Entering Link 1 = C:\G09W\l1.exe PID= 2872. 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_OPT_FREQ_3.chk --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 scrf=check geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,40=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=700000,70=2,71=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=700000,70=5,71=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 -1.46698 1.13962 -0.24326 O -2.15491 0. 0.21849 C -1.46698 -1.13962 -0.24326 C -0.27732 0.70425 -1.02617 H 0.14223 1.34894 -1.8026 C -0.27732 -0.70424 -1.02617 H 0.14223 -1.34894 -1.8026 O -1.94949 2.21957 0.05786 O -1.94948 -2.21957 0.05787 C 0.8461 -0.69863 1.43605 H 0.34901 -1.2544 2.24562 C 0.8461 0.69862 1.43606 H 0.349 1.25438 2.24563 C 2.40173 0.76149 -0.51581 H 2.35255 1.14437 -1.56977 H 3.37631 1.12956 -0.08819 C 2.40173 -0.76148 -0.51582 H 3.37631 -1.12957 -0.08822 H 2.35253 -1.14435 -1.56978 C 1.30347 1.35726 0.29694 H 1.15338 2.44428 0.19169 C 1.30347 -1.35726 0.29693 H 1.15339 -2.44428 0.19168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4892 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.409 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.4892 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.2206 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0929 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4085 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.7064 calculate D2E/DX2 analytically ! ! R10 R(4,14) 2.7278 calculate D2E/DX2 analytically ! ! R11 R(4,15) 2.7213 calculate D2E/DX2 analytically ! ! R12 R(4,20) 2.1624 calculate D2E/DX2 analytically ! ! R13 R(4,21) 2.5608 calculate D2E/DX2 analytically ! ! R14 R(5,14) 2.6658 calculate D2E/DX2 analytically ! ! R15 R(5,20) 2.3993 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0929 calculate D2E/DX2 analytically ! ! R17 R(6,10) 2.7064 calculate D2E/DX2 analytically ! ! R18 R(6,17) 2.7278 calculate D2E/DX2 analytically ! ! R19 R(6,19) 2.7213 calculate D2E/DX2 analytically ! ! R20 R(6,22) 2.1624 calculate D2E/DX2 analytically ! ! R21 R(6,23) 2.5608 calculate D2E/DX2 analytically ! ! R22 R(7,17) 2.6658 calculate D2E/DX2 analytically ! ! R23 R(7,22) 2.3993 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.1006 calculate D2E/DX2 analytically ! ! R25 R(10,12) 1.3972 calculate D2E/DX2 analytically ! ! R26 R(10,22) 1.3931 calculate D2E/DX2 analytically ! ! R27 R(12,13) 1.1006 calculate D2E/DX2 analytically ! ! R28 R(12,20) 1.3931 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.1224 calculate D2E/DX2 analytically ! ! R30 R(14,16) 1.1261 calculate D2E/DX2 analytically ! ! R31 R(14,17) 1.523 calculate D2E/DX2 analytically ! ! R32 R(14,20) 1.4905 calculate D2E/DX2 analytically ! ! R33 R(17,18) 1.1261 calculate D2E/DX2 analytically ! ! R34 R(17,19) 1.1224 calculate D2E/DX2 analytically ! ! R35 R(17,22) 1.4905 calculate D2E/DX2 analytically ! ! R36 R(20,21) 1.1024 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.1024 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.018 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 116.2183 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 134.7615 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.9643 calculate D2E/DX2 analytically ! ! A5 A(2,3,6) 109.0179 calculate D2E/DX2 analytically ! ! A6 A(2,3,9) 116.2183 calculate D2E/DX2 analytically ! ! A7 A(6,3,9) 134.7615 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.5096 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 106.9985 calculate D2E/DX2 analytically ! ! A10 A(1,4,12) 81.6002 calculate D2E/DX2 analytically ! ! A11 A(1,4,14) 132.8489 calculate D2E/DX2 analytically ! ! A12 A(1,4,15) 146.0723 calculate D2E/DX2 analytically ! ! A13 A(1,4,20) 100.0222 calculate D2E/DX2 analytically ! ! A14 A(1,4,21) 89.865 calculate D2E/DX2 analytically ! ! A15 A(5,4,6) 126.1484 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 119.2221 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 52.5339 calculate D2E/DX2 analytically ! ! A18 A(5,4,21) 73.8935 calculate D2E/DX2 analytically ! ! A19 A(6,4,12) 89.8809 calculate D2E/DX2 analytically ! ! A20 A(6,4,14) 91.2024 calculate D2E/DX2 analytically ! ! A21 A(6,4,15) 99.3076 calculate D2E/DX2 analytically ! ! A22 A(6,4,20) 107.577 calculate D2E/DX2 analytically ! ! A23 A(6,4,21) 132.8032 calculate D2E/DX2 analytically ! ! A24 A(12,4,14) 54.7011 calculate D2E/DX2 analytically ! ! A25 A(12,4,15) 77.3451 calculate D2E/DX2 analytically ! ! A26 A(12,4,21) 48.4585 calculate D2E/DX2 analytically ! ! A27 A(14,4,21) 49.3125 calculate D2E/DX2 analytically ! ! A28 A(15,4,20) 50.7212 calculate D2E/DX2 analytically ! ! A29 A(15,4,21) 56.3021 calculate D2E/DX2 analytically ! ! A30 A(3,6,4) 106.9985 calculate D2E/DX2 analytically ! ! A31 A(3,6,7) 120.5095 calculate D2E/DX2 analytically ! ! A32 A(3,6,10) 81.6002 calculate D2E/DX2 analytically ! ! A33 A(3,6,17) 132.8491 calculate D2E/DX2 analytically ! ! A34 A(3,6,19) 146.0728 calculate D2E/DX2 analytically ! ! A35 A(3,6,22) 100.0223 calculate D2E/DX2 analytically ! ! A36 A(3,6,23) 89.8652 calculate D2E/DX2 analytically ! ! A37 A(4,6,7) 126.1484 calculate D2E/DX2 analytically ! ! A38 A(4,6,10) 89.881 calculate D2E/DX2 analytically ! ! A39 A(4,6,17) 91.2022 calculate D2E/DX2 analytically ! ! A40 A(4,6,19) 99.3071 calculate D2E/DX2 analytically ! ! A41 A(4,6,22) 107.577 calculate D2E/DX2 analytically ! ! A42 A(4,6,23) 132.8032 calculate D2E/DX2 analytically ! ! A43 A(7,6,10) 119.2221 calculate D2E/DX2 analytically ! ! A44 A(7,6,19) 52.534 calculate D2E/DX2 analytically ! ! A45 A(7,6,23) 73.8933 calculate D2E/DX2 analytically ! ! A46 A(10,6,17) 54.7012 calculate D2E/DX2 analytically ! ! A47 A(10,6,19) 77.3453 calculate D2E/DX2 analytically ! ! A48 A(10,6,23) 48.4585 calculate D2E/DX2 analytically ! ! A49 A(17,6,23) 49.3125 calculate D2E/DX2 analytically ! ! A50 A(19,6,22) 50.7215 calculate D2E/DX2 analytically ! ! A51 A(19,6,23) 56.3023 calculate D2E/DX2 analytically ! ! A52 A(6,10,11) 118.7286 calculate D2E/DX2 analytically ! ! A53 A(6,10,12) 90.1191 calculate D2E/DX2 analytically ! ! A54 A(11,10,12) 120.3283 calculate D2E/DX2 analytically ! ! A55 A(11,10,22) 120.7315 calculate D2E/DX2 analytically ! ! A56 A(12,10,22) 118.2163 calculate D2E/DX2 analytically ! ! A57 A(4,12,10) 90.119 calculate D2E/DX2 analytically ! ! A58 A(4,12,13) 118.7286 calculate D2E/DX2 analytically ! ! A59 A(10,12,13) 120.3283 calculate D2E/DX2 analytically ! ! A60 A(10,12,20) 118.2163 calculate D2E/DX2 analytically ! ! A61 A(13,12,20) 120.7316 calculate D2E/DX2 analytically ! ! A62 A(4,14,16) 158.1037 calculate D2E/DX2 analytically ! ! A63 A(4,14,17) 88.7974 calculate D2E/DX2 analytically ! ! A64 A(5,14,15) 55.5576 calculate D2E/DX2 analytically ! ! A65 A(5,14,16) 147.6517 calculate D2E/DX2 analytically ! ! A66 A(5,14,17) 102.7305 calculate D2E/DX2 analytically ! ! A67 A(15,14,16) 106.4387 calculate D2E/DX2 analytically ! ! A68 A(15,14,17) 109.9447 calculate D2E/DX2 analytically ! ! A69 A(15,14,20) 110.0826 calculate D2E/DX2 analytically ! ! A70 A(16,14,17) 109.0782 calculate D2E/DX2 analytically ! ! A71 A(16,14,20) 107.456 calculate D2E/DX2 analytically ! ! A72 A(17,14,20) 113.5599 calculate D2E/DX2 analytically ! ! A73 A(6,17,14) 88.7979 calculate D2E/DX2 analytically ! ! A74 A(6,17,18) 158.1035 calculate D2E/DX2 analytically ! ! A75 A(7,17,14) 102.7312 calculate D2E/DX2 analytically ! ! A76 A(7,17,18) 147.6509 calculate D2E/DX2 analytically ! ! A77 A(7,17,19) 55.5571 calculate D2E/DX2 analytically ! ! A78 A(14,17,18) 109.0783 calculate D2E/DX2 analytically ! ! A79 A(14,17,19) 109.9447 calculate D2E/DX2 analytically ! ! A80 A(14,17,22) 113.5599 calculate D2E/DX2 analytically ! ! A81 A(18,17,19) 106.4387 calculate D2E/DX2 analytically ! ! A82 A(18,17,22) 107.4561 calculate D2E/DX2 analytically ! ! A83 A(19,17,22) 110.0825 calculate D2E/DX2 analytically ! ! A84 A(5,20,12) 123.7114 calculate D2E/DX2 analytically ! ! A85 A(5,20,21) 81.6038 calculate D2E/DX2 analytically ! ! A86 A(12,20,14) 119.9214 calculate D2E/DX2 analytically ! ! A87 A(12,20,21) 119.9727 calculate D2E/DX2 analytically ! ! A88 A(14,20,21) 116.2573 calculate D2E/DX2 analytically ! ! A89 A(7,22,10) 123.7114 calculate D2E/DX2 analytically ! ! A90 A(7,22,23) 81.6037 calculate D2E/DX2 analytically ! ! A91 A(10,22,17) 119.9216 calculate D2E/DX2 analytically ! ! A92 A(10,22,23) 119.9726 calculate D2E/DX2 analytically ! ! A93 A(17,22,23) 116.2572 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.5276 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,3) 179.0119 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 153.9739 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 0.3244 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,12) -86.9622 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,14) -107.9457 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,15) -138.9168 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,20) -111.6815 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,21) -134.8946 calculate D2E/DX2 analytically ! ! D10 D(8,1,4,5) -25.4441 calculate D2E/DX2 analytically ! ! D11 D(8,1,4,6) -179.0936 calculate D2E/DX2 analytically ! ! D12 D(8,1,4,12) 93.6197 calculate D2E/DX2 analytically ! ! D13 D(8,1,4,14) 72.6362 calculate D2E/DX2 analytically ! ! D14 D(8,1,4,15) 41.6651 calculate D2E/DX2 analytically ! ! D15 D(8,1,4,20) 68.9004 calculate D2E/DX2 analytically ! ! D16 D(8,1,4,21) 45.6874 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,6) 0.5275 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,9) -179.012 calculate D2E/DX2 analytically ! ! D19 D(2,3,6,4) -0.3243 calculate D2E/DX2 analytically ! ! D20 D(2,3,6,7) -153.9737 calculate D2E/DX2 analytically ! ! D21 D(2,3,6,10) 86.9625 calculate D2E/DX2 analytically ! ! D22 D(2,3,6,17) 107.9458 calculate D2E/DX2 analytically ! ! D23 D(2,3,6,19) 138.917 calculate D2E/DX2 analytically ! ! D24 D(2,3,6,22) 111.6817 calculate D2E/DX2 analytically ! ! D25 D(2,3,6,23) 134.8948 calculate D2E/DX2 analytically ! ! D26 D(9,3,6,4) 179.0939 calculate D2E/DX2 analytically ! ! D27 D(9,3,6,7) 25.4445 calculate D2E/DX2 analytically ! ! D28 D(9,3,6,10) -93.6193 calculate D2E/DX2 analytically ! ! D29 D(9,3,6,17) -72.636 calculate D2E/DX2 analytically ! ! D30 D(9,3,6,19) -41.6648 calculate D2E/DX2 analytically ! ! D31 D(9,3,6,22) -68.9001 calculate D2E/DX2 analytically ! ! D32 D(9,3,6,23) -45.687 calculate D2E/DX2 analytically ! ! D33 D(1,4,6,3) -0.0001 calculate D2E/DX2 analytically ! ! D34 D(1,4,6,7) 151.7333 calculate D2E/DX2 analytically ! ! D35 D(1,4,6,10) -81.1767 calculate D2E/DX2 analytically ! ! D36 D(1,4,6,17) -135.8658 calculate D2E/DX2 analytically ! ! D37 D(1,4,6,19) -158.3303 calculate D2E/DX2 analytically ! ! D38 D(1,4,6,22) -106.7225 calculate D2E/DX2 analytically ! ! D39 D(1,4,6,23) -106.2461 calculate D2E/DX2 analytically ! ! D40 D(5,4,6,3) -151.7336 calculate D2E/DX2 analytically ! ! D41 D(5,4,6,7) -0.0002 calculate D2E/DX2 analytically ! ! D42 D(5,4,6,10) 127.0897 calculate D2E/DX2 analytically ! ! D43 D(5,4,6,17) 72.4006 calculate D2E/DX2 analytically ! ! D44 D(5,4,6,19) 49.9361 calculate D2E/DX2 analytically ! ! D45 D(5,4,6,22) 101.544 calculate D2E/DX2 analytically ! ! D46 D(5,4,6,23) 102.0204 calculate D2E/DX2 analytically ! ! D47 D(12,4,6,3) 81.1766 calculate D2E/DX2 analytically ! ! D48 D(12,4,6,7) -127.0901 calculate D2E/DX2 analytically ! ! D49 D(12,4,6,10) -0.0001 calculate D2E/DX2 analytically ! ! D50 D(12,4,6,17) -54.6892 calculate D2E/DX2 analytically ! ! D51 D(12,4,6,19) -77.1537 calculate D2E/DX2 analytically ! ! D52 D(12,4,6,22) -25.5458 calculate D2E/DX2 analytically ! ! D53 D(12,4,6,23) -25.0695 calculate D2E/DX2 analytically ! ! D54 D(14,4,6,3) 135.8655 calculate D2E/DX2 analytically ! ! D55 D(14,4,6,7) -72.4011 calculate D2E/DX2 analytically ! ! D56 D(14,4,6,10) 54.6889 calculate D2E/DX2 analytically ! ! D57 D(14,4,6,17) -0.0002 calculate D2E/DX2 analytically ! ! D58 D(14,4,6,19) -22.4647 calculate D2E/DX2 analytically ! ! D59 D(14,4,6,22) 29.1432 calculate D2E/DX2 analytically ! ! D60 D(14,4,6,23) 29.6195 calculate D2E/DX2 analytically ! ! D61 D(15,4,6,3) 158.3299 calculate D2E/DX2 analytically ! ! D62 D(15,4,6,7) -49.9367 calculate D2E/DX2 analytically ! ! D63 D(15,4,6,10) 77.1532 calculate D2E/DX2 analytically ! ! D64 D(15,4,6,17) 22.4641 calculate D2E/DX2 analytically ! ! D65 D(15,4,6,19) -0.0004 calculate D2E/DX2 analytically ! ! D66 D(15,4,6,22) 51.6075 calculate D2E/DX2 analytically ! ! D67 D(15,4,6,23) 52.0838 calculate D2E/DX2 analytically ! ! D68 D(20,4,6,3) 106.7221 calculate D2E/DX2 analytically ! ! D69 D(20,4,6,7) -101.5445 calculate D2E/DX2 analytically ! ! D70 D(20,4,6,10) 25.5455 calculate D2E/DX2 analytically ! ! D71 D(20,4,6,17) -29.1436 calculate D2E/DX2 analytically ! ! D72 D(20,4,6,19) -51.6081 calculate D2E/DX2 analytically ! ! D73 D(20,4,6,22) -0.0003 calculate D2E/DX2 analytically ! ! D74 D(20,4,6,23) 0.4761 calculate D2E/DX2 analytically ! ! D75 D(21,4,6,3) 106.2455 calculate D2E/DX2 analytically ! ! D76 D(21,4,6,7) -102.0211 calculate D2E/DX2 analytically ! ! D77 D(21,4,6,10) 25.0689 calculate D2E/DX2 analytically ! ! D78 D(21,4,6,17) -29.6202 calculate D2E/DX2 analytically ! ! D79 D(21,4,6,19) -52.0847 calculate D2E/DX2 analytically ! ! D80 D(21,4,6,22) -0.4769 calculate D2E/DX2 analytically ! ! D81 D(21,4,6,23) -0.0005 calculate D2E/DX2 analytically ! ! D82 D(1,4,12,10) 107.2071 calculate D2E/DX2 analytically ! ! D83 D(1,4,12,13) -18.031 calculate D2E/DX2 analytically ! ! D84 D(5,4,12,10) -132.4335 calculate D2E/DX2 analytically ! ! D85 D(5,4,12,13) 102.3284 calculate D2E/DX2 analytically ! ! D86 D(6,4,12,10) 0.0002 calculate D2E/DX2 analytically ! ! D87 D(6,4,12,13) -125.2379 calculate D2E/DX2 analytically ! ! D88 D(14,4,12,10) -91.5575 calculate D2E/DX2 analytically ! ! D89 D(14,4,12,13) 143.2044 calculate D2E/DX2 analytically ! ! D90 D(15,4,12,10) -99.5684 calculate D2E/DX2 analytically ! ! D91 D(15,4,12,13) 135.1935 calculate D2E/DX2 analytically ! ! D92 D(21,4,12,10) -155.4591 calculate D2E/DX2 analytically ! ! D93 D(21,4,12,13) 79.3029 calculate D2E/DX2 analytically ! ! D94 D(1,4,14,16) -30.8021 calculate D2E/DX2 analytically ! ! D95 D(1,4,14,17) 114.7284 calculate D2E/DX2 analytically ! ! D96 D(6,4,14,16) -145.5302 calculate D2E/DX2 analytically ! ! D97 D(6,4,14,17) 0.0004 calculate D2E/DX2 analytically ! ! D98 D(12,4,14,16) -56.5277 calculate D2E/DX2 analytically ! ! D99 D(12,4,14,17) 89.0029 calculate D2E/DX2 analytically ! ! D100 D(21,4,14,16) 5.9005 calculate D2E/DX2 analytically ! ! D101 D(21,4,14,17) 151.4311 calculate D2E/DX2 analytically ! ! D102 D(4,5,14,20) -55.4765 calculate D2E/DX2 analytically ! ! D103 D(3,6,10,11) 18.0314 calculate D2E/DX2 analytically ! ! D104 D(3,6,10,12) -107.2068 calculate D2E/DX2 analytically ! ! D105 D(4,6,10,11) 125.2384 calculate D2E/DX2 analytically ! ! D106 D(4,6,10,12) 0.0002 calculate D2E/DX2 analytically ! ! D107 D(7,6,10,11) -102.3278 calculate D2E/DX2 analytically ! ! D108 D(7,6,10,12) 132.434 calculate D2E/DX2 analytically ! ! D109 D(17,6,10,11) -143.2042 calculate D2E/DX2 analytically ! ! D110 D(17,6,10,12) 91.5576 calculate D2E/DX2 analytically ! ! D111 D(19,6,10,11) -135.1935 calculate D2E/DX2 analytically ! ! D112 D(19,6,10,12) 99.5683 calculate D2E/DX2 analytically ! ! D113 D(23,6,10,11) -79.3028 calculate D2E/DX2 analytically ! ! D114 D(23,6,10,12) 155.4591 calculate D2E/DX2 analytically ! ! D115 D(3,6,17,14) -114.7276 calculate D2E/DX2 analytically ! ! D116 D(3,6,17,18) 30.8048 calculate D2E/DX2 analytically ! ! D117 D(4,6,17,14) 0.0004 calculate D2E/DX2 analytically ! ! D118 D(4,6,17,18) 145.5328 calculate D2E/DX2 analytically ! ! D119 D(10,6,17,14) -89.0024 calculate D2E/DX2 analytically ! ! D120 D(10,6,17,18) 56.5299 calculate D2E/DX2 analytically ! ! D121 D(23,6,17,14) -151.4306 calculate D2E/DX2 analytically ! ! D122 D(23,6,17,18) -5.8982 calculate D2E/DX2 analytically ! ! D123 D(6,7,17,22) 55.4768 calculate D2E/DX2 analytically ! ! D124 D(6,10,12,4) -0.0001 calculate D2E/DX2 analytically ! ! D125 D(6,10,12,13) 123.9236 calculate D2E/DX2 analytically ! ! D126 D(6,10,12,20) -46.4015 calculate D2E/DX2 analytically ! ! D127 D(11,10,12,4) -123.9238 calculate D2E/DX2 analytically ! ! D128 D(11,10,12,13) -0.0001 calculate D2E/DX2 analytically ! ! D129 D(11,10,12,20) -170.3252 calculate D2E/DX2 analytically ! ! D130 D(22,10,12,4) 46.4013 calculate D2E/DX2 analytically ! ! D131 D(22,10,12,13) 170.3249 calculate D2E/DX2 analytically ! ! D132 D(22,10,12,20) -0.0001 calculate D2E/DX2 analytically ! ! D133 D(11,10,22,7) 101.5521 calculate D2E/DX2 analytically ! ! D134 D(11,10,22,17) -156.0385 calculate D2E/DX2 analytically ! ! D135 D(11,10,22,23) 1.0571 calculate D2E/DX2 analytically ! ! D136 D(12,10,22,7) -68.7323 calculate D2E/DX2 analytically ! ! D137 D(12,10,22,17) 33.677 calculate D2E/DX2 analytically ! ! D138 D(12,10,22,23) -169.2274 calculate D2E/DX2 analytically ! ! D139 D(10,12,20,5) 68.7321 calculate D2E/DX2 analytically ! ! D140 D(10,12,20,14) -33.6771 calculate D2E/DX2 analytically ! ! D141 D(10,12,20,21) 169.2273 calculate D2E/DX2 analytically ! ! D142 D(13,12,20,5) -101.5524 calculate D2E/DX2 analytically ! ! D143 D(13,12,20,14) 156.0385 calculate D2E/DX2 analytically ! ! D144 D(13,12,20,21) -1.0571 calculate D2E/DX2 analytically ! ! D145 D(4,14,17,6) -0.0002 calculate D2E/DX2 analytically ! ! D146 D(4,14,17,7) 18.8757 calculate D2E/DX2 analytically ! ! D147 D(4,14,17,18) -167.0959 calculate D2E/DX2 analytically ! ! D148 D(4,14,17,19) 76.5418 calculate D2E/DX2 analytically ! ! D149 D(4,14,17,22) -47.2885 calculate D2E/DX2 analytically ! ! D150 D(5,14,17,6) -18.8762 calculate D2E/DX2 analytically ! ! D151 D(5,14,17,7) -0.0003 calculate D2E/DX2 analytically ! ! D152 D(5,14,17,18) 174.0281 calculate D2E/DX2 analytically ! ! D153 D(5,14,17,19) 57.6658 calculate D2E/DX2 analytically ! ! D154 D(5,14,17,22) -66.1645 calculate D2E/DX2 analytically ! ! D155 D(15,14,17,6) -76.5427 calculate D2E/DX2 analytically ! ! D156 D(15,14,17,7) -57.6668 calculate D2E/DX2 analytically ! ! D157 D(15,14,17,18) 116.3616 calculate D2E/DX2 analytically ! ! D158 D(15,14,17,19) -0.0007 calculate D2E/DX2 analytically ! ! D159 D(15,14,17,22) -123.831 calculate D2E/DX2 analytically ! ! D160 D(16,14,17,6) 167.095 calculate D2E/DX2 analytically ! ! D161 D(16,14,17,7) -174.0292 calculate D2E/DX2 analytically ! ! D162 D(16,14,17,18) -0.0007 calculate D2E/DX2 analytically ! ! D163 D(16,14,17,19) -116.363 calculate D2E/DX2 analytically ! ! D164 D(16,14,17,22) 119.8067 calculate D2E/DX2 analytically ! ! D165 D(20,14,17,6) 47.2877 calculate D2E/DX2 analytically ! ! D166 D(20,14,17,7) 66.1636 calculate D2E/DX2 analytically ! ! D167 D(20,14,17,18) -119.808 calculate D2E/DX2 analytically ! ! D168 D(20,14,17,19) 123.8297 calculate D2E/DX2 analytically ! ! D169 D(20,14,17,22) -0.0005 calculate D2E/DX2 analytically ! ! D170 D(15,14,20,12) 155.9677 calculate D2E/DX2 analytically ! ! D171 D(15,14,20,21) -46.1144 calculate D2E/DX2 analytically ! ! D172 D(16,14,20,12) -88.5126 calculate D2E/DX2 analytically ! ! D173 D(16,14,20,21) 69.4053 calculate D2E/DX2 analytically ! ! D174 D(17,14,20,12) 32.2123 calculate D2E/DX2 analytically ! ! D175 D(17,14,20,21) -169.8699 calculate D2E/DX2 analytically ! ! D176 D(14,17,22,10) -32.2115 calculate D2E/DX2 analytically ! ! D177 D(14,17,22,23) 169.8707 calculate D2E/DX2 analytically ! ! D178 D(18,17,22,10) 88.5135 calculate D2E/DX2 analytically ! ! D179 D(18,17,22,23) -69.4043 calculate D2E/DX2 analytically ! ! D180 D(19,17,22,10) -155.9668 calculate D2E/DX2 analytically ! ! D181 D(19,17,22,23) 46.1154 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 -1.466982 1.139616 -0.243261 2 8 0 -2.154905 0.000001 0.218486 3 6 0 -1.466982 -1.139615 -0.243260 4 6 0 -0.277316 0.704245 -1.026173 5 1 0 0.142233 1.348940 -1.802601 6 6 0 -0.277317 -0.704244 -1.026173 7 1 0 0.142228 -1.348940 -1.802603 8 8 0 -1.949486 2.219571 0.057861 9 8 0 -1.949484 -2.219570 0.057865 10 6 0 0.846101 -0.698625 1.436052 11 1 0 0.349006 -1.254397 2.245622 12 6 0 0.846099 0.698617 1.436056 13 1 0 0.349000 1.254382 2.245629 14 6 0 2.401734 0.761486 -0.515809 15 1 0 2.352551 1.144370 -1.569768 16 1 0 3.376312 1.129562 -0.088189 17 6 0 2.401731 -0.761480 -0.515820 18 1 0 3.376312 -1.129567 -0.088218 19 1 0 2.352534 -1.144348 -1.569784 20 6 0 1.303470 1.357259 0.296935 21 1 0 1.153384 2.444277 0.191694 22 6 0 1.303472 -1.357259 0.296926 23 1 0 1.153390 -2.444278 0.191681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408961 0.000000 3 C 2.279231 1.408961 0.000000 4 C 1.489229 2.360186 2.329824 0.000000 5 H 2.250540 3.343841 3.348735 1.092929 0.000000 6 C 2.329823 2.360185 1.489229 1.408489 2.234822 7 H 3.348733 3.343839 2.250539 2.234822 2.697880 8 O 1.220568 2.234835 3.406995 2.503497 2.931656 9 O 3.406995 2.234836 1.220568 3.538358 4.535513 10 C 3.398467 3.313093 2.892216 3.048387 3.895745 11 H 3.901750 3.457219 3.083102 3.864350 4.817492 12 C 2.892219 3.313090 3.398462 2.706412 3.377462 13 H 3.083105 3.457213 3.901741 3.376331 4.054610 14 C 3.896695 4.677821 4.319193 2.727830 2.665761 15 H 4.043325 4.982428 4.643818 2.721288 2.231942 16 H 4.845786 5.653700 5.350767 3.796012 3.666961 17 C 4.319189 4.677819 3.896693 3.096143 3.348882 18 H 5.350769 5.653703 4.845785 4.194237 4.420563 19 H 4.643798 4.982414 4.043314 3.260202 3.340078 20 C 2.831004 3.716001 3.768500 2.162389 2.399290 21 H 2.959332 4.113390 4.460917 2.560823 2.489860 22 C 3.768501 3.716003 2.831004 2.915353 3.616629 23 H 4.460921 4.113397 2.959336 3.666509 4.403192 6 7 8 9 10 6 C 0.000000 7 H 1.092929 0.000000 8 O 3.538357 4.535511 0.000000 9 O 2.503496 2.931654 4.439141 0.000000 10 C 2.706409 3.377460 4.269729 3.468136 0.000000 11 H 3.376328 4.054605 4.705084 3.316760 1.100631 12 C 3.048385 3.895746 3.468143 4.269720 1.397242 13 H 3.864347 4.817491 3.316769 4.705070 2.171810 14 C 3.096151 3.348896 4.624740 5.305553 2.891657 15 H 3.260226 3.340110 4.723638 5.698490 3.834185 16 H 4.194242 4.420575 5.438159 6.293022 3.473837 17 C 2.727826 2.665759 5.305550 4.624739 2.496746 18 H 3.796006 3.666952 6.293027 5.438157 2.985143 19 H 2.721272 2.231931 5.698470 4.723632 3.391616 20 C 2.915355 3.616636 3.373790 4.840720 2.394459 21 H 3.666509 4.403198 3.113873 5.603318 3.394213 22 C 2.162386 2.399287 4.840723 3.373789 1.393052 23 H 2.560822 2.489856 5.603324 3.113877 2.165685 11 12 13 14 15 11 H 0.000000 12 C 2.171811 0.000000 13 H 2.508779 1.100632 0.000000 14 C 3.987854 2.496744 3.475946 0.000000 15 H 4.932086 3.391618 4.310867 1.122430 0.000000 16 H 4.504943 2.985132 3.824514 1.126118 1.800939 17 C 3.475947 2.891659 3.987857 1.522966 2.178414 18 H 3.824523 3.473852 4.504961 2.169958 2.900667 19 H 4.310865 3.834181 4.932082 2.178414 2.288718 20 C 3.395457 1.393052 2.172327 1.490531 2.151853 21 H 4.306487 2.165685 2.506299 2.211498 2.496099 22 C 2.172326 2.394459 3.395457 2.521071 3.292911 23 H 2.506297 3.394214 4.306487 3.512240 4.173618 16 17 18 19 20 16 H 0.000000 17 C 2.169958 0.000000 18 H 2.259129 1.126117 0.000000 19 H 2.900674 1.122430 1.800938 0.000000 20 C 2.120575 2.521072 3.260264 3.292903 0.000000 21 H 2.597733 3.512239 4.218071 4.173607 1.102365 22 C 3.260254 1.490531 2.120577 2.151852 2.714518 23 H 4.218061 2.211498 2.597728 2.496102 3.805954 21 22 23 21 H 0.000000 22 C 3.805953 0.000000 23 H 4.888555 1.102366 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 -1.466982 1.139616 -0.243261 2 8 0 -2.154905 0.000000 0.218486 3 6 0 -1.466982 -1.139615 -0.243260 4 6 0 -0.277316 0.704245 -1.026173 5 1 0 0.142233 1.348940 -1.802601 6 6 0 -0.277317 -0.704244 -1.026173 7 1 0 0.142228 -1.348940 -1.802603 8 8 0 -1.949486 2.219571 0.057861 9 8 0 -1.949484 -2.219570 0.057865 10 6 0 0.846101 -0.698625 1.436052 11 1 0 0.349006 -1.254397 2.245622 12 6 0 0.846099 0.698617 1.436056 13 1 0 0.349000 1.254382 2.245629 14 6 0 2.401734 0.761486 -0.515809 15 1 0 2.352551 1.144370 -1.569768 16 1 0 3.376312 1.129562 -0.088189 17 6 0 2.401731 -0.761480 -0.515820 18 1 0 3.376312 -1.129567 -0.088218 19 1 0 2.352534 -1.144348 -1.569784 20 6 0 1.303470 1.357259 0.296935 21 1 0 1.153384 2.444277 0.191694 22 6 0 1.303472 -1.357259 0.296926 23 1 0 1.153390 -2.444278 0.191681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578007 0.8580958 0.6509523 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 468.6220929097 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) = -0.515048024807E-01 A.U. after 15 cycles Convg = 0.4757D-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=9.77D-02 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.66D-03 Max=3.80D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.14D-04 Max=7.02D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.17D-04 Max=1.93D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.83D-05 Max=4.24D-04 LinEq1: Iter= 5 NonCon= 41 RMS=6.45D-06 Max=8.74D-05 LinEq1: Iter= 6 NonCon= 11 RMS=1.45D-06 Max=2.18D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.10D-07 Max=4.12D-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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678884 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.258664 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206895 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826732 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206894 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 0.826732 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265265 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265265 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150354 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847285 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150355 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 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140039 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.909897 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900622 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.140038 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900622 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 0.909897 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.083420 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861276 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.083420 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861276 Mulliken atomic charges: 1 1 C 0.321116 2 O -0.258664 3 C 0.321116 4 C -0.206895 5 H 0.173268 6 C -0.206894 7 H 0.173268 8 O -0.265265 9 O -0.265265 10 C -0.150354 11 H 0.152715 12 C -0.150355 13 H 0.152715 14 C -0.140039 15 H 0.090103 16 H 0.099378 17 C -0.140038 18 H 0.099378 19 H 0.090103 20 C -0.083420 21 H 0.138724 22 C -0.083420 23 H 0.138724 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321116 2 O -0.258664 3 C 0.321116 4 C -0.033627 6 C -0.033626 8 O -0.265265 9 O -0.265265 10 C 0.002361 12 C 0.002360 14 C 0.049443 17 C 0.049443 20 C 0.055304 22 C 0.055304 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.321116 2 O -0.258664 3 C 0.321116 4 C -0.206895 5 H 0.173268 6 C -0.206894 7 H 0.173268 8 O -0.265265 9 O -0.265265 10 C -0.150354 11 H 0.152715 12 C -0.150355 13 H 0.152715 14 C -0.140039 15 H 0.090103 16 H 0.099378 17 C -0.140038 18 H 0.099378 19 H 0.090103 20 C -0.083420 21 H 0.138724 22 C -0.083420 23 H 0.138724 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.321116 2 O -0.258664 3 C 0.321116 4 C -0.033627 5 H 0.000000 6 C -0.033626 7 H 0.000000 8 O -0.265265 9 O -0.265265 10 C 0.002361 11 H 0.000000 12 C 0.002360 13 H 0.000000 14 C 0.049443 15 H 0.000000 16 H 0.000000 17 C 0.049443 18 H 0.000000 19 H 0.000000 20 C 0.055304 21 H 0.000000 22 C 0.055304 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686220929097D+02 E-N=-8.394475924182D+02 KE=-4.711705938839D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.325 0.000 116.029 0.815 0.000 72.225 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 -0.000000071 0.000000825 0.000000096 2 8 -0.000000196 0.000000344 0.000000046 3 6 -0.000000029 -0.000000778 0.000000288 4 6 -0.000000290 -0.000000127 0.000000285 5 1 0.000000066 0.000000168 -0.000000116 6 6 0.000000155 -0.000000242 -0.000000352 7 1 0.000000021 0.000000039 -0.000000035 8 8 0.000000196 -0.000000572 -0.000000104 9 8 0.000000076 0.000000360 -0.000000157 10 6 0.000000186 0.000000039 -0.000000154 11 1 0.000000019 0.000000042 -0.000000097 12 6 -0.000000290 0.000000006 0.000000385 13 1 0.000000203 -0.000000112 -0.000000340 14 6 0.000000626 0.000000013 -0.000000008 15 1 -0.000000027 -0.000000059 0.000000023 16 1 -0.000000298 -0.000000129 -0.000000200 17 6 0.000000279 0.000000363 -0.000000091 18 1 -0.000000071 0.000000104 0.000000065 19 1 0.000000039 -0.000000033 -0.000000175 20 6 -0.000000285 -0.000000163 0.000000186 21 1 0.000000049 0.000000152 -0.000000046 22 6 -0.000000416 -0.000000551 0.000000528 23 1 0.000000056 0.000000312 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000825 RMS 0.000000265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000609 RMS 0.000000072 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 --- -0.03006 0.00036 0.00142 0.00269 0.00340 Eigenvalues --- 0.00407 0.00526 0.00557 0.00748 0.00787 Eigenvalues --- 0.00796 0.01015 0.01059 0.01180 0.01237 Eigenvalues --- 0.01251 0.01555 0.01651 0.01718 0.01723 Eigenvalues --- 0.01813 0.02176 0.02210 0.02334 0.02396 Eigenvalues --- 0.03077 0.03186 0.04194 0.04267 0.04567 Eigenvalues --- 0.04727 0.05360 0.06432 0.06440 0.08594 Eigenvalues --- 0.08911 0.08976 0.12737 0.13186 0.18658 Eigenvalues --- 0.18896 0.22112 0.22199 0.25037 0.25942 Eigenvalues --- 0.26461 0.27714 0.27830 0.30493 0.32463 Eigenvalues --- 0.33002 0.33462 0.34058 0.34541 0.35439 Eigenvalues --- 0.36552 0.38325 0.39622 0.41083 0.52762 Eigenvalues --- 0.64361 1.17461 1.18075 Eigenvectors required to have negative eigenvalues: R20 R12 R21 R13 R23 1 -0.33730 -0.33730 -0.21574 -0.21574 -0.15663 R15 R18 R10 D137 D140 1 -0.15663 -0.13207 -0.13207 0.13070 -0.13070 RFO step: Lambda0=4.694161726D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R2 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R3 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R4 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R5 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R6 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R7 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R8 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R9 5.11438 0.00000 0.00000 0.00000 0.00000 5.11437 R10 5.15485 0.00000 0.00000 0.00000 0.00000 5.15485 R11 5.14249 0.00000 0.00000 -0.00001 -0.00001 5.14248 R12 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R13 4.83925 0.00000 0.00000 0.00000 0.00000 4.83925 R14 5.03756 0.00000 0.00000 0.00000 0.00000 5.03756 R15 4.53400 0.00000 0.00000 0.00000 0.00000 4.53400 R16 2.06534 0.00000 0.00000 0.00000 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0.00000 2.71327 D115 -2.00237 0.00000 0.00000 -0.00001 -0.00001 -2.00238 D116 0.53764 0.00000 0.00000 -0.00002 -0.00002 0.53762 D117 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D118 2.54003 0.00000 0.00000 -0.00002 -0.00002 2.54000 D119 -1.55339 0.00000 0.00000 0.00000 0.00000 -1.55339 D120 0.98663 0.00000 0.00000 -0.00002 -0.00002 0.98661 D121 -2.64296 0.00000 0.00000 0.00000 0.00000 -2.64297 D122 -0.10294 0.00000 0.00000 -0.00002 -0.00002 -0.10296 D123 0.96825 0.00000 0.00000 0.00000 0.00000 0.96825 D124 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D125 2.16287 0.00000 0.00000 0.00000 0.00000 2.16288 D126 -0.80986 0.00000 0.00000 0.00000 0.00000 -0.80986 D127 -2.16288 0.00000 0.00000 0.00000 0.00000 -2.16288 D128 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D129 -2.97274 0.00000 0.00000 0.00000 0.00000 -2.97273 D130 0.80985 0.00000 0.00000 0.00000 0.00000 0.80986 D131 2.97273 0.00000 0.00000 0.00000 0.00000 2.97273 D132 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D133 1.77242 0.00000 0.00000 0.00000 0.00000 1.77242 D134 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D135 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D136 -1.19961 0.00000 0.00000 0.00000 0.00000 -1.19960 D137 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D138 -2.95358 0.00000 0.00000 0.00000 0.00000 -2.95357 D139 1.19960 0.00000 0.00000 0.00000 0.00000 1.19960 D140 -0.58778 0.00000 0.00000 0.00000 0.00000 -0.58778 D141 2.95357 0.00000 0.00000 0.00000 0.00000 2.95357 D142 -1.77242 0.00000 0.00000 0.00000 0.00000 -1.77242 D143 2.72338 0.00000 0.00000 0.00000 0.00000 2.72339 D144 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D145 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D146 0.32944 0.00000 0.00000 0.00000 0.00000 0.32945 D147 -2.91637 0.00000 0.00000 0.00001 0.00001 -2.91637 D148 1.33591 0.00000 0.00000 0.00001 0.00001 1.33591 D149 -0.82534 0.00000 0.00000 0.00001 0.00001 -0.82533 D150 -0.32945 0.00000 0.00000 0.00000 0.00000 -0.32945 D151 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D152 3.03736 0.00000 0.00000 0.00001 0.00001 3.03737 D153 1.00646 0.00000 0.00000 0.00001 0.00001 1.00647 D154 -1.15479 0.00000 0.00000 0.00001 0.00001 -1.15478 D155 -1.33592 0.00000 0.00000 0.00001 0.00001 -1.33591 D156 -1.00648 0.00000 0.00000 0.00001 0.00001 -1.00647 D157 2.03089 0.00000 0.00000 0.00001 0.00001 2.03091 D158 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D159 -2.16126 0.00000 0.00000 0.00001 0.00001 -2.16125 D160 2.91636 0.00000 0.00000 0.00001 0.00001 2.91636 D161 -3.03738 0.00000 0.00000 0.00001 0.00001 -3.03737 D162 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D163 -2.03092 0.00000 0.00000 0.00001 0.00001 -2.03091 D164 2.09102 0.00000 0.00000 0.00001 0.00001 2.09103 D165 0.82533 0.00000 0.00000 0.00001 0.00001 0.82533 D166 1.15477 0.00000 0.00000 0.00001 0.00001 1.15478 D167 -2.09104 0.00000 0.00000 0.00001 0.00001 -2.09103 D168 2.16124 0.00000 0.00000 0.00001 0.00001 2.16125 D169 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D170 2.72215 0.00000 0.00000 -0.00001 -0.00001 2.72214 D171 -0.80485 0.00000 0.00000 -0.00001 -0.00001 -0.80486 D172 -1.54484 0.00000 0.00000 -0.00001 -0.00001 -1.54484 D173 1.21135 0.00000 0.00000 -0.00001 -0.00001 1.21134 D174 0.56221 0.00000 0.00000 -0.00001 -0.00001 0.56220 D175 -2.96479 0.00000 0.00000 -0.00001 -0.00001 -2.96480 D176 -0.56220 0.00000 0.00000 -0.00001 -0.00001 -0.56220 D177 2.96480 0.00000 0.00000 -0.00001 -0.00001 2.96480 D178 1.54485 0.00000 0.00000 -0.00001 -0.00001 1.54484 D179 -1.21133 0.00000 0.00000 -0.00001 -0.00001 -1.21134 D180 -2.72213 0.00000 0.00000 -0.00001 -0.00001 -2.72214 D181 0.80487 0.00000 0.00000 -0.00001 -0.00001 0.80486 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-5.113571D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4892 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,3) 1.409 -DE/DX = 0.0 ! ! R5 R(3,6) 1.4892 -DE/DX = 0.0 ! ! R6 R(3,9) 1.2206 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4085 -DE/DX = 0.0 ! ! R9 R(4,12) 2.7064 -DE/DX = 0.0 ! ! R10 R(4,14) 2.7278 -DE/DX = 0.0 ! ! R11 R(4,15) 2.7213 -DE/DX = 0.0 ! ! R12 R(4,20) 2.1624 -DE/DX = 0.0 ! ! R13 R(4,21) 2.5608 -DE/DX = 0.0 ! ! R14 R(5,14) 2.6658 -DE/DX = 0.0 ! ! R15 R(5,20) 2.3993 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R17 R(6,10) 2.7064 -DE/DX = 0.0 ! ! R18 R(6,17) 2.7278 -DE/DX = 0.0 ! ! R19 R(6,19) 2.7213 -DE/DX = 0.0 ! ! R20 R(6,22) 2.1624 -DE/DX = 0.0 ! ! R21 R(6,23) 2.5608 -DE/DX = 0.0 ! ! R22 R(7,17) 2.6658 -DE/DX = 0.0 ! ! R23 R(7,22) 2.3993 -DE/DX = 0.0 ! ! R24 R(10,11) 1.1006 -DE/DX = 0.0 ! ! R25 R(10,12) 1.3972 -DE/DX = 0.0 ! ! R26 R(10,22) 1.3931 -DE/DX = 0.0 ! ! R27 R(12,13) 1.1006 -DE/DX = 0.0 ! ! R28 R(12,20) 1.3931 -DE/DX = 0.0 ! ! R29 R(14,15) 1.1224 -DE/DX = 0.0 ! ! R30 R(14,16) 1.1261 -DE/DX = 0.0 ! ! R31 R(14,17) 1.523 -DE/DX = 0.0 ! ! R32 R(14,20) 1.4905 -DE/DX = 0.0 ! ! R33 R(17,18) 1.1261 -DE/DX = 0.0 ! ! R34 R(17,19) 1.1224 -DE/DX = 0.0 ! ! R35 R(17,22) 1.4905 -DE/DX = 0.0 ! ! R36 R(20,21) 1.1024 -DE/DX = 0.0 ! ! R37 R(22,23) 1.1024 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.0179 -DE/DX = 0.0 ! ! A2 A(2,1,8) 116.2183 -DE/DX = 0.0 ! ! A3 A(4,1,8) 134.7615 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9643 -DE/DX = 0.0 ! ! A5 A(2,3,6) 109.0179 -DE/DX = 0.0 ! ! A6 A(2,3,9) 116.2183 -DE/DX = 0.0 ! ! A7 A(6,3,9) 134.7615 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.5096 -DE/DX = 0.0 ! ! A9 A(1,4,6) 106.9985 -DE/DX = 0.0 ! ! A10 A(1,4,12) 81.6002 -DE/DX = 0.0 ! ! A11 A(1,4,14) 132.8489 -DE/DX = 0.0 ! ! A12 A(1,4,15) 146.0723 -DE/DX = 0.0 ! ! A13 A(1,4,20) 100.0222 -DE/DX = 0.0 ! ! A14 A(1,4,21) 89.865 -DE/DX = 0.0 ! ! A15 A(5,4,6) 126.1484 -DE/DX = 0.0 ! ! A16 A(5,4,12) 119.2221 -DE/DX = 0.0 ! ! A17 A(5,4,15) 52.5339 -DE/DX = 0.0 ! ! A18 A(5,4,21) 73.8935 -DE/DX = 0.0 ! ! A19 A(6,4,12) 89.8809 -DE/DX = 0.0 ! ! A20 A(6,4,14) 91.2024 -DE/DX = 0.0 ! ! A21 A(6,4,15) 99.3076 -DE/DX = 0.0 ! ! A22 A(6,4,20) 107.577 -DE/DX = 0.0 ! ! A23 A(6,4,21) 132.8032 -DE/DX = 0.0 ! ! A24 A(12,4,14) 54.7011 -DE/DX = 0.0 ! ! A25 A(12,4,15) 77.3451 -DE/DX = 0.0 ! ! A26 A(12,4,21) 48.4585 -DE/DX = 0.0 ! ! A27 A(14,4,21) 49.3125 -DE/DX = 0.0 ! ! A28 A(15,4,20) 50.7212 -DE/DX = 0.0 ! ! A29 A(15,4,21) 56.3021 -DE/DX = 0.0 ! ! A30 A(3,6,4) 106.9985 -DE/DX = 0.0 ! ! A31 A(3,6,7) 120.5095 -DE/DX = 0.0 ! ! A32 A(3,6,10) 81.6002 -DE/DX = 0.0 ! ! A33 A(3,6,17) 132.8491 -DE/DX = 0.0 ! ! A34 A(3,6,19) 146.0728 -DE/DX = 0.0 ! ! A35 A(3,6,22) 100.0223 -DE/DX = 0.0 ! ! A36 A(3,6,23) 89.8652 -DE/DX = 0.0 ! ! A37 A(4,6,7) 126.1484 -DE/DX = 0.0 ! ! A38 A(4,6,10) 89.881 -DE/DX = 0.0 ! ! A39 A(4,6,17) 91.2022 -DE/DX = 0.0 ! ! A40 A(4,6,19) 99.3071 -DE/DX = 0.0 ! ! A41 A(4,6,22) 107.577 -DE/DX = 0.0 ! ! A42 A(4,6,23) 132.8032 -DE/DX = 0.0 ! ! A43 A(7,6,10) 119.2221 -DE/DX = 0.0 ! ! A44 A(7,6,19) 52.534 -DE/DX = 0.0 ! ! A45 A(7,6,23) 73.8933 -DE/DX = 0.0 ! ! A46 A(10,6,17) 54.7012 -DE/DX = 0.0 ! ! A47 A(10,6,19) 77.3453 -DE/DX = 0.0 ! ! A48 A(10,6,23) 48.4585 -DE/DX = 0.0 ! ! A49 A(17,6,23) 49.3125 -DE/DX = 0.0 ! ! A50 A(19,6,22) 50.7215 -DE/DX = 0.0 ! ! A51 A(19,6,23) 56.3023 -DE/DX = 0.0 ! ! A52 A(6,10,11) 118.7286 -DE/DX = 0.0 ! ! A53 A(6,10,12) 90.1191 -DE/DX = 0.0 ! ! A54 A(11,10,12) 120.3283 -DE/DX = 0.0 ! ! A55 A(11,10,22) 120.7315 -DE/DX = 0.0 ! ! A56 A(12,10,22) 118.2163 -DE/DX = 0.0 ! ! A57 A(4,12,10) 90.119 -DE/DX = 0.0 ! ! A58 A(4,12,13) 118.7286 -DE/DX = 0.0 ! ! A59 A(10,12,13) 120.3283 -DE/DX = 0.0 ! ! A60 A(10,12,20) 118.2163 -DE/DX = 0.0 ! ! A61 A(13,12,20) 120.7316 -DE/DX = 0.0 ! ! A62 A(4,14,16) 158.1037 -DE/DX = 0.0 ! ! A63 A(4,14,17) 88.7974 -DE/DX = 0.0 ! ! A64 A(5,14,15) 55.5576 -DE/DX = 0.0 ! ! A65 A(5,14,16) 147.6517 -DE/DX = 0.0 ! ! A66 A(5,14,17) 102.7305 -DE/DX = 0.0 ! ! A67 A(15,14,16) 106.4387 -DE/DX = 0.0 ! ! A68 A(15,14,17) 109.9447 -DE/DX = 0.0 ! ! A69 A(15,14,20) 110.0826 -DE/DX = 0.0 ! ! A70 A(16,14,17) 109.0782 -DE/DX = 0.0 ! ! A71 A(16,14,20) 107.456 -DE/DX = 0.0 ! ! A72 A(17,14,20) 113.5599 -DE/DX = 0.0 ! ! A73 A(6,17,14) 88.7979 -DE/DX = 0.0 ! ! A74 A(6,17,18) 158.1035 -DE/DX = 0.0 ! ! A75 A(7,17,14) 102.7312 -DE/DX = 0.0 ! ! A76 A(7,17,18) 147.6509 -DE/DX = 0.0 ! ! A77 A(7,17,19) 55.5571 -DE/DX = 0.0 ! ! A78 A(14,17,18) 109.0783 -DE/DX = 0.0 ! ! A79 A(14,17,19) 109.9447 -DE/DX = 0.0 ! ! A80 A(14,17,22) 113.5599 -DE/DX = 0.0 ! ! A81 A(18,17,19) 106.4387 -DE/DX = 0.0 ! ! A82 A(18,17,22) 107.4561 -DE/DX = 0.0 ! ! A83 A(19,17,22) 110.0825 -DE/DX = 0.0 ! ! A84 A(5,20,12) 123.7114 -DE/DX = 0.0 ! ! A85 A(5,20,21) 81.6038 -DE/DX = 0.0 ! ! A86 A(12,20,14) 119.9214 -DE/DX = 0.0 ! ! A87 A(12,20,21) 119.9727 -DE/DX = 0.0 ! ! A88 A(14,20,21) 116.2573 -DE/DX = 0.0 ! ! A89 A(7,22,10) 123.7114 -DE/DX = 0.0 ! ! A90 A(7,22,23) 81.6037 -DE/DX = 0.0 ! ! A91 A(10,22,17) 119.9216 -DE/DX = 0.0 ! ! A92 A(10,22,23) 119.9726 -DE/DX = 0.0 ! ! A93 A(17,22,23) 116.2572 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.5276 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) 179.0119 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 153.9739 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 0.3244 -DE/DX = 0.0 ! ! D5 D(2,1,4,12) -86.9622 -DE/DX = 0.0 ! ! D6 D(2,1,4,14) -107.9457 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) -138.9168 -DE/DX = 0.0 ! ! D8 D(2,1,4,20) -111.6815 -DE/DX = 0.0 ! ! D9 D(2,1,4,21) -134.8946 -DE/DX = 0.0 ! ! D10 D(8,1,4,5) -25.4441 -DE/DX = 0.0 ! ! D11 D(8,1,4,6) -179.0936 -DE/DX = 0.0 ! ! D12 D(8,1,4,12) 93.6197 -DE/DX = 0.0 ! ! D13 D(8,1,4,14) 72.6362 -DE/DX = 0.0 ! ! D14 D(8,1,4,15) 41.6651 -DE/DX = 0.0 ! ! D15 D(8,1,4,20) 68.9004 -DE/DX = 0.0 ! ! D16 D(8,1,4,21) 45.6874 -DE/DX = 0.0 ! ! D17 D(1,2,3,6) 0.5275 -DE/DX = 0.0 ! ! D18 D(1,2,3,9) -179.012 -DE/DX = 0.0 ! ! D19 D(2,3,6,4) -0.3243 -DE/DX = 0.0 ! ! D20 D(2,3,6,7) -153.9737 -DE/DX = 0.0 ! ! D21 D(2,3,6,10) 86.9625 -DE/DX = 0.0 ! ! D22 D(2,3,6,17) 107.9458 -DE/DX = 0.0 ! ! D23 D(2,3,6,19) 138.917 -DE/DX = 0.0 ! ! D24 D(2,3,6,22) 111.6817 -DE/DX = 0.0 ! ! D25 D(2,3,6,23) 134.8948 -DE/DX = 0.0 ! ! D26 D(9,3,6,4) 179.0939 -DE/DX = 0.0 ! ! D27 D(9,3,6,7) 25.4445 -DE/DX = 0.0 ! ! D28 D(9,3,6,10) -93.6193 -DE/DX = 0.0 ! ! D29 D(9,3,6,17) -72.636 -DE/DX = 0.0 ! ! D30 D(9,3,6,19) -41.6648 -DE/DX = 0.0 ! ! D31 D(9,3,6,22) -68.9001 -DE/DX = 0.0 ! ! D32 D(9,3,6,23) -45.687 -DE/DX = 0.0 ! ! D33 D(1,4,6,3) -0.0001 -DE/DX = 0.0 ! ! D34 D(1,4,6,7) 151.7333 -DE/DX = 0.0 ! ! D35 D(1,4,6,10) -81.1767 -DE/DX = 0.0 ! ! D36 D(1,4,6,17) -135.8658 -DE/DX = 0.0 ! ! D37 D(1,4,6,19) -158.3303 -DE/DX = 0.0 ! ! D38 D(1,4,6,22) -106.7225 -DE/DX = 0.0 ! ! D39 D(1,4,6,23) -106.2461 -DE/DX = 0.0 ! ! D40 D(5,4,6,3) -151.7336 -DE/DX = 0.0 ! ! D41 D(5,4,6,7) -0.0002 -DE/DX = 0.0 ! ! D42 D(5,4,6,10) 127.0897 -DE/DX = 0.0 ! ! D43 D(5,4,6,17) 72.4006 -DE/DX = 0.0 ! ! D44 D(5,4,6,19) 49.9361 -DE/DX = 0.0 ! ! D45 D(5,4,6,22) 101.544 -DE/DX = 0.0 ! ! D46 D(5,4,6,23) 102.0204 -DE/DX = 0.0 ! ! D47 D(12,4,6,3) 81.1766 -DE/DX = 0.0 ! ! D48 D(12,4,6,7) -127.0901 -DE/DX = 0.0 ! ! D49 D(12,4,6,10) -0.0001 -DE/DX = 0.0 ! ! D50 D(12,4,6,17) -54.6892 -DE/DX = 0.0 ! ! D51 D(12,4,6,19) -77.1537 -DE/DX = 0.0 ! ! D52 D(12,4,6,22) -25.5458 -DE/DX = 0.0 ! ! D53 D(12,4,6,23) -25.0695 -DE/DX = 0.0 ! ! D54 D(14,4,6,3) 135.8655 -DE/DX = 0.0 ! ! D55 D(14,4,6,7) -72.4011 -DE/DX = 0.0 ! ! D56 D(14,4,6,10) 54.6889 -DE/DX = 0.0 ! ! D57 D(14,4,6,17) -0.0002 -DE/DX = 0.0 ! ! D58 D(14,4,6,19) -22.4647 -DE/DX = 0.0 ! ! D59 D(14,4,6,22) 29.1432 -DE/DX = 0.0 ! ! D60 D(14,4,6,23) 29.6195 -DE/DX = 0.0 ! ! D61 D(15,4,6,3) 158.3299 -DE/DX = 0.0 ! ! D62 D(15,4,6,7) -49.9367 -DE/DX = 0.0 ! ! D63 D(15,4,6,10) 77.1532 -DE/DX = 0.0 ! ! D64 D(15,4,6,17) 22.4641 -DE/DX = 0.0 ! ! D65 D(15,4,6,19) -0.0004 -DE/DX = 0.0 ! ! D66 D(15,4,6,22) 51.6075 -DE/DX = 0.0 ! ! D67 D(15,4,6,23) 52.0838 -DE/DX = 0.0 ! ! D68 D(20,4,6,3) 106.7221 -DE/DX = 0.0 ! ! D69 D(20,4,6,7) -101.5445 -DE/DX = 0.0 ! ! D70 D(20,4,6,10) 25.5455 -DE/DX = 0.0 ! ! D71 D(20,4,6,17) -29.1436 -DE/DX = 0.0 ! ! D72 D(20,4,6,19) -51.6081 -DE/DX = 0.0 ! ! D73 D(20,4,6,22) -0.0003 -DE/DX = 0.0 ! ! D74 D(20,4,6,23) 0.4761 -DE/DX = 0.0 ! ! D75 D(21,4,6,3) 106.2455 -DE/DX = 0.0 ! ! D76 D(21,4,6,7) -102.0211 -DE/DX = 0.0 ! ! D77 D(21,4,6,10) 25.0689 -DE/DX = 0.0 ! ! D78 D(21,4,6,17) -29.6202 -DE/DX = 0.0 ! ! D79 D(21,4,6,19) -52.0847 -DE/DX = 0.0 ! ! D80 D(21,4,6,22) -0.4769 -DE/DX = 0.0 ! ! D81 D(21,4,6,23) -0.0005 -DE/DX = 0.0 ! ! D82 D(1,4,12,10) 107.2071 -DE/DX = 0.0 ! ! D83 D(1,4,12,13) -18.031 -DE/DX = 0.0 ! ! D84 D(5,4,12,10) -132.4335 -DE/DX = 0.0 ! ! D85 D(5,4,12,13) 102.3284 -DE/DX = 0.0 ! ! D86 D(6,4,12,10) 0.0002 -DE/DX = 0.0 ! ! D87 D(6,4,12,13) -125.2379 -DE/DX = 0.0 ! ! D88 D(14,4,12,10) -91.5575 -DE/DX = 0.0 ! ! D89 D(14,4,12,13) 143.2044 -DE/DX = 0.0 ! ! D90 D(15,4,12,10) -99.5684 -DE/DX = 0.0 ! ! D91 D(15,4,12,13) 135.1935 -DE/DX = 0.0 ! ! D92 D(21,4,12,10) -155.4591 -DE/DX = 0.0 ! ! D93 D(21,4,12,13) 79.3029 -DE/DX = 0.0 ! ! D94 D(1,4,14,16) -30.8021 -DE/DX = 0.0 ! ! D95 D(1,4,14,17) 114.7284 -DE/DX = 0.0 ! ! D96 D(6,4,14,16) -145.5302 -DE/DX = 0.0 ! ! D97 D(6,4,14,17) 0.0004 -DE/DX = 0.0 ! ! D98 D(12,4,14,16) -56.5277 -DE/DX = 0.0 ! ! D99 D(12,4,14,17) 89.0029 -DE/DX = 0.0 ! ! D100 D(21,4,14,16) 5.9005 -DE/DX = 0.0 ! ! D101 D(21,4,14,17) 151.4311 -DE/DX = 0.0 ! ! D102 D(4,5,14,20) -55.4765 -DE/DX = 0.0 ! ! D103 D(3,6,10,11) 18.0314 -DE/DX = 0.0 ! ! D104 D(3,6,10,12) -107.2068 -DE/DX = 0.0 ! ! D105 D(4,6,10,11) 125.2384 -DE/DX = 0.0 ! ! D106 D(4,6,10,12) 0.0002 -DE/DX = 0.0 ! ! D107 D(7,6,10,11) -102.3278 -DE/DX = 0.0 ! ! D108 D(7,6,10,12) 132.434 -DE/DX = 0.0 ! ! D109 D(17,6,10,11) -143.2042 -DE/DX = 0.0 ! ! D110 D(17,6,10,12) 91.5576 -DE/DX = 0.0 ! ! D111 D(19,6,10,11) -135.1935 -DE/DX = 0.0 ! ! D112 D(19,6,10,12) 99.5683 -DE/DX = 0.0 ! ! D113 D(23,6,10,11) -79.3028 -DE/DX = 0.0 ! ! D114 D(23,6,10,12) 155.4591 -DE/DX = 0.0 ! ! D115 D(3,6,17,14) -114.7276 -DE/DX = 0.0 ! ! D116 D(3,6,17,18) 30.8048 -DE/DX = 0.0 ! ! D117 D(4,6,17,14) 0.0004 -DE/DX = 0.0 ! ! D118 D(4,6,17,18) 145.5328 -DE/DX = 0.0 ! ! D119 D(10,6,17,14) -89.0024 -DE/DX = 0.0 ! ! D120 D(10,6,17,18) 56.5299 -DE/DX = 0.0 ! ! D121 D(23,6,17,14) -151.4306 -DE/DX = 0.0 ! ! D122 D(23,6,17,18) -5.8982 -DE/DX = 0.0 ! ! D123 D(6,7,17,22) 55.4768 -DE/DX = 0.0 ! ! D124 D(6,10,12,4) -0.0001 -DE/DX = 0.0 ! ! D125 D(6,10,12,13) 123.9236 -DE/DX = 0.0 ! ! D126 D(6,10,12,20) -46.4015 -DE/DX = 0.0 ! ! D127 D(11,10,12,4) -123.9238 -DE/DX = 0.0 ! ! D128 D(11,10,12,13) -0.0001 -DE/DX = 0.0 ! ! D129 D(11,10,12,20) -170.3252 -DE/DX = 0.0 ! ! D130 D(22,10,12,4) 46.4013 -DE/DX = 0.0 ! ! D131 D(22,10,12,13) 170.3249 -DE/DX = 0.0 ! ! D132 D(22,10,12,20) -0.0001 -DE/DX = 0.0 ! ! D133 D(11,10,22,7) 101.5521 -DE/DX = 0.0 ! ! D134 D(11,10,22,17) -156.0385 -DE/DX = 0.0 ! ! D135 D(11,10,22,23) 1.0571 -DE/DX = 0.0 ! ! D136 D(12,10,22,7) -68.7323 -DE/DX = 0.0 ! ! D137 D(12,10,22,17) 33.677 -DE/DX = 0.0 ! ! D138 D(12,10,22,23) -169.2274 -DE/DX = 0.0 ! ! D139 D(10,12,20,5) 68.7321 -DE/DX = 0.0 ! ! D140 D(10,12,20,14) -33.6771 -DE/DX = 0.0 ! ! D141 D(10,12,20,21) 169.2273 -DE/DX = 0.0 ! ! D142 D(13,12,20,5) -101.5524 -DE/DX = 0.0 ! ! D143 D(13,12,20,14) 156.0385 -DE/DX = 0.0 ! ! D144 D(13,12,20,21) -1.0571 -DE/DX = 0.0 ! ! D145 D(4,14,17,6) -0.0002 -DE/DX = 0.0 ! ! D146 D(4,14,17,7) 18.8757 -DE/DX = 0.0 ! ! D147 D(4,14,17,18) -167.0959 -DE/DX = 0.0 ! ! D148 D(4,14,17,19) 76.5418 -DE/DX = 0.0 ! ! D149 D(4,14,17,22) -47.2885 -DE/DX = 0.0 ! ! D150 D(5,14,17,6) -18.8762 -DE/DX = 0.0 ! ! D151 D(5,14,17,7) -0.0003 -DE/DX = 0.0 ! ! D152 D(5,14,17,18) 174.0281 -DE/DX = 0.0 ! ! D153 D(5,14,17,19) 57.6658 -DE/DX = 0.0 ! ! D154 D(5,14,17,22) -66.1645 -DE/DX = 0.0 ! ! D155 D(15,14,17,6) -76.5427 -DE/DX = 0.0 ! ! D156 D(15,14,17,7) -57.6668 -DE/DX = 0.0 ! ! D157 D(15,14,17,18) 116.3616 -DE/DX = 0.0 ! ! D158 D(15,14,17,19) -0.0007 -DE/DX = 0.0 ! ! D159 D(15,14,17,22) -123.831 -DE/DX = 0.0 ! ! D160 D(16,14,17,6) 167.095 -DE/DX = 0.0 ! ! D161 D(16,14,17,7) -174.0292 -DE/DX = 0.0 ! ! D162 D(16,14,17,18) -0.0007 -DE/DX = 0.0 ! ! D163 D(16,14,17,19) -116.363 -DE/DX = 0.0 ! ! D164 D(16,14,17,22) 119.8067 -DE/DX = 0.0 ! ! D165 D(20,14,17,6) 47.2877 -DE/DX = 0.0 ! ! D166 D(20,14,17,7) 66.1636 -DE/DX = 0.0 ! ! D167 D(20,14,17,18) -119.808 -DE/DX = 0.0 ! ! D168 D(20,14,17,19) 123.8297 -DE/DX = 0.0 ! ! D169 D(20,14,17,22) -0.0005 -DE/DX = 0.0 ! ! D170 D(15,14,20,12) 155.9677 -DE/DX = 0.0 ! ! D171 D(15,14,20,21) -46.1144 -DE/DX = 0.0 ! ! D172 D(16,14,20,12) -88.5126 -DE/DX = 0.0 ! ! D173 D(16,14,20,21) 69.4053 -DE/DX = 0.0 ! ! D174 D(17,14,20,12) 32.2123 -DE/DX = 0.0 ! ! D175 D(17,14,20,21) -169.8699 -DE/DX = 0.0 ! ! D176 D(14,17,22,10) -32.2115 -DE/DX = 0.0 ! ! D177 D(14,17,22,23) 169.8707 -DE/DX = 0.0 ! ! D178 D(18,17,22,10) 88.5135 -DE/DX = 0.0 ! ! D179 D(18,17,22,23) -69.4043 -DE/DX = 0.0 ! ! D180 D(19,17,22,10) -155.9668 -DE/DX = 0.0 ! ! D181 D(19,17,22,23) 46.1154 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.466982 1.139616 -0.243261 2 8 0 -2.154905 0.000000 0.218486 3 6 0 -1.466982 -1.139615 -0.243260 4 6 0 -0.277316 0.704245 -1.026173 5 1 0 0.142233 1.348940 -1.802601 6 6 0 -0.277317 -0.704244 -1.026173 7 1 0 0.142228 -1.348940 -1.802603 8 8 0 -1.949486 2.219571 0.057861 9 8 0 -1.949484 -2.219570 0.057865 10 6 0 0.846101 -0.698625 1.436052 11 1 0 0.349006 -1.254397 2.245622 12 6 0 0.846099 0.698617 1.436056 13 1 0 0.349000 1.254382 2.245629 14 6 0 2.401734 0.761486 -0.515809 15 1 0 2.352551 1.144370 -1.569768 16 1 0 3.376312 1.129562 -0.088189 17 6 0 2.401731 -0.761480 -0.515820 18 1 0 3.376312 -1.129567 -0.088218 19 1 0 2.352534 -1.144348 -1.569784 20 6 0 1.303470 1.357259 0.296935 21 1 0 1.153384 2.444277 0.191694 22 6 0 1.303472 -1.357259 0.296926 23 1 0 1.153390 -2.444278 0.191681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408961 0.000000 3 C 2.279231 1.408961 0.000000 4 C 1.489229 2.360186 2.329824 0.000000 5 H 2.250540 3.343841 3.348735 1.092929 0.000000 6 C 2.329823 2.360185 1.489229 1.408489 2.234822 7 H 3.348733 3.343839 2.250539 2.234822 2.697880 8 O 1.220568 2.234836 3.406995 2.503497 2.931656 9 O 3.406995 2.234835 1.220568 3.538358 4.535513 10 C 3.398467 3.313092 2.892216 3.048387 3.895745 11 H 3.901750 3.457219 3.083102 3.864350 4.817492 12 C 2.892219 3.313090 3.398462 2.706412 3.377462 13 H 3.083105 3.457213 3.901741 3.376331 4.054610 14 C 3.896695 4.677821 4.319193 2.727830 2.665761 15 H 4.043325 4.982429 4.643818 2.721288 2.231942 16 H 4.845786 5.653700 5.350767 3.796012 3.666961 17 C 4.319189 4.677819 3.896693 3.096143 3.348882 18 H 5.350769 5.653702 4.845785 4.194237 4.420563 19 H 4.643798 4.982414 4.043314 3.260202 3.340078 20 C 2.831004 3.716001 3.768500 2.162389 2.399290 21 H 2.959332 4.113391 4.460917 2.560823 2.489860 22 C 3.768501 3.716003 2.831004 2.915353 3.616629 23 H 4.460921 4.113397 2.959336 3.666509 4.403192 6 7 8 9 10 6 C 0.000000 7 H 1.092929 0.000000 8 O 3.538357 4.535511 0.000000 9 O 2.503496 2.931654 4.439141 0.000000 10 C 2.706409 3.377460 4.269729 3.468136 0.000000 11 H 3.376328 4.054605 4.705084 3.316760 1.100631 12 C 3.048385 3.895746 3.468143 4.269720 1.397242 13 H 3.864347 4.817491 3.316769 4.705070 2.171810 14 C 3.096151 3.348896 4.624740 5.305553 2.891657 15 H 3.260226 3.340110 4.723638 5.698490 3.834185 16 H 4.194242 4.420575 5.438159 6.293022 3.473837 17 C 2.727826 2.665759 5.305550 4.624739 2.496746 18 H 3.796006 3.666952 6.293027 5.438157 2.985143 19 H 2.721272 2.231931 5.698470 4.723632 3.391616 20 C 2.915355 3.616636 3.373790 4.840720 2.394459 21 H 3.666509 4.403198 3.113873 5.603318 3.394213 22 C 2.162386 2.399287 4.840723 3.373789 1.393052 23 H 2.560822 2.489856 5.603324 3.113877 2.165685 11 12 13 14 15 11 H 0.000000 12 C 2.171811 0.000000 13 H 2.508779 1.100632 0.000000 14 C 3.987854 2.496744 3.475946 0.000000 15 H 4.932086 3.391618 4.310867 1.122430 0.000000 16 H 4.504943 2.985132 3.824514 1.126118 1.800939 17 C 3.475947 2.891659 3.987857 1.522966 2.178414 18 H 3.824523 3.473852 4.504961 2.169958 2.900667 19 H 4.310865 3.834181 4.932082 2.178414 2.288718 20 C 3.395457 1.393052 2.172327 1.490531 2.151853 21 H 4.306487 2.165685 2.506299 2.211498 2.496099 22 C 2.172326 2.394459 3.395457 2.521071 3.292911 23 H 2.506297 3.394214 4.306487 3.512240 4.173618 16 17 18 19 20 16 H 0.000000 17 C 2.169958 0.000000 18 H 2.259129 1.126117 0.000000 19 H 2.900674 1.122430 1.800938 0.000000 20 C 2.120575 2.521072 3.260264 3.292903 0.000000 21 H 2.597733 3.512239 4.218071 4.173607 1.102365 22 C 3.260254 1.490531 2.120577 2.151852 2.714518 23 H 4.218061 2.211498 2.597728 2.496102 3.805954 21 22 23 21 H 0.000000 22 C 3.805953 0.000000 23 H 4.888555 1.102366 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 -1.466982 1.139616 -0.243261 2 8 0 -2.154905 0.000000 0.218486 3 6 0 -1.466982 -1.139615 -0.243260 4 6 0 -0.277316 0.704245 -1.026173 5 1 0 0.142233 1.348940 -1.802601 6 6 0 -0.277317 -0.704244 -1.026173 7 1 0 0.142228 -1.348940 -1.802603 8 8 0 -1.949486 2.219571 0.057861 9 8 0 -1.949484 -2.219570 0.057865 10 6 0 0.846101 -0.698625 1.436052 11 1 0 0.349006 -1.254397 2.245622 12 6 0 0.846099 0.698617 1.436056 13 1 0 0.349000 1.254382 2.245629 14 6 0 2.401734 0.761486 -0.515809 15 1 0 2.352551 1.144370 -1.569768 16 1 0 3.376312 1.129562 -0.088189 17 6 0 2.401731 -0.761480 -0.515820 18 1 0 3.376312 -1.129567 -0.088218 19 1 0 2.352534 -1.144348 -1.569784 20 6 0 1.303470 1.357259 0.296935 21 1 0 1.153384 2.444277 0.191694 22 6 0 1.303472 -1.357259 0.296926 23 1 0 1.153390 -2.444278 0.191681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578007 0.8580958 0.6509523 1|1|UNPC-TARDIS|FTS|RAM1|ZDO|C10H10O3|DOCTOR|06-Dec-2012|0||# opt=(cal cfc,ts,noeigen) freq am1 scrf=check geom=connectivity||Title Card Requ ired||0,1|C,-1.466982,1.139616,-0.243261|O,-2.154905,0.0000003354,0.21 8486|C,-1.466982,-1.139615,-0.24326|C,-0.277316,0.704245,-1.026173|H,0 .142233,1.34894,-1.802601|C,-0.277317,-0.704244,-1.026173|H,0.142228,- 1.34894,-1.802603|O,-1.949486,2.219571,0.057861|O,-1.949484,-2.21957,0 .057865|C,0.846101,-0.698625,1.436052|H,0.349006,-1.254397,2.245622|C, 0.846099,0.698617,1.436056|H,0.349,1.254382,2.245629|C,2.401734,0.7614 86,-0.515809|H,2.352551,1.14437,-1.569768|H,3.376312,1.129562,-0.08818 9|C,2.401731,-0.76148,-0.51582|H,3.376312,-1.129567,-0.088218|H,2.3525 34,-1.144348,-1.569784|C,1.30347,1.357259,0.296935|H,1.153384,2.444277 ,0.191694|C,1.303472,-1.357259,0.296926|H,1.15339,-2.444278,0.191681|| Version=IA32W-G09RevB.01|State=1-A|HF=-0.0515048|RMSD=4.757e-009|RMSF= 2.645e-007|Dipole=2.3043838,-0.000001,-0.7584517|Polar=0.,0.,0.,0.,0., 0.|PG=C01 [X(C10H10O3)]||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 12:19:07 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_OPT_FREQ_3.chk Charge = 0 Multiplicity = 1 C,0,-1.466982,1.139616,-0.243261 O,0,-2.154905,0.0000003354,0.218486 C,0,-1.466982,-1.139615,-0.24326 C,0,-0.277316,0.704245,-1.026173 H,0,0.142233,1.34894,-1.802601 C,0,-0.277317,-0.704244,-1.026173 H,0,0.142228,-1.34894,-1.802603 O,0,-1.949486,2.219571,0.057861 O,0,-1.949484,-2.21957,0.057865 C,0,0.846101,-0.698625,1.436052 H,0,0.349006,-1.254397,2.245622 C,0,0.846099,0.698617,1.436056 H,0,0.349,1.254382,2.245629 C,0,2.401734,0.761486,-0.515809 H,0,2.352551,1.14437,-1.569768 H,0,3.376312,1.129562,-0.088189 C,0,2.401731,-0.76148,-0.51582 H,0,3.376312,-1.129567,-0.088218 H,0,2.352534,-1.144348,-1.569784 C,0,1.30347,1.357259,0.296935 H,0,1.153384,2.444277,0.191694 C,0,1.303472,-1.357259,0.296926 H,0,1.15339,-2.444278,0.191681 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4892 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.2206 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.409 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.4892 calculate D2E/DX2 analytically ! ! R6 R(3,9) 1.2206 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0929 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4085 calculate D2E/DX2 analytically ! ! R9 R(4,12) 2.7064 calculate D2E/DX2 analytically ! ! R10 R(4,14) 2.7278 calculate D2E/DX2 analytically ! ! R11 R(4,15) 2.7213 calculate D2E/DX2 analytically ! ! R12 R(4,20) 2.1624 calculate D2E/DX2 analytically ! ! R13 R(4,21) 2.5608 calculate D2E/DX2 analytically ! ! R14 R(5,14) 2.6658 calculate D2E/DX2 analytically ! ! R15 R(5,20) 2.3993 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0929 calculate D2E/DX2 analytically ! ! R17 R(6,10) 2.7064 calculate D2E/DX2 analytically ! ! R18 R(6,17) 2.7278 calculate D2E/DX2 analytically ! ! R19 R(6,19) 2.7213 calculate D2E/DX2 analytically ! ! R20 R(6,22) 2.1624 calculate D2E/DX2 analytically ! ! R21 R(6,23) 2.5608 calculate D2E/DX2 analytically ! ! R22 R(7,17) 2.6658 calculate D2E/DX2 analytically ! ! R23 R(7,22) 2.3993 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.1006 calculate D2E/DX2 analytically ! ! R25 R(10,12) 1.3972 calculate D2E/DX2 analytically ! ! R26 R(10,22) 1.3931 calculate D2E/DX2 analytically ! ! R27 R(12,13) 1.1006 calculate D2E/DX2 analytically ! ! R28 R(12,20) 1.3931 calculate D2E/DX2 analytically ! ! R29 R(14,15) 1.1224 calculate D2E/DX2 analytically ! ! R30 R(14,16) 1.1261 calculate D2E/DX2 analytically ! ! R31 R(14,17) 1.523 calculate D2E/DX2 analytically ! ! R32 R(14,20) 1.4905 calculate D2E/DX2 analytically ! ! R33 R(17,18) 1.1261 calculate D2E/DX2 analytically ! ! R34 R(17,19) 1.1224 calculate D2E/DX2 analytically ! ! R35 R(17,22) 1.4905 calculate D2E/DX2 analytically ! ! R36 R(20,21) 1.1024 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.1024 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.0179 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 116.2183 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 134.7615 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.9643 calculate D2E/DX2 analytically ! ! A5 A(2,3,6) 109.0179 calculate D2E/DX2 analytically ! ! A6 A(2,3,9) 116.2183 calculate D2E/DX2 analytically ! ! A7 A(6,3,9) 134.7615 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.5096 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 106.9985 calculate D2E/DX2 analytically ! ! A10 A(1,4,12) 81.6002 calculate D2E/DX2 analytically ! ! A11 A(1,4,14) 132.8489 calculate D2E/DX2 analytically ! ! A12 A(1,4,15) 146.0723 calculate D2E/DX2 analytically ! ! A13 A(1,4,20) 100.0222 calculate D2E/DX2 analytically ! ! A14 A(1,4,21) 89.865 calculate D2E/DX2 analytically ! ! A15 A(5,4,6) 126.1484 calculate D2E/DX2 analytically ! ! A16 A(5,4,12) 119.2221 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 52.5339 calculate D2E/DX2 analytically ! ! A18 A(5,4,21) 73.8935 calculate D2E/DX2 analytically ! ! A19 A(6,4,12) 89.8809 calculate D2E/DX2 analytically ! ! A20 A(6,4,14) 91.2024 calculate D2E/DX2 analytically ! ! A21 A(6,4,15) 99.3076 calculate D2E/DX2 analytically ! ! A22 A(6,4,20) 107.577 calculate D2E/DX2 analytically ! ! A23 A(6,4,21) 132.8032 calculate D2E/DX2 analytically ! ! A24 A(12,4,14) 54.7011 calculate D2E/DX2 analytically ! ! A25 A(12,4,15) 77.3451 calculate D2E/DX2 analytically ! ! A26 A(12,4,21) 48.4585 calculate D2E/DX2 analytically ! ! A27 A(14,4,21) 49.3125 calculate D2E/DX2 analytically ! ! A28 A(15,4,20) 50.7212 calculate D2E/DX2 analytically ! ! A29 A(15,4,21) 56.3021 calculate D2E/DX2 analytically ! ! A30 A(3,6,4) 106.9985 calculate D2E/DX2 analytically ! ! A31 A(3,6,7) 120.5095 calculate D2E/DX2 analytically ! ! A32 A(3,6,10) 81.6002 calculate D2E/DX2 analytically ! ! A33 A(3,6,17) 132.8491 calculate D2E/DX2 analytically ! ! A34 A(3,6,19) 146.0728 calculate D2E/DX2 analytically ! ! A35 A(3,6,22) 100.0223 calculate D2E/DX2 analytically ! ! A36 A(3,6,23) 89.8652 calculate D2E/DX2 analytically ! ! A37 A(4,6,7) 126.1484 calculate D2E/DX2 analytically ! ! A38 A(4,6,10) 89.881 calculate D2E/DX2 analytically ! ! A39 A(4,6,17) 91.2022 calculate D2E/DX2 analytically ! ! A40 A(4,6,19) 99.3071 calculate D2E/DX2 analytically ! ! A41 A(4,6,22) 107.577 calculate D2E/DX2 analytically ! ! A42 A(4,6,23) 132.8032 calculate D2E/DX2 analytically ! ! A43 A(7,6,10) 119.2221 calculate D2E/DX2 analytically ! ! A44 A(7,6,19) 52.534 calculate D2E/DX2 analytically ! ! A45 A(7,6,23) 73.8933 calculate D2E/DX2 analytically ! ! A46 A(10,6,17) 54.7012 calculate D2E/DX2 analytically ! ! A47 A(10,6,19) 77.3453 calculate D2E/DX2 analytically ! ! A48 A(10,6,23) 48.4585 calculate D2E/DX2 analytically ! ! A49 A(17,6,23) 49.3125 calculate D2E/DX2 analytically ! ! A50 A(19,6,22) 50.7215 calculate D2E/DX2 analytically ! ! A51 A(19,6,23) 56.3023 calculate D2E/DX2 analytically ! ! A52 A(6,10,11) 118.7286 calculate D2E/DX2 analytically ! ! A53 A(6,10,12) 90.1191 calculate D2E/DX2 analytically ! ! A54 A(11,10,12) 120.3283 calculate D2E/DX2 analytically ! ! A55 A(11,10,22) 120.7315 calculate D2E/DX2 analytically ! ! A56 A(12,10,22) 118.2163 calculate D2E/DX2 analytically ! ! A57 A(4,12,10) 90.119 calculate D2E/DX2 analytically ! ! A58 A(4,12,13) 118.7286 calculate D2E/DX2 analytically ! ! A59 A(10,12,13) 120.3283 calculate D2E/DX2 analytically ! ! A60 A(10,12,20) 118.2163 calculate D2E/DX2 analytically ! ! A61 A(13,12,20) 120.7316 calculate D2E/DX2 analytically ! ! A62 A(4,14,16) 158.1037 calculate D2E/DX2 analytically ! ! A63 A(4,14,17) 88.7974 calculate D2E/DX2 analytically ! ! A64 A(5,14,15) 55.5576 calculate D2E/DX2 analytically ! ! A65 A(5,14,16) 147.6517 calculate D2E/DX2 analytically ! ! A66 A(5,14,17) 102.7305 calculate D2E/DX2 analytically ! ! A67 A(15,14,16) 106.4387 calculate D2E/DX2 analytically ! ! A68 A(15,14,17) 109.9447 calculate D2E/DX2 analytically ! ! A69 A(15,14,20) 110.0826 calculate D2E/DX2 analytically ! ! A70 A(16,14,17) 109.0782 calculate D2E/DX2 analytically ! ! A71 A(16,14,20) 107.456 calculate D2E/DX2 analytically ! ! A72 A(17,14,20) 113.5599 calculate D2E/DX2 analytically ! ! A73 A(6,17,14) 88.7979 calculate D2E/DX2 analytically ! ! A74 A(6,17,18) 158.1035 calculate D2E/DX2 analytically ! ! A75 A(7,17,14) 102.7312 calculate D2E/DX2 analytically ! ! A76 A(7,17,18) 147.6509 calculate D2E/DX2 analytically ! ! A77 A(7,17,19) 55.5571 calculate D2E/DX2 analytically ! ! A78 A(14,17,18) 109.0783 calculate D2E/DX2 analytically ! ! A79 A(14,17,19) 109.9447 calculate D2E/DX2 analytically ! ! A80 A(14,17,22) 113.5599 calculate D2E/DX2 analytically ! ! A81 A(18,17,19) 106.4387 calculate D2E/DX2 analytically ! ! A82 A(18,17,22) 107.4561 calculate D2E/DX2 analytically ! ! A83 A(19,17,22) 110.0825 calculate D2E/DX2 analytically ! ! A84 A(5,20,12) 123.7114 calculate D2E/DX2 analytically ! ! A85 A(5,20,21) 81.6038 calculate D2E/DX2 analytically ! ! A86 A(12,20,14) 119.9214 calculate D2E/DX2 analytically ! ! A87 A(12,20,21) 119.9727 calculate D2E/DX2 analytically ! ! A88 A(14,20,21) 116.2573 calculate D2E/DX2 analytically ! ! A89 A(7,22,10) 123.7114 calculate D2E/DX2 analytically ! ! A90 A(7,22,23) 81.6037 calculate D2E/DX2 analytically ! ! A91 A(10,22,17) 119.9216 calculate D2E/DX2 analytically ! ! A92 A(10,22,23) 119.9726 calculate D2E/DX2 analytically ! ! A93 A(17,22,23) 116.2572 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.5276 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,3) 179.0119 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 153.9739 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 0.3244 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,12) -86.9622 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,14) -107.9457 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,15) -138.9168 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,20) -111.6815 calculate D2E/DX2 analytically ! ! D9 D(2,1,4,21) -134.8946 calculate D2E/DX2 analytically ! ! D10 D(8,1,4,5) -25.4441 calculate D2E/DX2 analytically ! ! D11 D(8,1,4,6) -179.0936 calculate D2E/DX2 analytically ! ! D12 D(8,1,4,12) 93.6197 calculate D2E/DX2 analytically ! ! D13 D(8,1,4,14) 72.6362 calculate D2E/DX2 analytically ! ! D14 D(8,1,4,15) 41.6651 calculate D2E/DX2 analytically ! ! D15 D(8,1,4,20) 68.9004 calculate D2E/DX2 analytically ! ! D16 D(8,1,4,21) 45.6874 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,6) 0.5275 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,9) -179.012 calculate D2E/DX2 analytically ! ! D19 D(2,3,6,4) -0.3243 calculate D2E/DX2 analytically ! ! D20 D(2,3,6,7) -153.9737 calculate D2E/DX2 analytically ! ! D21 D(2,3,6,10) 86.9625 calculate D2E/DX2 analytically ! ! D22 D(2,3,6,17) 107.9458 calculate D2E/DX2 analytically ! ! D23 D(2,3,6,19) 138.917 calculate D2E/DX2 analytically ! ! D24 D(2,3,6,22) 111.6817 calculate D2E/DX2 analytically ! ! D25 D(2,3,6,23) 134.8948 calculate D2E/DX2 analytically ! ! D26 D(9,3,6,4) 179.0939 calculate D2E/DX2 analytically ! ! D27 D(9,3,6,7) 25.4445 calculate D2E/DX2 analytically ! ! D28 D(9,3,6,10) -93.6193 calculate D2E/DX2 analytically ! ! D29 D(9,3,6,17) -72.636 calculate D2E/DX2 analytically ! ! D30 D(9,3,6,19) -41.6648 calculate D2E/DX2 analytically ! ! D31 D(9,3,6,22) -68.9001 calculate D2E/DX2 analytically ! ! D32 D(9,3,6,23) -45.687 calculate D2E/DX2 analytically ! ! D33 D(1,4,6,3) -0.0001 calculate D2E/DX2 analytically ! ! D34 D(1,4,6,7) 151.7333 calculate D2E/DX2 analytically ! ! D35 D(1,4,6,10) -81.1767 calculate D2E/DX2 analytically ! ! D36 D(1,4,6,17) -135.8658 calculate D2E/DX2 analytically ! ! D37 D(1,4,6,19) -158.3303 calculate D2E/DX2 analytically ! ! D38 D(1,4,6,22) -106.7225 calculate D2E/DX2 analytically ! ! D39 D(1,4,6,23) -106.2461 calculate D2E/DX2 analytically ! ! D40 D(5,4,6,3) -151.7336 calculate D2E/DX2 analytically ! ! D41 D(5,4,6,7) -0.0002 calculate D2E/DX2 analytically ! ! D42 D(5,4,6,10) 127.0897 calculate D2E/DX2 analytically ! ! D43 D(5,4,6,17) 72.4006 calculate D2E/DX2 analytically ! ! D44 D(5,4,6,19) 49.9361 calculate D2E/DX2 analytically ! ! D45 D(5,4,6,22) 101.544 calculate D2E/DX2 analytically ! ! D46 D(5,4,6,23) 102.0204 calculate D2E/DX2 analytically ! ! D47 D(12,4,6,3) 81.1766 calculate D2E/DX2 analytically ! ! D48 D(12,4,6,7) -127.0901 calculate D2E/DX2 analytically ! ! D49 D(12,4,6,10) -0.0001 calculate D2E/DX2 analytically ! ! D50 D(12,4,6,17) -54.6892 calculate D2E/DX2 analytically ! ! D51 D(12,4,6,19) -77.1537 calculate D2E/DX2 analytically ! ! D52 D(12,4,6,22) -25.5458 calculate D2E/DX2 analytically ! ! D53 D(12,4,6,23) -25.0695 calculate D2E/DX2 analytically ! ! D54 D(14,4,6,3) 135.8655 calculate D2E/DX2 analytically ! ! D55 D(14,4,6,7) -72.4011 calculate D2E/DX2 analytically ! ! D56 D(14,4,6,10) 54.6889 calculate D2E/DX2 analytically ! ! D57 D(14,4,6,17) -0.0002 calculate D2E/DX2 analytically ! ! D58 D(14,4,6,19) -22.4647 calculate D2E/DX2 analytically ! ! D59 D(14,4,6,22) 29.1432 calculate D2E/DX2 analytically ! ! D60 D(14,4,6,23) 29.6195 calculate D2E/DX2 analytically ! ! D61 D(15,4,6,3) 158.3299 calculate D2E/DX2 analytically ! ! D62 D(15,4,6,7) -49.9367 calculate D2E/DX2 analytically ! ! D63 D(15,4,6,10) 77.1532 calculate D2E/DX2 analytically ! ! D64 D(15,4,6,17) 22.4641 calculate D2E/DX2 analytically ! ! D65 D(15,4,6,19) -0.0004 calculate D2E/DX2 analytically ! ! D66 D(15,4,6,22) 51.6075 calculate D2E/DX2 analytically ! ! D67 D(15,4,6,23) 52.0838 calculate D2E/DX2 analytically ! ! D68 D(20,4,6,3) 106.7221 calculate D2E/DX2 analytically ! ! D69 D(20,4,6,7) -101.5445 calculate D2E/DX2 analytically ! ! D70 D(20,4,6,10) 25.5455 calculate D2E/DX2 analytically ! ! D71 D(20,4,6,17) -29.1436 calculate D2E/DX2 analytically ! ! D72 D(20,4,6,19) -51.6081 calculate D2E/DX2 analytically ! ! D73 D(20,4,6,22) -0.0003 calculate D2E/DX2 analytically ! ! D74 D(20,4,6,23) 0.4761 calculate D2E/DX2 analytically ! ! D75 D(21,4,6,3) 106.2455 calculate D2E/DX2 analytically ! ! D76 D(21,4,6,7) -102.0211 calculate D2E/DX2 analytically ! ! D77 D(21,4,6,10) 25.0689 calculate D2E/DX2 analytically ! ! D78 D(21,4,6,17) -29.6202 calculate D2E/DX2 analytically ! ! D79 D(21,4,6,19) -52.0847 calculate D2E/DX2 analytically ! ! D80 D(21,4,6,22) -0.4769 calculate D2E/DX2 analytically ! ! D81 D(21,4,6,23) -0.0005 calculate D2E/DX2 analytically ! ! D82 D(1,4,12,10) 107.2071 calculate D2E/DX2 analytically ! ! D83 D(1,4,12,13) -18.031 calculate D2E/DX2 analytically ! ! D84 D(5,4,12,10) -132.4335 calculate D2E/DX2 analytically ! ! D85 D(5,4,12,13) 102.3284 calculate D2E/DX2 analytically ! ! D86 D(6,4,12,10) 0.0002 calculate D2E/DX2 analytically ! ! D87 D(6,4,12,13) -125.2379 calculate D2E/DX2 analytically ! ! D88 D(14,4,12,10) -91.5575 calculate D2E/DX2 analytically ! ! D89 D(14,4,12,13) 143.2044 calculate D2E/DX2 analytically ! ! D90 D(15,4,12,10) -99.5684 calculate D2E/DX2 analytically ! ! D91 D(15,4,12,13) 135.1935 calculate D2E/DX2 analytically ! ! D92 D(21,4,12,10) -155.4591 calculate D2E/DX2 analytically ! ! D93 D(21,4,12,13) 79.3029 calculate D2E/DX2 analytically ! ! D94 D(1,4,14,16) -30.8021 calculate D2E/DX2 analytically ! ! D95 D(1,4,14,17) 114.7284 calculate D2E/DX2 analytically ! ! D96 D(6,4,14,16) -145.5302 calculate D2E/DX2 analytically ! ! D97 D(6,4,14,17) 0.0004 calculate D2E/DX2 analytically ! ! D98 D(12,4,14,16) -56.5277 calculate D2E/DX2 analytically ! ! D99 D(12,4,14,17) 89.0029 calculate D2E/DX2 analytically ! ! D100 D(21,4,14,16) 5.9005 calculate D2E/DX2 analytically ! ! D101 D(21,4,14,17) 151.4311 calculate D2E/DX2 analytically ! ! D102 D(4,5,14,20) -55.4765 calculate D2E/DX2 analytically ! ! D103 D(3,6,10,11) 18.0314 calculate D2E/DX2 analytically ! ! D104 D(3,6,10,12) -107.2068 calculate D2E/DX2 analytically ! ! D105 D(4,6,10,11) 125.2384 calculate D2E/DX2 analytically ! ! D106 D(4,6,10,12) 0.0002 calculate D2E/DX2 analytically ! ! D107 D(7,6,10,11) -102.3278 calculate D2E/DX2 analytically ! ! D108 D(7,6,10,12) 132.434 calculate D2E/DX2 analytically ! ! D109 D(17,6,10,11) -143.2042 calculate D2E/DX2 analytically ! ! D110 D(17,6,10,12) 91.5576 calculate D2E/DX2 analytically ! ! D111 D(19,6,10,11) -135.1935 calculate D2E/DX2 analytically ! ! D112 D(19,6,10,12) 99.5683 calculate D2E/DX2 analytically ! ! D113 D(23,6,10,11) -79.3028 calculate D2E/DX2 analytically ! ! D114 D(23,6,10,12) 155.4591 calculate D2E/DX2 analytically ! ! D115 D(3,6,17,14) -114.7276 calculate D2E/DX2 analytically ! ! D116 D(3,6,17,18) 30.8048 calculate D2E/DX2 analytically ! ! D117 D(4,6,17,14) 0.0004 calculate D2E/DX2 analytically ! ! D118 D(4,6,17,18) 145.5328 calculate D2E/DX2 analytically ! ! D119 D(10,6,17,14) -89.0024 calculate D2E/DX2 analytically ! ! D120 D(10,6,17,18) 56.5299 calculate D2E/DX2 analytically ! ! D121 D(23,6,17,14) -151.4306 calculate D2E/DX2 analytically ! ! D122 D(23,6,17,18) -5.8982 calculate D2E/DX2 analytically ! ! D123 D(6,7,17,22) 55.4768 calculate D2E/DX2 analytically ! ! D124 D(6,10,12,4) -0.0001 calculate D2E/DX2 analytically ! ! D125 D(6,10,12,13) 123.9236 calculate D2E/DX2 analytically ! ! D126 D(6,10,12,20) -46.4015 calculate D2E/DX2 analytically ! ! D127 D(11,10,12,4) -123.9238 calculate D2E/DX2 analytically ! ! D128 D(11,10,12,13) -0.0001 calculate D2E/DX2 analytically ! ! D129 D(11,10,12,20) -170.3252 calculate D2E/DX2 analytically ! ! D130 D(22,10,12,4) 46.4013 calculate D2E/DX2 analytically ! ! D131 D(22,10,12,13) 170.3249 calculate D2E/DX2 analytically ! ! D132 D(22,10,12,20) -0.0001 calculate D2E/DX2 analytically ! ! D133 D(11,10,22,7) 101.5521 calculate D2E/DX2 analytically ! ! D134 D(11,10,22,17) -156.0385 calculate D2E/DX2 analytically ! ! D135 D(11,10,22,23) 1.0571 calculate D2E/DX2 analytically ! ! D136 D(12,10,22,7) -68.7323 calculate D2E/DX2 analytically ! ! D137 D(12,10,22,17) 33.677 calculate D2E/DX2 analytically ! ! D138 D(12,10,22,23) -169.2274 calculate D2E/DX2 analytically ! ! D139 D(10,12,20,5) 68.7321 calculate D2E/DX2 analytically ! ! D140 D(10,12,20,14) -33.6771 calculate D2E/DX2 analytically ! ! D141 D(10,12,20,21) 169.2273 calculate D2E/DX2 analytically ! ! D142 D(13,12,20,5) -101.5524 calculate D2E/DX2 analytically ! ! D143 D(13,12,20,14) 156.0385 calculate D2E/DX2 analytically ! ! D144 D(13,12,20,21) -1.0571 calculate D2E/DX2 analytically ! ! D145 D(4,14,17,6) -0.0002 calculate D2E/DX2 analytically ! ! D146 D(4,14,17,7) 18.8757 calculate D2E/DX2 analytically ! ! D147 D(4,14,17,18) -167.0959 calculate D2E/DX2 analytically ! ! D148 D(4,14,17,19) 76.5418 calculate D2E/DX2 analytically ! ! D149 D(4,14,17,22) -47.2885 calculate D2E/DX2 analytically ! ! D150 D(5,14,17,6) -18.8762 calculate D2E/DX2 analytically ! ! D151 D(5,14,17,7) -0.0003 calculate D2E/DX2 analytically ! ! D152 D(5,14,17,18) 174.0281 calculate D2E/DX2 analytically ! ! D153 D(5,14,17,19) 57.6658 calculate D2E/DX2 analytically ! ! D154 D(5,14,17,22) -66.1645 calculate D2E/DX2 analytically ! ! D155 D(15,14,17,6) -76.5427 calculate D2E/DX2 analytically ! ! D156 D(15,14,17,7) -57.6668 calculate D2E/DX2 analytically ! ! D157 D(15,14,17,18) 116.3616 calculate D2E/DX2 analytically ! ! D158 D(15,14,17,19) -0.0007 calculate D2E/DX2 analytically ! ! D159 D(15,14,17,22) -123.831 calculate D2E/DX2 analytically ! ! D160 D(16,14,17,6) 167.095 calculate D2E/DX2 analytically ! ! D161 D(16,14,17,7) -174.0292 calculate D2E/DX2 analytically ! ! D162 D(16,14,17,18) -0.0007 calculate D2E/DX2 analytically ! ! D163 D(16,14,17,19) -116.363 calculate D2E/DX2 analytically ! ! D164 D(16,14,17,22) 119.8067 calculate D2E/DX2 analytically ! ! D165 D(20,14,17,6) 47.2877 calculate D2E/DX2 analytically ! ! D166 D(20,14,17,7) 66.1636 calculate D2E/DX2 analytically ! ! D167 D(20,14,17,18) -119.808 calculate D2E/DX2 analytically ! ! D168 D(20,14,17,19) 123.8297 calculate D2E/DX2 analytically ! ! D169 D(20,14,17,22) -0.0005 calculate D2E/DX2 analytically ! ! D170 D(15,14,20,12) 155.9677 calculate D2E/DX2 analytically ! ! D171 D(15,14,20,21) -46.1144 calculate D2E/DX2 analytically ! ! D172 D(16,14,20,12) -88.5126 calculate D2E/DX2 analytically ! ! D173 D(16,14,20,21) 69.4053 calculate D2E/DX2 analytically ! ! D174 D(17,14,20,12) 32.2123 calculate D2E/DX2 analytically ! ! D175 D(17,14,20,21) -169.8699 calculate D2E/DX2 analytically ! ! D176 D(14,17,22,10) -32.2115 calculate D2E/DX2 analytically ! ! D177 D(14,17,22,23) 169.8707 calculate D2E/DX2 analytically ! ! D178 D(18,17,22,10) 88.5135 calculate D2E/DX2 analytically ! ! D179 D(18,17,22,23) -69.4043 calculate D2E/DX2 analytically ! ! D180 D(19,17,22,10) -155.9668 calculate D2E/DX2 analytically ! ! D181 D(19,17,22,23) 46.1154 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 -1.466982 1.139616 -0.243261 2 8 0 -2.154905 0.000000 0.218486 3 6 0 -1.466982 -1.139615 -0.243260 4 6 0 -0.277316 0.704245 -1.026173 5 1 0 0.142233 1.348940 -1.802601 6 6 0 -0.277317 -0.704244 -1.026173 7 1 0 0.142228 -1.348940 -1.802603 8 8 0 -1.949486 2.219571 0.057861 9 8 0 -1.949484 -2.219570 0.057865 10 6 0 0.846101 -0.698625 1.436052 11 1 0 0.349006 -1.254397 2.245622 12 6 0 0.846099 0.698617 1.436056 13 1 0 0.349000 1.254382 2.245629 14 6 0 2.401734 0.761486 -0.515809 15 1 0 2.352551 1.144370 -1.569768 16 1 0 3.376312 1.129562 -0.088189 17 6 0 2.401731 -0.761480 -0.515820 18 1 0 3.376312 -1.129567 -0.088218 19 1 0 2.352534 -1.144348 -1.569784 20 6 0 1.303470 1.357259 0.296935 21 1 0 1.153384 2.444277 0.191694 22 6 0 1.303472 -1.357259 0.296926 23 1 0 1.153390 -2.444278 0.191681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408961 0.000000 3 C 2.279231 1.408961 0.000000 4 C 1.489229 2.360186 2.329824 0.000000 5 H 2.250540 3.343841 3.348735 1.092929 0.000000 6 C 2.329823 2.360185 1.489229 1.408489 2.234822 7 H 3.348733 3.343839 2.250539 2.234822 2.697880 8 O 1.220568 2.234836 3.406995 2.503497 2.931656 9 O 3.406995 2.234835 1.220568 3.538358 4.535513 10 C 3.398467 3.313092 2.892216 3.048387 3.895745 11 H 3.901750 3.457219 3.083102 3.864350 4.817492 12 C 2.892219 3.313090 3.398462 2.706412 3.377462 13 H 3.083105 3.457213 3.901741 3.376331 4.054610 14 C 3.896695 4.677821 4.319193 2.727830 2.665761 15 H 4.043325 4.982429 4.643818 2.721288 2.231942 16 H 4.845786 5.653700 5.350767 3.796012 3.666961 17 C 4.319189 4.677819 3.896693 3.096143 3.348882 18 H 5.350769 5.653702 4.845785 4.194237 4.420563 19 H 4.643798 4.982414 4.043314 3.260202 3.340078 20 C 2.831004 3.716001 3.768500 2.162389 2.399290 21 H 2.959332 4.113391 4.460917 2.560823 2.489860 22 C 3.768501 3.716003 2.831004 2.915353 3.616629 23 H 4.460921 4.113397 2.959336 3.666509 4.403192 6 7 8 9 10 6 C 0.000000 7 H 1.092929 0.000000 8 O 3.538357 4.535511 0.000000 9 O 2.503496 2.931654 4.439141 0.000000 10 C 2.706409 3.377460 4.269729 3.468136 0.000000 11 H 3.376328 4.054605 4.705084 3.316760 1.100631 12 C 3.048385 3.895746 3.468143 4.269720 1.397242 13 H 3.864347 4.817491 3.316769 4.705070 2.171810 14 C 3.096151 3.348896 4.624740 5.305553 2.891657 15 H 3.260226 3.340110 4.723638 5.698490 3.834185 16 H 4.194242 4.420575 5.438159 6.293022 3.473837 17 C 2.727826 2.665759 5.305550 4.624739 2.496746 18 H 3.796006 3.666952 6.293027 5.438157 2.985143 19 H 2.721272 2.231931 5.698470 4.723632 3.391616 20 C 2.915355 3.616636 3.373790 4.840720 2.394459 21 H 3.666509 4.403198 3.113873 5.603318 3.394213 22 C 2.162386 2.399287 4.840723 3.373789 1.393052 23 H 2.560822 2.489856 5.603324 3.113877 2.165685 11 12 13 14 15 11 H 0.000000 12 C 2.171811 0.000000 13 H 2.508779 1.100632 0.000000 14 C 3.987854 2.496744 3.475946 0.000000 15 H 4.932086 3.391618 4.310867 1.122430 0.000000 16 H 4.504943 2.985132 3.824514 1.126118 1.800939 17 C 3.475947 2.891659 3.987857 1.522966 2.178414 18 H 3.824523 3.473852 4.504961 2.169958 2.900667 19 H 4.310865 3.834181 4.932082 2.178414 2.288718 20 C 3.395457 1.393052 2.172327 1.490531 2.151853 21 H 4.306487 2.165685 2.506299 2.211498 2.496099 22 C 2.172326 2.394459 3.395457 2.521071 3.292911 23 H 2.506297 3.394214 4.306487 3.512240 4.173618 16 17 18 19 20 16 H 0.000000 17 C 2.169958 0.000000 18 H 2.259129 1.126117 0.000000 19 H 2.900674 1.122430 1.800938 0.000000 20 C 2.120575 2.521072 3.260264 3.292903 0.000000 21 H 2.597733 3.512239 4.218071 4.173607 1.102365 22 C 3.260254 1.490531 2.120577 2.151852 2.714518 23 H 4.218061 2.211498 2.597728 2.496102 3.805954 21 22 23 21 H 0.000000 22 C 3.805953 0.000000 23 H 4.888555 1.102366 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 -1.466982 1.139616 -0.243261 2 8 0 -2.154905 0.000000 0.218486 3 6 0 -1.466982 -1.139615 -0.243260 4 6 0 -0.277316 0.704245 -1.026173 5 1 0 0.142233 1.348940 -1.802601 6 6 0 -0.277317 -0.704244 -1.026173 7 1 0 0.142228 -1.348940 -1.802603 8 8 0 -1.949486 2.219571 0.057861 9 8 0 -1.949484 -2.219570 0.057865 10 6 0 0.846101 -0.698625 1.436052 11 1 0 0.349006 -1.254397 2.245622 12 6 0 0.846099 0.698617 1.436056 13 1 0 0.349000 1.254382 2.245629 14 6 0 2.401734 0.761486 -0.515809 15 1 0 2.352551 1.144370 -1.569768 16 1 0 3.376312 1.129562 -0.088189 17 6 0 2.401731 -0.761480 -0.515820 18 1 0 3.376312 -1.129567 -0.088218 19 1 0 2.352534 -1.144348 -1.569784 20 6 0 1.303470 1.357259 0.296935 21 1 0 1.153384 2.444277 0.191694 22 6 0 1.303472 -1.357259 0.296926 23 1 0 1.153390 -2.444278 0.191681 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578007 0.8580958 0.6509523 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 468.6220929097 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_OPT_FREQ_3.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) = -0.515048024820E-01 A.U. after 2 cycles Convg = 0.7857D-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=2.59D-01 Max=4.15D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.678884 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.258664 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.206895 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.826732 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206894 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 0.826732 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.265265 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.265265 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150354 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847285 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150355 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 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.140039 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.909897 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900622 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.140038 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900622 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 0.909897 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.083420 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.861276 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.083420 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.861276 Mulliken atomic charges: 1 1 C 0.321116 2 O -0.258664 3 C 0.321116 4 C -0.206895 5 H 0.173268 6 C -0.206894 7 H 0.173268 8 O -0.265265 9 O -0.265265 10 C -0.150354 11 H 0.152715 12 C -0.150355 13 H 0.152715 14 C -0.140039 15 H 0.090103 16 H 0.099378 17 C -0.140038 18 H 0.099378 19 H 0.090103 20 C -0.083420 21 H 0.138724 22 C -0.083420 23 H 0.138724 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321116 2 O -0.258664 3 C 0.321116 4 C -0.033627 6 C -0.033626 8 O -0.265265 9 O -0.265265 10 C 0.002361 12 C 0.002360 14 C 0.049443 17 C 0.049443 20 C 0.055304 22 C 0.055304 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.115001 2 O -0.809748 3 C 1.115000 4 C -0.150692 5 H 0.116794 6 C -0.150689 7 H 0.116794 8 O -0.711024 9 O -0.711024 10 C -0.188995 11 H 0.147450 12 C -0.188996 13 H 0.147449 14 C -0.041900 15 H 0.036085 16 H 0.050500 17 C -0.041900 18 H 0.050500 19 H 0.036084 20 C -0.066517 21 H 0.098173 22 C -0.066519 23 H 0.098173 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.115001 2 O -0.809748 3 C 1.115000 4 C -0.033898 5 H 0.000000 6 C -0.033895 7 H 0.000000 8 O -0.711024 9 O -0.711024 10 C -0.041545 11 H 0.000000 12 C -0.041547 13 H 0.000000 14 C 0.044684 15 H 0.000000 16 H 0.000000 17 C 0.044684 18 H 0.000000 19 H 0.000000 20 C 0.031656 21 H 0.000000 22 C 0.031654 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686220929097D+02 E-N=-8.394475924060D+02 KE=-4.711705938972D+01 Exact polarizability: 98.589 0.000 121.594 0.849 0.000 82.627 Approx polarizability: 66.325 0.000 116.029 0.815 0.000 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.3854 -1.5429 -1.3342 -0.3808 -0.0104 0.5223 Low frequencies --- 1.5241 62.4323 111.7387 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.3854 62.4323 111.7387 Red. masses -- 6.7021 4.3327 6.8013 Frc consts -- 2.5677 0.0100 0.0500 IR Inten -- 71.5728 1.5333 3.4381 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.02 -0.02 0.08 0.11 0.00 0.01 2 8 0.02 0.00 -0.03 0.00 -0.07 0.00 0.17 0.00 0.10 3 6 0.02 0.00 -0.01 0.02 -0.02 -0.08 0.11 0.00 0.01 4 6 0.23 0.12 0.23 -0.02 0.06 0.03 -0.01 0.00 -0.17 5 1 -0.28 -0.12 -0.26 -0.09 0.10 0.03 -0.04 0.01 -0.17 6 6 0.23 -0.12 0.23 0.02 0.06 -0.03 -0.01 0.00 -0.17 7 1 -0.28 0.12 -0.26 0.09 0.10 -0.03 -0.04 -0.01 -0.17 8 8 -0.01 0.00 0.00 -0.03 -0.05 0.19 0.20 0.01 0.15 9 8 -0.01 0.00 0.00 0.03 -0.05 -0.19 0.20 -0.01 0.15 10 6 -0.02 0.09 0.06 -0.06 0.16 0.06 -0.27 0.00 -0.11 11 1 0.22 -0.05 0.10 -0.11 0.27 0.09 -0.38 0.00 -0.17 12 6 -0.02 -0.09 0.06 0.06 0.16 -0.06 -0.27 0.00 -0.11 13 1 0.22 0.05 0.10 0.11 0.27 -0.09 -0.38 0.00 -0.17 14 6 0.01 0.00 0.00 0.01 -0.11 -0.11 -0.04 0.00 0.07 15 1 0.08 -0.01 -0.01 -0.07 -0.27 -0.17 0.06 0.00 0.06 16 1 -0.04 0.02 0.08 0.06 -0.07 -0.25 -0.09 0.00 0.17 17 6 0.01 0.00 0.00 -0.01 -0.11 0.11 -0.04 0.00 0.07 18 1 -0.04 -0.02 0.08 -0.06 -0.07 0.25 -0.09 0.00 0.17 19 1 0.08 0.01 -0.01 0.07 -0.27 0.17 0.06 0.00 0.06 20 6 -0.24 -0.07 -0.25 0.09 0.03 -0.12 -0.13 0.00 -0.05 21 1 -0.06 -0.02 -0.03 0.18 0.04 -0.19 -0.12 0.00 -0.07 22 6 -0.24 0.07 -0.25 -0.09 0.03 0.12 -0.13 0.00 -0.05 23 1 -0.06 0.02 -0.03 -0.18 0.04 0.19 -0.12 0.00 -0.07 4 5 6 A A A Frequencies -- 113.6035 166.3798 188.0499 Red. masses -- 7.1834 15.5206 2.2254 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9929 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.08 -0.02 0.07 0.00 0.08 -0.01 0.03 0.00 2 8 0.00 0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 3 6 0.11 0.08 0.02 0.07 0.00 0.08 0.01 0.03 0.00 4 6 -0.02 0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 5 1 -0.02 0.26 0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 6 6 0.02 0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 7 1 0.02 0.26 -0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 8 8 -0.32 0.02 -0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 9 8 0.32 0.02 0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 10 6 -0.07 -0.08 -0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 11 1 -0.15 -0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 12 6 0.07 -0.08 0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 13 1 0.15 -0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 14 6 0.02 -0.14 -0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 15 1 -0.06 -0.16 -0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 16 1 0.07 -0.16 -0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 17 6 -0.02 -0.14 0.02 -0.01 0.00 0.02 0.13 0.01 0.12 18 1 -0.07 -0.16 0.12 -0.01 0.00 0.04 0.11 0.24 0.37 19 1 0.06 -0.16 0.02 0.01 0.00 0.02 0.38 -0.17 0.18 20 6 0.11 -0.07 0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 21 1 0.24 -0.05 0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 22 6 -0.11 -0.07 -0.06 -0.02 0.00 -0.01 0.09 -0.05 0.03 23 1 -0.24 -0.05 -0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 7 8 9 A A A Frequencies -- 221.7808 241.4434 340.3417 Red. masses -- 4.0734 3.2214 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6957 0.6168 0.4191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 2 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 3 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 4 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 5 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 6 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 7 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 8 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 9 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 10 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 11 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 12 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 13 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 14 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 15 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 16 1 0.15 0.01 0.22 -0.09 -0.13 0.35 -0.03 0.00 0.33 17 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 18 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 -0.03 0.00 0.33 19 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 20 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 21 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 22 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 23 1 0.14 0.00 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 10 11 12 A A A Frequencies -- 392.2930 447.5282 492.3754 Red. masses -- 10.8463 7.7056 2.1132 Frc consts -- 0.9835 0.9093 0.3018 IR Inten -- 18.4977 0.2210 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 2 8 -0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 3 6 -0.14 0.01 0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 4 6 -0.17 -0.02 0.10 0.20 0.02 0.32 0.00 0.01 0.02 5 1 -0.20 0.01 0.11 0.09 0.18 0.37 0.03 0.05 0.07 6 6 -0.17 0.02 0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 7 1 -0.20 -0.01 0.11 -0.09 0.18 -0.37 -0.03 0.05 -0.07 8 8 0.32 0.28 -0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 9 8 0.32 -0.28 -0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 10 6 0.04 0.00 -0.03 -0.03 0.02 0.00 0.17 -0.01 0.08 11 1 0.07 0.00 -0.01 -0.10 0.06 -0.02 0.53 -0.06 0.26 12 6 0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 13 1 0.07 0.00 -0.01 0.10 0.06 0.02 -0.53 -0.06 -0.26 14 6 0.05 0.00 0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 15 1 0.17 0.01 0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 16 1 -0.01 0.00 0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 17 6 0.05 0.00 0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 18 1 -0.01 0.00 0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 19 1 0.17 -0.01 0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 20 6 -0.03 -0.01 -0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 21 1 -0.10 -0.02 -0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 22 6 -0.03 0.01 -0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 23 1 -0.10 0.02 -0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 13 14 15 A A A Frequencies -- 549.6578 583.2000 600.5822 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8652 0.8281 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 2 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 3 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 4 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 5 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 6 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 7 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 8 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 9 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 10 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 11 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 12 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 13 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 14 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 15 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 16 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 17 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 18 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 19 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 20 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 21 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 22 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 23 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 16 17 18 A A A Frequencies -- 677.8537 698.3406 732.3194 Red. masses -- 7.2713 12.1320 5.9005 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6280 1.3980 5.9369 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 0.36 0.06 0.39 0.06 0.09 0.05 0.31 2 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 0.02 0.00 3 6 0.26 0.04 0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 4 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 5 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 6 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 7 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 0.41 -0.19 0.20 8 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 9 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 0.09 0.10 0.03 10 6 -0.01 -0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 11 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 12 6 -0.01 0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 13 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 14 6 0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 15 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 16 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 17 6 0.02 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 18 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 19 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 20 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 21 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 22 6 -0.03 0.11 -0.02 0.00 0.02 0.00 -0.03 -0.01 -0.02 23 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 19 20 21 A A A Frequencies -- 773.3499 800.3259 801.8212 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2953 0.9275 62.5600 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 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 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 5 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 6 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 7 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 8 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 11 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 12 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 13 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 14 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 15 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 16 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 17 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 18 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 19 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 20 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 21 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 22 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 23 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 22 23 24 A A A Frequencies -- 879.6771 895.8295 974.0041 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6594 15.7500 0.1911 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 2 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 3 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 4 6 0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 5 1 -0.01 0.06 0.00 0.35 0.09 0.31 -0.30 -0.15 -0.31 6 6 -0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 7 1 0.02 0.06 0.00 0.35 -0.09 0.31 0.30 -0.15 0.31 8 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 11 1 0.17 0.01 0.01 0.35 -0.05 0.18 -0.22 0.05 -0.21 12 6 0.01 0.04 0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 13 1 -0.17 0.01 -0.01 0.35 0.05 0.18 0.22 0.05 0.21 14 6 0.07 0.02 0.01 0.02 0.00 0.01 0.07 0.03 0.01 15 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 16 1 0.15 0.02 -0.19 0.01 0.11 -0.09 0.12 0.03 -0.14 17 6 -0.07 0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 18 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 19 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 20 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 21 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 22 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 23 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 25 26 27 A A A Frequencies -- 980.7588 982.9033 995.1548 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7849 6.1690 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 2 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 4 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 5 1 0.24 0.18 0.27 0.22 0.11 0.22 -0.33 -0.15 -0.31 6 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 7 1 0.24 -0.18 0.27 -0.22 0.11 -0.22 0.33 -0.15 0.31 8 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 11 1 -0.19 0.01 -0.14 -0.49 0.03 -0.26 -0.10 -0.08 0.02 12 6 0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 13 1 -0.19 -0.01 -0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 14 6 -0.01 -0.03 0.03 0.02 0.00 0.01 0.00 -0.04 0.08 15 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 16 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 17 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 18 1 -0.07 -0.16 -0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 19 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 20 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 21 1 0.38 0.05 0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 22 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 23 1 0.38 -0.05 0.23 0.20 -0.03 0.14 0.26 0.06 0.14 28 29 30 A A A Frequencies -- 1058.7375 1060.4000 1071.3764 Red. masses -- 2.1779 1.6520 1.9842 Frc consts -- 1.4383 1.0944 1.3419 IR Inten -- 1.7683 2.3208 7.1398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 2 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 3 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 4 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 5 1 0.05 0.20 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 6 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 7 1 0.05 -0.20 0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 8 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 9 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 10 6 -0.01 0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 11 1 -0.09 0.16 0.08 -0.03 0.20 0.18 -0.03 0.02 -0.02 12 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 13 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 14 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 15 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 16 1 0.08 0.17 -0.08 0.11 0.08 -0.20 -0.09 0.00 0.15 17 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 18 1 0.08 -0.17 -0.08 -0.11 0.07 0.20 0.09 0.00 -0.15 19 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 20 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 21 1 -0.25 0.09 0.45 0.21 0.01 0.08 -0.04 -0.03 -0.04 22 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 23 1 -0.25 -0.09 0.45 -0.21 0.01 -0.08 0.04 -0.03 0.04 31 32 33 A A A Frequencies -- 1094.0640 1099.5464 1099.6989 Red. masses -- 1.5994 2.3311 1.7799 Frc consts -- 1.1280 1.6605 1.2682 IR Inten -- 5.1847 7.7830 13.9637 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 2 8 -0.03 0.00 0.02 0.16 0.00 -0.10 0.00 -0.06 0.00 3 6 -0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.01 0.00 4 6 0.11 0.03 -0.06 -0.12 0.01 0.10 0.04 0.02 0.01 5 1 -0.27 0.55 0.16 -0.43 0.42 0.28 -0.01 -0.12 -0.14 6 6 0.11 -0.03 -0.06 -0.12 -0.01 0.10 -0.04 0.02 -0.01 7 1 -0.27 -0.55 0.16 -0.43 -0.42 0.28 0.01 -0.12 0.14 8 8 -0.02 0.05 0.02 0.04 -0.06 -0.02 0.00 0.02 0.00 9 8 -0.02 -0.05 0.02 0.04 0.06 -0.02 0.00 0.02 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 11 1 0.02 -0.03 -0.01 0.00 0.01 0.01 -0.14 0.34 0.19 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 13 1 0.02 0.03 -0.01 0.00 -0.01 0.01 0.14 0.34 -0.19 14 6 -0.03 -0.03 0.02 0.01 0.02 -0.01 -0.10 0.01 0.02 15 1 -0.06 0.05 0.05 -0.01 0.03 0.01 -0.08 0.25 0.10 16 1 0.05 -0.19 -0.01 -0.01 0.03 0.03 -0.23 0.18 0.22 17 6 -0.03 0.03 0.02 0.01 -0.02 0.00 0.10 0.01 -0.02 18 1 0.05 0.19 -0.01 -0.01 -0.03 0.03 0.23 0.18 -0.22 19 1 -0.06 -0.05 0.05 -0.01 -0.03 0.01 0.08 0.25 -0.10 20 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 21 1 -0.03 -0.03 -0.16 -0.03 0.00 0.05 -0.05 -0.11 -0.16 22 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 23 1 -0.03 0.03 -0.16 -0.03 0.00 0.05 0.05 -0.11 0.16 34 35 36 A A A Frequencies -- 1165.4639 1170.7372 1182.0135 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6768 1.5630 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 5 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 6 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 7 1 0.12 0.06 0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 8 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 -0.04 11 1 0.03 0.01 -0.05 0.01 -0.05 -0.02 0.13 -0.38 -0.25 12 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 -0.04 13 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 0.13 0.38 -0.25 14 6 0.00 0.00 0.05 0.04 0.00 0.07 -0.04 0.02 0.02 15 1 -0.26 0.35 0.19 0.05 -0.41 -0.09 0.00 -0.11 -0.03 16 1 0.22 -0.36 -0.16 -0.16 0.51 0.07 -0.12 0.14 0.11 17 6 0.00 0.00 0.05 -0.04 0.00 -0.07 -0.04 -0.02 0.02 18 1 0.22 0.36 -0.16 0.16 0.51 -0.07 -0.12 -0.14 0.11 19 1 -0.26 -0.35 0.19 -0.05 -0.41 0.09 0.00 0.11 -0.03 20 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 0.01 21 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 -0.28 -0.05 0.34 22 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 0.01 23 1 -0.05 0.03 0.19 -0.09 0.00 0.12 -0.28 0.05 0.34 37 38 39 A A A Frequencies -- 1201.5388 1204.1039 1208.9271 Red. masses -- 1.4137 1.1494 3.0680 Frc consts -- 1.2025 0.9819 2.6418 IR Inten -- 1.1213 33.0967 234.0192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 2 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 3 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 4 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 5 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 6 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 7 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 8 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 9 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 10 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 11 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 12 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 13 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 14 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 15 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 16 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 17 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 18 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 19 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 20 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 21 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.18 0.00 -0.31 22 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 23 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 40 41 42 A A A Frequencies -- 1240.4244 1306.5489 1335.6770 Red. masses -- 1.1164 2.8470 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6938 10.9645 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 4 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 5 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 6 6 0.02 0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 7 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 8 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 10 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 11 1 0.02 -0.04 -0.03 0.01 -0.08 -0.05 -0.07 0.39 0.22 12 6 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 13 1 0.02 0.04 -0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 14 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 15 1 -0.25 0.39 0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 16 1 -0.19 0.35 0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 17 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 18 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 19 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 20 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 0.02 0.06 21 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 22 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 23 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 43 44 45 A A A Frequencies -- 1391.4348 1391.4898 1403.8569 Red. masses -- 1.1131 8.0480 1.4331 Frc consts -- 1.2697 9.1812 1.6640 IR Inten -- 2.6339 207.6051 10.5648 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.34 0.22 -0.24 -0.02 -0.01 0.01 2 8 0.00 0.00 0.00 -0.28 0.00 0.19 0.01 0.00 -0.01 3 6 0.00 0.00 0.00 0.34 -0.22 -0.24 -0.02 0.01 0.01 4 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 -0.01 5 1 -0.03 0.02 0.00 -0.23 0.24 0.18 0.04 -0.02 0.00 6 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 -0.01 7 1 0.03 0.02 0.00 -0.23 -0.24 0.18 0.04 0.02 0.00 8 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.02 11 1 -0.01 0.04 0.03 0.00 -0.01 0.01 -0.01 -0.04 0.00 12 6 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 0.02 13 1 0.01 0.04 -0.03 0.00 0.01 0.01 -0.01 0.04 0.00 14 6 -0.03 -0.05 0.02 0.02 0.00 -0.01 0.08 -0.08 -0.05 15 1 0.44 0.24 0.08 -0.16 -0.06 -0.02 -0.48 -0.12 -0.03 16 1 0.07 0.25 -0.41 -0.02 -0.08 0.14 -0.11 -0.17 0.42 17 6 0.03 -0.05 -0.02 0.02 0.00 -0.01 0.08 0.08 -0.05 18 1 -0.07 0.25 0.41 -0.02 0.08 0.14 -0.11 0.17 0.42 19 1 -0.44 0.24 -0.08 -0.15 0.06 -0.02 -0.48 0.12 -0.03 20 6 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.02 0.04 0.00 21 1 -0.02 0.01 0.01 -0.03 0.01 0.02 -0.10 0.04 0.10 22 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.04 0.00 23 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 -0.10 -0.04 0.10 46 47 48 A A A Frequencies -- 1408.2403 1441.4037 1480.0435 Red. masses -- 2.1025 2.3167 5.6590 Frc consts -- 2.4566 2.8359 7.3036 IR Inten -- 1.5203 3.1193 98.2174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 2 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 5 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 7 1 0.02 0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 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 0.00 0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.08 11 1 0.00 0.07 0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 12 6 0.00 -0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.08 13 1 0.00 -0.07 0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 14 6 -0.03 0.21 0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 15 1 -0.21 -0.37 -0.16 0.26 -0.35 -0.10 -0.08 0.10 0.05 16 1 0.05 -0.34 0.25 0.17 -0.30 -0.19 -0.13 0.16 0.09 17 6 -0.03 -0.21 0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 18 1 0.05 0.34 0.25 -0.17 -0.30 0.19 -0.13 -0.16 0.09 19 1 -0.21 0.37 -0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.05 20 6 0.03 -0.05 -0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 21 1 0.18 -0.04 -0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 22 6 0.03 0.05 -0.01 -0.07 -0.08 0.04 0.15 -0.06 -0.07 23 1 0.18 0.04 -0.16 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 49 50 51 A A A Frequencies -- 1544.9561 1672.4979 1695.3800 Red. masses -- 4.5390 9.5412 8.4343 Frc consts -- 6.3832 15.7248 14.2835 IR Inten -- 2.8013 13.5528 18.2360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 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 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 5 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 6 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.01 0.00 7 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 8 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 11 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 12 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 13 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 14 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 15 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 16 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 17 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 18 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 19 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 20 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 21 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 22 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 23 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 52 53 54 A A A Frequencies -- 2099.3502 2175.7801 2985.5524 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9181 5.7043 IR Inten -- 616.7939 199.7994 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.49 0.17 -0.24 0.53 0.15 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 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 4 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 5 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 6 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 7 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 8 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 9 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 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 0.01 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 -0.01 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 -0.04 0.00 -0.05 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 16 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.20 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 20 6 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 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 -- 3008.0702 3078.3851 3079.2745 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2903 6.3385 2.0285 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 0.01 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 0.01 0.00 0.00 0.00 14 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 15 1 0.00 -0.14 0.36 0.04 -0.19 0.55 0.04 -0.18 0.53 16 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 -0.36 -0.13 -0.18 17 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 18 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 0.36 -0.13 0.18 19 1 0.00 0.14 0.36 0.04 0.19 0.55 -0.04 -0.18 -0.53 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 -- 3164.4624 3165.4298 3179.5128 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6842 10.5015 46.0280 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 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 11 1 0.07 0.08 -0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 12 6 0.01 -0.01 -0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 13 1 -0.07 0.08 0.12 0.08 -0.10 -0.14 0.31 -0.35 -0.51 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 0.00 -0.01 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 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 6 -0.01 0.05 -0.01 0.01 -0.05 0.01 0.00 0.01 0.00 21 1 0.09 -0.67 0.07 -0.10 0.67 -0.07 0.02 -0.16 0.02 22 6 0.01 0.05 0.01 0.01 0.05 0.01 0.00 0.01 0.00 23 1 -0.10 -0.68 -0.07 -0.09 -0.67 -0.07 -0.02 -0.16 -0.02 61 62 63 A A A Frequencies -- 3189.8830 3220.1765 3226.9869 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8715 52.8119 86.2494 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 -0.27 -0.42 0.50 -0.27 -0.42 0.50 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 0.28 -0.42 -0.50 -0.27 0.42 0.50 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 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 12 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.01 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 22 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.03 -0.18 -0.02 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 -- 1434.838792103.193052772.46326 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.8 (Joules/Mol) 116.08862 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.83 160.77 163.45 239.38 270.56 (Kelvin) 319.09 347.38 489.68 564.42 643.89 708.42 790.83 839.09 864.10 975.28 1004.76 1053.64 1112.68 1151.49 1153.64 1265.66 1288.90 1401.37 1411.09 1414.18 1431.80 1523.29 1525.68 1541.47 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.04 2019.83 2026.14 2073.86 2129.45 2222.84 2406.35 2439.27 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.95 4554.34 4574.60 4589.52 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144628 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340043D-68 -68.468466 -157.654470 Total V=0 0.421677D+17 16.624980 38.280430 Vib (Bot) 0.351639D-82 -82.453902 -189.857127 Vib (Bot) 1 0.330667D+01 0.519391 1.195943 Vib (Bot) 2 0.183227D+01 0.262989 0.605556 Vib (Bot) 3 0.180146D+01 0.255626 0.588599 Vib (Bot) 4 0.121266D+01 0.083738 0.192814 Vib (Bot) 5 0.106505D+01 0.027368 0.063017 Vib (Bot) 6 0.891221D+00 -0.050015 -0.115163 Vib (Bot) 7 0.811584D+00 -0.090667 -0.208767 Vib (Bot) 8 0.545466D+00 -0.263232 -0.606114 Vib (Bot) 9 0.456893D+00 -0.340185 -0.783305 Vib (Bot) 10 0.383955D+00 -0.415719 -0.957229 Vib (Bot) 11 0.336048D+00 -0.473598 -1.090500 Vib (Bot) 12 0.285603D+00 -0.544237 -1.253151 Vib (Bot) 13 0.260448D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392408 Vib (V=0) 0.436057D+03 2.639543 6.077773 Vib (V=0) 1 0.384426D+01 0.584813 1.346582 Vib (V=0) 2 0.239927D+01 0.380079 0.875163 Vib (V=0) 3 0.236956D+01 0.374669 0.862706 Vib (V=0) 4 0.181169D+01 0.258085 0.594262 Vib (V=0) 5 0.167657D+01 0.224422 0.516751 Vib (V=0) 6 0.152190D+01 0.182385 0.419958 Vib (V=0) 7 0.145324D+01 0.162338 0.373796 Vib (V=0) 8 0.123996D+01 0.093406 0.215075 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053237 0.122584 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015120 13.850327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000069 0.000000827 0.000000096 2 8 -0.000000196 0.000000343 0.000000044 3 6 -0.000000030 -0.000000779 0.000000288 4 6 -0.000000291 -0.000000127 0.000000285 5 1 0.000000066 0.000000168 -0.000000116 6 6 0.000000156 -0.000000241 -0.000000352 7 1 0.000000021 0.000000039 -0.000000035 8 8 0.000000195 -0.000000574 -0.000000103 9 8 0.000000076 0.000000361 -0.000000157 10 6 0.000000186 0.000000039 -0.000000154 11 1 0.000000019 0.000000042 -0.000000097 12 6 -0.000000290 0.000000006 0.000000385 13 1 0.000000203 -0.000000111 -0.000000340 14 6 0.000000625 0.000000014 -0.000000009 15 1 -0.000000027 -0.000000059 0.000000024 16 1 -0.000000298 -0.000000130 -0.000000200 17 6 0.000000278 0.000000362 -0.000000092 18 1 -0.000000071 0.000000105 0.000000065 19 1 0.000000040 -0.000000033 -0.000000174 20 6 -0.000000284 -0.000000164 0.000000187 21 1 0.000000049 0.000000153 -0.000000046 22 6 -0.000000416 -0.000000551 0.000000528 23 1 0.000000057 0.000000312 -0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000827 RMS 0.000000265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000610 RMS 0.000000073 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 --- -0.03005 0.00035 0.00142 0.00268 0.00341 Eigenvalues --- 0.00406 0.00524 0.00557 0.00746 0.00787 Eigenvalues --- 0.00796 0.01014 0.01059 0.01179 0.01238 Eigenvalues --- 0.01251 0.01554 0.01650 0.01718 0.01722 Eigenvalues --- 0.01811 0.02175 0.02210 0.02333 0.02395 Eigenvalues --- 0.03076 0.03186 0.04193 0.04266 0.04566 Eigenvalues --- 0.04727 0.05360 0.06432 0.06440 0.08595 Eigenvalues --- 0.08909 0.08975 0.12740 0.13193 0.18672 Eigenvalues --- 0.18895 0.22113 0.22199 0.25037 0.25942 Eigenvalues --- 0.26462 0.27715 0.27831 0.30493 0.32466 Eigenvalues --- 0.33003 0.33464 0.34061 0.34544 0.35441 Eigenvalues --- 0.36555 0.38326 0.39621 0.41083 0.52761 Eigenvalues --- 0.64361 1.17460 1.18074 Eigenvectors required to have negative eigenvalues: R20 R12 R21 R13 R23 1 -0.33720 -0.33720 -0.21532 -0.21532 -0.15641 R15 R18 R10 D137 D140 1 -0.15641 -0.13211 -0.13211 0.13071 -0.13071 Angle between quadratic step and forces= 85.23 degrees. Linear search not attempted -- option 19 set. 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2.72215 0.00000 0.00000 -0.00001 -0.00001 2.72214 D171 -0.80485 0.00000 0.00000 -0.00001 -0.00001 -0.80486 D172 -1.54484 0.00000 0.00000 -0.00001 -0.00001 -1.54484 D173 1.21135 0.00000 0.00000 -0.00001 -0.00001 1.21134 D174 0.56221 0.00000 0.00000 -0.00001 -0.00001 0.56220 D175 -2.96479 0.00000 0.00000 -0.00001 -0.00001 -2.96480 D176 -0.56220 0.00000 0.00000 -0.00001 -0.00001 -0.56220 D177 2.96480 0.00000 0.00000 -0.00001 -0.00001 2.96480 D178 1.54485 0.00000 0.00000 -0.00001 -0.00001 1.54484 D179 -1.21133 0.00000 0.00000 -0.00001 -0.00001 -1.21134 D180 -2.72213 0.00000 0.00000 -0.00001 -0.00001 -2.72214 D181 0.80487 0.00000 0.00000 -0.00001 -0.00001 0.80486 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-5.132952D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.409 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4892 -DE/DX = 0.0 ! ! R3 R(1,8) 1.2206 -DE/DX = 0.0 ! ! R4 R(2,3) 1.409 -DE/DX = 0.0 ! ! R5 R(3,6) 1.4892 -DE/DX = 0.0 ! ! R6 R(3,9) 1.2206 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0929 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4085 -DE/DX = 0.0 ! ! R9 R(4,12) 2.7064 -DE/DX = 0.0 ! ! R10 R(4,14) 2.7278 -DE/DX = 0.0 ! ! R11 R(4,15) 2.7213 -DE/DX = 0.0 ! ! R12 R(4,20) 2.1624 -DE/DX = 0.0 ! ! R13 R(4,21) 2.5608 -DE/DX = 0.0 ! ! R14 R(5,14) 2.6658 -DE/DX = 0.0 ! ! R15 R(5,20) 2.3993 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R17 R(6,10) 2.7064 -DE/DX = 0.0 ! ! R18 R(6,17) 2.7278 -DE/DX = 0.0 ! ! R19 R(6,19) 2.7213 -DE/DX = 0.0 ! ! R20 R(6,22) 2.1624 -DE/DX = 0.0 ! ! R21 R(6,23) 2.5608 -DE/DX = 0.0 ! ! R22 R(7,17) 2.6658 -DE/DX = 0.0 ! ! R23 R(7,22) 2.3993 -DE/DX = 0.0 ! ! R24 R(10,11) 1.1006 -DE/DX = 0.0 ! ! R25 R(10,12) 1.3972 -DE/DX = 0.0 ! ! R26 R(10,22) 1.3931 -DE/DX = 0.0 ! ! R27 R(12,13) 1.1006 -DE/DX = 0.0 ! ! R28 R(12,20) 1.3931 -DE/DX = 0.0 ! ! R29 R(14,15) 1.1224 -DE/DX = 0.0 ! ! R30 R(14,16) 1.1261 -DE/DX = 0.0 ! ! R31 R(14,17) 1.523 -DE/DX = 0.0 ! ! R32 R(14,20) 1.4905 -DE/DX = 0.0 ! ! R33 R(17,18) 1.1261 -DE/DX = 0.0 ! ! R34 R(17,19) 1.1224 -DE/DX = 0.0 ! ! R35 R(17,22) 1.4905 -DE/DX = 0.0 ! ! R36 R(20,21) 1.1024 -DE/DX = 0.0 ! ! R37 R(22,23) 1.1024 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.0179 -DE/DX = 0.0 ! ! A2 A(2,1,8) 116.2183 -DE/DX = 0.0 ! ! A3 A(4,1,8) 134.7615 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9643 -DE/DX = 0.0 ! ! A5 A(2,3,6) 109.0179 -DE/DX = 0.0 ! ! A6 A(2,3,9) 116.2183 -DE/DX = 0.0 ! ! A7 A(6,3,9) 134.7615 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.5096 -DE/DX = 0.0 ! ! A9 A(1,4,6) 106.9985 -DE/DX = 0.0 ! ! A10 A(1,4,12) 81.6002 -DE/DX = 0.0 ! ! A11 A(1,4,14) 132.8489 -DE/DX = 0.0 ! ! A12 A(1,4,15) 146.0723 -DE/DX = 0.0 ! ! A13 A(1,4,20) 100.0222 -DE/DX = 0.0 ! ! A14 A(1,4,21) 89.865 -DE/DX = 0.0 ! ! A15 A(5,4,6) 126.1484 -DE/DX = 0.0 ! ! A16 A(5,4,12) 119.2221 -DE/DX = 0.0 ! ! A17 A(5,4,15) 52.5339 -DE/DX = 0.0 ! ! A18 A(5,4,21) 73.8935 -DE/DX = 0.0 ! ! A19 A(6,4,12) 89.8809 -DE/DX = 0.0 ! ! A20 A(6,4,14) 91.2024 -DE/DX = 0.0 ! ! A21 A(6,4,15) 99.3076 -DE/DX = 0.0 ! ! A22 A(6,4,20) 107.577 -DE/DX = 0.0 ! ! A23 A(6,4,21) 132.8032 -DE/DX = 0.0 ! ! A24 A(12,4,14) 54.7011 -DE/DX = 0.0 ! ! A25 A(12,4,15) 77.3451 -DE/DX = 0.0 ! ! A26 A(12,4,21) 48.4585 -DE/DX = 0.0 ! ! A27 A(14,4,21) 49.3125 -DE/DX = 0.0 ! ! A28 A(15,4,20) 50.7212 -DE/DX = 0.0 ! ! A29 A(15,4,21) 56.3021 -DE/DX = 0.0 ! ! A30 A(3,6,4) 106.9985 -DE/DX = 0.0 ! ! A31 A(3,6,7) 120.5095 -DE/DX = 0.0 ! ! A32 A(3,6,10) 81.6002 -DE/DX = 0.0 ! ! A33 A(3,6,17) 132.8491 -DE/DX = 0.0 ! ! A34 A(3,6,19) 146.0728 -DE/DX = 0.0 ! ! A35 A(3,6,22) 100.0223 -DE/DX = 0.0 ! ! A36 A(3,6,23) 89.8652 -DE/DX = 0.0 ! ! A37 A(4,6,7) 126.1484 -DE/DX = 0.0 ! ! A38 A(4,6,10) 89.881 -DE/DX = 0.0 ! ! A39 A(4,6,17) 91.2022 -DE/DX = 0.0 ! ! A40 A(4,6,19) 99.3071 -DE/DX = 0.0 ! ! A41 A(4,6,22) 107.577 -DE/DX = 0.0 ! ! A42 A(4,6,23) 132.8032 -DE/DX = 0.0 ! ! A43 A(7,6,10) 119.2221 -DE/DX = 0.0 ! ! A44 A(7,6,19) 52.534 -DE/DX = 0.0 ! ! A45 A(7,6,23) 73.8933 -DE/DX = 0.0 ! ! A46 A(10,6,17) 54.7012 -DE/DX = 0.0 ! ! A47 A(10,6,19) 77.3453 -DE/DX = 0.0 ! ! A48 A(10,6,23) 48.4585 -DE/DX = 0.0 ! ! A49 A(17,6,23) 49.3125 -DE/DX = 0.0 ! ! A50 A(19,6,22) 50.7215 -DE/DX = 0.0 ! ! A51 A(19,6,23) 56.3023 -DE/DX = 0.0 ! ! A52 A(6,10,11) 118.7286 -DE/DX = 0.0 ! ! A53 A(6,10,12) 90.1191 -DE/DX = 0.0 ! ! A54 A(11,10,12) 120.3283 -DE/DX = 0.0 ! ! A55 A(11,10,22) 120.7315 -DE/DX = 0.0 ! ! A56 A(12,10,22) 118.2163 -DE/DX = 0.0 ! ! A57 A(4,12,10) 90.119 -DE/DX = 0.0 ! ! A58 A(4,12,13) 118.7286 -DE/DX = 0.0 ! ! A59 A(10,12,13) 120.3283 -DE/DX = 0.0 ! ! A60 A(10,12,20) 118.2163 -DE/DX = 0.0 ! ! A61 A(13,12,20) 120.7316 -DE/DX = 0.0 ! ! A62 A(4,14,16) 158.1037 -DE/DX = 0.0 ! ! A63 A(4,14,17) 88.7974 -DE/DX = 0.0 ! ! A64 A(5,14,15) 55.5576 -DE/DX = 0.0 ! ! A65 A(5,14,16) 147.6517 -DE/DX = 0.0 ! ! A66 A(5,14,17) 102.7305 -DE/DX = 0.0 ! ! A67 A(15,14,16) 106.4387 -DE/DX = 0.0 ! ! A68 A(15,14,17) 109.9447 -DE/DX = 0.0 ! ! A69 A(15,14,20) 110.0826 -DE/DX = 0.0 ! ! A70 A(16,14,17) 109.0782 -DE/DX = 0.0 ! ! A71 A(16,14,20) 107.456 -DE/DX = 0.0 ! ! A72 A(17,14,20) 113.5599 -DE/DX = 0.0 ! ! A73 A(6,17,14) 88.7979 -DE/DX = 0.0 ! ! A74 A(6,17,18) 158.1035 -DE/DX = 0.0 ! ! A75 A(7,17,14) 102.7312 -DE/DX = 0.0 ! ! A76 A(7,17,18) 147.6509 -DE/DX = 0.0 ! ! A77 A(7,17,19) 55.5571 -DE/DX = 0.0 ! ! A78 A(14,17,18) 109.0783 -DE/DX = 0.0 ! ! A79 A(14,17,19) 109.9447 -DE/DX = 0.0 ! ! A80 A(14,17,22) 113.5599 -DE/DX = 0.0 ! ! A81 A(18,17,19) 106.4387 -DE/DX = 0.0 ! ! A82 A(18,17,22) 107.4561 -DE/DX = 0.0 ! ! A83 A(19,17,22) 110.0825 -DE/DX = 0.0 ! ! A84 A(5,20,12) 123.7114 -DE/DX = 0.0 ! ! A85 A(5,20,21) 81.6038 -DE/DX = 0.0 ! ! A86 A(12,20,14) 119.9214 -DE/DX = 0.0 ! ! A87 A(12,20,21) 119.9727 -DE/DX = 0.0 ! ! A88 A(14,20,21) 116.2573 -DE/DX = 0.0 ! ! A89 A(7,22,10) 123.7114 -DE/DX = 0.0 ! ! A90 A(7,22,23) 81.6037 -DE/DX = 0.0 ! ! A91 A(10,22,17) 119.9216 -DE/DX = 0.0 ! ! A92 A(10,22,23) 119.9726 -DE/DX = 0.0 ! ! A93 A(17,22,23) 116.2572 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.5276 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) 179.0119 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 153.9739 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 0.3244 -DE/DX = 0.0 ! ! D5 D(2,1,4,12) -86.9622 -DE/DX = 0.0 ! ! D6 D(2,1,4,14) -107.9457 -DE/DX = 0.0 ! ! D7 D(2,1,4,15) -138.9168 -DE/DX = 0.0 ! ! D8 D(2,1,4,20) -111.6815 -DE/DX = 0.0 ! ! D9 D(2,1,4,21) -134.8946 -DE/DX = 0.0 ! ! D10 D(8,1,4,5) -25.4441 -DE/DX = 0.0 ! ! D11 D(8,1,4,6) -179.0936 -DE/DX = 0.0 ! ! D12 D(8,1,4,12) 93.6197 -DE/DX = 0.0 ! ! D13 D(8,1,4,14) 72.6362 -DE/DX = 0.0 ! ! D14 D(8,1,4,15) 41.6651 -DE/DX = 0.0 ! ! D15 D(8,1,4,20) 68.9004 -DE/DX = 0.0 ! ! D16 D(8,1,4,21) 45.6874 -DE/DX = 0.0 ! ! D17 D(1,2,3,6) 0.5275 -DE/DX = 0.0 ! ! D18 D(1,2,3,9) -179.012 -DE/DX = 0.0 ! ! D19 D(2,3,6,4) -0.3243 -DE/DX = 0.0 ! ! D20 D(2,3,6,7) -153.9737 -DE/DX = 0.0 ! ! D21 D(2,3,6,10) 86.9625 -DE/DX = 0.0 ! ! D22 D(2,3,6,17) 107.9458 -DE/DX = 0.0 ! ! D23 D(2,3,6,19) 138.917 -DE/DX = 0.0 ! ! D24 D(2,3,6,22) 111.6817 -DE/DX = 0.0 ! ! D25 D(2,3,6,23) 134.8948 -DE/DX = 0.0 ! ! D26 D(9,3,6,4) 179.0939 -DE/DX = 0.0 ! ! D27 D(9,3,6,7) 25.4445 -DE/DX = 0.0 ! ! D28 D(9,3,6,10) -93.6193 -DE/DX = 0.0 ! ! D29 D(9,3,6,17) -72.636 -DE/DX = 0.0 ! ! D30 D(9,3,6,19) -41.6648 -DE/DX = 0.0 ! ! D31 D(9,3,6,22) -68.9001 -DE/DX = 0.0 ! ! D32 D(9,3,6,23) -45.687 -DE/DX = 0.0 ! ! D33 D(1,4,6,3) -0.0001 -DE/DX = 0.0 ! ! D34 D(1,4,6,7) 151.7333 -DE/DX = 0.0 ! ! D35 D(1,4,6,10) -81.1767 -DE/DX = 0.0 ! ! D36 D(1,4,6,17) -135.8658 -DE/DX = 0.0 ! ! D37 D(1,4,6,19) -158.3303 -DE/DX = 0.0 ! ! D38 D(1,4,6,22) -106.7225 -DE/DX = 0.0 ! ! D39 D(1,4,6,23) -106.2461 -DE/DX = 0.0 ! ! D40 D(5,4,6,3) -151.7336 -DE/DX = 0.0 ! ! D41 D(5,4,6,7) -0.0002 -DE/DX = 0.0 ! ! D42 D(5,4,6,10) 127.0897 -DE/DX = 0.0 ! ! D43 D(5,4,6,17) 72.4006 -DE/DX = 0.0 ! ! D44 D(5,4,6,19) 49.9361 -DE/DX = 0.0 ! ! D45 D(5,4,6,22) 101.544 -DE/DX = 0.0 ! ! D46 D(5,4,6,23) 102.0204 -DE/DX = 0.0 ! ! D47 D(12,4,6,3) 81.1766 -DE/DX = 0.0 ! ! D48 D(12,4,6,7) -127.0901 -DE/DX = 0.0 ! ! D49 D(12,4,6,10) -0.0001 -DE/DX = 0.0 ! ! D50 D(12,4,6,17) -54.6892 -DE/DX = 0.0 ! ! D51 D(12,4,6,19) -77.1537 -DE/DX = 0.0 ! ! D52 D(12,4,6,22) -25.5458 -DE/DX = 0.0 ! ! D53 D(12,4,6,23) -25.0695 -DE/DX = 0.0 ! ! D54 D(14,4,6,3) 135.8655 -DE/DX = 0.0 ! ! D55 D(14,4,6,7) -72.4011 -DE/DX = 0.0 ! ! D56 D(14,4,6,10) 54.6889 -DE/DX = 0.0 ! ! D57 D(14,4,6,17) -0.0002 -DE/DX = 0.0 ! ! D58 D(14,4,6,19) -22.4647 -DE/DX = 0.0 ! ! D59 D(14,4,6,22) 29.1432 -DE/DX = 0.0 ! ! D60 D(14,4,6,23) 29.6195 -DE/DX = 0.0 ! ! D61 D(15,4,6,3) 158.3299 -DE/DX = 0.0 ! ! D62 D(15,4,6,7) -49.9367 -DE/DX = 0.0 ! ! D63 D(15,4,6,10) 77.1532 -DE/DX = 0.0 ! ! D64 D(15,4,6,17) 22.4641 -DE/DX = 0.0 ! ! D65 D(15,4,6,19) -0.0004 -DE/DX = 0.0 ! ! D66 D(15,4,6,22) 51.6075 -DE/DX = 0.0 ! ! D67 D(15,4,6,23) 52.0838 -DE/DX = 0.0 ! ! D68 D(20,4,6,3) 106.7221 -DE/DX = 0.0 ! ! D69 D(20,4,6,7) -101.5445 -DE/DX = 0.0 ! ! D70 D(20,4,6,10) 25.5455 -DE/DX = 0.0 ! ! D71 D(20,4,6,17) -29.1436 -DE/DX = 0.0 ! ! D72 D(20,4,6,19) -51.6081 -DE/DX = 0.0 ! ! D73 D(20,4,6,22) -0.0003 -DE/DX = 0.0 ! ! D74 D(20,4,6,23) 0.4761 -DE/DX = 0.0 ! ! D75 D(21,4,6,3) 106.2455 -DE/DX = 0.0 ! ! D76 D(21,4,6,7) -102.0211 -DE/DX = 0.0 ! ! D77 D(21,4,6,10) 25.0689 -DE/DX = 0.0 ! ! D78 D(21,4,6,17) -29.6202 -DE/DX = 0.0 ! ! D79 D(21,4,6,19) -52.0847 -DE/DX = 0.0 ! ! D80 D(21,4,6,22) -0.4769 -DE/DX = 0.0 ! ! D81 D(21,4,6,23) -0.0005 -DE/DX = 0.0 ! ! D82 D(1,4,12,10) 107.2071 -DE/DX = 0.0 ! ! D83 D(1,4,12,13) -18.031 -DE/DX = 0.0 ! ! D84 D(5,4,12,10) -132.4335 -DE/DX = 0.0 ! ! D85 D(5,4,12,13) 102.3284 -DE/DX = 0.0 ! ! D86 D(6,4,12,10) 0.0002 -DE/DX = 0.0 ! ! D87 D(6,4,12,13) -125.2379 -DE/DX = 0.0 ! ! D88 D(14,4,12,10) -91.5575 -DE/DX = 0.0 ! ! D89 D(14,4,12,13) 143.2044 -DE/DX = 0.0 ! ! D90 D(15,4,12,10) -99.5684 -DE/DX = 0.0 ! ! D91 D(15,4,12,13) 135.1935 -DE/DX = 0.0 ! ! D92 D(21,4,12,10) -155.4591 -DE/DX = 0.0 ! ! D93 D(21,4,12,13) 79.3029 -DE/DX = 0.0 ! ! D94 D(1,4,14,16) -30.8021 -DE/DX = 0.0 ! ! D95 D(1,4,14,17) 114.7284 -DE/DX = 0.0 ! ! D96 D(6,4,14,16) -145.5302 -DE/DX = 0.0 ! ! D97 D(6,4,14,17) 0.0004 -DE/DX = 0.0 ! ! D98 D(12,4,14,16) -56.5277 -DE/DX = 0.0 ! ! D99 D(12,4,14,17) 89.0029 -DE/DX = 0.0 ! ! D100 D(21,4,14,16) 5.9005 -DE/DX = 0.0 ! ! D101 D(21,4,14,17) 151.4311 -DE/DX = 0.0 ! ! D102 D(4,5,14,20) -55.4765 -DE/DX = 0.0 ! ! D103 D(3,6,10,11) 18.0314 -DE/DX = 0.0 ! ! D104 D(3,6,10,12) -107.2068 -DE/DX = 0.0 ! ! D105 D(4,6,10,11) 125.2384 -DE/DX = 0.0 ! ! D106 D(4,6,10,12) 0.0002 -DE/DX = 0.0 ! ! D107 D(7,6,10,11) -102.3278 -DE/DX = 0.0 ! ! D108 D(7,6,10,12) 132.434 -DE/DX = 0.0 ! ! D109 D(17,6,10,11) -143.2042 -DE/DX = 0.0 ! ! D110 D(17,6,10,12) 91.5576 -DE/DX = 0.0 ! ! D111 D(19,6,10,11) -135.1935 -DE/DX = 0.0 ! ! D112 D(19,6,10,12) 99.5683 -DE/DX = 0.0 ! ! D113 D(23,6,10,11) -79.3028 -DE/DX = 0.0 ! ! D114 D(23,6,10,12) 155.4591 -DE/DX = 0.0 ! ! D115 D(3,6,17,14) -114.7276 -DE/DX = 0.0 ! ! D116 D(3,6,17,18) 30.8048 -DE/DX = 0.0 ! ! D117 D(4,6,17,14) 0.0004 -DE/DX = 0.0 ! ! D118 D(4,6,17,18) 145.5328 -DE/DX = 0.0 ! ! D119 D(10,6,17,14) -89.0024 -DE/DX = 0.0 ! ! D120 D(10,6,17,18) 56.5299 -DE/DX = 0.0 ! ! D121 D(23,6,17,14) -151.4306 -DE/DX = 0.0 ! ! D122 D(23,6,17,18) -5.8982 -DE/DX = 0.0 ! ! D123 D(6,7,17,22) 55.4768 -DE/DX = 0.0 ! ! D124 D(6,10,12,4) -0.0001 -DE/DX = 0.0 ! ! D125 D(6,10,12,13) 123.9236 -DE/DX = 0.0 ! ! D126 D(6,10,12,20) -46.4015 -DE/DX = 0.0 ! ! D127 D(11,10,12,4) -123.9238 -DE/DX = 0.0 ! ! D128 D(11,10,12,13) -0.0001 -DE/DX = 0.0 ! ! D129 D(11,10,12,20) -170.3252 -DE/DX = 0.0 ! ! D130 D(22,10,12,4) 46.4013 -DE/DX = 0.0 ! ! D131 D(22,10,12,13) 170.3249 -DE/DX = 0.0 ! ! D132 D(22,10,12,20) -0.0001 -DE/DX = 0.0 ! ! D133 D(11,10,22,7) 101.5521 -DE/DX = 0.0 ! ! D134 D(11,10,22,17) -156.0385 -DE/DX = 0.0 ! ! D135 D(11,10,22,23) 1.0571 -DE/DX = 0.0 ! ! D136 D(12,10,22,7) -68.7323 -DE/DX = 0.0 ! ! D137 D(12,10,22,17) 33.677 -DE/DX = 0.0 ! ! D138 D(12,10,22,23) -169.2274 -DE/DX = 0.0 ! ! D139 D(10,12,20,5) 68.7321 -DE/DX = 0.0 ! ! D140 D(10,12,20,14) -33.6771 -DE/DX = 0.0 ! ! D141 D(10,12,20,21) 169.2273 -DE/DX = 0.0 ! ! D142 D(13,12,20,5) -101.5524 -DE/DX = 0.0 ! ! D143 D(13,12,20,14) 156.0385 -DE/DX = 0.0 ! ! D144 D(13,12,20,21) -1.0571 -DE/DX = 0.0 ! ! D145 D(4,14,17,6) -0.0002 -DE/DX = 0.0 ! ! D146 D(4,14,17,7) 18.8757 -DE/DX = 0.0 ! ! D147 D(4,14,17,18) -167.0959 -DE/DX = 0.0 ! ! D148 D(4,14,17,19) 76.5418 -DE/DX = 0.0 ! ! D149 D(4,14,17,22) -47.2885 -DE/DX = 0.0 ! ! D150 D(5,14,17,6) -18.8762 -DE/DX = 0.0 ! ! D151 D(5,14,17,7) -0.0003 -DE/DX = 0.0 ! ! D152 D(5,14,17,18) 174.0281 -DE/DX = 0.0 ! ! D153 D(5,14,17,19) 57.6658 -DE/DX = 0.0 ! ! D154 D(5,14,17,22) -66.1645 -DE/DX = 0.0 ! ! D155 D(15,14,17,6) -76.5427 -DE/DX = 0.0 ! ! D156 D(15,14,17,7) -57.6668 -DE/DX = 0.0 ! ! D157 D(15,14,17,18) 116.3616 -DE/DX = 0.0 ! ! D158 D(15,14,17,19) -0.0007 -DE/DX = 0.0 ! ! D159 D(15,14,17,22) -123.831 -DE/DX = 0.0 ! ! D160 D(16,14,17,6) 167.095 -DE/DX = 0.0 ! ! D161 D(16,14,17,7) -174.0292 -DE/DX = 0.0 ! ! D162 D(16,14,17,18) -0.0007 -DE/DX = 0.0 ! ! D163 D(16,14,17,19) -116.363 -DE/DX = 0.0 ! ! D164 D(16,14,17,22) 119.8067 -DE/DX = 0.0 ! ! D165 D(20,14,17,6) 47.2877 -DE/DX = 0.0 ! ! D166 D(20,14,17,7) 66.1636 -DE/DX = 0.0 ! ! D167 D(20,14,17,18) -119.808 -DE/DX = 0.0 ! ! D168 D(20,14,17,19) 123.8297 -DE/DX = 0.0 ! ! D169 D(20,14,17,22) -0.0005 -DE/DX = 0.0 ! ! D170 D(15,14,20,12) 155.9677 -DE/DX = 0.0 ! ! D171 D(15,14,20,21) -46.1144 -DE/DX = 0.0 ! ! D172 D(16,14,20,12) -88.5126 -DE/DX = 0.0 ! ! D173 D(16,14,20,21) 69.4053 -DE/DX = 0.0 ! ! D174 D(17,14,20,12) 32.2123 -DE/DX = 0.0 ! ! D175 D(17,14,20,21) -169.8699 -DE/DX = 0.0 ! ! D176 D(14,17,22,10) -32.2115 -DE/DX = 0.0 ! ! D177 D(14,17,22,23) 169.8707 -DE/DX = 0.0 ! ! D178 D(18,17,22,10) 88.5135 -DE/DX = 0.0 ! ! D179 D(18,17,22,23) -69.4043 -DE/DX = 0.0 ! ! D180 D(19,17,22,10) -155.9668 -DE/DX = 0.0 ! ! 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449,0.04891202||0.00000007,-0.00000083,-0.00000010,0.00000020,-0.00000 034,-0.00000004,0.00000003,0.00000078,-0.00000029,0.00000029,0.0000001 3,-0.00000028,-0.00000007,-0.00000017,0.00000012,-0.00000016,0.0000002 4,0.00000035,-0.00000002,-0.00000004,0.00000004,-0.00000020,0.00000057 ,0.00000010,-0.00000008,-0.00000036,0.00000016,-0.00000019,-0.00000004 ,0.00000015,-0.00000002,-0.00000004,0.00000010,0.00000029,0.,-0.000000 39,-0.00000020,0.00000011,0.00000034,-0.00000063,-0.00000001,0.,0.0000 0003,0.00000006,-0.00000002,0.00000030,0.00000013,0.00000020,-0.000000 28,-0.00000036,0.00000009,0.00000007,-0.00000010,-0.00000007,-0.000000 04,0.00000003,0.00000017,0.00000028,0.00000016,-0.00000019,-0.00000005 ,-0.00000015,0.00000005,0.00000042,0.00000055,-0.00000053,-0.00000006, -0.00000031,0.00000003|||@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 12:19:12 2012.