Entering Link 1 = C:\G09W\l1.exe PID= 612. 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 10-Nov-2011 ****************************************** %chk=H:\Module3\DA_endo_unfreeze_coordinate_AM1.chk ------------------------------------------------------------------ # opt=(calcall,ts,modredundant,noeigen) freq am1 geom=connectivity ------------------------------------------------------------------ 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.28919 1.34895 0.25629 C -0.90607 0.6886 1.45514 C -0.90553 -0.68474 1.45722 C -1.28738 -1.34861 0.25981 C 0.27538 -0.71977 -0.99412 C 0.27558 0.7193 -0.9947 C -2.40402 0.76041 -0.54375 C -2.40397 -0.76368 -0.54046 C 1.4831 -1.14078 -0.23404 O 2.17492 0.00005 0.21518 C 1.48264 1.14066 -0.23375 O 1.97239 2.21768 0.06854 H -0.05917 1.32184 -1.84533 H -0.06035 -1.32266 -1.84413 O 1.97343 -2.21761 0.06792 H -1.14839 2.43901 0.1756 H -2.35425 1.13958 -1.59898 H -2.35697 -1.14752 -1.59406 H -1.14499 -2.43864 0.18181 H -0.50802 -1.26272 2.30437 H -0.50842 1.26937 2.30033 H -3.37494 1.13187 -0.11318 H -3.37375 -1.13323 -0.10557 The following ModRedundant input section has been read: B 4 5 D B 1 6 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4213 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4931 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.4353 calculate D2E/DX2 analytically ! ! R5 R(1,16) 1.1021 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3733 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.7201 calculate D2E/DX2 analytically ! ! R8 R(2,21) 1.0999 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.4214 calculate D2E/DX2 analytically ! ! R10 R(3,5) 2.7212 calculate D2E/DX2 analytically ! ! R11 R(3,20) 1.0999 calculate D2E/DX2 analytically ! ! R12 R(4,5) 2.1 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.4931 calculate D2E/DX2 analytically ! ! R14 R(4,14) 2.4357 calculate D2E/DX2 analytically ! ! R15 R(4,19) 1.1021 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.4391 calculate D2E/DX2 analytically ! ! R17 R(5,8) 2.7178 calculate D2E/DX2 analytically ! ! R18 R(5,9) 1.4878 calculate D2E/DX2 analytically ! ! R19 R(5,14) 1.0949 calculate D2E/DX2 analytically ! ! R20 R(5,19) 2.5209 calculate D2E/DX2 analytically ! ! R21 R(6,7) 2.7176 calculate D2E/DX2 analytically ! ! R22 R(6,11) 1.4878 calculate D2E/DX2 analytically ! ! R23 R(6,13) 1.0948 calculate D2E/DX2 analytically ! ! R24 R(6,16) 2.5209 calculate D2E/DX2 analytically ! ! R25 R(7,8) 1.5241 calculate D2E/DX2 analytically ! ! R26 R(7,17) 1.1224 calculate D2E/DX2 analytically ! ! R27 R(7,22) 1.1252 calculate D2E/DX2 analytically ! ! R28 R(8,18) 1.1223 calculate D2E/DX2 analytically ! ! R29 R(8,23) 1.1252 calculate D2E/DX2 analytically ! ! R30 R(9,10) 1.4078 calculate D2E/DX2 analytically ! ! R31 R(9,15) 1.2211 calculate D2E/DX2 analytically ! ! R32 R(10,11) 1.4078 calculate D2E/DX2 analytically ! ! R33 R(11,12) 1.2212 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 118.0407 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 125.9165 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 119.1347 calculate D2E/DX2 analytically ! ! A4 A(7,1,13) 84.8546 calculate D2E/DX2 analytically ! ! A5 A(7,1,16) 116.4902 calculate D2E/DX2 analytically ! ! A6 A(13,1,16) 83.2983 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.7743 calculate D2E/DX2 analytically ! ! A8 A(1,2,21) 120.0193 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 90.7148 calculate D2E/DX2 analytically ! ! A10 A(3,2,21) 121.7841 calculate D2E/DX2 analytically ! ! A11 A(6,2,21) 121.9422 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 117.7543 calculate D2E/DX2 analytically ! ! A13 A(2,3,5) 90.6695 calculate D2E/DX2 analytically ! ! A14 A(2,3,20) 121.7894 calculate D2E/DX2 analytically ! ! A15 A(4,3,20) 120.0338 calculate D2E/DX2 analytically ! ! A16 A(5,3,20) 122.0216 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 117.9991 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 125.9698 calculate D2E/DX2 analytically ! ! A19 A(3,4,19) 119.1354 calculate D2E/DX2 analytically ! ! A20 A(8,4,14) 84.8127 calculate D2E/DX2 analytically ! ! A21 A(8,4,19) 116.4979 calculate D2E/DX2 analytically ! ! A22 A(14,4,19) 83.3571 calculate D2E/DX2 analytically ! ! A23 A(3,5,6) 89.2867 calculate D2E/DX2 analytically ! ! A24 A(3,5,8) 54.6912 calculate D2E/DX2 analytically ! ! A25 A(3,5,9) 84.0132 calculate D2E/DX2 analytically ! ! A26 A(3,5,14) 124.987 calculate D2E/DX2 analytically ! ! A27 A(3,5,19) 49.0075 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 107.445 calculate D2E/DX2 analytically ! ! A29 A(4,5,9) 102.3742 calculate D2E/DX2 analytically ! ! A30 A(6,5,8) 90.9375 calculate D2E/DX2 analytically ! ! A31 A(6,5,9) 106.4435 calculate D2E/DX2 analytically ! ! A32 A(6,5,14) 123.3934 calculate D2E/DX2 analytically ! ! A33 A(6,5,19) 133.0097 calculate D2E/DX2 analytically ! ! A34 A(8,5,9) 135.2676 calculate D2E/DX2 analytically ! ! A35 A(8,5,14) 79.5363 calculate D2E/DX2 analytically ! ! A36 A(8,5,19) 49.8832 calculate D2E/DX2 analytically ! ! A37 A(9,5,14) 119.3225 calculate D2E/DX2 analytically ! ! A38 A(9,5,19) 91.4964 calculate D2E/DX2 analytically ! ! A39 A(14,5,19) 79.2753 calculate D2E/DX2 analytically ! ! A40 A(1,6,5) 107.427 calculate D2E/DX2 analytically ! ! A41 A(1,6,11) 102.4115 calculate D2E/DX2 analytically ! ! A42 A(2,6,5) 89.329 calculate D2E/DX2 analytically ! ! A43 A(2,6,7) 54.7167 calculate D2E/DX2 analytically ! ! A44 A(2,6,11) 83.9726 calculate D2E/DX2 analytically ! ! A45 A(2,6,13) 124.9691 calculate D2E/DX2 analytically ! ! A46 A(2,6,16) 49.0187 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 90.855 calculate D2E/DX2 analytically ! ! A48 A(5,6,11) 106.4459 calculate D2E/DX2 analytically ! ! A49 A(5,6,13) 123.4089 calculate D2E/DX2 analytically ! ! A50 A(5,6,16) 132.9944 calculate D2E/DX2 analytically ! ! A51 A(7,6,11) 135.3004 calculate D2E/DX2 analytically ! ! A52 A(7,6,13) 79.5788 calculate D2E/DX2 analytically ! ! A53 A(7,6,16) 49.8841 calculate D2E/DX2 analytically ! ! A54 A(11,6,13) 119.3127 calculate D2E/DX2 analytically ! ! A55 A(11,6,16) 91.584 calculate D2E/DX2 analytically ! ! A56 A(13,6,16) 79.1955 calculate D2E/DX2 analytically ! ! A57 A(1,7,8) 113.1413 calculate D2E/DX2 analytically ! ! A58 A(1,7,17) 109.7248 calculate D2E/DX2 analytically ! ! A59 A(1,7,22) 108.0055 calculate D2E/DX2 analytically ! ! A60 A(6,7,8) 89.1521 calculate D2E/DX2 analytically ! ! A61 A(6,7,17) 78.7778 calculate D2E/DX2 analytically ! ! A62 A(6,7,22) 156.8267 calculate D2E/DX2 analytically ! ! A63 A(8,7,17) 109.868 calculate D2E/DX2 analytically ! ! A64 A(8,7,22) 109.2283 calculate D2E/DX2 analytically ! ! A65 A(17,7,22) 106.6485 calculate D2E/DX2 analytically ! ! A66 A(4,8,7) 113.1371 calculate D2E/DX2 analytically ! ! A67 A(4,8,18) 109.7466 calculate D2E/DX2 analytically ! ! A68 A(4,8,23) 107.9815 calculate D2E/DX2 analytically ! ! A69 A(5,8,7) 89.0553 calculate D2E/DX2 analytically ! ! A70 A(5,8,18) 78.9038 calculate D2E/DX2 analytically ! ! A71 A(5,8,23) 156.8467 calculate D2E/DX2 analytically ! ! A72 A(7,8,18) 109.8753 calculate D2E/DX2 analytically ! ! A73 A(7,8,23) 109.2213 calculate D2E/DX2 analytically ! ! A74 A(18,8,23) 106.6543 calculate D2E/DX2 analytically ! ! A75 A(5,9,10) 109.4273 calculate D2E/DX2 analytically ! ! A76 A(5,9,15) 134.5726 calculate D2E/DX2 analytically ! ! A77 A(10,9,15) 115.9999 calculate D2E/DX2 analytically ! ! A78 A(9,10,11) 108.2498 calculate D2E/DX2 analytically ! ! A79 A(6,11,10) 109.4272 calculate D2E/DX2 analytically ! ! A80 A(6,11,12) 134.5683 calculate D2E/DX2 analytically ! ! A81 A(10,11,12) 116.0044 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 38.3845 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,21) -148.9397 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -66.7045 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,21) 105.9713 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -170.5176 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,21) 2.1581 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) -36.6445 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,17) -159.7283 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,22) 84.3867 calculate D2E/DX2 analytically ! ! D10 D(13,1,7,8) 91.6243 calculate D2E/DX2 analytically ! ! D11 D(13,1,7,17) -31.4595 calculate D2E/DX2 analytically ! ! D12 D(13,1,7,22) -147.3445 calculate D2E/DX2 analytically ! ! D13 D(16,1,7,8) 171.4994 calculate D2E/DX2 analytically ! ! D14 D(16,1,7,17) 48.4156 calculate D2E/DX2 analytically ! ! D15 D(16,1,7,22) -67.4694 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0401 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,5) 43.4464 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,20) 172.578 calculate D2E/DX2 analytically ! ! D19 D(6,2,3,4) -43.4354 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,5) -0.0291 calculate D2E/DX2 analytically ! ! D21 D(6,2,3,20) 129.1024 calculate D2E/DX2 analytically ! ! D22 D(21,2,3,4) -172.4986 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,5) -129.0923 calculate D2E/DX2 analytically ! ! D24 D(21,2,3,20) 0.0392 calculate D2E/DX2 analytically ! ! D25 D(3,2,6,5) 0.055 calculate D2E/DX2 analytically ! ! D26 D(3,2,6,7) 91.5774 calculate D2E/DX2 analytically ! ! D27 D(3,2,6,11) -106.56 calculate D2E/DX2 analytically ! ! D28 D(3,2,6,13) 131.6433 calculate D2E/DX2 analytically ! ! D29 D(3,2,6,16) 156.0544 calculate D2E/DX2 analytically ! ! D30 D(21,2,6,5) 128.9969 calculate D2E/DX2 analytically ! ! D31 D(21,2,6,7) -139.4807 calculate D2E/DX2 analytically ! ! D32 D(21,2,6,11) 22.3819 calculate D2E/DX2 analytically ! ! D33 D(21,2,6,13) -99.4149 calculate D2E/DX2 analytically ! ! D34 D(21,2,6,16) -75.0037 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,8) -38.5042 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,14) 66.527 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,19) 170.466 calculate D2E/DX2 analytically ! ! D38 D(20,3,4,8) 148.8215 calculate D2E/DX2 analytically ! ! D39 D(20,3,4,14) -106.1472 calculate D2E/DX2 analytically ! ! D40 D(20,3,4,19) -2.2083 calculate D2E/DX2 analytically ! ! D41 D(2,3,5,6) 0.055 calculate D2E/DX2 analytically ! ! D42 D(2,3,5,8) -91.5994 calculate D2E/DX2 analytically ! ! D43 D(2,3,5,9) 106.6707 calculate D2E/DX2 analytically ! ! D44 D(2,3,5,14) -131.4838 calculate D2E/DX2 analytically ! ! D45 D(2,3,5,19) -156.0951 calculate D2E/DX2 analytically ! ! D46 D(20,3,5,6) -128.8982 calculate D2E/DX2 analytically ! ! D47 D(20,3,5,8) 139.4474 calculate D2E/DX2 analytically ! ! D48 D(20,3,5,9) -22.2826 calculate D2E/DX2 analytically ! ! D49 D(20,3,5,14) 99.5629 calculate D2E/DX2 analytically ! ! D50 D(20,3,5,19) 74.9516 calculate D2E/DX2 analytically ! ! D51 D(3,4,8,7) 36.8527 calculate D2E/DX2 analytically ! ! D52 D(3,4,8,18) 159.9594 calculate D2E/DX2 analytically ! ! D53 D(3,4,8,23) -84.1504 calculate D2E/DX2 analytically ! ! D54 D(14,4,8,7) -91.4405 calculate D2E/DX2 analytically ! ! D55 D(14,4,8,18) 31.6662 calculate D2E/DX2 analytically ! ! D56 D(14,4,8,23) 147.5564 calculate D2E/DX2 analytically ! ! D57 D(19,4,8,7) -171.3589 calculate D2E/DX2 analytically ! ! D58 D(19,4,8,18) -48.2523 calculate D2E/DX2 analytically ! ! D59 D(19,4,8,23) 67.6379 calculate D2E/DX2 analytically ! ! D60 D(3,5,6,1) -25.6325 calculate D2E/DX2 analytically ! ! D61 D(3,5,6,2) -0.0278 calculate D2E/DX2 analytically ! ! D62 D(3,5,6,7) -54.7249 calculate D2E/DX2 analytically ! ! D63 D(3,5,6,11) 83.4869 calculate D2E/DX2 analytically ! ! D64 D(3,5,6,13) -132.786 calculate D2E/DX2 analytically ! ! D65 D(3,5,6,16) -24.8508 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,1) -0.0932 calculate D2E/DX2 analytically ! ! D67 D(4,5,6,2) 25.5115 calculate D2E/DX2 analytically ! ! D68 D(4,5,6,7) -29.1856 calculate D2E/DX2 analytically ! ! D69 D(4,5,6,11) 109.0262 calculate D2E/DX2 analytically ! ! D70 D(4,5,6,13) -107.2467 calculate D2E/DX2 analytically ! ! D71 D(4,5,6,16) 0.6885 calculate D2E/DX2 analytically ! ! D72 D(8,5,6,1) 29.0358 calculate D2E/DX2 analytically ! ! D73 D(8,5,6,2) 54.6405 calculate D2E/DX2 analytically ! ! D74 D(8,5,6,7) -0.0566 calculate D2E/DX2 analytically ! ! D75 D(8,5,6,11) 138.1553 calculate D2E/DX2 analytically ! ! D76 D(8,5,6,13) -78.1177 calculate D2E/DX2 analytically ! ! D77 D(8,5,6,16) 29.8176 calculate D2E/DX2 analytically ! ! D78 D(9,5,6,1) -109.1771 calculate D2E/DX2 analytically ! ! D79 D(9,5,6,2) -83.5724 calculate D2E/DX2 analytically ! ! D80 D(9,5,6,7) -138.2695 calculate D2E/DX2 analytically ! ! D81 D(9,5,6,11) -0.0577 calculate D2E/DX2 analytically ! ! D82 D(9,5,6,13) 143.6694 calculate D2E/DX2 analytically ! ! D83 D(9,5,6,16) -108.3953 calculate D2E/DX2 analytically ! ! D84 D(14,5,6,1) 107.103 calculate D2E/DX2 analytically ! ! D85 D(14,5,6,2) 132.7077 calculate D2E/DX2 analytically ! ! D86 D(14,5,6,7) 78.0106 calculate D2E/DX2 analytically ! ! D87 D(14,5,6,11) -143.7776 calculate D2E/DX2 analytically ! ! D88 D(14,5,6,13) -0.0505 calculate D2E/DX2 analytically ! ! D89 D(14,5,6,16) 107.8847 calculate D2E/DX2 analytically ! ! D90 D(19,5,6,1) -0.964 calculate D2E/DX2 analytically ! ! D91 D(19,5,6,2) 24.6407 calculate D2E/DX2 analytically ! ! D92 D(19,5,6,7) -30.0564 calculate D2E/DX2 analytically ! ! D93 D(19,5,6,11) 108.1554 calculate D2E/DX2 analytically ! ! D94 D(19,5,6,13) -108.1175 calculate D2E/DX2 analytically ! ! D95 D(19,5,6,16) -0.1822 calculate D2E/DX2 analytically ! ! D96 D(3,5,8,7) 88.5624 calculate D2E/DX2 analytically ! ! D97 D(3,5,8,18) -160.9666 calculate D2E/DX2 analytically ! ! D98 D(3,5,8,23) -54.4579 calculate D2E/DX2 analytically ! ! D99 D(6,5,8,7) 0.1009 calculate D2E/DX2 analytically ! ! D100 D(6,5,8,18) 110.5719 calculate D2E/DX2 analytically ! ! D101 D(6,5,8,23) -142.9194 calculate D2E/DX2 analytically ! ! D102 D(9,5,8,7) 114.8583 calculate D2E/DX2 analytically ! ! D103 D(9,5,8,18) -134.6708 calculate D2E/DX2 analytically ! ! D104 D(9,5,8,23) -28.1621 calculate D2E/DX2 analytically ! ! D105 D(14,5,8,7) -123.7301 calculate D2E/DX2 analytically ! ! D106 D(14,5,8,18) -13.2591 calculate D2E/DX2 analytically ! ! D107 D(14,5,8,23) 93.2496 calculate D2E/DX2 analytically ! ! D108 D(19,5,8,7) 151.5396 calculate D2E/DX2 analytically ! ! D109 D(19,5,8,18) -97.9894 calculate D2E/DX2 analytically ! ! D110 D(19,5,8,23) 8.5193 calculate D2E/DX2 analytically ! ! D111 D(3,5,9,10) -86.9485 calculate D2E/DX2 analytically ! ! D112 D(3,5,9,15) 92.9168 calculate D2E/DX2 analytically ! ! D113 D(4,5,9,10) -112.0995 calculate D2E/DX2 analytically ! ! D114 D(4,5,9,15) 67.7658 calculate D2E/DX2 analytically ! ! D115 D(6,5,9,10) 0.5294 calculate D2E/DX2 analytically ! ! D116 D(6,5,9,15) -179.6053 calculate D2E/DX2 analytically ! ! D117 D(8,5,9,10) -108.2637 calculate D2E/DX2 analytically ! ! D118 D(8,5,9,15) 71.6016 calculate D2E/DX2 analytically ! ! D119 D(14,5,9,10) 146.0129 calculate D2E/DX2 analytically ! ! D120 D(14,5,9,15) -34.1218 calculate D2E/DX2 analytically ! ! D121 D(19,5,9,10) -135.456 calculate D2E/DX2 analytically ! ! D122 D(19,5,9,15) 44.4093 calculate D2E/DX2 analytically ! ! D123 D(2,6,7,8) -88.4719 calculate D2E/DX2 analytically ! ! D124 D(2,6,7,17) 161.0743 calculate D2E/DX2 analytically ! ! D125 D(2,6,7,22) 54.89 calculate D2E/DX2 analytically ! ! D126 D(5,6,7,8) 0.1009 calculate D2E/DX2 analytically ! ! D127 D(5,6,7,17) -110.353 calculate D2E/DX2 analytically ! ! D128 D(5,6,7,22) 143.4628 calculate D2E/DX2 analytically ! ! D129 D(11,6,7,8) -114.5834 calculate D2E/DX2 analytically ! ! D130 D(11,6,7,17) 134.9627 calculate D2E/DX2 analytically ! ! D131 D(11,6,7,22) 28.7784 calculate D2E/DX2 analytically ! ! D132 D(13,6,7,8) 123.9607 calculate D2E/DX2 analytically ! ! D133 D(13,6,7,17) 13.5069 calculate D2E/DX2 analytically ! ! D134 D(13,6,7,22) -92.6774 calculate D2E/DX2 analytically ! ! D135 D(16,6,7,8) -151.449 calculate D2E/DX2 analytically ! ! D136 D(16,6,7,17) 98.0971 calculate D2E/DX2 analytically ! ! D137 D(16,6,7,22) -8.0872 calculate D2E/DX2 analytically ! ! D138 D(1,6,11,10) 112.1936 calculate D2E/DX2 analytically ! ! D139 D(1,6,11,12) -67.71 calculate D2E/DX2 analytically ! ! D140 D(2,6,11,10) 87.0783 calculate D2E/DX2 analytically ! ! D141 D(2,6,11,12) -92.8253 calculate D2E/DX2 analytically ! ! D142 D(5,6,11,10) -0.4317 calculate D2E/DX2 analytically ! ! D143 D(5,6,11,12) 179.6648 calculate D2E/DX2 analytically ! ! D144 D(7,6,11,10) 108.2565 calculate D2E/DX2 analytically ! ! D145 D(7,6,11,12) -71.647 calculate D2E/DX2 analytically ! ! D146 D(13,6,11,10) -145.9326 calculate D2E/DX2 analytically ! ! D147 D(13,6,11,12) 34.1639 calculate D2E/DX2 analytically ! ! D148 D(16,6,11,10) 135.5775 calculate D2E/DX2 analytically ! ! D149 D(16,6,11,12) -44.3261 calculate D2E/DX2 analytically ! ! D150 D(1,7,8,4) -0.1203 calculate D2E/DX2 analytically ! ! D151 D(1,7,8,5) -45.3154 calculate D2E/DX2 analytically ! ! D152 D(1,7,8,18) -123.1558 calculate D2E/DX2 analytically ! ! D153 D(1,7,8,23) 120.1787 calculate D2E/DX2 analytically ! ! D154 D(6,7,8,4) 45.1416 calculate D2E/DX2 analytically ! ! D155 D(6,7,8,5) -0.0534 calculate D2E/DX2 analytically ! ! D156 D(6,7,8,18) -77.8938 calculate D2E/DX2 analytically ! ! D157 D(6,7,8,23) 165.4406 calculate D2E/DX2 analytically ! ! D158 D(17,7,8,4) 122.8843 calculate D2E/DX2 analytically ! ! D159 D(17,7,8,5) 77.6892 calculate D2E/DX2 analytically ! ! D160 D(17,7,8,18) -0.1512 calculate D2E/DX2 analytically ! ! D161 D(17,7,8,23) -116.8167 calculate D2E/DX2 analytically ! ! D162 D(22,7,8,4) -120.4574 calculate D2E/DX2 analytically ! ! D163 D(22,7,8,5) -165.6524 calculate D2E/DX2 analytically ! ! D164 D(22,7,8,18) 116.5072 calculate D2E/DX2 analytically ! ! D165 D(22,7,8,23) -0.1584 calculate D2E/DX2 analytically ! ! D166 D(5,9,10,11) -0.805 calculate D2E/DX2 analytically ! ! D167 D(15,9,10,11) 179.3018 calculate D2E/DX2 analytically ! ! D168 D(9,10,11,6) 0.768 calculate D2E/DX2 analytically ! ! D169 D(9,10,11,12) -179.3085 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 -1.289192 1.348954 0.256292 2 6 0 -0.906071 0.688604 1.455145 3 6 0 -0.905529 -0.684737 1.457218 4 6 0 -1.287381 -1.348607 0.259810 5 6 0 0.275385 -0.719769 -0.994117 6 6 0 0.275584 0.719304 -0.994698 7 6 0 -2.404017 0.760408 -0.543753 8 6 0 -2.403968 -0.763685 -0.540460 9 6 0 1.483097 -1.140780 -0.234035 10 8 0 2.174921 0.000053 0.215184 11 6 0 1.482642 1.140657 -0.233746 12 8 0 1.972390 2.217685 0.068539 13 1 0 -0.059170 1.321837 -1.845328 14 1 0 -0.060350 -1.322659 -1.844127 15 8 0 1.973432 -2.217611 0.067925 16 1 0 -1.148395 2.439013 0.175603 17 1 0 -2.354252 1.139575 -1.598977 18 1 0 -2.356966 -1.147525 -1.594064 19 1 0 -1.144994 -2.438644 0.181814 20 1 0 -0.508025 -1.262718 2.304374 21 1 0 -0.508419 1.269372 2.300333 22 1 0 -3.374938 1.131871 -0.113182 23 1 0 -3.373747 -1.133225 -0.105570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421299 0.000000 3 C 2.392764 1.373342 0.000000 4 C 2.697564 2.392582 1.421380 0.000000 5 C 2.879416 3.062390 2.721181 2.100002 0.000000 6 C 2.099991 2.720107 3.062393 2.879740 1.439073 7 C 1.493082 2.498918 2.887524 2.518041 3.094017 8 C 2.518091 2.887087 2.498454 1.493095 2.717842 9 C 3.758295 3.450811 2.962068 2.821812 1.487798 10 O 3.717702 3.391772 3.391277 3.715967 2.364063 11 C 2.822515 2.960178 3.448882 3.756736 2.344530 12 O 3.380513 3.542076 4.316816 4.835404 3.554954 13 H 2.435261 3.465739 3.955942 3.615436 2.237106 14 H 3.613769 3.955453 3.467009 2.435740 1.094856 15 O 4.837416 4.319954 3.545174 3.380073 2.500966 16 H 1.102073 2.181715 3.385164 3.791105 3.656952 17 H 2.149469 3.410024 3.842817 3.283954 3.276890 18 H 3.285782 3.843714 3.410449 2.149719 2.733529 19 H 3.791073 3.384986 2.181786 1.102060 2.520877 20 H 3.409647 2.165015 1.099884 2.189753 3.433448 21 H 2.189531 1.099892 2.164967 3.409447 3.927395 22 H 2.129312 2.958283 3.444445 3.263401 4.186821 23 H 3.261522 3.441557 2.955596 2.129041 3.778442 6 7 8 9 10 6 C 0.000000 7 C 2.717591 0.000000 8 C 3.096060 1.524096 0.000000 9 C 2.344484 4.338213 3.917316 0.000000 10 O 2.364026 4.703275 4.703246 1.407807 0.000000 11 C 1.487810 3.917501 4.338932 2.281437 1.407752 12 O 2.500954 4.653117 5.330286 3.407381 2.231684 13 H 1.094841 2.740001 3.398553 3.322550 3.314210 14 H 2.236960 3.394541 2.739442 2.237790 3.314629 15 O 3.554902 5.329616 4.652490 1.221137 2.231663 16 H 2.520857 2.216253 3.513756 4.461779 4.122441 17 H 2.730901 1.122382 2.178378 4.667798 5.010300 18 H 3.282470 2.178433 1.122329 4.073795 5.012815 19 H 3.657165 3.513618 2.216344 2.960447 4.119490 20 H 3.927637 3.974878 3.454955 3.228461 3.627328 21 H 3.431395 3.455599 3.974485 4.024673 3.627579 22 H 3.778041 1.125196 2.172207 5.364704 5.673603 23 H 4.188082 2.172148 1.125239 4.858549 5.672295 11 12 13 14 15 11 C 0.000000 12 O 1.221154 0.000000 13 H 2.237679 2.931325 0.000000 14 H 3.322962 4.508254 2.644497 0.000000 15 O 3.407323 4.435296 4.507738 2.931408 0.000000 16 H 2.962372 3.130455 2.553165 4.406055 5.607277 17 H 4.072544 4.760542 2.315451 3.374120 5.725218 18 H 4.672134 5.729939 3.382418 2.316819 4.760214 19 H 4.459659 5.604669 4.407895 2.554665 3.128324 20 H 4.022564 4.823342 4.909320 4.173016 3.474357 21 H 3.225283 3.469095 4.170262 4.908761 4.827244 22 H 4.859084 5.459480 3.745762 4.472961 6.313232 23 H 5.363906 6.311901 4.476663 3.746607 5.458784 16 17 18 19 20 16 H 0.000000 17 H 2.508339 0.000000 18 H 4.177992 2.287107 0.000000 19 H 4.877662 4.175784 2.507909 0.000000 20 H 4.317935 4.941227 4.316210 2.508743 0.000000 21 H 2.508408 4.316082 4.942150 4.317723 2.532094 22 H 2.597982 1.802622 2.902572 4.219982 4.449475 23 H 4.218073 2.904352 1.802682 2.598854 3.746593 21 22 23 21 H 0.000000 22 H 3.749785 0.000000 23 H 4.446453 2.265110 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 -1.289192 1.348954 0.256292 2 6 0 -0.906071 0.688604 1.455145 3 6 0 -0.905529 -0.684737 1.457218 4 6 0 -1.287381 -1.348607 0.259810 5 6 0 0.275385 -0.719769 -0.994117 6 6 0 0.275584 0.719304 -0.994698 7 6 0 -2.404017 0.760408 -0.543753 8 6 0 -2.403968 -0.763685 -0.540460 9 6 0 1.483097 -1.140780 -0.234035 10 8 0 2.174921 0.000053 0.215184 11 6 0 1.482642 1.140657 -0.233745 12 8 0 1.972390 2.217685 0.068539 13 1 0 -0.059170 1.321837 -1.845328 14 1 0 -0.060350 -1.322659 -1.844127 15 8 0 1.973432 -2.217611 0.067925 16 1 0 -1.148395 2.439013 0.175603 17 1 0 -2.354252 1.139575 -1.598977 18 1 0 -2.356966 -1.147525 -1.594064 19 1 0 -1.144994 -2.438644 0.181814 20 1 0 -0.508025 -1.262718 2.304374 21 1 0 -0.508419 1.269372 2.300333 22 1 0 -3.374938 1.131871 -0.113181 23 1 0 -3.373747 -1.133225 -0.105570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571873 0.8460897 0.6454070 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 467.5683416893 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) = -0.546849161389E-01 A.U. after 16 cycles Convg = 0.5053D-08 -V/T = 0.9988 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=2.47D-01 Max=3.75D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.78D-02 Max=2.60D-01 LinEq1: Iter= 2 NonCon= 72 RMS=6.97D-03 Max=7.62D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.76D-03 Max=3.01D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.20D-04 Max=5.50D-03 LinEq1: Iter= 5 NonCon= 72 RMS=6.89D-05 Max=7.07D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.04D-05 Max=9.91D-05 LinEq1: Iter= 7 NonCon= 70 RMS=1.78D-06 Max=2.05D-05 LinEq1: Iter= 8 NonCon= 50 RMS=3.24D-07 Max=2.31D-06 LinEq1: Iter= 9 NonCon= 9 RMS=6.20D-08 Max=7.32D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.01D-08 Max=8.88D-08 LinEq1: Iter= 11 NonCon= 0 RMS=1.35D-09 Max=7.23D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.24 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 -- -1.54792 -1.45858 -1.43839 -1.36299 -1.22168 Alpha occ. eigenvalues -- -1.19525 -1.17709 -0.96997 -0.88594 -0.87583 Alpha occ. eigenvalues -- -0.83155 -0.80414 -0.67850 -0.65937 -0.65307 Alpha occ. eigenvalues -- -0.64230 -0.62745 -0.60052 -0.58106 -0.56923 Alpha occ. eigenvalues -- -0.55132 -0.54225 -0.53605 -0.52894 -0.52730 Alpha occ. eigenvalues -- -0.48226 -0.47426 -0.45767 -0.45145 -0.44570 Alpha occ. eigenvalues -- -0.42616 -0.42143 -0.36833 -0.35173 Alpha virt. eigenvalues -- -0.02978 -0.01677 0.02620 0.05896 0.06927 Alpha virt. eigenvalues -- 0.07186 0.09909 0.11013 0.11351 0.11574 Alpha virt. eigenvalues -- 0.11689 0.12606 0.13011 0.13539 0.14145 Alpha virt. eigenvalues -- 0.14378 0.14754 0.14953 0.15117 0.15508 Alpha virt. eigenvalues -- 0.15619 0.15935 0.17025 0.18108 0.18958 Alpha virt. eigenvalues -- 0.19992 0.23151 0.23515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.054774 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151529 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151607 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.054855 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.215012 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.215081 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.144557 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.144561 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.680986 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.258892 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.680991 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.269118 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.836077 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.836100 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.269099 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862709 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.907420 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.907378 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862695 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847013 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847019 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901246 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.901282 Mulliken atomic charges: 1 1 C -0.054774 2 C -0.151529 3 C -0.151607 4 C -0.054855 5 C -0.215012 6 C -0.215081 7 C -0.144557 8 C -0.144561 9 C 0.319014 10 O -0.258892 11 C 0.319009 12 O -0.269118 13 H 0.163923 14 H 0.163900 15 O -0.269099 16 H 0.137291 17 H 0.092580 18 H 0.092622 19 H 0.137305 20 H 0.152987 21 H 0.152981 22 H 0.098754 23 H 0.098718 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082517 2 C 0.001452 3 C 0.001380 4 C 0.082450 5 C -0.051112 6 C -0.051158 7 C 0.046777 8 C 0.046779 9 C 0.319014 10 O -0.258892 11 C 0.319009 12 O -0.269118 15 O -0.269099 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.074687 2 C -0.185277 3 C -0.185460 4 C 0.074634 5 C -0.237281 6 C -0.237432 7 C -0.063699 8 C -0.063631 9 C 1.137736 10 O -0.841628 11 C 1.137503 12 O -0.721611 13 H 0.106161 14 H 0.106157 15 O -0.721764 16 H 0.076677 17 H 0.037884 18 H 0.037959 19 H 0.076632 20 H 0.145863 21 H 0.145799 22 H 0.050081 23 H 0.050005 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.151364 2 C -0.039477 3 C -0.039597 4 C 0.151265 5 C -0.131123 6 C -0.131271 7 C 0.024266 8 C 0.024332 9 C 1.137736 10 O -0.841628 11 C 1.137503 12 O -0.721611 13 H 0.000000 14 H 0.000000 15 O -0.721764 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.1559 Y= 0.0003 Z= -1.7796 Tot= 6.4079 N-N= 4.675683416893D+02 E-N=-8.374737173473D+02 KE=-4.708098156677D+01 Exact polarizability: 104.399 -0.023 118.307 -5.969 -0.015 81.017 Approx polarizability: 71.971 -0.030 109.812 -7.122 -0.016 69.153 Calling FoFJK, ICntrl= 100127 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 0.019753679 -0.007944901 -0.015785406 2 6 -0.000026949 0.000026225 0.000032021 3 6 0.000050856 -0.000019621 -0.000068277 4 6 0.019663402 0.007935351 -0.015770432 5 6 -0.019646965 -0.007906977 0.015781427 6 6 -0.019730229 0.007926721 0.015792270 7 6 0.000019497 0.000009592 -0.000017698 8 6 -0.000001536 -0.000008722 0.000010635 9 6 -0.000044684 -0.000012267 0.000056049 10 8 -0.000040306 -0.000011925 0.000028026 11 6 0.000011567 0.000046947 -0.000023358 12 8 0.000006240 -0.000044910 -0.000018550 13 1 -0.000009364 -0.000004161 -0.000017410 14 1 -0.000010400 -0.000005977 0.000007566 15 8 0.000020874 0.000016582 -0.000029151 16 1 -0.000008312 0.000001826 0.000010044 17 1 -0.000011635 0.000000907 0.000003656 18 1 0.000008315 0.000001831 -0.000005369 19 1 -0.000003705 -0.000003851 0.000001948 20 1 0.000016203 0.000001455 -0.000006686 21 1 -0.000012431 -0.000000405 0.000019551 22 1 -0.000001864 -0.000002160 0.000012469 23 1 -0.000002253 -0.000001561 -0.000013324 ------------------------------------------------------------------- Cartesian Forces: Max 0.019753679 RMS 0.006370163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007843877 RMS 0.001211462 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 --- -0.03078 0.00038 0.00084 0.00236 0.00292 Eigenvalues --- 0.00483 0.00532 0.00767 0.00774 0.00821 Eigenvalues --- 0.00917 0.01246 0.01282 0.01367 0.01380 Eigenvalues --- 0.01589 0.01703 0.01826 0.01952 0.02016 Eigenvalues --- 0.02153 0.02315 0.02380 0.02395 0.02596 Eigenvalues --- 0.03196 0.03348 0.03424 0.03479 0.04849 Eigenvalues --- 0.04940 0.05133 0.05474 0.06052 0.08951 Eigenvalues --- 0.09315 0.10388 0.12427 0.13547 0.19005 Eigenvalues --- 0.21835 0.24685 0.25714 0.25880 0.27501 Eigenvalues --- 0.28248 0.31507 0.31636 0.31708 0.32537 Eigenvalues --- 0.33431 0.33915 0.34500 0.35318 0.35630 Eigenvalues --- 0.37515 0.37895 0.39124 0.40006 0.54408 Eigenvalues --- 0.64725 1.17429 1.18039 Eigenvectors required to have negative eigenvalues: R12 R2 R20 R24 R14 1 -0.34968 -0.34964 -0.21183 -0.21179 -0.17812 R4 R21 R17 R10 R7 1 -0.17794 -0.15870 -0.15869 -0.13461 -0.13448 RFO step: Lambda0=8.679525312D-03 Lambda=-3.04689840D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.02258563 RMS(Int)= 0.00100255 Iteration 2 RMS(Cart)= 0.00071264 RMS(Int)= 0.00063088 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00063088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68587 0.00076 0.00000 -0.04059 -0.04050 2.64536 R2 3.96841 -0.00784 0.00000 0.09710 0.09641 4.06482 R3 2.82152 0.00118 0.00000 -0.00477 -0.00426 2.81726 R4 4.60198 -0.00463 0.00000 -0.03504 -0.03526 4.56672 R5 2.08262 0.00158 0.00000 0.00087 0.00122 2.08384 R6 2.59524 -0.00093 0.00000 0.02934 0.02995 2.62519 R7 5.14026 -0.00435 0.00000 -0.01238 -0.01177 5.12848 R8 2.07850 0.00001 0.00000 0.00145 0.00145 2.07994 R9 2.68602 0.00075 0.00000 -0.04072 -0.04062 2.64540 R10 5.14229 -0.00437 0.00000 -0.01316 -0.01256 5.12973 R11 2.07848 0.00000 0.00000 0.00145 0.00145 2.07993 R12 3.96843 -0.00784 0.00000 0.09729 0.09659 4.06502 R13 2.82154 0.00118 0.00000 -0.00481 -0.00428 2.81726 R14 4.60288 -0.00463 0.00000 -0.03503 -0.03525 4.56763 R15 2.08259 0.00159 0.00000 0.00088 0.00123 2.08382 R16 2.71945 0.00141 0.00000 -0.04466 -0.04505 2.67440 R17 5.13598 -0.00422 0.00000 0.01429 0.01432 5.15030 R18 2.81153 -0.00012 0.00000 -0.00027 -0.00010 2.81143 R19 2.06898 0.00172 0.00000 -0.00331 -0.00257 2.06641 R20 4.76377 -0.00436 0.00000 0.05571 0.05500 4.81877 R21 5.13550 -0.00423 0.00000 0.01423 0.01426 5.14976 R22 2.81155 -0.00011 0.00000 -0.00022 -0.00005 2.81150 R23 2.06895 0.00173 0.00000 -0.00326 -0.00252 2.06643 R24 4.76373 -0.00435 0.00000 0.05572 0.05501 4.81874 R25 2.88012 -0.00082 0.00000 -0.00123 -0.00089 2.87923 R26 2.12099 0.00000 0.00000 -0.00026 -0.00026 2.12074 R27 2.12631 0.00001 0.00000 0.00176 0.00176 2.12808 R28 2.12089 0.00000 0.00000 -0.00021 -0.00021 2.12068 R29 2.12639 0.00000 0.00000 0.00172 0.00172 2.12811 R30 2.66037 0.00027 0.00000 0.00243 0.00197 2.66234 R31 2.30761 -0.00001 0.00000 -0.00046 -0.00046 2.30715 R32 2.66027 0.00028 0.00000 0.00249 0.00203 2.66229 R33 2.30765 -0.00004 0.00000 -0.00050 -0.00050 2.30715 A1 2.06020 -0.00018 0.00000 0.02911 0.02772 2.08792 A2 2.19766 0.00181 0.00000 -0.02921 -0.02973 2.16793 A3 2.07929 -0.00033 0.00000 0.01279 0.01187 2.09116 A4 1.48099 0.00015 0.00000 -0.02714 -0.02634 1.45465 A5 2.03314 -0.00083 0.00000 -0.00134 -0.00291 2.03022 A6 1.45383 0.00042 0.00000 -0.02754 -0.02717 1.42666 A7 2.05555 -0.00047 0.00000 0.00641 0.00599 2.06154 A8 2.09473 0.00059 0.00000 0.00928 0.01095 2.10569 A9 1.58327 0.00023 0.00000 -0.00744 -0.00755 1.57572 A10 2.12553 -0.00021 0.00000 -0.01946 -0.02118 2.10435 A11 2.12829 0.00054 0.00000 -0.04274 -0.04371 2.08459 A12 2.05520 -0.00045 0.00000 0.00664 0.00619 2.06139 A13 1.58248 0.00025 0.00000 -0.00690 -0.00701 1.57547 A14 2.12563 -0.00022 0.00000 -0.01951 -0.02125 2.10438 A15 2.09498 0.00059 0.00000 0.00912 0.01084 2.10582 A16 2.12968 0.00052 0.00000 -0.04343 -0.04440 2.08528 A17 2.05947 -0.00017 0.00000 0.02941 0.02800 2.08747 A18 2.19859 0.00180 0.00000 -0.02962 -0.03014 2.16844 A19 2.07931 -0.00033 0.00000 0.01285 0.01192 2.09122 A20 1.48026 0.00015 0.00000 -0.02708 -0.02628 1.45398 A21 2.03327 -0.00084 0.00000 -0.00131 -0.00291 2.03037 A22 1.45486 0.00041 0.00000 -0.02775 -0.02738 1.42748 A23 1.55835 -0.00024 0.00000 0.00719 0.00731 1.56566 A24 0.95454 0.00117 0.00000 0.00053 -0.00003 0.95451 A25 1.46631 -0.00065 0.00000 -0.03700 -0.03680 1.42950 A26 2.18144 0.00143 0.00000 -0.07256 -0.07197 2.10946 A27 0.85534 0.00116 0.00000 -0.00734 -0.00760 0.84774 A28 1.87527 0.00011 0.00000 0.00117 0.00101 1.87628 A29 1.78677 -0.00026 0.00000 -0.03666 -0.03672 1.75005 A30 1.58716 -0.00021 0.00000 0.00414 0.00420 1.59136 A31 1.85779 -0.00006 0.00000 0.00803 0.00784 1.86563 A32 2.15362 -0.00049 0.00000 0.03824 0.03682 2.19044 A33 2.32146 0.00084 0.00000 -0.00267 -0.00273 2.31873 A34 2.36087 0.00049 0.00000 -0.03719 -0.03744 2.32343 A35 1.38817 0.00026 0.00000 -0.05536 -0.05425 1.33392 A36 0.87063 0.00109 0.00000 -0.00708 -0.00729 0.86334 A37 2.08257 0.00006 0.00000 0.02130 0.01671 2.09928 A38 1.59691 -0.00040 0.00000 -0.02681 -0.02683 1.57008 A39 1.38361 0.00033 0.00000 -0.06771 -0.06680 1.31681 A40 1.87496 0.00012 0.00000 0.00118 0.00102 1.87597 A41 1.78742 -0.00025 0.00000 -0.03627 -0.03633 1.75109 A42 1.55909 -0.00024 0.00000 0.00714 0.00725 1.56634 A43 0.95499 0.00118 0.00000 0.00039 -0.00017 0.95482 A44 1.46560 -0.00064 0.00000 -0.03640 -0.03620 1.42939 A45 2.18112 0.00143 0.00000 -0.07260 -0.07201 2.10911 A46 0.85554 0.00116 0.00000 -0.00743 -0.00768 0.84786 A47 1.58572 -0.00021 0.00000 0.00423 0.00429 1.59001 A48 1.85783 -0.00006 0.00000 0.00794 0.00776 1.86559 A49 2.15389 -0.00049 0.00000 0.03807 0.03665 2.19054 A50 2.32119 0.00084 0.00000 -0.00268 -0.00274 2.31845 A51 2.36144 0.00050 0.00000 -0.03678 -0.03702 2.32441 A52 1.38891 0.00027 0.00000 -0.05539 -0.05430 1.33461 A53 0.87064 0.00109 0.00000 -0.00708 -0.00728 0.86336 A54 2.08240 0.00005 0.00000 0.02124 0.01669 2.09909 A55 1.59844 -0.00040 0.00000 -0.02655 -0.02658 1.57187 A56 1.38222 0.00034 0.00000 -0.06751 -0.06660 1.31562 A57 1.97469 -0.00048 0.00000 0.00529 0.00480 1.97949 A58 1.91506 -0.00034 0.00000 0.00495 0.00522 1.92028 A59 1.88505 0.00084 0.00000 -0.00750 -0.00735 1.87771 A60 1.55600 0.00021 0.00000 -0.00422 -0.00427 1.55172 A61 1.37493 0.00056 0.00000 -0.01513 -0.01488 1.36005 A62 2.73714 -0.00066 0.00000 0.01977 0.01963 2.75678 A63 1.91756 0.00006 0.00000 0.00314 0.00312 1.92067 A64 1.90639 0.00028 0.00000 -0.00500 -0.00521 1.90118 A65 1.86137 -0.00035 0.00000 -0.00153 -0.00128 1.86009 A66 1.97462 -0.00049 0.00000 0.00530 0.00481 1.97942 A67 1.91544 -0.00033 0.00000 0.00478 0.00505 1.92049 A68 1.88463 0.00084 0.00000 -0.00735 -0.00718 1.87745 A69 1.55431 0.00020 0.00000 -0.00415 -0.00421 1.55009 A70 1.37713 0.00056 0.00000 -0.01547 -0.01522 1.36191 A71 2.73749 -0.00065 0.00000 0.01997 0.01984 2.75733 A72 1.91769 0.00006 0.00000 0.00310 0.00307 1.92076 A73 1.90627 0.00029 0.00000 -0.00501 -0.00523 1.90104 A74 1.86147 -0.00034 0.00000 -0.00147 -0.00121 1.86026 A75 1.90987 -0.00013 0.00000 -0.00610 -0.00575 1.90412 A76 2.34874 0.00007 0.00000 0.00350 0.00332 2.35205 A77 2.02458 0.00005 0.00000 0.00261 0.00243 2.02701 A78 1.88932 0.00037 0.00000 -0.00368 -0.00403 1.88528 A79 1.90986 -0.00013 0.00000 -0.00608 -0.00574 1.90413 A80 2.34866 0.00008 0.00000 0.00354 0.00337 2.35203 A81 2.02466 0.00005 0.00000 0.00255 0.00237 2.02703 D1 0.66994 0.00190 0.00000 -0.06376 -0.06442 0.60552 D2 -2.59949 0.00116 0.00000 -0.09776 -0.09882 -2.69831 D3 -1.16421 0.00049 0.00000 -0.02881 -0.02852 -1.19274 D4 1.84955 -0.00025 0.00000 -0.06280 -0.06293 1.78662 D5 -2.97609 -0.00118 0.00000 0.02169 0.02197 -2.95413 D6 0.03767 -0.00192 0.00000 -0.01230 -0.01244 0.02523 D7 -0.63957 -0.00180 0.00000 0.06108 0.06175 -0.57781 D8 -2.78778 -0.00129 0.00000 0.04959 0.05031 -2.73747 D9 1.47283 -0.00117 0.00000 0.05294 0.05314 1.52597 D10 1.59915 0.00036 0.00000 0.01922 0.01857 1.61772 D11 -0.54907 0.00087 0.00000 0.00773 0.00713 -0.54194 D12 -2.57165 0.00099 0.00000 0.01107 0.00996 -2.56168 D13 2.99323 0.00105 0.00000 -0.02589 -0.02557 2.96766 D14 0.84501 0.00156 0.00000 -0.03738 -0.03701 0.80800 D15 -1.17756 0.00169 0.00000 -0.03403 -0.03418 -1.21174 D16 0.00070 -0.00002 0.00000 -0.00072 -0.00072 -0.00002 D17 0.75828 -0.00146 0.00000 0.03866 0.03879 0.79708 D18 3.01205 -0.00070 0.00000 -0.03290 -0.03243 2.97962 D19 -0.75809 0.00145 0.00000 -0.03943 -0.03956 -0.79765 D20 -0.00051 0.00000 0.00000 -0.00005 -0.00004 -0.00055 D21 2.25326 0.00077 0.00000 -0.07161 -0.07127 2.18199 D22 -3.01067 0.00068 0.00000 0.03164 0.03116 -2.97951 D23 -2.25309 -0.00077 0.00000 0.07102 0.07067 -2.18241 D24 0.00068 -0.00001 0.00000 -0.00054 -0.00055 0.00013 D25 0.00096 0.00000 0.00000 0.00010 0.00010 0.00106 D26 1.59833 -0.00012 0.00000 0.00022 0.00022 1.59855 D27 -1.85982 0.00001 0.00000 -0.00866 -0.00844 -1.86826 D28 2.29761 -0.00002 0.00000 0.01463 0.01365 2.31126 D29 2.72366 0.00022 0.00000 -0.00702 -0.00692 2.71674 D30 2.25142 0.00020 0.00000 -0.05322 -0.05248 2.19894 D31 -2.43440 0.00008 0.00000 -0.05311 -0.05236 -2.48676 D32 0.39064 0.00020 0.00000 -0.06199 -0.06102 0.32962 D33 -1.73512 0.00018 0.00000 -0.03869 -0.03893 -1.77405 D34 -1.30906 0.00041 0.00000 -0.06034 -0.05950 -1.36856 D35 -0.67203 -0.00187 0.00000 0.06488 0.06556 -0.60647 D36 1.16112 -0.00047 0.00000 0.03002 0.02973 1.19084 D37 2.97519 0.00119 0.00000 -0.02111 -0.02139 2.95380 D38 2.59743 -0.00115 0.00000 0.09870 0.09979 2.69721 D39 -1.85262 0.00026 0.00000 0.06384 0.06396 -1.78866 D40 -0.03854 0.00192 0.00000 0.01271 0.01284 -0.02570 D41 0.00096 0.00000 0.00000 0.00010 0.00010 0.00106 D42 -1.59871 0.00012 0.00000 0.00014 0.00013 -1.59858 D43 1.86175 0.00000 0.00000 0.00901 0.00876 1.87052 D44 -2.29483 0.00002 0.00000 -0.01482 -0.01382 -2.30865 D45 -2.72437 -0.00022 0.00000 0.00750 0.00739 -2.71698 D46 -2.24970 -0.00020 0.00000 0.05349 0.05273 -2.19696 D47 2.43382 -0.00008 0.00000 0.05352 0.05277 2.48658 D48 -0.38890 -0.00020 0.00000 0.06239 0.06140 -0.32750 D49 1.73770 -0.00018 0.00000 0.03856 0.03881 1.77651 D50 1.30815 -0.00042 0.00000 0.06088 0.06003 1.36818 D51 0.64320 0.00180 0.00000 -0.06167 -0.06236 0.58084 D52 2.79182 0.00128 0.00000 -0.05036 -0.05109 2.74073 D53 -1.46870 0.00116 0.00000 -0.05364 -0.05384 -1.52254 D54 -1.59594 -0.00035 0.00000 -0.01948 -0.01883 -1.61477 D55 0.55268 -0.00087 0.00000 -0.00816 -0.00756 0.54511 D56 2.57534 -0.00099 0.00000 -0.01144 -0.01031 2.56503 D57 -2.99078 -0.00105 0.00000 0.02585 0.02552 -2.96526 D58 -0.84216 -0.00156 0.00000 0.03717 0.03679 -0.80537 D59 1.18050 -0.00168 0.00000 0.03388 0.03404 1.21454 D60 -0.44737 -0.00048 0.00000 0.00075 0.00118 -0.44619 D61 -0.00048 0.00000 0.00000 -0.00006 -0.00006 -0.00054 D62 -0.95513 -0.00117 0.00000 -0.00054 0.00001 -0.95512 D63 1.45712 -0.00074 0.00000 -0.03628 -0.03606 1.42106 D64 -2.31755 -0.00142 0.00000 0.06807 0.06897 -2.24858 D65 -0.43373 -0.00060 0.00000 -0.00332 -0.00300 -0.43673 D66 -0.00163 0.00000 0.00000 0.00016 0.00015 -0.00147 D67 0.44526 0.00048 0.00000 -0.00065 -0.00108 0.44418 D68 -0.50939 -0.00069 0.00000 -0.00113 -0.00102 -0.51040 D69 1.90287 -0.00026 0.00000 -0.03687 -0.03709 1.86578 D70 -1.87181 -0.00094 0.00000 0.06748 0.06795 -1.80386 D71 0.01202 -0.00012 0.00000 -0.00391 -0.00403 0.00799 D72 0.50677 0.00070 0.00000 0.00138 0.00126 0.50803 D73 0.95366 0.00117 0.00000 0.00057 0.00003 0.95368 D74 -0.00099 0.00000 0.00000 0.00009 0.00009 -0.00090 D75 2.41126 0.00043 0.00000 -0.03565 -0.03598 2.37529 D76 -1.36341 -0.00024 0.00000 0.06870 0.06906 -1.29435 D77 0.52041 0.00058 0.00000 -0.00269 -0.00292 0.51750 D78 -1.90550 0.00027 0.00000 0.03759 0.03780 -1.86770 D79 -1.45861 0.00075 0.00000 0.03678 0.03657 -1.42205 D80 -2.41326 -0.00043 0.00000 0.03630 0.03663 -2.37662 D81 -0.00101 0.00001 0.00000 0.00056 0.00056 -0.00044 D82 2.50750 -0.00067 0.00000 0.10491 0.10560 2.61310 D83 -1.89186 0.00015 0.00000 0.03352 0.03362 -1.85823 D84 1.86930 0.00094 0.00000 -0.06718 -0.06766 1.80164 D85 2.31619 0.00141 0.00000 -0.06799 -0.06890 2.24729 D86 1.36154 0.00024 0.00000 -0.06847 -0.06883 1.29271 D87 -2.50939 0.00068 0.00000 -0.10421 -0.10490 -2.61429 D88 -0.00088 0.00000 0.00000 0.00014 0.00014 -0.00075 D89 1.88294 0.00082 0.00000 -0.07125 -0.07184 1.81110 D90 -0.01683 0.00012 0.00000 0.00436 0.00447 -0.01235 D91 0.43006 0.00060 0.00000 0.00355 0.00324 0.43330 D92 -0.52458 -0.00058 0.00000 0.00307 0.00330 -0.52128 D93 1.88767 -0.00014 0.00000 -0.03266 -0.03277 1.85490 D94 -1.88701 -0.00082 0.00000 0.07168 0.07227 -1.81474 D95 -0.00318 0.00000 0.00000 0.00029 0.00029 -0.00289 D96 1.54571 -0.00011 0.00000 0.00574 0.00582 1.55153 D97 -2.80940 -0.00014 0.00000 0.01121 0.01140 -2.79800 D98 -0.95047 -0.00002 0.00000 -0.01969 -0.01980 -0.97027 D99 0.00176 0.00000 0.00000 -0.00016 -0.00016 0.00160 D100 1.92984 -0.00003 0.00000 0.00531 0.00541 1.93526 D101 -2.49441 0.00009 0.00000 -0.02559 -0.02578 -2.52020 D102 2.00465 -0.00008 0.00000 -0.00146 -0.00161 2.00305 D103 -2.35045 -0.00011 0.00000 0.00401 0.00397 -2.34648 D104 -0.49152 0.00001 0.00000 -0.02689 -0.02723 -0.51875 D105 -2.15950 0.00048 0.00000 -0.04413 -0.04396 -2.20346 D106 -0.23142 0.00045 0.00000 -0.03867 -0.03839 -0.26981 D107 1.62751 0.00057 0.00000 -0.06956 -0.06959 1.55793 D108 2.64487 0.00038 0.00000 -0.00196 -0.00188 2.64299 D109 -1.71024 0.00035 0.00000 0.00351 0.00370 -1.70654 D110 0.14869 0.00047 0.00000 -0.02738 -0.02750 0.12119 D111 -1.51754 0.00054 0.00000 -0.00005 -0.00004 -1.51758 D112 1.62170 0.00060 0.00000 0.00487 0.00483 1.62654 D113 -1.95650 0.00010 0.00000 0.00634 0.00647 -1.95003 D114 1.18274 0.00016 0.00000 0.01126 0.01134 1.19408 D115 0.00924 0.00010 0.00000 -0.00455 -0.00466 0.00458 D116 -3.13470 0.00016 0.00000 0.00037 0.00021 -3.13449 D117 -1.88956 0.00017 0.00000 0.00398 0.00409 -1.88547 D118 1.24968 0.00023 0.00000 0.00889 0.00896 1.25865 D119 2.54841 -0.00077 0.00000 0.10271 0.10311 2.65151 D120 -0.59554 -0.00071 0.00000 0.10763 0.10798 -0.48756 D121 -2.36415 -0.00062 0.00000 0.00774 0.00762 -2.35654 D122 0.77509 -0.00056 0.00000 0.01266 0.01249 0.78758 D123 -1.54413 0.00011 0.00000 -0.00593 -0.00601 -1.55013 D124 2.81128 0.00014 0.00000 -0.01142 -0.01160 2.79968 D125 0.95801 0.00001 0.00000 0.01916 0.01927 0.97728 D126 0.00176 0.00000 0.00000 -0.00016 -0.00016 0.00160 D127 -1.92602 0.00003 0.00000 -0.00565 -0.00575 -1.93177 D128 2.50390 -0.00009 0.00000 0.02493 0.02512 2.52902 D129 -1.99986 0.00008 0.00000 0.00088 0.00103 -1.99883 D130 2.35554 0.00011 0.00000 -0.00460 -0.00456 2.35099 D131 0.50228 -0.00001 0.00000 0.02598 0.02631 0.52859 D132 2.16352 -0.00048 0.00000 0.04370 0.04353 2.20705 D133 0.23574 -0.00045 0.00000 0.03821 0.03794 0.27368 D134 -1.61753 -0.00058 0.00000 0.06879 0.06881 -1.54872 D135 -2.64328 -0.00038 0.00000 0.00180 0.00172 -2.64156 D136 1.71212 -0.00035 0.00000 -0.00368 -0.00386 1.70825 D137 -0.14115 -0.00047 0.00000 0.02690 0.02701 -0.11414 D138 1.95815 -0.00011 0.00000 -0.00716 -0.00729 1.95086 D139 -1.18176 -0.00016 0.00000 -0.01152 -0.01161 -1.19337 D140 1.51980 -0.00055 0.00000 -0.00077 -0.00078 1.51902 D141 -1.62011 -0.00059 0.00000 -0.00513 -0.00510 -1.62521 D142 -0.00753 -0.00012 0.00000 0.00360 0.00371 -0.00383 D143 3.13574 -0.00016 0.00000 -0.00077 -0.00061 3.13513 D144 1.88943 -0.00018 0.00000 -0.00456 -0.00468 1.88475 D145 -1.25048 -0.00023 0.00000 -0.00892 -0.00900 -1.25948 D146 -2.54700 0.00076 0.00000 -0.10319 -0.10358 -2.65058 D147 0.59627 0.00072 0.00000 -0.10755 -0.10790 0.48837 D148 2.36627 0.00060 0.00000 -0.00866 -0.00853 2.35774 D149 -0.77364 0.00056 0.00000 -0.01302 -0.01285 -0.78649 D150 -0.00210 0.00000 0.00000 0.00020 0.00020 -0.00190 D151 -0.79090 0.00140 0.00000 -0.03043 -0.03033 -0.82123 D152 -2.14947 0.00074 0.00000 -0.01206 -0.01217 -2.16164 D153 2.09751 0.00095 0.00000 -0.00916 -0.00943 2.08809 D154 0.78787 -0.00140 0.00000 0.03073 0.03063 0.81850 D155 -0.00093 0.00000 0.00000 0.00010 0.00010 -0.00083 D156 -1.35950 -0.00067 0.00000 0.01847 0.01826 -1.34124 D157 2.88748 -0.00045 0.00000 0.02138 0.02100 2.90849 D158 2.14474 -0.00073 0.00000 0.01271 0.01281 2.15755 D159 1.35593 0.00067 0.00000 -0.01792 -0.01772 1.33822 D160 -0.00264 0.00001 0.00000 0.00045 0.00045 -0.00219 D161 -2.03884 0.00022 0.00000 0.00336 0.00319 -2.03565 D162 -2.10238 -0.00095 0.00000 0.00976 0.01002 -2.09235 D163 -2.89118 0.00045 0.00000 -0.02087 -0.02050 -2.91168 D164 2.03343 -0.00021 0.00000 -0.00250 -0.00234 2.03109 D165 -0.00276 0.00000 0.00000 0.00040 0.00040 -0.00236 D166 -0.01405 -0.00018 0.00000 0.00692 0.00707 -0.00698 D167 3.12941 -0.00023 0.00000 0.00302 0.00321 3.13262 D168 0.01340 0.00019 0.00000 -0.00655 -0.00670 0.00670 D169 -3.12952 0.00022 0.00000 -0.00309 -0.00328 -3.13280 Item Value Threshold Converged? Maximum Force 0.007844 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.168898 0.001800 NO RMS Displacement 0.022564 0.001200 NO Predicted change in Energy= 3.350536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.310998 1.354391 0.275171 2 6 0 -0.885439 0.696459 1.435193 3 6 0 -0.884523 -0.692730 1.437008 4 6 0 -1.309279 -1.354084 0.278617 5 6 0 0.285326 -0.707837 -1.012468 6 6 0 0.285458 0.707396 -1.013073 7 6 0 -2.399841 0.760192 -0.551822 8 6 0 -2.399776 -0.763427 -0.548732 9 6 0 1.464312 -1.139922 -0.214548 10 8 0 2.146710 0.000116 0.253964 11 6 0 1.464216 1.139894 -0.214969 12 8 0 1.940025 2.219241 0.099978 13 1 0 -0.099622 1.342227 -1.815854 14 1 0 -0.100498 -1.343184 -1.814473 15 8 0 1.940357 -2.219093 0.100646 16 1 0 -1.158274 2.441813 0.174268 17 1 0 -2.334955 1.142748 -1.604854 18 1 0 -2.337169 -1.150326 -1.600282 19 1 0 -1.154928 -2.441497 0.180217 20 1 0 -0.418648 -1.251159 2.263175 21 1 0 -0.420180 1.257636 2.259852 22 1 0 -3.380625 1.126317 -0.136875 23 1 0 -3.379610 -1.127798 -0.129958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399867 0.000000 3 C 2.392165 1.389191 0.000000 4 C 2.708477 2.392078 1.399884 0.000000 5 C 2.908444 3.055124 2.714537 2.151116 0.000000 6 C 2.151011 2.713877 3.054850 2.908840 1.415233 7 C 1.490827 2.499141 2.891819 2.519746 3.094741 8 C 2.519803 2.891444 2.498830 1.490828 2.725420 9 C 3.763478 3.408118 2.905967 2.825223 1.487745 10 O 3.713523 3.327780 3.326861 3.711916 2.360042 11 C 2.826316 2.905262 3.406481 3.762422 2.332359 12 O 3.368652 3.476336 4.271452 4.833067 3.541659 13 H 2.416602 3.406440 3.916406 3.622177 2.235257 14 H 3.620612 3.916198 3.407333 2.417084 1.093498 15 O 4.834413 4.273942 3.477872 3.367498 2.502408 16 H 1.102721 2.170398 3.390400 3.800332 3.662324 17 H 2.151226 3.397375 3.837402 3.291450 3.262124 18 H 3.293016 3.838261 3.397750 2.151357 2.723747 19 H 3.800281 3.390333 2.170444 1.102712 2.549982 20 H 3.396666 2.167179 1.100652 2.177679 3.394203 21 H 2.177585 1.100657 2.167167 3.396596 3.881868 22 H 2.122535 2.980290 3.466492 3.258143 4.191656 23 H 3.256462 3.463885 2.978275 2.122360 3.793013 6 7 8 9 10 6 C 0.000000 7 C 2.725137 0.000000 8 C 3.096679 1.523622 0.000000 9 C 2.332364 4.319244 3.896743 0.000000 10 O 2.360060 4.679543 4.679514 1.408848 0.000000 11 C 1.487781 3.897252 4.320239 2.279815 1.408826 12 O 2.502428 4.624727 5.305753 3.407228 2.234043 13 H 1.093506 2.688410 3.366019 3.342324 3.336377 14 H 2.235192 3.362359 2.687917 2.247155 3.336589 15 O 3.541666 5.304636 4.623571 1.220891 2.234049 16 H 2.549969 2.212814 3.512495 4.456227 4.109885 17 H 2.721452 1.122246 2.180160 4.645208 4.984589 18 H 3.267127 2.180201 1.122216 4.046187 4.986673 19 H 3.662538 3.512336 2.212901 2.951332 4.107033 20 H 3.881430 3.986836 3.474129 3.114004 3.490512 21 H 3.393041 3.474481 3.986432 3.927117 3.491972 22 H 3.792543 1.126129 2.168600 5.349326 5.654424 23 H 4.192918 2.168507 1.126150 4.844677 5.653300 11 12 13 14 15 11 C 0.000000 12 O 1.220892 0.000000 13 H 2.247078 2.932529 0.000000 14 H 3.342517 4.529871 2.685411 0.000000 15 O 3.407215 4.438334 4.529623 2.932573 0.000000 16 H 2.953633 3.107171 2.508071 4.404564 5.597408 17 H 4.045428 4.726599 2.254113 3.349118 5.699911 18 H 4.649164 5.704319 3.356472 2.255165 4.725742 19 H 4.454486 5.595324 4.406193 2.509363 3.104285 20 H 3.924730 4.720851 4.844162 4.091076 3.343401 21 H 3.112804 3.340706 4.089168 4.844232 4.724611 22 H 4.845489 5.436902 3.691960 4.435313 6.289756 23 H 5.349047 6.289202 4.438648 3.692772 5.435637 16 17 18 19 20 16 H 0.000000 17 H 2.497484 0.000000 18 H 4.176396 2.293079 0.000000 19 H 4.883315 4.174416 2.496997 0.000000 20 H 4.306810 4.936058 4.314764 2.509527 0.000000 21 H 2.509326 4.314570 4.936979 4.306776 2.508797 22 H 2.601189 1.802404 2.900598 4.217057 4.492876 23 H 4.215330 2.902068 1.802511 2.602158 3.809147 21 22 23 21 H 0.000000 22 H 3.811269 0.000000 23 H 4.489956 2.254126 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 1.299050 -1.354502 0.288334 2 6 0 0.856221 -0.696188 1.441657 3 6 0 0.855491 0.693002 1.443079 4 6 0 1.297693 1.353974 0.291016 5 6 0 -0.277445 0.707610 -1.023691 6 6 0 -0.277785 -0.707623 -1.023911 7 6 0 2.400277 -0.760692 -0.522378 8 6 0 2.400400 0.762928 -0.519705 9 6 0 -1.468214 1.140089 -0.243680 10 8 0 -2.157743 0.000282 0.214843 11 6 0 -1.468460 -1.139726 -0.243479 12 8 0 -1.949109 -2.218916 0.064582 13 1 0 0.119208 -1.342732 -1.820647 14 1 0 0.120474 1.342679 -1.819985 15 8 0 -1.948772 2.219418 0.064036 16 1 0 1.147691 -2.441929 0.185446 17 1 0 2.351151 -1.143527 -1.576161 18 1 0 2.353647 1.149547 -1.572182 19 1 0 1.145004 2.441383 0.190014 20 1 0 0.377348 1.251727 2.262005 21 1 0 0.378547 -1.257069 2.259389 22 1 0 3.374665 -1.126849 -0.092651 23 1 0 3.373891 1.127267 -0.086364 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567342 0.8569919 0.6511171 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 468.4856445472 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 read-write file. 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) = -0.515736498518E-01 A.U. after 19 cycles Convg = 0.5687D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=4.09D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.87D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.64D-03 Max=8.12D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.90D-03 Max=3.05D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.74D-04 Max=4.99D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.23D-05 Max=5.67D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.13D-05 Max=1.37D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.42D-06 Max=2.52D-05 LinEq1: Iter= 8 NonCon= 53 RMS=3.89D-07 Max=2.81D-06 LinEq1: Iter= 9 NonCon= 15 RMS=6.63D-08 Max=8.30D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.08D-08 Max=1.03D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=7.19D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 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 0.004912731 -0.001281779 -0.003586671 2 6 -0.000267237 0.002669974 -0.000558457 3 6 -0.000245344 -0.002665633 -0.000570886 4 6 0.004879284 0.001277001 -0.003586663 5 6 -0.004722489 -0.001554401 0.003078572 6 6 -0.004741951 0.001557026 0.003071648 7 6 -0.000053722 -0.000299723 0.000415700 8 6 -0.000055107 0.000315535 0.000435471 9 6 0.000493600 -0.000370230 0.000656168 10 8 0.000075691 -0.000002570 0.000103547 11 6 0.000498709 0.000376643 0.000639273 12 8 0.000013119 -0.000168071 -0.000234859 13 1 -0.000282665 -0.000032304 0.000347790 14 1 -0.000283356 0.000026578 0.000355452 15 8 0.000013205 0.000164689 -0.000234044 16 1 -0.000132271 -0.000274141 0.000166118 17 1 -0.000018861 -0.000083923 0.000000538 18 1 -0.000011479 0.000087163 -0.000000708 19 1 -0.000131890 0.000272962 0.000162503 20 1 -0.000059509 -0.000252214 -0.000168426 21 1 -0.000072445 0.000251000 -0.000158372 22 1 0.000097102 0.000228012 -0.000157409 23 1 0.000094887 -0.000241593 -0.000176283 ------------------------------------------------------------------- Cartesian Forces: Max 0.004912731 RMS 0.001541108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002146904 RMS 0.000319836 Search for a saddle point. Step number 2 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 0 Eigenvalues --- -0.03411 0.00036 0.00155 0.00271 0.00441 Eigenvalues --- 0.00476 0.00552 0.00736 0.00777 0.00830 Eigenvalues --- 0.00922 0.01173 0.01218 0.01323 0.01366 Eigenvalues --- 0.01594 0.01625 0.01722 0.01942 0.01983 Eigenvalues --- 0.02128 0.02238 0.02396 0.02406 0.02571 Eigenvalues --- 0.03185 0.03314 0.03360 0.03452 0.04928 Eigenvalues --- 0.05036 0.05099 0.05506 0.06022 0.09072 Eigenvalues --- 0.09357 0.10406 0.13023 0.13294 0.19150 Eigenvalues --- 0.22150 0.24831 0.25978 0.26562 0.28387 Eigenvalues --- 0.28740 0.31558 0.31602 0.31840 0.32299 Eigenvalues --- 0.34039 0.34275 0.34594 0.35162 0.35761 Eigenvalues --- 0.37795 0.38502 0.39323 0.41269 0.53576 Eigenvalues --- 0.64835 1.17368 1.17995 Eigenvectors required to have negative eigenvalues: R2 R12 R24 R20 R14 1 -0.34559 -0.34558 -0.21566 -0.21563 -0.17040 R4 R21 R17 R10 R7 1 -0.17032 -0.15581 -0.15579 -0.12759 -0.12758 RFO step: Lambda0=4.242924112D-04 Lambda=-2.90861834D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00657121 RMS(Int)= 0.00008705 Iteration 2 RMS(Cart)= 0.00005926 RMS(Int)= 0.00005418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64536 -0.00041 0.00000 -0.01278 -0.01277 2.63259 R2 4.06482 -0.00168 0.00000 0.02033 0.02028 4.08510 R3 2.81726 0.00029 0.00000 -0.00056 -0.00053 2.81673 R4 4.56672 -0.00121 0.00000 -0.03120 -0.03123 4.53549 R5 2.08384 0.00000 0.00000 -0.00066 -0.00063 2.08321 R6 2.62519 0.00215 0.00000 0.01468 0.01472 2.63991 R7 5.12848 -0.00128 0.00000 -0.01377 -0.01372 5.11476 R8 2.07994 -0.00002 0.00000 -0.00003 -0.00003 2.07991 R9 2.64540 -0.00041 0.00000 -0.01281 -0.01280 2.63260 R10 5.12973 -0.00129 0.00000 -0.01468 -0.01463 5.11510 R11 2.07993 -0.00002 0.00000 -0.00002 -0.00002 2.07991 R12 4.06502 -0.00168 0.00000 0.02019 0.02014 4.08516 R13 2.81726 0.00029 0.00000 -0.00057 -0.00053 2.81672 R14 4.56763 -0.00121 0.00000 -0.03181 -0.03184 4.53579 R15 2.08382 0.00000 0.00000 -0.00065 -0.00062 2.08321 R16 2.67440 0.00042 0.00000 -0.01263 -0.01267 2.66173 R17 5.15030 -0.00102 0.00000 0.00354 0.00353 5.15383 R18 2.81143 0.00066 0.00000 0.00268 0.00269 2.81412 R19 2.06641 0.00028 0.00000 -0.00114 -0.00105 2.06537 R20 4.81877 -0.00090 0.00000 0.01863 0.01858 4.83735 R21 5.14976 -0.00102 0.00000 0.00378 0.00377 5.15353 R22 2.81150 0.00066 0.00000 0.00263 0.00264 2.81414 R23 2.06643 0.00028 0.00000 -0.00115 -0.00106 2.06537 R24 4.81874 -0.00090 0.00000 0.01872 0.01867 4.83742 R25 2.87923 0.00010 0.00000 -0.00117 -0.00113 2.87810 R26 2.12074 -0.00003 0.00000 0.00030 0.00030 2.12104 R27 2.12808 -0.00007 0.00000 -0.00001 -0.00001 2.12807 R28 2.12068 -0.00003 0.00000 0.00034 0.00034 2.12102 R29 2.12811 -0.00007 0.00000 -0.00003 -0.00003 2.12808 R30 2.66234 0.00026 0.00000 0.00024 0.00021 2.66255 R31 2.30715 -0.00020 0.00000 -0.00059 -0.00059 2.30656 R32 2.66229 0.00026 0.00000 0.00027 0.00024 2.66254 R33 2.30715 -0.00020 0.00000 -0.00059 -0.00059 2.30656 A1 2.08792 -0.00014 0.00000 0.00517 0.00510 2.09302 A2 2.16793 0.00040 0.00000 -0.00817 -0.00826 2.15966 A3 2.09116 -0.00010 0.00000 0.00276 0.00275 2.09391 A4 1.45465 0.00003 0.00000 -0.00606 -0.00599 1.44866 A5 2.03022 -0.00002 0.00000 -0.00110 -0.00119 2.02904 A6 1.42666 0.00020 0.00000 -0.00295 -0.00291 1.42375 A7 2.06154 -0.00022 0.00000 0.00169 0.00166 2.06320 A8 2.10569 0.00003 0.00000 0.00136 0.00148 2.10717 A9 1.57572 -0.00017 0.00000 -0.00277 -0.00279 1.57293 A10 2.10435 0.00016 0.00000 -0.00408 -0.00420 2.10015 A11 2.08459 0.00012 0.00000 -0.01202 -0.01208 2.07251 A12 2.06139 -0.00021 0.00000 0.00180 0.00176 2.06316 A13 1.57547 -0.00016 0.00000 -0.00253 -0.00254 1.57293 A14 2.10438 0.00016 0.00000 -0.00410 -0.00422 2.10016 A15 2.10582 0.00002 0.00000 0.00126 0.00139 2.10721 A16 2.08528 0.00012 0.00000 -0.01260 -0.01266 2.07262 A17 2.08747 -0.00014 0.00000 0.00545 0.00537 2.09284 A18 2.16844 0.00040 0.00000 -0.00853 -0.00863 2.15982 A19 2.09122 -0.00010 0.00000 0.00273 0.00273 2.09395 A20 1.45398 0.00003 0.00000 -0.00565 -0.00558 1.44840 A21 2.03037 -0.00002 0.00000 -0.00117 -0.00126 2.02911 A22 1.42748 0.00020 0.00000 -0.00344 -0.00341 1.42407 A23 1.56566 0.00017 0.00000 0.00287 0.00288 1.56854 A24 0.95451 0.00017 0.00000 0.00024 0.00021 0.95472 A25 1.42950 -0.00014 0.00000 -0.00563 -0.00562 1.42388 A26 2.10946 0.00013 0.00000 -0.02730 -0.02722 2.08225 A27 0.84774 0.00010 0.00000 -0.00185 -0.00187 0.84587 A28 1.87628 0.00018 0.00000 0.00140 0.00138 1.87765 A29 1.75005 -0.00009 0.00000 -0.00498 -0.00500 1.74505 A30 1.59136 -0.00003 0.00000 0.00075 0.00075 1.59211 A31 1.86563 -0.00002 0.00000 0.00186 0.00185 1.86748 A32 2.19044 -0.00015 0.00000 0.01108 0.01088 2.20131 A33 2.31873 0.00024 0.00000 -0.00057 -0.00057 2.31815 A34 2.32343 0.00009 0.00000 -0.00526 -0.00527 2.31816 A35 1.33392 0.00005 0.00000 -0.02165 -0.02152 1.31240 A36 0.86334 0.00023 0.00000 -0.00239 -0.00239 0.86095 A37 2.09928 0.00008 0.00000 0.00422 0.00384 2.10312 A38 1.57008 -0.00006 0.00000 -0.00251 -0.00251 1.56757 A39 1.31681 0.00003 0.00000 -0.02576 -0.02567 1.29115 A40 1.87597 0.00018 0.00000 0.00150 0.00148 1.87745 A41 1.75109 -0.00009 0.00000 -0.00547 -0.00548 1.74561 A42 1.56634 0.00017 0.00000 0.00243 0.00245 1.56879 A43 0.95482 0.00017 0.00000 0.00005 0.00002 0.95484 A44 1.42939 -0.00014 0.00000 -0.00545 -0.00544 1.42395 A45 2.10911 0.00013 0.00000 -0.02709 -0.02701 2.08210 A46 0.84786 0.00010 0.00000 -0.00195 -0.00196 0.84589 A47 1.59001 -0.00003 0.00000 0.00145 0.00146 1.59147 A48 1.86559 -0.00002 0.00000 0.00188 0.00187 1.86746 A49 2.19054 -0.00015 0.00000 0.01102 0.01081 2.20135 A50 2.31845 0.00024 0.00000 -0.00050 -0.00050 2.31795 A51 2.32441 0.00009 0.00000 -0.00570 -0.00571 2.31870 A52 1.33461 0.00005 0.00000 -0.02200 -0.02188 1.31273 A53 0.86336 0.00023 0.00000 -0.00240 -0.00241 0.86095 A54 2.09909 0.00008 0.00000 0.00431 0.00393 2.10302 A55 1.57187 -0.00006 0.00000 -0.00342 -0.00343 1.56844 A56 1.31562 0.00004 0.00000 -0.02505 -0.02495 1.29067 A57 1.97949 0.00009 0.00000 0.00238 0.00234 1.98183 A58 1.92028 -0.00013 0.00000 0.00109 0.00111 1.92139 A59 1.87771 0.00006 0.00000 -0.00231 -0.00230 1.87540 A60 1.55172 0.00003 0.00000 -0.00151 -0.00152 1.55020 A61 1.36005 0.00013 0.00000 -0.00266 -0.00265 1.35740 A62 2.75678 -0.00021 0.00000 0.00251 0.00248 2.75926 A63 1.92067 -0.00010 0.00000 -0.00158 -0.00158 1.91910 A64 1.90118 0.00016 0.00000 0.00234 0.00233 1.90351 A65 1.86009 -0.00007 0.00000 -0.00220 -0.00218 1.85791 A66 1.97942 0.00008 0.00000 0.00242 0.00237 1.98179 A67 1.92049 -0.00013 0.00000 0.00094 0.00097 1.92146 A68 1.87745 0.00006 0.00000 -0.00216 -0.00215 1.87531 A69 1.55009 0.00003 0.00000 -0.00069 -0.00069 1.54940 A70 1.36191 0.00013 0.00000 -0.00362 -0.00362 1.35829 A71 2.75733 -0.00021 0.00000 0.00225 0.00221 2.75955 A72 1.92076 -0.00010 0.00000 -0.00163 -0.00163 1.91913 A73 1.90104 0.00016 0.00000 0.00243 0.00242 1.90345 A74 1.86026 -0.00007 0.00000 -0.00228 -0.00226 1.85800 A75 1.90412 -0.00007 0.00000 -0.00141 -0.00139 1.90272 A76 2.35205 0.00000 0.00000 0.00003 0.00001 2.35207 A77 2.02701 0.00007 0.00000 0.00136 0.00135 2.02836 A78 1.88528 0.00017 0.00000 -0.00093 -0.00095 1.88433 A79 1.90413 -0.00007 0.00000 -0.00141 -0.00139 1.90273 A80 2.35203 0.00000 0.00000 0.00005 0.00003 2.35206 A81 2.02703 0.00007 0.00000 0.00134 0.00133 2.02836 D1 0.60552 0.00045 0.00000 -0.01710 -0.01713 0.58839 D2 -2.69831 0.00025 0.00000 -0.02464 -0.02469 -2.72300 D3 -1.19274 0.00023 0.00000 -0.00674 -0.00673 -1.19947 D4 1.78662 0.00002 0.00000 -0.01428 -0.01429 1.77233 D5 -2.95413 -0.00026 0.00000 0.00102 0.00104 -2.95309 D6 0.02523 -0.00047 0.00000 -0.00652 -0.00652 0.01871 D7 -0.57781 -0.00052 0.00000 0.01560 0.01564 -0.56217 D8 -2.73747 -0.00035 0.00000 0.01511 0.01516 -2.72232 D9 1.52597 -0.00023 0.00000 0.01843 0.01844 1.54440 D10 1.61772 -0.00007 0.00000 0.00359 0.00351 1.62123 D11 -0.54194 0.00011 0.00000 0.00310 0.00303 -0.53891 D12 -2.56168 0.00023 0.00000 0.00642 0.00631 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-2.48676 -0.00003 0.00000 -0.01240 -0.01235 -2.49911 D32 0.32962 0.00016 0.00000 -0.01425 -0.01419 0.31543 D33 -1.77405 0.00013 0.00000 -0.01095 -0.01094 -1.78499 D34 -1.36856 0.00015 0.00000 -0.01505 -0.01499 -1.38355 D35 -0.60647 -0.00044 0.00000 0.01782 0.01785 -0.58862 D36 1.19084 -0.00022 0.00000 0.00801 0.00800 1.19884 D37 2.95380 0.00026 0.00000 -0.00074 -0.00075 2.95305 D38 2.69721 -0.00024 0.00000 0.02547 0.02553 2.72274 D39 -1.78866 -0.00002 0.00000 0.01566 0.01567 -1.77299 D40 -0.02570 0.00047 0.00000 0.00691 0.00692 -0.01879 D41 0.00106 0.00000 0.00000 -0.00054 -0.00054 0.00052 D42 -1.59858 0.00016 0.00000 0.00058 0.00058 -1.59800 D43 1.87052 -0.00004 0.00000 0.00119 0.00116 1.87168 D44 -2.30865 -0.00001 0.00000 -0.00239 -0.00234 -2.31099 D45 -2.71698 -0.00002 0.00000 0.00337 0.00335 -2.71363 D46 -2.19696 -0.00013 0.00000 0.01148 0.01143 -2.18553 D47 2.48658 0.00003 0.00000 0.01260 0.01255 2.49914 D48 -0.32750 -0.00016 0.00000 0.01321 0.01313 -0.31437 D49 1.77651 -0.00013 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-0.00008 0.00000 0.00938 0.00939 0.79696 D123 -1.55013 -0.00023 0.00000 -0.00284 -0.00285 -1.55298 D124 2.79968 -0.00010 0.00000 -0.00184 -0.00186 2.79782 D125 0.97728 -0.00014 0.00000 0.00967 0.00967 0.98695 D126 0.00160 0.00000 0.00000 -0.00088 -0.00088 0.00072 D127 -1.93177 0.00013 0.00000 0.00012 0.00011 -1.93166 D128 2.52902 0.00009 0.00000 0.01162 0.01163 2.54065 D129 -1.99883 0.00001 0.00000 -0.00253 -0.00251 -2.00133 D130 2.35099 0.00014 0.00000 -0.00153 -0.00152 2.34947 D131 0.52859 0.00010 0.00000 0.00998 0.01001 0.53860 D132 2.20705 -0.00016 0.00000 0.01353 0.01355 2.22060 D133 0.27368 -0.00003 0.00000 0.01453 0.01454 0.28822 D134 -1.54872 -0.00007 0.00000 0.02604 0.02606 -1.52265 D135 -2.64156 -0.00018 0.00000 -0.00101 -0.00100 -2.64256 D136 1.70825 -0.00005 0.00000 -0.00001 -0.00001 1.70824 D137 -0.11414 -0.00009 0.00000 0.01150 0.01151 -0.10263 D138 1.95086 0.00008 0.00000 -0.00149 -0.00152 1.94933 D139 -1.19337 0.00000 0.00000 -0.00867 -0.00870 -1.20208 D140 1.51902 0.00006 0.00000 -0.00095 -0.00094 1.51808 D141 -1.62521 -0.00002 0.00000 -0.00813 -0.00812 -1.63333 D142 -0.00383 -0.00007 0.00000 -0.00154 -0.00153 -0.00536 D143 3.13513 -0.00015 0.00000 -0.00872 -0.00871 3.12642 D144 1.88475 -0.00008 0.00000 -0.00089 -0.00091 1.88385 D145 -1.25948 -0.00016 0.00000 -0.00807 -0.00808 -1.26756 D146 -2.65058 0.00015 0.00000 -0.03517 -0.03515 -2.68573 D147 0.48837 0.00007 0.00000 -0.04235 -0.04233 0.44605 D148 2.35774 0.00015 0.00000 -0.00298 -0.00298 2.35476 D149 -0.78649 0.00008 0.00000 -0.01016 -0.01016 -0.79665 D150 -0.00190 0.00000 0.00000 0.00097 0.00097 -0.00093 D151 -0.82123 0.00035 0.00000 -0.00474 -0.00474 -0.82597 D152 -2.16164 0.00019 0.00000 -0.00078 -0.00078 -2.16242 D153 2.08809 0.00025 0.00000 0.00149 0.00147 2.08956 D154 0.81850 -0.00035 0.00000 0.00617 0.00617 0.82467 D155 -0.00083 0.00000 0.00000 0.00046 0.00046 -0.00037 D156 -1.34124 -0.00016 0.00000 0.00442 0.00442 -1.33682 D157 2.90849 -0.00011 0.00000 0.00668 0.00666 2.91515 D158 2.15755 -0.00019 0.00000 0.00292 0.00293 2.16047 D159 1.33822 0.00016 0.00000 -0.00279 -0.00279 1.33543 D160 -0.00219 0.00000 0.00000 0.00117 0.00117 -0.00102 D161 -2.03565 0.00005 0.00000 0.00344 0.00342 -2.03223 D162 -2.09235 -0.00025 0.00000 0.00074 0.00076 -2.09160 D163 -2.91168 0.00011 0.00000 -0.00497 -0.00495 -2.91664 D164 2.03109 -0.00005 0.00000 -0.00101 -0.00100 2.03010 D165 -0.00236 0.00000 0.00000 0.00125 0.00125 -0.00111 D166 -0.00698 -0.00012 0.00000 -0.00193 -0.00193 -0.00891 D167 3.13262 -0.00018 0.00000 -0.00769 -0.00768 3.12493 D168 0.00670 0.00012 0.00000 0.00214 0.00214 0.00884 D169 -3.13280 0.00018 0.00000 0.00782 0.00782 -3.12499 Item Value Threshold Converged? Maximum Force 0.002147 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.039884 0.001800 NO RMS Displacement 0.006574 0.001200 NO Predicted change in Energy= 6.572470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316538 1.357154 0.279058 2 6 0 -0.880567 0.700112 1.427524 3 6 0 -0.879849 -0.696865 1.429124 4 6 0 -1.315352 -1.356938 0.282215 5 6 0 0.288156 -0.704824 -1.012687 6 6 0 0.288012 0.703703 -1.013824 7 6 0 -2.399363 0.760163 -0.553306 8 6 0 -2.399138 -0.762862 -0.550977 9 6 0 1.463128 -1.139419 -0.207586 10 8 0 2.142367 0.000640 0.265773 11 6 0 1.462823 1.139806 -0.209280 12 8 0 1.939256 2.220052 0.100387 13 1 0 -0.116109 1.347421 -1.799220 14 1 0 -0.116092 -1.349856 -1.796934 15 8 0 1.939886 -2.219074 0.103639 16 1 0 -1.164646 2.444075 0.175179 17 1 0 -2.330632 1.141641 -1.606656 18 1 0 -2.331370 -1.147574 -1.603200 19 1 0 -1.162357 -2.443925 0.180707 20 1 0 -0.397677 -1.251480 2.248466 21 1 0 -0.399075 1.257098 2.245660 22 1 0 -3.381795 1.128449 -0.144219 23 1 0 -3.381030 -1.130124 -0.139662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393108 0.000000 3 C 2.394232 1.396979 0.000000 4 C 2.714094 2.394207 1.393111 0.000000 5 C 2.914688 3.048670 2.706795 2.161773 0.000000 6 C 2.161740 2.706615 3.048521 2.914915 1.408527 7 C 1.490549 2.496805 2.891692 2.520970 3.095154 8 C 2.521001 2.891508 2.496677 1.490546 2.727287 9 C 3.767790 3.398583 2.892095 2.829694 1.489166 10 O 3.715418 3.313164 3.312655 3.714715 2.360135 11 C 2.830294 2.892047 3.397917 3.767433 2.329799 12 O 3.372938 3.467407 4.268641 4.839461 3.538356 13 H 2.400076 3.378651 3.896743 3.617197 2.234675 14 H 3.616451 3.896655 3.378931 2.400237 1.092944 15 O 4.839884 4.269576 3.467698 3.372201 2.503467 16 H 1.102388 2.165750 3.393964 3.805505 3.665682 17 H 2.151917 3.391738 3.834167 3.292647 3.258878 18 H 3.293393 3.834587 3.391908 2.151956 2.721516 19 H 3.805476 3.393955 2.165773 1.102385 2.559814 20 H 3.395269 2.171599 1.100640 2.172416 3.377028 21 H 2.172389 1.100642 2.171600 3.395270 3.865003 22 H 2.120555 2.984961 3.473747 3.260242 4.193289 23 H 3.259449 3.472485 2.984076 2.120484 3.795521 6 7 8 9 10 6 C 0.000000 7 C 2.727132 0.000000 8 C 3.096096 1.523027 0.000000 9 C 2.329809 4.318190 3.895742 0.000000 10 O 2.360148 4.677080 4.677102 1.408960 0.000000 11 C 1.489181 3.896019 4.318755 2.279225 1.408955 12 O 2.503475 4.624090 5.305064 3.406991 2.234814 13 H 1.092947 2.666538 3.350168 3.348381 3.343460 14 H 2.234651 3.348450 2.666321 2.250388 3.343537 15 O 3.538366 5.304386 4.623440 1.220580 2.234819 16 H 2.559851 2.211510 3.512224 4.460172 4.112775 17 H 2.720393 1.122406 2.178596 4.642547 4.981525 18 H 3.261249 2.178614 1.122394 4.043020 4.982547 19 H 3.665792 3.512142 2.211552 2.957309 4.111488 20 H 3.864640 3.987905 3.475842 3.083398 3.456978 21 H 3.376768 3.475961 3.987689 3.902500 3.457971 22 H 3.795274 1.126126 2.169821 5.349814 5.653000 23 H 4.193918 2.169783 1.126133 4.844643 5.652514 11 12 13 14 15 11 C 0.000000 12 O 1.220579 0.000000 13 H 2.250342 2.931640 0.000000 14 H 3.348438 4.535254 2.697278 0.000000 15 O 3.406990 4.439127 4.535182 2.931683 0.000000 16 H 2.958466 3.112875 2.490046 4.402569 5.602517 17 H 4.042644 4.723231 2.232385 3.338855 5.697090 18 H 4.644461 5.699241 3.342275 2.232914 4.722821 19 H 4.459460 5.601708 4.403300 2.490526 3.111335 20 H 3.901311 4.703938 4.818436 4.056381 3.316733 21 H 3.083366 3.316213 4.055771 4.818594 4.705609 22 H 4.845068 5.437372 3.667653 4.420213 6.291870 23 H 5.349798 6.291800 4.421773 3.668059 5.436649 16 17 18 19 20 16 H 0.000000 17 H 2.496156 0.000000 18 H 4.174185 2.289217 0.000000 19 H 4.888004 4.173226 2.495885 0.000000 20 H 4.306262 4.932070 4.311066 2.506449 0.000000 21 H 2.506373 4.310984 4.932537 4.306298 2.508580 22 H 2.597814 1.801066 2.900396 4.218215 4.504883 23 H 4.217391 2.901090 1.801120 2.598311 3.823386 21 22 23 21 H 0.000000 22 H 3.824224 0.000000 23 H 4.503404 2.258578 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 1.303047 -1.357199 0.296337 2 6 0 0.846161 -0.699130 1.436051 3 6 0 0.845812 0.697849 1.436538 4 6 0 1.302577 1.356894 0.297335 5 6 0 -0.276968 0.704190 -1.026400 6 6 0 -0.277205 -0.704338 -1.026425 7 6 0 2.401205 -0.761162 -0.516390 8 6 0 2.401372 0.761865 -0.515264 9 6 0 -1.466461 1.139740 -0.243443 10 8 0 -2.154638 0.000241 0.218209 11 6 0 -1.466776 -1.139485 -0.243337 12 8 0 -1.949146 -2.219356 0.058343 13 1 0 0.141144 -1.348788 -1.803729 14 1 0 0.141856 1.348491 -1.803567 15 8 0 -1.948568 2.219771 0.058089 16 1 0 1.152785 -2.444161 0.190530 17 1 0 2.351799 -1.143455 -1.570527 18 1 0 2.353127 1.145761 -1.568860 19 1 0 1.151790 2.443842 0.192167 20 1 0 0.348773 1.253244 2.246413 21 1 0 0.349507 -1.255336 2.245608 22 1 0 3.375822 -1.129389 -0.088968 23 1 0 3.375618 1.129187 -0.086203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577510 0.8583836 0.6511691 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 468.6457261905 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 read-write file. 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) = -0.515047518400E-01 A.U. after 14 cycles Convg = 0.3103D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=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=2.93D-01 LinEq1: Iter= 2 NonCon= 72 RMS=7.86D-03 Max=8.29D-02 LinEq1: Iter= 3 NonCon= 72 RMS=1.88D-03 Max=2.89D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.63D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.58D-05 LinEq1: Iter= 8 NonCon= 49 RMS=3.71D-07 Max=2.46D-06 LinEq1: Iter= 9 NonCon= 11 RMS=5.95D-08 Max=7.54D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.92D-09 Max=1.04D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.52D-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. Calling FoFJK, ICntrl= 100127 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 0.000105157 0.000081500 -0.000300453 2 6 0.000066791 0.000034526 0.000124999 3 6 0.000067553 -0.000032244 0.000123247 4 6 0.000101357 -0.000082205 -0.000300197 5 6 -0.000125050 -0.000235650 0.000084217 6 6 -0.000127692 0.000232410 0.000081230 7 6 -0.000037220 -0.000033223 0.000051824 8 6 -0.000036932 0.000040344 0.000059855 9 6 0.000050597 -0.000026338 0.000028867 10 8 0.000006445 -0.000000142 0.000017505 11 6 0.000048852 0.000028403 0.000029925 12 8 0.000002807 -0.000006092 -0.000013118 13 1 -0.000026606 0.000007992 0.000012822 14 1 -0.000025349 -0.000009407 0.000014993 15 8 0.000002391 0.000005757 -0.000012289 16 1 -0.000020932 -0.000001002 0.000022399 17 1 0.000000161 -0.000005595 0.000002571 18 1 0.000001921 0.000007357 0.000002312 19 1 -0.000021433 0.000000660 0.000022383 20 1 -0.000014383 -0.000014490 0.000001002 21 1 -0.000014439 0.000013703 0.000001694 22 1 -0.000001409 0.000015931 -0.000023630 23 1 -0.000002587 -0.000022197 -0.000032161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300453 RMS 0.000079865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000158912 RMS 0.000021195 Search for a saddle point. Step number 3 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 0 0 Eigenvalues --- -0.03111 0.00034 0.00160 0.00266 0.00470 Eigenvalues --- 0.00472 0.00576 0.00732 0.00772 0.00833 Eigenvalues --- 0.00947 0.01161 0.01196 0.01323 0.01365 Eigenvalues --- 0.01598 0.01605 0.01688 0.01950 0.01982 Eigenvalues --- 0.02123 0.02236 0.02411 0.02412 0.02574 Eigenvalues --- 0.03187 0.03309 0.03351 0.03453 0.04952 Eigenvalues --- 0.05076 0.05097 0.05530 0.06006 0.09096 Eigenvalues --- 0.09356 0.10414 0.13164 0.13217 0.19193 Eigenvalues --- 0.22240 0.24863 0.26075 0.26715 0.28683 Eigenvalues --- 0.28926 0.31544 0.31579 0.31896 0.32587 Eigenvalues --- 0.34001 0.34320 0.34626 0.35181 0.35802 Eigenvalues --- 0.37754 0.38415 0.39936 0.41707 0.53026 Eigenvalues --- 0.64761 1.17457 1.18089 Eigenvectors required to have negative eigenvalues: R2 R12 R24 R20 R14 1 -0.34403 -0.34403 -0.21843 -0.21841 -0.16472 R4 R21 R17 R7 R10 1 -0.16470 -0.15832 -0.15831 -0.12642 -0.12640 RFO step: Lambda0=8.101724440D-07 Lambda=-9.10857393D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050782 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63259 0.00012 0.00000 -0.00011 -0.00010 2.63249 R2 4.08510 -0.00006 0.00000 0.00122 0.00122 4.08632 R3 2.81673 0.00002 0.00000 -0.00003 -0.00003 2.81670 R4 4.53549 -0.00005 0.00000 -0.00148 -0.00148 4.53400 R5 2.08321 -0.00001 0.00000 -0.00004 -0.00004 2.08317 R6 2.63991 0.00011 0.00000 0.00050 0.00050 2.64040 R7 5.11476 0.00000 0.00000 -0.00039 -0.00039 5.11438 R8 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 R9 2.63260 0.00012 0.00000 -0.00011 -0.00011 2.63249 R10 5.11510 0.00000 0.00000 -0.00072 -0.00072 5.11438 R11 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 R12 4.08516 -0.00005 0.00000 0.00116 0.00116 4.08632 R13 2.81672 0.00002 0.00000 -0.00003 -0.00003 2.81670 R14 4.53579 -0.00006 0.00000 -0.00179 -0.00179 4.53400 R15 2.08321 -0.00001 0.00000 -0.00004 -0.00004 2.08317 R16 2.66173 0.00016 0.00000 -0.00007 -0.00007 2.66166 R17 5.15383 -0.00001 0.00000 0.00102 0.00102 5.15485 R18 2.81412 0.00005 0.00000 0.00012 0.00012 2.81424 R19 2.06537 0.00003 0.00000 -0.00003 -0.00003 2.06534 R20 4.83735 -0.00002 0.00000 0.00190 0.00190 4.83925 R21 5.15353 -0.00001 0.00000 0.00131 0.00131 5.15485 R22 2.81414 0.00005 0.00000 0.00009 0.00009 2.81424 R23 2.06537 0.00003 0.00000 -0.00003 -0.00003 2.06534 R24 4.83742 -0.00002 0.00000 0.00183 0.00183 4.83925 R25 2.87810 0.00005 0.00000 -0.00012 -0.00012 2.87799 R26 2.12104 0.00000 0.00000 0.00005 0.00005 2.12108 R27 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R28 2.12102 0.00000 0.00000 0.00007 0.00007 2.12108 R29 2.12808 0.00000 0.00000 -0.00003 -0.00003 2.12805 R30 2.66255 0.00005 0.00000 0.00000 0.00000 2.66255 R31 2.30656 -0.00001 0.00000 -0.00002 -0.00002 2.30654 R32 2.66254 0.00005 0.00000 0.00001 0.00001 2.66255 R33 2.30656 -0.00001 0.00000 -0.00002 -0.00002 2.30654 A1 2.09302 -0.00003 0.00000 0.00001 0.00001 2.09303 A2 2.15966 0.00000 0.00000 -0.00049 -0.00049 2.15917 A3 2.09391 -0.00001 0.00000 0.00000 0.00000 2.09392 A4 1.44866 0.00001 0.00000 -0.00009 -0.00009 1.44858 A5 2.02904 0.00003 0.00000 0.00003 0.00003 2.02907 A6 1.42375 0.00002 0.00000 0.00050 0.00050 1.42425 A7 2.06320 0.00000 0.00000 0.00007 0.00007 2.06326 A8 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A9 1.57293 0.00000 0.00000 -0.00006 -0.00006 1.57287 A10 2.10015 0.00000 0.00000 -0.00003 -0.00003 2.10013 A11 2.07251 0.00001 0.00000 -0.00030 -0.00030 2.07221 A12 2.06316 0.00000 0.00000 0.00011 0.00011 2.06326 A13 1.57293 0.00001 0.00000 -0.00005 -0.00005 1.57287 A14 2.10016 0.00000 0.00000 -0.00003 -0.00003 2.10013 A15 2.10721 0.00000 0.00000 -0.00005 -0.00005 2.10716 A16 2.07262 0.00001 0.00000 -0.00042 -0.00042 2.07221 A17 2.09284 -0.00003 0.00000 0.00018 0.00018 2.09302 A18 2.15982 0.00000 0.00000 -0.00064 -0.00064 2.15917 A19 2.09395 -0.00001 0.00000 -0.00003 -0.00003 2.09392 A20 1.44840 0.00002 0.00000 0.00018 0.00018 1.44858 A21 2.02911 0.00003 0.00000 -0.00004 -0.00004 2.02907 A22 1.42407 0.00002 0.00000 0.00018 0.00018 1.42425 A23 1.56854 0.00000 0.00000 0.00018 0.00018 1.56872 A24 0.95472 0.00002 0.00000 0.00000 0.00000 0.95471 A25 1.42388 -0.00001 0.00000 0.00031 0.00031 1.42419 A26 2.08225 0.00002 0.00000 -0.00142 -0.00142 2.08082 A27 0.84587 0.00002 0.00000 -0.00011 -0.00011 0.84576 A28 1.87765 0.00001 0.00000 -0.00008 -0.00008 1.87757 A29 1.74505 0.00001 0.00000 0.00066 0.00066 1.74571 A30 1.59211 -0.00001 0.00000 -0.00033 -0.00033 1.59178 A31 1.86748 -0.00001 0.00000 -0.00001 -0.00001 1.86748 A32 2.20131 -0.00001 0.00000 0.00039 0.00039 2.20170 A33 2.31815 0.00001 0.00000 -0.00030 -0.00030 2.31785 A34 2.31816 0.00002 0.00000 0.00049 0.00049 2.31865 A35 1.31240 0.00000 0.00000 -0.00098 -0.00098 1.31143 A36 0.86095 0.00001 0.00000 -0.00028 -0.00028 0.86067 A37 2.10312 0.00001 0.00000 0.00017 0.00017 2.10329 A38 1.56757 0.00001 0.00000 0.00087 0.00087 1.56844 A39 1.29115 0.00000 0.00000 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0.00000 0.00101 0.00101 -0.00001 D161 -2.03223 0.00001 0.00000 0.00132 0.00132 -2.03091 D162 -2.09160 -0.00002 0.00000 0.00056 0.00056 -2.09104 D163 -2.91664 0.00000 0.00000 0.00027 0.00027 -2.91637 D164 2.03010 -0.00001 0.00000 0.00080 0.00080 2.03090 D165 -0.00111 0.00000 0.00000 0.00110 0.00111 -0.00001 D166 -0.00891 0.00000 0.00000 -0.00030 -0.00030 -0.00921 D167 3.12493 -0.00001 0.00000 -0.00058 -0.00058 3.12435 D168 0.00884 0.00000 0.00000 0.00037 0.00037 0.00921 D169 -3.12499 0.00001 0.00000 0.00064 0.00064 -3.12435 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003064 0.001800 NO RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-5.033181D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316782 1.357352 0.279216 2 6 0 -0.880285 0.700099 1.427294 3 6 0 -0.879893 -0.697142 1.428832 4 6 0 -1.316023 -1.357164 0.282204 5 6 0 0.288679 -0.705125 -1.012283 6 6 0 0.288287 0.703363 -1.013831 7 6 0 -2.399722 0.760356 -0.552963 8 6 0 -2.399299 -0.762608 -0.551283 9 6 0 1.463842 -1.139285 -0.207113 10 8 0 2.142827 0.001040 0.265972 11 6 0 1.463209 1.139945 -0.209618 12 8 0 1.939784 2.220372 0.099155 13 1 0 -0.117066 1.347084 -1.798564 14 1 0 -0.116318 -1.350793 -1.795599 15 8 0 1.941017 -2.218766 0.104033 16 1 0 -1.165090 2.444299 0.175557 17 1 0 -2.331232 1.142090 -1.606262 18 1 0 -2.330604 -1.146627 -1.603737 19 1 0 -1.163722 -2.444252 0.180937 20 1 0 -0.397634 -1.251874 2.248031 21 1 0 -0.398338 1.256903 2.245271 22 1 0 -3.382114 1.128616 -0.143783 23 1 0 -3.381484 -1.130510 -0.141283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.394459 1.397242 0.000000 4 C 2.714517 2.394458 1.393052 0.000000 5 C 2.915353 3.048387 2.706412 2.162387 0.000000 6 C 2.162387 2.706412 3.048387 2.915354 1.408489 7 C 1.490531 2.496746 2.891659 2.521071 3.096144 8 C 2.521071 2.891658 2.496745 1.490531 2.727828 9 C 3.768499 3.398464 2.892214 2.830999 1.489229 10 O 3.716000 3.313089 3.313086 3.715996 2.360185 11 C 2.831003 2.892215 3.398461 3.768498 2.329823 12 O 3.373789 3.468137 4.269720 4.840718 3.538358 13 H 2.399291 3.377463 3.895748 3.616635 2.234822 14 H 3.616631 3.895747 3.377464 2.399291 1.092929 15 O 4.840720 4.269724 3.468136 3.373784 2.503497 16 H 1.102366 2.165685 3.394213 3.805953 3.666507 17 H 2.151853 3.391617 3.834182 3.292905 3.260206 18 H 3.292910 3.834185 3.391618 2.151853 2.721283 19 H 3.805952 3.394213 2.165685 1.102366 2.560821 20 H 3.395457 2.171810 1.100631 2.172326 3.376330 21 H 2.172326 1.100631 2.171810 3.395457 3.864350 22 H 2.120576 2.985140 3.473848 3.260261 4.194236 23 H 3.260256 3.473839 2.985134 2.120576 3.796009 6 7 8 9 10 6 C 0.000000 7 C 2.727827 0.000000 8 C 3.096150 1.522966 0.000000 9 C 2.329823 4.319187 3.896691 0.000000 10 O 2.360185 4.677817 4.677817 1.408961 0.000000 11 C 1.489229 3.896692 4.319191 2.279232 1.408961 12 O 2.503497 4.624740 5.305552 3.406995 2.234835 13 H 1.092929 2.665762 3.348895 3.348734 3.343840 14 H 2.234821 3.348885 2.665762 2.250540 3.343840 15 O 3.538358 5.305547 4.624736 1.220568 2.234836 16 H 2.560821 2.211498 3.512239 4.460919 4.113394 17 H 2.721275 1.122430 2.178414 4.643800 4.982416 18 H 3.260222 2.178414 1.122430 4.043320 4.982423 19 H 3.666508 3.512238 2.211497 2.959326 4.113387 20 H 3.864348 3.987856 3.475946 3.083100 3.457209 21 H 3.376330 3.475947 3.987855 3.901746 3.457215 22 H 3.796007 1.126117 2.169957 5.350765 5.653699 23 H 4.194240 2.169957 1.126117 4.845781 5.653696 11 12 13 14 15 11 C 0.000000 12 O 1.220568 0.000000 13 H 2.250539 2.931656 0.000000 14 H 3.348734 4.535512 2.697879 0.000000 15 O 3.406995 4.439141 4.535512 2.931656 0.000000 16 H 2.959333 3.113876 2.489858 4.403193 5.603320 17 H 4.043316 4.723634 2.231935 3.340084 5.698472 18 H 4.643813 5.698486 3.340105 2.231940 4.723633 19 H 4.460915 5.603316 4.403197 2.489860 3.113866 20 H 3.901740 4.705070 4.817493 4.054611 3.316760 21 H 3.083102 3.316761 4.054608 4.817494 4.705078 22 H 4.845784 5.438157 3.666957 4.420565 6.293021 23 H 5.350765 6.293021 4.420574 3.666960 5.438152 16 17 18 19 20 16 H 0.000000 17 H 2.496100 0.000000 18 H 4.173615 2.288718 0.000000 19 H 4.888554 4.173608 2.496098 0.000000 20 H 4.306487 4.932083 4.310866 2.506298 0.000000 21 H 2.506298 4.310866 4.932086 4.306487 2.508779 22 H 2.597729 1.800939 2.900668 4.218067 4.504956 23 H 4.218063 2.900673 1.800939 2.597732 3.824514 21 22 23 21 H 0.000000 22 H 3.824520 0.000000 23 H 4.504946 2.259128 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 1.303470 -1.357260 0.296929 2 6 0 0.846099 -0.698624 1.436054 3 6 0 0.846097 0.698618 1.436055 4 6 0 1.303468 1.357258 0.296933 5 6 0 -0.277315 0.704244 -1.026175 6 6 0 -0.277317 -0.704245 -1.026175 7 6 0 2.401731 -0.761482 -0.515817 8 6 0 2.401733 0.761484 -0.515810 9 6 0 -1.466979 1.139617 -0.243261 10 8 0 -2.154903 0.000002 0.218486 11 6 0 -1.466982 -1.139615 -0.243260 12 8 0 -1.949486 -2.219569 0.057864 13 1 0 0.142228 -1.348941 -1.802605 14 1 0 0.142232 1.348938 -1.802605 15 8 0 -1.949480 2.219572 0.057863 16 1 0 1.153387 -2.444278 0.191683 17 1 0 2.352538 -1.144354 -1.569779 18 1 0 2.352548 1.144364 -1.569770 19 1 0 1.153383 2.444276 0.191689 20 1 0 0.348998 1.254385 2.245626 21 1 0 0.349002 -1.254394 2.245624 22 1 0 3.376310 -1.129566 -0.088209 23 1 0 3.376310 1.129562 -0.088193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578004 0.8580968 0.6509529 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 468.6221632631 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 read-write file. 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) = -0.515048024826E-01 A.U. after 11 cycles Convg = 0.6302D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=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. Calling FoFJK, ICntrl= 100127 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 0.000000058 0.000000120 -0.000000242 2 6 0.000000037 0.000000131 -0.000000023 3 6 0.000000075 -0.000000093 -0.000000004 4 6 0.000000037 -0.000000161 -0.000000193 5 6 -0.000000096 -0.000000219 0.000000025 6 6 -0.000000007 0.000000165 0.000000088 7 6 -0.000000075 0.000000008 0.000000109 8 6 -0.000000074 0.000000049 0.000000030 9 6 0.000000140 0.000000025 -0.000000055 10 8 0.000000001 0.000000014 0.000000048 11 6 0.000000106 0.000000021 0.000000020 12 8 -0.000000006 -0.000000019 -0.000000011 13 1 -0.000000040 0.000000011 0.000000044 14 1 -0.000000041 -0.000000030 0.000000075 15 8 -0.000000006 0.000000006 0.000000006 16 1 -0.000000034 -0.000000031 0.000000068 17 1 -0.000000014 -0.000000001 0.000000003 18 1 0.000000019 0.000000028 -0.000000018 19 1 0.000000002 -0.000000030 0.000000081 20 1 -0.000000038 -0.000000019 0.000000000 21 1 -0.000000027 0.000000021 -0.000000006 22 1 0.000000000 0.000000007 -0.000000010 23 1 -0.000000019 -0.000000002 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000242 RMS 0.000000073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000167 RMS 0.000000024 Search for a saddle point. Step number 4 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 0 0 0 Eigenvalues --- -0.03100 0.00034 0.00160 0.00265 0.00470 Eigenvalues --- 0.00472 0.00577 0.00732 0.00772 0.00833 Eigenvalues --- 0.00948 0.01161 0.01194 0.01323 0.01365 Eigenvalues --- 0.01597 0.01605 0.01686 0.01950 0.01981 Eigenvalues --- 0.02123 0.02234 0.02411 0.02413 0.02574 Eigenvalues --- 0.03187 0.03309 0.03351 0.03454 0.04954 Eigenvalues --- 0.05078 0.05099 0.05532 0.06005 0.09096 Eigenvalues --- 0.09357 0.10414 0.13162 0.13215 0.19191 Eigenvalues --- 0.22244 0.24865 0.26080 0.26716 0.28694 Eigenvalues --- 0.28936 0.31543 0.31577 0.31899 0.32584 Eigenvalues --- 0.33995 0.34318 0.34626 0.35181 0.35803 Eigenvalues --- 0.37754 0.38407 0.39943 0.41706 0.53002 Eigenvalues --- 0.64743 1.17460 1.18093 Eigenvectors required to have negative eigenvalues: R12 R2 R20 R24 R14 1 -0.34396 -0.34396 -0.21864 -0.21864 -0.16437 R4 R17 R21 R7 R10 1 -0.16437 -0.15857 -0.15857 -0.12617 -0.12617 RFO step: Lambda0=9.979864157D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000232 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 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R3 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R4 4.53400 0.00000 0.00000 0.00000 0.00000 4.53400 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R7 5.11438 0.00000 0.00000 0.00000 0.00000 5.11437 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R10 5.11438 0.00000 0.00000 0.00000 0.00000 5.11437 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R13 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R14 4.53400 0.00000 0.00000 0.00000 0.00000 4.53400 R15 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R16 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R17 5.15485 0.00000 0.00000 0.00000 0.00000 5.15485 R18 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R19 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R20 4.83925 0.00000 0.00000 0.00000 0.00000 4.83925 R21 5.15485 0.00000 0.00000 0.00000 0.00000 5.15485 R22 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R23 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R24 4.83925 0.00000 0.00000 0.00000 0.00000 4.83925 R25 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R26 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R27 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R28 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R29 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R30 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R31 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R32 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R33 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A2 2.15917 0.00000 0.00000 0.00000 0.00000 2.15917 A3 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A4 1.44858 0.00000 0.00000 0.00000 0.00000 1.44858 A5 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A6 1.42425 0.00000 0.00000 0.00000 0.00000 1.42425 A7 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A8 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A9 1.57287 0.00000 0.00000 0.00000 0.00000 1.57287 A10 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A11 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 A12 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A13 1.57287 0.00000 0.00000 0.00000 0.00000 1.57287 A14 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A15 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A16 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 A17 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A18 2.15917 0.00000 0.00000 0.00000 0.00000 2.15917 A19 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A20 1.44858 0.00000 0.00000 0.00000 0.00000 1.44858 A21 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A22 1.42425 0.00000 0.00000 0.00000 0.00000 1.42425 A23 1.56872 0.00000 0.00000 0.00000 0.00000 1.56872 A24 0.95471 0.00000 0.00000 0.00000 0.00000 0.95472 A25 1.42419 0.00000 0.00000 0.00000 0.00000 1.42419 A26 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A27 0.84576 0.00000 0.00000 0.00000 0.00000 0.84576 A28 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A29 1.74571 0.00000 0.00000 0.00000 0.00000 1.74572 A30 1.59178 0.00000 0.00000 0.00000 0.00000 1.59178 A31 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A32 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A33 2.31785 0.00000 0.00000 0.00000 0.00000 2.31785 A34 2.31865 0.00000 0.00000 0.00000 0.00000 2.31865 A35 1.31143 0.00000 0.00000 0.00000 0.00000 1.31142 A36 0.86067 0.00000 0.00000 0.00000 0.00000 0.86067 A37 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A38 1.56844 0.00000 0.00000 0.00000 0.00000 1.56844 A39 1.28969 0.00000 0.00000 0.00000 0.00000 1.28968 A40 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A41 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A42 1.56872 0.00000 0.00000 0.00000 0.00000 1.56872 A43 0.95472 0.00000 0.00000 0.00000 0.00000 0.95472 A44 1.42419 0.00000 0.00000 0.00000 0.00000 1.42419 A45 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A46 0.84576 0.00000 0.00000 0.00000 0.00000 0.84576 A47 1.59178 0.00000 0.00000 0.00000 0.00000 1.59178 A48 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A49 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A50 2.31785 0.00000 0.00000 0.00000 0.00000 2.31785 A51 2.31865 0.00000 0.00000 0.00000 0.00000 2.31865 A52 1.31143 0.00000 0.00000 0.00000 0.00000 1.31142 A53 0.86067 0.00000 0.00000 0.00000 0.00000 0.86067 A54 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A55 1.56844 0.00000 0.00000 0.00000 0.00000 1.56844 A56 1.28968 0.00000 0.00000 0.00000 0.00000 1.28968 A57 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A58 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A59 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A60 1.54981 0.00000 0.00000 0.00000 0.00000 1.54981 A61 1.35762 0.00000 0.00000 0.00000 0.00000 1.35762 A62 2.75943 0.00000 0.00000 0.00000 0.00000 2.75943 A63 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A64 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A65 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A66 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A67 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A68 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A69 1.54981 0.00000 0.00000 0.00000 0.00000 1.54981 A70 1.35762 0.00000 0.00000 0.00000 0.00000 1.35762 A71 2.75943 0.00000 0.00000 0.00000 0.00000 2.75943 A72 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A73 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A74 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A75 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A76 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A77 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A78 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A79 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A80 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A81 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 D1 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D2 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D3 -1.19960 0.00000 0.00000 0.00000 0.00000 -1.19960 D4 1.77242 0.00000 0.00000 0.00000 0.00000 1.77242 D5 -2.95357 0.00000 0.00000 0.00000 0.00000 -2.95357 D6 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D7 -0.56220 0.00000 0.00000 0.00000 0.00000 -0.56220 D8 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D9 1.54485 0.00000 0.00000 0.00000 0.00000 1.54484 D10 1.62057 0.00000 0.00000 -0.00001 -0.00001 1.62057 D11 -0.53937 0.00000 0.00000 0.00000 0.00000 -0.53937 D12 -2.55557 0.00000 0.00000 0.00000 0.00000 -2.55557 D13 2.96480 0.00000 0.00000 0.00000 0.00000 2.96480 D14 0.80486 0.00000 0.00000 0.00000 0.00000 0.80486 D15 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21134 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.80985 0.00000 0.00000 0.00000 0.00000 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-0.00001 -2.00238 D130 2.34856 0.00000 0.00000 -0.00001 -0.00001 2.34855 D131 0.53764 0.00000 0.00000 -0.00002 -0.00002 0.53762 D132 2.22039 0.00000 0.00000 0.00000 0.00000 2.22038 D133 0.28814 0.00000 0.00000 0.00000 0.00000 0.28813 D134 -1.52279 0.00000 0.00000 -0.00001 -0.00001 -1.52280 D135 -2.64296 0.00000 0.00000 0.00000 0.00000 -2.64297 D136 1.70797 0.00000 0.00000 0.00000 0.00000 1.70797 D137 -0.10295 0.00000 0.00000 -0.00001 -0.00001 -0.10297 D138 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D139 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D140 1.51778 0.00000 0.00000 0.00000 0.00000 1.51778 D141 -1.63397 0.00000 0.00000 0.00000 0.00000 -1.63397 D142 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D143 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D144 1.88401 0.00000 0.00000 0.00000 0.00000 1.88401 D145 -1.26774 0.00000 0.00000 0.00000 0.00000 -1.26774 D146 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D147 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D148 2.35436 0.00000 0.00000 0.00000 0.00000 2.35436 D149 -0.79739 0.00000 0.00000 0.00000 0.00000 -0.79739 D150 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D151 -0.82534 0.00000 0.00000 0.00001 0.00001 -0.82533 D152 -2.16125 0.00000 0.00000 0.00001 0.00001 -2.16125 D153 2.09102 0.00000 0.00000 0.00001 0.00001 2.09103 D154 0.82533 0.00000 0.00000 0.00000 0.00000 0.82533 D155 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D156 -1.33592 0.00000 0.00000 0.00000 0.00000 -1.33591 D157 2.91636 0.00000 0.00000 0.00000 0.00000 2.91637 D158 2.16124 0.00000 0.00000 0.00001 0.00001 2.16125 D159 1.33591 0.00000 0.00000 0.00001 0.00001 1.33591 D160 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D161 -2.03091 0.00000 0.00000 0.00001 0.00001 -2.03091 D162 -2.09104 0.00000 0.00000 0.00001 0.00001 -2.09103 D163 -2.91637 0.00000 0.00000 0.00001 0.00001 -2.91636 D164 2.03090 0.00000 0.00000 0.00001 0.00001 2.03091 D165 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D166 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D167 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D168 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D169 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.983427D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1624 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4905 -DE/DX = 0.0 ! ! R4 R(1,13) 2.3993 -DE/DX = 0.0 ! ! R5 R(1,16) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3972 -DE/DX = 0.0 ! ! R7 R(2,6) 2.7064 -DE/DX = 0.0 ! ! R8 R(2,21) 1.1006 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R10 R(3,5) 2.7064 -DE/DX = 0.0 ! ! R11 R(3,20) 1.1006 -DE/DX = 0.0 ! ! R12 R(4,5) 2.1624 -DE/DX = 0.0 ! ! R13 R(4,8) 1.4905 -DE/DX = 0.0 ! ! R14 R(4,14) 2.3993 -DE/DX = 0.0 ! ! R15 R(4,19) 1.1024 -DE/DX = 0.0 ! ! R16 R(5,6) 1.4085 -DE/DX = 0.0 ! ! R17 R(5,8) 2.7278 -DE/DX = 0.0 ! ! R18 R(5,9) 1.4892 -DE/DX = 0.0 ! ! R19 R(5,14) 1.0929 -DE/DX = 0.0 ! ! R20 R(5,19) 2.5608 -DE/DX = 0.0 ! ! R21 R(6,7) 2.7278 -DE/DX = 0.0 ! ! R22 R(6,11) 1.4892 -DE/DX = 0.0 ! ! R23 R(6,13) 1.0929 -DE/DX = 0.0 ! ! R24 R(6,16) 2.5608 -DE/DX = 0.0 ! ! R25 R(7,8) 1.523 -DE/DX = 0.0 ! ! R26 R(7,17) 1.1224 -DE/DX = 0.0 ! ! R27 R(7,22) 1.1261 -DE/DX = 0.0 ! ! R28 R(8,18) 1.1224 -DE/DX = 0.0 ! ! R29 R(8,23) 1.1261 -DE/DX = 0.0 ! ! R30 R(9,10) 1.409 -DE/DX = 0.0 ! ! R31 R(9,15) 1.2206 -DE/DX = 0.0 ! ! R32 R(10,11) 1.409 -DE/DX = 0.0 ! ! R33 R(11,12) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.9215 -DE/DX = 0.0 ! ! A2 A(2,1,13) 123.7115 -DE/DX = 0.0 ! ! A3 A(2,1,16) 119.9727 -DE/DX = 0.0 ! ! A4 A(7,1,13) 82.9973 -DE/DX = 0.0 ! ! A5 A(7,1,16) 116.2572 -DE/DX = 0.0 ! ! A6 A(13,1,16) 81.6037 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2163 -DE/DX = 0.0 ! ! A8 A(1,2,21) 120.7315 -DE/DX = 0.0 ! ! A9 A(3,2,6) 90.119 -DE/DX = 0.0 ! ! A10 A(3,2,21) 120.3283 -DE/DX = 0.0 ! ! A11 A(6,2,21) 118.7286 -DE/DX = 0.0 ! ! A12 A(2,3,4) 118.2163 -DE/DX = 0.0 ! ! A13 A(2,3,5) 90.1191 -DE/DX = 0.0 ! ! A14 A(2,3,20) 120.3283 -DE/DX = 0.0 ! ! A15 A(4,3,20) 120.7315 -DE/DX = 0.0 ! ! A16 A(5,3,20) 118.7286 -DE/DX = 0.0 ! ! A17 A(3,4,8) 119.9215 -DE/DX = 0.0 ! ! A18 A(3,4,14) 123.7115 -DE/DX = 0.0 ! ! A19 A(3,4,19) 119.9728 -DE/DX = 0.0 ! ! A20 A(8,4,14) 82.9973 -DE/DX = 0.0 ! ! A21 A(8,4,19) 116.2572 -DE/DX = 0.0 ! ! A22 A(14,4,19) 81.6037 -DE/DX = 0.0 ! ! A23 A(3,5,6) 89.8809 -DE/DX = 0.0 ! ! A24 A(3,5,8) 54.7011 -DE/DX = 0.0 ! ! A25 A(3,5,9) 81.6 -DE/DX = 0.0 ! ! A26 A(3,5,14) 119.2223 -DE/DX = 0.0 ! ! A27 A(3,5,19) 48.4585 -DE/DX = 0.0 ! ! A28 A(4,5,6) 107.5771 -DE/DX = 0.0 ! ! A29 A(4,5,9) 100.022 -DE/DX = 0.0 ! ! A30 A(6,5,8) 91.2024 -DE/DX = 0.0 ! ! A31 A(6,5,9) 106.9985 -DE/DX = 0.0 ! ! A32 A(6,5,14) 126.1483 -DE/DX = 0.0 ! ! A33 A(6,5,19) 132.8032 -DE/DX = 0.0 ! ! A34 A(8,5,9) 132.8488 -DE/DX = 0.0 ! ! A35 A(8,5,14) 75.1391 -DE/DX = 0.0 ! ! A36 A(8,5,19) 49.3125 -DE/DX = 0.0 ! ! A37 A(9,5,14) 120.5096 -DE/DX = 0.0 ! ! A38 A(9,5,19) 89.8648 -DE/DX = 0.0 ! ! A39 A(14,5,19) 73.8936 -DE/DX = 0.0 ! ! A40 A(1,6,5) 107.577 -DE/DX = 0.0 ! ! A41 A(1,6,11) 100.0222 -DE/DX = 0.0 ! ! A42 A(2,6,5) 89.881 -DE/DX = 0.0 ! ! A43 A(2,6,7) 54.7012 -DE/DX = 0.0 ! ! A44 A(2,6,11) 81.6001 -DE/DX = 0.0 ! ! A45 A(2,6,13) 119.2222 -DE/DX = 0.0 ! ! A46 A(2,6,16) 48.4585 -DE/DX = 0.0 ! ! A47 A(5,6,7) 91.2022 -DE/DX = 0.0 ! ! A48 A(5,6,11) 106.9985 -DE/DX = 0.0 ! ! A49 A(5,6,13) 126.1484 -DE/DX = 0.0 ! ! A50 A(5,6,16) 132.8031 -DE/DX = 0.0 ! ! A51 A(7,6,11) 132.849 -DE/DX = 0.0 ! ! A52 A(7,6,13) 75.1392 -DE/DX = 0.0 ! ! A53 A(7,6,16) 49.3125 -DE/DX = 0.0 ! ! A54 A(11,6,13) 120.5096 -DE/DX = 0.0 ! ! A55 A(11,6,16) 89.8651 -DE/DX = 0.0 ! ! A56 A(13,6,16) 73.8934 -DE/DX = 0.0 ! ! A57 A(1,7,8) 113.5599 -DE/DX = 0.0 ! ! A58 A(1,7,17) 110.0826 -DE/DX = 0.0 ! ! A59 A(1,7,22) 107.4561 -DE/DX = 0.0 ! ! A60 A(6,7,8) 88.7978 -DE/DX = 0.0 ! ! A61 A(6,7,17) 77.7858 -DE/DX = 0.0 ! ! A62 A(6,7,22) 158.1035 -DE/DX = 0.0 ! ! A63 A(8,7,17) 109.9447 -DE/DX = 0.0 ! ! A64 A(8,7,22) 109.0782 -DE/DX = 0.0 ! ! A65 A(17,7,22) 106.4388 -DE/DX = 0.0 ! ! A66 A(4,8,7) 113.5599 -DE/DX = 0.0 ! ! A67 A(4,8,18) 110.0826 -DE/DX = 0.0 ! ! A68 A(4,8,23) 107.456 -DE/DX = 0.0 ! ! A69 A(5,8,7) 88.7975 -DE/DX = 0.0 ! ! A70 A(5,8,18) 77.7862 -DE/DX = 0.0 ! ! A71 A(5,8,23) 158.1036 -DE/DX = 0.0 ! ! A72 A(7,8,18) 109.9448 -DE/DX = 0.0 ! ! A73 A(7,8,23) 109.0782 -DE/DX = 0.0 ! ! A74 A(18,8,23) 106.4388 -DE/DX = 0.0 ! ! A75 A(5,9,10) 109.0179 -DE/DX = 0.0 ! ! A76 A(5,9,15) 134.7616 -DE/DX = 0.0 ! ! A77 A(10,9,15) 116.2183 -DE/DX = 0.0 ! ! A78 A(9,10,11) 107.9643 -DE/DX = 0.0 ! ! A79 A(6,11,10) 109.0179 -DE/DX = 0.0 ! ! A80 A(6,11,12) 134.7616 -DE/DX = 0.0 ! ! A81 A(10,11,12) 116.2183 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 33.6771 -DE/DX = 0.0 ! ! D2 D(7,1,2,21) -156.0385 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -68.7322 -DE/DX = 0.0 ! ! D4 D(13,1,2,21) 101.5521 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -169.2273 -DE/DX = 0.0 ! ! D6 D(16,1,2,21) 1.0571 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) -32.2117 -DE/DX = 0.0 ! ! D8 D(2,1,7,17) -155.967 -DE/DX = 0.0 ! ! D9 D(2,1,7,22) 88.5132 -DE/DX = 0.0 ! ! D10 D(13,1,7,8) 92.8519 -DE/DX = 0.0 ! ! D11 D(13,1,7,17) -30.9034 -DE/DX = 0.0 ! ! D12 D(13,1,7,22) -146.4232 -DE/DX = 0.0 ! ! D13 D(16,1,7,8) 169.8704 -DE/DX = 0.0 ! ! D14 D(16,1,7,17) 46.1151 -DE/DX = 0.0 ! ! D15 D(16,1,7,22) -69.4047 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) 46.4012 -DE/DX = 0.0 ! ! D18 D(1,2,3,20) 170.3249 -DE/DX = 0.0 ! ! D19 D(6,2,3,4) -46.4014 -DE/DX = 0.0 ! ! D20 D(6,2,3,5) -0.0001 -DE/DX = 0.0 ! ! D21 D(6,2,3,20) 123.9236 -DE/DX = 0.0 ! ! D22 D(21,2,3,4) -170.3251 -DE/DX = 0.0 ! ! D23 D(21,2,3,5) -123.9238 -DE/DX = 0.0 ! ! D24 D(21,2,3,20) -0.0001 -DE/DX = 0.0 ! ! D25 D(3,2,6,5) 0.0002 -DE/DX = 0.0 ! ! D26 D(3,2,6,7) 91.5576 -DE/DX = 0.0 ! ! D27 D(3,2,6,11) -107.2068 -DE/DX = 0.0 ! ! D28 D(3,2,6,13) 132.4339 -DE/DX = 0.0 ! ! D29 D(3,2,6,16) 155.4591 -DE/DX = 0.0 ! ! D30 D(21,2,6,5) 125.2383 -DE/DX = 0.0 ! ! D31 D(21,2,6,7) -143.2043 -DE/DX = 0.0 ! ! D32 D(21,2,6,11) 18.0314 -DE/DX = 0.0 ! ! D33 D(21,2,6,13) -102.3279 -DE/DX = 0.0 ! ! D34 D(21,2,6,16) -79.3028 -DE/DX = 0.0 ! ! D35 D(2,3,4,8) -33.6772 -DE/DX = 0.0 ! ! D36 D(2,3,4,14) 68.7321 -DE/DX = 0.0 ! ! D37 D(2,3,4,19) 169.2273 -DE/DX = 0.0 ! ! D38 D(20,3,4,8) 156.0384 -DE/DX = 0.0 ! ! D39 D(20,3,4,14) -101.5523 -DE/DX = 0.0 ! ! D40 D(20,3,4,19) -1.0571 -DE/DX = 0.0 ! ! D41 D(2,3,5,6) 0.0002 -DE/DX = 0.0 ! ! D42 D(2,3,5,8) -91.5575 -DE/DX = 0.0 ! ! D43 D(2,3,5,9) 107.2072 -DE/DX = 0.0 ! ! D44 D(2,3,5,14) -132.4335 -DE/DX = 0.0 ! ! D45 D(2,3,5,19) -155.459 -DE/DX = 0.0 ! ! D46 D(20,3,5,6) -125.238 -DE/DX = 0.0 ! ! D47 D(20,3,5,8) 143.2043 -DE/DX = 0.0 ! ! D48 D(20,3,5,9) -18.031 -DE/DX = 0.0 ! ! D49 D(20,3,5,14) 102.3283 -DE/DX = 0.0 ! ! D50 D(20,3,5,19) 79.3028 -DE/DX = 0.0 ! ! D51 D(3,4,8,7) 32.2122 -DE/DX = 0.0 ! ! D52 D(3,4,8,18) 155.9676 -DE/DX = 0.0 ! ! D53 D(3,4,8,23) -88.5127 -DE/DX = 0.0 ! ! D54 D(14,4,8,7) -92.8514 -DE/DX = 0.0 ! ! D55 D(14,4,8,18) 30.904 -DE/DX = 0.0 ! ! D56 D(14,4,8,23) 146.4237 -DE/DX = 0.0 ! ! D57 D(19,4,8,7) -169.87 -DE/DX = 0.0 ! ! D58 D(19,4,8,18) -46.1146 -DE/DX = 0.0 ! ! D59 D(19,4,8,23) 69.4052 -DE/DX = 0.0 ! ! D60 D(3,5,6,1) -25.5458 -DE/DX = 0.0 ! ! D61 D(3,5,6,2) -0.0001 -DE/DX = 0.0 ! ! D62 D(3,5,6,7) -54.6892 -DE/DX = 0.0 ! ! D63 D(3,5,6,11) 81.1764 -DE/DX = 0.0 ! ! D64 D(3,5,6,13) -127.0901 -DE/DX = 0.0 ! ! D65 D(3,5,6,16) -25.0694 -DE/DX = 0.0 ! ! D66 D(4,5,6,1) -0.0002 -DE/DX = 0.0 ! ! D67 D(4,5,6,2) 25.5455 -DE/DX = 0.0 ! ! D68 D(4,5,6,7) -29.1436 -DE/DX = 0.0 ! ! D69 D(4,5,6,11) 106.722 -DE/DX = 0.0 ! ! D70 D(4,5,6,13) -101.5445 -DE/DX = 0.0 ! ! D71 D(4,5,6,16) 0.4762 -DE/DX = 0.0 ! ! D72 D(8,5,6,1) 29.1433 -DE/DX = 0.0 ! ! D73 D(8,5,6,2) 54.689 -DE/DX = 0.0 ! ! D74 D(8,5,6,7) -0.0001 -DE/DX = 0.0 ! ! D75 D(8,5,6,11) 135.8655 -DE/DX = 0.0 ! ! D76 D(8,5,6,13) -72.4011 -DE/DX = 0.0 ! ! D77 D(8,5,6,16) 29.6196 -DE/DX = 0.0 ! ! D78 D(9,5,6,1) -106.7222 -DE/DX = 0.0 ! ! D79 D(9,5,6,2) -81.1765 -DE/DX = 0.0 ! ! D80 D(9,5,6,7) -135.8656 -DE/DX = 0.0 ! ! D81 D(9,5,6,11) 0.0 -DE/DX = 0.0 ! ! D82 D(9,5,6,13) 151.7334 -DE/DX = 0.0 ! ! D83 D(9,5,6,16) -106.2458 -DE/DX = 0.0 ! ! D84 D(14,5,6,1) 101.5443 -DE/DX = 0.0 ! ! D85 D(14,5,6,2) 127.09 -DE/DX = 0.0 ! ! D86 D(14,5,6,7) 72.4009 -DE/DX = 0.0 ! ! D87 D(14,5,6,11) -151.7335 -DE/DX = 0.0 ! ! D88 D(14,5,6,13) -0.0001 -DE/DX = 0.0 ! ! D89 D(14,5,6,16) 102.0206 -DE/DX = 0.0 ! ! D90 D(19,5,6,1) -0.4767 -DE/DX = 0.0 ! ! D91 D(19,5,6,2) 25.069 -DE/DX = 0.0 ! ! D92 D(19,5,6,7) -29.6201 -DE/DX = 0.0 ! ! D93 D(19,5,6,11) 106.2455 -DE/DX = 0.0 ! ! D94 D(19,5,6,13) -102.0211 -DE/DX = 0.0 ! ! D95 D(19,5,6,16) -0.0004 -DE/DX = 0.0 ! ! D96 D(3,5,8,7) 89.0028 -DE/DX = 0.0 ! ! D97 D(3,5,8,18) -160.2874 -DE/DX = 0.0 ! ! D98 D(3,5,8,23) -56.5281 -DE/DX = 0.0 ! ! D99 D(6,5,8,7) 0.0002 -DE/DX = 0.0 ! ! D100 D(6,5,8,18) 110.71 -DE/DX = 0.0 ! ! D101 D(6,5,8,23) -145.5306 -DE/DX = 0.0 ! ! D102 D(9,5,8,7) 114.7283 -DE/DX = 0.0 ! ! D103 D(9,5,8,18) -134.5619 -DE/DX = 0.0 ! ! D104 D(9,5,8,23) -30.8026 -DE/DX = 0.0 ! ! D105 D(14,5,8,7) -127.2183 -DE/DX = 0.0 ! ! D106 D(14,5,8,18) -16.5085 -DE/DX = 0.0 ! ! D107 D(14,5,8,23) 87.2509 -DE/DX = 0.0 ! ! D108 D(19,5,8,7) 151.431 -DE/DX = 0.0 ! ! D109 D(19,5,8,18) -97.8592 -DE/DX = 0.0 ! ! D110 D(19,5,8,23) 5.9001 -DE/DX = 0.0 ! ! D111 D(3,5,9,10) -86.9623 -DE/DX = 0.0 ! ! D112 D(3,5,9,15) 93.6196 -DE/DX = 0.0 ! ! D113 D(4,5,9,10) -111.6816 -DE/DX = 0.0 ! ! D114 D(4,5,9,15) 68.9004 -DE/DX = 0.0 ! ! D115 D(6,5,9,10) 0.3243 -DE/DX = 0.0 ! ! D116 D(6,5,9,15) -179.0937 -DE/DX = 0.0 ! ! D117 D(8,5,9,10) -107.9458 -DE/DX = 0.0 ! ! D118 D(8,5,9,15) 72.6361 -DE/DX = 0.0 ! ! D119 D(14,5,9,10) 153.9738 -DE/DX = 0.0 ! ! D120 D(14,5,9,15) -25.4443 -DE/DX = 0.0 ! ! D121 D(19,5,9,10) -134.8947 -DE/DX = 0.0 ! ! D122 D(19,5,9,15) 45.6872 -DE/DX = 0.0 ! ! D123 D(2,6,7,8) -89.0025 -DE/DX = 0.0 ! ! D124 D(2,6,7,17) 160.2878 -DE/DX = 0.0 ! ! D125 D(2,6,7,22) 56.5294 -DE/DX = 0.0 ! ! D126 D(5,6,7,8) 0.0002 -DE/DX = 0.0 ! ! D127 D(5,6,7,17) -110.7095 -DE/DX = 0.0 ! ! D128 D(5,6,7,22) 145.5321 -DE/DX = 0.0 ! ! D129 D(11,6,7,8) -114.7276 -DE/DX = 0.0 ! ! D130 D(11,6,7,17) 134.5626 -DE/DX = 0.0 ! ! D131 D(11,6,7,22) 30.8042 -DE/DX = 0.0 ! ! D132 D(13,6,7,8) 127.2188 -DE/DX = 0.0 ! ! D133 D(13,6,7,17) 16.5091 -DE/DX = 0.0 ! ! D134 D(13,6,7,22) -87.2493 -DE/DX = 0.0 ! ! D135 D(16,6,7,8) -151.4307 -DE/DX = 0.0 ! ! D136 D(16,6,7,17) 97.8596 -DE/DX = 0.0 ! ! D137 D(16,6,7,22) -5.8988 -DE/DX = 0.0 ! ! D138 D(1,6,11,10) 111.6815 -DE/DX = 0.0 ! ! D139 D(1,6,11,12) -68.9004 -DE/DX = 0.0 ! ! D140 D(2,6,11,10) 86.9624 -DE/DX = 0.0 ! ! D141 D(2,6,11,12) -93.6195 -DE/DX = 0.0 ! ! D142 D(5,6,11,10) -0.3243 -DE/DX = 0.0 ! ! D143 D(5,6,11,12) 179.0938 -DE/DX = 0.0 ! ! D144 D(7,6,11,10) 107.9456 -DE/DX = 0.0 ! ! D145 D(7,6,11,12) -72.6363 -DE/DX = 0.0 ! ! D146 D(13,6,11,10) -153.9737 -DE/DX = 0.0 ! ! D147 D(13,6,11,12) 25.4443 -DE/DX = 0.0 ! ! D148 D(16,6,11,10) 134.8947 -DE/DX = 0.0 ! ! D149 D(16,6,11,12) -45.6872 -DE/DX = 0.0 ! ! D150 D(1,7,8,4) -0.0004 -DE/DX = 0.0 ! ! D151 D(1,7,8,5) -47.2884 -DE/DX = 0.0 ! ! D152 D(1,7,8,18) -123.8307 -DE/DX = 0.0 ! ! D153 D(1,7,8,23) 119.8069 -DE/DX = 0.0 ! ! D154 D(6,7,8,4) 47.2879 -DE/DX = 0.0 ! ! D155 D(6,7,8,5) -0.0001 -DE/DX = 0.0 ! ! D156 D(6,7,8,18) -76.5425 -DE/DX = 0.0 ! ! D157 D(6,7,8,23) 167.0951 -DE/DX = 0.0 ! ! D158 D(17,7,8,4) 123.83 -DE/DX = 0.0 ! ! D159 D(17,7,8,5) 76.542 -DE/DX = 0.0 ! ! D160 D(17,7,8,18) -0.0004 -DE/DX = 0.0 ! ! D161 D(17,7,8,23) -116.3627 -DE/DX = 0.0 ! ! D162 D(22,7,8,4) -119.8077 -DE/DX = 0.0 ! ! D163 D(22,7,8,5) -167.0957 -DE/DX = 0.0 ! ! D164 D(22,7,8,18) 116.3619 -DE/DX = 0.0 ! ! D165 D(22,7,8,23) -0.0004 -DE/DX = 0.0 ! ! D166 D(5,9,10,11) -0.5275 -DE/DX = 0.0 ! ! D167 D(15,9,10,11) 179.0119 -DE/DX = 0.0 ! ! D168 D(9,10,11,6) 0.5275 -DE/DX = 0.0 ! ! D169 D(9,10,11,12) -179.012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.316782 1.357352 0.279216 2 6 0 -0.880285 0.700099 1.427294 3 6 0 -0.879893 -0.697142 1.428832 4 6 0 -1.316023 -1.357164 0.282204 5 6 0 0.288679 -0.705125 -1.012283 6 6 0 0.288287 0.703363 -1.013831 7 6 0 -2.399722 0.760356 -0.552963 8 6 0 -2.399299 -0.762608 -0.551283 9 6 0 1.463842 -1.139285 -0.207113 10 8 0 2.142827 0.001040 0.265972 11 6 0 1.463209 1.139945 -0.209618 12 8 0 1.939784 2.220372 0.099155 13 1 0 -0.117066 1.347084 -1.798564 14 1 0 -0.116318 -1.350793 -1.795599 15 8 0 1.941017 -2.218766 0.104033 16 1 0 -1.165090 2.444299 0.175557 17 1 0 -2.331232 1.142090 -1.606262 18 1 0 -2.330604 -1.146627 -1.603737 19 1 0 -1.163722 -2.444252 0.180937 20 1 0 -0.397634 -1.251874 2.248031 21 1 0 -0.398338 1.256903 2.245271 22 1 0 -3.382114 1.128616 -0.143783 23 1 0 -3.381484 -1.130510 -0.141283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.394459 1.397242 0.000000 4 C 2.714517 2.394458 1.393052 0.000000 5 C 2.915353 3.048387 2.706412 2.162387 0.000000 6 C 2.162387 2.706412 3.048387 2.915354 1.408489 7 C 1.490531 2.496746 2.891659 2.521071 3.096144 8 C 2.521071 2.891658 2.496745 1.490531 2.727828 9 C 3.768499 3.398464 2.892214 2.830999 1.489229 10 O 3.716000 3.313089 3.313086 3.715996 2.360185 11 C 2.831003 2.892215 3.398461 3.768498 2.329823 12 O 3.373789 3.468137 4.269720 4.840718 3.538358 13 H 2.399291 3.377463 3.895748 3.616635 2.234822 14 H 3.616631 3.895747 3.377464 2.399291 1.092929 15 O 4.840720 4.269724 3.468136 3.373784 2.503497 16 H 1.102366 2.165685 3.394213 3.805953 3.666507 17 H 2.151853 3.391617 3.834182 3.292905 3.260206 18 H 3.292910 3.834185 3.391618 2.151853 2.721283 19 H 3.805952 3.394213 2.165685 1.102366 2.560821 20 H 3.395457 2.171810 1.100631 2.172326 3.376330 21 H 2.172326 1.100631 2.171810 3.395457 3.864350 22 H 2.120576 2.985140 3.473848 3.260261 4.194236 23 H 3.260256 3.473839 2.985134 2.120576 3.796009 6 7 8 9 10 6 C 0.000000 7 C 2.727827 0.000000 8 C 3.096150 1.522966 0.000000 9 C 2.329823 4.319187 3.896691 0.000000 10 O 2.360185 4.677817 4.677817 1.408961 0.000000 11 C 1.489229 3.896692 4.319191 2.279232 1.408961 12 O 2.503497 4.624740 5.305552 3.406995 2.234835 13 H 1.092929 2.665762 3.348895 3.348734 3.343840 14 H 2.234821 3.348885 2.665762 2.250540 3.343840 15 O 3.538358 5.305547 4.624736 1.220568 2.234836 16 H 2.560821 2.211498 3.512239 4.460919 4.113394 17 H 2.721275 1.122430 2.178414 4.643800 4.982416 18 H 3.260222 2.178414 1.122430 4.043320 4.982423 19 H 3.666508 3.512238 2.211497 2.959326 4.113387 20 H 3.864348 3.987856 3.475946 3.083100 3.457209 21 H 3.376330 3.475947 3.987855 3.901746 3.457215 22 H 3.796007 1.126117 2.169957 5.350765 5.653699 23 H 4.194240 2.169957 1.126117 4.845781 5.653696 11 12 13 14 15 11 C 0.000000 12 O 1.220568 0.000000 13 H 2.250539 2.931656 0.000000 14 H 3.348734 4.535512 2.697879 0.000000 15 O 3.406995 4.439141 4.535512 2.931656 0.000000 16 H 2.959333 3.113876 2.489858 4.403193 5.603320 17 H 4.043316 4.723634 2.231935 3.340084 5.698472 18 H 4.643813 5.698486 3.340105 2.231940 4.723633 19 H 4.460915 5.603316 4.403197 2.489860 3.113866 20 H 3.901740 4.705070 4.817493 4.054611 3.316760 21 H 3.083102 3.316761 4.054608 4.817494 4.705078 22 H 4.845784 5.438157 3.666957 4.420565 6.293021 23 H 5.350765 6.293021 4.420574 3.666960 5.438152 16 17 18 19 20 16 H 0.000000 17 H 2.496100 0.000000 18 H 4.173615 2.288718 0.000000 19 H 4.888554 4.173608 2.496098 0.000000 20 H 4.306487 4.932083 4.310866 2.506298 0.000000 21 H 2.506298 4.310866 4.932086 4.306487 2.508779 22 H 2.597729 1.800939 2.900668 4.218067 4.504956 23 H 4.218063 2.900673 1.800939 2.597732 3.824514 21 22 23 21 H 0.000000 22 H 3.824520 0.000000 23 H 4.504946 2.259128 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 1.303470 -1.357260 0.296929 2 6 0 0.846099 -0.698624 1.436054 3 6 0 0.846097 0.698618 1.436055 4 6 0 1.303468 1.357258 0.296933 5 6 0 -0.277315 0.704244 -1.026175 6 6 0 -0.277317 -0.704245 -1.026175 7 6 0 2.401731 -0.761482 -0.515817 8 6 0 2.401733 0.761484 -0.515810 9 6 0 -1.466979 1.139617 -0.243261 10 8 0 -2.154903 0.000002 0.218486 11 6 0 -1.466982 -1.139615 -0.243260 12 8 0 -1.949486 -2.219569 0.057864 13 1 0 0.142228 -1.348941 -1.802605 14 1 0 0.142232 1.348938 -1.802605 15 8 0 -1.949480 2.219572 0.057863 16 1 0 1.153387 -2.444278 0.191683 17 1 0 2.352538 -1.144354 -1.569779 18 1 0 2.352548 1.144364 -1.569770 19 1 0 1.153383 2.444276 0.191689 20 1 0 0.348998 1.254385 2.245626 21 1 0 0.349002 -1.254394 2.245624 22 1 0 3.376310 -1.129566 -0.088209 23 1 0 3.376310 1.129562 -0.088193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578004 0.8580968 0.6509529 ********************************************************************** 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 4.083420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150354 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150354 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083420 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206894 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206894 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140039 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.258665 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.678884 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265265 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826732 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826732 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265265 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861276 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909897 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861276 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847285 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847285 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900622 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900622 Mulliken atomic charges: 1 1 C -0.083420 2 C -0.150354 3 C -0.150354 4 C -0.083420 5 C -0.206894 6 C -0.206894 7 C -0.140039 8 C -0.140039 9 C 0.321116 10 O -0.258665 11 C 0.321116 12 O -0.265265 13 H 0.173268 14 H 0.173268 15 O -0.265265 16 H 0.138724 17 H 0.090103 18 H 0.090103 19 H 0.138724 20 H 0.152715 21 H 0.152715 22 H 0.099378 23 H 0.099378 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055304 2 C 0.002361 3 C 0.002361 4 C 0.055304 5 C -0.033626 6 C -0.033626 7 C 0.049443 8 C 0.049443 9 C 0.321116 10 O -0.258665 11 C 0.321116 12 O -0.265265 15 O -0.265265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.066518 2 C -0.188996 3 C -0.188995 4 C -0.066518 5 C -0.150691 6 C -0.150691 7 C -0.041900 8 C -0.041900 9 C 1.115000 10 O -0.809748 11 C 1.115000 12 O -0.711024 13 H 0.116794 14 H 0.116794 15 O -0.711024 16 H 0.098173 17 H 0.036084 18 H 0.036085 19 H 0.098173 20 H 0.147450 21 H 0.147450 22 H 0.050500 23 H 0.050500 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031655 2 C -0.041546 3 C -0.041546 4 C 0.031655 5 C -0.033897 6 C -0.033896 7 C 0.044684 8 C 0.044685 9 C 1.115000 10 O -0.809748 11 C 1.115000 12 O -0.711024 13 H 0.000000 14 H 0.000000 15 O -0.711024 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 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= 4.686221632631D+02 E-N=-8.394477300762D+02 KE=-4.711706136929D+01 Exact polarizability: 98.589 0.000 121.594 0.849 0.000 82.628 Approx polarizability: 66.325 0.000 116.029 0.815 0.000 72.225 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -806.3858 -1.5411 -1.3454 -0.3836 -0.0104 0.5230 Low frequencies --- 1.5148 62.4317 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 -- -806.3858 62.4317 111.7387 Red. masses -- 6.7021 4.3327 6.8013 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5726 1.5333 3.4381 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.07 0.25 0.09 -0.03 -0.12 0.13 0.00 0.05 2 6 0.02 -0.09 -0.06 0.06 -0.16 -0.06 0.27 0.00 0.11 3 6 0.02 0.09 -0.06 -0.06 -0.16 0.06 0.27 0.00 0.11 4 6 0.24 0.07 0.25 -0.09 -0.03 0.12 0.13 0.00 0.05 5 6 -0.23 -0.12 -0.23 0.02 -0.06 -0.03 0.01 0.00 0.17 6 6 -0.23 0.12 -0.23 -0.02 -0.06 0.03 0.01 0.00 0.17 7 6 -0.01 0.00 0.00 0.01 0.11 -0.11 0.04 0.00 -0.07 8 6 -0.01 0.00 0.00 -0.01 0.11 0.11 0.04 0.00 -0.07 9 6 -0.02 0.00 0.01 0.02 0.02 -0.08 -0.11 0.00 -0.01 10 8 -0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 -0.10 11 6 -0.02 0.00 0.01 -0.02 0.02 0.08 -0.11 0.00 -0.01 12 8 0.01 0.00 0.00 -0.03 0.05 0.19 -0.20 0.01 -0.15 13 1 0.28 -0.12 0.26 -0.09 -0.10 0.03 0.04 0.01 0.17 14 1 0.28 0.12 0.26 0.09 -0.10 -0.03 0.04 -0.01 0.17 15 8 0.01 0.00 0.00 0.03 0.05 -0.19 -0.20 -0.01 -0.15 16 1 0.06 -0.02 0.03 0.18 -0.04 -0.19 0.12 0.00 0.07 17 1 -0.08 -0.01 0.01 -0.07 0.27 -0.17 -0.06 0.00 -0.06 18 1 -0.08 0.01 0.01 0.07 0.27 0.17 -0.06 0.00 -0.06 19 1 0.06 0.02 0.03 -0.18 -0.04 0.19 0.12 0.00 0.07 20 1 -0.22 -0.05 -0.10 -0.11 -0.27 0.09 0.38 0.00 0.17 21 1 -0.22 0.05 -0.10 0.11 -0.27 -0.09 0.38 0.00 0.17 22 1 0.04 0.02 -0.08 0.06 0.07 -0.25 0.09 0.00 -0.17 23 1 0.04 -0.02 -0.08 -0.06 0.07 0.25 0.09 0.00 -0.17 4 5 6 A A A Frequencies -- 113.6033 166.3794 188.0491 Red. masses -- 7.1834 15.5206 2.2253 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 -0.07 -0.06 -0.02 0.00 -0.01 0.09 -0.05 0.03 2 6 -0.07 -0.08 -0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 3 6 0.07 -0.08 0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 4 6 0.11 -0.07 0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 5 6 -0.02 0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 6 6 0.02 0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 7 6 -0.02 -0.14 0.02 -0.01 0.00 0.02 0.13 0.01 0.12 8 6 0.02 -0.14 -0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 9 6 -0.11 0.08 -0.02 0.07 0.00 0.08 -0.01 0.03 0.00 10 8 0.00 0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 11 6 0.11 0.08 0.02 0.07 0.00 0.08 0.01 0.03 0.00 12 8 0.32 0.02 0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 13 1 0.02 0.26 -0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 14 1 -0.02 0.26 0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 15 8 -0.32 0.02 -0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 16 1 -0.24 -0.05 -0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 17 1 0.06 -0.16 0.02 0.01 0.00 0.02 0.38 -0.17 0.18 18 1 -0.06 -0.16 -0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 19 1 0.24 -0.05 0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 20 1 0.15 -0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 21 1 -0.15 -0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 22 1 -0.07 -0.16 0.12 -0.01 0.00 0.04 0.11 0.24 0.37 23 1 0.07 -0.16 -0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 7 8 9 A A A Frequencies -- 221.7806 241.4431 340.3415 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 0.10 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 2 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 3 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 4 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 5 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 6 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 7 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 8 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 9 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 10 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 11 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 12 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 13 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 14 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 15 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 16 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 17 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 18 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 19 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 20 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.14 21 1 -0.24 0.00 -0.26 0.24 0.00 0.17 -0.31 0.00 -0.14 22 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 0.03 0.00 -0.33 23 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.33 10 11 12 A A A Frequencies -- 392.2925 447.5278 492.3749 Red. masses -- 10.8463 7.7056 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4977 0.2209 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 2 6 -0.04 0.00 0.03 -0.03 0.02 0.00 0.17 -0.01 0.08 3 6 -0.04 0.00 0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 4 6 0.03 0.01 0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 5 6 0.17 0.02 -0.10 0.20 0.02 0.32 0.00 0.01 0.02 6 6 0.17 -0.02 -0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 7 6 -0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 8 6 -0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 9 6 0.14 0.01 -0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 10 8 0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 11 6 0.14 -0.01 -0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 12 8 -0.32 0.28 0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 13 1 0.20 0.01 -0.11 -0.09 0.18 -0.37 -0.03 0.05 -0.07 14 1 0.20 -0.01 -0.11 0.09 0.18 0.37 0.03 0.05 0.07 15 8 -0.32 -0.28 0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 16 1 0.10 -0.02 0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 17 1 -0.17 0.01 -0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 18 1 -0.17 -0.01 -0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 19 1 0.10 0.02 0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 20 1 -0.07 0.00 0.01 0.10 0.06 0.02 -0.53 -0.06 -0.26 21 1 -0.07 0.00 0.01 -0.10 0.06 -0.02 0.53 -0.06 0.26 22 1 0.01 0.00 -0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 23 1 0.01 0.00 -0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 13 14 15 A A A Frequencies -- 549.6574 583.1999 600.5821 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8653 0.8281 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 0.05 0.31 0.02 2 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 3 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 4 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 5 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 6 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 7 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 8 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 9 6 0.23 0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 10 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 11 6 -0.23 0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 12 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 13 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 14 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 15 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 16 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 0.07 0.30 0.00 17 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 18 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 19 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 20 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 21 1 0.05 -0.02 0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 22 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 23 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 16 17 18 A A A Frequencies -- 677.8534 698.3406 732.3189 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 -0.03 0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 -0.02 2 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 3 6 -0.01 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 4 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 0.02 5 6 -0.05 -0.03 -0.11 0.11 -0.03 -0.04 -0.22 -0.17 -0.11 6 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 0.22 -0.17 0.11 7 6 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 8 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 9 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 0.09 0.05 0.31 10 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 0.02 0.00 11 6 0.26 0.04 0.36 -0.06 0.39 -0.06 -0.09 0.05 -0.31 12 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 0.09 0.10 0.03 13 1 -0.31 -0.09 -0.15 -0.01 -0.25 0.13 0.41 -0.19 0.20 14 1 -0.31 0.09 -0.15 -0.01 0.25 0.13 -0.41 -0.19 -0.20 15 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 -0.09 0.10 -0.03 16 1 -0.21 0.15 -0.18 0.00 -0.02 0.02 0.15 -0.05 0.12 17 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 18 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 0.03 19 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 -0.15 -0.05 -0.12 20 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 21 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 22 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 23 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 19 20 21 A A A Frequencies -- 773.3498 800.3256 801.8205 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2954 0.9296 62.5581 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 2 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 0.06 -0.01 0.01 3 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.01 0.01 4 6 -0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 5 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 0.01 -0.01 0.03 6 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 0.01 0.01 0.03 7 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 0.02 8 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 0.02 9 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 10 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.19 0.26 0.34 -0.23 0.03 -0.19 0.08 0.01 0.06 14 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 0.08 -0.01 0.06 15 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 -0.39 0.08 -0.27 17 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 -0.12 0.08 -0.01 18 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 -0.12 -0.08 -0.01 19 1 0.13 0.05 0.12 0.06 0.05 0.03 -0.39 -0.08 -0.27 20 1 0.04 -0.03 0.01 0.12 -0.02 0.07 -0.40 -0.06 -0.22 21 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 -0.40 0.06 -0.22 22 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 0.03 -0.07 -0.12 23 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 0.03 0.07 -0.12 22 23 24 A A A Frequencies -- 879.6769 895.8289 974.0039 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6594 15.7497 0.1912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 -0.01 0.08 -0.01 2 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 -0.10 -0.04 0.03 3 6 0.01 0.04 0.08 -0.05 0.01 -0.04 0.10 -0.04 -0.03 4 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 0.01 0.08 0.01 5 6 0.01 0.04 0.00 0.00 -0.02 0.02 -0.05 0.00 -0.01 6 6 -0.01 0.04 0.00 0.00 0.02 0.02 0.05 0.00 0.01 7 6 -0.07 0.02 -0.01 0.02 0.00 0.01 0.07 -0.03 0.01 8 6 0.07 0.02 0.01 0.02 0.00 0.01 -0.07 -0.03 -0.01 9 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 11 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 12 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.02 0.06 0.00 0.35 -0.09 0.31 -0.30 0.15 -0.31 14 1 -0.02 0.06 0.00 0.35 0.09 0.31 0.30 0.15 0.31 15 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 0.32 0.01 0.14 17 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 -0.09 -0.07 0.02 18 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 0.09 -0.07 -0.02 19 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 -0.32 0.01 -0.14 20 1 -0.17 0.01 -0.01 0.35 0.05 0.18 -0.22 -0.05 -0.21 21 1 0.17 0.01 0.01 0.35 -0.05 0.18 0.22 -0.05 0.21 22 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 0.12 -0.03 -0.14 23 1 0.15 0.02 -0.19 0.01 0.11 -0.09 -0.12 -0.03 0.14 25 26 27 A A A Frequencies -- 980.7585 982.9025 995.1548 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7849 6.1689 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 2 6 0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 3 6 0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 4 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 5 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 6 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 7 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 8 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.00 -0.04 0.08 9 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 12 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.24 -0.18 0.27 -0.22 0.11 -0.22 0.33 -0.15 0.31 14 1 0.24 0.18 0.27 0.22 0.11 0.22 -0.33 -0.15 -0.31 15 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.38 -0.05 0.23 0.20 -0.03 0.14 0.26 0.06 0.14 17 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 18 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 19 1 0.38 0.05 0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 20 1 -0.19 -0.01 -0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 21 1 -0.19 0.01 -0.14 -0.49 0.03 -0.26 -0.10 -0.08 0.02 22 1 -0.07 -0.16 -0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 23 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 28 29 30 A A A Frequencies -- 1058.7376 1060.3997 1071.3762 Red. masses -- 2.1779 1.6520 1.9842 Frc consts -- 1.4383 1.0944 1.3419 IR Inten -- 1.7683 2.3207 7.1401 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 2 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 3 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 4 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 5 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 6 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 7 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 8 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 9 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 10 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 11 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 12 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 13 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 14 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 15 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 16 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 17 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 18 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 19 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 20 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 21 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 22 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 23 1 -0.08 -0.17 0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 31 32 33 A A A Frequencies -- 1094.0644 1099.5464 1099.6983 Red. masses -- 1.5995 2.3310 1.7799 Frc consts -- 1.1280 1.6604 1.2683 IR Inten -- 5.1847 7.7831 13.9640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 4 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 5 6 -0.11 -0.03 0.06 -0.12 0.01 0.10 0.04 0.02 0.01 6 6 -0.11 0.03 0.06 -0.12 -0.01 0.10 -0.04 0.02 -0.01 7 6 0.03 -0.03 -0.02 0.01 -0.02 0.00 0.10 0.01 -0.02 8 6 0.03 0.03 -0.02 0.01 0.02 0.00 -0.10 0.01 0.02 9 6 0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 10 8 0.03 0.00 -0.02 0.16 0.00 -0.10 0.00 -0.06 0.00 11 6 0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.01 0.00 12 8 0.02 0.05 -0.02 0.04 0.06 -0.02 0.00 0.02 0.00 13 1 0.27 0.55 -0.16 -0.43 -0.42 0.28 0.01 -0.12 0.14 14 1 0.27 -0.55 -0.16 -0.43 0.42 0.28 -0.01 -0.12 -0.14 15 8 0.02 -0.05 -0.02 0.04 -0.06 -0.02 0.00 0.02 0.00 16 1 0.03 -0.03 0.16 -0.03 0.00 0.05 0.05 -0.11 0.16 17 1 0.06 0.05 -0.05 -0.01 -0.03 0.01 0.08 0.25 -0.10 18 1 0.06 -0.05 -0.05 -0.01 0.03 0.01 -0.08 0.25 0.10 19 1 0.03 0.03 0.16 -0.03 0.00 0.05 -0.05 -0.11 -0.16 20 1 -0.02 -0.03 0.01 0.00 -0.01 0.01 0.14 0.34 -0.19 21 1 -0.02 0.03 0.01 0.00 0.01 0.01 -0.14 0.34 0.19 22 1 -0.05 -0.19 0.01 -0.01 -0.03 0.03 0.23 0.18 -0.22 23 1 -0.05 0.19 0.01 -0.01 0.03 0.03 -0.23 0.18 0.22 34 35 36 A A A Frequencies -- 1165.4636 1170.7369 1182.0129 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6769 1.5630 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 0.02 0.00 0.00 0.05 0.04 0.01 2 6 0.02 0.03 -0.04 0.00 0.01 0.00 0.01 0.02 -0.04 3 6 0.02 -0.03 -0.04 0.00 0.01 0.00 0.01 -0.02 -0.04 4 6 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 -0.04 0.01 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 6 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 7 6 0.00 0.00 0.05 0.04 0.00 0.07 -0.04 -0.02 0.02 8 6 0.00 0.00 0.05 -0.04 0.00 -0.07 -0.04 0.02 0.02 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.12 0.06 0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 14 1 0.12 -0.06 0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 0.03 0.19 0.09 0.00 -0.12 -0.28 0.05 0.34 17 1 -0.26 -0.35 0.19 0.05 0.41 -0.09 0.00 0.11 -0.03 18 1 -0.26 0.35 0.19 -0.05 0.41 0.09 0.00 -0.11 -0.03 19 1 -0.05 -0.03 0.19 -0.09 0.00 0.12 -0.28 -0.05 0.34 20 1 0.03 -0.01 -0.05 0.01 0.05 -0.02 0.13 0.38 -0.25 21 1 0.03 0.01 -0.05 -0.01 0.05 0.02 0.13 -0.38 -0.25 22 1 0.22 0.36 -0.16 -0.16 -0.51 0.07 -0.12 -0.14 0.11 23 1 0.22 -0.36 -0.16 0.16 -0.51 -0.07 -0.12 0.14 0.11 37 38 39 A A A Frequencies -- 1201.5385 1204.1034 1208.9259 Red. masses -- 1.4137 1.1495 3.0677 Frc consts -- 1.2025 0.9819 2.6415 IR Inten -- 1.1213 33.1080 234.0084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 2 6 -0.02 -0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 -0.02 0.05 0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 4 6 -0.03 0.08 -0.02 0.01 0.01 -0.02 0.02 0.00 0.00 5 6 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 6 6 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 7 6 0.02 -0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 8 6 0.02 0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 9 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 10 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 11 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 12 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 13 1 0.07 -0.01 0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 14 1 0.07 0.01 0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 16 1 0.14 -0.09 -0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 17 1 0.02 -0.08 0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 18 1 0.02 0.08 0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 19 1 0.14 0.09 -0.15 0.33 0.01 -0.46 0.18 0.00 -0.31 20 1 0.04 0.56 -0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 21 1 0.04 -0.56 -0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 22 1 0.13 0.12 -0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 23 1 0.13 -0.12 -0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 40 41 42 A A A Frequencies -- 1240.4244 1306.5492 1335.6765 Red. masses -- 1.1164 2.8470 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6938 10.9640 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.05 -0.02 0.06 2 6 -0.01 0.01 0.02 0.00 0.01 0.01 -0.01 0.06 0.04 3 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 0.06 -0.04 4 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 -0.02 -0.06 5 6 -0.02 0.01 0.00 0.19 -0.08 -0.16 -0.01 0.01 0.01 6 6 -0.02 -0.01 0.00 -0.19 -0.08 0.16 0.01 0.01 -0.01 7 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 8 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 9 6 0.00 0.00 0.00 -0.08 -0.04 0.05 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.08 -0.04 -0.05 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 13 1 0.03 0.00 0.02 0.23 0.56 -0.17 -0.03 -0.04 0.01 14 1 0.03 0.00 0.02 -0.23 0.56 0.17 0.03 -0.04 -0.01 15 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 16 1 -0.17 -0.01 0.20 0.05 -0.01 -0.02 0.21 -0.02 -0.30 17 1 0.25 0.39 -0.14 0.02 0.01 -0.01 0.15 0.22 -0.10 18 1 0.25 -0.39 -0.14 -0.02 0.01 0.01 -0.15 0.22 0.10 19 1 -0.17 0.01 0.20 -0.05 -0.01 0.02 -0.21 -0.02 0.30 20 1 -0.02 -0.04 0.03 -0.01 -0.08 0.05 -0.07 -0.39 0.22 21 1 -0.02 0.04 0.03 0.01 -0.08 -0.05 0.07 -0.39 -0.22 22 1 0.19 0.35 -0.16 0.04 0.03 -0.05 0.11 0.21 -0.07 23 1 0.19 -0.35 -0.16 -0.04 0.03 0.05 -0.11 0.21 0.07 43 44 45 A A A Frequencies -- 1391.4346 1391.4887 1403.8565 Red. masses -- 1.1131 8.0482 1.4331 Frc consts -- 1.2697 9.1813 1.6641 IR Inten -- 2.6338 207.6053 10.5639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 2 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 3 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 4 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 5 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 6 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 7 6 -0.03 0.05 0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 8 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 9 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 10 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 11 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 12 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 13 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 14 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 15 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 16 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 17 1 0.44 -0.24 0.08 -0.15 0.06 -0.02 0.48 -0.12 0.03 18 1 -0.44 -0.24 -0.08 -0.15 -0.06 -0.02 0.48 0.12 0.03 19 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 20 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 21 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 22 1 0.07 -0.25 -0.41 -0.02 0.08 0.14 0.11 -0.17 -0.42 23 1 -0.07 -0.25 0.41 -0.02 -0.08 0.14 0.11 0.17 -0.42 46 47 48 A A A Frequencies -- 1408.2404 1441.4027 1480.0433 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 -0.03 -0.05 0.01 -0.07 -0.08 0.04 0.15 -0.06 -0.07 2 6 0.00 -0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.08 3 6 0.00 0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.08 4 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 7 6 0.03 0.21 -0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 8 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 13 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 14 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 16 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 17 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.05 18 1 0.21 0.37 0.16 0.26 -0.35 -0.10 -0.08 0.10 0.05 19 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 20 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 21 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 22 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 -0.13 -0.16 0.09 23 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 -0.13 0.16 0.09 49 50 51 A A A Frequencies -- 1544.9560 1672.4983 1695.3798 Red. masses -- 4.5390 9.5412 8.4343 Frc consts -- 6.3832 15.7248 14.2835 IR Inten -- 2.8012 13.5528 18.2360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 -0.21 0.13 0.34 2 6 0.05 0.24 -0.11 -0.07 0.43 0.17 0.14 -0.19 -0.31 3 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 -0.14 -0.19 0.31 4 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 0.21 0.13 -0.34 5 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 -0.02 -0.01 0.00 6 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 0.02 -0.01 0.00 7 6 0.06 0.03 -0.06 -0.03 0.01 0.01 0.07 0.01 -0.06 8 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 -0.07 0.01 0.06 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 -0.05 0.01 -0.04 14 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 0.05 0.01 0.04 15 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 16 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 0.11 0.15 -0.08 17 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 0.14 0.05 -0.04 18 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 -0.14 0.05 0.04 19 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 -0.11 0.15 0.08 20 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 -0.04 0.30 0.00 21 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 0.04 0.30 0.00 22 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 0.03 0.01 -0.04 23 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 -0.03 0.01 0.04 52 53 54 A A A Frequencies -- 2099.3514 2175.7810 2985.5539 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7937 199.7997 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 9 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 10 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 12 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 13 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 14 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 15 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 16 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 19 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 0.20 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 -0.20 55 56 57 A A A Frequencies -- 3008.0719 3078.3856 3079.2751 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2902 6.3387 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 0.00 0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 8 6 0.04 0.00 0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 -0.14 -0.36 0.04 0.19 0.55 0.04 0.18 0.53 18 1 0.00 0.14 -0.36 0.04 -0.19 0.55 -0.04 0.18 -0.53 19 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 -0.51 0.20 -0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.18 23 1 -0.51 -0.20 -0.21 -0.34 -0.12 -0.17 0.36 0.13 0.18 58 59 60 A A A Frequencies -- 3164.4633 3165.4307 3179.5150 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6864 10.5004 46.0260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 2 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 3 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 4 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 0.68 0.07 0.09 0.67 0.07 -0.02 -0.16 -0.02 17 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 1 -0.09 0.68 -0.07 0.09 -0.67 0.07 0.02 -0.16 0.02 20 1 0.07 -0.08 -0.12 -0.08 0.10 0.14 0.31 -0.35 -0.51 21 1 -0.07 -0.08 0.12 -0.08 -0.10 0.14 -0.31 -0.35 0.51 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8852 3220.1754 3226.9858 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8729 52.8119 86.2491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 6 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.02 -0.02 -0.28 0.42 0.50 -0.27 0.42 0.50 14 1 0.01 0.02 -0.02 0.28 0.42 -0.50 -0.27 -0.42 0.50 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.18 0.02 0.00 0.02 0.00 0.00 0.02 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 -0.18 0.02 0.00 0.02 0.00 0.00 -0.02 0.00 20 1 0.30 -0.34 -0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 21 1 0.30 0.34 -0.50 0.00 0.00 0.00 0.01 0.01 -0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.839112103.190712772.46038 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 485714.7 (Joules/Mol) 116.08861 (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) 319.09 347.38 489.67 564.42 643.89 708.42 790.83 839.09 864.10 975.28 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 2073.85 2129.45 2222.84 2406.35 2439.27 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.95 4554.34 4574.61 4589.53 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 0.340052D-68 -68.468455 -157.654444 Total V=0 0.421683D+17 16.624986 38.280445 Vib (Bot) 0.351649D-82 -82.453891 -189.857100 Vib (Bot) 1 0.330670D+01 0.519395 1.195952 Vib (Bot) 2 0.183227D+01 0.262990 0.605556 Vib (Bot) 3 0.180147D+01 0.255626 0.588601 Vib (Bot) 4 0.121266D+01 0.083739 0.192817 Vib (Bot) 5 0.106505D+01 0.027370 0.063021 Vib (Bot) 6 0.891222D+00 -0.050014 -0.115162 Vib (Bot) 7 0.811585D+00 -0.090666 -0.208766 Vib (Bot) 8 0.545467D+00 -0.263232 -0.606113 Vib (Bot) 9 0.456894D+00 -0.340185 -0.783304 Vib (Bot) 10 0.383956D+00 -0.415719 -0.957228 Vib (Bot) 11 0.336049D+00 -0.473598 -1.090499 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253150 Vib (Bot) 13 0.260448D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392408 Vib (V=0) 0.436064D+03 2.639550 6.077789 Vib (V=0) 1 0.384429D+01 0.584816 1.346590 Vib (V=0) 2 0.239927D+01 0.380079 0.875163 Vib (V=0) 3 0.236957D+01 0.374669 0.862707 Vib (V=0) 4 0.181170D+01 0.258085 0.594263 Vib (V=0) 5 0.167658D+01 0.224423 0.516754 Vib (V=0) 6 0.152190D+01 0.182386 0.419958 Vib (V=0) 7 0.145324D+01 0.162338 0.373797 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 0.053238 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 13.850326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000058 0.000000120 -0.000000242 2 6 0.000000037 0.000000131 -0.000000023 3 6 0.000000075 -0.000000093 -0.000000004 4 6 0.000000037 -0.000000161 -0.000000193 5 6 -0.000000096 -0.000000219 0.000000025 6 6 -0.000000007 0.000000165 0.000000088 7 6 -0.000000075 0.000000008 0.000000109 8 6 -0.000000074 0.000000049 0.000000030 9 6 0.000000140 0.000000025 -0.000000055 10 8 0.000000001 0.000000014 0.000000048 11 6 0.000000106 0.000000021 0.000000020 12 8 -0.000000006 -0.000000019 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WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 18:27:37 2011. 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: H:\Module3\DA_endo_unfreeze_coordinate_AM1.chk Charge = 0 Multiplicity = 1 C,0,-1.3167824404,1.3573516035,0.2792158946 C,0,-0.8802850844,0.700099062,1.4272941399 C,0,-0.8798934678,-0.6971417654,1.4288318731 C,0,-1.3160230996,-1.3571639809,0.2822037197 C,0,0.2886785513,-0.705124716,-1.0122829264 C,0,0.2882872325,0.703363418,-1.0138309338 C,0,-2.3997217822,0.7603563266,-0.5529634566 C,0,-2.3992987786,-0.7626084256,-0.5512832191 C,0,1.4638422612,-1.1392852186,-0.2071130564 O,0,2.1428274491,0.0010399143,0.2659724815 C,0,1.4632090876,1.1399451434,-0.2096177177 O,0,1.9397842085,2.2203720118,0.0991550781 H,0,-0.1170662241,1.3470841281,-1.7985643511 H,0,-0.1163177432,-1.3507934072,-1.7955991383 O,0,1.9410174485,-2.2187659647,0.1040329941 H,0,-1.1650898317,2.4442989828,0.1755573597 H,0,-2.3312323468,1.1420896743,-1.6062618849 H,0,-2.3306039551,-1.1466270968,-1.6037371501 H,0,-1.1637217769,-2.4442516157,0.1809370823 H,0,-0.3976342225,-1.2518741279,2.2480310902 H,0,-0.3983383934,1.2569033882,2.2452707141 H,0,-3.3821143959,1.1286161098,-0.143782611 H,0,-3.381483936,-1.1305102539,-0.141283082 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1624 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.3993 calculate D2E/DX2 analytically ! ! R5 R(1,16) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.3972 calculate D2E/DX2 analytically ! ! R7 R(2,6) 2.7064 calculate D2E/DX2 analytically ! ! R8 R(2,21) 1.1006 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R10 R(3,5) 2.7064 calculate D2E/DX2 analytically ! ! R11 R(3,20) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(4,5) 2.1624 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.4905 calculate D2E/DX2 analytically ! ! R14 R(4,14) 2.3993 calculate D2E/DX2 analytically ! ! R15 R(4,19) 1.1024 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.4085 calculate D2E/DX2 analytically ! ! R17 R(5,8) 2.7278 calculate D2E/DX2 analytically ! ! R18 R(5,9) 1.4892 calculate D2E/DX2 analytically ! ! R19 R(5,14) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(5,19) 2.5608 calculate D2E/DX2 analytically ! ! R21 R(6,7) 2.7278 calculate D2E/DX2 analytically ! ! R22 R(6,11) 1.4892 calculate D2E/DX2 analytically ! ! R23 R(6,13) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(6,16) 2.5608 calculate D2E/DX2 analytically ! ! R25 R(7,8) 1.523 calculate D2E/DX2 analytically ! ! R26 R(7,17) 1.1224 calculate D2E/DX2 analytically ! ! R27 R(7,22) 1.1261 calculate D2E/DX2 analytically ! ! R28 R(8,18) 1.1224 calculate D2E/DX2 analytically ! ! R29 R(8,23) 1.1261 calculate D2E/DX2 analytically ! ! R30 R(9,10) 1.409 calculate D2E/DX2 analytically ! ! R31 R(9,15) 1.2206 calculate D2E/DX2 analytically ! ! R32 R(10,11) 1.409 calculate D2E/DX2 analytically ! ! R33 R(11,12) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 119.9215 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 123.7115 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 119.9727 calculate D2E/DX2 analytically ! ! A4 A(7,1,13) 82.9973 calculate D2E/DX2 analytically ! ! A5 A(7,1,16) 116.2572 calculate D2E/DX2 analytically ! ! A6 A(13,1,16) 81.6037 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.2163 calculate D2E/DX2 analytically ! ! A8 A(1,2,21) 120.7315 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 90.119 calculate D2E/DX2 analytically ! ! A10 A(3,2,21) 120.3283 calculate D2E/DX2 analytically ! ! A11 A(6,2,21) 118.7286 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 118.2163 calculate D2E/DX2 analytically ! ! A13 A(2,3,5) 90.1191 calculate D2E/DX2 analytically ! ! A14 A(2,3,20) 120.3283 calculate D2E/DX2 analytically ! ! A15 A(4,3,20) 120.7315 calculate D2E/DX2 analytically ! ! A16 A(5,3,20) 118.7286 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 119.9215 calculate D2E/DX2 analytically ! ! A18 A(3,4,14) 123.7115 calculate D2E/DX2 analytically ! ! A19 A(3,4,19) 119.9728 calculate D2E/DX2 analytically ! ! A20 A(8,4,14) 82.9973 calculate D2E/DX2 analytically ! ! A21 A(8,4,19) 116.2572 calculate D2E/DX2 analytically ! ! A22 A(14,4,19) 81.6037 calculate D2E/DX2 analytically ! ! A23 A(3,5,6) 89.8809 calculate D2E/DX2 analytically ! ! A24 A(3,5,8) 54.7011 calculate D2E/DX2 analytically ! ! A25 A(3,5,9) 81.6 calculate D2E/DX2 analytically ! ! A26 A(3,5,14) 119.2223 calculate D2E/DX2 analytically ! ! A27 A(3,5,19) 48.4585 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 107.5771 calculate D2E/DX2 analytically ! ! A29 A(4,5,9) 100.022 calculate D2E/DX2 analytically ! ! A30 A(6,5,8) 91.2024 calculate D2E/DX2 analytically ! ! A31 A(6,5,9) 106.9985 calculate D2E/DX2 analytically ! ! A32 A(6,5,14) 126.1483 calculate D2E/DX2 analytically ! ! A33 A(6,5,19) 132.8032 calculate D2E/DX2 analytically ! ! A34 A(8,5,9) 132.8488 calculate D2E/DX2 analytically ! ! A35 A(8,5,14) 75.1391 calculate D2E/DX2 analytically ! ! A36 A(8,5,19) 49.3125 calculate D2E/DX2 analytically ! ! A37 A(9,5,14) 120.5096 calculate D2E/DX2 analytically ! ! A38 A(9,5,19) 89.8648 calculate D2E/DX2 analytically ! ! A39 A(14,5,19) 73.8936 calculate D2E/DX2 analytically ! ! A40 A(1,6,5) 107.577 calculate D2E/DX2 analytically ! ! A41 A(1,6,11) 100.0222 calculate D2E/DX2 analytically ! ! A42 A(2,6,5) 89.881 calculate D2E/DX2 analytically ! ! A43 A(2,6,7) 54.7012 calculate D2E/DX2 analytically ! ! A44 A(2,6,11) 81.6001 calculate D2E/DX2 analytically ! ! A45 A(2,6,13) 119.2222 calculate D2E/DX2 analytically ! ! A46 A(2,6,16) 48.4585 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 91.2022 calculate D2E/DX2 analytically ! ! A48 A(5,6,11) 106.9985 calculate D2E/DX2 analytically ! ! A49 A(5,6,13) 126.1484 calculate D2E/DX2 analytically ! ! A50 A(5,6,16) 132.8031 calculate D2E/DX2 analytically ! ! A51 A(7,6,11) 132.849 calculate D2E/DX2 analytically ! ! A52 A(7,6,13) 75.1392 calculate D2E/DX2 analytically ! ! A53 A(7,6,16) 49.3125 calculate D2E/DX2 analytically ! ! A54 A(11,6,13) 120.5096 calculate D2E/DX2 analytically ! ! A55 A(11,6,16) 89.8651 calculate D2E/DX2 analytically ! ! A56 A(13,6,16) 73.8934 calculate D2E/DX2 analytically ! ! A57 A(1,7,8) 113.5599 calculate D2E/DX2 analytically ! ! A58 A(1,7,17) 110.0826 calculate D2E/DX2 analytically ! ! A59 A(1,7,22) 107.4561 calculate D2E/DX2 analytically ! ! A60 A(6,7,8) 88.7978 calculate D2E/DX2 analytically ! ! A61 A(6,7,17) 77.7858 calculate D2E/DX2 analytically ! ! A62 A(6,7,22) 158.1035 calculate D2E/DX2 analytically ! ! A63 A(8,7,17) 109.9447 calculate D2E/DX2 analytically ! ! A64 A(8,7,22) 109.0782 calculate D2E/DX2 analytically ! ! A65 A(17,7,22) 106.4388 calculate D2E/DX2 analytically ! ! A66 A(4,8,7) 113.5599 calculate D2E/DX2 analytically ! ! A67 A(4,8,18) 110.0826 calculate D2E/DX2 analytically ! ! A68 A(4,8,23) 107.456 calculate D2E/DX2 analytically ! ! A69 A(5,8,7) 88.7975 calculate D2E/DX2 analytically ! ! A70 A(5,8,18) 77.7862 calculate D2E/DX2 analytically ! ! A71 A(5,8,23) 158.1036 calculate D2E/DX2 analytically ! ! A72 A(7,8,18) 109.9448 calculate D2E/DX2 analytically ! ! A73 A(7,8,23) 109.0782 calculate D2E/DX2 analytically ! ! A74 A(18,8,23) 106.4388 calculate D2E/DX2 analytically ! ! A75 A(5,9,10) 109.0179 calculate D2E/DX2 analytically ! ! A76 A(5,9,15) 134.7616 calculate D2E/DX2 analytically ! ! A77 A(10,9,15) 116.2183 calculate D2E/DX2 analytically ! ! A78 A(9,10,11) 107.9643 calculate D2E/DX2 analytically ! ! A79 A(6,11,10) 109.0179 calculate D2E/DX2 analytically ! ! A80 A(6,11,12) 134.7616 calculate D2E/DX2 analytically ! ! A81 A(10,11,12) 116.2183 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 33.6771 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,21) -156.0385 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -68.7322 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,21) 101.5521 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) -169.2273 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,21) 1.0571 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) -32.2117 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,17) -155.967 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,22) 88.5132 calculate D2E/DX2 analytically ! ! D10 D(13,1,7,8) 92.8519 calculate D2E/DX2 analytically ! ! D11 D(13,1,7,17) -30.9034 calculate D2E/DX2 analytically ! ! D12 D(13,1,7,22) -146.4232 calculate D2E/DX2 analytically ! ! D13 D(16,1,7,8) 169.8704 calculate D2E/DX2 analytically ! ! D14 D(16,1,7,17) 46.1151 calculate D2E/DX2 analytically ! ! D15 D(16,1,7,22) -69.4047 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0001 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,5) 46.4012 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,20) 170.3249 calculate D2E/DX2 analytically ! ! D19 D(6,2,3,4) -46.4014 calculate D2E/DX2 analytically ! ! D20 D(6,2,3,5) -0.0001 calculate D2E/DX2 analytically ! ! D21 D(6,2,3,20) 123.9236 calculate D2E/DX2 analytically ! ! D22 D(21,2,3,4) -170.3251 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,5) -123.9238 calculate D2E/DX2 analytically ! ! D24 D(21,2,3,20) -0.0001 calculate D2E/DX2 analytically ! ! D25 D(3,2,6,5) 0.0002 calculate D2E/DX2 analytically ! ! D26 D(3,2,6,7) 91.5576 calculate D2E/DX2 analytically ! ! D27 D(3,2,6,11) -107.2068 calculate D2E/DX2 analytically ! ! D28 D(3,2,6,13) 132.4339 calculate D2E/DX2 analytically ! ! D29 D(3,2,6,16) 155.4591 calculate D2E/DX2 analytically ! ! D30 D(21,2,6,5) 125.2383 calculate D2E/DX2 analytically ! ! D31 D(21,2,6,7) -143.2043 calculate D2E/DX2 analytically ! ! D32 D(21,2,6,11) 18.0314 calculate D2E/DX2 analytically ! ! D33 D(21,2,6,13) -102.3279 calculate D2E/DX2 analytically ! ! D34 D(21,2,6,16) -79.3028 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,8) -33.6772 calculate D2E/DX2 analytically ! ! D36 D(2,3,4,14) 68.7321 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,19) 169.2273 calculate D2E/DX2 analytically ! ! D38 D(20,3,4,8) 156.0384 calculate D2E/DX2 analytically ! ! D39 D(20,3,4,14) -101.5523 calculate D2E/DX2 analytically ! ! D40 D(20,3,4,19) -1.0571 calculate D2E/DX2 analytically ! ! D41 D(2,3,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D42 D(2,3,5,8) -91.5575 calculate D2E/DX2 analytically ! ! D43 D(2,3,5,9) 107.2072 calculate D2E/DX2 analytically ! ! D44 D(2,3,5,14) -132.4335 calculate D2E/DX2 analytically ! ! D45 D(2,3,5,19) -155.459 calculate D2E/DX2 analytically ! ! D46 D(20,3,5,6) -125.238 calculate D2E/DX2 analytically ! ! D47 D(20,3,5,8) 143.2043 calculate D2E/DX2 analytically ! ! D48 D(20,3,5,9) -18.031 calculate D2E/DX2 analytically ! ! D49 D(20,3,5,14) 102.3283 calculate D2E/DX2 analytically ! ! D50 D(20,3,5,19) 79.3028 calculate D2E/DX2 analytically ! ! D51 D(3,4,8,7) 32.2122 calculate D2E/DX2 analytically ! ! D52 D(3,4,8,18) 155.9676 calculate D2E/DX2 analytically ! ! D53 D(3,4,8,23) -88.5127 calculate D2E/DX2 analytically ! ! D54 D(14,4,8,7) -92.8514 calculate D2E/DX2 analytically ! ! D55 D(14,4,8,18) 30.904 calculate D2E/DX2 analytically ! ! D56 D(14,4,8,23) 146.4237 calculate D2E/DX2 analytically ! ! D57 D(19,4,8,7) -169.87 calculate D2E/DX2 analytically ! ! D58 D(19,4,8,18) -46.1146 calculate D2E/DX2 analytically ! ! D59 D(19,4,8,23) 69.4052 calculate D2E/DX2 analytically ! ! D60 D(3,5,6,1) -25.5458 calculate D2E/DX2 analytically ! ! D61 D(3,5,6,2) -0.0001 calculate D2E/DX2 analytically ! ! D62 D(3,5,6,7) -54.6892 calculate D2E/DX2 analytically ! ! D63 D(3,5,6,11) 81.1764 calculate D2E/DX2 analytically ! ! D64 D(3,5,6,13) -127.0901 calculate D2E/DX2 analytically ! ! D65 D(3,5,6,16) -25.0694 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,1) -0.0002 calculate D2E/DX2 analytically ! ! D67 D(4,5,6,2) 25.5455 calculate D2E/DX2 analytically ! ! D68 D(4,5,6,7) -29.1436 calculate D2E/DX2 analytically ! ! D69 D(4,5,6,11) 106.722 calculate D2E/DX2 analytically ! ! D70 D(4,5,6,13) -101.5445 calculate D2E/DX2 analytically ! ! D71 D(4,5,6,16) 0.4762 calculate D2E/DX2 analytically ! ! D72 D(8,5,6,1) 29.1433 calculate D2E/DX2 analytically ! ! D73 D(8,5,6,2) 54.689 calculate D2E/DX2 analytically ! ! D74 D(8,5,6,7) -0.0001 calculate D2E/DX2 analytically ! ! D75 D(8,5,6,11) 135.8655 calculate D2E/DX2 analytically ! ! D76 D(8,5,6,13) -72.4011 calculate D2E/DX2 analytically ! ! D77 D(8,5,6,16) 29.6196 calculate D2E/DX2 analytically ! ! D78 D(9,5,6,1) -106.7222 calculate D2E/DX2 analytically ! ! D79 D(9,5,6,2) -81.1765 calculate D2E/DX2 analytically ! ! D80 D(9,5,6,7) -135.8656 calculate D2E/DX2 analytically ! ! D81 D(9,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D82 D(9,5,6,13) 151.7334 calculate D2E/DX2 analytically ! ! D83 D(9,5,6,16) -106.2458 calculate D2E/DX2 analytically ! ! D84 D(14,5,6,1) 101.5443 calculate D2E/DX2 analytically ! ! D85 D(14,5,6,2) 127.09 calculate D2E/DX2 analytically ! ! D86 D(14,5,6,7) 72.4009 calculate D2E/DX2 analytically ! ! D87 D(14,5,6,11) -151.7335 calculate D2E/DX2 analytically ! ! D88 D(14,5,6,13) -0.0001 calculate D2E/DX2 analytically ! ! D89 D(14,5,6,16) 102.0206 calculate D2E/DX2 analytically ! ! D90 D(19,5,6,1) -0.4767 calculate D2E/DX2 analytically ! ! D91 D(19,5,6,2) 25.069 calculate D2E/DX2 analytically ! ! D92 D(19,5,6,7) -29.6201 calculate D2E/DX2 analytically ! ! D93 D(19,5,6,11) 106.2455 calculate D2E/DX2 analytically ! ! D94 D(19,5,6,13) -102.0211 calculate D2E/DX2 analytically ! ! D95 D(19,5,6,16) -0.0004 calculate D2E/DX2 analytically ! ! D96 D(3,5,8,7) 89.0028 calculate D2E/DX2 analytically ! ! D97 D(3,5,8,18) -160.2874 calculate D2E/DX2 analytically ! ! D98 D(3,5,8,23) -56.5281 calculate D2E/DX2 analytically ! ! D99 D(6,5,8,7) 0.0002 calculate D2E/DX2 analytically ! ! D100 D(6,5,8,18) 110.71 calculate D2E/DX2 analytically ! ! D101 D(6,5,8,23) -145.5306 calculate D2E/DX2 analytically ! ! D102 D(9,5,8,7) 114.7283 calculate D2E/DX2 analytically ! ! D103 D(9,5,8,18) -134.5619 calculate D2E/DX2 analytically ! ! D104 D(9,5,8,23) -30.8026 calculate D2E/DX2 analytically ! ! D105 D(14,5,8,7) -127.2183 calculate D2E/DX2 analytically ! ! D106 D(14,5,8,18) -16.5085 calculate D2E/DX2 analytically ! ! D107 D(14,5,8,23) 87.2509 calculate D2E/DX2 analytically ! ! D108 D(19,5,8,7) 151.431 calculate D2E/DX2 analytically ! ! D109 D(19,5,8,18) -97.8592 calculate D2E/DX2 analytically ! ! D110 D(19,5,8,23) 5.9001 calculate D2E/DX2 analytically ! ! D111 D(3,5,9,10) -86.9623 calculate D2E/DX2 analytically ! ! D112 D(3,5,9,15) 93.6196 calculate D2E/DX2 analytically ! ! D113 D(4,5,9,10) -111.6816 calculate D2E/DX2 analytically ! ! D114 D(4,5,9,15) 68.9004 calculate D2E/DX2 analytically ! ! D115 D(6,5,9,10) 0.3243 calculate D2E/DX2 analytically ! ! D116 D(6,5,9,15) -179.0937 calculate D2E/DX2 analytically ! ! D117 D(8,5,9,10) -107.9458 calculate D2E/DX2 analytically ! ! D118 D(8,5,9,15) 72.6361 calculate D2E/DX2 analytically ! ! D119 D(14,5,9,10) 153.9738 calculate D2E/DX2 analytically ! ! D120 D(14,5,9,15) -25.4443 calculate D2E/DX2 analytically ! ! D121 D(19,5,9,10) -134.8947 calculate D2E/DX2 analytically ! ! D122 D(19,5,9,15) 45.6872 calculate D2E/DX2 analytically ! ! D123 D(2,6,7,8) -89.0025 calculate D2E/DX2 analytically ! ! D124 D(2,6,7,17) 160.2878 calculate D2E/DX2 analytically ! ! D125 D(2,6,7,22) 56.5294 calculate D2E/DX2 analytically ! ! D126 D(5,6,7,8) 0.0002 calculate D2E/DX2 analytically ! ! D127 D(5,6,7,17) -110.7095 calculate D2E/DX2 analytically ! ! D128 D(5,6,7,22) 145.5321 calculate D2E/DX2 analytically ! ! D129 D(11,6,7,8) -114.7276 calculate D2E/DX2 analytically ! ! D130 D(11,6,7,17) 134.5626 calculate D2E/DX2 analytically ! ! D131 D(11,6,7,22) 30.8042 calculate D2E/DX2 analytically ! ! D132 D(13,6,7,8) 127.2188 calculate D2E/DX2 analytically ! ! D133 D(13,6,7,17) 16.5091 calculate D2E/DX2 analytically ! ! D134 D(13,6,7,22) -87.2493 calculate D2E/DX2 analytically ! ! D135 D(16,6,7,8) -151.4307 calculate D2E/DX2 analytically ! ! D136 D(16,6,7,17) 97.8596 calculate D2E/DX2 analytically ! ! D137 D(16,6,7,22) -5.8988 calculate D2E/DX2 analytically ! ! D138 D(1,6,11,10) 111.6815 calculate D2E/DX2 analytically ! ! D139 D(1,6,11,12) -68.9004 calculate D2E/DX2 analytically ! ! D140 D(2,6,11,10) 86.9624 calculate D2E/DX2 analytically ! ! D141 D(2,6,11,12) -93.6195 calculate D2E/DX2 analytically ! ! D142 D(5,6,11,10) -0.3243 calculate D2E/DX2 analytically ! ! D143 D(5,6,11,12) 179.0938 calculate D2E/DX2 analytically ! ! D144 D(7,6,11,10) 107.9456 calculate D2E/DX2 analytically ! ! D145 D(7,6,11,12) -72.6363 calculate D2E/DX2 analytically ! ! D146 D(13,6,11,10) -153.9737 calculate D2E/DX2 analytically ! ! D147 D(13,6,11,12) 25.4443 calculate D2E/DX2 analytically ! ! D148 D(16,6,11,10) 134.8947 calculate D2E/DX2 analytically ! ! D149 D(16,6,11,12) -45.6872 calculate D2E/DX2 analytically ! ! D150 D(1,7,8,4) -0.0004 calculate D2E/DX2 analytically ! ! D151 D(1,7,8,5) -47.2884 calculate D2E/DX2 analytically ! ! D152 D(1,7,8,18) -123.8307 calculate D2E/DX2 analytically ! ! D153 D(1,7,8,23) 119.8069 calculate D2E/DX2 analytically ! ! D154 D(6,7,8,4) 47.2879 calculate D2E/DX2 analytically ! ! D155 D(6,7,8,5) -0.0001 calculate D2E/DX2 analytically ! ! D156 D(6,7,8,18) -76.5425 calculate D2E/DX2 analytically ! ! D157 D(6,7,8,23) 167.0951 calculate D2E/DX2 analytically ! ! D158 D(17,7,8,4) 123.83 calculate D2E/DX2 analytically ! ! D159 D(17,7,8,5) 76.542 calculate D2E/DX2 analytically ! ! D160 D(17,7,8,18) -0.0004 calculate D2E/DX2 analytically ! ! D161 D(17,7,8,23) -116.3627 calculate D2E/DX2 analytically ! ! D162 D(22,7,8,4) -119.8077 calculate D2E/DX2 analytically ! ! D163 D(22,7,8,5) -167.0957 calculate D2E/DX2 analytically ! ! D164 D(22,7,8,18) 116.3619 calculate D2E/DX2 analytically ! ! D165 D(22,7,8,23) -0.0004 calculate D2E/DX2 analytically ! ! D166 D(5,9,10,11) -0.5275 calculate D2E/DX2 analytically ! ! D167 D(15,9,10,11) 179.0119 calculate D2E/DX2 analytically ! ! D168 D(9,10,11,6) 0.5275 calculate D2E/DX2 analytically ! ! D169 D(9,10,11,12) -179.012 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 -1.316782 1.357352 0.279216 2 6 0 -0.880285 0.700099 1.427294 3 6 0 -0.879893 -0.697142 1.428832 4 6 0 -1.316023 -1.357164 0.282204 5 6 0 0.288679 -0.705125 -1.012283 6 6 0 0.288287 0.703363 -1.013831 7 6 0 -2.399722 0.760356 -0.552963 8 6 0 -2.399299 -0.762608 -0.551283 9 6 0 1.463842 -1.139285 -0.207113 10 8 0 2.142827 0.001040 0.265972 11 6 0 1.463209 1.139945 -0.209618 12 8 0 1.939784 2.220372 0.099155 13 1 0 -0.117066 1.347084 -1.798564 14 1 0 -0.116318 -1.350793 -1.795599 15 8 0 1.941017 -2.218766 0.104033 16 1 0 -1.165090 2.444299 0.175557 17 1 0 -2.331232 1.142090 -1.606262 18 1 0 -2.330604 -1.146627 -1.603737 19 1 0 -1.163722 -2.444252 0.180937 20 1 0 -0.397634 -1.251874 2.248031 21 1 0 -0.398338 1.256903 2.245271 22 1 0 -3.382114 1.128616 -0.143783 23 1 0 -3.381484 -1.130510 -0.141283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 C 2.394459 1.397242 0.000000 4 C 2.714517 2.394458 1.393052 0.000000 5 C 2.915353 3.048387 2.706412 2.162387 0.000000 6 C 2.162387 2.706412 3.048387 2.915354 1.408489 7 C 1.490531 2.496746 2.891659 2.521071 3.096144 8 C 2.521071 2.891658 2.496745 1.490531 2.727828 9 C 3.768499 3.398464 2.892214 2.830999 1.489229 10 O 3.716000 3.313089 3.313086 3.715996 2.360185 11 C 2.831003 2.892215 3.398461 3.768498 2.329823 12 O 3.373789 3.468137 4.269720 4.840718 3.538358 13 H 2.399291 3.377463 3.895748 3.616635 2.234822 14 H 3.616631 3.895747 3.377464 2.399291 1.092929 15 O 4.840720 4.269724 3.468136 3.373784 2.503497 16 H 1.102366 2.165685 3.394213 3.805953 3.666507 17 H 2.151853 3.391617 3.834182 3.292905 3.260206 18 H 3.292910 3.834185 3.391618 2.151853 2.721283 19 H 3.805952 3.394213 2.165685 1.102366 2.560821 20 H 3.395457 2.171810 1.100631 2.172326 3.376330 21 H 2.172326 1.100631 2.171810 3.395457 3.864350 22 H 2.120576 2.985140 3.473848 3.260261 4.194236 23 H 3.260256 3.473839 2.985134 2.120576 3.796009 6 7 8 9 10 6 C 0.000000 7 C 2.727827 0.000000 8 C 3.096150 1.522966 0.000000 9 C 2.329823 4.319187 3.896691 0.000000 10 O 2.360185 4.677817 4.677817 1.408961 0.000000 11 C 1.489229 3.896692 4.319191 2.279232 1.408961 12 O 2.503497 4.624740 5.305552 3.406995 2.234835 13 H 1.092929 2.665762 3.348895 3.348734 3.343840 14 H 2.234821 3.348885 2.665762 2.250540 3.343840 15 O 3.538358 5.305547 4.624736 1.220568 2.234836 16 H 2.560821 2.211498 3.512239 4.460919 4.113394 17 H 2.721275 1.122430 2.178414 4.643800 4.982416 18 H 3.260222 2.178414 1.122430 4.043320 4.982423 19 H 3.666508 3.512238 2.211497 2.959326 4.113387 20 H 3.864348 3.987856 3.475946 3.083100 3.457209 21 H 3.376330 3.475947 3.987855 3.901746 3.457215 22 H 3.796007 1.126117 2.169957 5.350765 5.653699 23 H 4.194240 2.169957 1.126117 4.845781 5.653696 11 12 13 14 15 11 C 0.000000 12 O 1.220568 0.000000 13 H 2.250539 2.931656 0.000000 14 H 3.348734 4.535512 2.697879 0.000000 15 O 3.406995 4.439141 4.535512 2.931656 0.000000 16 H 2.959333 3.113876 2.489858 4.403193 5.603320 17 H 4.043316 4.723634 2.231935 3.340084 5.698472 18 H 4.643813 5.698486 3.340105 2.231940 4.723633 19 H 4.460915 5.603316 4.403197 2.489860 3.113866 20 H 3.901740 4.705070 4.817493 4.054611 3.316760 21 H 3.083102 3.316761 4.054608 4.817494 4.705078 22 H 4.845784 5.438157 3.666957 4.420565 6.293021 23 H 5.350765 6.293021 4.420574 3.666960 5.438152 16 17 18 19 20 16 H 0.000000 17 H 2.496100 0.000000 18 H 4.173615 2.288718 0.000000 19 H 4.888554 4.173608 2.496098 0.000000 20 H 4.306487 4.932083 4.310866 2.506298 0.000000 21 H 2.506298 4.310866 4.932086 4.306487 2.508779 22 H 2.597729 1.800939 2.900668 4.218067 4.504956 23 H 4.218063 2.900673 1.800939 2.597732 3.824514 21 22 23 21 H 0.000000 22 H 3.824520 0.000000 23 H 4.504946 2.259128 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 1.303470 -1.357260 0.296929 2 6 0 0.846099 -0.698624 1.436054 3 6 0 0.846097 0.698618 1.436055 4 6 0 1.303468 1.357258 0.296933 5 6 0 -0.277315 0.704244 -1.026175 6 6 0 -0.277317 -0.704245 -1.026175 7 6 0 2.401731 -0.761482 -0.515817 8 6 0 2.401733 0.761484 -0.515810 9 6 0 -1.466979 1.139617 -0.243261 10 8 0 -2.154903 0.000002 0.218486 11 6 0 -1.466982 -1.139615 -0.243260 12 8 0 -1.949486 -2.219569 0.057864 13 1 0 0.142228 -1.348941 -1.802605 14 1 0 0.142232 1.348938 -1.802605 15 8 0 -1.949480 2.219572 0.057863 16 1 0 1.153387 -2.444278 0.191683 17 1 0 2.352538 -1.144354 -1.569779 18 1 0 2.352548 1.144364 -1.569770 19 1 0 1.153383 2.444276 0.191689 20 1 0 0.348998 1.254385 2.245626 21 1 0 0.349002 -1.254394 2.245624 22 1 0 3.376310 -1.129566 -0.088209 23 1 0 3.376310 1.129562 -0.088193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578004 0.8580968 0.6509529 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 468.6221632631 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: H:\Module3\DA_endo_unfreeze_coordinate_AM1.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) = -0.515048024828E-01 A.U. after 2 cycles Convg = 0.9802D-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 4.083420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150354 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150354 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083420 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206894 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206894 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.140039 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140039 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678884 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.258665 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.678884 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265265 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 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 H 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 H 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826732 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826732 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265265 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861276 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909897 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861276 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.847285 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847285 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900622 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900622 Mulliken atomic charges: 1 1 C -0.083420 2 C -0.150354 3 C -0.150354 4 C -0.083420 5 C -0.206894 6 C -0.206894 7 C -0.140039 8 C -0.140039 9 C 0.321116 10 O -0.258665 11 C 0.321116 12 O -0.265265 13 H 0.173268 14 H 0.173268 15 O -0.265265 16 H 0.138724 17 H 0.090103 18 H 0.090103 19 H 0.138724 20 H 0.152715 21 H 0.152715 22 H 0.099378 23 H 0.099378 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055304 2 C 0.002361 3 C 0.002361 4 C 0.055304 5 C -0.033626 6 C -0.033626 7 C 0.049443 8 C 0.049443 9 C 0.321116 10 O -0.258665 11 C 0.321116 12 O -0.265265 15 O -0.265265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.066518 2 C -0.188996 3 C -0.188995 4 C -0.066518 5 C -0.150691 6 C -0.150691 7 C -0.041900 8 C -0.041900 9 C 1.115000 10 O -0.809748 11 C 1.115000 12 O -0.711024 13 H 0.116794 14 H 0.116794 15 O -0.711024 16 H 0.098173 17 H 0.036084 18 H 0.036085 19 H 0.098173 20 H 0.147450 21 H 0.147450 22 H 0.050500 23 H 0.050500 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.031655 2 C -0.041546 3 C -0.041546 4 C 0.031655 5 C -0.033897 6 C -0.033896 7 C 0.044684 8 C 0.044685 9 C 1.115000 10 O -0.809748 11 C 1.115000 12 O -0.711024 13 H 0.000000 14 H 0.000000 15 O -0.711024 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.000000 20 H 0.000000 21 H 0.000000 22 H 0.000000 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= 4.686221632631D+02 E-N=-8.394477300989D+02 KE=-4.711706136899D+01 Exact polarizability: 98.589 0.000 121.594 0.849 0.000 82.628 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 --- -806.3858 -1.5410 -1.3454 -0.3836 -0.0104 0.5230 Low frequencies --- 1.5148 62.4317 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 -- -806.3858 62.4317 111.7387 Red. masses -- 6.7021 4.3327 6.8013 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5726 1.5333 3.4381 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.07 0.25 0.09 -0.03 -0.12 0.13 0.00 0.05 2 6 0.02 -0.09 -0.06 0.06 -0.16 -0.06 0.27 0.00 0.11 3 6 0.02 0.09 -0.06 -0.06 -0.16 0.06 0.27 0.00 0.11 4 6 0.24 0.07 0.25 -0.09 -0.03 0.12 0.13 0.00 0.05 5 6 -0.23 -0.12 -0.23 0.02 -0.06 -0.03 0.01 0.00 0.17 6 6 -0.23 0.12 -0.23 -0.02 -0.06 0.03 0.01 0.00 0.17 7 6 -0.01 0.00 0.00 0.01 0.11 -0.11 0.04 0.00 -0.07 8 6 -0.01 0.00 0.00 -0.01 0.11 0.11 0.04 0.00 -0.07 9 6 -0.02 0.00 0.01 0.02 0.02 -0.08 -0.11 0.00 -0.01 10 8 -0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 -0.10 11 6 -0.02 0.00 0.01 -0.02 0.02 0.08 -0.11 0.00 -0.01 12 8 0.01 0.00 0.00 -0.03 0.05 0.19 -0.20 0.01 -0.15 13 1 0.28 -0.12 0.26 -0.09 -0.10 0.03 0.04 0.01 0.17 14 1 0.28 0.12 0.26 0.09 -0.10 -0.03 0.04 -0.01 0.17 15 8 0.01 0.00 0.00 0.03 0.05 -0.19 -0.20 -0.01 -0.15 16 1 0.06 -0.02 0.03 0.18 -0.04 -0.19 0.12 0.00 0.07 17 1 -0.08 -0.01 0.01 -0.07 0.27 -0.17 -0.06 0.00 -0.06 18 1 -0.08 0.01 0.01 0.07 0.27 0.17 -0.06 0.00 -0.06 19 1 0.06 0.02 0.03 -0.18 -0.04 0.19 0.12 0.00 0.07 20 1 -0.22 -0.05 -0.10 -0.11 -0.27 0.09 0.38 0.00 0.17 21 1 -0.22 0.05 -0.10 0.11 -0.27 -0.09 0.38 0.00 0.17 22 1 0.04 0.02 -0.08 0.06 0.07 -0.25 0.09 0.00 -0.17 23 1 0.04 -0.02 -0.08 -0.06 0.07 0.25 0.09 0.00 -0.17 4 5 6 A A A Frequencies -- 113.6033 166.3794 188.0491 Red. masses -- 7.1834 15.5206 2.2253 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 -0.07 -0.06 -0.02 0.00 -0.01 0.09 -0.05 0.03 2 6 -0.07 -0.08 -0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 3 6 0.07 -0.08 0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 4 6 0.11 -0.07 0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 5 6 -0.02 0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 6 6 0.02 0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 7 6 -0.02 -0.14 0.02 -0.01 0.00 0.02 0.13 0.01 0.12 8 6 0.02 -0.14 -0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 9 6 -0.11 0.08 -0.02 0.07 0.00 0.08 -0.01 0.03 0.00 10 8 0.00 0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 11 6 0.11 0.08 0.02 0.07 0.00 0.08 0.01 0.03 0.00 12 8 0.32 0.02 0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 13 1 0.02 0.26 -0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 14 1 -0.02 0.26 0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 15 8 -0.32 0.02 -0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 16 1 -0.24 -0.05 -0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 17 1 0.06 -0.16 0.02 0.01 0.00 0.02 0.38 -0.17 0.18 18 1 -0.06 -0.16 -0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 19 1 0.24 -0.05 0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 20 1 0.15 -0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 21 1 -0.15 -0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 22 1 -0.07 -0.16 0.12 -0.01 0.00 0.04 0.11 0.24 0.37 23 1 0.07 -0.16 -0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 7 8 9 A A A Frequencies -- 221.7806 241.4431 340.3415 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 0.10 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 2 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 -0.15 0.00 -0.05 3 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 4 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 5 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 6 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 7 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 8 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 9 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 10 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 11 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 12 8 -0.10 0.02 0.05 0.05 0.03 -0.04 0.03 -0.02 -0.04 13 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 14 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 15 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 16 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 17 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 18 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 19 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 20 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.14 21 1 -0.24 0.00 -0.26 0.24 0.00 0.17 -0.31 0.00 -0.14 22 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 0.03 0.00 -0.33 23 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.33 10 11 12 A A A Frequencies -- 392.2925 447.5278 492.3749 Red. masses -- 10.8463 7.7056 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4977 0.2209 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 2 6 -0.04 0.00 0.03 -0.03 0.02 0.00 0.17 -0.01 0.08 3 6 -0.04 0.00 0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 4 6 0.03 0.01 0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 5 6 0.17 0.02 -0.10 0.20 0.02 0.32 0.00 0.01 0.02 6 6 0.17 -0.02 -0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 7 6 -0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 8 6 -0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 9 6 0.14 0.01 -0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 10 8 0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 11 6 0.14 -0.01 -0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 12 8 -0.32 0.28 0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 13 1 0.20 0.01 -0.11 -0.09 0.18 -0.37 -0.03 0.05 -0.07 14 1 0.20 -0.01 -0.11 0.09 0.18 0.37 0.03 0.05 0.07 15 8 -0.32 -0.28 0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 16 1 0.10 -0.02 0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 17 1 -0.17 0.01 -0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 18 1 -0.17 -0.01 -0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 19 1 0.10 0.02 0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 20 1 -0.07 0.00 0.01 0.10 0.06 0.02 -0.53 -0.06 -0.26 21 1 -0.07 0.00 0.01 -0.10 0.06 -0.02 0.53 -0.06 0.26 22 1 0.01 0.00 -0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 23 1 0.01 0.00 -0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 13 14 15 A A A Frequencies -- 549.6574 583.1999 600.5821 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8653 0.8281 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 0.05 0.31 0.02 2 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 3 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 4 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 5 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 6 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 7 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 8 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 9 6 0.23 0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 10 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 11 6 -0.23 0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 12 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 13 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 14 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 15 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 16 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 0.07 0.30 0.00 17 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 18 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 19 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 20 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 21 1 0.05 -0.02 0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 22 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 23 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 16 17 18 A A A Frequencies -- 677.8534 698.3406 732.3189 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 -0.03 0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 -0.02 2 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 3 6 -0.01 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 4 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 0.02 5 6 -0.05 -0.03 -0.11 0.11 -0.03 -0.04 -0.22 -0.17 -0.11 6 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 0.22 -0.17 0.11 7 6 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 8 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 9 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 0.09 0.05 0.31 10 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 0.02 0.00 11 6 0.26 0.04 0.36 -0.06 0.39 -0.06 -0.09 0.05 -0.31 12 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 0.09 0.10 0.03 13 1 -0.31 -0.09 -0.15 -0.01 -0.25 0.13 0.41 -0.19 0.20 14 1 -0.31 0.09 -0.15 -0.01 0.25 0.13 -0.41 -0.19 -0.20 15 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 -0.09 0.10 -0.03 16 1 -0.21 0.15 -0.18 0.00 -0.02 0.02 0.15 -0.05 0.12 17 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 18 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 0.03 19 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 -0.15 -0.05 -0.12 20 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 21 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 22 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 23 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 19 20 21 A A A Frequencies -- 773.3497 800.3256 801.8205 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2954 0.9296 62.5581 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 -0.04 0.00 -0.01 0.00 0.00 2 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 0.06 -0.01 0.01 3 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 0.06 0.01 0.01 4 6 -0.02 0.02 -0.01 0.00 0.04 0.00 -0.01 0.00 0.00 5 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 0.01 -0.01 0.03 6 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 0.01 0.01 0.03 7 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 0.02 8 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 0.02 9 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 10 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 11 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 12 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.19 0.26 0.34 -0.23 0.03 -0.19 0.08 0.01 0.06 14 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 0.08 -0.01 0.06 15 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 -0.39 0.08 -0.27 17 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 -0.12 0.08 -0.01 18 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 -0.12 -0.08 -0.01 19 1 0.13 0.05 0.12 0.06 0.05 0.03 -0.39 -0.08 -0.27 20 1 0.04 -0.03 0.01 0.12 -0.02 0.07 -0.40 -0.06 -0.22 21 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 -0.40 0.06 -0.22 22 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 0.03 -0.07 -0.12 23 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 0.03 0.07 -0.12 22 23 24 A A A Frequencies -- 879.6769 895.8289 974.0039 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6594 15.7497 0.1912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 -0.01 0.08 -0.01 2 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 -0.10 -0.04 0.03 3 6 0.01 0.04 0.08 -0.05 0.01 -0.04 0.10 -0.04 -0.03 4 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 0.01 0.08 0.01 5 6 0.01 0.04 0.00 0.00 -0.02 0.02 -0.05 0.00 -0.01 6 6 -0.01 0.04 0.00 0.00 0.02 0.02 0.05 0.00 0.01 7 6 -0.07 0.02 -0.01 0.02 0.00 0.01 0.07 -0.03 0.01 8 6 0.07 0.02 0.01 0.02 0.00 0.01 -0.07 -0.03 -0.01 9 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 0.00 11 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 12 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.02 0.06 0.00 0.35 -0.09 0.31 -0.30 0.15 -0.31 14 1 -0.02 0.06 0.00 0.35 0.09 0.31 0.30 0.15 0.31 15 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 0.32 0.01 0.14 17 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 -0.09 -0.07 0.02 18 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 0.09 -0.07 -0.02 19 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 -0.32 0.01 -0.14 20 1 -0.17 0.01 -0.01 0.35 0.05 0.18 -0.22 -0.05 -0.21 21 1 0.17 0.01 0.01 0.35 -0.05 0.18 0.22 -0.05 0.21 22 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 0.12 -0.03 -0.14 23 1 0.15 0.02 -0.19 0.01 0.11 -0.09 -0.12 -0.03 0.14 25 26 27 A A A Frequencies -- 980.7585 982.9025 995.1548 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7849 6.1689 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 2 6 0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 3 6 0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 4 6 -0.06 -0.04 -0.05 0.02 0.02 0.01 0.00 0.12 0.00 5 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 6 6 -0.01 0.00 -0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 7 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 8 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.00 -0.04 0.08 9 6 0.01 0.00 0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 10 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.01 12 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.24 -0.18 0.27 -0.22 0.11 -0.22 0.33 -0.15 0.31 14 1 0.24 0.18 0.27 0.22 0.11 0.22 -0.33 -0.15 -0.31 15 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.38 -0.05 0.23 0.20 -0.03 0.14 0.26 0.06 0.14 17 1 -0.05 0.18 -0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 18 1 -0.05 -0.18 -0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 19 1 0.38 0.05 0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 20 1 -0.19 -0.01 -0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 21 1 -0.19 0.01 -0.14 -0.49 0.03 -0.26 -0.10 -0.08 0.02 22 1 -0.07 -0.16 -0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 23 1 -0.07 0.16 -0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 28 29 30 A A A Frequencies -- 1058.7376 1060.3997 1071.3762 Red. masses -- 2.1779 1.6520 1.9842 Frc consts -- 1.4383 1.0944 1.3419 IR Inten -- 1.7683 2.3207 7.1401 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 2 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 3 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 4 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 5 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 6 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 7 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 8 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 9 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 10 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 11 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 12 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 13 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 14 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 15 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 16 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 17 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 18 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 19 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 20 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 21 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 22 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 23 1 -0.08 -0.17 0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 31 32 33 A A A Frequencies -- 1094.0644 1099.5464 1099.6983 Red. masses -- 1.5995 2.3310 1.7799 Frc consts -- 1.1280 1.6604 1.2683 IR Inten -- 5.1847 7.7831 13.9640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 4 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 5 6 -0.11 -0.03 0.06 -0.12 0.01 0.10 0.04 0.02 0.01 6 6 -0.11 0.03 0.06 -0.12 -0.01 0.10 -0.04 0.02 -0.01 7 6 0.03 -0.03 -0.02 0.01 -0.02 0.00 0.10 0.01 -0.02 8 6 0.03 0.03 -0.02 0.01 0.02 0.00 -0.10 0.01 0.02 9 6 0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 10 8 0.03 0.00 -0.02 0.16 0.00 -0.10 0.00 -0.06 0.00 11 6 0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.01 0.00 12 8 0.02 0.05 -0.02 0.04 0.06 -0.02 0.00 0.02 0.00 13 1 0.27 0.55 -0.16 -0.43 -0.42 0.28 0.01 -0.12 0.14 14 1 0.27 -0.55 -0.16 -0.43 0.42 0.28 -0.01 -0.12 -0.14 15 8 0.02 -0.05 -0.02 0.04 -0.06 -0.02 0.00 0.02 0.00 16 1 0.03 -0.03 0.16 -0.03 0.00 0.05 0.05 -0.11 0.16 17 1 0.06 0.05 -0.05 -0.01 -0.03 0.01 0.08 0.25 -0.10 18 1 0.06 -0.05 -0.05 -0.01 0.03 0.01 -0.08 0.25 0.10 19 1 0.03 0.03 0.16 -0.03 0.00 0.05 -0.05 -0.11 -0.16 20 1 -0.02 -0.03 0.01 0.00 -0.01 0.01 0.14 0.34 -0.19 21 1 -0.02 0.03 0.01 0.00 0.01 0.01 -0.14 0.34 0.19 22 1 -0.05 -0.19 0.01 -0.01 -0.03 0.03 0.23 0.18 -0.22 23 1 -0.05 0.19 0.01 -0.01 0.03 0.03 -0.23 0.18 0.22 34 35 36 A A A Frequencies -- 1165.4636 1170.7369 1182.0129 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6769 1.5630 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 0.02 0.00 0.00 0.05 0.04 0.01 2 6 0.02 0.03 -0.04 0.00 0.01 0.00 0.01 0.02 -0.04 3 6 0.02 -0.03 -0.04 0.00 0.01 0.00 0.01 -0.02 -0.04 4 6 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 -0.04 0.01 5 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 6 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 7 6 0.00 0.00 0.05 0.04 0.00 0.07 -0.04 -0.02 0.02 8 6 0.00 0.00 0.05 -0.04 0.00 -0.07 -0.04 0.02 0.02 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.12 0.06 0.03 -0.03 0.00 -0.01 -0.06 0.00 -0.04 14 1 0.12 -0.06 0.03 0.03 0.00 0.01 -0.06 0.00 -0.04 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 0.03 0.19 0.09 0.00 -0.12 -0.28 0.05 0.34 17 1 -0.26 -0.35 0.19 0.05 0.41 -0.09 0.00 0.11 -0.03 18 1 -0.26 0.35 0.19 -0.05 0.41 0.09 0.00 -0.11 -0.03 19 1 -0.05 -0.03 0.19 -0.09 0.00 0.12 -0.28 -0.05 0.34 20 1 0.03 -0.01 -0.05 0.01 0.05 -0.02 0.13 0.38 -0.25 21 1 0.03 0.01 -0.05 -0.01 0.05 0.02 0.13 -0.38 -0.25 22 1 0.22 0.36 -0.16 -0.16 -0.51 0.07 -0.12 -0.14 0.11 23 1 0.22 -0.36 -0.16 0.16 -0.51 -0.07 -0.12 0.14 0.11 37 38 39 A A A Frequencies -- 1201.5385 1204.1034 1208.9259 Red. masses -- 1.4137 1.1495 3.0677 Frc consts -- 1.2025 0.9819 2.6415 IR Inten -- 1.1213 33.1080 234.0084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.08 -0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 2 6 -0.02 -0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 -0.02 0.05 0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 4 6 -0.03 0.08 -0.02 0.01 0.01 -0.02 0.02 0.00 0.00 5 6 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 6 6 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 7 6 0.02 -0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 8 6 0.02 0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 9 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 10 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 11 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 12 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 13 1 0.07 -0.01 0.04 0.04 0.08 -0.06 -0.33 -0.33 0.16 14 1 0.07 0.01 0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 16 1 0.14 -0.09 -0.15 -0.33 0.01 0.46 -0.18 0.00 0.31 17 1 0.02 -0.08 0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 18 1 0.02 0.08 0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 19 1 0.14 0.09 -0.15 0.33 0.01 -0.46 0.18 0.00 -0.31 20 1 0.04 0.56 -0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 21 1 0.04 -0.56 -0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 22 1 0.13 0.12 -0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 23 1 0.13 -0.12 -0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 40 41 42 A A A Frequencies -- 1240.4244 1306.5492 1335.6765 Red. masses -- 1.1164 2.8470 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6938 10.9640 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.05 -0.02 0.06 2 6 -0.01 0.01 0.02 0.00 0.01 0.01 -0.01 0.06 0.04 3 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.01 0.06 -0.04 4 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 -0.02 -0.06 5 6 -0.02 0.01 0.00 0.19 -0.08 -0.16 -0.01 0.01 0.01 6 6 -0.02 -0.01 0.00 -0.19 -0.08 0.16 0.01 0.01 -0.01 7 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 8 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 -0.04 0.00 9 6 0.00 0.00 0.00 -0.08 -0.04 0.05 0.01 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.08 -0.04 -0.05 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 13 1 0.03 0.00 0.02 0.23 0.56 -0.17 -0.03 -0.04 0.01 14 1 0.03 0.00 0.02 -0.23 0.56 0.17 0.03 -0.04 -0.01 15 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 16 1 -0.17 -0.01 0.20 0.05 -0.01 -0.02 0.21 -0.02 -0.30 17 1 0.25 0.39 -0.14 0.02 0.01 -0.01 0.15 0.22 -0.10 18 1 0.25 -0.39 -0.14 -0.02 0.01 0.01 -0.15 0.22 0.10 19 1 -0.17 0.01 0.20 -0.05 -0.01 0.02 -0.21 -0.02 0.30 20 1 -0.02 -0.04 0.03 -0.01 -0.08 0.05 -0.07 -0.39 0.22 21 1 -0.02 0.04 0.03 0.01 -0.08 -0.05 0.07 -0.39 -0.22 22 1 0.19 0.35 -0.16 0.04 0.03 -0.05 0.11 0.21 -0.07 23 1 0.19 -0.35 -0.16 -0.04 0.03 0.05 -0.11 0.21 0.07 43 44 45 A A A Frequencies -- 1391.4346 1391.4887 1403.8565 Red. masses -- 1.1131 8.0482 1.4331 Frc consts -- 1.2697 9.1813 1.6641 IR Inten -- 2.6338 207.6053 10.5639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 2 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 3 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 4 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 5 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 6 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 7 6 -0.03 0.05 0.02 0.02 0.00 -0.01 -0.08 -0.08 0.05 8 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 9 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 10 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 11 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 12 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 13 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 14 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 15 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 16 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 17 1 0.44 -0.24 0.08 -0.15 0.06 -0.02 0.48 -0.12 0.03 18 1 -0.44 -0.24 -0.08 -0.15 -0.06 -0.02 0.48 0.12 0.03 19 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 20 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 21 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 22 1 0.07 -0.25 -0.41 -0.02 0.08 0.14 0.11 -0.17 -0.42 23 1 -0.07 -0.25 0.41 -0.02 -0.08 0.14 0.11 0.17 -0.42 46 47 48 A A A Frequencies -- 1408.2404 1441.4027 1480.0433 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 -0.03 -0.05 0.01 -0.07 -0.08 0.04 0.15 -0.06 -0.07 2 6 0.00 -0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.08 3 6 0.00 0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.08 4 6 -0.03 0.05 0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 7 6 0.03 0.21 -0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 8 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 13 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 14 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 16 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 17 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.05 18 1 0.21 0.37 0.16 0.26 -0.35 -0.10 -0.08 0.10 0.05 19 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 20 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 21 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 22 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 -0.13 -0.16 0.09 23 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 -0.13 0.16 0.09 49 50 51 A A A Frequencies -- 1544.9560 1672.4983 1695.3798 Red. masses -- 4.5390 9.5412 8.4343 Frc consts -- 6.3832 15.7248 14.2835 IR Inten -- 2.8012 13.5528 18.2360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 -0.21 0.13 0.34 2 6 0.05 0.24 -0.11 -0.07 0.43 0.17 0.14 -0.19 -0.31 3 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 -0.14 -0.19 0.31 4 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 0.21 0.13 -0.34 5 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 -0.02 -0.01 0.00 6 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 0.02 -0.01 0.00 7 6 0.06 0.03 -0.06 -0.03 0.01 0.01 0.07 0.01 -0.06 8 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 -0.07 0.01 0.06 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 -0.05 0.01 -0.04 14 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 0.05 0.01 0.04 15 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 16 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 0.11 0.15 -0.08 17 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 0.14 0.05 -0.04 18 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 -0.14 0.05 0.04 19 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 -0.11 0.15 0.08 20 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 -0.04 0.30 0.00 21 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 0.04 0.30 0.00 22 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 0.03 0.01 -0.04 23 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 -0.03 0.01 0.04 52 53 54 A A A Frequencies -- 2099.3514 2175.7810 2985.5539 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9182 5.7043 IR Inten -- 616.7937 199.7997 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 9 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 10 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 12 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 13 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 14 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 15 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 16 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 19 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 0.20 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 -0.20 55 56 57 A A A Frequencies -- 3008.0719 3078.3856 3079.2751 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2902 6.3387 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 0.00 0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 8 6 0.04 0.00 0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 -0.14 -0.36 0.04 0.19 0.55 0.04 0.18 0.53 18 1 0.00 0.14 -0.36 0.04 -0.19 0.55 -0.04 0.18 -0.53 19 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 1 -0.51 0.20 -0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.18 23 1 -0.51 -0.20 -0.21 -0.34 -0.12 -0.17 0.36 0.13 0.18 58 59 60 A A A Frequencies -- 3164.4633 3165.4307 3179.5150 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6864 10.5004 46.0260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 0.01 0.00 2 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.04 3 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 4 6 0.01 -0.05 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 0.68 0.07 0.09 0.67 0.07 -0.02 -0.16 -0.02 17 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 1 -0.09 0.68 -0.07 0.09 -0.67 0.07 0.02 -0.16 0.02 20 1 0.07 -0.08 -0.12 -0.08 0.10 0.14 0.31 -0.35 -0.51 21 1 -0.07 -0.08 0.12 -0.08 -0.10 0.14 -0.31 -0.35 0.51 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8852 3220.1754 3226.9858 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8729 52.8119 86.2491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 6 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.02 -0.02 -0.28 0.42 0.50 -0.27 0.42 0.50 14 1 0.01 0.02 -0.02 0.28 0.42 -0.50 -0.27 -0.42 0.50 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.18 0.02 0.00 0.02 0.00 0.00 0.02 0.00 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.03 -0.18 0.02 0.00 0.02 0.00 0.00 -0.02 0.00 20 1 0.30 -0.34 -0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 21 1 0.30 0.34 -0.50 0.00 0.00 0.00 0.01 0.01 -0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.839112103.190712772.46038 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 485714.7 (Joules/Mol) 116.08861 (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) 319.09 347.38 489.67 564.42 643.89 708.42 790.83 839.09 864.10 975.28 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 2073.85 2129.45 2222.84 2406.35 2439.27 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.95 4554.34 4574.61 4589.53 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 0.340052D-68 -68.468455 -157.654444 Total V=0 0.421683D+17 16.624986 38.280445 Vib (Bot) 0.351649D-82 -82.453891 -189.857100 Vib (Bot) 1 0.330670D+01 0.519395 1.195952 Vib (Bot) 2 0.183227D+01 0.262990 0.605556 Vib (Bot) 3 0.180147D+01 0.255626 0.588601 Vib (Bot) 4 0.121266D+01 0.083739 0.192817 Vib (Bot) 5 0.106505D+01 0.027370 0.063021 Vib (Bot) 6 0.891222D+00 -0.050014 -0.115162 Vib (Bot) 7 0.811585D+00 -0.090666 -0.208766 Vib (Bot) 8 0.545467D+00 -0.263232 -0.606113 Vib (Bot) 9 0.456894D+00 -0.340185 -0.783304 Vib (Bot) 10 0.383956D+00 -0.415719 -0.957228 Vib (Bot) 11 0.336049D+00 -0.473598 -1.090499 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253150 Vib (Bot) 13 0.260448D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392408 Vib (V=0) 0.436064D+03 2.639550 6.077789 Vib (V=0) 1 0.384429D+01 0.584816 1.346590 Vib (V=0) 2 0.239927D+01 0.380079 0.875163 Vib (V=0) 3 0.236957D+01 0.374669 0.862707 Vib (V=0) 4 0.181170D+01 0.258085 0.594263 Vib (V=0) 5 0.167658D+01 0.224423 0.516754 Vib (V=0) 6 0.152190D+01 0.182386 0.419958 Vib (V=0) 7 0.145324D+01 0.162338 0.373797 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 0.053238 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 13.850326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000056 0.000000120 -0.000000242 2 6 0.000000039 0.000000130 -0.000000023 3 6 0.000000077 -0.000000092 -0.000000004 4 6 0.000000037 -0.000000161 -0.000000195 5 6 -0.000000098 -0.000000220 0.000000025 6 6 -0.000000008 0.000000166 0.000000090 7 6 -0.000000076 0.000000008 0.000000108 8 6 -0.000000074 0.000000049 0.000000030 9 6 0.000000142 0.000000024 -0.000000055 10 8 0.000000002 0.000000013 0.000000047 11 6 0.000000106 0.000000021 0.000000019 12 8 -0.000000007 -0.000000019 -0.000000011 13 1 -0.000000039 0.000000011 0.000000044 14 1 -0.000000042 -0.000000030 0.000000075 15 8 -0.000000006 0.000000007 0.000000006 16 1 -0.000000034 -0.000000030 0.000000069 17 1 -0.000000013 -0.000000001 0.000000003 18 1 0.000000019 0.000000028 -0.000000017 19 1 0.000000002 -0.000000030 0.000000081 20 1 -0.000000037 -0.000000019 0.000000000 21 1 -0.000000026 0.000000021 -0.000000007 22 1 0.000000000 0.000000007 -0.000000010 23 1 -0.000000019 -0.000000002 -0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000242 RMS 0.000000073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000166 RMS 0.000000024 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 --- -0.03100 0.00034 0.00160 0.00265 0.00470 Eigenvalues --- 0.00472 0.00577 0.00732 0.00772 0.00833 Eigenvalues --- 0.00948 0.01161 0.01194 0.01323 0.01365 Eigenvalues --- 0.01597 0.01605 0.01686 0.01950 0.01981 Eigenvalues --- 0.02123 0.02234 0.02411 0.02413 0.02574 Eigenvalues --- 0.03187 0.03309 0.03351 0.03454 0.04954 Eigenvalues --- 0.05078 0.05099 0.05532 0.06005 0.09096 Eigenvalues --- 0.09357 0.10414 0.13162 0.13215 0.19191 Eigenvalues --- 0.22244 0.24865 0.26080 0.26716 0.28694 Eigenvalues --- 0.28936 0.31543 0.31577 0.31899 0.32584 Eigenvalues --- 0.33995 0.34318 0.34626 0.35181 0.35803 Eigenvalues --- 0.37754 0.38407 0.39943 0.41706 0.53002 Eigenvalues --- 0.64743 1.17460 1.18093 Eigenvectors required to have negative eigenvalues: R12 R2 R20 R24 R14 1 -0.34396 -0.34396 -0.21864 -0.21864 -0.16437 R4 R17 R21 R7 R10 1 -0.16437 -0.15857 -0.15857 -0.12617 -0.12617 Angle between quadratic step and forces= 80.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000230 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 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R3 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R4 4.53400 0.00000 0.00000 0.00000 0.00000 4.53400 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R7 5.11438 0.00000 0.00000 0.00000 0.00000 5.11437 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R10 5.11438 0.00000 0.00000 0.00000 0.00000 5.11437 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R13 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R14 4.53400 0.00000 0.00000 0.00000 0.00000 4.53400 R15 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R16 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R17 5.15485 0.00000 0.00000 0.00000 0.00000 5.15485 R18 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R19 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R20 4.83925 0.00000 0.00000 0.00000 0.00000 4.83925 R21 5.15485 0.00000 0.00000 0.00000 0.00000 5.15485 R22 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R23 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R24 4.83925 0.00000 0.00000 0.00000 0.00000 4.83925 R25 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R26 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R27 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R28 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R29 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R30 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R31 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R32 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R33 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09303 0.00000 0.00000 0.00000 0.00000 2.09302 A2 2.15917 0.00000 0.00000 0.00000 0.00000 2.15917 A3 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A4 1.44858 0.00000 0.00000 0.00000 0.00000 1.44858 A5 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A6 1.42425 0.00000 0.00000 0.00000 0.00000 1.42425 A7 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A8 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A9 1.57287 0.00000 0.00000 0.00000 0.00000 1.57287 A10 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A11 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 A12 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A13 1.57287 0.00000 0.00000 0.00000 0.00000 1.57287 A14 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A15 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A16 2.07221 0.00000 0.00000 0.00000 0.00000 2.07221 A17 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A18 2.15917 0.00000 0.00000 0.00000 0.00000 2.15917 A19 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A20 1.44858 0.00000 0.00000 0.00000 0.00000 1.44858 A21 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A22 1.42425 0.00000 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0.00000 0.00000 -0.00921 D167 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 D168 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D169 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000014 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-1.980428D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1624 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4905 -DE/DX = 0.0 ! ! R4 R(1,13) 2.3993 -DE/DX = 0.0 ! ! R5 R(1,16) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3972 -DE/DX = 0.0 ! ! R7 R(2,6) 2.7064 -DE/DX = 0.0 ! ! R8 R(2,21) 1.1006 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R10 R(3,5) 2.7064 -DE/DX = 0.0 ! ! R11 R(3,20) 1.1006 -DE/DX = 0.0 ! ! R12 R(4,5) 2.1624 -DE/DX = 0.0 ! ! R13 R(4,8) 1.4905 -DE/DX = 0.0 ! ! R14 R(4,14) 2.3993 -DE/DX = 0.0 ! ! R15 R(4,19) 1.1024 -DE/DX = 0.0 ! ! R16 R(5,6) 1.4085 -DE/DX = 0.0 ! ! R17 R(5,8) 2.7278 -DE/DX = 0.0 ! ! R18 R(5,9) 1.4892 -DE/DX = 0.0 ! ! R19 R(5,14) 1.0929 -DE/DX = 0.0 ! ! R20 R(5,19) 2.5608 -DE/DX = 0.0 ! ! R21 R(6,7) 2.7278 -DE/DX = 0.0 ! ! R22 R(6,11) 1.4892 -DE/DX = 0.0 ! ! R23 R(6,13) 1.0929 -DE/DX = 0.0 ! ! R24 R(6,16) 2.5608 -DE/DX = 0.0 ! ! R25 R(7,8) 1.523 -DE/DX = 0.0 ! ! R26 R(7,17) 1.1224 -DE/DX = 0.0 ! ! R27 R(7,22) 1.1261 -DE/DX = 0.0 ! ! R28 R(8,18) 1.1224 -DE/DX = 0.0 ! ! R29 R(8,23) 1.1261 -DE/DX = 0.0 ! ! R30 R(9,10) 1.409 -DE/DX = 0.0 ! ! R31 R(9,15) 1.2206 -DE/DX = 0.0 ! ! R32 R(10,11) 1.409 -DE/DX = 0.0 ! ! R33 R(11,12) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,7) 119.9215 -DE/DX = 0.0 ! ! A2 A(2,1,13) 123.7115 -DE/DX = 0.0 ! ! A3 A(2,1,16) 119.9727 -DE/DX = 0.0 ! ! A4 A(7,1,13) 82.9973 -DE/DX = 0.0 ! ! A5 A(7,1,16) 116.2572 -DE/DX = 0.0 ! ! A6 A(13,1,16) 81.6037 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.2163 -DE/DX = 0.0 ! ! A8 A(1,2,21) 120.7315 -DE/DX = 0.0 ! ! A9 A(3,2,6) 90.119 -DE/DX = 0.0 ! ! A10 A(3,2,21) 120.3283 -DE/DX = 0.0 ! ! A11 A(6,2,21) 118.7286 -DE/DX = 0.0 ! ! A12 A(2,3,4) 118.2163 -DE/DX = 0.0 ! ! A13 A(2,3,5) 90.1191 -DE/DX = 0.0 ! ! A14 A(2,3,20) 120.3283 -DE/DX = 0.0 ! ! A15 A(4,3,20) 120.7315 -DE/DX = 0.0 ! ! A16 A(5,3,20) 118.7286 -DE/DX = 0.0 ! ! A17 A(3,4,8) 119.9215 -DE/DX = 0.0 ! ! A18 A(3,4,14) 123.7115 -DE/DX = 0.0 ! ! A19 A(3,4,19) 119.9728 -DE/DX = 0.0 ! ! A20 A(8,4,14) 82.9973 -DE/DX = 0.0 ! ! A21 A(8,4,19) 116.2572 -DE/DX = 0.0 ! ! A22 A(14,4,19) 81.6037 -DE/DX = 0.0 ! ! A23 A(3,5,6) 89.8809 -DE/DX = 0.0 ! ! A24 A(3,5,8) 54.7011 -DE/DX = 0.0 ! ! A25 A(3,5,9) 81.6 -DE/DX = 0.0 ! ! A26 A(3,5,14) 119.2223 -DE/DX = 0.0 ! ! A27 A(3,5,19) 48.4585 -DE/DX = 0.0 ! ! A28 A(4,5,6) 107.5771 -DE/DX = 0.0 ! ! A29 A(4,5,9) 100.022 -DE/DX = 0.0 ! ! A30 A(6,5,8) 91.2024 -DE/DX = 0.0 ! ! A31 A(6,5,9) 106.9985 -DE/DX = 0.0 ! ! A32 A(6,5,14) 126.1483 -DE/DX = 0.0 ! ! A33 A(6,5,19) 132.8032 -DE/DX = 0.0 ! ! A34 A(8,5,9) 132.8488 -DE/DX = 0.0 ! ! A35 A(8,5,14) 75.1391 -DE/DX = 0.0 ! ! A36 A(8,5,19) 49.3125 -DE/DX = 0.0 ! ! A37 A(9,5,14) 120.5096 -DE/DX = 0.0 ! ! A38 A(9,5,19) 89.8648 -DE/DX = 0.0 ! ! A39 A(14,5,19) 73.8936 -DE/DX = 0.0 ! ! A40 A(1,6,5) 107.577 -DE/DX = 0.0 ! ! A41 A(1,6,11) 100.0222 -DE/DX = 0.0 ! ! A42 A(2,6,5) 89.881 -DE/DX = 0.0 ! ! A43 A(2,6,7) 54.7012 -DE/DX = 0.0 ! ! A44 A(2,6,11) 81.6001 -DE/DX = 0.0 ! ! A45 A(2,6,13) 119.2222 -DE/DX = 0.0 ! ! A46 A(2,6,16) 48.4585 -DE/DX = 0.0 ! ! A47 A(5,6,7) 91.2022 -DE/DX = 0.0 ! ! A48 A(5,6,11) 106.9985 -DE/DX = 0.0 ! ! A49 A(5,6,13) 126.1484 -DE/DX = 0.0 ! ! A50 A(5,6,16) 132.8031 -DE/DX = 0.0 ! ! A51 A(7,6,11) 132.849 -DE/DX = 0.0 ! ! A52 A(7,6,13) 75.1392 -DE/DX = 0.0 ! ! A53 A(7,6,16) 49.3125 -DE/DX = 0.0 ! ! A54 A(11,6,13) 120.5096 -DE/DX = 0.0 ! ! A55 A(11,6,16) 89.8651 -DE/DX = 0.0 ! ! A56 A(13,6,16) 73.8934 -DE/DX = 0.0 ! ! A57 A(1,7,8) 113.5599 -DE/DX = 0.0 ! ! A58 A(1,7,17) 110.0826 -DE/DX = 0.0 ! ! A59 A(1,7,22) 107.4561 -DE/DX = 0.0 ! ! A60 A(6,7,8) 88.7978 -DE/DX = 0.0 ! ! A61 A(6,7,17) 77.7858 -DE/DX = 0.0 ! ! A62 A(6,7,22) 158.1035 -DE/DX = 0.0 ! ! A63 A(8,7,17) 109.9447 -DE/DX = 0.0 ! ! A64 A(8,7,22) 109.0782 -DE/DX = 0.0 ! ! A65 A(17,7,22) 106.4388 -DE/DX = 0.0 ! ! A66 A(4,8,7) 113.5599 -DE/DX = 0.0 ! ! A67 A(4,8,18) 110.0826 -DE/DX = 0.0 ! ! A68 A(4,8,23) 107.456 -DE/DX = 0.0 ! ! A69 A(5,8,7) 88.7975 -DE/DX = 0.0 ! ! A70 A(5,8,18) 77.7862 -DE/DX = 0.0 ! ! A71 A(5,8,23) 158.1036 -DE/DX = 0.0 ! ! A72 A(7,8,18) 109.9448 -DE/DX = 0.0 ! ! A73 A(7,8,23) 109.0782 -DE/DX = 0.0 ! ! A74 A(18,8,23) 106.4388 -DE/DX = 0.0 ! ! A75 A(5,9,10) 109.0179 -DE/DX = 0.0 ! ! A76 A(5,9,15) 134.7616 -DE/DX = 0.0 ! ! A77 A(10,9,15) 116.2183 -DE/DX = 0.0 ! ! A78 A(9,10,11) 107.9643 -DE/DX = 0.0 ! ! A79 A(6,11,10) 109.0179 -DE/DX = 0.0 ! ! A80 A(6,11,12) 134.7616 -DE/DX = 0.0 ! ! A81 A(10,11,12) 116.2183 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 33.6771 -DE/DX = 0.0 ! ! D2 D(7,1,2,21) -156.0385 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -68.7322 -DE/DX = 0.0 ! ! D4 D(13,1,2,21) 101.5521 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) -169.2273 -DE/DX = 0.0 ! ! D6 D(16,1,2,21) 1.0571 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) -32.2117 -DE/DX = 0.0 ! ! D8 D(2,1,7,17) -155.967 -DE/DX = 0.0 ! ! D9 D(2,1,7,22) 88.5132 -DE/DX = 0.0 ! ! D10 D(13,1,7,8) 92.8519 -DE/DX = 0.0 ! ! D11 D(13,1,7,17) -30.9034 -DE/DX = 0.0 ! ! D12 D(13,1,7,22) -146.4232 -DE/DX = 0.0 ! ! D13 D(16,1,7,8) 169.8704 -DE/DX = 0.0 ! ! D14 D(16,1,7,17) 46.1151 -DE/DX = 0.0 ! ! D15 D(16,1,7,22) -69.4047 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) 46.4012 -DE/DX = 0.0 ! ! D18 D(1,2,3,20) 170.3249 -DE/DX = 0.0 ! ! D19 D(6,2,3,4) -46.4014 -DE/DX = 0.0 ! ! D20 D(6,2,3,5) -0.0001 -DE/DX = 0.0 ! ! D21 D(6,2,3,20) 123.9236 -DE/DX = 0.0 ! ! D22 D(21,2,3,4) -170.3251 -DE/DX = 0.0 ! ! D23 D(21,2,3,5) -123.9238 -DE/DX = 0.0 ! ! D24 D(21,2,3,20) -0.0001 -DE/DX = 0.0 ! ! D25 D(3,2,6,5) 0.0002 -DE/DX = 0.0 ! ! D26 D(3,2,6,7) 91.5576 -DE/DX = 0.0 ! ! D27 D(3,2,6,11) -107.2068 -DE/DX = 0.0 ! ! D28 D(3,2,6,13) 132.4339 -DE/DX = 0.0 ! ! D29 D(3,2,6,16) 155.4591 -DE/DX = 0.0 ! ! D30 D(21,2,6,5) 125.2383 -DE/DX = 0.0 ! ! D31 D(21,2,6,7) -143.2043 -DE/DX = 0.0 ! ! D32 D(21,2,6,11) 18.0314 -DE/DX = 0.0 ! ! D33 D(21,2,6,13) -102.3279 -DE/DX = 0.0 ! ! D34 D(21,2,6,16) -79.3028 -DE/DX = 0.0 ! ! D35 D(2,3,4,8) -33.6772 -DE/DX = 0.0 ! ! D36 D(2,3,4,14) 68.7321 -DE/DX = 0.0 ! ! D37 D(2,3,4,19) 169.2273 -DE/DX = 0.0 ! ! D38 D(20,3,4,8) 156.0384 -DE/DX = 0.0 ! ! D39 D(20,3,4,14) -101.5523 -DE/DX = 0.0 ! ! D40 D(20,3,4,19) -1.0571 -DE/DX = 0.0 ! ! D41 D(2,3,5,6) 0.0002 -DE/DX = 0.0 ! ! D42 D(2,3,5,8) -91.5575 -DE/DX = 0.0 ! ! D43 D(2,3,5,9) 107.2072 -DE/DX = 0.0 ! ! D44 D(2,3,5,14) -132.4335 -DE/DX = 0.0 ! ! D45 D(2,3,5,19) -155.459 -DE/DX = 0.0 ! ! D46 D(20,3,5,6) -125.238 -DE/DX = 0.0 ! ! D47 D(20,3,5,8) 143.2043 -DE/DX = 0.0 ! ! D48 D(20,3,5,9) -18.031 -DE/DX = 0.0 ! ! D49 D(20,3,5,14) 102.3283 -DE/DX = 0.0 ! ! D50 D(20,3,5,19) 79.3028 -DE/DX = 0.0 ! ! D51 D(3,4,8,7) 32.2122 -DE/DX = 0.0 ! ! D52 D(3,4,8,18) 155.9676 -DE/DX = 0.0 ! ! D53 D(3,4,8,23) -88.5127 -DE/DX = 0.0 ! ! D54 D(14,4,8,7) -92.8514 -DE/DX = 0.0 ! ! D55 D(14,4,8,18) 30.904 -DE/DX = 0.0 ! ! D56 D(14,4,8,23) 146.4237 -DE/DX = 0.0 ! ! D57 D(19,4,8,7) -169.87 -DE/DX = 0.0 ! ! D58 D(19,4,8,18) -46.1146 -DE/DX = 0.0 ! ! D59 D(19,4,8,23) 69.4052 -DE/DX = 0.0 ! ! D60 D(3,5,6,1) -25.5458 -DE/DX = 0.0 ! ! D61 D(3,5,6,2) -0.0001 -DE/DX = 0.0 ! ! D62 D(3,5,6,7) -54.6892 -DE/DX = 0.0 ! ! D63 D(3,5,6,11) 81.1764 -DE/DX = 0.0 ! ! D64 D(3,5,6,13) -127.0901 -DE/DX = 0.0 ! ! D65 D(3,5,6,16) -25.0694 -DE/DX = 0.0 ! ! D66 D(4,5,6,1) -0.0002 -DE/DX = 0.0 ! ! D67 D(4,5,6,2) 25.5455 -DE/DX = 0.0 ! ! D68 D(4,5,6,7) -29.1436 -DE/DX = 0.0 ! ! D69 D(4,5,6,11) 106.722 -DE/DX = 0.0 ! ! D70 D(4,5,6,13) -101.5445 -DE/DX = 0.0 ! ! D71 D(4,5,6,16) 0.4762 -DE/DX = 0.0 ! ! D72 D(8,5,6,1) 29.1433 -DE/DX = 0.0 ! ! D73 D(8,5,6,2) 54.689 -DE/DX = 0.0 ! ! D74 D(8,5,6,7) -0.0001 -DE/DX = 0.0 ! ! D75 D(8,5,6,11) 135.8655 -DE/DX = 0.0 ! ! D76 D(8,5,6,13) -72.4011 -DE/DX = 0.0 ! ! D77 D(8,5,6,16) 29.6196 -DE/DX = 0.0 ! ! D78 D(9,5,6,1) -106.7222 -DE/DX = 0.0 ! ! D79 D(9,5,6,2) -81.1765 -DE/DX = 0.0 ! ! D80 D(9,5,6,7) -135.8656 -DE/DX = 0.0 ! ! D81 D(9,5,6,11) 0.0 -DE/DX = 0.0 ! ! D82 D(9,5,6,13) 151.7334 -DE/DX = 0.0 ! ! D83 D(9,5,6,16) -106.2458 -DE/DX = 0.0 ! ! D84 D(14,5,6,1) 101.5443 -DE/DX = 0.0 ! ! D85 D(14,5,6,2) 127.09 -DE/DX = 0.0 ! ! D86 D(14,5,6,7) 72.4009 -DE/DX = 0.0 ! ! D87 D(14,5,6,11) -151.7335 -DE/DX = 0.0 ! ! D88 D(14,5,6,13) -0.0001 -DE/DX = 0.0 ! ! D89 D(14,5,6,16) 102.0206 -DE/DX = 0.0 ! ! D90 D(19,5,6,1) -0.4767 -DE/DX = 0.0 ! ! D91 D(19,5,6,2) 25.069 -DE/DX = 0.0 ! ! D92 D(19,5,6,7) -29.6201 -DE/DX = 0.0 ! ! D93 D(19,5,6,11) 106.2455 -DE/DX = 0.0 ! ! D94 D(19,5,6,13) -102.0211 -DE/DX = 0.0 ! ! D95 D(19,5,6,16) -0.0004 -DE/DX = 0.0 ! ! D96 D(3,5,8,7) 89.0028 -DE/DX = 0.0 ! ! D97 D(3,5,8,18) -160.2874 -DE/DX = 0.0 ! ! D98 D(3,5,8,23) -56.5281 -DE/DX = 0.0 ! ! D99 D(6,5,8,7) 0.0002 -DE/DX = 0.0 ! ! D100 D(6,5,8,18) 110.71 -DE/DX = 0.0 ! ! D101 D(6,5,8,23) -145.5306 -DE/DX = 0.0 ! ! D102 D(9,5,8,7) 114.7283 -DE/DX = 0.0 ! ! D103 D(9,5,8,18) -134.5619 -DE/DX = 0.0 ! ! D104 D(9,5,8,23) -30.8026 -DE/DX = 0.0 ! ! D105 D(14,5,8,7) -127.2183 -DE/DX = 0.0 ! ! D106 D(14,5,8,18) -16.5085 -DE/DX = 0.0 ! ! D107 D(14,5,8,23) 87.2509 -DE/DX = 0.0 ! ! D108 D(19,5,8,7) 151.431 -DE/DX = 0.0 ! ! D109 D(19,5,8,18) -97.8592 -DE/DX = 0.0 ! ! D110 D(19,5,8,23) 5.9001 -DE/DX = 0.0 ! ! D111 D(3,5,9,10) -86.9623 -DE/DX = 0.0 ! ! D112 D(3,5,9,15) 93.6196 -DE/DX = 0.0 ! ! D113 D(4,5,9,10) -111.6816 -DE/DX = 0.0 ! ! D114 D(4,5,9,15) 68.9004 -DE/DX = 0.0 ! ! D115 D(6,5,9,10) 0.3243 -DE/DX = 0.0 ! ! D116 D(6,5,9,15) -179.0937 -DE/DX = 0.0 ! ! D117 D(8,5,9,10) -107.9458 -DE/DX = 0.0 ! ! D118 D(8,5,9,15) 72.6361 -DE/DX = 0.0 ! ! D119 D(14,5,9,10) 153.9738 -DE/DX = 0.0 ! ! D120 D(14,5,9,15) -25.4443 -DE/DX = 0.0 ! ! D121 D(19,5,9,10) -134.8947 -DE/DX = 0.0 ! ! D122 D(19,5,9,15) 45.6872 -DE/DX = 0.0 ! ! D123 D(2,6,7,8) -89.0025 -DE/DX = 0.0 ! ! D124 D(2,6,7,17) 160.2878 -DE/DX = 0.0 ! ! D125 D(2,6,7,22) 56.5294 -DE/DX = 0.0 ! ! D126 D(5,6,7,8) 0.0002 -DE/DX = 0.0 ! ! D127 D(5,6,7,17) -110.7095 -DE/DX = 0.0 ! ! D128 D(5,6,7,22) 145.5321 -DE/DX = 0.0 ! ! D129 D(11,6,7,8) -114.7276 -DE/DX = 0.0 ! ! D130 D(11,6,7,17) 134.5626 -DE/DX = 0.0 ! ! D131 D(11,6,7,22) 30.8042 -DE/DX = 0.0 ! ! D132 D(13,6,7,8) 127.2188 -DE/DX = 0.0 ! ! D133 D(13,6,7,17) 16.5091 -DE/DX = 0.0 ! ! D134 D(13,6,7,22) -87.2493 -DE/DX = 0.0 ! ! D135 D(16,6,7,8) -151.4307 -DE/DX = 0.0 ! ! D136 D(16,6,7,17) 97.8596 -DE/DX = 0.0 ! ! D137 D(16,6,7,22) -5.8988 -DE/DX = 0.0 ! ! D138 D(1,6,11,10) 111.6815 -DE/DX = 0.0 ! ! D139 D(1,6,11,12) -68.9004 -DE/DX = 0.0 ! ! D140 D(2,6,11,10) 86.9624 -DE/DX = 0.0 ! ! D141 D(2,6,11,12) -93.6195 -DE/DX = 0.0 ! ! D142 D(5,6,11,10) -0.3243 -DE/DX = 0.0 ! ! D143 D(5,6,11,12) 179.0938 -DE/DX = 0.0 ! ! D144 D(7,6,11,10) 107.9456 -DE/DX = 0.0 ! ! D145 D(7,6,11,12) -72.6363 -DE/DX = 0.0 ! ! D146 D(13,6,11,10) -153.9737 -DE/DX = 0.0 ! ! D147 D(13,6,11,12) 25.4443 -DE/DX = 0.0 ! ! D148 D(16,6,11,10) 134.8947 -DE/DX = 0.0 ! ! D149 D(16,6,11,12) -45.6872 -DE/DX = 0.0 ! ! D150 D(1,7,8,4) -0.0004 -DE/DX = 0.0 ! ! D151 D(1,7,8,5) -47.2884 -DE/DX = 0.0 ! ! D152 D(1,7,8,18) -123.8307 -DE/DX = 0.0 ! ! D153 D(1,7,8,23) 119.8069 -DE/DX = 0.0 ! ! D154 D(6,7,8,4) 47.2879 -DE/DX = 0.0 ! ! D155 D(6,7,8,5) -0.0001 -DE/DX = 0.0 ! ! D156 D(6,7,8,18) -76.5425 -DE/DX = 0.0 ! ! D157 D(6,7,8,23) 167.0951 -DE/DX = 0.0 ! ! D158 D(17,7,8,4) 123.83 -DE/DX = 0.0 ! ! D159 D(17,7,8,5) 76.542 -DE/DX = 0.0 ! ! D160 D(17,7,8,18) -0.0004 -DE/DX = 0.0 ! ! D161 D(17,7,8,23) -116.3627 -DE/DX = 0.0 ! ! D162 D(22,7,8,4) -119.8077 -DE/DX = 0.0 ! ! D163 D(22,7,8,5) -167.0957 -DE/DX = 0.0 ! ! D164 D(22,7,8,18) 116.3619 -DE/DX = 0.0 ! ! D165 D(22,7,8,23) -0.0004 -DE/DX = 0.0 ! ! D166 D(5,9,10,11) -0.5275 -DE/DX = 0.0 ! ! D167 D(15,9,10,11) 179.0119 -DE/DX = 0.0 ! ! D168 D(9,10,11,6) 0.5275 -DE/DX = 0.0 ! ! 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WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 18:27:41 2011.