 2.30674 0.69859 -0.66328 H 2.91517 1.25508 -1.39061 C 2.30666 -0.69815 -0.66356 H 2.91498 -1.25446 -1.39113 C 0.96589 -0.76126 1.43874 H -0.04481 -1.14639 1.74465 H 1.69295 -1.13082 2.21531 C 0.96568 0.76079 1.43914 H 1.69246 1.13026 2.21601 H -0.04532 1.14535 1.74477 C 1.37048 -1.35542 0.13394 H 1.21165 -2.44123 0.03004 C 1.37066 1.35559 0.13461 H 1.21186 2.44146 0.03151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4095 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4882 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.4161 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4096 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.7588 calculate D2E/DX2 analytically ! ! R7 R(2,19) 2.7581 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.4883 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.2205 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.4163 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.4101 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.6351 calculate D2E/DX2 analytically ! ! R14 R(4,22) 2.1706 calculate D2E/DX2 analytically ! ! R15 R(4,23) 2.5605 calculate D2E/DX2 analytically ! ! R16 R(5,10) 2.6435 calculate D2E/DX2 analytically ! ! R17 R(5,22) 2.4234 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0926 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.635 calculate D2E/DX2 analytically ! ! R20 R(6,20) 2.1701 calculate D2E/DX2 analytically ! ! R21 R(6,21) 2.5597 calculate D2E/DX2 analytically ! ! R22 R(7,12) 2.6436 calculate D2E/DX2 analytically ! ! R23 R(7,20) 2.423 calculate D2E/DX2 analytically ! ! R24 R(8,19) 2.6928 calculate D2E/DX2 analytically ! ! R25 R(9,15) 2.6922 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.0995 calculate D2E/DX2 analytically ! ! R27 R(10,12) 1.3967 calculate D2E/DX2 analytically ! ! R28 R(10,22) 1.3945 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.0995 calculate D2E/DX2 analytically ! ! R30 R(12,20) 1.3944 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.124 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.1262 calculate D2E/DX2 analytically ! ! R33 R(14,17) 1.5221 calculate D2E/DX2 analytically ! ! R34 R(14,20) 1.4897 calculate D2E/DX2 analytically ! ! R35 R(17,18) 1.1262 calculate D2E/DX2 analytically ! ! R36 R(17,19) 1.124 calculate D2E/DX2 analytically ! ! R37 R(17,22) 1.4898 calculate D2E/DX2 analytically ! ! R38 R(20,21) 1.1023 calculate D2E/DX2 analytically ! ! R39 R(22,23) 1.1023 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.0627 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 116.0891 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 134.848 calculate D2E/DX2 analytically ! ! A4 A(4,1,19) 92.3437 calculate D2E/DX2 analytically ! ! A5 A(1,2,3) 107.91 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 100.8719 calculate D2E/DX2 analytically ! ! A7 A(3,2,19) 100.8631 calculate D2E/DX2 analytically ! ! A8 A(15,2,19) 49.0898 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 109.0575 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 116.0794 calculate D2E/DX2 analytically ! ! A11 A(6,3,9) 134.8629 calculate D2E/DX2 analytically ! ! A12 A(6,3,15) 92.3446 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 120.4273 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 106.9809 calculate D2E/DX2 analytically ! ! A15 A(1,4,10) 130.9786 calculate D2E/DX2 analytically ! ! A16 A(1,4,22) 99.5923 calculate D2E/DX2 analytically ! ! A17 A(1,4,23) 89.629 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 125.9739 calculate D2E/DX2 analytically ! ! A19 A(5,4,23) 74.6745 calculate D2E/DX2 analytically ! ! A20 A(6,4,10) 89.8558 calculate D2E/DX2 analytically ! ! A21 A(6,4,22) 107.4391 calculate D2E/DX2 analytically ! ! A22 A(6,4,23) 132.6976 calculate D2E/DX2 analytically ! ! A23 A(10,4,23) 49.4046 calculate D2E/DX2 analytically ! ! A24 A(3,6,4) 106.9807 calculate D2E/DX2 analytically ! ! A25 A(3,6,7) 120.407 calculate D2E/DX2 analytically ! ! A26 A(3,6,12) 130.9783 calculate D2E/DX2 analytically ! ! A27 A(3,6,20) 99.5915 calculate D2E/DX2 analytically ! ! A28 A(3,6,21) 89.6322 calculate D2E/DX2 analytically ! ! A29 A(4,6,7) 125.9935 calculate D2E/DX2 analytically ! ! A30 A(4,6,12) 89.8539 calculate D2E/DX2 analytically ! ! A31 A(4,6,20) 107.4411 calculate D2E/DX2 analytically ! ! A32 A(4,6,21) 132.7097 calculate D2E/DX2 analytically ! ! A33 A(7,6,21) 74.6529 calculate D2E/DX2 analytically ! ! A34 A(12,6,21) 49.4102 calculate D2E/DX2 analytically ! ! A35 A(4,10,11) 115.7777 calculate D2E/DX2 analytically ! ! A36 A(4,10,12) 90.1373 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 91.9089 calculate D2E/DX2 analytically ! ! A38 A(5,10,12) 104.1909 calculate D2E/DX2 analytically ! ! A39 A(11,10,12) 120.3994 calculate D2E/DX2 analytically ! ! A40 A(11,10,22) 120.7653 calculate D2E/DX2 analytically ! ! A41 A(12,10,22) 118.1141 calculate D2E/DX2 analytically ! ! A42 A(6,12,10) 90.1529 calculate D2E/DX2 analytically ! ! A43 A(6,12,13) 115.7673 calculate D2E/DX2 analytically ! ! A44 A(7,12,10) 104.215 calculate D2E/DX2 analytically ! ! A45 A(7,12,13) 91.8989 calculate D2E/DX2 analytically ! ! A46 A(10,12,13) 120.4024 calculate D2E/DX2 analytically ! ! A47 A(10,12,20) 118.117 calculate D2E/DX2 analytically ! ! A48 A(13,12,20) 120.7582 calculate D2E/DX2 analytically ! ! A49 A(15,14,16) 106.2843 calculate D2E/DX2 analytically ! ! A50 A(15,14,17) 110.0255 calculate D2E/DX2 analytically ! ! A51 A(15,14,20) 110.2384 calculate D2E/DX2 analytically ! ! A52 A(16,14,17) 109.1511 calculate D2E/DX2 analytically ! ! A53 A(16,14,20) 107.323 calculate D2E/DX2 analytically ! ! A54 A(17,14,20) 113.523 calculate D2E/DX2 analytically ! ! A55 A(2,15,9) 48.361 calculate D2E/DX2 analytically ! ! A56 A(2,15,14) 112.0273 calculate D2E/DX2 analytically ! ! A57 A(3,15,14) 106.8158 calculate D2E/DX2 analytically ! ! A58 A(9,15,14) 125.7926 calculate D2E/DX2 analytically ! ! A59 A(14,17,18) 109.1583 calculate D2E/DX2 analytically ! ! A60 A(14,17,19) 110.0188 calculate D2E/DX2 analytically ! ! A61 A(14,17,22) 113.5136 calculate D2E/DX2 analytically ! ! A62 A(18,17,19) 106.2995 calculate D2E/DX2 analytically ! ! A63 A(18,17,22) 107.3151 calculate D2E/DX2 analytically ! ! A64 A(19,17,22) 110.242 calculate D2E/DX2 analytically ! ! A65 A(1,19,17) 106.8386 calculate D2E/DX2 analytically ! ! A66 A(2,19,8) 48.3657 calculate D2E/DX2 analytically ! ! A67 A(2,19,17) 112.0626 calculate D2E/DX2 analytically ! ! A68 A(8,19,17) 125.7978 calculate D2E/DX2 analytically ! ! A69 A(6,20,14) 99.8128 calculate D2E/DX2 analytically ! ! A70 A(7,20,14) 126.2015 calculate D2E/DX2 analytically ! ! A71 A(7,20,21) 81.1671 calculate D2E/DX2 analytically ! ! A72 A(12,20,14) 119.6875 calculate D2E/DX2 analytically ! ! A73 A(12,20,21) 120.4737 calculate D2E/DX2 analytically ! ! A74 A(14,20,21) 115.8692 calculate D2E/DX2 analytically ! ! A75 A(4,22,17) 99.7954 calculate D2E/DX2 analytically ! ! A76 A(5,22,17) 126.1815 calculate D2E/DX2 analytically ! ! A77 A(5,22,23) 81.2056 calculate D2E/DX2 analytically ! ! A78 A(10,22,17) 119.6954 calculate D2E/DX2 analytically ! ! A79 A(10,22,23) 120.4865 calculate D2E/DX2 analytically ! ! A80 A(17,22,23) 115.8522 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.8959 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,15) 62.0289 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9766 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,15) -118.0987 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 153.6348 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 0.5536 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,10) -104.6213 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,22) -111.1252 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,23) -134.4442 calculate D2E/DX2 analytically ! ! D10 D(8,1,4,5) -26.2036 calculate D2E/DX2 analytically ! ! D11 D(8,1,4,6) -179.2849 calculate D2E/DX2 analytically ! ! D12 D(8,1,4,10) 75.5403 calculate D2E/DX2 analytically ! ! D13 D(8,1,4,22) 69.0364 calculate D2E/DX2 analytically ! ! D14 D(8,1,4,23) 45.7174 calculate D2E/DX2 analytically ! ! D15 D(19,1,4,5) -117.4894 calculate D2E/DX2 analytically ! ! D16 D(19,1,4,6) 89.4294 calculate D2E/DX2 analytically ! ! D17 D(19,1,4,10) -15.7455 calculate D2E/DX2 analytically ! ! D18 D(19,1,4,22) -22.2494 calculate D2E/DX2 analytically ! ! D19 D(19,1,4,23) -45.5684 calculate D2E/DX2 analytically ! ! D20 D(4,1,19,17) -4.0042 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,6) 0.8935 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,9) -179.0021 calculate D2E/DX2 analytically ! ! D23 D(19,2,3,6) -62.0446 calculate D2E/DX2 analytically ! ! D24 D(19,2,3,9) 118.0598 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,9) -137.5717 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,14) -18.592 calculate D2E/DX2 analytically ! ! D27 D(19,2,15,9) -172.7501 calculate D2E/DX2 analytically ! ! D28 D(19,2,15,14) -53.7704 calculate D2E/DX2 analytically ! ! D29 D(3,2,19,8) 137.5673 calculate D2E/DX2 analytically ! ! D30 D(3,2,19,17) 18.6088 calculate D2E/DX2 analytically ! ! D31 D(15,2,19,8) 172.7308 calculate D2E/DX2 analytically ! ! D32 D(15,2,19,17) 53.7722 calculate D2E/DX2 analytically ! ! D33 D(2,3,6,4) -0.5473 calculate D2E/DX2 analytically ! ! D34 D(2,3,6,7) -153.6335 calculate D2E/DX2 analytically ! ! D35 D(2,3,6,12) 104.6245 calculate D2E/DX2 analytically ! ! D36 D(2,3,6,20) 111.1333 calculate D2E/DX2 analytically ! ! D37 D(2,3,6,21) 134.4649 calculate D2E/DX2 analytically ! ! D38 D(9,3,6,4) 179.3204 calculate D2E/DX2 analytically ! ! D39 D(9,3,6,7) 26.2343 calculate D2E/DX2 analytically ! ! D40 D(9,3,6,12) -75.5078 calculate D2E/DX2 analytically ! ! D41 D(9,3,6,20) -68.999 calculate D2E/DX2 analytically ! ! D42 D(9,3,6,21) -45.6674 calculate D2E/DX2 analytically ! ! D43 D(15,3,6,4) -89.4452 calculate D2E/DX2 analytically ! ! D44 D(15,3,6,7) 117.4686 calculate D2E/DX2 analytically ! ! D45 D(15,3,6,12) 15.7265 calculate D2E/DX2 analytically ! ! D46 D(15,3,6,20) 22.2354 calculate D2E/DX2 analytically ! ! D47 D(15,3,6,21) 45.567 calculate D2E/DX2 analytically ! ! D48 D(6,3,15,14) 4.0304 calculate D2E/DX2 analytically ! ! D49 D(1,4,6,3) -0.0037 calculate D2E/DX2 analytically ! ! D50 D(1,4,6,7) 151.1471 calculate D2E/DX2 analytically ! ! D51 D(1,4,6,12) -133.2306 calculate D2E/DX2 analytically ! ! D52 D(1,4,6,20) -106.1773 calculate D2E/DX2 analytically ! ! D53 D(1,4,6,21) -105.8312 calculate D2E/DX2 analytically ! ! D54 D(5,4,6,3) -151.1634 calculate D2E/DX2 analytically ! ! D55 D(5,4,6,7) -0.0127 calculate D2E/DX2 analytically ! ! D56 D(5,4,6,12) 75.6097 calculate D2E/DX2 analytically ! ! D57 D(5,4,6,20) 102.663 calculate D2E/DX2 analytically ! ! D58 D(5,4,6,21) 103.0091 calculate D2E/DX2 analytically ! ! D59 D(10,4,6,3) 133.2244 calculate D2E/DX2 analytically ! ! D60 D(10,4,6,7) -75.6248 calculate D2E/DX2 analytically ! ! D61 D(10,4,6,12) -0.0025 calculate D2E/DX2 analytically ! ! D62 D(10,4,6,20) 27.0508 calculate D2E/DX2 analytically ! ! D63 D(10,4,6,21) 27.3969 calculate D2E/DX2 analytically ! ! D64 D(22,4,6,3) 106.1701 calculate D2E/DX2 analytically ! ! D65 D(22,4,6,7) -102.6792 calculate D2E/DX2 analytically ! ! D66 D(22,4,6,12) -27.0568 calculate D2E/DX2 analytically ! ! D67 D(22,4,6,20) -0.0035 calculate D2E/DX2 analytically ! ! D68 D(22,4,6,21) 0.3426 calculate D2E/DX2 analytically ! ! D69 D(23,4,6,3) 105.8123 calculate D2E/DX2 analytically ! ! D70 D(23,4,6,7) -103.037 calculate D2E/DX2 analytically ! ! D71 D(23,4,6,12) -27.4146 calculate D2E/DX2 analytically ! ! D72 D(23,4,6,20) -0.3613 calculate D2E/DX2 analytically ! ! D73 D(23,4,6,21) -0.0152 calculate D2E/DX2 analytically ! ! D74 D(1,4,10,11) -123.1018 calculate D2E/DX2 analytically ! ! D75 D(1,4,10,12) 112.6276 calculate D2E/DX2 analytically ! ! D76 D(6,4,10,11) 124.2753 calculate D2E/DX2 analytically ! ! D77 D(6,4,10,12) 0.0046 calculate D2E/DX2 analytically ! ! D78 D(23,4,10,11) -82.1868 calculate D2E/DX2 analytically ! ! D79 D(23,4,10,12) 153.5425 calculate D2E/DX2 analytically ! ! D80 D(1,4,22,17) 49.9249 calculate D2E/DX2 analytically ! ! D81 D(6,4,22,17) -61.3937 calculate D2E/DX2 analytically ! ! D82 D(4,5,10,22) -59.1529 calculate D2E/DX2 analytically ! ! D83 D(3,6,12,10) -112.6161 calculate D2E/DX2 analytically ! ! D84 D(3,6,12,13) 123.104 calculate D2E/DX2 analytically ! ! D85 D(4,6,12,10) 0.0046 calculate D2E/DX2 analytically ! ! D86 D(4,6,12,13) -124.2753 calculate D2E/DX2 analytically ! ! D87 D(21,6,12,10) -153.5534 calculate D2E/DX2 analytically ! ! D88 D(21,6,12,13) 82.1666 calculate D2E/DX2 analytically ! ! D89 D(3,6,20,14) -49.9205 calculate D2E/DX2 analytically ! ! D90 D(4,6,20,14) 61.3981 calculate D2E/DX2 analytically ! ! D91 D(6,7,12,20) 59.1672 calculate D2E/DX2 analytically ! ! D92 D(4,10,12,6) -0.0025 calculate D2E/DX2 analytically ! ! D93 D(4,10,12,7) 19.5165 calculate D2E/DX2 analytically ! ! D94 D(4,10,12,13) 120.3681 calculate D2E/DX2 analytically ! ! D95 D(4,10,12,20) -49.9684 calculate D2E/DX2 analytically ! ! D96 D(5,10,12,6) -19.5268 calculate D2E/DX2 analytically ! ! D97 D(5,10,12,7) -0.0078 calculate D2E/DX2 analytically ! ! D98 D(5,10,12,13) 100.8438 calculate D2E/DX2 analytically ! ! D99 D(5,10,12,20) -69.4928 calculate D2E/DX2 analytically ! ! D100 D(11,10,12,6) -120.374 calculate D2E/DX2 analytically ! ! D101 D(11,10,12,7) -100.855 calculate D2E/DX2 analytically ! ! D102 D(11,10,12,13) -0.0034 calculate D2E/DX2 analytically ! ! D103 D(11,10,12,20) -170.34 calculate D2E/DX2 analytically ! ! D104 D(22,10,12,6) 49.9712 calculate D2E/DX2 analytically ! ! D105 D(22,10,12,7) 69.4902 calculate D2E/DX2 analytically ! ! D106 D(22,10,12,13) 170.3418 calculate D2E/DX2 analytically ! ! D107 D(22,10,12,20) 0.0052 calculate D2E/DX2 analytically ! ! D108 D(11,10,22,17) -155.3361 calculate D2E/DX2 analytically ! ! D109 D(11,10,22,23) 1.3353 calculate D2E/DX2 analytically ! ! D110 D(12,10,22,17) 34.3556 calculate D2E/DX2 analytically ! ! D111 D(12,10,22,23) -168.9731 calculate D2E/DX2 analytically ! ! D112 D(10,12,20,14) -34.3737 calculate D2E/DX2 analytically ! ! D113 D(10,12,20,21) 168.9616 calculate D2E/DX2 analytically ! ! D114 D(13,12,20,14) 155.3256 calculate D2E/DX2 analytically ! ! D115 D(13,12,20,21) -1.3391 calculate D2E/DX2 analytically ! ! D116 D(16,14,15,2) 169.4047 calculate D2E/DX2 analytically ! ! D117 D(16,14,15,3) -158.4416 calculate D2E/DX2 analytically ! ! D118 D(16,14,15,9) -136.8891 calculate D2E/DX2 analytically ! ! D119 D(17,14,15,2) 51.3551 calculate D2E/DX2 analytically ! ! D120 D(17,14,15,3) 83.5087 calculate D2E/DX2 analytically ! ! D121 D(17,14,15,9) 105.0612 calculate D2E/DX2 analytically ! ! D122 D(20,14,15,2) -74.5987 calculate D2E/DX2 analytically ! ! D123 D(20,14,15,3) -42.445 calculate D2E/DX2 analytically ! ! D124 D(20,14,15,9) -20.8925 calculate D2E/DX2 analytically ! ! D125 D(15,14,17,18) 116.2537 calculate D2E/DX2 analytically ! ! D126 D(15,14,17,19) -0.0289 calculate D2E/DX2 analytically ! ! D127 D(15,14,17,22) -124.0917 calculate D2E/DX2 analytically ! ! D128 D(16,14,17,18) -0.0103 calculate D2E/DX2 analytically ! ! D129 D(16,14,17,19) -116.2929 calculate D2E/DX2 analytically ! ! D130 D(16,14,17,22) 119.6443 calculate D2E/DX2 analytically ! ! D131 D(20,14,17,18) -119.6759 calculate D2E/DX2 analytically ! ! D132 D(20,14,17,19) 124.0415 calculate D2E/DX2 analytically ! ! D133 D(20,14,17,22) -0.0214 calculate D2E/DX2 analytically ! ! D134 D(15,14,20,6) 57.9712 calculate D2E/DX2 analytically ! ! D135 D(15,14,20,7) 52.8067 calculate D2E/DX2 analytically ! ! D136 D(15,14,20,12) 156.8572 calculate D2E/DX2 analytically ! ! D137 D(15,14,20,21) -45.4401 calculate D2E/DX2 analytically ! ! D138 D(16,14,20,6) 173.3152 calculate D2E/DX2 analytically ! ! D139 D(16,14,20,7) 168.1507 calculate D2E/DX2 analytically ! ! D140 D(16,14,20,12) -87.7988 calculate D2E/DX2 analytically ! ! D141 D(16,14,20,21) 69.9039 calculate D2E/DX2 analytically ! ! D142 D(17,14,20,6) -65.9835 calculate D2E/DX2 analytically ! ! D143 D(17,14,20,7) -71.1479 calculate D2E/DX2 analytically ! ! D144 D(17,14,20,12) 32.9026 calculate D2E/DX2 analytically ! ! D145 D(17,14,20,21) -169.3948 calculate D2E/DX2 analytically ! ! D146 D(14,17,19,1) -83.5081 calculate D2E/DX2 analytically ! ! D147 D(14,17,19,2) -51.3444 calculate D2E/DX2 analytically ! ! D148 D(14,17,19,8) -105.0774 calculate D2E/DX2 analytically ! ! D149 D(18,17,19,1) 158.4287 calculate D2E/DX2 analytically ! ! D150 D(18,17,19,2) -169.4076 calculate D2E/DX2 analytically ! ! D151 D(18,17,19,8) 136.8594 calculate D2E/DX2 analytically ! ! D152 D(22,17,19,1) 42.4312 calculate D2E/DX2 analytically ! ! D153 D(22,17,19,2) 74.5949 calculate D2E/DX2 analytically ! ! D154 D(22,17,19,8) 20.8619 calculate D2E/DX2 analytically ! ! D155 D(14,17,22,4) 65.9952 calculate D2E/DX2 analytically ! ! D156 D(14,17,22,5) 71.1434 calculate D2E/DX2 analytically ! ! D157 D(14,17,22,10) -32.8671 calculate D2E/DX2 analytically ! ! D158 D(14,17,22,23) 169.4174 calculate D2E/DX2 analytically ! ! D159 D(18,17,22,4) -173.3058 calculate D2E/DX2 analytically ! ! D160 D(18,17,22,5) -168.1576 calculate D2E/DX2 analytically ! ! D161 D(18,17,22,10) 87.8319 calculate D2E/DX2 analytically ! ! D162 D(18,17,22,23) -69.8835 calculate D2E/DX2 analytically ! ! D163 D(19,17,22,4) -57.9464 calculate D2E/DX2 analytically ! ! D164 D(19,17,22,5) -52.7982 calculate D2E/DX2 analytically ! ! D165 D(19,17,22,10) -156.8087 calculate D2E/DX2 analytically ! ! D166 D(19,17,22,23) 45.4759 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425179 1.139625 -0.238550 2 8 0 -2.077603 -0.000067 0.273401 3 6 0 -1.425051 -1.139745 -0.238680 4 6 0 -0.291980 0.705137 -1.099837 5 1 0 0.066556 1.347036 -1.908010 6 6 0 -0.291909 -0.704956 -1.099982 7 1 0 0.066417 -1.346944 -1.908152 8 8 0 -1.886010 2.218538 0.098196 9 8 0 -1.885611 -2.218534 0.098446 10 6 0 2.306735 0.698592 -0.663275 11 1 0 2.915170 1.255075 -1.390607 12 6 0 2.306659 -0.698153 -0.663558 13 1 0 2.914976 -1.254462 -1.391134 14 6 0 0.965891 -0.761264 1.438735 15 1 0 -0.044806 -1.146392 1.744645 16 1 0 1.692948 -1.130824 2.215309 17 6 0 0.965681 0.760791 1.439144 18 1 0 1.692458 1.130263 2.216006 19 1 0 -0.045323 1.145353 1.744766 20 6 0 1.370478 -1.355423 0.133940 21 1 0 1.211647 -2.441225 0.030035 22 6 0 1.370656 1.355591 0.134611 23 1 0 1.211857 2.441463 0.031505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409485 0.000000 3 C 2.279370 1.409580 0.000000 4 C 1.488199 2.360412 2.330028 0.000000 5 H 2.248419 3.342253 3.345988 1.092578 0.000000 6 C 2.329988 2.360456 1.488252 1.410093 2.234296 7 H 3.345961 3.342166 2.248232 2.234470 2.693980 8 O 1.220580 2.233744 3.406469 2.503317 2.932046 9 O 3.406288 2.233622 1.220473 3.538841 4.533223 10 C 3.781810 4.537390 4.181625 2.635137 2.643529 11 H 4.492126 5.410368 5.089167 3.266924 2.896682 12 C 4.181468 4.537287 3.781691 2.985379 3.278646 13 H 5.088914 5.410178 4.491898 3.769542 3.892101 14 C 3.484807 3.346682 2.945093 3.190128 4.056407 15 H 3.326314 2.758783 2.416340 3.402989 4.423966 16 H 4.571551 4.389382 3.967878 4.277953 5.078061 17 C 2.945231 3.346556 3.484642 2.833943 3.515046 18 H 3.967946 4.389159 4.571355 3.887614 4.438249 19 H 2.416108 2.758091 3.325565 2.889013 3.660050 20 C 3.765596 3.707520 2.828488 2.920938 3.629471 21 H 4.455051 4.103370 2.952666 3.665665 4.406606 22 C 2.828884 3.707770 3.765903 2.170555 2.423438 23 H 2.953247 4.103673 4.455484 2.560525 2.504237 6 7 8 9 10 6 C 0.000000 7 H 1.092559 0.000000 8 O 3.538871 4.533218 0.000000 9 O 2.503405 2.931982 4.437072 0.000000 10 C 2.985567 3.279171 4.524288 5.163875 0.000000 11 H 3.769820 3.892782 5.118215 6.109888 1.099490 12 C 2.634970 2.643601 5.163897 4.524084 1.396745 13 H 3.266625 2.896575 6.109771 5.118000 2.171211 14 C 2.833781 3.514787 4.337004 3.471466 2.889202 15 H 2.889261 3.659989 4.174156 2.692215 3.838201 16 H 3.887438 4.437932 5.339413 4.297709 3.465508 17 C 3.190158 4.056552 3.472076 4.336325 2.494486 18 H 4.278027 5.078311 4.298243 5.338640 2.975556 19 H 3.402505 4.423555 2.692777 4.172861 3.395649 20 C 2.170069 2.422971 4.835203 3.368729 2.393973 21 H 2.559736 2.503112 5.595848 3.106007 3.396814 22 C 2.921335 3.630099 3.369255 4.835179 1.394458 23 H 3.666269 4.407531 3.106594 5.595924 2.172344 11 12 13 14 15 11 H 0.000000 12 C 2.171171 0.000000 13 H 2.509537 1.099498 0.000000 14 C 3.983778 2.494249 3.471359 0.000000 15 H 4.935414 3.395548 4.313363 1.124016 0.000000 16 H 4.493214 2.975184 3.809865 1.126168 1.800432 17 C 3.471644 2.889307 3.983901 1.522055 2.179854 18 H 3.810283 3.465867 4.493654 2.170236 2.902314 19 H 4.313597 3.838015 4.935215 2.179770 2.291745 20 C 3.394852 1.394432 2.172905 1.489700 2.154320 21 H 4.310783 2.172193 2.515841 2.206151 2.489007 22 C 2.172997 2.393959 3.394878 2.519057 3.294793 23 H 2.516186 3.396895 4.310960 3.506887 4.169743 16 17 18 19 20 16 H 0.000000 17 C 2.170151 0.000000 18 H 2.261087 1.126157 0.000000 19 H 2.902409 1.124020 1.800605 0.000000 20 C 2.118143 2.519083 3.258421 3.294409 0.000000 21 H 2.593111 3.506992 4.214875 4.169391 1.102266 22 C 3.258134 1.489832 2.118144 2.154483 2.711014 23 H 4.214461 2.206062 2.592734 2.489109 3.801578 21 22 23 21 H 0.000000 22 C 3.801583 0.000000 23 H 4.882688 1.102255 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425179 1.139625 -0.238550 2 8 0 -2.077603 -0.000067 0.273401 3 6 0 -1.425051 -1.139745 -0.238680 4 6 0 -0.291980 0.705137 -1.099837 5 1 0 0.066556 1.347036 -1.908010 6 6 0 -0.291909 -0.704956 -1.099982 7 1 0 0.066417 -1.346944 -1.908152 8 8 0 -1.886010 2.218538 0.098196 9 8 0 -1.885611 -2.218534 0.098446 10 6 0 2.306735 0.698592 -0.663275 11 1 0 2.915170 1.255075 -1.390607 12 6 0 2.306659 -0.698153 -0.663558 13 1 0 2.914976 -1.254462 -1.391134 14 6 0 0.965891 -0.761264 1.438735 15 1 0 -0.044806 -1.146392 1.744645 16 1 0 1.692948 -1.130824 2.215309 17 6 0 0.965681 0.760791 1.439144 18 1 0 1.692458 1.130263 2.216006 19 1 0 -0.045323 1.145353 1.744766 20 6 0 1.370478 -1.355423 0.133940 21 1 0 1.211647 -2.441225 0.030035 22 6 0 1.370656 1.355591 0.134611 23 1 0 1.211857 2.441463 0.031505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202001 0.8808437 0.6754458 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.5651536601 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=895364. SCF Done: E(RAM1) = -0.504196793096E-01 A.U. after 17 cycles Convg = 0.3074D-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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.00D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.69D-03 Max=3.84D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.43D-04 Max=6.67D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.27D-04 Max=1.87D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.82D-05 Max=4.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.39D-06 Max=9.46D-05 LinEq1: Iter= 6 NonCon= 12 RMS=1.68D-06 Max=1.64D-05 LinEq1: Iter= 7 NonCon= 0 RMS=4.04D-07 Max=5.32D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. 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 -- -1.55562 -1.45668 -1.44458 -1.36911 -1.23241 Alpha occ. eigenvalues -- -1.19013 -1.18107 -0.97162 -0.89234 -0.86948 Alpha occ. eigenvalues -- -0.83230 -0.81030 -0.67968 -0.66424 -0.65441 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59051 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54278 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46965 -0.45536 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43246 -0.42543 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04044 -0.02013 0.03384 0.05261 0.06310 Alpha virt. eigenvalues -- 0.06704 0.09313 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13247 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677350 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.264440 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677358 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205235 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829359 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205122 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 H 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 0.829377 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263333 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263237 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148976 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859914 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148972 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859931 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151537 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892512 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.897095 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.151510 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897080 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892496 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.080726 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861885 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.080683 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861873 Mulliken atomic charges: 1 1 C 0.322650 2 O -0.264440 3 C 0.322642 4 C -0.205235 5 H 0.170641 6 C -0.205122 7 H 0.170623 8 O -0.263333 9 O -0.263237 10 C -0.148976 11 H 0.140086 12 C -0.148972 13 H 0.140069 14 C -0.151537 15 H 0.107488 16 H 0.102905 17 C -0.151510 18 H 0.102920 19 H 0.107504 20 C -0.080726 21 H 0.138115 22 C -0.080683 23 H 0.138127 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322650 2 O -0.264440 3 C 0.322642 4 C -0.034595 6 C -0.034499 8 O -0.263333 9 O -0.263237 10 C -0.008890 12 C -0.008903 14 C 0.058856 17 C 0.058915 20 C 0.057389 22 C 0.057444 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.322650 2 O -0.264440 3 C 0.322642 4 C -0.205235 5 H 0.170641 6 C -0.205122 7 H 0.170623 8 O -0.263333 9 O -0.263237 10 C -0.148976 11 H 0.140086 12 C -0.148972 13 H 0.140069 14 C -0.151537 15 H 0.107488 16 H 0.102905 17 C -0.151510 18 H 0.102920 19 H 0.107504 20 C -0.080726 21 H 0.138115 22 C -0.080683 23 H 0.138127 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.322650 2 O -0.264440 3 C 0.322642 4 C -0.034595 5 H 0.000000 6 C -0.034499 7 H 0.000000 8 O -0.263333 9 O -0.263237 10 C -0.008890 11 H 0.000000 12 C -0.008903 13 H 0.000000 14 C 0.058856 15 H 0.000000 16 H 0.000000 17 C 0.058915 18 H 0.000000 19 H 0.000000 20 C 0.057389 21 H 0.000000 22 C 0.057444 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2725 Y= -0.0013 Z= -1.7795 Tot= 5.5647 N-N= 4.705651536601D+02 E-N=-8.432812690356D+02 KE=-4.715069419593D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.620 -0.006 117.853 -8.102 0.006 51.678 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014232 0.000216181 -0.000015475 2 8 0.000001344 -0.000012099 0.000016476 3 6 0.000063844 0.000019143 -0.000010736 4 6 0.000022367 0.000029963 0.000017708 5 1 -0.000022757 0.000013060 0.000007578 6 6 -0.000027752 -0.000060581 0.000057313 7 1 -0.000011350 0.000005620 -0.000028045 8 8 0.000036285 -0.000024040 -0.000032618 9 8 -0.000035559 -0.000168278 -0.000008200 10 6 -0.000052540 0.000018687 0.000050567 11 1 0.000000568 -0.000005203 0.000005676 12 6 -0.000010784 0.000000020 -0.000012916 13 1 0.000006109 0.000016462 0.000003574 14 6 -0.000024739 -0.000018150 0.000053883 15 1 -0.000007836 0.000001310 0.000011426 16 1 0.000004278 -0.000011054 -0.000007079 17 6 0.000009742 0.000019231 -0.000078576 18 1 -0.000011618 0.000004401 0.000002142 19 1 0.000013747 0.000015289 0.000013278 20 6 0.000044333 0.000003103 -0.000051099 21 1 0.000000713 0.000007419 0.000021549 22 6 0.000016378 -0.000057295 -0.000003807 23 1 -0.000000540 -0.000013191 -0.000012622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216181 RMS 0.000042196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122289 RMS 0.000016552 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03587 0.00049 0.00164 0.00278 0.00356 Eigenvalues --- 0.00392 0.00423 0.00700 0.00776 0.00783 Eigenvalues --- 0.00865 0.00910 0.01025 0.01218 0.01311 Eigenvalues --- 0.01373 0.01562 0.01609 0.01808 0.01810 Eigenvalues --- 0.01945 0.02344 0.02680 0.02967 0.03105 Eigenvalues --- 0.03694 0.03799 0.03807 0.03898 0.03994 Eigenvalues --- 0.04124 0.05228 0.05570 0.06126 0.07286 Eigenvalues --- 0.08020 0.09747 0.09793 0.10495 0.14775 Eigenvalues --- 0.17878 0.19873 0.21800 0.24365 0.25231 Eigenvalues --- 0.26078 0.27491 0.27643 0.29113 0.29234 Eigenvalues --- 0.32169 0.32427 0.33762 0.33992 0.34457 Eigenvalues --- 0.36151 0.36408 0.41598 0.44963 0.48401 Eigenvalues --- 0.62724 0.94796 0.95507 Eigenvectors required to have negative eigenvalues: R20 R14 R15 R21 R23 1 0.36152 0.36136 0.21599 0.21595 0.16577 R17 R19 R13 D50 D54 1 0.16569 0.13956 0.13952 0.13162 -0.13157 RFO step: Lambda0=3.854793876D-09 Lambda=-3.47999813D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018832 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66354 0.00008 0.00000 0.00028 0.00028 2.66382 R2 2.81229 -0.00002 0.00000 -0.00001 -0.00001 2.81227 R3 2.30656 -0.00005 0.00000 -0.00009 -0.00009 2.30648 R4 4.56578 -0.00001 0.00000 0.00025 0.00025 4.56603 R5 2.66372 0.00007 0.00000 0.00010 0.00010 2.66382 R6 5.21334 0.00001 0.00000 -0.00139 -0.00139 5.21195 R7 5.21204 0.00001 0.00000 -0.00008 -0.00008 5.21196 R8 2.81239 -0.00002 0.00000 -0.00012 -0.00012 2.81227 R9 2.30636 0.00012 0.00000 0.00012 0.00012 2.30648 R10 4.56622 -0.00001 0.00000 -0.00019 -0.00019 4.56603 R11 2.06467 -0.00001 0.00000 0.00000 0.00000 2.06467 R12 2.66469 0.00007 0.00000 0.00003 0.00003 2.66472 R13 4.97969 -0.00002 0.00000 -0.00010 -0.00010 4.97959 R14 4.10176 -0.00001 0.00000 -0.00030 -0.00030 4.10145 R15 4.83869 -0.00002 0.00000 -0.00064 -0.00064 4.83805 R16 4.99555 0.00001 0.00000 0.00050 0.00050 4.99605 R17 4.57963 0.00000 0.00000 0.00005 0.00005 4.57969 R18 2.06464 0.00001 0.00000 0.00004 0.00004 2.06467 R19 4.97937 0.00000 0.00000 0.00022 0.00022 4.97959 R20 4.10084 0.00000 0.00000 0.00062 0.00062 4.10145 R21 4.83720 0.00000 0.00000 0.00085 0.00085 4.83805 R22 4.99568 0.00001 0.00000 0.00036 0.00036 4.99604 R23 4.57875 0.00001 0.00000 0.00094 0.00094 4.57969 R24 5.08861 0.00000 0.00000 0.00047 0.00047 5.08908 R25 5.08755 0.00004 0.00000 0.00153 0.00153 5.08908 R26 2.07774 -0.00001 0.00000 -0.00001 -0.00001 2.07773 R27 2.63947 -0.00002 0.00000 0.00003 0.00003 2.63950 R28 2.63514 -0.00005 0.00000 -0.00015 -0.00015 2.63499 R29 2.07775 -0.00001 0.00000 -0.00002 -0.00002 2.07773 R30 2.63510 -0.00002 0.00000 -0.00011 -0.00011 2.63499 R31 2.12408 0.00001 0.00000 0.00000 0.00000 2.12409 R32 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R33 2.87627 0.00004 0.00000 0.00005 0.00005 2.87632 R34 2.81512 0.00002 0.00000 0.00012 0.00012 2.81524 R35 2.12813 0.00000 0.00000 0.00002 0.00002 2.12815 R36 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R37 2.81537 -0.00003 0.00000 -0.00013 -0.00013 2.81524 R38 2.08298 -0.00001 0.00000 -0.00003 -0.00003 2.08295 R39 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 A1 1.90350 -0.00005 0.00000 -0.00021 -0.00021 1.90330 A2 2.02614 0.00005 0.00000 0.00018 0.00018 2.02631 A3 2.35354 0.00000 0.00000 0.00003 0.00003 2.35357 A4 1.61170 -0.00001 0.00000 0.00008 0.00008 1.61178 A5 1.88338 0.00004 0.00000 0.00012 0.00012 1.88351 A6 1.76055 0.00003 0.00000 0.00031 0.00031 1.76086 A7 1.76039 0.00001 0.00000 0.00047 0.00047 1.76086 A8 0.85678 0.00002 0.00000 0.00019 0.00019 0.85697 A9 1.90341 -0.00003 0.00000 -0.00012 -0.00012 1.90330 A10 2.02597 0.00006 0.00000 0.00035 0.00035 2.02631 A11 2.35380 -0.00003 0.00000 -0.00023 -0.00023 2.35357 A12 1.61172 0.00001 0.00000 0.00006 0.00006 1.61178 A13 2.10185 -0.00002 0.00000 -0.00030 -0.00030 2.10155 A14 1.86717 0.00002 0.00000 0.00009 0.00009 1.86726 A15 2.28601 -0.00001 0.00000 -0.00008 -0.00008 2.28593 A16 1.73821 0.00000 0.00000 -0.00005 -0.00005 1.73816 A17 1.56432 -0.00001 0.00000 -0.00005 -0.00005 1.56427 A18 2.19866 0.00000 0.00000 0.00012 0.00012 2.19878 A19 1.30332 0.00000 0.00000 0.00000 0.00000 1.30331 A20 1.56828 -0.00001 0.00000 -0.00002 -0.00002 1.56826 A21 1.87517 -0.00001 0.00000 0.00000 0.00000 1.87516 A22 2.31601 -0.00001 0.00000 0.00007 0.00007 2.31608 A23 0.86227 -0.00001 0.00000 0.00001 0.00001 0.86229 A24 1.86717 0.00002 0.00000 0.00010 0.00010 1.86726 A25 2.10150 0.00000 0.00000 0.00006 0.00006 2.10155 A26 2.28600 -0.00001 0.00000 -0.00007 -0.00007 2.28593 A27 1.73820 0.00000 0.00000 -0.00004 -0.00004 1.73816 A28 1.56438 -0.00001 0.00000 -0.00011 -0.00011 1.56427 A29 2.19900 -0.00002 0.00000 -0.00022 -0.00022 2.19878 A30 1.56825 -0.00001 0.00000 0.00002 0.00002 1.56826 A31 1.87520 0.00000 0.00000 -0.00004 -0.00004 1.87516 A32 2.31622 0.00000 0.00000 -0.00014 -0.00014 2.31608 A33 1.30294 0.00001 0.00000 0.00038 0.00038 1.30332 A34 0.86237 0.00000 0.00000 -0.00008 -0.00008 0.86229 A35 2.02070 0.00000 0.00000 0.00000 0.00000 2.02070 A36 1.57319 0.00001 0.00000 0.00014 0.00014 1.57333 A37 1.60411 0.00000 0.00000 0.00002 0.00002 1.60413 A38 1.81847 0.00001 0.00000 0.00017 0.00017 1.81865 A39 2.10137 -0.00002 0.00000 -0.00008 -0.00008 2.10129 A40 2.10775 0.00000 0.00000 0.00004 0.00004 2.10780 A41 2.06148 0.00001 0.00000 0.00004 0.00004 2.06152 A42 1.57347 0.00000 0.00000 -0.00014 -0.00014 1.57333 A43 2.02052 0.00000 0.00000 0.00018 0.00018 2.02070 A44 1.81889 0.00000 0.00000 -0.00025 -0.00025 1.81865 A45 1.60394 0.00000 0.00000 0.00019 0.00019 1.60413 A46 2.10142 -0.00001 0.00000 -0.00013 -0.00013 2.10129 A47 2.06153 0.00001 0.00000 -0.00001 -0.00001 2.06152 A48 2.10763 0.00000 0.00000 0.00017 0.00017 2.10780 A49 1.85501 -0.00001 0.00000 0.00002 0.00002 1.85503 A50 1.92031 0.00002 0.00000 0.00000 0.00000 1.92031 A51 1.92402 0.00000 0.00000 0.00013 0.00013 1.92416 A52 1.90505 0.00000 0.00000 0.00009 0.00009 1.90514 A53 1.87314 0.00000 0.00000 -0.00014 -0.00014 1.87300 A54 1.98135 -0.00002 0.00000 -0.00010 -0.00010 1.98125 A55 0.84406 0.00005 0.00000 0.00014 0.00014 0.84420 A56 1.95524 -0.00002 0.00000 0.00016 0.00016 1.95541 A57 1.86429 -0.00001 0.00000 0.00009 0.00009 1.86438 A58 2.19549 0.00000 0.00000 -0.00016 -0.00016 2.19533 A59 1.90517 -0.00001 0.00000 -0.00003 -0.00003 1.90514 A60 1.92019 0.00001 0.00000 0.00012 0.00012 1.92031 A61 1.98119 0.00001 0.00000 0.00007 0.00007 1.98125 A62 1.85528 -0.00001 0.00000 -0.00025 -0.00025 1.85503 A63 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A64 1.92409 -0.00001 0.00000 0.00007 0.00007 1.92416 A65 1.86469 0.00000 0.00000 -0.00031 -0.00031 1.86438 A66 0.84414 0.00002 0.00000 0.00005 0.00005 0.84420 A67 1.95586 -0.00002 0.00000 -0.00045 -0.00045 1.95541 A68 2.19559 -0.00001 0.00000 -0.00025 -0.00025 2.19533 A69 1.74206 0.00000 0.00000 -0.00023 -0.00023 1.74184 A70 2.20263 0.00000 0.00000 -0.00030 -0.00030 2.20233 A71 1.41663 0.00001 0.00000 0.00035 0.00035 1.41699 A72 2.08894 -0.00001 0.00000 0.00013 0.00013 2.08907 A73 2.10266 0.00002 0.00000 0.00015 0.00015 2.10281 A74 2.02230 -0.00001 0.00000 -0.00021 -0.00021 2.02209 A75 1.74176 0.00000 0.00000 0.00008 0.00008 1.74184 A76 2.20228 0.00000 0.00000 0.00005 0.00005 2.20233 A77 1.41730 -0.00001 0.00000 -0.00032 -0.00032 1.41699 A78 2.08908 0.00000 0.00000 -0.00001 -0.00001 2.08907 A79 2.10289 0.00000 0.00000 -0.00007 -0.00007 2.10281 A80 2.02200 0.00000 0.00000 0.00009 0.00009 2.02209 D1 -0.01564 0.00000 0.00000 -0.00050 -0.00050 -0.01613 D2 1.08261 0.00000 0.00000 -0.00001 -0.00001 1.08260 D3 3.12373 0.00000 0.00000 -0.00058 -0.00058 3.12315 D4 -2.06121 0.00000 0.00000 -0.00009 -0.00009 -2.06130 D5 2.68143 0.00001 0.00000 0.00015 0.00015 2.68159 D6 0.00966 0.00000 0.00000 0.00026 0.00026 0.00992 D7 -1.82599 0.00000 0.00000 0.00024 0.00024 -1.82575 D8 -1.93950 0.00001 0.00000 0.00026 0.00026 -1.93924 D9 -2.34649 0.00001 0.00000 0.00018 0.00018 -2.34631 D10 -0.45734 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0.00002 -0.93845 D29 2.40100 0.00000 0.00000 -0.00026 -0.00026 2.40074 D30 0.32478 0.00000 0.00000 -0.00029 -0.00029 0.32450 D31 3.01472 -0.00001 0.00000 -0.00003 -0.00003 3.01469 D32 0.93850 -0.00001 0.00000 -0.00005 -0.00005 0.93845 D33 -0.00955 0.00000 0.00000 -0.00037 -0.00037 -0.00992 D34 -2.68141 0.00001 0.00000 -0.00018 -0.00018 -2.68159 D35 1.82604 0.00001 0.00000 -0.00029 -0.00029 1.82575 D36 1.93964 0.00000 0.00000 -0.00040 -0.00040 1.93924 D37 2.34686 0.00000 0.00000 -0.00054 -0.00054 2.34631 D38 3.12973 0.00000 0.00000 -0.00098 -0.00098 3.12875 D39 0.45787 0.00000 0.00000 -0.00079 -0.00079 0.45709 D40 -1.31786 0.00000 0.00000 -0.00091 -0.00091 -1.31876 D41 -1.20426 0.00000 0.00000 -0.00101 -0.00101 -1.20527 D42 -0.79705 0.00000 0.00000 -0.00115 -0.00115 -0.79820 D43 -1.56111 0.00001 0.00000 0.00019 0.00019 -1.56092 D44 2.05021 0.00001 0.00000 0.00039 0.00039 2.05060 D45 0.27448 0.00001 0.00000 0.00027 0.00027 0.27475 D46 0.38808 0.00001 0.00000 0.00016 0.00016 0.38824 D47 0.79529 0.00000 0.00000 0.00002 0.00002 0.79531 D48 0.07034 0.00000 0.00000 -0.00029 -0.00029 0.07006 D49 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D50 2.63801 0.00000 0.00000 -0.00004 -0.00004 2.63797 D51 -2.32531 0.00000 0.00000 0.00011 0.00011 -2.32520 D52 -1.85314 -0.00001 0.00000 0.00009 0.00009 -1.85306 D53 -1.84710 -0.00001 0.00000 0.00021 0.00021 -1.84690 D54 -2.63830 0.00000 0.00000 0.00033 0.00033 -2.63797 D55 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D56 1.31964 0.00000 0.00000 0.00037 0.00037 1.32001 D57 1.79181 0.00000 0.00000 0.00035 0.00035 1.79216 D58 1.79785 0.00000 0.00000 0.00047 0.00047 1.79832 D59 2.32521 -0.00001 0.00000 0.00000 0.00000 2.32520 D60 -1.31990 -0.00001 0.00000 -0.00011 -0.00011 -1.32001 D61 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D62 0.47213 -0.00001 0.00000 0.00002 0.00002 0.47215 D63 0.47817 -0.00001 0.00000 0.00014 0.00014 0.47831 D64 1.85302 0.00000 0.00000 0.00004 0.00004 1.85306 D65 -1.79209 0.00000 0.00000 -0.00006 -0.00006 -1.79215 D66 -0.47223 0.00000 0.00000 0.00009 0.00009 -0.47214 D67 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D68 0.00598 0.00000 0.00000 0.00018 0.00018 0.00616 D69 1.84677 0.00000 0.00000 0.00013 0.00013 1.84690 D70 -1.79833 0.00001 0.00000 0.00002 0.00002 -1.79831 D71 -0.47848 0.00001 0.00000 0.00017 0.00017 -0.47830 D72 -0.00631 0.00000 0.00000 0.00015 0.00015 -0.00616 D73 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D74 -2.14853 0.00002 0.00000 -0.00001 -0.00001 -2.14854 D75 1.96572 0.00003 0.00000 0.00000 0.00000 1.96572 D76 2.16901 0.00000 0.00000 -0.00009 -0.00009 2.16892 D77 0.00008 0.00001 0.00000 -0.00008 -0.00008 0.00000 D78 -1.43443 0.00000 0.00000 0.00007 0.00007 -1.43436 D79 2.67982 0.00001 0.00000 0.00008 0.00008 2.67990 D80 0.87135 0.00001 0.00000 -0.00002 -0.00002 0.87133 D81 -1.07152 -0.00001 0.00000 -0.00010 -0.00010 -1.07162 D82 -1.03241 0.00000 0.00000 -0.00008 -0.00008 -1.03250 D83 -1.96552 -0.00001 0.00000 -0.00020 -0.00020 -1.96572 D84 2.14857 0.00000 0.00000 -0.00003 -0.00003 2.14854 D85 0.00008 0.00001 0.00000 -0.00008 -0.00008 0.00000 D86 -2.16901 0.00001 0.00000 0.00009 0.00009 -2.16892 D87 -2.68001 0.00000 0.00000 0.00011 0.00011 -2.67990 D88 1.43408 0.00001 0.00000 0.00028 0.00028 1.43436 D89 -0.87128 -0.00001 0.00000 -0.00006 -0.00006 -0.87134 D90 1.07160 0.00001 0.00000 0.00002 0.00002 1.07162 D91 1.03266 0.00000 0.00000 -0.00017 -0.00017 1.03249 D92 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D93 0.34063 0.00000 0.00000 0.00010 0.00010 0.34072 D94 2.10082 0.00000 0.00000 0.00012 0.00012 2.10094 D95 -0.87211 0.00000 0.00000 -0.00007 -0.00007 -0.87218 D96 -0.34081 0.00000 0.00000 0.00009 0.00009 -0.34072 D97 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D98 1.76006 0.00000 0.00000 0.00016 0.00016 1.76022 D99 -1.21288 0.00000 0.00000 -0.00002 -0.00002 -1.21290 D100 -2.10092 0.00000 0.00000 -0.00002 -0.00002 -2.10094 D101 -1.76025 0.00000 0.00000 0.00003 0.00003 -1.76022 D102 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D103 -2.97299 0.00000 0.00000 -0.00013 -0.00013 -2.97312 D104 0.87216 0.00000 0.00000 0.00002 0.00002 0.87218 D105 1.21283 0.00000 0.00000 0.00007 0.00007 1.21290 D106 2.97303 0.00001 0.00000 0.00009 0.00009 2.97312 D107 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D108 -2.71113 0.00000 0.00000 0.00008 0.00008 -2.71104 D109 0.02330 0.00000 0.00000 0.00012 0.00012 0.02342 D110 0.59962 0.00000 0.00000 0.00006 0.00006 0.59968 D111 -2.94914 -0.00001 0.00000 0.00009 0.00009 -2.94904 D112 -0.59993 0.00000 0.00000 0.00026 0.00026 -0.59968 D113 2.94894 0.00001 0.00000 0.00011 0.00011 2.94904 D114 2.71094 0.00000 0.00000 0.00010 0.00010 2.71104 D115 -0.02337 0.00000 0.00000 -0.00005 -0.00005 -0.02342 D116 2.95667 -0.00001 0.00000 -0.00003 -0.00003 2.95664 D117 -2.76533 0.00000 0.00000 0.00017 0.00017 -2.76516 D118 -2.38917 0.00003 0.00000 0.00024 0.00024 -2.38892 D119 0.89631 -0.00002 0.00000 -0.00015 -0.00015 0.89616 D120 1.45750 -0.00001 0.00000 0.00005 0.00005 1.45755 D121 1.83366 0.00002 0.00000 0.00012 0.00012 1.83379 D122 -1.30199 -0.00001 0.00000 -0.00012 -0.00012 -1.30211 D123 -0.74081 0.00000 0.00000 0.00008 0.00008 -0.74073 D124 -0.36464 0.00003 0.00000 0.00015 0.00015 -0.36449 D125 2.02901 0.00000 0.00000 0.00025 0.00025 2.02927 D126 -0.00050 0.00001 0.00000 0.00050 0.00050 0.00000 D127 -2.16581 0.00000 0.00000 0.00027 0.00027 -2.16554 D128 -0.00018 -0.00001 0.00000 0.00018 0.00018 0.00000 D129 -2.02969 0.00000 0.00000 0.00043 0.00043 -2.02927 D130 2.08819 -0.00001 0.00000 0.00019 0.00019 2.08838 D131 -2.08874 0.00000 0.00000 0.00036 0.00036 -2.08838 D132 2.16493 0.00001 0.00000 0.00061 0.00061 2.16554 D133 -0.00037 0.00000 0.00000 0.00037 0.00037 0.00000 D134 1.01179 0.00000 0.00000 -0.00014 -0.00014 1.01165 D135 0.92165 0.00001 0.00000 -0.00002 -0.00002 0.92163 D136 2.73768 0.00000 0.00000 -0.00038 -0.00038 2.73730 D137 -0.79308 0.00001 0.00000 -0.00016 -0.00016 -0.79324 D138 3.02492 0.00000 0.00000 -0.00013 -0.00013 3.02479 D139 2.93478 0.00000 0.00000 -0.00001 -0.00001 2.93478 D140 -1.53238 0.00000 0.00000 -0.00037 -0.00037 -1.53274 D141 1.22005 0.00000 0.00000 -0.00015 -0.00015 1.21991 D142 -1.15163 -0.00001 0.00000 -0.00017 -0.00017 -1.15180 D143 -1.24177 -0.00001 0.00000 -0.00005 -0.00005 -1.24182 D144 0.57426 -0.00001 0.00000 -0.00041 -0.00041 0.57385 D145 -2.95650 -0.00001 0.00000 -0.00019 -0.00019 -2.95669 D146 -1.45749 -0.00002 0.00000 -0.00005 -0.00005 -1.45755 D147 -0.89613 0.00000 0.00000 -0.00003 -0.00003 -0.89616 D148 -1.83395 -0.00001 0.00000 0.00016 0.00016 -1.83378 D149 2.76510 -0.00001 0.00000 0.00006 0.00006 2.76516 D150 -2.95672 0.00001 0.00000 0.00008 0.00008 -2.95664 D151 2.38865 0.00000 0.00000 0.00028 0.00028 2.38893 D152 0.74056 0.00000 0.00000 0.00017 0.00017 0.74073 D153 1.30193 0.00002 0.00000 0.00019 0.00019 1.30212 D154 0.36411 0.00000 0.00000 0.00039 0.00039 0.36449 D155 1.15183 0.00001 0.00000 -0.00003 -0.00003 1.15180 D156 1.24169 0.00002 0.00000 0.00013 0.00013 1.24182 D157 -0.57364 0.00000 0.00000 -0.00021 -0.00021 -0.57385 D158 2.95689 0.00001 0.00000 -0.00020 -0.00020 2.95669 D159 -3.02476 0.00001 0.00000 -0.00003 -0.00003 -3.02479 D160 -2.93490 0.00001 0.00000 0.00013 0.00013 -2.93477 D161 1.53296 0.00000 0.00000 -0.00021 -0.00021 1.53274 D162 -1.21970 0.00000 0.00000 -0.00021 -0.00021 -1.21990 D163 -1.01136 0.00000 0.00000 -0.00029 -0.00029 -1.01165 D164 -0.92150 0.00000 0.00000 -0.00013 -0.00013 -0.92163 D165 -2.73683 -0.00002 0.00000 -0.00047 -0.00047 -2.73730 D166 0.79370 -0.00001 0.00000 -0.00046 -0.00046 0.79324 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001782 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-1.720725D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4095 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.4882 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2206 -DE/DX = 0.0 ! ! R4 R(1,19) 2.4161 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4096 -DE/DX = 0.0001 ! ! R6 R(2,15) 2.7588 -DE/DX = 0.0 ! ! R7 R(2,19) 2.7581 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4883 -DE/DX = 0.0 ! ! R9 R(3,9) 1.2205 -DE/DX = 0.0001 ! ! R10 R(3,15) 2.4163 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.4101 -DE/DX = 0.0001 ! ! R13 R(4,10) 2.6351 -DE/DX = 0.0 ! ! R14 R(4,22) 2.1706 -DE/DX = 0.0 ! ! R15 R(4,23) 2.5605 -DE/DX = 0.0 ! ! R16 R(5,10) 2.6435 -DE/DX = 0.0 ! ! R17 R(5,22) 2.4234 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R19 R(6,12) 2.635 -DE/DX = 0.0 ! ! R20 R(6,20) 2.1701 -DE/DX = 0.0 ! ! R21 R(6,21) 2.5597 -DE/DX = 0.0 ! ! R22 R(7,12) 2.6436 -DE/DX = 0.0 ! ! R23 R(7,20) 2.423 -DE/DX = 0.0 ! ! R24 R(8,19) 2.6928 -DE/DX = 0.0 ! ! R25 R(9,15) 2.6922 -DE/DX = 0.0 ! ! R26 R(10,11) 1.0995 -DE/DX = 0.0 ! ! R27 R(10,12) 1.3967 -DE/DX = 0.0 ! ! R28 R(10,22) 1.3945 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0995 -DE/DX = 0.0 ! ! R30 R(12,20) 1.3944 -DE/DX = 0.0 ! ! R31 R(14,15) 1.124 -DE/DX = 0.0 ! ! R32 R(14,16) 1.1262 -DE/DX = 0.0 ! ! R33 R(14,17) 1.5221 -DE/DX = 0.0 ! ! R34 R(14,20) 1.4897 -DE/DX = 0.0 ! ! R35 R(17,18) 1.1262 -DE/DX = 0.0 ! ! R36 R(17,19) 1.124 -DE/DX = 0.0 ! ! R37 R(17,22) 1.4898 -DE/DX = 0.0 ! ! R38 R(20,21) 1.1023 -DE/DX = 0.0 ! ! R39 R(22,23) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.0627 -DE/DX = 0.0 ! ! A2 A(2,1,8) 116.0891 -DE/DX = 0.0001 ! ! A3 A(4,1,8) 134.848 -DE/DX = 0.0 ! ! A4 A(4,1,19) 92.3437 -DE/DX = 0.0 ! ! A5 A(1,2,3) 107.91 -DE/DX = 0.0 ! ! A6 A(1,2,15) 100.8719 -DE/DX = 0.0 ! ! A7 A(3,2,19) 100.8631 -DE/DX = 0.0 ! ! A8 A(15,2,19) 49.0898 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.0575 -DE/DX = 0.0 ! ! A10 A(2,3,9) 116.0794 -DE/DX = 0.0001 ! ! A11 A(6,3,9) 134.8629 -DE/DX = 0.0 ! ! A12 A(6,3,15) 92.3446 -DE/DX = 0.0 ! ! A13 A(1,4,5) 120.4273 -DE/DX = 0.0 ! ! A14 A(1,4,6) 106.9809 -DE/DX = 0.0 ! ! A15 A(1,4,10) 130.9786 -DE/DX = 0.0 ! ! A16 A(1,4,22) 99.5923 -DE/DX = 0.0 ! ! A17 A(1,4,23) 89.629 -DE/DX = 0.0 ! ! A18 A(5,4,6) 125.9739 -DE/DX = 0.0 ! ! A19 A(5,4,23) 74.6745 -DE/DX = 0.0 ! ! A20 A(6,4,10) 89.8558 -DE/DX = 0.0 ! ! A21 A(6,4,22) 107.4391 -DE/DX = 0.0 ! ! A22 A(6,4,23) 132.6976 -DE/DX = 0.0 ! ! A23 A(10,4,23) 49.4046 -DE/DX = 0.0 ! ! A24 A(3,6,4) 106.9807 -DE/DX = 0.0 ! ! A25 A(3,6,7) 120.407 -DE/DX = 0.0 ! ! A26 A(3,6,12) 130.9783 -DE/DX = 0.0 ! ! A27 A(3,6,20) 99.5915 -DE/DX = 0.0 ! ! A28 A(3,6,21) 89.6322 -DE/DX = 0.0 ! ! A29 A(4,6,7) 125.9935 -DE/DX = 0.0 ! ! A30 A(4,6,12) 89.8539 -DE/DX = 0.0 ! ! A31 A(4,6,20) 107.4411 -DE/DX = 0.0 ! ! A32 A(4,6,21) 132.7097 -DE/DX = 0.0 ! ! A33 A(7,6,21) 74.6529 -DE/DX = 0.0 ! ! A34 A(12,6,21) 49.4102 -DE/DX = 0.0 ! ! A35 A(4,10,11) 115.7777 -DE/DX = 0.0 ! ! A36 A(4,10,12) 90.1373 -DE/DX = 0.0 ! ! A37 A(5,10,11) 91.9089 -DE/DX = 0.0 ! ! A38 A(5,10,12) 104.1909 -DE/DX = 0.0 ! ! A39 A(11,10,12) 120.3994 -DE/DX = 0.0 ! ! A40 A(11,10,22) 120.7653 -DE/DX = 0.0 ! ! A41 A(12,10,22) 118.1141 -DE/DX = 0.0 ! ! A42 A(6,12,10) 90.1529 -DE/DX = 0.0 ! ! A43 A(6,12,13) 115.7673 -DE/DX = 0.0 ! ! A44 A(7,12,10) 104.215 -DE/DX = 0.0 ! ! A45 A(7,12,13) 91.8989 -DE/DX = 0.0 ! ! A46 A(10,12,13) 120.4024 -DE/DX = 0.0 ! ! A47 A(10,12,20) 118.117 -DE/DX = 0.0 ! ! A48 A(13,12,20) 120.7582 -DE/DX = 0.0 ! ! A49 A(15,14,16) 106.2843 -DE/DX = 0.0 ! ! A50 A(15,14,17) 110.0255 -DE/DX = 0.0 ! ! A51 A(15,14,20) 110.2384 -DE/DX = 0.0 ! ! A52 A(16,14,17) 109.1511 -DE/DX = 0.0 ! ! A53 A(16,14,20) 107.323 -DE/DX = 0.0 ! ! A54 A(17,14,20) 113.523 -DE/DX = 0.0 ! ! A55 A(2,15,9) 48.361 -DE/DX = 0.0 ! ! A56 A(2,15,14) 112.0273 -DE/DX = 0.0 ! ! A57 A(3,15,14) 106.8158 -DE/DX = 0.0 ! ! A58 A(9,15,14) 125.7926 -DE/DX = 0.0 ! ! A59 A(14,17,18) 109.1583 -DE/DX = 0.0 ! ! A60 A(14,17,19) 110.0188 -DE/DX = 0.0 ! ! A61 A(14,17,22) 113.5136 -DE/DX = 0.0 ! ! A62 A(18,17,19) 106.2995 -DE/DX = 0.0 ! ! A63 A(18,17,22) 107.3151 -DE/DX = 0.0 ! ! A64 A(19,17,22) 110.242 -DE/DX = 0.0 ! ! A65 A(1,19,17) 106.8386 -DE/DX = 0.0 ! ! A66 A(2,19,8) 48.3657 -DE/DX = 0.0 ! ! A67 A(2,19,17) 112.0626 -DE/DX = 0.0 ! ! A68 A(8,19,17) 125.7978 -DE/DX = 0.0 ! ! A69 A(6,20,14) 99.8128 -DE/DX = 0.0 ! ! A70 A(7,20,14) 126.2015 -DE/DX = 0.0 ! ! A71 A(7,20,21) 81.1671 -DE/DX = 0.0 ! ! A72 A(12,20,14) 119.6875 -DE/DX = 0.0 ! ! A73 A(12,20,21) 120.4737 -DE/DX = 0.0 ! ! A74 A(14,20,21) 115.8692 -DE/DX = 0.0 ! ! A75 A(4,22,17) 99.7954 -DE/DX = 0.0 ! ! A76 A(5,22,17) 126.1815 -DE/DX = 0.0 ! ! A77 A(5,22,23) 81.2056 -DE/DX = 0.0 ! ! A78 A(10,22,17) 119.6954 -DE/DX = 0.0 ! ! A79 A(10,22,23) 120.4865 -DE/DX = 0.0 ! ! A80 A(17,22,23) 115.8522 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.8959 -DE/DX = 0.0 ! ! D2 D(4,1,2,15) 62.0289 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9766 -DE/DX = 0.0 ! ! D4 D(8,1,2,15) -118.0987 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 153.6348 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 0.5536 -DE/DX = 0.0 ! ! D7 D(2,1,4,10) -104.6213 -DE/DX = 0.0 ! ! D8 D(2,1,4,22) -111.1252 -DE/DX = 0.0 ! ! D9 D(2,1,4,23) -134.4442 -DE/DX = 0.0 ! ! D10 D(8,1,4,5) -26.2036 -DE/DX = 0.0 ! ! D11 D(8,1,4,6) -179.2849 -DE/DX = 0.0 ! ! D12 D(8,1,4,10) 75.5403 -DE/DX = 0.0 ! ! D13 D(8,1,4,22) 69.0364 -DE/DX = 0.0 ! ! D14 D(8,1,4,23) 45.7174 -DE/DX = 0.0 ! ! D15 D(19,1,4,5) -117.4894 -DE/DX = 0.0 ! ! D16 D(19,1,4,6) 89.4294 -DE/DX = 0.0 ! ! D17 D(19,1,4,10) -15.7455 -DE/DX = 0.0 ! ! D18 D(19,1,4,22) -22.2494 -DE/DX = 0.0 ! ! D19 D(19,1,4,23) -45.5684 -DE/DX = 0.0 ! ! D20 D(4,1,19,17) -4.0042 -DE/DX = 0.0 ! ! D21 D(1,2,3,6) 0.8935 -DE/DX = 0.0 ! ! D22 D(1,2,3,9) -179.0021 -DE/DX = 0.0 ! ! D23 D(19,2,3,6) -62.0446 -DE/DX = 0.0 ! ! D24 D(19,2,3,9) 118.0598 -DE/DX = 0.0 ! ! D25 D(1,2,15,9) -137.5717 -DE/DX = 0.0 ! ! D26 D(1,2,15,14) -18.592 -DE/DX = 0.0 ! ! D27 D(19,2,15,9) -172.7501 -DE/DX = 0.0 ! ! D28 D(19,2,15,14) -53.7704 -DE/DX = 0.0 ! ! D29 D(3,2,19,8) 137.5673 -DE/DX = 0.0 ! ! D30 D(3,2,19,17) 18.6088 -DE/DX = 0.0 ! ! D31 D(15,2,19,8) 172.7308 -DE/DX = 0.0 ! ! D32 D(15,2,19,17) 53.7722 -DE/DX = 0.0 ! ! D33 D(2,3,6,4) -0.5473 -DE/DX = 0.0 ! ! D34 D(2,3,6,7) -153.6335 -DE/DX = 0.0 ! ! D35 D(2,3,6,12) 104.6245 -DE/DX = 0.0 ! ! D36 D(2,3,6,20) 111.1333 -DE/DX = 0.0 ! ! D37 D(2,3,6,21) 134.4649 -DE/DX = 0.0 ! ! D38 D(9,3,6,4) 179.3204 -DE/DX = 0.0 ! ! D39 D(9,3,6,7) 26.2343 -DE/DX = 0.0 ! ! D40 D(9,3,6,12) -75.5078 -DE/DX = 0.0 ! ! D41 D(9,3,6,20) -68.999 -DE/DX = 0.0 ! ! D42 D(9,3,6,21) -45.6674 -DE/DX = 0.0 ! ! D43 D(15,3,6,4) -89.4452 -DE/DX = 0.0 ! ! D44 D(15,3,6,7) 117.4686 -DE/DX = 0.0 ! ! D45 D(15,3,6,12) 15.7265 -DE/DX = 0.0 ! ! D46 D(15,3,6,20) 22.2354 -DE/DX = 0.0 ! ! D47 D(15,3,6,21) 45.567 -DE/DX = 0.0 ! ! D48 D(6,3,15,14) 4.0304 -DE/DX = 0.0 ! ! D49 D(1,4,6,3) -0.0037 -DE/DX = 0.0 ! ! D50 D(1,4,6,7) 151.1471 -DE/DX = 0.0 ! ! D51 D(1,4,6,12) -133.2306 -DE/DX = 0.0 ! ! D52 D(1,4,6,20) -106.1773 -DE/DX = 0.0 ! ! D53 D(1,4,6,21) -105.8312 -DE/DX = 0.0 ! ! D54 D(5,4,6,3) -151.1634 -DE/DX = 0.0 ! ! D55 D(5,4,6,7) -0.0127 -DE/DX = 0.0 ! ! D56 D(5,4,6,12) 75.6097 -DE/DX = 0.0 ! ! D57 D(5,4,6,20) 102.663 -DE/DX = 0.0 ! ! D58 D(5,4,6,21) 103.0091 -DE/DX = 0.0 ! ! D59 D(10,4,6,3) 133.2244 -DE/DX = 0.0 ! ! D60 D(10,4,6,7) -75.6248 -DE/DX = 0.0 ! ! D61 D(10,4,6,12) -0.0025 -DE/DX = 0.0 ! ! D62 D(10,4,6,20) 27.0508 -DE/DX = 0.0 ! ! D63 D(10,4,6,21) 27.3969 -DE/DX = 0.0 ! ! D64 D(22,4,6,3) 106.1701 -DE/DX = 0.0 ! ! D65 D(22,4,6,7) -102.6792 -DE/DX = 0.0 ! ! D66 D(22,4,6,12) -27.0568 -DE/DX = 0.0 ! ! D67 D(22,4,6,20) -0.0035 -DE/DX = 0.0 ! ! D68 D(22,4,6,21) 0.3426 -DE/DX = 0.0 ! ! D69 D(23,4,6,3) 105.8123 -DE/DX = 0.0 ! ! D70 D(23,4,6,7) -103.037 -DE/DX = 0.0 ! ! D71 D(23,4,6,12) -27.4146 -DE/DX = 0.0 ! ! D72 D(23,4,6,20) -0.3613 -DE/DX = 0.0 ! ! D73 D(23,4,6,21) -0.0152 -DE/DX = 0.0 ! ! D74 D(1,4,10,11) -123.1018 -DE/DX = 0.0 ! ! D75 D(1,4,10,12) 112.6276 -DE/DX = 0.0 ! ! D76 D(6,4,10,11) 124.2753 -DE/DX = 0.0 ! ! D77 D(6,4,10,12) 0.0046 -DE/DX = 0.0 ! ! D78 D(23,4,10,11) -82.1868 -DE/DX = 0.0 ! ! D79 D(23,4,10,12) 153.5425 -DE/DX = 0.0 ! ! D80 D(1,4,22,17) 49.9249 -DE/DX = 0.0 ! ! D81 D(6,4,22,17) -61.3937 -DE/DX = 0.0 ! ! D82 D(4,5,10,22) -59.1529 -DE/DX = 0.0 ! ! D83 D(3,6,12,10) -112.6161 -DE/DX = 0.0 ! ! D84 D(3,6,12,13) 123.104 -DE/DX = 0.0 ! ! D85 D(4,6,12,10) 0.0046 -DE/DX = 0.0 ! ! D86 D(4,6,12,13) -124.2753 -DE/DX = 0.0 ! ! D87 D(21,6,12,10) -153.5534 -DE/DX = 0.0 ! ! D88 D(21,6,12,13) 82.1666 -DE/DX = 0.0 ! ! D89 D(3,6,20,14) -49.9205 -DE/DX = 0.0 ! ! D90 D(4,6,20,14) 61.3981 -DE/DX = 0.0 ! ! D91 D(6,7,12,20) 59.1672 -DE/DX = 0.0 ! ! D92 D(4,10,12,6) -0.0025 -DE/DX = 0.0 ! ! D93 D(4,10,12,7) 19.5165 -DE/DX = 0.0 ! ! D94 D(4,10,12,13) 120.3681 -DE/DX = 0.0 ! ! D95 D(4,10,12,20) -49.9684 -DE/DX = 0.0 ! ! D96 D(5,10,12,6) -19.5268 -DE/DX = 0.0 ! ! D97 D(5,10,12,7) -0.0078 -DE/DX = 0.0 ! ! D98 D(5,10,12,13) 100.8438 -DE/DX = 0.0 ! ! D99 D(5,10,12,20) -69.4928 -DE/DX = 0.0 ! ! D100 D(11,10,12,6) -120.374 -DE/DX = 0.0 ! ! D101 D(11,10,12,7) -100.855 -DE/DX = 0.0 ! ! D102 D(11,10,12,13) -0.0034 -DE/DX = 0.0 ! ! D103 D(11,10,12,20) -170.34 -DE/DX = 0.0 ! ! D104 D(22,10,12,6) 49.9712 -DE/DX = 0.0 ! ! D105 D(22,10,12,7) 69.4902 -DE/DX = 0.0 ! ! D106 D(22,10,12,13) 170.3418 -DE/DX = 0.0 ! ! D107 D(22,10,12,20) 0.0052 -DE/DX = 0.0 ! ! D108 D(11,10,22,17) -155.3361 -DE/DX = 0.0 ! ! D109 D(11,10,22,23) 1.3353 -DE/DX = 0.0 ! ! D110 D(12,10,22,17) 34.3556 -DE/DX = 0.0 ! ! D111 D(12,10,22,23) -168.9731 -DE/DX = 0.0 ! ! D112 D(10,12,20,14) -34.3737 -DE/DX = 0.0 ! ! D113 D(10,12,20,21) 168.9616 -DE/DX = 0.0 ! ! D114 D(13,12,20,14) 155.3256 -DE/DX = 0.0 ! ! D115 D(13,12,20,21) -1.3391 -DE/DX = 0.0 ! ! D116 D(16,14,15,2) 169.4047 -DE/DX = 0.0 ! ! D117 D(16,14,15,3) -158.4416 -DE/DX = 0.0 ! ! D118 D(16,14,15,9) -136.8891 -DE/DX = 0.0 ! ! D119 D(17,14,15,2) 51.3551 -DE/DX = 0.0 ! ! D120 D(17,14,15,3) 83.5087 -DE/DX = 0.0 ! ! D121 D(17,14,15,9) 105.0612 -DE/DX = 0.0 ! ! D122 D(20,14,15,2) -74.5987 -DE/DX = 0.0 ! ! D123 D(20,14,15,3) -42.445 -DE/DX = 0.0 ! ! D124 D(20,14,15,9) -20.8925 -DE/DX = 0.0 ! ! D125 D(15,14,17,18) 116.2537 -DE/DX = 0.0 ! ! D126 D(15,14,17,19) -0.0289 -DE/DX = 0.0 ! ! D127 D(15,14,17,22) -124.0917 -DE/DX = 0.0 ! ! D128 D(16,14,17,18) -0.0103 -DE/DX = 0.0 ! ! D129 D(16,14,17,19) -116.2929 -DE/DX = 0.0 ! ! D130 D(16,14,17,22) 119.6443 -DE/DX = 0.0 ! ! D131 D(20,14,17,18) -119.6759 -DE/DX = 0.0 ! ! D132 D(20,14,17,19) 124.0415 -DE/DX = 0.0 ! ! D133 D(20,14,17,22) -0.0214 -DE/DX = 0.0 ! ! D134 D(15,14,20,6) 57.9712 -DE/DX = 0.0 ! ! D135 D(15,14,20,7) 52.8067 -DE/DX = 0.0 ! ! D136 D(15,14,20,12) 156.8572 -DE/DX = 0.0 ! ! D137 D(15,14,20,21) -45.4401 -DE/DX = 0.0 ! ! D138 D(16,14,20,6) 173.3152 -DE/DX = 0.0 ! ! D139 D(16,14,20,7) 168.1507 -DE/DX = 0.0 ! ! D140 D(16,14,20,12) -87.7988 -DE/DX = 0.0 ! ! D141 D(16,14,20,21) 69.9039 -DE/DX = 0.0 ! ! D142 D(17,14,20,6) -65.9835 -DE/DX = 0.0 ! ! D143 D(17,14,20,7) -71.1479 -DE/DX = 0.0 ! ! D144 D(17,14,20,12) 32.9026 -DE/DX = 0.0 ! ! D145 D(17,14,20,21) -169.3948 -DE/DX = 0.0 ! ! D146 D(14,17,19,1) -83.5081 -DE/DX = 0.0 ! ! D147 D(14,17,19,2) -51.3444 -DE/DX = 0.0 ! ! D148 D(14,17,19,8) -105.0774 -DE/DX = 0.0 ! ! D149 D(18,17,19,1) 158.4287 -DE/DX = 0.0 ! ! D150 D(18,17,19,2) -169.4076 -DE/DX = 0.0 ! ! D151 D(18,17,19,8) 136.8594 -DE/DX = 0.0 ! ! D152 D(22,17,19,1) 42.4312 -DE/DX = 0.0 ! ! D153 D(22,17,19,2) 74.5949 -DE/DX = 0.0 ! ! D154 D(22,17,19,8) 20.8619 -DE/DX = 0.0 ! ! D155 D(14,17,22,4) 65.9952 -DE/DX = 0.0 ! ! D156 D(14,17,22,5) 71.1434 -DE/DX = 0.0 ! ! D157 D(14,17,22,10) -32.8671 -DE/DX = 0.0 ! ! D158 D(14,17,22,23) 169.4174 -DE/DX = 0.0 ! ! D159 D(18,17,22,4) -173.3058 -DE/DX = 0.0 ! ! D160 D(18,17,22,5) -168.1576 -DE/DX = 0.0 ! ! D161 D(18,17,22,10) 87.8319 -DE/DX = 0.0 ! ! D162 D(18,17,22,23) -69.8835 -DE/DX = 0.0 ! ! D163 D(19,17,22,4) -57.9464 -DE/DX = 0.0 ! ! D164 D(19,17,22,5) -52.7982 -DE/DX = 0.0 ! ! D165 D(19,17,22,10) -156.8087 -DE/DX = 0.0 ! ! D166 D(19,17,22,23) 45.4759 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425179 1.139625 -0.238550 2 8 0 -2.077603 -0.000067 0.273401 3 6 0 -1.425051 -1.139745 -0.238680 4 6 0 -0.291980 0.705137 -1.099837 5 1 0 0.066556 1.347036 -1.908010 6 6 0 -0.291909 -0.704956 -1.099982 7 1 0 0.066417 -1.346944 -1.908152 8 8 0 -1.886010 2.218538 0.098196 9 8 0 -1.885611 -2.218534 0.098446 10 6 0 2.306735 0.698592 -0.663275 11 1 0 2.915170 1.255075 -1.390607 12 6 0 2.306659 -0.698153 -0.663558 13 1 0 2.914976 -1.254462 -1.391134 14 6 0 0.965891 -0.761264 1.438735 15 1 0 -0.044806 -1.146392 1.744645 16 1 0 1.692948 -1.130824 2.215309 17 6 0 0.965681 0.760791 1.439144 18 1 0 1.692458 1.130263 2.216006 19 1 0 -0.045323 1.145353 1.744766 20 6 0 1.370478 -1.355423 0.133940 21 1 0 1.211647 -2.441225 0.030035 22 6 0 1.370656 1.355591 0.134611 23 1 0 1.211857 2.441463 0.031505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409485 0.000000 3 C 2.279370 1.409580 0.000000 4 C 1.488199 2.360412 2.330028 0.000000 5 H 2.248419 3.342253 3.345988 1.092578 0.000000 6 C 2.329988 2.360456 1.488252 1.410093 2.234296 7 H 3.345961 3.342166 2.248232 2.234470 2.693980 8 O 1.220580 2.233744 3.406469 2.503317 2.932046 9 O 3.406288 2.233622 1.220473 3.538841 4.533223 10 C 3.781810 4.537390 4.181625 2.635137 2.643529 11 H 4.492126 5.410368 5.089167 3.266924 2.896682 12 C 4.181468 4.537287 3.781691 2.985379 3.278646 13 H 5.088914 5.410178 4.491898 3.769542 3.892101 14 C 3.484807 3.346682 2.945093 3.190128 4.056407 15 H 3.326314 2.758783 2.416340 3.402989 4.423966 16 H 4.571551 4.389382 3.967878 4.277953 5.078061 17 C 2.945231 3.346556 3.484642 2.833943 3.515046 18 H 3.967946 4.389159 4.571355 3.887614 4.438249 19 H 2.416108 2.758091 3.325565 2.889013 3.660050 20 C 3.765596 3.707520 2.828488 2.920938 3.629471 21 H 4.455051 4.103370 2.952666 3.665665 4.406606 22 C 2.828884 3.707770 3.765903 2.170555 2.423438 23 H 2.953247 4.103673 4.455484 2.560525 2.504237 6 7 8 9 10 6 C 0.000000 7 H 1.092559 0.000000 8 O 3.538871 4.533218 0.000000 9 O 2.503405 2.931982 4.437072 0.000000 10 C 2.985567 3.279171 4.524288 5.163875 0.000000 11 H 3.769820 3.892782 5.118215 6.109888 1.099490 12 C 2.634970 2.643601 5.163897 4.524084 1.396745 13 H 3.266625 2.896575 6.109771 5.118000 2.171211 14 C 2.833781 3.514787 4.337004 3.471466 2.889202 15 H 2.889261 3.659989 4.174156 2.692215 3.838201 16 H 3.887438 4.437932 5.339413 4.297709 3.465508 17 C 3.190158 4.056552 3.472076 4.336325 2.494486 18 H 4.278027 5.078311 4.298243 5.338640 2.975556 19 H 3.402505 4.423555 2.692777 4.172861 3.395649 20 C 2.170069 2.422971 4.835203 3.368729 2.393973 21 H 2.559736 2.503112 5.595848 3.106007 3.396814 22 C 2.921335 3.630099 3.369255 4.835179 1.394458 23 H 3.666269 4.407531 3.106594 5.595924 2.172344 11 12 13 14 15 11 H 0.000000 12 C 2.171171 0.000000 13 H 2.509537 1.099498 0.000000 14 C 3.983778 2.494249 3.471359 0.000000 15 H 4.935414 3.395548 4.313363 1.124016 0.000000 16 H 4.493214 2.975184 3.809865 1.126168 1.800432 17 C 3.471644 2.889307 3.983901 1.522055 2.179854 18 H 3.810283 3.465867 4.493654 2.170236 2.902314 19 H 4.313597 3.838015 4.935215 2.179770 2.291745 20 C 3.394852 1.394432 2.172905 1.489700 2.154320 21 H 4.310783 2.172193 2.515841 2.206151 2.489007 22 C 2.172997 2.393959 3.394878 2.519057 3.294793 23 H 2.516186 3.396895 4.310960 3.506887 4.169743 16 17 18 19 20 16 H 0.000000 17 C 2.170151 0.000000 18 H 2.261087 1.126157 0.000000 19 H 2.902409 1.124020 1.800605 0.000000 20 C 2.118143 2.519083 3.258421 3.294409 0.000000 21 H 2.593111 3.506992 4.214875 4.169391 1.102266 22 C 3.258134 1.489832 2.118144 2.154483 2.711014 23 H 4.214461 2.206062 2.592734 2.489109 3.801578 21 22 23 21 H 0.000000 22 C 3.801583 0.000000 23 H 4.882688 1.102255 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425179 1.139625 -0.238550 2 8 0 -2.077603 -0.000067 0.273401 3 6 0 -1.425051 -1.139745 -0.238680 4 6 0 -0.291980 0.705137 -1.099837 5 1 0 0.066556 1.347036 -1.908010 6 6 0 -0.291909 -0.704956 -1.099982 7 1 0 0.066417 -1.346944 -1.908152 8 8 0 -1.886010 2.218538 0.098196 9 8 0 -1.885611 -2.218534 0.098446 10 6 0 2.306735 0.698592 -0.663275 11 1 0 2.915170 1.255075 -1.390607 12 6 0 2.306659 -0.698153 -0.663558 13 1 0 2.914976 -1.254462 -1.391134 14 6 0 0.965891 -0.761264 1.438735 15 1 0 -0.044806 -1.146392 1.744645 16 1 0 1.692948 -1.130824 2.215309 17 6 0 0.965681 0.760791 1.439144 18 1 0 1.692458 1.130263 2.216006 19 1 0 -0.045323 1.145353 1.744766 20 6 0 1.370478 -1.355423 0.133940 21 1 0 1.211647 -2.441225 0.030035 22 6 0 1.370656 1.355591 0.134611 23 1 0 1.211857 2.441463 0.031505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202001 0.8808437 0.6754458 1|1|UNPC-TARDIS|FTS|RAM1|ZDO|C10H10O3|DOCTOR|06-Dec-2012|0||# opt=(cal cfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C ,-1.425179,1.139625,-0.23855|O,-2.077603,-0.000067,0.273401|C,-1.42505 1,-1.139745,-0.23868|C,-0.29198,0.705137,-1.099837|H,0.066556,1.347036 ,-1.90801|C,-0.291909,-0.704956,-1.099982|H,0.066417,-1.346944,-1.9081 52|O,-1.88601,2.218538,0.098196|O,-1.885611,-2.218534,0.098446|C,2.306 735,0.698592,-0.663275|H,2.91517,1.255075,-1.390607|C,2.306659,-0.6981 53,-0.663558|H,2.914976,-1.254462,-1.391134|C,0.965891,-0.761264,1.438 735|H,-0.044806,-1.146392,1.744645|H,1.692948,-1.130824,2.215309|C,0.9 65681,0.760791,1.439144|H,1.692458,1.130263,2.216006|H,-0.045323,1.145 353,1.744766|C,1.370478,-1.355423,0.13394|H,1.211647,-2.441225,0.03003 5|C,1.370656,1.355591,0.134611|H,1.211857,2.441463,0.031505||Version=I A32W-G09RevB.01|State=1-A|HF=-0.0504197|RMSD=3.074e-009|RMSF=4.220e-00 5|Dipole=2.0743674,-0.0005014,-0.7000973|Polar=0.,0.,0.,0.,0.,0.|PG=C0 1 [X(C10H10O3)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 12:13:34 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Users\Doctor\Documents\3rdyearlab\mod3\dielsalder\VM1110_CYCLODIENE_MALEIC_TS_EXO_OPT_FREQ_2.chk Charge = 0 Multiplicity = 1 C,0,-1.425179,1.139625,-0.23855 O,0,-2.077603,-0.000067,0.273401 C,0,-1.425051,-1.139745,-0.23868 C,0,-0.29198,0.705137,-1.099837 H,0,0.066556,1.347036,-1.90801 C,0,-0.291909,-0.704956,-1.099982 H,0,0.066417,-1.346944,-1.908152 O,0,-1.88601,2.218538,0.098196 O,0,-1.885611,-2.218534,0.098446 C,0,2.306735,0.698592,-0.663275 H,0,2.91517,1.255075,-1.390607 C,0,2.306659,-0.698153,-0.663558 H,0,2.914976,-1.254462,-1.391134 C,0,0.965891,-0.761264,1.438735 H,0,-0.044806,-1.146392,1.744645 H,0,1.692948,-1.130824,2.215309 C,0,0.965681,0.760791,1.439144 H,0,1.692458,1.130263,2.216006 H,0,-0.045323,1.145353,1.744766 C,0,1.370478,-1.355423,0.13394 H,0,1.211647,-2.441225,0.030035 C,0,1.370656,1.355591,0.134611 H,0,1.211857,2.441463,0.031505 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4095 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4882 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.4161 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4096 calculate D2E/DX2 analytically ! ! R6 R(2,15) 2.7588 calculate D2E/DX2 analytically ! ! R7 R(2,19) 2.7581 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.4883 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.2205 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.4163 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0926 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.4101 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.6351 calculate D2E/DX2 analytically ! ! R14 R(4,22) 2.1706 calculate D2E/DX2 analytically ! ! R15 R(4,23) 2.5605 calculate D2E/DX2 analytically ! ! R16 R(5,10) 2.6435 calculate D2E/DX2 analytically ! ! R17 R(5,22) 2.4234 calculate D2E/DX2 analytically ! ! R18 R(6,7) 1.0926 calculate D2E/DX2 analytically ! ! R19 R(6,12) 2.635 calculate D2E/DX2 analytically ! ! R20 R(6,20) 2.1701 calculate D2E/DX2 analytically ! ! R21 R(6,21) 2.5597 calculate D2E/DX2 analytically ! ! R22 R(7,12) 2.6436 calculate D2E/DX2 analytically ! ! R23 R(7,20) 2.423 calculate D2E/DX2 analytically ! ! R24 R(8,19) 2.6928 calculate D2E/DX2 analytically ! ! R25 R(9,15) 2.6922 calculate D2E/DX2 analytically ! ! R26 R(10,11) 1.0995 calculate D2E/DX2 analytically ! ! R27 R(10,12) 1.3967 calculate D2E/DX2 analytically ! ! R28 R(10,22) 1.3945 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.0995 calculate D2E/DX2 analytically ! ! R30 R(12,20) 1.3944 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.124 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.1262 calculate D2E/DX2 analytically ! ! R33 R(14,17) 1.5221 calculate D2E/DX2 analytically ! ! R34 R(14,20) 1.4897 calculate D2E/DX2 analytically ! ! R35 R(17,18) 1.1262 calculate D2E/DX2 analytically ! ! R36 R(17,19) 1.124 calculate D2E/DX2 analytically ! ! R37 R(17,22) 1.4898 calculate D2E/DX2 analytically ! ! R38 R(20,21) 1.1023 calculate D2E/DX2 analytically ! ! R39 R(22,23) 1.1023 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.0627 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 116.0891 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 134.848 calculate D2E/DX2 analytically ! ! A4 A(4,1,19) 92.3437 calculate D2E/DX2 analytically ! ! A5 A(1,2,3) 107.91 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 100.8719 calculate D2E/DX2 analytically ! ! A7 A(3,2,19) 100.8631 calculate D2E/DX2 analytically ! ! A8 A(15,2,19) 49.0898 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 109.0575 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 116.0794 calculate D2E/DX2 analytically ! ! A11 A(6,3,9) 134.8629 calculate D2E/DX2 analytically ! ! A12 A(6,3,15) 92.3446 calculate D2E/DX2 analytically ! ! A13 A(1,4,5) 120.4273 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 106.9809 calculate D2E/DX2 analytically ! ! A15 A(1,4,10) 130.9786 calculate D2E/DX2 analytically ! ! A16 A(1,4,22) 99.5923 calculate D2E/DX2 analytically ! ! A17 A(1,4,23) 89.629 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 125.9739 calculate D2E/DX2 analytically ! ! A19 A(5,4,23) 74.6745 calculate D2E/DX2 analytically ! ! A20 A(6,4,10) 89.8558 calculate D2E/DX2 analytically ! ! A21 A(6,4,22) 107.4391 calculate D2E/DX2 analytically ! ! A22 A(6,4,23) 132.6976 calculate D2E/DX2 analytically ! ! A23 A(10,4,23) 49.4046 calculate D2E/DX2 analytically ! ! A24 A(3,6,4) 106.9807 calculate D2E/DX2 analytically ! ! A25 A(3,6,7) 120.407 calculate D2E/DX2 analytically ! ! A26 A(3,6,12) 130.9783 calculate D2E/DX2 analytically ! ! A27 A(3,6,20) 99.5915 calculate D2E/DX2 analytically ! ! A28 A(3,6,21) 89.6322 calculate D2E/DX2 analytically ! ! A29 A(4,6,7) 125.9935 calculate D2E/DX2 analytically ! ! A30 A(4,6,12) 89.8539 calculate D2E/DX2 analytically ! ! A31 A(4,6,20) 107.4411 calculate D2E/DX2 analytically ! ! A32 A(4,6,21) 132.7097 calculate D2E/DX2 analytically ! ! A33 A(7,6,21) 74.6529 calculate D2E/DX2 analytically ! ! A34 A(12,6,21) 49.4102 calculate D2E/DX2 analytically ! ! A35 A(4,10,11) 115.7777 calculate D2E/DX2 analytically ! ! A36 A(4,10,12) 90.1373 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 91.9089 calculate D2E/DX2 analytically ! ! A38 A(5,10,12) 104.1909 calculate D2E/DX2 analytically ! ! A39 A(11,10,12) 120.3994 calculate D2E/DX2 analytically ! ! A40 A(11,10,22) 120.7653 calculate D2E/DX2 analytically ! ! A41 A(12,10,22) 118.1141 calculate D2E/DX2 analytically ! ! A42 A(6,12,10) 90.1529 calculate D2E/DX2 analytically ! ! A43 A(6,12,13) 115.7673 calculate D2E/DX2 analytically ! ! A44 A(7,12,10) 104.215 calculate D2E/DX2 analytically ! ! A45 A(7,12,13) 91.8989 calculate D2E/DX2 analytically ! ! A46 A(10,12,13) 120.4024 calculate D2E/DX2 analytically ! ! A47 A(10,12,20) 118.117 calculate D2E/DX2 analytically ! ! A48 A(13,12,20) 120.7582 calculate D2E/DX2 analytically ! ! A49 A(15,14,16) 106.2843 calculate D2E/DX2 analytically ! ! A50 A(15,14,17) 110.0255 calculate D2E/DX2 analytically ! ! A51 A(15,14,20) 110.2384 calculate D2E/DX2 analytically ! ! A52 A(16,14,17) 109.1511 calculate D2E/DX2 analytically ! ! A53 A(16,14,20) 107.323 calculate D2E/DX2 analytically ! ! A54 A(17,14,20) 113.523 calculate D2E/DX2 analytically ! ! A55 A(2,15,9) 48.361 calculate D2E/DX2 analytically ! ! A56 A(2,15,14) 112.0273 calculate D2E/DX2 analytically ! ! A57 A(3,15,14) 106.8158 calculate D2E/DX2 analytically ! ! A58 A(9,15,14) 125.7926 calculate D2E/DX2 analytically ! ! A59 A(14,17,18) 109.1583 calculate D2E/DX2 analytically ! ! A60 A(14,17,19) 110.0188 calculate D2E/DX2 analytically ! ! A61 A(14,17,22) 113.5136 calculate D2E/DX2 analytically ! ! A62 A(18,17,19) 106.2995 calculate D2E/DX2 analytically ! ! A63 A(18,17,22) 107.3151 calculate D2E/DX2 analytically ! ! A64 A(19,17,22) 110.242 calculate D2E/DX2 analytically ! ! A65 A(1,19,17) 106.8386 calculate D2E/DX2 analytically ! ! A66 A(2,19,8) 48.3657 calculate D2E/DX2 analytically ! ! A67 A(2,19,17) 112.0626 calculate D2E/DX2 analytically ! ! A68 A(8,19,17) 125.7978 calculate D2E/DX2 analytically ! ! A69 A(6,20,14) 99.8128 calculate D2E/DX2 analytically ! ! A70 A(7,20,14) 126.2015 calculate D2E/DX2 analytically ! ! A71 A(7,20,21) 81.1671 calculate D2E/DX2 analytically ! ! A72 A(12,20,14) 119.6875 calculate D2E/DX2 analytically ! ! A73 A(12,20,21) 120.4737 calculate D2E/DX2 analytically ! ! A74 A(14,20,21) 115.8692 calculate D2E/DX2 analytically ! ! A75 A(4,22,17) 99.7954 calculate D2E/DX2 analytically ! ! A76 A(5,22,17) 126.1815 calculate D2E/DX2 analytically ! ! A77 A(5,22,23) 81.2056 calculate D2E/DX2 analytically ! ! A78 A(10,22,17) 119.6954 calculate D2E/DX2 analytically ! ! A79 A(10,22,23) 120.4865 calculate D2E/DX2 analytically ! ! A80 A(17,22,23) 115.8522 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.8959 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,15) 62.0289 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9766 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,15) -118.0987 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 153.6348 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) 0.5536 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,10) -104.6213 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,22) -111.1252 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,23) -134.4442 calculate D2E/DX2 analytically ! ! D10 D(8,1,4,5) -26.2036 calculate D2E/DX2 analytically ! ! D11 D(8,1,4,6) -179.2849 calculate D2E/DX2 analytically ! ! D12 D(8,1,4,10) 75.5403 calculate D2E/DX2 analytically ! ! D13 D(8,1,4,22) 69.0364 calculate D2E/DX2 analytically ! ! D14 D(8,1,4,23) 45.7174 calculate D2E/DX2 analytically ! ! D15 D(19,1,4,5) -117.4894 calculate D2E/DX2 analytically ! ! D16 D(19,1,4,6) 89.4294 calculate D2E/DX2 analytically ! ! D17 D(19,1,4,10) -15.7455 calculate D2E/DX2 analytically ! ! D18 D(19,1,4,22) -22.2494 calculate D2E/DX2 analytically ! ! D19 D(19,1,4,23) -45.5684 calculate D2E/DX2 analytically ! ! D20 D(4,1,19,17) -4.0042 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,6) 0.8935 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,9) -179.0021 calculate D2E/DX2 analytically ! ! D23 D(19,2,3,6) -62.0446 calculate D2E/DX2 analytically ! ! D24 D(19,2,3,9) 118.0598 calculate D2E/DX2 analytically ! ! D25 D(1,2,15,9) -137.5717 calculate D2E/DX2 analytically ! ! D26 D(1,2,15,14) -18.592 calculate D2E/DX2 analytically ! ! D27 D(19,2,15,9) -172.7501 calculate D2E/DX2 analytically ! ! D28 D(19,2,15,14) -53.7704 calculate D2E/DX2 analytically ! ! D29 D(3,2,19,8) 137.5673 calculate D2E/DX2 analytically ! ! D30 D(3,2,19,17) 18.6088 calculate D2E/DX2 analytically ! ! D31 D(15,2,19,8) 172.7308 calculate D2E/DX2 analytically ! ! D32 D(15,2,19,17) 53.7722 calculate D2E/DX2 analytically ! ! D33 D(2,3,6,4) -0.5473 calculate D2E/DX2 analytically ! ! D34 D(2,3,6,7) -153.6335 calculate D2E/DX2 analytically ! ! D35 D(2,3,6,12) 104.6245 calculate D2E/DX2 analytically ! ! D36 D(2,3,6,20) 111.1333 calculate D2E/DX2 analytically ! ! D37 D(2,3,6,21) 134.4649 calculate D2E/DX2 analytically ! ! D38 D(9,3,6,4) 179.3204 calculate D2E/DX2 analytically ! ! D39 D(9,3,6,7) 26.2343 calculate D2E/DX2 analytically ! ! D40 D(9,3,6,12) -75.5078 calculate D2E/DX2 analytically ! ! D41 D(9,3,6,20) -68.999 calculate D2E/DX2 analytically ! ! D42 D(9,3,6,21) -45.6674 calculate D2E/DX2 analytically ! ! D43 D(15,3,6,4) -89.4452 calculate D2E/DX2 analytically ! ! D44 D(15,3,6,7) 117.4686 calculate D2E/DX2 analytically ! ! D45 D(15,3,6,12) 15.7265 calculate D2E/DX2 analytically ! ! D46 D(15,3,6,20) 22.2354 calculate D2E/DX2 analytically ! ! D47 D(15,3,6,21) 45.567 calculate D2E/DX2 analytically ! ! D48 D(6,3,15,14) 4.0304 calculate D2E/DX2 analytically ! ! D49 D(1,4,6,3) -0.0037 calculate D2E/DX2 analytically ! ! D50 D(1,4,6,7) 151.1471 calculate D2E/DX2 analytically ! ! D51 D(1,4,6,12) -133.2306 calculate D2E/DX2 analytically ! ! D52 D(1,4,6,20) -106.1773 calculate D2E/DX2 analytically ! ! D53 D(1,4,6,21) -105.8312 calculate D2E/DX2 analytically ! ! D54 D(5,4,6,3) -151.1634 calculate D2E/DX2 analytically ! ! D55 D(5,4,6,7) -0.0127 calculate D2E/DX2 analytically ! ! D56 D(5,4,6,12) 75.6097 calculate D2E/DX2 analytically ! ! D57 D(5,4,6,20) 102.663 calculate D2E/DX2 analytically ! ! D58 D(5,4,6,21) 103.0091 calculate D2E/DX2 analytically ! ! D59 D(10,4,6,3) 133.2244 calculate D2E/DX2 analytically ! ! D60 D(10,4,6,7) -75.6248 calculate D2E/DX2 analytically ! ! D61 D(10,4,6,12) -0.0025 calculate D2E/DX2 analytically ! ! D62 D(10,4,6,20) 27.0508 calculate D2E/DX2 analytically ! ! D63 D(10,4,6,21) 27.3969 calculate D2E/DX2 analytically ! ! D64 D(22,4,6,3) 106.1701 calculate D2E/DX2 analytically ! ! D65 D(22,4,6,7) -102.6792 calculate D2E/DX2 analytically ! ! D66 D(22,4,6,12) -27.0568 calculate D2E/DX2 analytically ! ! D67 D(22,4,6,20) -0.0035 calculate D2E/DX2 analytically ! ! D68 D(22,4,6,21) 0.3426 calculate D2E/DX2 analytically ! ! D69 D(23,4,6,3) 105.8123 calculate D2E/DX2 analytically ! ! D70 D(23,4,6,7) -103.037 calculate D2E/DX2 analytically ! ! D71 D(23,4,6,12) -27.4146 calculate D2E/DX2 analytically ! ! D72 D(23,4,6,20) -0.3613 calculate D2E/DX2 analytically ! ! D73 D(23,4,6,21) -0.0152 calculate D2E/DX2 analytically ! ! D74 D(1,4,10,11) -123.1018 calculate D2E/DX2 analytically ! ! D75 D(1,4,10,12) 112.6276 calculate D2E/DX2 analytically ! ! D76 D(6,4,10,11) 124.2753 calculate D2E/DX2 analytically ! ! D77 D(6,4,10,12) 0.0046 calculate D2E/DX2 analytically ! ! D78 D(23,4,10,11) -82.1868 calculate D2E/DX2 analytically ! ! D79 D(23,4,10,12) 153.5425 calculate D2E/DX2 analytically ! ! D80 D(1,4,22,17) 49.9249 calculate D2E/DX2 analytically ! ! D81 D(6,4,22,17) -61.3937 calculate D2E/DX2 analytically ! ! D82 D(4,5,10,22) -59.1529 calculate D2E/DX2 analytically ! ! D83 D(3,6,12,10) -112.6161 calculate D2E/DX2 analytically ! ! D84 D(3,6,12,13) 123.104 calculate D2E/DX2 analytically ! ! D85 D(4,6,12,10) 0.0046 calculate D2E/DX2 analytically ! ! D86 D(4,6,12,13) -124.2753 calculate D2E/DX2 analytically ! ! D87 D(21,6,12,10) -153.5534 calculate D2E/DX2 analytically ! ! D88 D(21,6,12,13) 82.1666 calculate D2E/DX2 analytically ! ! D89 D(3,6,20,14) -49.9205 calculate D2E/DX2 analytically ! ! D90 D(4,6,20,14) 61.3981 calculate D2E/DX2 analytically ! ! D91 D(6,7,12,20) 59.1672 calculate D2E/DX2 analytically ! ! D92 D(4,10,12,6) -0.0025 calculate D2E/DX2 analytically ! ! D93 D(4,10,12,7) 19.5165 calculate D2E/DX2 analytically ! ! D94 D(4,10,12,13) 120.3681 calculate D2E/DX2 analytically ! ! D95 D(4,10,12,20) -49.9684 calculate D2E/DX2 analytically ! ! D96 D(5,10,12,6) -19.5268 calculate D2E/DX2 analytically ! ! D97 D(5,10,12,7) -0.0078 calculate D2E/DX2 analytically ! ! D98 D(5,10,12,13) 100.8438 calculate D2E/DX2 analytically ! ! D99 D(5,10,12,20) -69.4928 calculate D2E/DX2 analytically ! ! D100 D(11,10,12,6) -120.374 calculate D2E/DX2 analytically ! ! D101 D(11,10,12,7) -100.855 calculate D2E/DX2 analytically ! ! D102 D(11,10,12,13) -0.0034 calculate D2E/DX2 analytically ! ! D103 D(11,10,12,20) -170.34 calculate D2E/DX2 analytically ! ! D104 D(22,10,12,6) 49.9712 calculate D2E/DX2 analytically ! ! D105 D(22,10,12,7) 69.4902 calculate D2E/DX2 analytically ! ! D106 D(22,10,12,13) 170.3418 calculate D2E/DX2 analytically ! ! D107 D(22,10,12,20) 0.0052 calculate D2E/DX2 analytically ! ! D108 D(11,10,22,17) -155.3361 calculate D2E/DX2 analytically ! ! D109 D(11,10,22,23) 1.3353 calculate D2E/DX2 analytically ! ! D110 D(12,10,22,17) 34.3556 calculate D2E/DX2 analytically ! ! D111 D(12,10,22,23) -168.9731 calculate D2E/DX2 analytically ! ! D112 D(10,12,20,14) -34.3737 calculate D2E/DX2 analytically ! ! D113 D(10,12,20,21) 168.9616 calculate D2E/DX2 analytically ! ! D114 D(13,12,20,14) 155.3256 calculate D2E/DX2 analytically ! ! D115 D(13,12,20,21) -1.3391 calculate D2E/DX2 analytically ! ! D116 D(16,14,15,2) 169.4047 calculate D2E/DX2 analytically ! ! D117 D(16,14,15,3) -158.4416 calculate D2E/DX2 analytically ! ! D118 D(16,14,15,9) -136.8891 calculate D2E/DX2 analytically ! ! D119 D(17,14,15,2) 51.3551 calculate D2E/DX2 analytically ! ! D120 D(17,14,15,3) 83.5087 calculate D2E/DX2 analytically ! ! D121 D(17,14,15,9) 105.0612 calculate D2E/DX2 analytically ! ! D122 D(20,14,15,2) -74.5987 calculate D2E/DX2 analytically ! ! D123 D(20,14,15,3) -42.445 calculate D2E/DX2 analytically ! ! D124 D(20,14,15,9) -20.8925 calculate D2E/DX2 analytically ! ! D125 D(15,14,17,18) 116.2537 calculate D2E/DX2 analytically ! ! D126 D(15,14,17,19) -0.0289 calculate D2E/DX2 analytically ! ! D127 D(15,14,17,22) -124.0917 calculate D2E/DX2 analytically ! ! D128 D(16,14,17,18) -0.0103 calculate D2E/DX2 analytically ! ! D129 D(16,14,17,19) -116.2929 calculate D2E/DX2 analytically ! ! D130 D(16,14,17,22) 119.6443 calculate D2E/DX2 analytically ! ! D131 D(20,14,17,18) -119.6759 calculate D2E/DX2 analytically ! ! D132 D(20,14,17,19) 124.0415 calculate D2E/DX2 analytically ! ! D133 D(20,14,17,22) -0.0214 calculate D2E/DX2 analytically ! ! D134 D(15,14,20,6) 57.9712 calculate D2E/DX2 analytically ! ! D135 D(15,14,20,7) 52.8067 calculate D2E/DX2 analytically ! ! D136 D(15,14,20,12) 156.8572 calculate D2E/DX2 analytically ! ! D137 D(15,14,20,21) -45.4401 calculate D2E/DX2 analytically ! ! D138 D(16,14,20,6) 173.3152 calculate D2E/DX2 analytically ! ! D139 D(16,14,20,7) 168.1507 calculate D2E/DX2 analytically ! ! D140 D(16,14,20,12) -87.7988 calculate D2E/DX2 analytically ! ! D141 D(16,14,20,21) 69.9039 calculate D2E/DX2 analytically ! ! D142 D(17,14,20,6) -65.9835 calculate D2E/DX2 analytically ! ! D143 D(17,14,20,7) -71.1479 calculate D2E/DX2 analytically ! ! D144 D(17,14,20,12) 32.9026 calculate D2E/DX2 analytically ! ! D145 D(17,14,20,21) -169.3948 calculate D2E/DX2 analytically ! ! D146 D(14,17,19,1) -83.5081 calculate D2E/DX2 analytically ! ! D147 D(14,17,19,2) -51.3444 calculate D2E/DX2 analytically ! ! D148 D(14,17,19,8) -105.0774 calculate D2E/DX2 analytically ! ! D149 D(18,17,19,1) 158.4287 calculate D2E/DX2 analytically ! ! D150 D(18,17,19,2) -169.4076 calculate D2E/DX2 analytically ! ! D151 D(18,17,19,8) 136.8594 calculate D2E/DX2 analytically ! ! D152 D(22,17,19,1) 42.4312 calculate D2E/DX2 analytically ! ! D153 D(22,17,19,2) 74.5949 calculate D2E/DX2 analytically ! ! D154 D(22,17,19,8) 20.8619 calculate D2E/DX2 analytically ! ! D155 D(14,17,22,4) 65.9952 calculate D2E/DX2 analytically ! ! D156 D(14,17,22,5) 71.1434 calculate D2E/DX2 analytically ! ! D157 D(14,17,22,10) -32.8671 calculate D2E/DX2 analytically ! ! D158 D(14,17,22,23) 169.4174 calculate D2E/DX2 analytically ! ! D159 D(18,17,22,4) -173.3058 calculate D2E/DX2 analytically ! ! D160 D(18,17,22,5) -168.1576 calculate D2E/DX2 analytically ! ! D161 D(18,17,22,10) 87.8319 calculate D2E/DX2 analytically ! ! D162 D(18,17,22,23) -69.8835 calculate D2E/DX2 analytically ! ! D163 D(19,17,22,4) -57.9464 calculate D2E/DX2 analytically ! ! D164 D(19,17,22,5) -52.7982 calculate D2E/DX2 analytically ! ! D165 D(19,17,22,10) -156.8087 calculate D2E/DX2 analytically ! ! D166 D(19,17,22,23) 45.4759 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425179 1.139625 -0.238550 2 8 0 -2.077603 -0.000067 0.273401 3 6 0 -1.425051 -1.139745 -0.238680 4 6 0 -0.291980 0.705137 -1.099837 5 1 0 0.066556 1.347036 -1.908010 6 6 0 -0.291909 -0.704956 -1.099982 7 1 0 0.066417 -1.346944 -1.908152 8 8 0 -1.886010 2.218538 0.098196 9 8 0 -1.885611 -2.218534 0.098446 10 6 0 2.306735 0.698592 -0.663275 11 1 0 2.915170 1.255075 -1.390607 12 6 0 2.306659 -0.698153 -0.663558 13 1 0 2.914976 -1.254462 -1.391134 14 6 0 0.965891 -0.761264 1.438735 15 1 0 -0.044806 -1.146392 1.744645 16 1 0 1.692948 -1.130824 2.215309 17 6 0 0.965681 0.760791 1.439144 18 1 0 1.692458 1.130263 2.216006 19 1 0 -0.045323 1.145353 1.744766 20 6 0 1.370478 -1.355423 0.133940 21 1 0 1.211647 -2.441225 0.030035 22 6 0 1.370656 1.355591 0.134611 23 1 0 1.211857 2.441463 0.031505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409485 0.000000 3 C 2.279370 1.409580 0.000000 4 C 1.488199 2.360412 2.330028 0.000000 5 H 2.248419 3.342253 3.345988 1.092578 0.000000 6 C 2.329988 2.360456 1.488252 1.410093 2.234296 7 H 3.345961 3.342166 2.248232 2.234470 2.693980 8 O 1.220580 2.233744 3.406469 2.503317 2.932046 9 O 3.406288 2.233622 1.220473 3.538841 4.533223 10 C 3.781810 4.537390 4.181625 2.635137 2.643529 11 H 4.492126 5.410368 5.089167 3.266924 2.896682 12 C 4.181468 4.537287 3.781691 2.985379 3.278646 13 H 5.088914 5.410178 4.491898 3.769542 3.892101 14 C 3.484807 3.346682 2.945093 3.190128 4.056407 15 H 3.326314 2.758783 2.416340 3.402989 4.423966 16 H 4.571551 4.389382 3.967878 4.277953 5.078061 17 C 2.945231 3.346556 3.484642 2.833943 3.515046 18 H 3.967946 4.389159 4.571355 3.887614 4.438249 19 H 2.416108 2.758091 3.325565 2.889013 3.660050 20 C 3.765596 3.707520 2.828488 2.920938 3.629471 21 H 4.455051 4.103370 2.952666 3.665665 4.406606 22 C 2.828884 3.707770 3.765903 2.170555 2.423438 23 H 2.953247 4.103673 4.455484 2.560525 2.504237 6 7 8 9 10 6 C 0.000000 7 H 1.092559 0.000000 8 O 3.538871 4.533218 0.000000 9 O 2.503405 2.931982 4.437072 0.000000 10 C 2.985567 3.279171 4.524288 5.163875 0.000000 11 H 3.769820 3.892782 5.118215 6.109888 1.099490 12 C 2.634970 2.643601 5.163897 4.524084 1.396745 13 H 3.266625 2.896575 6.109771 5.118000 2.171211 14 C 2.833781 3.514787 4.337004 3.471466 2.889202 15 H 2.889261 3.659989 4.174156 2.692215 3.838201 16 H 3.887438 4.437932 5.339413 4.297709 3.465508 17 C 3.190158 4.056552 3.472076 4.336325 2.494486 18 H 4.278027 5.078311 4.298243 5.338640 2.975556 19 H 3.402505 4.423555 2.692777 4.172861 3.395649 20 C 2.170069 2.422971 4.835203 3.368729 2.393973 21 H 2.559736 2.503112 5.595848 3.106007 3.396814 22 C 2.921335 3.630099 3.369255 4.835179 1.394458 23 H 3.666269 4.407531 3.106594 5.595924 2.172344 11 12 13 14 15 11 H 0.000000 12 C 2.171171 0.000000 13 H 2.509537 1.099498 0.000000 14 C 3.983778 2.494249 3.471359 0.000000 15 H 4.935414 3.395548 4.313363 1.124016 0.000000 16 H 4.493214 2.975184 3.809865 1.126168 1.800432 17 C 3.471644 2.889307 3.983901 1.522055 2.179854 18 H 3.810283 3.465867 4.493654 2.170236 2.902314 19 H 4.313597 3.838015 4.935215 2.179770 2.291745 20 C 3.394852 1.394432 2.172905 1.489700 2.154320 21 H 4.310783 2.172193 2.515841 2.206151 2.489007 22 C 2.172997 2.393959 3.394878 2.519057 3.294793 23 H 2.516186 3.396895 4.310960 3.506887 4.169743 16 17 18 19 20 16 H 0.000000 17 C 2.170151 0.000000 18 H 2.261087 1.126157 0.000000 19 H 2.902409 1.124020 1.800605 0.000000 20 C 2.118143 2.519083 3.258421 3.294409 0.000000 21 H 2.593111 3.506992 4.214875 4.169391 1.102266 22 C 3.258134 1.489832 2.118144 2.154483 2.711014 23 H 4.214461 2.206062 2.592734 2.489109 3.801578 21 22 23 21 H 0.000000 22 C 3.801583 0.000000 23 H 4.882688 1.102255 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425179 1.139625 -0.238550 2 8 0 -2.077603 -0.000067 0.273401 3 6 0 -1.425051 -1.139745 -0.238680 4 6 0 -0.291980 0.705137 -1.099837 5 1 0 0.066556 1.347036 -1.908010 6 6 0 -0.291909 -0.704956 -1.099982 7 1 0 0.066417 -1.346944 -1.908152 8 8 0 -1.886010 2.218538 0.098196 9 8 0 -1.885611 -2.218534 0.098446 10 6 0 2.306735 0.698592 -0.663275 11 1 0 2.915170 1.255075 -1.390607 12 6 0 2.306659 -0.698153 -0.663558 13 1 0 2.914976 -1.254462 -1.391134 14 6 0 0.965891 -0.761264 1.438735 15 1 0 -0.044806 -1.146392 1.744645 16 1 0 1.692948 -1.130824 2.215309 17 6 0 0.965681 0.760791 1.439144 18 1 0 1.692458 1.130263 2.216006 19 1 0 -0.045323 1.145353 1.744766 20 6 0 1.370478 -1.355423 0.133940 21 1 0 1.211647 -2.441225 0.030035 22 6 0 1.370656 1.355591 0.134611 23 1 0 1.211857 2.441463 0.031505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202001 0.8808437 0.6754458 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 470.5651536601 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: C:\Users\Doctor\Documents\3rdyearlab\mod3\dielsalder\VM1110_CYCLODIENE_MALEIC_TS_EXO_OPT_FREQ_2.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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=895364. SCF Done: E(RAM1) = -0.504196793093E-01 A.U. after 2 cycles Convg = 0.2999D-09 -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=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.49D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.30D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.42D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.40D-09 Max=8.84D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 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 -- -1.55562 -1.45668 -1.44458 -1.36911 -1.23241 Alpha occ. eigenvalues -- -1.19013 -1.18107 -0.97162 -0.89234 -0.86948 Alpha occ. eigenvalues -- -0.83230 -0.81030 -0.67968 -0.66424 -0.65441 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59051 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54278 -0.52982 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46965 -0.45536 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43246 -0.42543 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04044 -0.02013 0.03384 0.05261 0.06310 Alpha virt. eigenvalues -- 0.06704 0.09313 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13247 0.13831 0.14308 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17566 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677350 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.264440 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677358 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.205235 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.829359 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205122 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 H 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 0.829377 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.263333 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.263237 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148976 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859914 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148972 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.859931 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151537 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892512 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.897095 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.151510 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897080 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.892496 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.080726 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861885 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.080683 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861873 Mulliken atomic charges: 1 1 C 0.322650 2 O -0.264440 3 C 0.322642 4 C -0.205235 5 H 0.170641 6 C -0.205122 7 H 0.170623 8 O -0.263333 9 O -0.263237 10 C -0.148976 11 H 0.140086 12 C -0.148972 13 H 0.140069 14 C -0.151537 15 H 0.107488 16 H 0.102905 17 C -0.151510 18 H 0.102920 19 H 0.107504 20 C -0.080726 21 H 0.138115 22 C -0.080683 23 H 0.138127 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322650 2 O -0.264440 3 C 0.322642 4 C -0.034595 6 C -0.034499 8 O -0.263333 9 O -0.263237 10 C -0.008890 12 C -0.008903 14 C 0.058856 17 C 0.058915 20 C 0.057389 22 C 0.057444 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.154911 2 O -0.819551 3 C 1.154768 4 C -0.136348 5 H 0.094476 6 C -0.135867 7 H 0.094450 8 O -0.718124 9 O -0.718057 10 C -0.157172 11 H 0.140658 12 C -0.156996 13 H 0.140647 14 C -0.063213 15 H 0.057112 16 H 0.058151 17 C -0.063199 18 H 0.058168 19 H 0.057110 20 C -0.119509 21 H 0.098374 22 C -0.119145 23 H 0.098340 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.154911 2 O -0.819551 3 C 1.154768 4 C -0.041872 5 H 0.000000 6 C -0.041417 7 H 0.000000 8 O -0.718124 9 O -0.718057 10 C -0.016514 11 H 0.000000 12 C -0.016350 13 H 0.000000 14 C 0.052050 15 H 0.000000 16 H 0.000000 17 C 0.052079 18 H 0.000000 19 H 0.000000 20 C -0.021135 21 H 0.000000 22 C -0.020806 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2725 Y= -0.0013 Z= -1.7795 Tot= 5.5647 N-N= 4.705651536601D+02 E-N=-8.432812690378D+02 KE=-4.715069419583D+01 Exact polarizability: 112.813 -0.005 122.724 -7.067 0.005 70.264 Approx polarizability: 87.620 -0.006 117.853 -8.102 0.006 51.678 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 --- -812.4126 -4.0053 -2.0264 -0.5693 -0.0047 0.2139 Low frequencies --- 2.3917 60.7932 123.8421 ****** 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 -- -812.4126 60.7923 123.8420 Red. masses -- 7.0426 4.4893 7.1634 Frc consts -- 2.7387 0.0098 0.0647 IR Inten -- 96.7983 0.5538 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 0.07 0.00 2 8 0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 3 6 0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 0.07 0.00 4 6 0.25 0.12 0.23 -0.01 0.03 0.03 -0.01 0.18 0.06 5 1 -0.28 -0.12 -0.21 -0.07 0.07 0.04 0.00 0.26 0.13 6 6 0.25 -0.13 0.23 0.01 0.03 -0.03 0.01 0.18 -0.06 7 1 -0.28 0.12 -0.21 0.07 0.07 -0.04 0.00 0.26 -0.13 8 8 -0.01 0.00 0.00 0.01 -0.07 0.19 -0.33 0.01 -0.11 9 8 -0.01 0.00 0.00 -0.01 -0.07 -0.19 0.33 0.01 0.11 10 6 0.05 -0.09 -0.05 0.04 -0.10 -0.07 0.08 -0.15 0.02 11 1 0.18 0.05 0.18 0.07 -0.20 -0.13 0.15 -0.21 0.04 12 6 0.05 0.09 -0.05 -0.04 -0.10 0.07 -0.08 -0.15 -0.02 13 1 0.18 -0.05 0.18 -0.07 -0.20 0.13 -0.15 -0.21 -0.04 14 6 0.00 0.00 0.00 -0.10 0.18 0.05 -0.05 -0.04 0.00 15 1 0.02 0.01 0.08 -0.16 0.33 0.02 -0.05 0.02 0.06 16 1 0.07 -0.03 -0.08 -0.19 0.15 0.12 -0.02 -0.09 -0.05 17 6 0.00 0.00 0.00 0.10 0.18 -0.05 0.04 -0.04 0.00 18 1 0.07 0.03 -0.08 0.19 0.15 -0.12 0.02 -0.09 0.05 19 1 0.02 -0.01 0.08 0.16 0.33 -0.02 0.05 0.02 -0.06 20 6 -0.32 0.07 -0.16 -0.09 0.04 0.12 -0.15 -0.06 -0.03 21 1 -0.04 0.02 -0.05 -0.16 0.04 0.22 -0.30 -0.04 -0.05 22 6 -0.32 -0.07 -0.16 0.09 0.04 -0.12 0.15 -0.06 0.03 23 1 -0.04 -0.02 -0.05 0.16 0.04 -0.22 0.30 -0.04 0.05 4 5 6 A A A Frequencies -- 139.2403 167.2473 218.8892 Red. masses -- 8.3742 14.3768 4.4329 Frc consts -- 0.0957 0.2369 0.1251 IR Inten -- 4.1580 0.3616 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 2 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 3 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 4 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 5 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 6 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 7 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 8 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 9 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 10 6 -0.10 0.00 0.05 -0.05 0.00 0.03 -0.08 -0.09 -0.07 11 1 -0.05 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 12 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 13 1 -0.04 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 14 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 15 1 -0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 16 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 0.11 17 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 18 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 19 1 -0.24 0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 20 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 21 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 22 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 23 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 7 8 9 A A A Frequencies -- 234.8325 257.8285 359.5141 Red. masses -- 3.8322 1.9113 3.0024 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3476 0.1313 2.8036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.05 2 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 3 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 4 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 5 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 6 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 7 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 8 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 9 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 10 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 11 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 12 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 13 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 14 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 15 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 16 1 -0.23 0.01 -0.05 0.40 0.20 -0.14 0.33 -0.01 -0.12 17 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 18 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 19 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.29 0.20 0.00 0.24 20 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 21 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 22 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 23 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 10 11 12 A A A Frequencies -- 390.6875 446.5763 500.8827 Red. masses -- 11.0423 7.0467 2.1242 Frc consts -- 0.9930 0.8280 0.3140 IR Inten -- 19.5903 0.0305 0.0479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.12 0.14 -0.07 0.26 -0.01 0.02 -0.04 2 8 -0.24 0.00 0.16 0.00 -0.06 0.00 0.00 0.02 0.00 3 6 -0.13 0.01 0.12 -0.14 -0.07 -0.26 0.01 0.02 0.04 4 6 -0.16 -0.02 0.10 0.21 0.02 0.29 0.00 -0.01 -0.04 5 1 -0.20 0.02 0.12 0.10 0.17 0.34 -0.02 -0.07 -0.09 6 6 -0.16 0.02 0.10 -0.21 0.02 -0.29 0.00 -0.01 0.04 7 1 -0.20 -0.02 0.12 -0.10 0.17 -0.34 0.02 -0.07 0.09 8 8 0.31 0.28 -0.25 0.02 0.01 -0.15 -0.02 -0.01 0.03 9 8 0.31 -0.28 -0.25 -0.02 0.01 0.15 0.02 -0.01 -0.03 10 6 0.06 0.00 0.06 0.04 0.00 0.06 0.13 0.02 0.13 11 1 0.15 0.00 0.13 0.14 0.04 0.18 0.42 0.06 0.40 12 6 0.06 0.00 0.06 -0.04 0.00 -0.06 -0.13 0.02 -0.13 13 1 0.15 0.00 0.13 -0.14 0.04 -0.18 -0.42 0.06 -0.40 14 6 0.03 0.00 -0.02 0.05 0.07 0.00 -0.02 0.00 0.02 15 1 0.06 -0.01 0.05 0.05 0.03 -0.05 -0.08 0.04 -0.11 16 1 0.10 0.01 -0.08 0.04 0.14 0.04 -0.17 -0.01 0.16 17 6 0.03 0.00 -0.02 -0.05 0.07 0.00 0.02 0.00 -0.02 18 1 0.10 -0.01 -0.08 -0.04 0.14 -0.04 0.17 -0.01 -0.16 19 1 0.06 0.01 0.05 -0.05 0.03 0.05 0.08 0.04 0.11 20 6 -0.04 0.01 -0.05 0.10 -0.01 0.05 0.08 -0.03 0.07 21 1 -0.12 0.03 -0.10 0.02 0.01 0.05 0.10 -0.03 0.08 22 6 -0.04 -0.01 -0.05 -0.10 -0.01 -0.05 -0.08 -0.03 -0.07 23 1 -0.12 -0.03 -0.10 -0.02 0.01 -0.05 -0.10 -0.03 -0.08 13 14 15 A A A Frequencies -- 554.9773 581.9325 601.5146 Red. masses -- 6.2280 5.5741 5.5641 Frc consts -- 1.1302 1.1122 1.1861 IR Inten -- 17.4535 0.4701 1.3406 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.13 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 2 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 3 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 4 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 -0.04 0.01 -0.04 5 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 6 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 -0.04 -0.01 -0.04 7 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 8 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 9 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 10 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 11 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 12 6 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 13 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 14 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 15 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 16 1 0.05 0.05 -0.07 0.01 -0.14 0.19 -0.22 -0.13 0.24 17 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 18 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 19 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 20 6 0.01 0.00 -0.03 -0.10 0.07 0.12 0.03 0.31 0.04 21 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 22 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 23 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 16 17 18 A A A Frequencies -- 674.2494 698.1549 734.4650 Red. masses -- 6.7843 12.1760 6.0692 Frc consts -- 1.8172 3.4967 1.9290 IR Inten -- 9.2806 0.8548 4.8358 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.03 0.33 0.05 0.39 0.04 0.09 0.06 0.30 2 8 -0.12 0.00 -0.16 0.31 0.00 -0.27 0.00 0.03 0.00 3 6 0.27 0.03 0.33 0.05 -0.39 0.04 -0.09 0.06 -0.30 4 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 5 1 -0.29 0.08 -0.12 0.02 -0.25 -0.13 -0.42 -0.22 -0.16 6 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 7 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 0.42 -0.22 0.16 8 8 -0.05 -0.05 -0.08 -0.13 0.38 0.07 -0.09 0.11 -0.02 9 8 -0.05 0.05 -0.08 -0.13 -0.38 0.07 0.09 0.11 0.02 10 6 0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 11 1 -0.06 0.06 -0.07 0.02 0.01 0.01 0.03 0.00 0.03 12 6 0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 13 1 -0.06 -0.06 -0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 14 6 -0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 15 1 0.02 -0.09 0.14 0.00 0.00 0.00 0.01 -0.01 -0.01 16 1 0.05 0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 17 6 -0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 18 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 19 1 0.02 0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 0.01 20 6 -0.02 0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 21 1 -0.23 0.17 -0.13 0.01 0.01 -0.01 0.12 -0.04 0.10 22 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 0.02 23 1 -0.23 -0.17 -0.13 0.01 -0.01 -0.01 -0.12 -0.04 -0.10 19 20 21 A A A Frequencies -- 771.5922 802.4381 819.8013 Red. masses -- 5.8274 1.1456 1.2141 Frc consts -- 2.0441 0.4346 0.4807 IR Inten -- 7.5678 72.0879 0.3808 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 2 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 4 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 5 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 6 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 7 1 0.23 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 8 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 11 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.02 0.04 12 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 13 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.02 0.04 14 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 15 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 16 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 17 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 18 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 19 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 20 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 21 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 22 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 23 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 22 23 24 A A A Frequencies -- 877.6447 892.0080 971.1056 Red. masses -- 1.5095 1.1531 1.4849 Frc consts -- 0.6850 0.5406 0.8251 IR Inten -- 1.2845 13.6288 1.0212 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 2 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 4 6 0.00 -0.04 0.02 0.00 -0.02 0.01 0.06 0.01 0.02 5 1 -0.02 -0.07 -0.02 0.38 0.09 0.28 -0.41 -0.16 -0.32 6 6 0.00 -0.04 -0.02 0.00 0.02 0.01 -0.06 0.01 -0.02 7 1 0.02 -0.07 0.02 0.38 -0.09 0.28 0.41 -0.16 0.32 8 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.08 -0.04 0.02 -0.05 0.01 -0.04 0.00 0.03 -0.09 11 1 0.05 -0.01 0.15 0.29 0.06 0.28 0.25 0.03 0.13 12 6 0.08 -0.04 -0.02 -0.05 -0.01 -0.04 0.00 0.03 0.09 13 1 -0.05 -0.01 -0.15 0.29 -0.06 0.28 -0.25 0.03 -0.13 14 6 0.03 -0.02 0.06 0.02 0.01 0.00 -0.02 0.02 -0.07 15 1 -0.03 -0.03 -0.11 -0.04 0.08 -0.07 0.02 0.02 0.05 16 1 -0.14 -0.03 0.19 -0.06 -0.09 0.02 0.11 0.00 -0.18 17 6 -0.03 -0.02 -0.06 0.02 -0.01 0.00 0.02 0.02 0.07 18 1 0.14 -0.03 -0.19 -0.06 0.08 0.02 -0.11 0.00 0.18 19 1 0.03 -0.03 0.11 -0.04 -0.08 -0.07 -0.02 0.02 -0.05 20 6 0.03 0.08 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.01 21 1 -0.51 0.18 -0.28 -0.24 0.06 -0.09 -0.18 -0.01 -0.15 22 6 -0.03 0.08 -0.01 -0.01 -0.02 -0.01 -0.01 -0.05 -0.01 23 1 0.51 0.18 0.28 -0.24 -0.06 -0.09 0.18 -0.01 0.15 25 26 27 A A A Frequencies -- 976.8128 984.8802 996.8811 Red. masses -- 1.3221 1.4601 2.0537 Frc consts -- 0.7432 0.8345 1.2025 IR Inten -- 0.0545 2.7365 0.1080 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 2 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 4 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 -0.01 -0.04 5 1 0.26 0.17 0.23 -0.24 -0.13 -0.22 0.28 0.11 0.22 6 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 -0.01 0.04 7 1 0.26 -0.17 0.23 0.24 -0.13 0.22 -0.29 0.11 -0.22 8 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 6 0.02 0.00 0.05 0.10 0.01 0.09 0.07 0.07 -0.07 11 1 -0.20 0.00 -0.13 -0.41 -0.04 -0.39 -0.02 0.11 -0.11 12 6 0.02 0.01 0.05 -0.10 0.01 -0.09 -0.07 0.07 0.07 13 1 -0.20 0.00 -0.14 0.41 -0.04 0.39 0.02 0.11 0.11 14 6 0.03 0.03 -0.03 0.01 0.00 0.00 0.06 0.05 -0.03 15 1 -0.04 0.17 -0.05 0.00 0.00 -0.04 -0.02 0.11 -0.18 16 1 -0.03 -0.15 -0.06 -0.03 -0.01 0.04 -0.08 0.14 0.13 17 6 0.03 -0.03 -0.03 -0.01 0.00 0.00 -0.06 0.05 0.03 18 1 -0.03 0.15 -0.06 0.03 -0.01 -0.04 0.08 0.14 -0.13 19 1 -0.04 -0.17 -0.05 0.00 0.00 0.04 0.02 0.11 0.18 20 6 -0.07 0.04 -0.03 0.01 -0.01 0.01 0.02 -0.14 0.01 21 1 0.37 -0.05 0.28 -0.15 0.03 -0.07 -0.34 -0.05 -0.29 22 6 -0.07 -0.04 -0.03 -0.01 -0.01 -0.01 -0.02 -0.14 -0.01 23 1 0.37 0.05 0.28 0.15 0.03 0.07 0.34 -0.05 0.28 28 29 30 A A A Frequencies -- 1059.1534 1063.8973 1069.0742 Red. masses -- 1.6380 2.0728 2.1143 Frc consts -- 1.0826 1.3823 1.4237 IR Inten -- 0.0611 1.9083 18.7006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.01 0.01 0.03 -0.03 -0.05 2 8 0.00 0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 3 6 0.00 0.00 0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 4 6 0.00 0.00 0.04 0.01 0.01 -0.04 -0.08 -0.03 0.08 5 1 -0.22 0.03 -0.04 0.12 0.17 0.15 -0.46 0.38 0.23 6 6 0.00 0.00 -0.04 0.01 -0.01 -0.03 0.08 -0.03 -0.08 7 1 0.22 0.03 0.04 0.12 -0.18 0.15 0.46 0.38 -0.23 8 8 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 9 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 10 6 0.02 0.00 -0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 11 1 0.13 -0.15 -0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 12 6 -0.02 0.00 0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 13 1 -0.13 -0.15 0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 14 6 0.13 0.00 -0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 15 1 0.01 -0.11 -0.45 -0.01 -0.18 0.08 -0.01 0.07 0.13 16 1 -0.21 -0.05 0.24 -0.04 -0.18 0.08 0.03 0.03 -0.02 17 6 -0.13 0.00 0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 18 1 0.21 -0.04 -0.24 -0.04 0.18 0.08 -0.03 0.04 0.02 19 1 -0.01 -0.11 0.45 -0.01 0.18 0.08 0.01 0.07 -0.13 20 6 -0.06 0.03 -0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 21 1 0.17 -0.03 0.17 0.30 -0.08 -0.41 -0.06 0.00 -0.06 22 6 0.06 0.03 0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 23 1 -0.16 -0.03 -0.17 0.31 0.08 -0.41 0.06 0.00 0.06 31 32 33 A A A Frequencies -- 1095.9505 1099.5823 1101.8532 Red. masses -- 1.1738 5.1287 1.6996 Frc consts -- 0.8306 3.6535 1.2158 IR Inten -- 3.2068 2.8424 9.3501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.01 -0.07 -0.04 0.00 0.01 0.00 2 8 0.02 0.00 -0.01 0.23 0.00 -0.17 0.00 -0.03 0.00 3 6 -0.03 0.00 0.00 0.01 0.07 -0.04 0.00 0.01 0.00 4 6 0.05 0.03 -0.03 -0.23 -0.01 0.20 0.04 0.02 0.01 5 1 -0.32 0.56 0.22 -0.36 0.22 0.33 -0.11 -0.10 -0.14 6 6 0.05 -0.03 -0.03 -0.23 0.01 0.20 -0.04 0.02 -0.01 7 1 -0.32 -0.56 0.22 -0.36 -0.22 0.33 0.12 -0.09 0.14 8 8 -0.01 0.03 0.01 0.06 -0.13 -0.04 0.00 0.01 0.00 9 8 -0.01 -0.03 0.01 0.06 0.13 -0.04 0.00 0.01 0.00 10 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 0.01 11 1 0.01 0.01 0.01 -0.02 -0.03 -0.02 -0.15 0.36 0.20 12 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 -0.01 13 1 0.01 0.00 0.01 -0.01 0.03 -0.02 0.15 0.36 -0.20 14 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 0.01 0.10 15 1 0.02 -0.03 -0.03 -0.01 0.00 0.01 -0.07 0.26 0.12 16 1 -0.01 0.11 0.05 0.00 -0.10 -0.04 -0.12 0.17 0.27 17 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 0.01 -0.10 18 1 0.00 -0.11 0.04 0.00 0.10 -0.04 0.12 0.17 -0.27 19 1 0.02 0.03 -0.03 -0.01 0.00 0.00 0.07 0.26 -0.12 20 6 0.01 -0.01 0.02 -0.01 0.02 -0.02 -0.06 -0.08 -0.08 21 1 -0.13 0.01 0.04 0.15 0.00 -0.09 0.15 -0.11 -0.02 22 6 0.01 0.01 0.02 -0.01 -0.02 -0.02 0.06 -0.08 0.08 23 1 -0.13 -0.01 0.04 0.15 0.00 -0.09 -0.15 -0.11 0.02 34 35 36 A A A Frequencies -- 1160.6575 1167.5223 1182.3653 Red. masses -- 1.1604 1.1563 1.2249 Frc consts -- 0.9210 0.9287 1.0089 IR Inten -- 1.3425 3.1886 0.6777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 3 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 5 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 6 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 7 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 11 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 12 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 13 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 14 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 15 1 -0.09 0.35 0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 16 1 0.09 -0.39 -0.29 -0.01 0.51 0.17 0.05 -0.10 -0.12 17 6 -0.05 0.00 0.02 0.08 0.00 0.02 0.01 0.02 -0.05 18 1 0.09 0.38 -0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 19 1 -0.09 -0.35 0.29 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 20 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 21 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 0.20 0.06 -0.38 22 6 0.03 0.03 0.01 0.01 0.00 0.01 0.02 -0.04 0.04 23 1 -0.12 0.02 0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 37 38 39 A A A Frequencies -- 1198.9025 1203.0768 1208.6196 Red. masses -- 1.4370 1.5012 2.1126 Frc consts -- 1.2169 1.2802 1.8182 IR Inten -- 85.7099 0.8635 169.4880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.05 0.00 0.00 0.00 -0.08 -0.10 0.08 2 8 0.00 0.11 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 3 6 0.05 -0.06 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.08 4 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 5 1 0.10 -0.11 -0.07 0.07 -0.01 0.03 0.21 -0.22 -0.12 6 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 7 1 -0.11 -0.11 0.07 0.07 0.01 0.03 -0.21 -0.22 0.12 8 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 9 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 10 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 11 1 0.12 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.25 0.09 12 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 13 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.25 -0.09 14 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 15 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.03 -0.19 -0.07 16 1 0.00 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 17 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 18 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 19 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.03 -0.19 0.07 20 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 21 1 0.31 0.01 -0.47 -0.11 -0.10 0.21 -0.24 -0.01 0.41 22 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 23 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.24 -0.01 -0.41 40 41 42 A A A Frequencies -- 1242.7796 1303.9286 1335.8982 Red. masses -- 1.1072 2.6355 1.3207 Frc consts -- 1.0075 2.6401 1.3887 IR Inten -- 3.2044 0.0622 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 4 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 5 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 6 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 7 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 8 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 10 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 11 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 12 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 13 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 14 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 15 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 16 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 17 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 18 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 19 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 20 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 21 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 22 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 23 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 43 44 45 A A A Frequencies -- 1391.7910 1401.5188 1409.4610 Red. masses -- 8.1466 1.1166 3.5006 Frc consts -- 9.2977 1.2923 4.0973 IR Inten -- 220.5801 5.3837 1.5431 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 6 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 8 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 11 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 12 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 13 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 14 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 15 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 16 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.08 -0.18 -0.19 17 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 18 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.08 0.19 -0.19 19 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 20 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 21 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 22 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 23 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 46 47 48 A A A Frequencies -- 1415.1878 1442.3919 1470.7048 Red. masses -- 1.1216 2.2875 6.0504 Frc consts -- 1.3235 2.8041 7.7105 IR Inten -- 3.2149 2.8798 95.5386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.03 0.03 2 8 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.03 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 5 1 0.02 -0.01 -0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.38 -0.03 7 1 0.02 0.01 -0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 10 6 0.01 0.01 -0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 11 1 0.01 0.00 -0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 12 6 0.01 -0.01 -0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 13 1 0.01 0.00 -0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 14 6 -0.01 -0.04 0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 15 1 -0.23 0.24 -0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 16 1 0.35 0.25 -0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 17 6 -0.01 0.04 0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 18 1 0.35 -0.25 -0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 19 1 -0.23 -0.24 -0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 20 6 0.00 -0.01 0.00 0.02 -0.08 -0.08 -0.02 -0.06 0.18 21 1 0.00 -0.01 0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 22 6 0.00 0.01 0.00 -0.02 -0.07 0.08 -0.02 0.06 0.18 23 1 0.00 0.01 0.01 0.05 -0.07 -0.03 -0.13 0.01 -0.11 49 50 51 A A A Frequencies -- 1544.1130 1665.6301 1691.5513 Red. masses -- 4.5786 9.5854 8.3898 Frc consts -- 6.4319 15.6682 14.1441 IR Inten -- 1.8889 14.2978 17.1332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 2 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 4 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 5 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 6 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.01 -0.01 7 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 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 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.18 0.23 11 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 12 6 0.09 -0.23 -0.08 -0.14 -0.44 0.11 0.25 0.19 -0.23 13 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 14 6 0.03 -0.03 -0.08 0.00 -0.02 0.02 0.03 -0.01 -0.08 15 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 16 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 17 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 18 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 19 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 20 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 21 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 22 6 -0.17 0.01 0.22 0.11 -0.13 -0.17 0.26 -0.13 -0.31 23 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 52 53 54 A A A Frequencies -- 2098.7197 2176.1118 2980.7634 Red. masses -- 13.1567 12.8710 1.0869 Frc consts -- 34.1433 35.9107 5.6900 IR Inten -- 632.0330 202.2022 0.0432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 2 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 4 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 5 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 6 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 7 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 8 8 0.15 -0.34 -0.11 0.13 -0.31 -0.10 0.00 0.00 0.00 9 8 -0.15 -0.34 0.11 0.14 0.32 -0.10 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 15 1 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.40 -0.16 0.14 16 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 0.18 -0.38 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 18 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 0.18 0.38 19 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.40 -0.16 -0.14 20 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 55 56 57 A A A Frequencies -- 3003.4440 3071.9307 3073.1659 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8140 5.8261 5.8519 IR Inten -- 17.1100 11.7086 4.7118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 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 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 15 1 0.38 0.16 -0.13 0.49 0.18 -0.13 0.50 0.18 -0.14 16 1 0.34 -0.19 0.39 -0.29 0.13 -0.29 -0.31 0.14 -0.31 17 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 18 1 0.34 0.19 0.39 -0.31 -0.14 -0.30 0.30 0.14 0.30 19 1 0.38 -0.16 -0.14 0.51 -0.18 -0.14 -0.48 0.17 0.13 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1205 3166.2894 3186.6060 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3681 6.3678 6.4455 IR Inten -- 57.7131 4.6843 32.5230 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 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 0.01 -0.01 -0.01 -0.01 0.01 0.01 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 -0.01 0.01 0.00 -0.01 0.03 0.03 -0.04 11 1 -0.06 -0.05 0.07 -0.08 -0.08 0.10 -0.39 -0.35 0.46 12 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 13 1 0.06 -0.06 -0.07 -0.08 0.07 0.09 0.39 -0.35 -0.46 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 21 1 0.11 0.70 0.07 -0.10 -0.66 -0.07 -0.02 -0.11 -0.01 22 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 23 1 -0.10 0.67 -0.07 -0.11 0.69 -0.07 0.02 -0.11 0.01 61 62 63 A A A Frequencies -- 3196.8034 3224.5660 3230.6634 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5409 6.6199 6.6850 IR Inten -- 59.2513 46.3256 82.8126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 5 1 0.01 0.02 -0.02 -0.24 -0.42 0.52 -0.23 -0.41 0.51 6 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 7 1 0.01 -0.02 -0.02 0.23 -0.41 -0.51 -0.24 0.42 0.52 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 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.39 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 12 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 22 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 -0.14 0.01 0.00 -0.02 0.00 0.00 -0.02 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 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 -- 1479.053472048.877992671.92584 X 1.00000 0.00001 -0.00255 Y -0.00001 1.00000 0.00001 Z 0.00255 -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) 0.05856 0.04227 0.03242 Rotational constants (GHZ): 1.22020 0.88084 0.67545 1 imaginary frequencies ignored. Zero-point vibrational energy 486512.8 (Joules/Mol) 116.27935 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.47 178.18 200.34 240.63 314.93 (Kelvin) 337.87 370.96 517.26 562.11 642.52 720.66 798.49 837.27 865.44 970.09 1004.49 1056.73 1110.15 1154.53 1179.51 1262.73 1283.40 1397.20 1405.41 1417.02 1434.29 1523.88 1530.71 1538.16 1576.83 1582.05 1585.32 1669.93 1679.80 1701.16 1724.95 1730.96 1738.93 1788.08 1876.06 1922.06 2002.47 2016.47 2027.90 2036.14 2075.28 2116.01 2221.63 2396.47 2433.76 3019.59 3130.94 4288.65 4321.28 4419.82 4421.59 4553.90 4555.58 4584.81 4599.48 4639.43 4648.20 Zero-point correction= 0.185303 (Hartree/Particle) Thermal correction to Energy= 0.195304 Thermal correction to Enthalpy= 0.196248 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134883 Sum of electronic and thermal Energies= 0.144884 Sum of electronic and thermal Enthalpies= 0.145828 Sum of electronic and thermal Free Energies= 0.099119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.555 39.240 98.309 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.778 33.278 26.399 Vibration 1 0.597 1.973 4.431 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.883 2.466 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164935D-68 -68.782688 -158.377992 Total V=0 0.282203D+17 16.450562 37.878820 Vib (Bot) 0.173375D-82 -82.761012 -190.564273 Vib (Bot) 1 0.339654D+01 0.531037 1.222758 Vib (Bot) 2 0.164866D+01 0.217130 0.499961 Vib (Bot) 3 0.146062D+01 0.164537 0.378861 Vib (Bot) 4 0.120603D+01 0.081359 0.187336 Vib (Bot) 5 0.904091D+00 -0.043788 -0.100826 Vib (Bot) 6 0.836930D+00 -0.077311 -0.178015 Vib (Bot) 7 0.754139D+00 -0.122549 -0.282179 Vib (Bot) 8 0.509994D+00 -0.292435 -0.673357 Vib (Bot) 9 0.459300D+00 -0.337904 -0.778052 Vib (Bot) 10 0.385069D+00 -0.414461 -0.954332 Vib (Bot) 11 0.327870D+00 -0.484299 -1.115139 Vib (Bot) 12 0.281420D+00 -0.550645 -1.267906 Vib (Bot) 13 0.261348D+00 -0.582780 -1.341901 Vib (Bot) 14 0.247853D+00 -0.605806 -1.394920 Vib (V=0) 0.296646D+03 2.472238 5.692538 Vib (V=0) 1 0.393315D+01 0.594740 1.369440 Vib (V=0) 2 0.222281D+01 0.346902 0.798771 Vib (V=0) 3 0.204383D+01 0.310445 0.714826 Vib (V=0) 4 0.180557D+01 0.256615 0.590877 Vib (V=0) 5 0.153314D+01 0.185582 0.427318 Vib (V=0) 6 0.147491D+01 0.168766 0.388598 Vib (V=0) 7 0.140483D+01 0.147625 0.339919 Vib (V=0) 8 0.121421D+01 0.084293 0.194092 Vib (V=0) 9 0.117894D+01 0.071491 0.164614 Vib (V=0) 10 0.113109D+01 0.053498 0.123184 Vib (V=0) 11 0.109791D+01 0.040567 0.093410 Vib (V=0) 12 0.107376D+01 0.030906 0.071164 Vib (V=0) 13 0.106418D+01 0.027017 0.062208 Vib (V=0) 14 0.105806D+01 0.024510 0.056437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101861D+07 6.008009 13.833951 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014233 0.000216181 -0.000015474 2 8 0.000001344 -0.000012098 0.000016476 3 6 0.000063844 0.000019143 -0.000010736 4 6 0.000022367 0.000029962 0.000017708 5 1 -0.000022757 0.000013060 0.000007578 6 6 -0.000027751 -0.000060580 0.000057313 7 1 -0.000011350 0.000005620 -0.000028045 8 8 0.000036285 -0.000024040 -0.000032618 9 8 -0.000035559 -0.000168278 -0.000008200 10 6 -0.000052541 0.000018687 0.000050567 11 1 0.000000568 -0.000005203 0.000005676 12 6 -0.000010783 0.000000021 -0.000012916 13 1 0.000006109 0.000016462 0.000003574 14 6 -0.000024740 -0.000018149 0.000053883 15 1 -0.000007836 0.000001310 0.000011426 16 1 0.000004278 -0.000011054 -0.000007079 17 6 0.000009742 0.000019231 -0.000078576 18 1 -0.000011618 0.000004401 0.000002142 19 1 0.000013747 0.000015289 0.000013279 20 6 0.000044332 0.000003103 -0.000051099 21 1 0.000000713 0.000007419 0.000021549 22 6 0.000016379 -0.000057295 -0.000003807 23 1 -0.000000540 -0.000013191 -0.000012622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216181 RMS 0.000042196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122289 RMS 0.000016552 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03587 0.00050 0.00164 0.00278 0.00354 Eigenvalues --- 0.00392 0.00423 0.00700 0.00775 0.00783 Eigenvalues --- 0.00865 0.00910 0.01025 0.01218 0.01312 Eigenvalues --- 0.01372 0.01561 0.01608 0.01807 0.01809 Eigenvalues --- 0.01945 0.02344 0.02681 0.02966 0.03105 Eigenvalues --- 0.03693 0.03799 0.03807 0.03899 0.03994 Eigenvalues --- 0.04124 0.05227 0.05570 0.06126 0.07286 Eigenvalues --- 0.08020 0.09756 0.09795 0.10498 0.14778 Eigenvalues --- 0.17877 0.19877 0.21798 0.24365 0.25229 Eigenvalues --- 0.26078 0.27491 0.27644 0.29113 0.29233 Eigenvalues --- 0.32172 0.32427 0.33763 0.33998 0.34461 Eigenvalues --- 0.36152 0.36408 0.41597 0.44964 0.48404 Eigenvalues --- 0.62725 0.94794 0.95504 Eigenvectors required to have negative eigenvalues: R20 R14 R15 R21 R23 1 0.36145 0.36129 0.21578 0.21574 0.16575 R17 R19 R13 D50 D54 1 0.16567 0.13931 0.13927 0.13159 -0.13155 Angle between quadratic step and forces= 75.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018848 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66354 0.00008 0.00000 0.00028 0.00028 2.66382 R2 2.81229 -0.00002 0.00000 -0.00002 -0.00002 2.81227 R3 2.30656 -0.00005 0.00000 -0.00009 -0.00009 2.30648 R4 4.56578 -0.00001 0.00000 0.00025 0.00025 4.56603 R5 2.66372 0.00007 0.00000 0.00010 0.00010 2.66382 R6 5.21334 0.00001 0.00000 -0.00139 -0.00139 5.21196 R7 5.21204 0.00001 0.00000 -0.00007 -0.00007 5.21196 R8 2.81239 -0.00002 0.00000 -0.00012 -0.00012 2.81227 R9 2.30636 0.00012 0.00000 0.00012 0.00012 2.30648 R10 4.56622 -0.00001 0.00000 -0.00019 -0.00019 4.56603 R11 2.06467 -0.00001 0.00000 0.00000 0.00000 2.06467 R12 2.66469 0.00007 0.00000 0.00003 0.00003 2.66472 R13 4.97969 -0.00002 0.00000 -0.00010 -0.00010 4.97959 R14 4.10176 -0.00001 0.00000 -0.00030 -0.00030 4.10145 R15 4.83869 -0.00002 0.00000 -0.00064 -0.00064 4.83805 R16 4.99555 0.00001 0.00000 0.00050 0.00050 4.99605 R17 4.57963 0.00000 0.00000 0.00005 0.00005 4.57969 R18 2.06464 0.00001 0.00000 0.00004 0.00004 2.06467 R19 4.97937 0.00000 0.00000 0.00021 0.00021 4.97959 R20 4.10084 0.00000 0.00000 0.00062 0.00062 4.10145 R21 4.83720 0.00000 0.00000 0.00085 0.00085 4.83805 R22 4.99568 0.00001 0.00000 0.00036 0.00036 4.99604 R23 4.57875 0.00001 0.00000 0.00094 0.00094 4.57969 R24 5.08861 0.00000 0.00000 0.00047 0.00047 5.08908 R25 5.08755 0.00004 0.00000 0.00154 0.00154 5.08909 R26 2.07774 -0.00001 0.00000 -0.00001 -0.00001 2.07773 R27 2.63947 -0.00002 0.00000 0.00003 0.00003 2.63950 R28 2.63514 -0.00005 0.00000 -0.00015 -0.00015 2.63499 R29 2.07775 -0.00001 0.00000 -0.00002 -0.00002 2.07773 R30 2.63510 -0.00002 0.00000 -0.00011 -0.00011 2.63499 R31 2.12408 0.00001 0.00000 0.00000 0.00000 2.12409 R32 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R33 2.87627 0.00004 0.00000 0.00005 0.00005 2.87632 R34 2.81512 0.00002 0.00000 0.00012 0.00012 2.81524 R35 2.12813 0.00000 0.00000 0.00002 0.00002 2.12815 R36 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R37 2.81537 -0.00003 0.00000 -0.00013 -0.00013 2.81524 R38 2.08298 -0.00001 0.00000 -0.00003 -0.00003 2.08295 R39 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 A1 1.90350 -0.00005 0.00000 -0.00021 -0.00021 1.90330 A2 2.02614 0.00005 0.00000 0.00018 0.00018 2.02631 A3 2.35354 0.00000 0.00000 0.00003 0.00003 2.35357 A4 1.61170 -0.00001 0.00000 0.00008 0.00008 1.61178 A5 1.88338 0.00004 0.00000 0.00013 0.00012 1.88351 A6 1.76055 0.00003 0.00000 0.00031 0.00031 1.76086 A7 1.76039 0.00001 0.00000 0.00047 0.00047 1.76086 A8 0.85678 0.00002 0.00000 0.00019 0.00019 0.85697 A9 1.90341 -0.00003 0.00000 -0.00012 -0.00012 1.90330 A10 2.02597 0.00006 0.00000 0.00035 0.00035 2.02631 A11 2.35380 -0.00003 0.00000 -0.00023 -0.00023 2.35357 A12 1.61172 0.00001 0.00000 0.00006 0.00006 1.61178 A13 2.10185 -0.00002 0.00000 -0.00030 -0.00030 2.10155 A14 1.86717 0.00002 0.00000 0.00009 0.00009 1.86726 A15 2.28601 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1.30332 A34 0.86237 0.00000 0.00000 -0.00008 -0.00008 0.86229 A35 2.02070 0.00000 0.00000 -0.00001 -0.00001 2.02070 A36 1.57319 0.00001 0.00000 0.00014 0.00014 1.57333 A37 1.60411 0.00000 0.00000 0.00002 0.00002 1.60413 A38 1.81847 0.00001 0.00000 0.00017 0.00017 1.81865 A39 2.10137 -0.00002 0.00000 -0.00008 -0.00008 2.10129 A40 2.10775 0.00000 0.00000 0.00004 0.00004 2.10780 A41 2.06148 0.00001 0.00000 0.00004 0.00004 2.06152 A42 1.57347 0.00000 0.00000 -0.00014 -0.00014 1.57333 A43 2.02052 0.00000 0.00000 0.00018 0.00018 2.02070 A44 1.81889 0.00000 0.00000 -0.00025 -0.00025 1.81865 A45 1.60394 0.00000 0.00000 0.00019 0.00019 1.60413 A46 2.10142 -0.00001 0.00000 -0.00013 -0.00013 2.10129 A47 2.06153 0.00001 0.00000 -0.00001 -0.00001 2.06152 A48 2.10763 0.00000 0.00000 0.00017 0.00017 2.10780 A49 1.85501 -0.00001 0.00000 0.00002 0.00002 1.85503 A50 1.92031 0.00002 0.00000 0.00000 0.00000 1.92031 A51 1.92402 0.00000 0.00000 0.00013 0.00013 1.92416 A52 1.90505 0.00000 0.00000 0.00009 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2.93478 0.00000 0.00000 -0.00001 -0.00001 2.93477 D140 -1.53238 0.00000 0.00000 -0.00037 -0.00037 -1.53275 D141 1.22005 0.00000 0.00000 -0.00015 -0.00015 1.21990 D142 -1.15163 -0.00001 0.00000 -0.00017 -0.00017 -1.15180 D143 -1.24177 -0.00001 0.00000 -0.00005 -0.00005 -1.24182 D144 0.57426 -0.00001 0.00000 -0.00041 -0.00041 0.57385 D145 -2.95650 -0.00001 0.00000 -0.00019 -0.00019 -2.95669 D146 -1.45749 -0.00002 0.00000 -0.00005 -0.00005 -1.45755 D147 -0.89613 0.00000 0.00000 -0.00003 -0.00003 -0.89616 D148 -1.83395 -0.00001 0.00000 0.00016 0.00016 -1.83378 D149 2.76510 -0.00001 0.00000 0.00006 0.00006 2.76516 D150 -2.95672 0.00001 0.00000 0.00008 0.00008 -2.95664 D151 2.38865 0.00000 0.00000 0.00028 0.00028 2.38893 D152 0.74056 0.00000 0.00000 0.00017 0.00017 0.74073 D153 1.30193 0.00002 0.00000 0.00019 0.00019 1.30211 D154 0.36411 0.00000 0.00000 0.00039 0.00039 0.36449 D155 1.15183 0.00001 0.00000 -0.00003 -0.00003 1.15180 D156 1.24169 0.00002 0.00000 0.00013 0.00013 1.24182 D157 -0.57364 0.00000 0.00000 -0.00021 -0.00021 -0.57385 D158 2.95689 0.00001 0.00000 -0.00021 -0.00021 2.95669 D159 -3.02476 0.00001 0.00000 -0.00004 -0.00004 -3.02479 D160 -2.93490 0.00001 0.00000 0.00013 0.00013 -2.93477 D161 1.53296 0.00000 0.00000 -0.00021 -0.00021 1.53274 D162 -1.21970 0.00000 0.00000 -0.00021 -0.00021 -1.21991 D163 -1.01136 0.00000 0.00000 -0.00029 -0.00029 -1.01165 D164 -0.92150 0.00000 0.00000 -0.00013 -0.00013 -0.92163 D165 -2.73683 -0.00002 0.00000 -0.00047 -0.00047 -2.73730 D166 0.79370 -0.00001 0.00000 -0.00046 -0.00046 0.79324 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001785 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-1.720749D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4095 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.4882 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2206 -DE/DX = 0.0 ! ! R4 R(1,19) 2.4161 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4096 -DE/DX = 0.0001 ! ! R6 R(2,15) 2.7588 -DE/DX = 0.0 ! ! R7 R(2,19) 2.7581 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4883 -DE/DX = 0.0 ! ! R9 R(3,9) 1.2205 -DE/DX = 0.0001 ! ! R10 R(3,15) 2.4163 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0926 -DE/DX = 0.0 ! ! R12 R(4,6) 1.4101 -DE/DX = 0.0001 ! ! R13 R(4,10) 2.6351 -DE/DX = 0.0 ! ! R14 R(4,22) 2.1706 -DE/DX = 0.0 ! ! R15 R(4,23) 2.5605 -DE/DX = 0.0 ! ! R16 R(5,10) 2.6435 -DE/DX = 0.0 ! ! R17 R(5,22) 2.4234 -DE/DX = 0.0 ! ! R18 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R19 R(6,12) 2.635 -DE/DX = 0.0 ! ! R20 R(6,20) 2.1701 -DE/DX = 0.0 ! ! R21 R(6,21) 2.5597 -DE/DX = 0.0 ! ! R22 R(7,12) 2.6436 -DE/DX = 0.0 ! ! R23 R(7,20) 2.423 -DE/DX = 0.0 ! ! R24 R(8,19) 2.6928 -DE/DX = 0.0 ! ! R25 R(9,15) 2.6922 -DE/DX = 0.0 ! ! R26 R(10,11) 1.0995 -DE/DX = 0.0 ! ! R27 R(10,12) 1.3967 -DE/DX = 0.0 ! ! R28 R(10,22) 1.3945 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0995 -DE/DX = 0.0 ! ! R30 R(12,20) 1.3944 -DE/DX = 0.0 ! ! R31 R(14,15) 1.124 -DE/DX = 0.0 ! ! R32 R(14,16) 1.1262 -DE/DX = 0.0 ! ! R33 R(14,17) 1.5221 -DE/DX = 0.0 ! ! R34 R(14,20) 1.4897 -DE/DX = 0.0 ! ! R35 R(17,18) 1.1262 -DE/DX = 0.0 ! ! R36 R(17,19) 1.124 -DE/DX = 0.0 ! ! R37 R(17,22) 1.4898 -DE/DX = 0.0 ! ! R38 R(20,21) 1.1023 -DE/DX = 0.0 ! ! R39 R(22,23) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.0627 -DE/DX = 0.0 ! ! A2 A(2,1,8) 116.0891 -DE/DX = 0.0001 ! ! A3 A(4,1,8) 134.848 -DE/DX = 0.0 ! ! A4 A(4,1,19) 92.3437 -DE/DX = 0.0 ! ! A5 A(1,2,3) 107.91 -DE/DX = 0.0 ! ! A6 A(1,2,15) 100.8719 -DE/DX = 0.0 ! ! A7 A(3,2,19) 100.8631 -DE/DX = 0.0 ! ! A8 A(15,2,19) 49.0898 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.0575 -DE/DX = 0.0 ! ! A10 A(2,3,9) 116.0794 -DE/DX = 0.0001 ! ! A11 A(6,3,9) 134.8629 -DE/DX = 0.0 ! ! A12 A(6,3,15) 92.3446 -DE/DX = 0.0 ! ! A13 A(1,4,5) 120.4273 -DE/DX = 0.0 ! ! A14 A(1,4,6) 106.9809 -DE/DX = 0.0 ! ! A15 A(1,4,10) 130.9786 -DE/DX = 0.0 ! ! A16 A(1,4,22) 99.5923 -DE/DX = 0.0 ! ! A17 A(1,4,23) 89.629 -DE/DX = 0.0 ! ! A18 A(5,4,6) 125.9739 -DE/DX = 0.0 ! ! A19 A(5,4,23) 74.6745 -DE/DX = 0.0 ! ! A20 A(6,4,10) 89.8558 -DE/DX = 0.0 ! ! A21 A(6,4,22) 107.4391 -DE/DX = 0.0 ! ! A22 A(6,4,23) 132.6976 -DE/DX = 0.0 ! ! A23 A(10,4,23) 49.4046 -DE/DX = 0.0 ! ! A24 A(3,6,4) 106.9807 -DE/DX = 0.0 ! ! A25 A(3,6,7) 120.407 -DE/DX = 0.0 ! ! A26 A(3,6,12) 130.9783 -DE/DX = 0.0 ! ! A27 A(3,6,20) 99.5915 -DE/DX = 0.0 ! ! A28 A(3,6,21) 89.6322 -DE/DX = 0.0 ! ! A29 A(4,6,7) 125.9935 -DE/DX = 0.0 ! ! A30 A(4,6,12) 89.8539 -DE/DX = 0.0 ! ! A31 A(4,6,20) 107.4411 -DE/DX = 0.0 ! ! A32 A(4,6,21) 132.7097 -DE/DX = 0.0 ! ! A33 A(7,6,21) 74.6529 -DE/DX = 0.0 ! ! A34 A(12,6,21) 49.4102 -DE/DX = 0.0 ! ! A35 A(4,10,11) 115.7777 -DE/DX = 0.0 ! ! A36 A(4,10,12) 90.1373 -DE/DX = 0.0 ! ! A37 A(5,10,11) 91.9089 -DE/DX = 0.0 ! ! A38 A(5,10,12) 104.1909 -DE/DX = 0.0 ! ! A39 A(11,10,12) 120.3994 -DE/DX = 0.0 ! ! A40 A(11,10,22) 120.7653 -DE/DX = 0.0 ! ! A41 A(12,10,22) 118.1141 -DE/DX = 0.0 ! ! A42 A(6,12,10) 90.1529 -DE/DX = 0.0 ! ! A43 A(6,12,13) 115.7673 -DE/DX = 0.0 ! ! A44 A(7,12,10) 104.215 -DE/DX = 0.0 ! ! A45 A(7,12,13) 91.8989 -DE/DX = 0.0 ! ! A46 A(10,12,13) 120.4024 -DE/DX = 0.0 ! ! A47 A(10,12,20) 118.117 -DE/DX = 0.0 ! ! A48 A(13,12,20) 120.7582 -DE/DX = 0.0 ! ! A49 A(15,14,16) 106.2843 -DE/DX = 0.0 ! ! A50 A(15,14,17) 110.0255 -DE/DX = 0.0 ! ! A51 A(15,14,20) 110.2384 -DE/DX = 0.0 ! ! A52 A(16,14,17) 109.1511 -DE/DX = 0.0 ! ! A53 A(16,14,20) 107.323 -DE/DX = 0.0 ! ! A54 A(17,14,20) 113.523 -DE/DX = 0.0 ! ! A55 A(2,15,9) 48.361 -DE/DX = 0.0 ! ! A56 A(2,15,14) 112.0273 -DE/DX = 0.0 ! ! A57 A(3,15,14) 106.8158 -DE/DX = 0.0 ! ! A58 A(9,15,14) 125.7926 -DE/DX = 0.0 ! ! A59 A(14,17,18) 109.1583 -DE/DX = 0.0 ! ! A60 A(14,17,19) 110.0188 -DE/DX = 0.0 ! ! A61 A(14,17,22) 113.5136 -DE/DX = 0.0 ! ! A62 A(18,17,19) 106.2995 -DE/DX = 0.0 ! ! A63 A(18,17,22) 107.3151 -DE/DX = 0.0 ! ! A64 A(19,17,22) 110.242 -DE/DX = 0.0 ! ! A65 A(1,19,17) 106.8386 -DE/DX = 0.0 ! ! A66 A(2,19,8) 48.3657 -DE/DX = 0.0 ! ! A67 A(2,19,17) 112.0626 -DE/DX = 0.0 ! ! A68 A(8,19,17) 125.7978 -DE/DX = 0.0 ! ! A69 A(6,20,14) 99.8128 -DE/DX = 0.0 ! ! A70 A(7,20,14) 126.2015 -DE/DX = 0.0 ! ! A71 A(7,20,21) 81.1671 -DE/DX = 0.0 ! ! A72 A(12,20,14) 119.6875 -DE/DX = 0.0 ! ! A73 A(12,20,21) 120.4737 -DE/DX = 0.0 ! ! A74 A(14,20,21) 115.8692 -DE/DX = 0.0 ! ! A75 A(4,22,17) 99.7954 -DE/DX = 0.0 ! ! A76 A(5,22,17) 126.1815 -DE/DX = 0.0 ! ! A77 A(5,22,23) 81.2056 -DE/DX = 0.0 ! ! A78 A(10,22,17) 119.6954 -DE/DX = 0.0 ! ! A79 A(10,22,23) 120.4865 -DE/DX = 0.0 ! ! A80 A(17,22,23) 115.8522 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.8959 -DE/DX = 0.0 ! ! D2 D(4,1,2,15) 62.0289 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9766 -DE/DX = 0.0 ! ! D4 D(8,1,2,15) -118.0987 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 153.6348 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) 0.5536 -DE/DX = 0.0 ! ! D7 D(2,1,4,10) -104.6213 -DE/DX = 0.0 ! ! D8 D(2,1,4,22) -111.1252 -DE/DX = 0.0 ! ! D9 D(2,1,4,23) -134.4442 -DE/DX = 0.0 ! ! D10 D(8,1,4,5) -26.2036 -DE/DX = 0.0 ! ! D11 D(8,1,4,6) -179.2849 -DE/DX = 0.0 ! ! D12 D(8,1,4,10) 75.5403 -DE/DX = 0.0 ! ! D13 D(8,1,4,22) 69.0364 -DE/DX = 0.0 ! ! D14 D(8,1,4,23) 45.7174 -DE/DX = 0.0 ! ! D15 D(19,1,4,5) -117.4894 -DE/DX = 0.0 ! ! D16 D(19,1,4,6) 89.4294 -DE/DX = 0.0 ! ! D17 D(19,1,4,10) -15.7455 -DE/DX = 0.0 ! ! D18 D(19,1,4,22) -22.2494 -DE/DX = 0.0 ! ! D19 D(19,1,4,23) -45.5684 -DE/DX = 0.0 ! ! D20 D(4,1,19,17) -4.0042 -DE/DX = 0.0 ! ! D21 D(1,2,3,6) 0.8935 -DE/DX = 0.0 ! ! D22 D(1,2,3,9) -179.0021 -DE/DX = 0.0 ! ! D23 D(19,2,3,6) -62.0446 -DE/DX = 0.0 ! ! D24 D(19,2,3,9) 118.0598 -DE/DX = 0.0 ! ! D25 D(1,2,15,9) -137.5717 -DE/DX = 0.0 ! ! D26 D(1,2,15,14) -18.592 -DE/DX = 0.0 ! ! D27 D(19,2,15,9) -172.7501 -DE/DX = 0.0 ! ! D28 D(19,2,15,14) -53.7704 -DE/DX = 0.0 ! ! D29 D(3,2,19,8) 137.5673 -DE/DX = 0.0 ! ! D30 D(3,2,19,17) 18.6088 -DE/DX = 0.0 ! ! D31 D(15,2,19,8) 172.7308 -DE/DX = 0.0 ! ! D32 D(15,2,19,17) 53.7722 -DE/DX = 0.0 ! ! D33 D(2,3,6,4) -0.5473 -DE/DX = 0.0 ! ! D34 D(2,3,6,7) -153.6335 -DE/DX = 0.0 ! ! D35 D(2,3,6,12) 104.6245 -DE/DX = 0.0 ! ! D36 D(2,3,6,20) 111.1333 -DE/DX = 0.0 ! ! D37 D(2,3,6,21) 134.4649 -DE/DX = 0.0 ! ! D38 D(9,3,6,4) 179.3204 -DE/DX = 0.0 ! ! D39 D(9,3,6,7) 26.2343 -DE/DX = 0.0 ! ! D40 D(9,3,6,12) -75.5078 -DE/DX = 0.0 ! ! D41 D(9,3,6,20) -68.999 -DE/DX = 0.0 ! ! D42 D(9,3,6,21) -45.6674 -DE/DX = 0.0 ! ! D43 D(15,3,6,4) -89.4452 -DE/DX = 0.0 ! ! D44 D(15,3,6,7) 117.4686 -DE/DX = 0.0 ! ! D45 D(15,3,6,12) 15.7265 -DE/DX = 0.0 ! ! D46 D(15,3,6,20) 22.2354 -DE/DX = 0.0 ! ! D47 D(15,3,6,21) 45.567 -DE/DX = 0.0 ! ! D48 D(6,3,15,14) 4.0304 -DE/DX = 0.0 ! ! D49 D(1,4,6,3) -0.0037 -DE/DX = 0.0 ! ! D50 D(1,4,6,7) 151.1471 -DE/DX = 0.0 ! ! D51 D(1,4,6,12) -133.2306 -DE/DX = 0.0 ! ! D52 D(1,4,6,20) -106.1773 -DE/DX = 0.0 ! ! D53 D(1,4,6,21) -105.8312 -DE/DX = 0.0 ! ! D54 D(5,4,6,3) -151.1634 -DE/DX = 0.0 ! ! D55 D(5,4,6,7) -0.0127 -DE/DX = 0.0 ! ! D56 D(5,4,6,12) 75.6097 -DE/DX = 0.0 ! ! D57 D(5,4,6,20) 102.663 -DE/DX = 0.0 ! ! D58 D(5,4,6,21) 103.0091 -DE/DX = 0.0 ! ! D59 D(10,4,6,3) 133.2244 -DE/DX = 0.0 ! ! D60 D(10,4,6,7) -75.6248 -DE/DX = 0.0 ! ! D61 D(10,4,6,12) -0.0025 -DE/DX = 0.0 ! ! D62 D(10,4,6,20) 27.0508 -DE/DX = 0.0 ! ! D63 D(10,4,6,21) 27.3969 -DE/DX = 0.0 ! ! D64 D(22,4,6,3) 106.1701 -DE/DX = 0.0 ! ! D65 D(22,4,6,7) -102.6792 -DE/DX = 0.0 ! ! D66 D(22,4,6,12) -27.0568 -DE/DX = 0.0 ! ! D67 D(22,4,6,20) -0.0035 -DE/DX = 0.0 ! ! D68 D(22,4,6,21) 0.3426 -DE/DX = 0.0 ! ! D69 D(23,4,6,3) 105.8123 -DE/DX = 0.0 ! ! D70 D(23,4,6,7) -103.037 -DE/DX = 0.0 ! ! D71 D(23,4,6,12) -27.4146 -DE/DX = 0.0 ! ! D72 D(23,4,6,20) -0.3613 -DE/DX = 0.0 ! ! D73 D(23,4,6,21) -0.0152 -DE/DX = 0.0 ! ! D74 D(1,4,10,11) -123.1018 -DE/DX = 0.0 ! ! D75 D(1,4,10,12) 112.6276 -DE/DX = 0.0 ! ! D76 D(6,4,10,11) 124.2753 -DE/DX = 0.0 ! ! D77 D(6,4,10,12) 0.0046 -DE/DX = 0.0 ! ! D78 D(23,4,10,11) -82.1868 -DE/DX = 0.0 ! ! D79 D(23,4,10,12) 153.5425 -DE/DX = 0.0 ! ! D80 D(1,4,22,17) 49.9249 -DE/DX = 0.0 ! ! D81 D(6,4,22,17) -61.3937 -DE/DX = 0.0 ! ! D82 D(4,5,10,22) -59.1529 -DE/DX = 0.0 ! ! D83 D(3,6,12,10) -112.6161 -DE/DX = 0.0 ! ! D84 D(3,6,12,13) 123.104 -DE/DX = 0.0 ! ! D85 D(4,6,12,10) 0.0046 -DE/DX = 0.0 ! ! D86 D(4,6,12,13) -124.2753 -DE/DX = 0.0 ! ! D87 D(21,6,12,10) -153.5534 -DE/DX = 0.0 ! ! D88 D(21,6,12,13) 82.1666 -DE/DX = 0.0 ! ! D89 D(3,6,20,14) -49.9205 -DE/DX = 0.0 ! ! D90 D(4,6,20,14) 61.3981 -DE/DX = 0.0 ! ! D91 D(6,7,12,20) 59.1672 -DE/DX = 0.0 ! ! D92 D(4,10,12,6) -0.0025 -DE/DX = 0.0 ! ! D93 D(4,10,12,7) 19.5165 -DE/DX = 0.0 ! ! D94 D(4,10,12,13) 120.3681 -DE/DX = 0.0 ! ! D95 D(4,10,12,20) -49.9684 -DE/DX = 0.0 ! ! D96 D(5,10,12,6) -19.5268 -DE/DX = 0.0 ! ! D97 D(5,10,12,7) -0.0078 -DE/DX = 0.0 ! ! D98 D(5,10,12,13) 100.8438 -DE/DX = 0.0 ! ! D99 D(5,10,12,20) -69.4928 -DE/DX = 0.0 ! ! D100 D(11,10,12,6) -120.374 -DE/DX = 0.0 ! ! D101 D(11,10,12,7) -100.855 -DE/DX = 0.0 ! ! D102 D(11,10,12,13) -0.0034 -DE/DX = 0.0 ! ! D103 D(11,10,12,20) -170.34 -DE/DX = 0.0 ! ! D104 D(22,10,12,6) 49.9712 -DE/DX = 0.0 ! ! D105 D(22,10,12,7) 69.4902 -DE/DX = 0.0 ! ! D106 D(22,10,12,13) 170.3418 -DE/DX = 0.0 ! ! D107 D(22,10,12,20) 0.0052 -DE/DX = 0.0 ! ! D108 D(11,10,22,17) -155.3361 -DE/DX = 0.0 ! ! D109 D(11,10,22,23) 1.3353 -DE/DX = 0.0 ! ! D110 D(12,10,22,17) 34.3556 -DE/DX = 0.0 ! ! D111 D(12,10,22,23) -168.9731 -DE/DX = 0.0 ! ! D112 D(10,12,20,14) -34.3737 -DE/DX = 0.0 ! ! D113 D(10,12,20,21) 168.9616 -DE/DX = 0.0 ! ! D114 D(13,12,20,14) 155.3256 -DE/DX = 0.0 ! ! D115 D(13,12,20,21) -1.3391 -DE/DX = 0.0 ! ! D116 D(16,14,15,2) 169.4047 -DE/DX = 0.0 ! ! D117 D(16,14,15,3) -158.4416 -DE/DX = 0.0 ! ! D118 D(16,14,15,9) -136.8891 -DE/DX = 0.0 ! ! D119 D(17,14,15,2) 51.3551 -DE/DX = 0.0 ! ! D120 D(17,14,15,3) 83.5087 -DE/DX = 0.0 ! ! D121 D(17,14,15,9) 105.0612 -DE/DX = 0.0 ! ! D122 D(20,14,15,2) -74.5987 -DE/DX = 0.0 ! ! D123 D(20,14,15,3) -42.445 -DE/DX = 0.0 ! ! D124 D(20,14,15,9) -20.8925 -DE/DX = 0.0 ! ! D125 D(15,14,17,18) 116.2537 -DE/DX = 0.0 ! ! D126 D(15,14,17,19) -0.0289 -DE/DX = 0.0 ! ! D127 D(15,14,17,22) -124.0917 -DE/DX = 0.0 ! ! D128 D(16,14,17,18) -0.0103 -DE/DX = 0.0 ! ! D129 D(16,14,17,19) -116.2929 -DE/DX = 0.0 ! ! D130 D(16,14,17,22) 119.6443 -DE/DX = 0.0 ! ! D131 D(20,14,17,18) -119.6759 -DE/DX = 0.0 ! ! D132 D(20,14,17,19) 124.0415 -DE/DX = 0.0 ! ! D133 D(20,14,17,22) -0.0214 -DE/DX = 0.0 ! ! D134 D(15,14,20,6) 57.9712 -DE/DX = 0.0 ! ! D135 D(15,14,20,7) 52.8067 -DE/DX = 0.0 ! ! D136 D(15,14,20,12) 156.8572 -DE/DX = 0.0 ! ! D137 D(15,14,20,21) -45.4401 -DE/DX = 0.0 ! ! D138 D(16,14,20,6) 173.3152 -DE/DX = 0.0 ! ! D139 D(16,14,20,7) 168.1507 -DE/DX = 0.0 ! ! D140 D(16,14,20,12) -87.7988 -DE/DX = 0.0 ! ! D141 D(16,14,20,21) 69.9039 -DE/DX = 0.0 ! ! D142 D(17,14,20,6) -65.9835 -DE/DX = 0.0 ! ! D143 D(17,14,20,7) -71.1479 -DE/DX = 0.0 ! ! D144 D(17,14,20,12) 32.9026 -DE/DX = 0.0 ! ! D145 D(17,14,20,21) -169.3948 -DE/DX = 0.0 ! ! D146 D(14,17,19,1) -83.5081 -DE/DX = 0.0 ! ! D147 D(14,17,19,2) -51.3444 -DE/DX = 0.0 ! ! D148 D(14,17,19,8) -105.0774 -DE/DX = 0.0 ! ! D149 D(18,17,19,1) 158.4287 -DE/DX = 0.0 ! ! D150 D(18,17,19,2) -169.4076 -DE/DX = 0.0 ! ! D151 D(18,17,19,8) 136.8594 -DE/DX = 0.0 ! ! D152 D(22,17,19,1) 42.4312 -DE/DX = 0.0 ! ! D153 D(22,17,19,2) 74.5949 -DE/DX = 0.0 ! ! D154 D(22,17,19,8) 20.8619 -DE/DX = 0.0 ! ! D155 D(14,17,22,4) 65.9952 -DE/DX = 0.0 ! ! D156 D(14,17,22,5) 71.1434 -DE/DX = 0.0 ! ! D157 D(14,17,22,10) -32.8671 -DE/DX = 0.0 ! ! D158 D(14,17,22,23) 169.4174 -DE/DX = 0.0 ! ! D159 D(18,17,22,4) -173.3058 -DE/DX = 0.0 ! ! D160 D(18,17,22,5) -168.1576 -DE/DX = 0.0 ! ! D161 D(18,17,22,10) 87.8319 -DE/DX = 0.0 ! ! D162 D(18,17,22,23) -69.8835 -DE/DX = 0.0 ! ! D163 D(19,17,22,4) -57.9464 -DE/DX = 0.0 ! ! D164 D(19,17,22,5) -52.7982 -DE/DX = 0.0 ! ! D165 D(19,17,22,10) -156.8087 -DE/DX = 0.0 ! ! 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hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 12:13:45 2012.