Entering Link 1 = C:\G09W\l1.exe PID= 3716. 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_exo_unfreeze_coordination_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 -2.33977 0.68545 -0.66457 C -1.34241 1.34709 0.1087 C -0.98909 0.76156 1.43534 C -0.98933 -0.76162 1.43558 C -1.34229 -1.34743 0.10884 C -2.33965 -0.68606 -0.66459 H -3.00106 1.26701 -1.32182 H -1.2149 2.43729 0.01053 H 0.01494 1.14414 1.76594 H 0.01474 -1.14427 1.76569 H -1.21439 -2.43759 0.01089 H -3.00087 -1.26771 -1.32183 C 1.43858 -1.14079 -0.23627 C 0.28001 -0.7217 -1.0687 C 0.27975 0.72131 -1.06901 C 1.43795 1.14111 -0.23654 O 2.09689 0.00039 0.26123 H 0.00595 -1.32016 -1.94318 H 0.00576 1.31943 -1.94374 O 1.90732 2.21677 0.10114 O 1.90869 -2.21619 0.10123 H -1.73831 -1.1339 2.18803 H -1.73767 1.13433 2.18809 The following ModRedundant input section has been read: B 5 14 D B 2 15 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4249 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3715 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0989 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.6508 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4925 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.102 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.1 calculate D2E/DX2 analytically ! ! R8 R(2,19) 2.4558 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.5232 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.1242 calculate D2E/DX2 analytically ! ! R11 R(3,23) 1.1251 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.4926 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.1241 calculate D2E/DX2 analytically ! ! R14 R(4,22) 1.1251 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.4249 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.102 calculate D2E/DX2 analytically ! ! R17 R(5,14) 2.1 calculate D2E/DX2 analytically ! ! R18 R(5,18) 2.4555 calculate D2E/DX2 analytically ! ! R19 R(6,12) 1.0989 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.6509 calculate D2E/DX2 analytically ! ! R21 R(8,15) 2.5187 calculate D2E/DX2 analytically ! ! R22 R(9,16) 2.4566 calculate D2E/DX2 analytically ! ! R23 R(10,13) 2.4567 calculate D2E/DX2 analytically ! ! R24 R(11,14) 2.5185 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.4869 calculate D2E/DX2 analytically ! ! R26 R(13,17) 1.4083 calculate D2E/DX2 analytically ! ! R27 R(13,21) 1.2212 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.443 calculate D2E/DX2 analytically ! ! R29 R(14,18) 1.0945 calculate D2E/DX2 analytically ! ! R30 R(15,16) 1.4868 calculate D2E/DX2 analytically ! ! R31 R(15,19) 1.0945 calculate D2E/DX2 analytically ! ! R32 R(16,17) 1.4083 calculate D2E/DX2 analytically ! ! R33 R(16,20) 1.2212 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.6633 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0041 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.9567 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 90.7699 calculate D2E/DX2 analytically ! ! A5 A(7,1,15) 119.7537 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 117.7677 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 119.4719 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 85.7265 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 116.0963 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 101.4623 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 127.4809 calculate D2E/DX2 analytically ! ! A12 A(8,2,19) 82.7139 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.1043 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.8353 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 107.8907 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 109.9021 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 109.335 calculate D2E/DX2 analytically ! ! A18 A(9,3,23) 106.5418 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.1015 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 109.8968 calculate D2E/DX2 analytically ! ! A21 A(3,4,22) 109.3361 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 109.7947 calculate D2E/DX2 analytically ! ! A23 A(5,4,22) 107.8897 calculate D2E/DX2 analytically ! ! A24 A(10,4,22) 106.5943 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 117.7632 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 116.0916 calculate D2E/DX2 analytically ! ! A27 A(4,5,14) 101.4663 calculate D2E/DX2 analytically ! ! A28 A(4,5,18) 127.4892 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 119.4825 calculate D2E/DX2 analytically ! ! A30 A(6,5,18) 85.7308 calculate D2E/DX2 analytically ! ! A31 A(11,5,18) 82.7025 calculate D2E/DX2 analytically ! ! A32 A(1,6,5) 117.6586 calculate D2E/DX2 analytically ! ! A33 A(1,6,12) 121.9572 calculate D2E/DX2 analytically ! ! A34 A(1,6,14) 90.7754 calculate D2E/DX2 analytically ! ! A35 A(5,6,12) 120.0098 calculate D2E/DX2 analytically ! ! A36 A(12,6,14) 119.7589 calculate D2E/DX2 analytically ! ! A37 A(3,9,16) 106.094 calculate D2E/DX2 analytically ! ! A38 A(4,10,13) 106.1352 calculate D2E/DX2 analytically ! ! A39 A(10,13,14) 90.2875 calculate D2E/DX2 analytically ! ! A40 A(10,13,17) 89.0944 calculate D2E/DX2 analytically ! ! A41 A(10,13,21) 89.8084 calculate D2E/DX2 analytically ! ! A42 A(14,13,17) 109.4885 calculate D2E/DX2 analytically ! ! A43 A(14,13,21) 134.6575 calculate D2E/DX2 analytically ! ! A44 A(17,13,21) 115.8494 calculate D2E/DX2 analytically ! ! A45 A(5,14,13) 101.7728 calculate D2E/DX2 analytically ! ! A46 A(5,14,15) 107.3346 calculate D2E/DX2 analytically ! ! A47 A(6,14,11) 50.0174 calculate D2E/DX2 analytically ! ! A48 A(6,14,13) 133.5078 calculate D2E/DX2 analytically ! ! A49 A(6,14,15) 89.2215 calculate D2E/DX2 analytically ! ! A50 A(6,14,18) 83.2062 calculate D2E/DX2 analytically ! ! A51 A(11,14,13) 91.7377 calculate D2E/DX2 analytically ! ! A52 A(11,14,15) 132.9447 calculate D2E/DX2 analytically ! ! A53 A(11,14,18) 79.7109 calculate D2E/DX2 analytically ! ! A54 A(13,14,15) 106.3866 calculate D2E/DX2 analytically ! ! A55 A(13,14,18) 119.2276 calculate D2E/DX2 analytically ! ! A56 A(15,14,18) 123.1315 calculate D2E/DX2 analytically ! ! A57 A(1,15,8) 50.0147 calculate D2E/DX2 analytically ! ! A58 A(1,15,14) 89.2332 calculate D2E/DX2 analytically ! ! A59 A(1,15,16) 133.4854 calculate D2E/DX2 analytically ! ! A60 A(1,15,19) 83.2203 calculate D2E/DX2 analytically ! ! A61 A(2,15,14) 107.3379 calculate D2E/DX2 analytically ! ! A62 A(2,15,16) 101.7466 calculate D2E/DX2 analytically ! ! A63 A(8,15,14) 132.9455 calculate D2E/DX2 analytically ! ! A64 A(8,15,16) 91.7142 calculate D2E/DX2 analytically ! ! A65 A(8,15,19) 79.7283 calculate D2E/DX2 analytically ! ! A66 A(14,15,16) 106.3849 calculate D2E/DX2 analytically ! ! A67 A(14,15,19) 123.14 calculate D2E/DX2 analytically ! ! A68 A(16,15,19) 119.2206 calculate D2E/DX2 analytically ! ! A69 A(9,16,15) 90.3163 calculate D2E/DX2 analytically ! ! A70 A(9,16,17) 89.0786 calculate D2E/DX2 analytically ! ! A71 A(9,16,20) 89.7799 calculate D2E/DX2 analytically ! ! A72 A(15,16,17) 109.4924 calculate D2E/DX2 analytically ! ! A73 A(15,16,20) 134.6604 calculate D2E/DX2 analytically ! ! A74 A(17,16,20) 115.8424 calculate D2E/DX2 analytically ! ! A75 A(13,17,16) 108.2281 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -39.0515 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.6556 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) 91.5097 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 147.8482 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -2.4447 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,19) -81.5906 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0104 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -172.9603 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -46.5538 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 172.9673 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -0.0034 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,14) 126.4031 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,5) 46.5719 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,12) -126.3988 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,14) 0.0077 calculate D2E/DX2 analytically ! ! D16 D(6,1,15,8) -154.2367 calculate D2E/DX2 analytically ! ! D17 D(6,1,15,14) -0.0141 calculate D2E/DX2 analytically ! ! D18 D(6,1,15,16) -112.1084 calculate D2E/DX2 analytically ! ! D19 D(6,1,15,19) 123.5024 calculate D2E/DX2 analytically ! ! D20 D(7,1,15,8) 77.6378 calculate D2E/DX2 analytically ! ! D21 D(7,1,15,14) -128.1397 calculate D2E/DX2 analytically ! ! D22 D(7,1,15,16) 119.766 calculate D2E/DX2 analytically ! ! D23 D(7,1,15,19) -4.6232 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,4) 37.329 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,9) 160.5132 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,23) -83.7336 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -171.3835 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) -48.1993 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,23) 67.554 calculate D2E/DX2 analytically ! ! D30 D(15,2,3,4) -65.3646 calculate D2E/DX2 analytically ! ! D31 D(15,2,3,9) 57.8196 calculate D2E/DX2 analytically ! ! D32 D(15,2,3,23) 173.5728 calculate D2E/DX2 analytically ! ! D33 D(19,2,3,4) -69.985 calculate D2E/DX2 analytically ! ! D34 D(19,2,3,9) 53.1992 calculate D2E/DX2 analytically ! ! D35 D(19,2,3,23) 168.9524 calculate D2E/DX2 analytically ! ! D36 D(3,2,15,14) 61.1257 calculate D2E/DX2 analytically ! ! D37 D(3,2,15,16) -50.3898 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,5) 0.0246 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,10) 123.1132 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,22) -120.2147 calculate D2E/DX2 analytically ! ! D41 D(9,3,4,5) -123.1227 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,10) -0.0341 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,22) 116.638 calculate D2E/DX2 analytically ! ! D44 D(23,3,4,5) 120.2663 calculate D2E/DX2 analytically ! ! D45 D(23,3,4,10) -116.6451 calculate D2E/DX2 analytically ! ! D46 D(23,3,4,22) 0.027 calculate D2E/DX2 analytically ! ! D47 D(2,3,9,16) -41.1073 calculate D2E/DX2 analytically ! ! D48 D(4,3,9,16) 83.9395 calculate D2E/DX2 analytically ! ! D49 D(23,3,9,16) -157.7108 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,6) -37.3645 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,11) 171.3418 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,14) 65.3359 calculate D2E/DX2 analytically ! ! D53 D(3,4,5,18) 69.9583 calculate D2E/DX2 analytically ! ! D54 D(10,4,5,6) -160.5096 calculate D2E/DX2 analytically ! ! D55 D(10,4,5,11) 48.1967 calculate D2E/DX2 analytically ! ! D56 D(10,4,5,14) -57.8092 calculate D2E/DX2 analytically ! ! D57 D(10,4,5,18) -53.1868 calculate D2E/DX2 analytically ! ! D58 D(22,4,5,6) 83.6969 calculate D2E/DX2 analytically ! ! D59 D(22,4,5,11) -67.5968 calculate D2E/DX2 analytically ! ! D60 D(22,4,5,14) -173.6026 calculate D2E/DX2 analytically ! ! D61 D(22,4,5,18) -168.9803 calculate D2E/DX2 analytically ! ! D62 D(3,4,10,13) -83.8853 calculate D2E/DX2 analytically ! ! D63 D(5,4,10,13) 41.126 calculate D2E/DX2 analytically ! ! D64 D(22,4,10,13) 157.7364 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,1) 39.0468 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -147.8398 calculate D2E/DX2 analytically ! ! D67 D(11,5,6,1) -170.6586 calculate D2E/DX2 analytically ! ! D68 D(11,5,6,12) 2.4548 calculate D2E/DX2 analytically ! ! D69 D(18,5,6,1) -91.5255 calculate D2E/DX2 analytically ! ! D70 D(18,5,6,12) 81.588 calculate D2E/DX2 analytically ! ! D71 D(4,5,14,13) 50.3808 calculate D2E/DX2 analytically ! ! D72 D(4,5,14,15) -61.1464 calculate D2E/DX2 analytically ! ! D73 D(1,6,14,11) 154.2249 calculate D2E/DX2 analytically ! ! D74 D(1,6,14,13) 112.079 calculate D2E/DX2 analytically ! ! D75 D(1,6,14,15) -0.0141 calculate D2E/DX2 analytically ! ! D76 D(1,6,14,18) -123.5251 calculate D2E/DX2 analytically ! ! D77 D(12,6,14,11) -77.6424 calculate D2E/DX2 analytically ! ! D78 D(12,6,14,13) -119.7883 calculate D2E/DX2 analytically ! ! D79 D(12,6,14,15) 128.1185 calculate D2E/DX2 analytically ! ! D80 D(12,6,14,18) 4.6076 calculate D2E/DX2 analytically ! ! D81 D(3,9,16,15) 4.3663 calculate D2E/DX2 analytically ! ! D82 D(3,9,16,17) -105.1236 calculate D2E/DX2 analytically ! ! D83 D(3,9,16,20) 139.0263 calculate D2E/DX2 analytically ! ! D84 D(4,10,13,14) -4.4096 calculate D2E/DX2 analytically ! ! D85 D(4,10,13,17) 105.0768 calculate D2E/DX2 analytically ! ! D86 D(4,10,13,21) -139.0668 calculate D2E/DX2 analytically ! ! D87 D(10,13,14,5) -22.238 calculate D2E/DX2 analytically ! ! D88 D(10,13,14,6) -15.0421 calculate D2E/DX2 analytically ! ! D89 D(10,13,14,11) -45.9994 calculate D2E/DX2 analytically ! ! D90 D(10,13,14,15) 90.0044 calculate D2E/DX2 analytically ! ! D91 D(10,13,14,18) -125.1754 calculate D2E/DX2 analytically ! ! D92 D(17,13,14,5) -111.3792 calculate D2E/DX2 analytically ! ! D93 D(17,13,14,6) -104.1833 calculate D2E/DX2 analytically ! ! D94 D(17,13,14,11) -135.1405 calculate D2E/DX2 analytically ! ! D95 D(17,13,14,15) 0.8633 calculate D2E/DX2 analytically ! ! D96 D(17,13,14,18) 145.6834 calculate D2E/DX2 analytically ! ! D97 D(21,13,14,5) 67.7767 calculate D2E/DX2 analytically ! ! D98 D(21,13,14,6) 74.9726 calculate D2E/DX2 analytically ! ! D99 D(21,13,14,11) 44.0153 calculate D2E/DX2 analytically ! ! D100 D(21,13,14,15) -179.9809 calculate D2E/DX2 analytically ! ! D101 D(21,13,14,18) -35.1607 calculate D2E/DX2 analytically ! ! D102 D(10,13,17,16) -91.384 calculate D2E/DX2 analytically ! ! D103 D(14,13,17,16) -1.3995 calculate D2E/DX2 analytically ! ! D104 D(21,13,17,16) 179.2677 calculate D2E/DX2 analytically ! ! D105 D(5,14,15,1) -27.1922 calculate D2E/DX2 analytically ! ! D106 D(5,14,15,2) 0.0162 calculate D2E/DX2 analytically ! ! D107 D(5,14,15,8) -0.1144 calculate D2E/DX2 analytically ! ! D108 D(5,14,15,16) 108.3224 calculate D2E/DX2 analytically ! ! D109 D(5,14,15,19) -108.5805 calculate D2E/DX2 analytically ! ! D110 D(6,14,15,1) 0.0073 calculate D2E/DX2 analytically ! ! D111 D(6,14,15,2) 27.2157 calculate D2E/DX2 analytically ! ! D112 D(6,14,15,8) 27.0851 calculate D2E/DX2 analytically ! ! D113 D(6,14,15,16) 135.5219 calculate D2E/DX2 analytically ! ! D114 D(6,14,15,19) -81.381 calculate D2E/DX2 analytically ! ! D115 D(11,14,15,1) -27.0537 calculate D2E/DX2 analytically ! ! D116 D(11,14,15,2) 0.1547 calculate D2E/DX2 analytically ! ! D117 D(11,14,15,8) 0.024 calculate D2E/DX2 analytically ! ! D118 D(11,14,15,16) 108.4609 calculate D2E/DX2 analytically ! ! D119 D(11,14,15,19) -108.4421 calculate D2E/DX2 analytically ! ! D120 D(13,14,15,1) -135.5272 calculate D2E/DX2 analytically ! ! D121 D(13,14,15,2) -108.3188 calculate D2E/DX2 analytically ! ! D122 D(13,14,15,8) -108.4495 calculate D2E/DX2 analytically ! ! D123 D(13,14,15,16) -0.0126 calculate D2E/DX2 analytically ! ! D124 D(13,14,15,19) 143.0844 calculate D2E/DX2 analytically ! ! D125 D(18,14,15,1) 81.372 calculate D2E/DX2 analytically ! ! D126 D(18,14,15,2) 108.5804 calculate D2E/DX2 analytically ! ! D127 D(18,14,15,8) 108.4498 calculate D2E/DX2 analytically ! ! D128 D(18,14,15,16) -143.1134 calculate D2E/DX2 analytically ! ! D129 D(18,14,15,19) -0.0164 calculate D2E/DX2 analytically ! ! D130 D(1,15,16,9) 15.0732 calculate D2E/DX2 analytically ! ! D131 D(1,15,16,17) 104.2077 calculate D2E/DX2 analytically ! ! D132 D(1,15,16,20) -74.9298 calculate D2E/DX2 analytically ! ! D133 D(2,15,16,9) 22.2586 calculate D2E/DX2 analytically ! ! D134 D(2,15,16,17) 111.3931 calculate D2E/DX2 analytically ! ! D135 D(2,15,16,20) -67.7445 calculate D2E/DX2 analytically ! ! D136 D(8,15,16,9) 46.017 calculate D2E/DX2 analytically ! ! D137 D(8,15,16,17) 135.1515 calculate D2E/DX2 analytically ! ! D138 D(8,15,16,20) -43.986 calculate D2E/DX2 analytically ! ! D139 D(14,15,16,9) -89.9764 calculate D2E/DX2 analytically ! ! D140 D(14,15,16,17) -0.8418 calculate D2E/DX2 analytically ! ! D141 D(14,15,16,20) -179.9794 calculate D2E/DX2 analytically ! ! D142 D(19,15,16,9) 125.2003 calculate D2E/DX2 analytically ! ! D143 D(19,15,16,17) -145.6652 calculate D2E/DX2 analytically ! ! D144 D(19,15,16,20) 35.1972 calculate D2E/DX2 analytically ! ! D145 D(9,16,17,13) 91.4008 calculate D2E/DX2 analytically ! ! D146 D(15,16,17,13) 1.3914 calculate D2E/DX2 analytically ! ! D147 D(20,16,17,13) -179.2902 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 -2.339773 0.685454 -0.664567 2 6 0 -1.342405 1.347087 0.108697 3 6 0 -0.989090 0.761565 1.435339 4 6 0 -0.989326 -0.761616 1.435581 5 6 0 -1.342289 -1.347429 0.108841 6 6 0 -2.339653 -0.686058 -0.664594 7 1 0 -3.001057 1.267010 -1.321821 8 1 0 -1.214897 2.437291 0.010535 9 1 0 0.014942 1.144144 1.765942 10 1 0 0.014736 -1.144272 1.765693 11 1 0 -1.214386 -2.437590 0.010891 12 1 0 -3.000869 -1.267710 -1.321825 13 6 0 1.438581 -1.140791 -0.236271 14 6 0 0.280009 -0.721697 -1.068703 15 6 0 0.279752 0.721309 -1.069014 16 6 0 1.437951 1.141113 -0.236537 17 8 0 2.096890 0.000391 0.261230 18 1 0 0.005950 -1.320157 -1.943180 19 1 0 0.005757 1.319429 -1.943739 20 8 0 1.907323 2.216775 0.101139 21 8 0 1.908694 -2.216190 0.101226 22 1 0 -1.738306 -1.133897 2.188033 23 1 0 -1.737666 1.134326 2.188090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424934 0.000000 3 C 2.497947 1.492530 0.000000 4 C 2.885886 2.516329 1.523181 0.000000 5 C 2.392853 2.694515 2.516386 1.492648 0.000000 6 C 1.371512 2.392940 2.886062 2.497965 1.424903 7 H 1.098857 2.191785 3.450423 3.970599 3.410806 8 H 2.188617 1.102017 2.211134 3.509223 3.788139 9 H 3.415033 2.151752 1.124164 2.179361 3.285725 10 H 3.846787 3.285473 2.179223 1.124073 2.151266 11 H 3.387646 3.788104 3.509188 2.211172 1.102000 12 H 2.164228 3.410873 3.970789 3.450467 2.191814 13 C 4.218361 3.747322 3.508109 2.972137 2.809811 14 C 3.001109 2.880688 3.175044 2.807890 2.100001 15 C 2.650806 2.099999 2.807733 3.175314 2.880631 16 C 3.829103 2.809269 2.971490 3.508280 3.747247 17 O 4.583709 3.696702 3.388390 3.388876 3.696997 18 H 3.340620 3.625252 4.091218 3.566310 2.455460 19 H 2.745854 2.455769 3.566384 4.091545 3.625251 20 O 4.579200 3.364097 3.505272 4.363728 4.823234 21 O 5.201485 4.823551 4.363947 3.506395 3.365069 22 H 3.436440 3.261235 2.172705 1.125054 2.127313 23 H 2.949860 2.127292 1.125145 2.172759 3.261703 6 7 8 9 10 6 C 0.000000 7 H 2.164227 0.000000 8 H 3.387652 2.516962 0.000000 9 H 3.847241 4.318058 2.503236 0.000000 10 H 3.414587 4.943888 4.173748 2.288415 0.000000 11 H 2.188692 4.323468 4.874881 4.173759 2.502547 12 H 1.098853 2.534720 4.323414 4.944336 4.317624 13 C 3.829530 5.165879 4.461449 3.355075 2.456666 14 C 2.650888 3.845051 3.657691 3.403944 2.877975 15 C 3.000920 3.335477 2.518729 2.878522 3.403849 16 C 4.218066 4.571486 2.962891 2.456600 3.355212 17 O 4.583806 5.486295 4.119376 2.811909 2.812299 18 H 2.745673 4.015173 4.407481 4.453139 3.713051 19 H 3.340530 3.070905 2.561015 3.713831 4.453064 20 O 5.200922 5.197986 3.131309 2.739199 4.201102 21 O 4.579982 6.185742 5.605349 4.201121 2.739806 22 H 2.949518 4.435986 4.215310 2.905427 1.803229 23 H 3.437149 3.732726 2.590898 1.802759 2.905398 11 12 13 14 15 11 H 0.000000 12 H 2.517196 0.000000 13 C 2.963277 4.572007 0.000000 14 C 2.518537 3.335620 1.486900 0.000000 15 C 3.657497 3.844812 2.346009 1.443005 0.000000 16 C 4.461303 5.165597 2.281904 2.345930 1.486835 17 O 4.119583 5.486464 1.408252 2.364569 2.364585 18 H 2.560522 3.070797 2.235652 1.094520 2.237569 19 H 4.407325 4.014954 3.319806 2.237654 1.094515 20 O 5.605026 6.185208 3.406877 3.556866 2.500933 21 O 3.132221 5.198894 1.221226 2.500971 3.556938 22 H 2.591149 3.732435 3.996237 3.853548 4.257076 23 H 4.215757 4.436774 4.598068 4.257057 3.853477 16 17 18 19 20 16 C 0.000000 17 O 1.408267 0.000000 18 H 3.319805 3.312899 0.000000 19 H 2.235512 3.312791 2.639586 0.000000 20 O 1.221222 2.230228 4.506034 2.933037 0.000000 21 O 3.406929 2.230303 2.933071 4.505957 4.432965 22 H 4.598131 4.439358 4.488211 5.111956 5.373336 23 H 3.995423 4.438740 5.111955 4.488407 4.337396 21 22 23 21 O 0.000000 22 H 4.338978 0.000000 23 H 5.373723 2.268223 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339773 0.685454 -0.664567 2 6 0 -1.342405 1.347087 0.108697 3 6 0 -0.989090 0.761565 1.435339 4 6 0 -0.989326 -0.761616 1.435581 5 6 0 -1.342289 -1.347429 0.108841 6 6 0 -2.339653 -0.686058 -0.664594 7 1 0 -3.001057 1.267010 -1.321821 8 1 0 -1.214897 2.437291 0.010535 9 1 0 0.014942 1.144144 1.765942 10 1 0 0.014736 -1.144272 1.765693 11 1 0 -1.214386 -2.437590 0.010891 12 1 0 -3.000869 -1.267710 -1.321825 13 6 0 1.438581 -1.140791 -0.236271 14 6 0 0.280009 -0.721697 -1.068703 15 6 0 0.279752 0.721309 -1.069014 16 6 0 1.437951 1.141113 -0.236537 17 8 0 2.096890 0.000391 0.261230 18 1 0 0.005950 -1.320157 -1.943180 19 1 0 0.005757 1.319429 -1.943739 20 8 0 1.907323 2.216775 0.101139 21 8 0 1.908694 -2.216190 0.101226 22 1 0 -1.738306 -1.133897 2.188033 23 1 0 -1.737666 1.134326 2.188090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2290477 0.8706774 0.6680598 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 469.8701796682 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) = -0.543336379484E-01 A.U. after 15 cycles Convg = 0.7832D-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=2.49D-01 Max=4.82D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.63D-02 Max=2.53D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.17D-03 Max=1.01D-01 LinEq1: Iter= 3 NonCon= 72 RMS=2.25D-03 Max=3.45D-02 LinEq1: Iter= 4 NonCon= 72 RMS=4.76D-04 Max=6.35D-03 LinEq1: Iter= 5 NonCon= 72 RMS=7.45D-05 Max=9.74D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.27D-05 Max=1.39D-04 LinEq1: Iter= 7 NonCon= 72 RMS=1.99D-06 Max=2.02D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.73D-07 Max=1.91D-06 LinEq1: Iter= 9 NonCon= 9 RMS=4.68D-08 Max=5.50D-07 LinEq1: Iter= 10 NonCon= 0 RMS=8.54D-09 Max=7.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 101.75 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 -- -1.55118 -1.45598 -1.44140 -1.36512 -1.22261 Alpha occ. eigenvalues -- -1.19332 -1.17521 -0.97107 -0.88589 -0.87602 Alpha occ. eigenvalues -- -0.83140 -0.80284 -0.67656 -0.66302 -0.65347 Alpha occ. eigenvalues -- -0.65214 -0.62954 -0.58831 -0.58315 -0.56639 Alpha occ. eigenvalues -- -0.55449 -0.54360 -0.53853 -0.52698 -0.52639 Alpha occ. eigenvalues -- -0.48220 -0.47234 -0.45414 -0.45336 -0.44627 Alpha occ. eigenvalues -- -0.42936 -0.42302 -0.36723 -0.35102 Alpha virt. eigenvalues -- -0.03340 -0.01624 0.03054 0.05598 0.06484 Alpha virt. eigenvalues -- 0.07000 0.09835 0.11040 0.11503 0.11802 Alpha virt. eigenvalues -- 0.12110 0.12486 0.12847 0.13526 0.14388 Alpha virt. eigenvalues -- 0.14461 0.14832 0.15267 0.15501 0.15559 Alpha virt. eigenvalues -- 0.15860 0.16147 0.17063 0.17888 0.18856 Alpha virt. eigenvalues -- 0.19771 0.22900 0.23282 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150386 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.049970 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.156168 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156083 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.050035 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150405 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.857912 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863619 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890596 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890635 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863624 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857904 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.680552 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.214391 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.214362 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.680565 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264719 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838001 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.837990 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.268279 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.268261 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897752 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897791 Mulliken atomic charges: 1 1 C -0.150386 2 C -0.049970 3 C -0.156168 4 C -0.156083 5 C -0.050035 6 C -0.150405 7 H 0.142088 8 H 0.136381 9 H 0.109404 10 H 0.109365 11 H 0.136376 12 H 0.142096 13 C 0.319448 14 C -0.214391 15 C -0.214362 16 C 0.319435 17 O -0.264719 18 H 0.161999 19 H 0.162010 20 O -0.268279 21 O -0.268261 22 H 0.102248 23 H 0.102209 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008299 2 C 0.086410 3 C 0.055446 4 C 0.055531 5 C 0.086342 6 C -0.008309 13 C 0.319448 14 C -0.052392 15 C -0.052353 16 C 0.319435 17 O -0.264719 20 O -0.268279 21 O -0.268261 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.167316 2 C 0.056391 3 C -0.085280 4 C -0.085128 5 C 0.056355 6 C -0.167370 7 H 0.139146 8 H 0.074541 9 H 0.056829 10 H 0.056748 11 H 0.074533 12 H 0.139160 13 C 1.165415 14 C -0.237632 15 C -0.237557 16 C 1.165232 17 O -0.851470 18 H 0.092070 19 H 0.092081 20 O -0.727115 21 O -0.727211 22 H 0.058799 23 H 0.058778 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.028171 2 C 0.130932 3 C 0.030328 4 C 0.030419 5 C 0.130888 6 C -0.028210 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 1.165415 14 C -0.145562 15 C -0.145476 16 C 1.165232 17 O -0.851470 18 H 0.000000 19 H 0.000000 20 O -0.727115 21 O -0.727211 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= -5.6887 Y= -0.0008 Z= -1.6603 Tot= 5.9261 N-N= 4.698701796682D+02 E-N=-8.420212296288D+02 KE=-4.712070649686D+01 Exact polarizability: 116.643 -0.009 118.889 0.803 0.008 69.716 Approx polarizability: 90.177 -0.011 110.256 0.696 0.006 51.538 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 0.000026059 0.000040868 0.000009010 2 6 0.021880774 -0.008457629 -0.015958399 3 6 -0.000008299 -0.000027786 0.000066164 4 6 0.000013673 0.000046291 -0.000123901 5 6 0.021897445 0.008472796 -0.015893312 6 6 0.000007466 -0.000025254 0.000023748 7 1 -0.000004072 -0.000009838 -0.000000034 8 1 0.000007913 -0.000000543 0.000007351 9 1 -0.000014595 0.000003674 -0.000032365 10 1 0.000006619 -0.000026366 0.000063526 11 1 -0.000007485 -0.000007130 0.000005031 12 1 -0.000000487 0.000007330 -0.000003393 13 6 -0.000019596 -0.000000132 -0.000008527 14 6 -0.021941182 -0.008385842 0.015890392 15 6 -0.021931045 0.008382635 0.015906646 16 6 0.000024203 0.000008314 0.000030168 17 8 0.000027468 -0.000012546 -0.000009009 18 1 0.000024851 -0.000017316 0.000002586 19 1 0.000002402 0.000008807 0.000002869 20 8 0.000006170 0.000023340 -0.000004615 21 8 -0.000006230 0.000003160 0.000003569 22 1 0.000011295 -0.000020744 0.000031612 23 1 -0.000003348 -0.000006089 -0.000009116 ------------------------------------------------------------------- Cartesian Forces: Max 0.021941182 RMS 0.006828538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009482879 RMS 0.001452318 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 --- -0.03340 0.00036 0.00124 0.00211 0.00472 Eigenvalues --- 0.00571 0.00750 0.00827 0.00881 0.00976 Eigenvalues --- 0.00985 0.01203 0.01382 0.01506 0.01662 Eigenvalues --- 0.01680 0.01788 0.01917 0.01939 0.02180 Eigenvalues --- 0.02328 0.02739 0.02877 0.03111 0.03249 Eigenvalues --- 0.03415 0.03743 0.03961 0.04001 0.05220 Eigenvalues --- 0.05415 0.05892 0.05952 0.06397 0.07700 Eigenvalues --- 0.09365 0.10124 0.10483 0.11057 0.15402 Eigenvalues --- 0.23093 0.23879 0.25146 0.25949 0.27243 Eigenvalues --- 0.27522 0.29454 0.29931 0.30095 0.31153 Eigenvalues --- 0.32923 0.33724 0.34297 0.36128 0.36178 Eigenvalues --- 0.37181 0.37254 0.39567 0.43364 0.54055 Eigenvalues --- 0.64541 1.17081 1.17842 Eigenvectors required to have negative eigenvalues: R17 R7 R21 R24 R8 1 0.37544 0.37541 0.21487 0.21482 0.19755 R18 R20 R4 D128 D124 1 0.19753 0.14276 0.14273 -0.12078 0.12075 RFO step: Lambda0=1.035722468D-02 Lambda=-3.28853444D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.868 Iteration 1 RMS(Cart)= 0.02151534 RMS(Int)= 0.00104072 Iteration 2 RMS(Cart)= 0.00073044 RMS(Int)= 0.00064620 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00064620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69274 0.00140 0.00000 -0.04123 -0.04092 2.65181 R2 2.59178 -0.00106 0.00000 0.02875 0.02951 2.62129 R3 2.07654 0.00000 0.00000 0.00122 0.00122 2.07776 R4 5.00930 -0.00516 0.00000 -0.01900 -0.01849 4.99081 R5 2.82047 0.00069 0.00000 -0.00552 -0.00574 2.81473 R6 2.08251 0.00184 0.00000 0.00079 0.00110 2.08361 R7 3.96842 -0.00948 0.00000 0.10822 0.10768 4.07610 R8 4.64073 -0.00561 0.00000 -0.02212 -0.02267 4.61806 R9 2.87840 -0.00063 0.00000 -0.00203 -0.00199 2.87640 R10 2.12436 -0.00111 0.00000 -0.00068 -0.00060 2.12376 R11 2.12622 -0.00001 0.00000 0.00199 0.00199 2.12821 R12 2.82070 0.00066 0.00000 -0.00572 -0.00594 2.81475 R13 2.12419 -0.00107 0.00000 -0.00053 -0.00046 2.12373 R14 2.12604 0.00002 0.00000 0.00213 0.00213 2.12817 R15 2.69268 0.00142 0.00000 -0.04119 -0.04087 2.65180 R16 2.08248 0.00184 0.00000 0.00080 0.00112 2.08359 R17 3.96843 -0.00948 0.00000 0.10833 0.10779 4.07622 R18 4.64015 -0.00560 0.00000 -0.02182 -0.02236 4.61778 R19 2.07653 0.00000 0.00000 0.00122 0.00122 2.07775 R20 5.00945 -0.00516 0.00000 -0.01894 -0.01843 4.99102 R21 4.75971 -0.00478 0.00000 0.06068 0.06004 4.81975 R22 4.64230 -0.00298 0.00000 -0.06114 -0.06054 4.58176 R23 4.64243 -0.00298 0.00000 -0.06100 -0.06040 4.58203 R24 4.75935 -0.00477 0.00000 0.06096 0.06032 4.81966 R25 2.80983 0.00033 0.00000 -0.00105 -0.00081 2.80902 R26 2.66121 0.00006 0.00000 0.00258 0.00219 2.66340 R27 2.30778 0.00000 0.00000 -0.00046 -0.00046 2.30732 R28 2.72688 0.00159 0.00000 -0.04476 -0.04507 2.68181 R29 2.06834 0.00253 0.00000 -0.00313 -0.00253 2.06582 R30 2.80971 0.00037 0.00000 -0.00094 -0.00070 2.80901 R31 2.06833 0.00254 0.00000 -0.00312 -0.00251 2.06582 R32 2.66124 0.00006 0.00000 0.00255 0.00216 2.66340 R33 2.30778 0.00002 0.00000 -0.00046 -0.00046 2.30732 A1 2.05361 -0.00052 0.00000 0.00662 0.00613 2.05974 A2 2.09447 0.00074 0.00000 0.00923 0.01123 2.10570 A3 2.12855 -0.00029 0.00000 -0.01957 -0.02159 2.10695 A4 1.58423 0.00028 0.00000 -0.00725 -0.00738 1.57685 A5 2.09010 0.00092 0.00000 -0.05164 -0.05289 2.03721 A6 2.05543 -0.00019 0.00000 0.02930 0.02784 2.08327 A7 2.08518 -0.00071 0.00000 0.01481 0.01373 2.09891 A8 1.49621 0.00044 0.00000 -0.03785 -0.03715 1.45906 A9 2.02626 -0.00064 0.00000 -0.00126 -0.00276 2.02350 A10 1.77085 0.00053 0.00000 -0.02243 -0.02192 1.74893 A11 2.22496 0.00166 0.00000 -0.01893 -0.01935 2.20561 A12 1.44363 0.00070 0.00000 -0.02316 -0.02244 1.42119 A13 1.97404 -0.00040 0.00000 0.00551 0.00521 1.97925 A14 1.91699 0.00061 0.00000 0.00660 0.00648 1.92347 A15 1.88305 -0.00001 0.00000 -0.00802 -0.00784 1.87521 A16 1.91815 0.00027 0.00000 0.00277 0.00282 1.92097 A17 1.90826 0.00013 0.00000 -0.00283 -0.00285 1.90540 A18 1.85951 -0.00062 0.00000 -0.00493 -0.00478 1.85473 A19 1.97399 -0.00040 0.00000 0.00554 0.00523 1.97922 A20 1.91806 0.00027 0.00000 0.00285 0.00289 1.92095 A21 1.90828 0.00013 0.00000 -0.00285 -0.00286 1.90541 A22 1.91628 0.00063 0.00000 0.00715 0.00703 1.92331 A23 1.88303 -0.00001 0.00000 -0.00799 -0.00781 1.87522 A24 1.86042 -0.00064 0.00000 -0.00564 -0.00548 1.85494 A25 2.05536 -0.00019 0.00000 0.02937 0.02790 2.08325 A26 2.02618 -0.00064 0.00000 -0.00118 -0.00268 2.02351 A27 1.77092 0.00053 0.00000 -0.02251 -0.02200 1.74892 A28 2.22511 0.00166 0.00000 -0.01908 -0.01950 2.20560 A29 2.08536 -0.00072 0.00000 0.01467 0.01358 2.09895 A30 1.49629 0.00043 0.00000 -0.03779 -0.03709 1.45920 A31 1.44343 0.00070 0.00000 -0.02314 -0.02244 1.42099 A32 2.05353 -0.00051 0.00000 0.00668 0.00619 2.05972 A33 2.12855 -0.00030 0.00000 -0.01957 -0.02160 2.10695 A34 1.58433 0.00028 0.00000 -0.00732 -0.00746 1.57687 A35 2.09457 0.00074 0.00000 0.00916 0.01116 2.10573 A36 2.09019 0.00092 0.00000 -0.05169 -0.05294 2.03725 A37 1.85169 -0.00158 0.00000 0.00837 0.00814 1.85983 A38 1.85241 -0.00161 0.00000 0.00777 0.00754 1.85995 A39 1.57581 -0.00005 0.00000 0.03118 0.03125 1.60706 A40 1.55499 -0.00025 0.00000 -0.01224 -0.01207 1.54292 A41 1.56745 0.00038 0.00000 -0.01524 -0.01544 1.55201 A42 1.91093 0.00022 0.00000 -0.00578 -0.00547 1.90546 A43 2.35022 -0.00020 0.00000 0.00329 0.00314 2.35336 A44 2.02195 -0.00002 0.00000 0.00257 0.00239 2.02434 A45 1.77627 0.00041 0.00000 -0.03201 -0.03195 1.74432 A46 1.87334 0.00025 0.00000 0.00033 0.00017 1.87351 A47 0.87297 0.00139 0.00000 -0.00743 -0.00773 0.86524 A48 2.33015 0.00132 0.00000 -0.03578 -0.03631 2.29384 A49 1.55721 -0.00028 0.00000 0.00730 0.00744 1.56464 A50 1.45222 0.00046 0.00000 -0.05535 -0.05441 1.39781 A51 1.60112 0.00011 0.00000 -0.02995 -0.03013 1.57099 A52 2.32032 0.00103 0.00000 -0.00397 -0.00408 2.31625 A53 1.39122 0.00029 0.00000 -0.05987 -0.05887 1.33235 A54 1.85680 -0.00028 0.00000 0.00798 0.00780 1.86460 A55 2.08091 -0.00044 0.00000 0.02020 0.01615 2.09707 A56 2.14905 -0.00032 0.00000 0.03742 0.03604 2.18509 A57 0.87292 0.00139 0.00000 -0.00737 -0.00767 0.86525 A58 1.55741 -0.00028 0.00000 0.00728 0.00741 1.56482 A59 2.32976 0.00132 0.00000 -0.03557 -0.03611 2.29365 A60 1.45247 0.00046 0.00000 -0.05556 -0.05461 1.39786 A61 1.87340 0.00024 0.00000 0.00032 0.00016 1.87356 A62 1.77581 0.00042 0.00000 -0.03181 -0.03175 1.74407 A63 2.32034 0.00103 0.00000 -0.00394 -0.00405 2.31629 A64 1.60071 0.00011 0.00000 -0.02986 -0.03004 1.57067 A65 1.39152 0.00029 0.00000 -0.05990 -0.05890 1.33262 A66 1.85677 -0.00028 0.00000 0.00801 0.00784 1.86461 A67 2.14920 -0.00033 0.00000 0.03728 0.03590 2.18510 A68 2.08079 -0.00043 0.00000 0.02028 0.01624 2.09703 A69 1.57632 -0.00007 0.00000 0.03085 0.03091 1.60723 A70 1.55471 -0.00025 0.00000 -0.01228 -0.01212 1.54260 A71 1.56695 0.00040 0.00000 -0.01478 -0.01497 1.55198 A72 1.91100 0.00020 0.00000 -0.00585 -0.00553 1.90547 A73 2.35027 -0.00020 0.00000 0.00325 0.00310 2.35337 A74 2.02183 0.00000 0.00000 0.00268 0.00250 2.02433 A75 1.88894 0.00012 0.00000 -0.00409 -0.00442 1.88452 D1 -0.68158 -0.00179 0.00000 0.06362 0.06440 -0.61718 D2 2.97850 0.00158 0.00000 -0.02427 -0.02478 2.95373 D3 1.59715 0.00037 0.00000 0.02773 0.02723 1.62437 D4 2.58044 -0.00115 0.00000 0.09902 0.10021 2.68065 D5 -0.04267 0.00222 0.00000 0.01113 0.01104 -0.03163 D6 -1.42402 0.00102 0.00000 0.06312 0.06304 -1.36098 D7 0.00018 0.00000 0.00000 -0.00011 -0.00011 0.00007 D8 -3.01873 0.00059 0.00000 0.03406 0.03351 -2.98522 D9 -0.81252 0.00184 0.00000 -0.04675 -0.04714 -0.85966 D10 3.01885 -0.00058 0.00000 -0.03408 -0.03353 2.98531 D11 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D12 2.20615 0.00125 0.00000 -0.08072 -0.08057 2.12558 D13 0.81283 -0.00184 0.00000 0.04659 0.04698 0.85981 D14 -2.20608 -0.00125 0.00000 0.08075 0.08060 -2.12548 D15 0.00013 0.00000 0.00000 -0.00005 -0.00005 0.00008 D16 -2.69194 -0.00034 0.00000 0.00996 0.00993 -2.68201 D17 -0.00025 0.00000 0.00000 0.00010 0.00010 -0.00015 D18 -1.95666 0.00019 0.00000 -0.00556 -0.00507 -1.96173 D19 2.15552 -0.00033 0.00000 0.04197 0.04144 2.19697 D20 1.35503 -0.00061 0.00000 0.06367 0.06276 1.41780 D21 -2.23646 -0.00027 0.00000 0.05381 0.05293 -2.18353 D22 2.09031 -0.00008 0.00000 0.04815 0.04776 2.13807 D23 -0.08069 -0.00060 0.00000 0.09568 0.09428 0.01359 D24 0.65151 0.00177 0.00000 -0.06050 -0.06121 0.59030 D25 2.80148 0.00229 0.00000 -0.04806 -0.04887 2.75262 D26 -1.46143 0.00187 0.00000 -0.05487 -0.05548 -1.51691 D27 -2.99121 -0.00152 0.00000 0.02881 0.02861 -2.96260 D28 -0.84124 -0.00100 0.00000 0.04124 0.04095 -0.80028 D29 1.17904 -0.00141 0.00000 0.03443 0.03434 1.21338 D30 -1.14083 0.00042 0.00000 -0.00980 -0.00981 -1.15064 D31 1.00914 0.00094 0.00000 0.00263 0.00254 1.01168 D32 3.02942 0.00052 0.00000 -0.00418 -0.00408 3.02534 D33 -1.22147 -0.00001 0.00000 -0.01757 -0.01736 -1.23883 D34 0.92850 0.00051 0.00000 -0.00513 -0.00501 0.92349 D35 2.94878 0.00010 0.00000 -0.01194 -0.01163 2.93715 D36 1.06684 0.00010 0.00000 0.00420 0.00424 1.07108 D37 -0.87947 0.00015 0.00000 0.00853 0.00860 -0.87087 D38 0.00043 -0.00001 0.00000 -0.00025 -0.00025 0.00018 D39 2.14873 0.00072 0.00000 0.01509 0.01488 2.16361 D40 -2.09814 0.00018 0.00000 0.00825 0.00825 -2.08990 D41 -2.14890 -0.00071 0.00000 -0.01481 -0.01460 -2.16350 D42 -0.00059 0.00002 0.00000 0.00053 0.00053 -0.00007 D43 2.03572 -0.00053 0.00000 -0.00631 -0.00610 2.02961 D44 2.09904 -0.00020 0.00000 -0.00880 -0.00879 2.09025 D45 -2.03584 0.00053 0.00000 0.00654 0.00634 -2.02950 D46 0.00047 -0.00001 0.00000 -0.00029 -0.00029 0.00018 D47 -0.71746 0.00051 0.00000 -0.01918 -0.01903 -0.73649 D48 1.46502 0.00060 0.00000 -0.00567 -0.00582 1.45920 D49 -2.75257 0.00055 0.00000 -0.01038 -0.01045 -2.76302 D50 -0.65213 -0.00176 0.00000 0.06086 0.06157 -0.59056 D51 2.99048 0.00153 0.00000 -0.02841 -0.02821 2.96227 D52 1.14033 -0.00041 0.00000 0.01010 0.01010 1.15043 D53 1.22100 0.00002 0.00000 0.01797 0.01776 1.23876 D54 -2.80142 -0.00229 0.00000 0.04792 0.04872 -2.75271 D55 0.84119 0.00100 0.00000 -0.04135 -0.04107 0.80012 D56 -1.00896 -0.00095 0.00000 -0.00284 -0.00275 -1.01171 D57 -0.92828 -0.00052 0.00000 0.00503 0.00490 -0.92339 D58 1.46079 -0.00186 0.00000 0.05525 0.05586 1.51665 D59 -1.17979 0.00143 0.00000 -0.03402 -0.03392 -1.21371 D60 -3.02994 -0.00051 0.00000 0.00449 0.00439 -3.02554 D61 -2.94926 -0.00008 0.00000 0.01236 0.01204 -2.93722 D62 -1.46408 -0.00062 0.00000 0.00523 0.00539 -1.45869 D63 0.71778 -0.00051 0.00000 0.01920 0.01905 0.73684 D64 2.75302 -0.00054 0.00000 0.01033 0.01039 2.76341 D65 0.68150 0.00180 0.00000 -0.06355 -0.06433 0.61717 D66 -2.58029 0.00115 0.00000 -0.09912 -0.10032 -2.68061 D67 -2.97856 -0.00157 0.00000 0.02439 0.02489 -2.95367 D68 0.04284 -0.00222 0.00000 -0.01119 -0.01111 0.03174 D69 -1.59742 -0.00037 0.00000 -0.02754 -0.02705 -1.62447 D70 1.42398 -0.00102 0.00000 -0.06312 -0.06304 1.36094 D71 0.87931 -0.00016 0.00000 -0.00864 -0.00871 0.87060 D72 -1.06721 -0.00011 0.00000 -0.00418 -0.00422 -1.07142 D73 2.69173 0.00035 0.00000 -0.00978 -0.00975 2.68199 D74 1.95615 -0.00019 0.00000 0.00566 0.00517 1.96132 D75 -0.00025 0.00000 0.00000 0.00010 0.00010 -0.00015 D76 -2.15592 0.00033 0.00000 -0.04192 -0.04139 -2.19731 D77 -1.35512 0.00061 0.00000 -0.06359 -0.06268 -1.41780 D78 -2.09070 0.00008 0.00000 -0.04815 -0.04776 -2.13846 D79 2.23609 0.00027 0.00000 -0.05372 -0.05284 2.18325 D80 0.08042 0.00060 0.00000 -0.09573 -0.09433 -0.01391 D81 0.07621 0.00037 0.00000 -0.00369 -0.00351 0.07269 D82 -1.83475 0.00016 0.00000 0.00262 0.00270 -1.83205 D83 2.42647 0.00017 0.00000 -0.00050 -0.00054 2.42593 D84 -0.07696 -0.00036 0.00000 0.00388 0.00370 -0.07326 D85 1.83394 -0.00014 0.00000 -0.00237 -0.00244 1.83150 D86 -2.42717 -0.00017 0.00000 0.00064 0.00069 -2.42649 D87 -0.38813 -0.00038 0.00000 0.00182 0.00194 -0.38619 D88 -0.26253 -0.00007 0.00000 -0.00728 -0.00686 -0.26939 D89 -0.80284 -0.00113 0.00000 0.00724 0.00715 -0.79569 D90 1.57087 -0.00004 0.00000 -0.00797 -0.00807 1.56280 D91 -2.18472 -0.00156 0.00000 0.09442 0.09479 -2.08993 D92 -1.94393 -0.00010 0.00000 0.00376 0.00386 -1.94007 D93 -1.81834 0.00022 0.00000 -0.00533 -0.00493 -1.82327 D94 -2.35865 -0.00084 0.00000 0.00918 0.00907 -2.34958 D95 0.01507 0.00025 0.00000 -0.00602 -0.00615 0.00892 D96 2.54266 -0.00127 0.00000 0.09636 0.09671 2.63937 D97 1.18293 0.00011 0.00000 0.01121 0.01125 1.19418 D98 1.30852 0.00042 0.00000 0.00212 0.00246 1.31098 D99 0.76821 -0.00064 0.00000 0.01663 0.01646 0.78468 D100 -3.14126 0.00045 0.00000 0.00143 0.00124 -3.14002 D101 -0.61367 -0.00107 0.00000 0.10381 0.10411 -0.50956 D102 -1.59495 -0.00026 0.00000 -0.01903 -0.01902 -1.61397 D103 -0.02443 -0.00041 0.00000 0.00981 0.00996 -0.01446 D104 3.12881 -0.00056 0.00000 0.00389 0.00411 3.13292 D105 -0.47459 -0.00078 0.00000 0.00085 0.00136 -0.47323 D106 0.00028 -0.00001 0.00000 -0.00007 -0.00007 0.00021 D107 -0.00200 -0.00006 0.00000 0.00626 0.00644 0.00444 D108 1.89058 0.00045 0.00000 -0.03235 -0.03243 1.85816 D109 -1.89509 -0.00119 0.00000 0.06687 0.06754 -1.82755 D110 0.00013 0.00000 0.00000 -0.00005 -0.00005 0.00008 D111 0.47500 0.00078 0.00000 -0.00098 -0.00148 0.47352 D112 0.47272 0.00072 0.00000 0.00535 0.00503 0.47775 D113 2.36530 0.00123 0.00000 -0.03325 -0.03384 2.33147 D114 -1.42037 -0.00040 0.00000 0.06597 0.06613 -1.35424 D115 -0.47218 -0.00072 0.00000 -0.00543 -0.00511 -0.47728 D116 0.00270 0.00006 0.00000 -0.00636 -0.00654 -0.00384 D117 0.00042 0.00000 0.00000 -0.00003 -0.00003 0.00039 D118 1.89300 0.00051 0.00000 -0.03863 -0.03889 1.85411 D119 -1.89267 -0.00112 0.00000 0.06059 0.06107 -1.83160 D120 -2.36540 -0.00123 0.00000 0.03337 0.03396 -2.33144 D121 -1.89052 -0.00045 0.00000 0.03244 0.03252 -1.85800 D122 -1.89280 -0.00051 0.00000 0.03877 0.03904 -1.85376 D123 -0.00022 0.00000 0.00000 0.00017 0.00017 -0.00005 D124 2.49729 -0.00163 0.00000 0.09938 0.10014 2.59743 D125 1.42021 0.00041 0.00000 -0.06583 -0.06600 1.35421 D126 1.89509 0.00118 0.00000 -0.06676 -0.06743 1.82765 D127 1.89281 0.00113 0.00000 -0.06043 -0.06092 1.83188 D128 -2.49780 0.00164 0.00000 -0.09903 -0.09979 -2.59759 D129 -0.00029 0.00001 0.00000 0.00018 0.00018 -0.00011 D130 0.26308 0.00008 0.00000 0.00727 0.00684 0.26992 D131 1.81877 -0.00022 0.00000 0.00515 0.00475 1.82352 D132 -1.30777 -0.00042 0.00000 -0.00246 -0.00280 -1.31057 D133 0.38849 0.00039 0.00000 -0.00185 -0.00197 0.38652 D134 1.94418 0.00009 0.00000 -0.00396 -0.00406 1.94012 D135 -1.18236 -0.00011 0.00000 -0.01157 -0.01161 -1.19397 D136 0.80315 0.00113 0.00000 -0.00727 -0.00718 0.79597 D137 2.35884 0.00084 0.00000 -0.00938 -0.00927 2.34957 D138 -0.76770 0.00064 0.00000 -0.01699 -0.01682 -0.78452 D139 -1.57038 0.00005 0.00000 0.00785 0.00795 -1.56243 D140 -0.01469 -0.00025 0.00000 0.00573 0.00586 -0.00883 D141 -3.14123 -0.00045 0.00000 -0.00188 -0.00169 3.14026 D142 2.18516 0.00156 0.00000 -0.09444 -0.09481 2.09034 D143 -2.54234 0.00127 0.00000 -0.09655 -0.09691 -2.63924 D144 0.61431 0.00107 0.00000 -0.10416 -0.10446 0.50985 D145 1.59524 0.00024 0.00000 0.01878 0.01876 1.61400 D146 0.02428 0.00041 0.00000 -0.00969 -0.00985 0.01443 D147 -3.12920 0.00057 0.00000 -0.00366 -0.00388 -3.13308 Item Value Threshold Converged? Maximum Force 0.009483 0.000450 NO RMS Force 0.001452 0.000300 NO Maximum Displacement 0.111424 0.001800 NO RMS Displacement 0.021428 0.001200 NO Predicted change in Energy= 4.150605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320575 0.693300 -0.665702 2 6 0 -1.370651 1.352497 0.129471 3 6 0 -0.977140 0.760994 1.438613 4 6 0 -0.977201 -0.761134 1.438761 5 6 0 -1.370534 -1.352826 0.129637 6 6 0 -2.320487 -0.693828 -0.665654 7 1 0 -2.942094 1.254903 -1.377896 8 1 0 -1.217404 2.439462 0.025809 9 1 0 0.031102 1.146532 1.751403 10 1 0 0.031026 -1.146664 1.751555 11 1 0 -1.217062 -2.439760 0.026065 12 1 0 -2.941922 -1.255552 -1.377824 13 6 0 1.420705 -1.139859 -0.235389 14 6 0 0.285714 -0.709717 -1.093509 15 6 0 0.285478 0.709435 -1.093749 16 6 0 1.420275 1.140252 -0.235724 17 8 0 2.074308 0.000395 0.273593 18 1 0 -0.045024 -1.340006 -1.923207 19 1 0 -0.045381 1.339336 -1.923696 20 8 0 1.878075 2.218408 0.108938 21 8 0 1.879009 -2.217747 0.109445 22 1 0 -1.709782 -1.130875 2.210059 23 1 0 -1.709568 1.130940 2.209984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403280 0.000000 3 C 2.497507 1.489490 0.000000 4 C 2.889429 2.517237 1.522128 0.000000 5 C 2.392023 2.705323 2.517223 1.489502 0.000000 6 C 1.387128 2.392041 2.889469 2.497502 1.403274 7 H 1.099502 2.179705 3.469541 3.982307 3.397456 8 H 2.178131 1.102598 2.207033 3.506843 3.796798 9 H 3.402675 2.153601 1.123845 2.180277 3.292643 10 H 3.841695 3.292668 2.180250 1.123830 2.153483 11 H 3.392985 3.796775 3.506805 2.207041 1.102591 12 H 2.165922 3.397463 3.982354 3.469544 2.179716 13 C 4.188414 3.759871 3.487863 2.948926 2.823050 14 C 2.990688 2.914096 3.188955 2.830192 2.157042 15 C 2.641022 2.156979 2.830145 3.189129 2.914099 16 C 3.791912 2.822708 2.948701 3.488131 3.759992 17 O 4.547239 3.703605 3.353672 3.353990 3.703898 18 H 3.300573 3.635979 4.072453 3.536506 2.443626 19 H 2.678884 2.443770 3.536634 4.072639 3.635924 20 O 4.533727 3.362208 3.470496 4.335747 4.827794 21 O 5.168321 4.827767 4.335570 3.470841 3.362740 22 H 3.459867 3.257453 2.170498 1.126181 2.119553 23 H 2.972276 2.119549 1.126199 2.170505 3.257588 6 7 8 9 10 6 C 0.000000 7 H 2.165926 0.000000 8 H 3.392996 2.519549 0.000000 9 H 3.841753 4.317887 2.491607 0.000000 10 H 3.402584 4.939679 4.170980 2.293197 0.000000 11 H 2.178141 4.312467 4.879221 4.170875 2.491412 12 H 1.099500 2.510455 4.312456 4.939731 4.317788 13 C 3.792175 5.106292 4.454142 3.332556 2.424706 14 C 2.641136 3.789374 3.664637 3.406466 2.889667 15 C 2.990564 3.285650 2.550501 2.889750 3.406700 16 C 4.188316 4.510872 2.951897 2.424565 3.333058 17 O 4.547346 5.428213 4.104364 2.769882 2.770399 18 H 2.678940 3.927331 4.411067 4.437502 3.680630 19 H 3.300385 2.948894 2.526754 3.680948 4.437737 20 O 5.168079 5.135469 3.104474 2.694053 4.175343 21 O 4.534189 6.124909 5.593242 4.174825 2.694212 22 H 2.972154 4.481512 4.214343 2.903037 1.800247 23 H 3.460101 3.795704 2.593275 1.800130 2.902983 11 12 13 14 15 11 H 0.000000 12 H 2.519602 0.000000 13 C 2.952273 4.511215 0.000000 14 C 2.550456 3.285788 1.486471 0.000000 15 C 3.664566 3.789193 2.333541 1.419153 0.000000 16 C 4.454275 5.106176 2.280111 2.333540 1.486463 17 O 4.104722 5.428365 1.409411 2.360571 2.360567 18 H 2.526419 2.948999 2.244359 1.093183 2.235495 19 H 4.410893 3.927006 3.338592 2.235499 1.093186 20 O 5.593324 6.124641 3.406715 3.543362 2.501963 21 O 3.105140 5.136064 1.220981 2.501967 3.543361 22 H 2.593411 3.795605 3.972436 3.882388 4.275857 23 H 4.214495 4.481787 4.575477 4.275773 3.882336 16 17 18 19 20 16 C 0.000000 17 O 1.409410 0.000000 18 H 3.338619 3.333792 0.000000 19 H 2.244333 3.333755 2.679342 0.000000 20 O 1.220981 2.232756 4.526614 2.933266 0.000000 21 O 3.406719 2.232765 2.933258 4.526563 4.436155 22 H 4.575711 4.398750 4.460834 5.095106 5.339019 23 H 3.972089 4.398347 5.095051 4.460971 4.297460 21 22 23 21 O 0.000000 22 H 4.298056 0.000000 23 H 5.338900 2.261816 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314909 0.693641 -0.662566 2 6 0 -1.363173 1.352626 0.130612 3 6 0 -0.966873 0.760912 1.438818 4 6 0 -0.967113 -0.761216 1.438776 5 6 0 -1.363374 -1.352697 0.130439 6 6 0 -2.314985 -0.693488 -0.662693 7 1 0 -2.937916 1.255405 -1.373331 8 1 0 -1.210024 2.439585 0.026752 9 1 0 0.042095 1.146293 1.749453 10 1 0 0.041750 -1.146904 1.749317 11 1 0 -1.210257 -2.439636 0.026396 12 1 0 -2.938040 -1.255050 -1.373574 13 6 0 1.427086 -1.140013 -0.240656 14 6 0 0.290274 -0.709630 -1.096241 15 6 0 0.290205 0.709523 -1.096303 16 6 0 1.426923 1.140098 -0.240705 17 8 0 2.081933 0.000101 0.267040 18 1 0 -0.042350 -1.339775 -1.925293 19 1 0 -0.042392 1.339567 -1.925447 20 8 0 1.885602 2.218158 0.103092 21 8 0 1.886014 -2.217997 0.103041 22 1 0 -1.698051 -1.130967 2.211625 23 1 0 -1.697571 1.130848 2.211833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216780 0.8793742 0.6746428 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4438414652 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) = -0.505122617458E-01 A.U. after 14 cycles Convg = 0.9568D-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=2.61D-01 Max=4.98D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.05D-02 Max=3.45D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.72D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.01D-03 Max=5.12D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.02D-04 Max=5.98D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.34D-05 Max=1.09D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.56D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.15D-06 Max=2.17D-05 LinEq1: Iter= 8 NonCon= 57 RMS=2.96D-07 Max=2.11D-06 LinEq1: Iter= 9 NonCon= 9 RMS=5.01D-08 Max=5.90D-07 LinEq1: Iter= 10 NonCon= 0 RMS=9.26D-09 Max=8.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 102.55 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 0.000790888 0.003353519 0.000949060 2 6 0.005169456 -0.001915403 -0.005786649 3 6 -0.000379197 -0.000035562 0.000397995 4 6 -0.000368684 0.000043646 0.000359508 5 6 0.005170726 0.001915788 -0.005781360 6 6 0.000789902 -0.003351208 0.000953370 7 1 0.000209043 0.000269017 0.000087426 8 1 -0.000167314 -0.000301386 0.000006495 9 1 0.000187837 -0.000006138 -0.000055906 10 1 0.000190215 0.000002388 -0.000035796 11 1 -0.000172269 0.000297350 0.000007547 12 1 0.000209872 -0.000270257 0.000087137 13 6 0.000455648 -0.000525394 0.000753473 14 6 -0.005954762 -0.001120783 0.003510937 15 6 -0.005947077 0.001124771 0.003510656 16 6 0.000461770 0.000525370 0.000762936 17 8 0.000028633 -0.000002093 0.000039894 18 1 -0.000360448 0.000010105 0.000416783 19 1 -0.000367482 -0.000011286 0.000420306 20 8 0.000022405 -0.000181679 -0.000263537 21 8 0.000017642 0.000185087 -0.000258783 22 1 0.000008918 0.000018176 -0.000036780 23 1 0.000004275 -0.000024030 -0.000044716 ------------------------------------------------------------------- Cartesian Forces: Max 0.005954762 RMS 0.001923632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002409963 RMS 0.000428327 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 --- -0.04023 0.00065 0.00217 0.00394 0.00477 Eigenvalues --- 0.00600 0.00803 0.00835 0.00859 0.00918 Eigenvalues --- 0.00982 0.01213 0.01319 0.01423 0.01610 Eigenvalues --- 0.01640 0.01692 0.01925 0.01926 0.02091 Eigenvalues --- 0.02338 0.02694 0.02884 0.03126 0.03238 Eigenvalues --- 0.03387 0.03619 0.03965 0.04042 0.05260 Eigenvalues --- 0.05485 0.05900 0.05949 0.06357 0.07851 Eigenvalues --- 0.09347 0.10118 0.10647 0.11208 0.15688 Eigenvalues --- 0.23596 0.24469 0.25294 0.26338 0.27508 Eigenvalues --- 0.27719 0.29829 0.30037 0.30550 0.31450 Eigenvalues --- 0.33450 0.33907 0.34235 0.35882 0.36217 Eigenvalues --- 0.36768 0.37010 0.42212 0.44683 0.53020 Eigenvalues --- 0.64455 1.17019 1.17792 Eigenvectors required to have negative eigenvalues: R7 R17 R21 R24 R8 1 0.37108 0.37106 0.21678 0.21674 0.18682 R18 R20 R4 D128 D124 1 0.18680 0.13666 0.13665 -0.12246 0.12244 RFO step: Lambda0=5.836999527D-04 Lambda=-4.04677153D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00747569 RMS(Int)= 0.00012927 Iteration 2 RMS(Cart)= 0.00008797 RMS(Int)= 0.00007400 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65181 -0.00093 0.00000 -0.01674 -0.01670 2.63512 R2 2.62129 0.00241 0.00000 0.01748 0.01756 2.63886 R3 2.07776 -0.00004 0.00000 -0.00001 -0.00001 2.07775 R4 4.99081 -0.00173 0.00000 -0.01243 -0.01240 4.97841 R5 2.81473 0.00055 0.00000 0.00048 0.00046 2.81519 R6 2.08361 0.00012 0.00000 -0.00065 -0.00061 2.08300 R7 4.07610 -0.00230 0.00000 0.02402 0.02399 4.10009 R8 4.61806 -0.00171 0.00000 -0.03601 -0.03610 4.58196 R9 2.87640 0.00012 0.00000 -0.00010 -0.00011 2.87630 R10 2.12376 -0.00007 0.00000 0.00030 0.00031 2.12407 R11 2.12821 -0.00004 0.00000 -0.00004 -0.00004 2.12816 R12 2.81475 0.00054 0.00000 0.00046 0.00044 2.81519 R13 2.12373 -0.00006 0.00000 0.00033 0.00033 2.12407 R14 2.12817 -0.00004 0.00000 -0.00001 -0.00001 2.12816 R15 2.65180 -0.00093 0.00000 -0.01673 -0.01669 2.63512 R16 2.08359 0.00012 0.00000 -0.00063 -0.00060 2.08300 R17 4.07622 -0.00230 0.00000 0.02391 0.02387 4.10009 R18 4.61778 -0.00170 0.00000 -0.03582 -0.03590 4.58188 R19 2.07775 -0.00004 0.00000 -0.00001 -0.00001 2.07775 R20 4.99102 -0.00173 0.00000 -0.01259 -0.01256 4.97847 R21 4.81975 -0.00117 0.00000 0.01660 0.01655 4.83630 R22 4.58176 -0.00079 0.00000 -0.01564 -0.01559 4.56618 R23 4.58203 -0.00079 0.00000 -0.01585 -0.01580 4.56623 R24 4.81966 -0.00117 0.00000 0.01668 0.01663 4.83629 R25 2.80902 0.00078 0.00000 0.00305 0.00307 2.81209 R26 2.66340 -0.00005 0.00000 0.00046 0.00042 2.66382 R27 2.30732 -0.00023 0.00000 -0.00081 -0.00081 2.30651 R28 2.68181 0.00035 0.00000 -0.01693 -0.01697 2.66484 R29 2.06582 0.00057 0.00000 -0.00125 -0.00114 2.06468 R30 2.80901 0.00079 0.00000 0.00306 0.00308 2.81209 R31 2.06582 0.00057 0.00000 -0.00125 -0.00115 2.06468 R32 2.66340 -0.00005 0.00000 0.00046 0.00042 2.66382 R33 2.30732 -0.00023 0.00000 -0.00081 -0.00081 2.30651 A1 2.05974 -0.00023 0.00000 0.00175 0.00171 2.06145 A2 2.10570 0.00005 0.00000 0.00195 0.00210 2.10779 A3 2.10695 0.00015 0.00000 -0.00541 -0.00558 2.10137 A4 1.57685 -0.00020 0.00000 -0.00343 -0.00345 1.57340 A5 2.03721 0.00022 0.00000 -0.01632 -0.01645 2.02076 A6 2.08327 -0.00009 0.00000 0.00588 0.00579 2.08906 A7 2.09891 -0.00014 0.00000 0.00397 0.00390 2.10281 A8 1.45906 0.00020 0.00000 -0.01109 -0.01102 1.44803 A9 2.02350 -0.00014 0.00000 -0.00138 -0.00145 2.02205 A10 1.74893 0.00003 0.00000 -0.00669 -0.00663 1.74230 A11 2.20561 0.00035 0.00000 -0.00294 -0.00305 2.20255 A12 1.42119 0.00026 0.00000 -0.00443 -0.00434 1.41684 A13 1.97925 -0.00002 0.00000 0.00187 0.00185 1.98110 A14 1.92347 0.00012 0.00000 0.00077 0.00076 1.92423 A15 1.87521 -0.00004 0.00000 -0.00223 -0.00221 1.87300 A16 1.92097 -0.00003 0.00000 -0.00053 -0.00053 1.92044 A17 1.90540 0.00010 0.00000 -0.00030 -0.00030 1.90511 A18 1.85473 -0.00014 0.00000 0.00027 0.00028 1.85501 A19 1.97922 -0.00002 0.00000 0.00189 0.00188 1.98110 A20 1.92095 -0.00003 0.00000 -0.00050 -0.00050 1.92045 A21 1.90541 0.00010 0.00000 -0.00030 -0.00031 1.90511 A22 1.92331 0.00012 0.00000 0.00092 0.00092 1.92422 A23 1.87522 -0.00004 0.00000 -0.00224 -0.00222 1.87300 A24 1.85494 -0.00014 0.00000 0.00006 0.00007 1.85502 A25 2.08325 -0.00009 0.00000 0.00589 0.00580 2.08906 A26 2.02351 -0.00013 0.00000 -0.00138 -0.00145 2.02205 A27 1.74892 0.00003 0.00000 -0.00669 -0.00663 1.74229 A28 2.20560 0.00035 0.00000 -0.00295 -0.00306 2.20254 A29 2.09895 -0.00014 0.00000 0.00393 0.00387 2.10281 A30 1.45920 0.00020 0.00000 -0.01117 -0.01110 1.44810 A31 1.42099 0.00026 0.00000 -0.00428 -0.00420 1.41679 A32 2.05972 -0.00023 0.00000 0.00177 0.00173 2.06145 A33 2.10695 0.00015 0.00000 -0.00540 -0.00558 2.10137 A34 1.57687 -0.00020 0.00000 -0.00344 -0.00346 1.57341 A35 2.10573 0.00005 0.00000 0.00192 0.00207 2.10780 A36 2.03725 0.00022 0.00000 -0.01635 -0.01648 2.02077 A37 1.85983 -0.00027 0.00000 0.00399 0.00397 1.86380 A38 1.85995 -0.00028 0.00000 0.00385 0.00383 1.86378 A39 1.60706 -0.00012 0.00000 0.00502 0.00502 1.61208 A40 1.54292 -0.00003 0.00000 -0.00392 -0.00391 1.53901 A41 1.55201 0.00021 0.00000 0.00506 0.00505 1.55706 A42 1.90546 0.00014 0.00000 -0.00217 -0.00214 1.90332 A43 2.35336 -0.00011 0.00000 0.00031 0.00026 2.35362 A44 2.02434 -0.00003 0.00000 0.00192 0.00190 2.02624 A45 1.74432 0.00014 0.00000 -0.00635 -0.00636 1.73796 A46 1.87351 0.00019 0.00000 0.00165 0.00163 1.87514 A47 0.86524 0.00008 0.00000 -0.00263 -0.00266 0.86259 A48 2.29384 0.00012 0.00000 -0.00790 -0.00795 2.28589 A49 1.56464 0.00021 0.00000 0.00350 0.00352 1.56816 A50 1.39781 0.00004 0.00000 -0.02625 -0.02611 1.37170 A51 1.57099 0.00008 0.00000 -0.00693 -0.00694 1.56405 A52 2.31625 0.00030 0.00000 0.00002 0.00002 2.31626 A53 1.33235 -0.00002 0.00000 -0.02760 -0.02746 1.30489 A54 1.86460 -0.00015 0.00000 0.00267 0.00265 1.86725 A55 2.09707 -0.00003 0.00000 0.00470 0.00415 2.10121 A56 2.18509 -0.00002 0.00000 0.01335 0.01311 2.19820 A57 0.86525 0.00008 0.00000 -0.00264 -0.00266 0.86259 A58 1.56482 0.00020 0.00000 0.00337 0.00339 1.56821 A59 2.29365 0.00012 0.00000 -0.00775 -0.00780 2.28585 A60 1.39786 0.00004 0.00000 -0.02632 -0.02617 1.37168 A61 1.87356 0.00019 0.00000 0.00160 0.00158 1.87514 A62 1.74407 0.00014 0.00000 -0.00615 -0.00616 1.73790 A63 2.31629 0.00030 0.00000 -0.00002 -0.00002 2.31626 A64 1.57067 0.00008 0.00000 -0.00670 -0.00672 1.56396 A65 1.33262 -0.00002 0.00000 -0.02779 -0.02766 1.30496 A66 1.86461 -0.00015 0.00000 0.00266 0.00265 1.86726 A67 2.18510 -0.00002 0.00000 0.01335 0.01311 2.19820 A68 2.09703 -0.00003 0.00000 0.00474 0.00418 2.10122 A69 1.60723 -0.00012 0.00000 0.00486 0.00487 1.61210 A70 1.54260 -0.00003 0.00000 -0.00373 -0.00372 1.53887 A71 1.55198 0.00021 0.00000 0.00517 0.00516 1.55714 A72 1.90547 0.00014 0.00000 -0.00218 -0.00215 1.90332 A73 2.35337 -0.00011 0.00000 0.00030 0.00026 2.35362 A74 2.02433 -0.00003 0.00000 0.00193 0.00191 2.02624 A75 1.88452 0.00003 0.00000 -0.00100 -0.00102 1.88349 D1 -0.61718 -0.00059 0.00000 0.01699 0.01704 -0.60014 D2 2.95373 0.00039 0.00000 -0.00496 -0.00501 2.94872 D3 1.62437 -0.00008 0.00000 0.00830 0.00820 1.63258 D4 2.68065 -0.00033 0.00000 0.02977 0.02986 2.71050 D5 -0.03163 0.00065 0.00000 0.00782 0.00781 -0.02382 D6 -1.36098 0.00018 0.00000 0.02108 0.02102 -1.33996 D7 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D8 -2.98522 0.00027 0.00000 0.01209 0.01204 -2.97318 D9 -0.85966 0.00045 0.00000 -0.01234 -0.01240 -0.87207 D10 2.98531 -0.00027 0.00000 -0.01216 -0.01211 2.97320 D11 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 2.12558 0.00018 0.00000 -0.02444 -0.02446 2.10112 D13 0.85981 -0.00045 0.00000 0.01223 0.01229 0.87211 D14 -2.12548 -0.00018 0.00000 0.02438 0.02440 -2.10108 D15 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D16 -2.68201 -0.00013 0.00000 0.00208 0.00208 -2.67992 D17 -0.00015 0.00000 0.00000 0.00010 0.00010 -0.00005 D18 -1.96173 -0.00002 0.00000 -0.00402 -0.00396 -1.96569 D19 2.19697 -0.00007 0.00000 0.01655 0.01653 2.21350 D20 1.41780 -0.00025 0.00000 0.01646 0.01638 1.43418 D21 -2.18353 -0.00012 0.00000 0.01448 0.01440 -2.16913 D22 2.13807 -0.00015 0.00000 0.01036 0.01034 2.14841 D23 0.01359 -0.00019 0.00000 0.03093 0.03083 0.04442 D24 0.59030 0.00064 0.00000 -0.01602 -0.01606 0.57424 D25 2.75262 0.00067 0.00000 -0.01475 -0.01481 2.73780 D26 -1.51691 0.00055 0.00000 -0.01527 -0.01531 -1.53222 D27 -2.96260 -0.00030 0.00000 0.00619 0.00618 -2.95642 D28 -0.80028 -0.00027 0.00000 0.00746 0.00743 -0.79285 D29 1.21338 -0.00039 0.00000 0.00694 0.00693 1.22031 D30 -1.15064 0.00023 0.00000 -0.00102 -0.00101 -1.15165 D31 1.01168 0.00026 0.00000 0.00025 0.00024 1.01192 D32 3.02534 0.00014 0.00000 -0.00027 -0.00026 3.02508 D33 -1.23883 0.00016 0.00000 -0.00284 -0.00282 -1.24165 D34 0.92349 0.00019 0.00000 -0.00158 -0.00157 0.92192 D35 2.93715 0.00007 0.00000 -0.00209 -0.00207 2.93508 D36 1.07108 -0.00006 0.00000 0.00045 0.00044 1.07152 D37 -0.87087 -0.00001 0.00000 -0.00048 -0.00045 -0.87131 D38 0.00018 0.00000 0.00000 -0.00014 -0.00014 0.00004 D39 2.16361 0.00012 0.00000 0.00207 0.00205 2.16566 D40 -2.08990 -0.00001 0.00000 0.00169 0.00168 -2.08822 D41 -2.16350 -0.00012 0.00000 -0.00210 -0.00208 -2.16558 D42 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00004 D43 2.02961 -0.00013 0.00000 -0.00028 -0.00027 2.02935 D44 2.09025 0.00001 0.00000 -0.00196 -0.00195 2.08830 D45 -2.02950 0.00013 0.00000 0.00025 0.00024 -2.02927 D46 0.00018 0.00000 0.00000 -0.00013 -0.00013 0.00004 D47 -0.73649 0.00008 0.00000 -0.00403 -0.00401 -0.74050 D48 1.45920 0.00012 0.00000 -0.00146 -0.00147 1.45773 D49 -2.76302 0.00014 0.00000 -0.00194 -0.00194 -2.76496 D50 -0.59056 -0.00064 0.00000 0.01622 0.01626 -0.57430 D51 2.96227 0.00030 0.00000 -0.00591 -0.00590 2.95637 D52 1.15043 -0.00023 0.00000 0.00118 0.00117 1.15161 D53 1.23876 -0.00015 0.00000 0.00293 0.00291 1.24167 D54 -2.75271 -0.00067 0.00000 0.01478 0.01484 -2.73786 D55 0.80012 0.00027 0.00000 -0.00735 -0.00732 0.79280 D56 -1.01171 -0.00027 0.00000 -0.00026 -0.00025 -1.01196 D57 -0.92339 -0.00019 0.00000 0.00149 0.00149 -0.92190 D58 1.51665 -0.00055 0.00000 0.01547 0.01551 1.53216 D59 -1.21371 0.00039 0.00000 -0.00666 -0.00665 -1.22036 D60 -3.02554 -0.00014 0.00000 0.00043 0.00042 -3.02512 D61 -2.93722 -0.00007 0.00000 0.00218 0.00216 -2.93506 D62 -1.45869 -0.00012 0.00000 0.00108 0.00108 -1.45761 D63 0.73684 -0.00008 0.00000 0.00381 0.00378 0.74062 D64 2.76341 -0.00014 0.00000 0.00167 0.00167 2.76507 D65 0.61717 0.00059 0.00000 -0.01698 -0.01702 0.60014 D66 -2.68061 0.00033 0.00000 -0.02980 -0.02989 -2.71050 D67 -2.95367 -0.00039 0.00000 0.00489 0.00495 -2.94872 D68 0.03174 -0.00065 0.00000 -0.00793 -0.00792 0.02382 D69 -1.62447 0.00008 0.00000 -0.00823 -0.00813 -1.63260 D70 1.36094 -0.00018 0.00000 -0.02105 -0.02100 1.33994 D71 0.87060 0.00001 0.00000 0.00064 0.00061 0.87121 D72 -1.07142 0.00006 0.00000 -0.00023 -0.00022 -1.07165 D73 2.68199 0.00013 0.00000 -0.00205 -0.00206 2.67993 D74 1.96132 0.00003 0.00000 0.00429 0.00423 1.96555 D75 -0.00015 0.00000 0.00000 0.00010 0.00010 -0.00005 D76 -2.19731 0.00007 0.00000 -0.01632 -0.01631 -2.21362 D77 -1.41780 0.00025 0.00000 -0.01645 -0.01637 -1.43417 D78 -2.13846 0.00015 0.00000 -0.01010 -0.01009 -2.14855 D79 2.18325 0.00012 0.00000 -0.01430 -0.01422 2.16904 D80 -0.01391 0.00019 0.00000 -0.03072 -0.03062 -0.04453 D81 0.07269 0.00009 0.00000 -0.00264 -0.00262 0.07007 D82 -1.83205 -0.00005 0.00000 -0.00027 -0.00027 -1.83232 D83 2.42593 -0.00001 0.00000 -0.00212 -0.00209 2.42384 D84 -0.07326 -0.00009 0.00000 0.00302 0.00301 -0.07025 D85 1.83150 0.00005 0.00000 0.00065 0.00065 1.83215 D86 -2.42649 0.00001 0.00000 0.00250 0.00247 -2.42402 D87 -0.38619 -0.00017 0.00000 -0.00195 -0.00192 -0.38811 D88 -0.26939 -0.00017 0.00000 -0.00520 -0.00515 -0.27454 D89 -0.79569 -0.00027 0.00000 0.00030 0.00031 -0.79539 D90 1.56280 0.00004 0.00000 -0.00184 -0.00184 1.56095 D91 -2.08993 -0.00030 0.00000 0.03750 0.03749 -2.05245 D92 -1.94007 -0.00011 0.00000 0.00052 0.00055 -1.93952 D93 -1.82327 -0.00010 0.00000 -0.00272 -0.00267 -1.82595 D94 -2.34958 -0.00021 0.00000 0.00278 0.00278 -2.34679 D95 0.00892 0.00011 0.00000 0.00064 0.00063 0.00955 D96 2.63937 -0.00024 0.00000 0.03997 0.03996 2.67933 D97 1.19418 0.00000 0.00000 0.01020 0.01022 1.20440 D98 1.31098 0.00001 0.00000 0.00695 0.00699 1.31797 D99 0.78468 -0.00010 0.00000 0.01245 0.01245 0.79712 D100 -3.14002 0.00022 0.00000 0.01031 0.01029 -3.12972 D101 -0.50956 -0.00013 0.00000 0.04964 0.04962 -0.45994 D102 -1.61397 -0.00004 0.00000 -0.00507 -0.00506 -1.61904 D103 -0.01446 -0.00017 0.00000 -0.00108 -0.00106 -0.01552 D104 3.13292 -0.00026 0.00000 -0.00870 -0.00869 3.12423 D105 -0.47323 -0.00001 0.00000 0.00095 0.00097 -0.47227 D106 0.00021 0.00000 0.00000 -0.00014 -0.00014 0.00007 D107 0.00444 0.00004 0.00000 0.00184 0.00185 0.00629 D108 1.85816 0.00017 0.00000 -0.00530 -0.00533 1.85283 D109 -1.82755 -0.00021 0.00000 0.03315 0.03325 -1.79430 D110 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D111 0.47352 0.00000 0.00000 -0.00114 -0.00116 0.47236 D112 0.47775 0.00004 0.00000 0.00084 0.00083 0.47859 D113 2.33147 0.00017 0.00000 -0.00630 -0.00635 2.32512 D114 -1.35424 -0.00020 0.00000 0.03215 0.03223 -1.32200 D115 -0.47728 -0.00004 0.00000 -0.00115 -0.00114 -0.47842 D116 -0.00384 -0.00004 0.00000 -0.00223 -0.00224 -0.00608 D117 0.00039 0.00000 0.00000 -0.00025 -0.00025 0.00014 D118 1.85411 0.00013 0.00000 -0.00739 -0.00743 1.84668 D119 -1.83160 -0.00024 0.00000 0.03105 0.03115 -1.80045 D120 -2.33144 -0.00017 0.00000 0.00630 0.00635 -2.32509 D121 -1.85800 -0.00017 0.00000 0.00522 0.00525 -1.85275 D122 -1.85376 -0.00013 0.00000 0.00720 0.00724 -1.84653 D123 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D124 2.59743 -0.00037 0.00000 0.03851 0.03864 2.63607 D125 1.35421 0.00020 0.00000 -0.03208 -0.03216 1.32205 D126 1.82765 0.00021 0.00000 -0.03317 -0.03327 1.79438 D127 1.83188 0.00024 0.00000 -0.03119 -0.03128 1.80061 D128 -2.59759 0.00038 0.00000 -0.03832 -0.03846 -2.63604 D129 -0.00011 0.00000 0.00000 0.00012 0.00012 0.00002 D130 0.26992 0.00017 0.00000 0.00485 0.00480 0.27472 D131 1.82352 0.00010 0.00000 0.00251 0.00247 1.82599 D132 -1.31057 -0.00001 0.00000 -0.00730 -0.00734 -1.31791 D133 0.38652 0.00017 0.00000 0.00173 0.00169 0.38821 D134 1.94012 0.00011 0.00000 -0.00060 -0.00063 1.93948 D135 -1.19397 0.00000 0.00000 -0.01042 -0.01045 -1.20442 D136 0.79597 0.00027 0.00000 -0.00049 -0.00050 0.79547 D137 2.34957 0.00021 0.00000 -0.00282 -0.00283 2.34674 D138 -0.78452 0.00010 0.00000 -0.01264 -0.01264 -0.79716 D139 -1.56243 -0.00004 0.00000 0.00160 0.00160 -1.56083 D140 -0.00883 -0.00011 0.00000 -0.00074 -0.00073 -0.00956 D141 3.14026 -0.00022 0.00000 -0.01055 -0.01054 3.12972 D142 2.09034 0.00030 0.00000 -0.03779 -0.03777 2.05257 D143 -2.63924 0.00024 0.00000 -0.04012 -0.04010 -2.67935 D144 0.50985 0.00013 0.00000 -0.04994 -0.04991 0.45994 D145 1.61400 0.00003 0.00000 0.00501 0.00500 1.61901 D146 0.01443 0.00017 0.00000 0.00111 0.00110 0.01553 D147 -3.13308 0.00026 0.00000 0.00886 0.00884 -3.12424 Item Value Threshold Converged? Maximum Force 0.002410 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.045379 0.001800 NO RMS Displacement 0.007473 0.001200 NO Predicted change in Energy= 8.775323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312819 0.697921 -0.666117 2 6 0 -1.378122 1.355121 0.133195 3 6 0 -0.975905 0.761005 1.438781 4 6 0 -0.975801 -0.761066 1.438895 5 6 0 -1.377884 -1.355427 0.133379 6 6 0 -2.312692 -0.698501 -0.666029 7 1 0 -2.920110 1.254198 -1.394575 8 1 0 -1.218932 2.440925 0.029760 9 1 0 0.034144 1.146141 1.746782 10 1 0 0.034287 -1.146023 1.746990 11 1 0 -1.218497 -2.441215 0.030089 12 1 0 -2.919873 -1.254980 -1.394423 13 6 0 1.417585 -1.139664 -0.234215 14 6 0 0.286187 -0.705177 -1.097688 15 6 0 0.286017 0.704998 -1.097845 16 6 0 1.417315 1.139956 -0.234478 17 8 0 2.068973 0.000283 0.278892 18 1 0 -0.069037 -1.346707 -1.907617 19 1 0 -0.069377 1.346260 -1.907912 20 8 0 1.876953 2.219004 0.103367 21 8 0 1.877485 -2.218523 0.103876 22 1 0 -1.704455 -1.130576 2.214006 23 1 0 -1.704575 1.130532 2.213870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394443 0.000000 3 C 2.494377 1.489734 0.000000 4 C 2.889176 2.518921 1.522071 0.000000 5 C 2.393645 2.710548 2.518918 1.489733 0.000000 6 C 1.396422 2.393647 2.889184 2.494372 1.394443 7 H 1.099498 2.173015 3.471466 3.983738 3.394591 8 H 2.172302 1.102275 2.206022 3.506782 3.801091 9 H 3.395766 2.154491 1.124008 2.179960 3.294653 10 H 3.838245 3.294686 2.179963 1.124008 2.154487 11 H 3.396531 3.801090 3.506776 2.206023 1.102274 12 H 2.170890 3.394590 3.983748 3.471463 2.173016 13 C 4.180811 3.764960 3.484286 2.944644 2.827778 14 C 2.984924 2.920586 3.190022 2.833724 2.169673 15 C 2.634461 2.169672 2.833735 3.190075 2.920587 16 C 3.780954 2.827710 2.944639 3.484403 3.765022 17 O 4.536502 3.706653 3.345941 3.346029 3.706743 18 H 3.279693 3.630219 4.057491 3.516296 2.424628 19 H 2.644888 2.424667 3.516343 4.057529 3.630175 20 O 4.523273 3.367892 3.471007 4.336204 4.834400 21 O 5.163060 4.834333 4.336058 3.470980 3.367972 22 H 3.465346 3.258061 2.170217 1.126176 2.118069 23 H 2.975137 2.118070 1.126176 2.170217 3.258092 6 7 8 9 10 6 C 0.000000 7 H 2.170891 0.000000 8 H 3.396532 2.516159 0.000000 9 H 3.838229 4.313632 2.488942 0.000000 10 H 3.395768 4.935479 4.169609 2.292165 0.000000 11 H 2.172301 4.310595 4.882140 4.169565 2.488923 12 H 1.099498 2.509178 4.310593 4.935460 4.313630 13 C 3.781012 5.088478 4.454383 3.326133 2.416346 14 C 2.634491 3.769301 3.665307 3.403221 2.889635 15 C 2.984888 3.266331 2.559259 2.889628 3.403342 16 C 4.180803 4.491340 2.951634 2.416318 3.326362 17 O 4.536536 5.409598 4.102332 2.758301 2.758492 18 H 2.644938 3.893139 4.407022 4.424881 3.661571 19 H 3.279601 2.898046 2.504863 3.661632 4.424989 20 O 5.163035 5.117274 3.104702 2.692173 4.173767 21 O 4.523362 6.109179 5.594976 4.173490 2.692111 22 H 2.975104 4.492975 4.214533 2.902494 1.800435 23 H 3.465398 3.809684 2.592935 1.800433 2.902468 11 12 13 14 15 11 H 0.000000 12 H 2.516161 0.000000 13 C 2.951749 4.491428 0.000000 14 C 2.559254 3.266367 1.488096 0.000000 15 C 3.665304 3.769244 2.330040 1.410175 0.000000 16 C 4.454468 5.088456 2.279620 2.330043 1.488095 17 O 4.102472 5.409644 1.409633 2.360291 2.360289 18 H 2.504777 2.898111 2.247930 1.092579 2.234119 19 H 4.406959 3.893000 3.345465 2.234117 1.092579 20 O 5.595071 6.109131 3.406704 3.538913 2.503238 21 O 3.104858 5.117417 1.220553 2.503239 3.538910 22 H 2.592957 3.809656 3.967493 3.887279 4.277812 23 H 4.214564 4.493038 4.571082 4.277777 3.887285 16 17 18 19 20 16 C 0.000000 17 O 1.409632 0.000000 18 H 3.345464 3.341600 0.000000 19 H 2.247931 3.341602 2.692967 0.000000 20 O 1.220553 2.233921 4.532684 2.931744 0.000000 21 O 3.406703 2.233920 2.931743 4.532686 4.437528 22 H 4.571197 4.388881 4.439491 5.079214 5.338631 23 H 3.967454 4.388766 5.079207 4.439538 4.297248 21 22 23 21 O 0.000000 22 H 4.297275 0.000000 23 H 5.338483 2.261109 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306261 -0.698308 -0.663315 2 6 0 1.369971 -1.355289 0.134312 3 6 0 0.965370 -0.760962 1.439065 4 6 0 0.965467 0.761108 1.438995 5 6 0 1.370090 1.355259 0.134169 6 6 0 2.306317 0.698114 -0.663395 7 1 0 2.914851 -1.254753 -1.390559 8 1 0 1.210834 -2.441085 0.030708 9 1 0 -0.045309 -1.145929 1.745207 10 1 0 -0.045150 1.146236 1.745138 11 1 0 1.211041 2.441056 0.030447 12 1 0 2.914944 1.254425 -1.390709 13 6 0 -1.424710 1.139820 -0.238671 14 6 0 -0.291741 0.705079 -1.099957 15 6 0 -0.291757 -0.705096 -1.099943 16 6 0 -1.424739 -1.139801 -0.238659 17 8 0 -2.077214 0.000020 0.273343 18 1 0 0.065094 1.346465 -1.909291 19 1 0 0.065079 -1.346502 -1.909261 20 8 0 -1.885156 -2.218747 0.098448 21 8 0 -1.885104 2.218780 0.098422 22 1 0 1.692706 1.130617 2.215436 23 1 0 1.692528 -1.130492 2.215572 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201065 0.8811882 0.6756501 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5881933753 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) = -0.504197987781E-01 A.U. after 19 cycles Convg = 0.4872D-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=2.63D-01 Max=4.88D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.13D-02 Max=3.56D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.47D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.09D-04 Max=5.66D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.56D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.63D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.78D-08 Max=5.33D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.41D-09 Max=1.07D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.64D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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 -0.000158968 0.000075760 -0.000102718 2 6 0.000331445 0.000104296 -0.000095874 3 6 -0.000030832 -0.000003818 0.000044699 4 6 -0.000030546 0.000004017 0.000044328 5 6 0.000331642 -0.000104915 -0.000095422 6 6 -0.000158840 -0.000075512 -0.000102769 7 1 -0.000002568 0.000013324 0.000007930 8 1 -0.000026861 -0.000000391 0.000011181 9 1 0.000006593 -0.000005147 -0.000004858 10 1 0.000006801 0.000005540 -0.000004580 11 1 -0.000026996 0.000000147 0.000011307 12 1 -0.000002657 -0.000013495 0.000008088 13 6 0.000063816 -0.000042082 0.000063934 14 6 -0.000146130 -0.000274262 0.000072126 15 6 -0.000144932 0.000274825 0.000072639 16 6 0.000063826 0.000041828 0.000064075 17 8 0.000001581 -0.000000166 0.000019762 18 1 -0.000050654 -0.000026041 0.000012706 19 1 -0.000051065 0.000026201 0.000013320 20 8 0.000007545 -0.000007477 -0.000022095 21 8 0.000007245 0.000007499 -0.000021892 22 1 0.000005351 -0.000000639 0.000002132 23 1 0.000005205 0.000000507 0.000001982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331642 RMS 0.000091945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000232269 RMS 0.000029700 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 --- -0.03678 0.00071 0.00216 0.00458 0.00479 Eigenvalues --- 0.00615 0.00808 0.00830 0.00836 0.00928 Eigenvalues --- 0.01008 0.01221 0.01308 0.01404 0.01595 Eigenvalues --- 0.01601 0.01706 0.01932 0.01933 0.02090 Eigenvalues --- 0.02344 0.02684 0.02886 0.03139 0.03233 Eigenvalues --- 0.03384 0.03580 0.03970 0.04060 0.05272 Eigenvalues --- 0.05496 0.05907 0.05934 0.06353 0.07891 Eigenvalues --- 0.09312 0.10108 0.10679 0.11246 0.15770 Eigenvalues --- 0.23702 0.24755 0.25259 0.26428 0.27598 Eigenvalues --- 0.27920 0.29917 0.30106 0.30711 0.31578 Eigenvalues --- 0.33572 0.33976 0.34314 0.35932 0.36233 Eigenvalues --- 0.36598 0.36957 0.43364 0.45279 0.52383 Eigenvalues --- 0.64338 1.17139 1.17923 Eigenvectors required to have negative eigenvalues: R17 R7 R24 R21 R8 1 -0.36936 -0.36936 -0.21921 -0.21921 -0.18087 R18 R20 R4 D128 D124 1 -0.18086 -0.13773 -0.13772 0.12556 -0.12555 RFO step: Lambda0=1.080383123D-06 Lambda=-1.18504891D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038981 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63512 0.00015 0.00000 -0.00013 -0.00013 2.63499 R2 2.63886 0.00017 0.00000 0.00064 0.00064 2.63949 R3 2.07775 0.00000 0.00000 -0.00002 -0.00002 2.07773 R4 4.97841 0.00002 0.00000 0.00117 0.00117 4.97958 R5 2.81519 0.00007 0.00000 0.00005 0.00005 2.81524 R6 2.08300 0.00000 0.00000 -0.00005 -0.00005 2.08295 R7 4.10009 -0.00008 0.00000 0.00137 0.00137 4.10145 R8 4.58196 -0.00006 0.00000 -0.00226 -0.00226 4.57969 R9 2.87630 0.00007 0.00000 0.00002 0.00002 2.87632 R10 2.12407 0.00000 0.00000 0.00002 0.00002 2.12409 R11 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12815 R12 2.81519 0.00007 0.00000 0.00006 0.00006 2.81524 R13 2.12407 0.00000 0.00000 0.00002 0.00002 2.12409 R14 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12815 R15 2.63512 0.00015 0.00000 -0.00013 -0.00013 2.63499 R16 2.08300 0.00000 0.00000 -0.00005 -0.00005 2.08295 R17 4.10009 -0.00008 0.00000 0.00136 0.00136 4.10145 R18 4.58188 -0.00006 0.00000 -0.00219 -0.00219 4.57969 R19 2.07775 0.00000 0.00000 -0.00002 -0.00002 2.07773 R20 4.97847 0.00002 0.00000 0.00112 0.00112 4.97958 R21 4.83630 -0.00003 0.00000 0.00175 0.00175 4.83804 R22 4.56618 -0.00002 0.00000 -0.00015 -0.00014 4.56603 R23 4.56623 -0.00002 0.00000 -0.00020 -0.00020 4.56603 R24 4.83629 -0.00003 0.00000 0.00175 0.00175 4.83804 R25 2.81209 0.00008 0.00000 0.00018 0.00018 2.81227 R26 2.66382 0.00004 0.00000 0.00000 0.00000 2.66382 R27 2.30651 -0.00001 0.00000 -0.00003 -0.00003 2.30648 R28 2.66484 0.00023 0.00000 -0.00012 -0.00012 2.66472 R29 2.06468 0.00004 0.00000 0.00000 0.00000 2.06467 R30 2.81209 0.00008 0.00000 0.00018 0.00018 2.81227 R31 2.06468 0.00004 0.00000 0.00000 0.00000 2.06467 R32 2.66382 0.00004 0.00000 0.00000 0.00000 2.66382 R33 2.30651 -0.00001 0.00000 -0.00003 -0.00003 2.30648 A1 2.06145 -0.00001 0.00000 0.00007 0.00007 2.06152 A2 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10137 0.00001 0.00000 -0.00008 -0.00008 2.10129 A4 1.57340 0.00001 0.00000 -0.00007 -0.00007 1.57333 A5 2.02076 0.00002 0.00000 -0.00006 -0.00006 2.02069 A6 2.08906 -0.00002 0.00000 0.00000 0.00000 2.08907 A7 2.10281 -0.00001 0.00000 0.00000 0.00000 2.10281 A8 1.44803 0.00000 0.00000 -0.00004 -0.00004 1.44800 A9 2.02205 0.00002 0.00000 0.00004 0.00004 2.02209 A10 1.74230 0.00000 0.00000 -0.00046 -0.00046 1.74184 A11 2.20255 0.00002 0.00000 -0.00022 -0.00022 2.20233 A12 1.41684 0.00001 0.00000 0.00014 0.00014 1.41699 A13 1.98110 0.00002 0.00000 0.00015 0.00015 1.98125 A14 1.92423 -0.00001 0.00000 -0.00007 -0.00007 1.92416 A15 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A16 1.92044 -0.00001 0.00000 -0.00013 -0.00013 1.92031 A17 1.90511 0.00000 0.00000 0.00003 0.00003 1.90514 A18 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A19 1.98110 0.00002 0.00000 0.00015 0.00015 1.98125 A20 1.92045 -0.00001 0.00000 -0.00014 -0.00014 1.92031 A21 1.90511 0.00000 0.00000 0.00003 0.00003 1.90514 A22 1.92422 -0.00001 0.00000 -0.00007 -0.00007 1.92416 A23 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A24 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A25 2.08906 -0.00002 0.00000 0.00001 0.00001 2.08907 A26 2.02205 0.00002 0.00000 0.00004 0.00004 2.02209 A27 1.74229 0.00000 0.00000 -0.00045 -0.00045 1.74184 A28 2.20254 0.00002 0.00000 -0.00021 -0.00021 2.20233 A29 2.10281 -0.00001 0.00000 0.00000 0.00000 2.10281 A30 1.44810 0.00000 0.00000 -0.00010 -0.00010 1.44800 A31 1.41679 0.00001 0.00000 0.00019 0.00019 1.41699 A32 2.06145 -0.00001 0.00000 0.00007 0.00007 2.06152 A33 2.10137 0.00001 0.00000 -0.00008 -0.00008 2.10129 A34 1.57341 0.00001 0.00000 -0.00008 -0.00008 1.57333 A35 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A36 2.02077 0.00002 0.00000 -0.00007 -0.00007 2.02069 A37 1.86380 0.00000 0.00000 0.00057 0.00057 1.86438 A38 1.86378 0.00000 0.00000 0.00060 0.00060 1.86438 A39 1.61208 -0.00001 0.00000 -0.00030 -0.00030 1.61178 A40 1.53901 -0.00001 0.00000 -0.00029 -0.00029 1.53872 A41 1.55706 0.00002 0.00000 0.00093 0.00093 1.55799 A42 1.90332 0.00000 0.00000 -0.00002 -0.00002 1.90330 A43 2.35362 -0.00001 0.00000 -0.00005 -0.00005 2.35357 A44 2.02624 0.00000 0.00000 0.00008 0.00007 2.02631 A45 1.73796 0.00000 0.00000 0.00020 0.00020 1.73816 A46 1.87514 0.00001 0.00000 0.00002 0.00002 1.87516 A47 0.86259 0.00003 0.00000 -0.00030 -0.00030 0.86229 A48 2.28589 0.00003 0.00000 0.00004 0.00004 2.28593 A49 1.56816 -0.00001 0.00000 0.00010 0.00010 1.56826 A50 1.37170 -0.00001 0.00000 -0.00158 -0.00158 1.37012 A51 1.56405 0.00001 0.00000 0.00022 0.00022 1.56427 A52 2.31626 0.00001 0.00000 -0.00018 -0.00018 2.31608 A53 1.30489 -0.00001 0.00000 -0.00157 -0.00157 1.30332 A54 1.86725 -0.00003 0.00000 0.00001 0.00001 1.86726 A55 2.10121 0.00001 0.00000 0.00034 0.00034 2.10155 A56 2.19820 0.00001 0.00000 0.00058 0.00057 2.19878 A57 0.86259 0.00003 0.00000 -0.00030 -0.00030 0.86229 A58 1.56821 -0.00001 0.00000 0.00005 0.00005 1.56826 A59 2.28585 0.00003 0.00000 0.00008 0.00008 2.28593 A60 1.37168 -0.00001 0.00000 -0.00156 -0.00156 1.37012 A61 1.87514 0.00001 0.00000 0.00002 0.00002 1.87516 A62 1.73790 0.00000 0.00000 0.00025 0.00025 1.73816 A63 2.31626 0.00001 0.00000 -0.00018 -0.00018 2.31608 A64 1.56396 0.00001 0.00000 0.00031 0.00031 1.56427 A65 1.30496 -0.00001 0.00000 -0.00165 -0.00165 1.30332 A66 1.86726 -0.00003 0.00000 0.00001 0.00001 1.86726 A67 2.19820 0.00001 0.00000 0.00058 0.00058 2.19878 A68 2.10122 0.00001 0.00000 0.00034 0.00034 2.10155 A69 1.61210 -0.00001 0.00000 -0.00032 -0.00032 1.61178 A70 1.53887 -0.00001 0.00000 -0.00015 -0.00015 1.53872 A71 1.55714 0.00002 0.00000 0.00085 0.00085 1.55799 A72 1.90332 0.00000 0.00000 -0.00002 -0.00002 1.90330 A73 2.35362 -0.00001 0.00000 -0.00005 -0.00005 2.35357 A74 2.02624 0.00000 0.00000 0.00007 0.00007 2.02631 A75 1.88349 0.00005 0.00000 0.00002 0.00002 1.88351 D1 -0.60014 0.00000 0.00000 0.00046 0.00046 -0.59968 D2 2.94872 0.00002 0.00000 0.00032 0.00032 2.94904 D3 1.63258 0.00001 0.00000 0.00018 0.00018 1.63276 D4 2.71050 0.00000 0.00000 0.00054 0.00054 2.71104 D5 -0.02382 0.00002 0.00000 0.00040 0.00040 -0.02342 D6 -1.33996 0.00001 0.00000 0.00025 0.00025 -1.33971 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.97318 0.00000 0.00000 0.00006 0.00006 -2.97312 D9 -0.87207 0.00003 0.00000 -0.00012 -0.00012 -0.87218 D10 2.97320 0.00000 0.00000 -0.00008 -0.00008 2.97312 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 2.10112 0.00003 0.00000 -0.00018 -0.00018 2.10094 D13 0.87211 -0.00003 0.00000 0.00007 0.00007 0.87218 D14 -2.10108 -0.00003 0.00000 0.00015 0.00015 -2.10094 D15 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D16 -2.67992 0.00001 0.00000 0.00002 0.00002 -2.67990 D17 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D18 -1.96569 0.00003 0.00000 -0.00003 -0.00003 -1.96572 D19 2.21350 0.00002 0.00000 0.00088 0.00088 2.21437 D20 1.43418 -0.00001 0.00000 0.00018 0.00018 1.43436 D21 -2.16913 -0.00002 0.00000 0.00021 0.00021 -2.16892 D22 2.14841 0.00001 0.00000 0.00013 0.00013 2.14854 D23 0.04442 0.00000 0.00000 0.00104 0.00104 0.04545 D24 0.57424 0.00002 0.00000 -0.00039 -0.00039 0.57385 D25 2.73780 0.00001 0.00000 -0.00051 -0.00051 2.73730 D26 -1.53222 0.00001 0.00000 -0.00052 -0.00052 -1.53274 D27 -2.95642 -0.00002 0.00000 -0.00027 -0.00027 -2.95669 D28 -0.79285 -0.00002 0.00000 -0.00039 -0.00039 -0.79324 D29 1.22031 -0.00002 0.00000 -0.00040 -0.00040 1.21991 D30 -1.15165 0.00002 0.00000 -0.00015 -0.00015 -1.15180 D31 1.01192 0.00001 0.00000 -0.00027 -0.00027 1.01165 D32 3.02508 0.00001 0.00000 -0.00029 -0.00029 3.02479 D33 -1.24165 0.00002 0.00000 -0.00017 -0.00017 -1.24182 D34 0.92192 0.00002 0.00000 -0.00029 -0.00029 0.92163 D35 2.93508 0.00001 0.00000 -0.00030 -0.00030 2.93478 D36 1.07152 -0.00003 0.00000 0.00009 0.00009 1.07162 D37 -0.87131 0.00000 0.00000 -0.00002 -0.00002 -0.87134 D38 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D39 2.16566 0.00000 0.00000 -0.00012 -0.00012 2.16554 D40 -2.08822 -0.00001 0.00000 -0.00016 -0.00016 -2.08838 D41 -2.16558 0.00000 0.00000 0.00004 0.00004 -2.16554 D42 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D43 2.02935 -0.00001 0.00000 -0.00008 -0.00008 2.02927 D44 2.08830 0.00001 0.00000 0.00008 0.00008 2.08838 D45 -2.02927 0.00001 0.00000 0.00000 0.00000 -2.02927 D46 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D47 -0.74050 0.00000 0.00000 -0.00023 -0.00023 -0.74073 D48 1.45773 0.00002 0.00000 -0.00018 -0.00018 1.45755 D49 -2.76496 0.00001 0.00000 -0.00021 -0.00021 -2.76516 D50 -0.57430 -0.00002 0.00000 0.00045 0.00045 -0.57385 D51 2.95637 0.00002 0.00000 0.00032 0.00032 2.95669 D52 1.15161 -0.00002 0.00000 0.00019 0.00019 1.15180 D53 1.24167 -0.00002 0.00000 0.00015 0.00015 1.24182 D54 -2.73786 -0.00001 0.00000 0.00057 0.00057 -2.73730 D55 0.79280 0.00002 0.00000 0.00044 0.00044 0.79324 D56 -1.01196 -0.00001 0.00000 0.00031 0.00031 -1.01165 D57 -0.92190 -0.00002 0.00000 0.00027 0.00027 -0.92163 D58 1.53216 -0.00001 0.00000 0.00058 0.00058 1.53274 D59 -1.22036 0.00002 0.00000 0.00045 0.00045 -1.21991 D60 -3.02512 -0.00001 0.00000 0.00033 0.00033 -3.02479 D61 -2.93506 -0.00001 0.00000 0.00028 0.00028 -2.93478 D62 -1.45761 -0.00002 0.00000 0.00006 0.00006 -1.45755 D63 0.74062 0.00000 0.00000 0.00011 0.00011 0.74073 D64 2.76507 -0.00001 0.00000 0.00009 0.00009 2.76516 D65 0.60014 0.00000 0.00000 -0.00046 -0.00046 0.59968 D66 -2.71050 0.00000 0.00000 -0.00054 -0.00054 -2.71104 D67 -2.94872 -0.00002 0.00000 -0.00032 -0.00032 -2.94904 D68 0.02382 -0.00002 0.00000 -0.00040 -0.00040 0.02342 D69 -1.63260 -0.00001 0.00000 -0.00015 -0.00015 -1.63276 D70 1.33994 -0.00001 0.00000 -0.00024 -0.00023 1.33971 D71 0.87121 0.00000 0.00000 0.00013 0.00013 0.87134 D72 -1.07165 0.00003 0.00000 0.00003 0.00003 -1.07162 D73 2.67993 -0.00001 0.00000 -0.00002 -0.00002 2.67990 D74 1.96555 -0.00003 0.00000 0.00018 0.00018 1.96572 D75 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D76 -2.21362 -0.00002 0.00000 -0.00076 -0.00076 -2.21437 D77 -1.43417 0.00001 0.00000 -0.00019 -0.00019 -1.43436 D78 -2.14855 -0.00001 0.00000 0.00001 0.00001 -2.14854 D79 2.16904 0.00002 0.00000 -0.00012 -0.00012 2.16892 D80 -0.04453 0.00000 0.00000 -0.00093 -0.00093 -0.04546 D81 0.07007 0.00001 0.00000 -0.00001 -0.00001 0.07006 D82 -1.83232 0.00001 0.00000 0.00001 0.00001 -1.83231 D83 2.42384 0.00000 0.00000 -0.00003 -0.00003 2.42381 D84 -0.07025 -0.00001 0.00000 0.00019 0.00019 -0.07006 D85 1.83215 -0.00001 0.00000 0.00016 0.00016 1.83231 D86 -2.42402 0.00000 0.00000 0.00021 0.00021 -2.42381 D87 -0.38811 -0.00001 0.00000 -0.00013 -0.00013 -0.38824 D88 -0.27454 0.00001 0.00000 -0.00021 -0.00021 -0.27475 D89 -0.79539 -0.00002 0.00000 0.00007 0.00007 -0.79531 D90 1.56095 -0.00001 0.00000 -0.00003 -0.00003 1.56092 D91 -2.05245 -0.00001 0.00000 0.00185 0.00185 -2.05060 D92 -1.93952 0.00000 0.00000 0.00028 0.00028 -1.93924 D93 -1.82595 0.00002 0.00000 0.00020 0.00020 -1.82575 D94 -2.34679 -0.00001 0.00000 0.00048 0.00048 -2.34631 D95 0.00955 0.00000 0.00000 0.00038 0.00038 0.00992 D96 2.67933 0.00000 0.00000 0.00226 0.00226 2.68158 D97 1.20440 0.00000 0.00000 0.00087 0.00087 1.20527 D98 1.31797 0.00002 0.00000 0.00080 0.00080 1.31877 D99 0.79712 0.00000 0.00000 0.00108 0.00108 0.79820 D100 -3.12972 0.00000 0.00000 0.00098 0.00097 -3.12875 D101 -0.45994 0.00000 0.00000 0.00286 0.00286 -0.45709 D102 -1.61904 0.00001 0.00000 -0.00019 -0.00019 -1.61922 D103 -0.01552 0.00000 0.00000 -0.00061 -0.00061 -0.01613 D104 3.12423 -0.00001 0.00000 -0.00108 -0.00108 3.12316 D105 -0.47227 -0.00003 0.00000 0.00012 0.00012 -0.47215 D106 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D107 0.00629 0.00000 0.00000 -0.00013 -0.00013 0.00616 D108 1.85283 0.00000 0.00000 0.00023 0.00023 1.85305 D109 -1.79430 -0.00001 0.00000 0.00214 0.00214 -1.79216 D110 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D111 0.47236 0.00003 0.00000 -0.00022 -0.00022 0.47215 D112 0.47859 0.00003 0.00000 -0.00028 -0.00028 0.47830 D113 2.32512 0.00003 0.00000 0.00008 0.00008 2.32520 D114 -1.32200 0.00002 0.00000 0.00199 0.00199 -1.32001 D115 -0.47842 -0.00003 0.00000 0.00012 0.00012 -0.47830 D116 -0.00608 0.00000 0.00000 -0.00008 -0.00008 -0.00616 D117 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D118 1.84668 0.00000 0.00000 0.00022 0.00022 1.84690 D119 -1.80045 -0.00001 0.00000 0.00213 0.00213 -1.79832 D120 -2.32509 -0.00003 0.00000 -0.00011 -0.00011 -2.32520 D121 -1.85275 0.00000 0.00000 -0.00030 -0.00030 -1.85305 D122 -1.84653 0.00000 0.00000 -0.00037 -0.00037 -1.84690 D123 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D124 2.63607 -0.00001 0.00000 0.00190 0.00190 2.63797 D125 1.32205 -0.00002 0.00000 -0.00203 -0.00203 1.32001 D126 1.79438 0.00001 0.00000 -0.00222 -0.00222 1.79216 D127 1.80061 0.00001 0.00000 -0.00229 -0.00229 1.79832 D128 -2.63604 0.00001 0.00000 -0.00193 -0.00193 -2.63797 D129 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D130 0.27472 -0.00001 0.00000 0.00003 0.00003 0.27475 D131 1.82599 -0.00002 0.00000 -0.00024 -0.00024 1.82575 D132 -1.31791 -0.00002 0.00000 -0.00085 -0.00085 -1.31877 D133 0.38821 0.00001 0.00000 0.00003 0.00003 0.38824 D134 1.93948 0.00000 0.00000 -0.00024 -0.00024 1.93924 D135 -1.20442 0.00000 0.00000 -0.00085 -0.00085 -1.20527 D136 0.79547 0.00002 0.00000 -0.00016 -0.00016 0.79531 D137 2.34674 0.00001 0.00000 -0.00043 -0.00043 2.34631 D138 -0.79716 0.00000 0.00000 -0.00104 -0.00104 -0.79820 D139 -1.56083 0.00001 0.00000 -0.00010 -0.00010 -1.56092 D140 -0.00956 0.00000 0.00000 -0.00036 -0.00036 -0.00992 D141 3.12972 0.00000 0.00000 -0.00098 -0.00098 3.12875 D142 2.05257 0.00001 0.00000 -0.00197 -0.00197 2.05060 D143 -2.67935 0.00000 0.00000 -0.00224 -0.00224 -2.68158 D144 0.45994 0.00000 0.00000 -0.00285 -0.00285 0.45709 D145 1.61901 -0.00001 0.00000 0.00021 0.00021 1.61922 D146 0.01553 0.00000 0.00000 0.00060 0.00060 0.01613 D147 -3.12424 0.00001 0.00000 0.00108 0.00108 -3.12316 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002075 0.001800 NO RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-5.231702D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312970 0.698072 -0.666289 2 6 0 -1.378535 1.355351 0.133149 3 6 0 -0.976113 0.761039 1.438616 4 6 0 -0.975956 -0.761042 1.438738 5 6 0 -1.378255 -1.355646 0.133366 6 6 0 -2.312826 -0.698688 -0.666177 7 1 0 -2.920081 1.254244 -1.394960 8 1 0 -1.219614 2.441185 0.029896 9 1 0 0.034055 1.146074 1.746390 10 1 0 0.034291 -1.145820 1.746574 11 1 0 -1.219111 -2.441464 0.030287 12 1 0 -2.919823 -1.255102 -1.394759 13 6 0 1.418124 -1.139707 -0.234131 14 6 0 0.286680 -0.705130 -1.097664 15 6 0 0.286535 0.704981 -1.097777 16 6 0 1.417888 1.139930 -0.234314 17 8 0 2.069205 0.000220 0.279413 18 1 0 -0.069945 -1.347136 -1.906598 19 1 0 -0.070223 1.346784 -1.906814 20 8 0 1.877994 2.218966 0.102863 21 8 0 1.878452 -2.218595 0.103219 22 1 0 -1.704335 -1.130604 2.214070 23 1 0 -1.704568 1.130575 2.213888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.494349 1.489763 0.000000 4 C 2.889249 2.519077 1.522081 0.000000 5 C 2.393930 2.710997 2.519077 1.489763 0.000000 6 C 1.396760 2.393930 2.889249 2.494349 1.394376 7 H 1.099487 2.172948 3.471515 3.983823 3.394781 8 H 2.172220 1.102249 2.206054 3.506916 3.801552 9 H 3.395623 2.154473 1.124018 2.179877 3.294704 10 H 3.838161 3.294704 2.179877 1.124018 2.154473 11 H 3.396827 3.801552 3.506916 2.206054 1.102249 12 H 2.171135 3.394781 3.983823 3.471515 2.172948 13 C 4.181537 3.765834 3.484722 2.945080 2.828678 14 C 2.985505 2.921202 3.190143 2.833851 2.170395 15 C 2.635082 2.170395 2.833851 3.190143 2.921202 16 C 3.781685 2.828678 2.945080 3.484722 3.765834 17 O 4.537048 3.707382 3.346125 3.346125 3.707382 18 H 3.279086 3.629932 4.056599 3.515058 2.423469 19 H 2.643793 2.423469 3.515058 4.056599 3.629932 20 O 4.524256 3.369233 3.472134 4.337054 4.835488 21 O 5.164020 4.835488 4.337054 3.472134 3.369233 22 H 3.465683 3.258274 2.170241 1.126166 2.118089 23 H 2.975338 2.118089 1.126166 2.170241 3.258274 6 7 8 9 10 6 C 0.000000 7 H 2.171135 0.000000 8 H 3.396827 2.516074 0.000000 9 H 3.838161 4.313548 2.489046 0.000000 10 H 3.395623 4.935368 4.169636 2.291894 0.000000 11 H 2.172220 4.310787 4.882649 4.169636 2.489046 12 H 1.099487 2.509347 4.310787 4.935368 4.313548 13 C 3.781686 5.089062 4.455352 3.326095 2.416241 14 C 2.635082 3.769728 3.666008 3.402855 2.889221 15 C 2.985505 3.266863 2.560183 2.889221 3.402855 16 C 4.181537 4.492009 2.952879 2.416241 3.326095 17 O 4.537048 5.410090 4.103279 2.758050 2.758050 18 H 2.643793 3.892587 4.407167 4.423939 3.660199 19 H 3.279086 2.896938 2.503929 3.660199 4.423939 20 O 5.164020 5.118172 3.106426 2.693026 4.174064 21 O 4.524256 6.109916 5.596154 4.174064 2.693026 22 H 2.975338 4.493399 4.214646 2.902410 1.800445 23 H 3.465683 3.810059 2.592818 1.800445 2.902410 11 12 13 14 15 11 H 0.000000 12 H 2.516074 0.000000 13 C 2.952879 4.492009 0.000000 14 C 2.560183 3.266863 1.488190 0.000000 15 C 3.666008 3.769728 2.330075 1.410111 0.000000 16 C 4.455352 5.089061 2.279637 2.330075 1.488190 17 O 4.103279 5.410090 1.409634 2.360350 2.360350 18 H 2.503928 2.896938 2.248226 1.092578 2.234380 19 H 4.407167 3.892586 3.345994 2.234380 1.092578 20 O 5.596154 6.109916 3.406719 3.538910 2.503284 21 O 3.106426 5.118173 1.220535 2.503284 3.538910 22 H 2.592818 3.810059 3.967810 3.887512 4.277997 23 H 4.214646 4.493399 4.571453 4.277997 3.887512 16 17 18 19 20 16 C 0.000000 17 O 1.409634 0.000000 18 H 3.345994 3.342151 0.000000 19 H 2.248226 3.342151 2.693920 0.000000 20 O 1.220535 2.233958 4.533154 2.931732 0.000000 21 O 3.406719 2.233958 2.931732 4.533154 4.437561 22 H 4.571453 4.388765 4.438245 5.078331 5.339465 23 H 3.967810 4.388764 5.078331 4.438245 4.298345 21 22 23 21 O 0.000000 22 H 4.298346 0.000000 23 H 5.339465 2.261178 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306619 0.698380 -0.663503 2 6 0 -1.370629 1.355499 0.134246 3 6 0 -0.965838 0.761040 1.438914 4 6 0 -0.965838 -0.761040 1.438914 5 6 0 -1.370629 -1.355499 0.134246 6 6 0 -2.306619 -0.698380 -0.663503 7 1 0 -2.915029 1.254673 -1.390997 8 1 0 -1.211789 2.441324 0.030784 9 1 0 0.044941 1.145947 1.744837 10 1 0 0.044941 -1.145947 1.744837 11 1 0 -1.211789 -2.441324 0.030784 12 1 0 -2.915029 -1.254673 -1.390997 13 6 0 1.425083 -1.139818 -0.238441 14 6 0 0.292078 -0.705055 -1.099831 15 6 0 0.292078 0.705055 -1.099831 16 6 0 1.425083 1.139818 -0.238441 17 8 0 2.077237 0.000000 0.273981 18 1 0 -0.066119 -1.346960 -1.908150 19 1 0 -0.066119 1.346960 -1.908150 20 8 0 1.885927 2.218781 0.097965 21 8 0 1.885927 -2.218781 0.097965 22 1 0 -1.692810 -1.130589 2.215571 23 1 0 -1.692810 1.130589 2.215571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200791 0.8808645 0.6754190 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5605613400 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) = -0.504198513854E-01 A.U. after 18 cycles Convg = 0.9563D-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=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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 -0.000000161 0.000000160 -0.000000030 2 6 0.000000166 0.000000105 -0.000000235 3 6 0.000000014 0.000000023 0.000000022 4 6 0.000000021 -0.000000013 0.000000016 5 6 0.000000134 -0.000000108 -0.000000216 6 6 -0.000000161 -0.000000166 -0.000000035 7 1 -0.000000022 0.000000000 0.000000019 8 1 -0.000000052 0.000000018 0.000000056 9 1 0.000000002 -0.000000013 0.000000002 10 1 0.000000004 0.000000012 0.000000004 11 1 -0.000000047 -0.000000017 0.000000048 12 1 -0.000000019 0.000000000 0.000000025 13 6 0.000000130 -0.000000053 -0.000000003 14 6 -0.000000070 -0.000000183 0.000000103 15 6 -0.000000082 0.000000177 0.000000059 16 6 0.000000173 0.000000041 0.000000014 17 8 0.000000052 0.000000011 0.000000080 18 1 -0.000000051 -0.000000011 0.000000043 19 1 -0.000000055 0.000000015 0.000000047 20 8 0.000000009 0.000000004 -0.000000005 21 8 0.000000009 0.000000004 -0.000000009 22 1 0.000000003 -0.000000015 -0.000000005 23 1 0.000000005 0.000000011 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000235 RMS 0.000000081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000212 RMS 0.000000032 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 --- -0.03664 0.00072 0.00215 0.00459 0.00479 Eigenvalues --- 0.00615 0.00807 0.00829 0.00835 0.00927 Eigenvalues --- 0.01009 0.01220 0.01307 0.01403 0.01593 Eigenvalues --- 0.01600 0.01705 0.01932 0.01932 0.02088 Eigenvalues --- 0.02343 0.02684 0.02886 0.03139 0.03232 Eigenvalues --- 0.03383 0.03578 0.03969 0.04060 0.05273 Eigenvalues --- 0.05496 0.05908 0.05933 0.06353 0.07892 Eigenvalues --- 0.09310 0.10107 0.10679 0.11247 0.15768 Eigenvalues --- 0.23704 0.24757 0.25253 0.26428 0.27600 Eigenvalues --- 0.27923 0.29920 0.30102 0.30718 0.31582 Eigenvalues --- 0.33570 0.33977 0.34314 0.35926 0.36234 Eigenvalues --- 0.36590 0.36952 0.43369 0.45273 0.52355 Eigenvalues --- 0.64308 1.17145 1.17929 Eigenvectors required to have negative eigenvalues: R17 R7 R24 R21 R18 1 -0.36931 -0.36931 -0.21941 -0.21941 -0.18049 R8 R20 R4 D128 D124 1 -0.18049 -0.13798 -0.13798 0.12564 -0.12564 RFO step: Lambda0=3.264055692D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000126 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 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.97958 0.00000 0.00000 0.00000 0.00000 4.97959 R5 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R8 4.57969 0.00000 0.00000 0.00000 0.00000 4.57969 R9 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R10 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R11 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R12 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R13 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R14 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R15 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R16 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R17 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R18 4.57969 0.00000 0.00000 0.00000 0.00000 4.57969 R19 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R20 4.97958 0.00000 0.00000 0.00000 0.00000 4.97959 R21 4.83804 0.00000 0.00000 0.00000 0.00000 4.83805 R22 4.56603 0.00000 0.00000 0.00000 0.00000 4.56603 R23 4.56603 0.00000 0.00000 0.00000 0.00000 4.56603 R24 4.83804 0.00000 0.00000 0.00000 0.00000 4.83805 R25 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R26 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R27 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R28 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R29 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R30 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R31 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R32 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R33 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A3 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0.00000 0.00000 0.00000 1.92416 A23 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A24 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A25 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A26 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A27 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A28 2.20233 0.00000 0.00000 0.00000 0.00000 2.20233 A29 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A30 1.44800 0.00000 0.00000 0.00000 0.00000 1.44800 A31 1.41699 0.00000 0.00000 0.00000 0.00000 1.41699 A32 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A33 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A34 1.57333 0.00000 0.00000 0.00000 0.00000 1.57333 A35 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A36 2.02069 0.00000 0.00000 0.00000 0.00000 2.02070 A37 1.86438 0.00000 0.00000 0.00000 0.00000 1.86438 A38 1.86438 0.00000 0.00000 0.00000 0.00000 1.86438 A39 1.61178 0.00000 0.00000 0.00000 0.00000 1.61178 A40 1.53872 0.00000 0.00000 0.00000 0.00000 1.53872 A41 1.55799 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.79531 D137 2.34631 0.00000 0.00000 0.00000 0.00000 2.34632 D138 -0.79820 0.00000 0.00000 0.00000 0.00000 -0.79820 D139 -1.56092 0.00000 0.00000 0.00000 0.00000 -1.56092 D140 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D141 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D142 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 D143 -2.68158 0.00000 0.00000 0.00000 0.00000 -2.68159 D144 0.45709 0.00000 0.00000 0.00000 0.00000 0.45709 D145 1.61922 0.00000 0.00000 0.00000 0.00000 1.61922 D146 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D147 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.180333D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0995 -DE/DX = 0.0 ! ! R4 R(1,15) 2.6351 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,15) 2.1704 -DE/DX = 0.0 ! ! R8 R(2,19) 2.4235 -DE/DX = 0.0 ! ! R9 R(3,4) 1.5221 -DE/DX = 0.0 ! ! R10 R(3,9) 1.124 -DE/DX = 0.0 ! ! R11 R(3,23) 1.1262 -DE/DX = 0.0 ! ! R12 R(4,5) 1.4898 -DE/DX = 0.0 ! ! R13 R(4,10) 1.124 -DE/DX = 0.0 ! ! R14 R(4,22) 1.1262 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3944 -DE/DX = 0.0 ! ! R16 R(5,11) 1.1022 -DE/DX = 0.0 ! ! R17 R(5,14) 2.1704 -DE/DX = 0.0 ! ! R18 R(5,18) 2.4235 -DE/DX = 0.0 ! ! R19 R(6,12) 1.0995 -DE/DX = 0.0 ! ! R20 R(6,14) 2.6351 -DE/DX = 0.0 ! ! R21 R(8,15) 2.5602 -DE/DX = 0.0 ! ! R22 R(9,16) 2.4162 -DE/DX = 0.0 ! ! R23 R(10,13) 2.4162 -DE/DX = 0.0 ! ! R24 R(11,14) 2.5602 -DE/DX = 0.0 ! ! R25 R(13,14) 1.4882 -DE/DX = 0.0 ! ! R26 R(13,17) 1.4096 -DE/DX = 0.0 ! ! R27 R(13,21) 1.2205 -DE/DX = 0.0 ! ! R28 R(14,15) 1.4101 -DE/DX = 0.0 ! ! R29 R(14,18) 1.0926 -DE/DX = 0.0 ! ! R30 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R31 R(15,19) 1.0926 -DE/DX = 0.0 ! ! R32 R(16,17) 1.4096 -DE/DX = 0.0 ! ! R33 R(16,20) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1163 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7678 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3949 -DE/DX = 0.0 ! ! A4 A(6,1,15) 90.1451 -DE/DX = 0.0 ! ! A5 A(7,1,15) 115.7773 -DE/DX = 0.0 ! ! A6 A(1,2,3) 119.6948 -DE/DX = 0.0 ! ! A7 A(1,2,8) 120.4823 -DE/DX = 0.0 ! ! A8 A(1,2,19) 82.9642 -DE/DX = 0.0 ! ! A9 A(3,2,8) 115.8572 -DE/DX = 0.0 ! ! A10 A(3,2,15) 99.8 -DE/DX = 0.0 ! ! A11 A(3,2,19) 126.1843 -DE/DX = 0.0 ! ! A12 A(8,2,19) 81.1874 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5175 -DE/DX = 0.0 ! ! A14 A(2,3,9) 110.246 -DE/DX = 0.0 ! ! A15 A(2,3,23) 107.3148 -DE/DX = 0.0 ! ! A16 A(4,3,9) 110.0255 -DE/DX = 0.0 ! ! A17 A(4,3,23) 109.1564 -DE/DX = 0.0 ! ! A18 A(9,3,23) 106.2854 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.5175 -DE/DX = 0.0 ! ! A20 A(3,4,10) 110.0255 -DE/DX = 0.0 ! ! A21 A(3,4,22) 109.1564 -DE/DX = 0.0 ! ! A22 A(5,4,10) 110.246 -DE/DX = 0.0 ! ! A23 A(5,4,22) 107.3148 -DE/DX = 0.0 ! ! A24 A(10,4,22) 106.2854 -DE/DX = 0.0 ! ! A25 A(4,5,6) 119.6948 -DE/DX = 0.0 ! ! A26 A(4,5,11) 115.8572 -DE/DX = 0.0 ! ! A27 A(4,5,14) 99.8 -DE/DX = 0.0 ! ! A28 A(4,5,18) 126.1843 -DE/DX = 0.0 ! ! A29 A(6,5,11) 120.4823 -DE/DX = 0.0 ! ! A30 A(6,5,18) 82.9642 -DE/DX = 0.0 ! ! A31 A(11,5,18) 81.1874 -DE/DX = 0.0 ! ! A32 A(1,6,5) 118.1163 -DE/DX = 0.0 ! ! A33 A(1,6,12) 120.3949 -DE/DX = 0.0 ! ! A34 A(1,6,14) 90.1451 -DE/DX = 0.0 ! ! A35 A(5,6,12) 120.7678 -DE/DX = 0.0 ! ! A36 A(12,6,14) 115.7773 -DE/DX = 0.0 ! ! A37 A(3,9,16) 106.8209 -DE/DX = 0.0 ! ! A38 A(4,10,13) 106.8209 -DE/DX = 0.0 ! ! A39 A(10,13,14) 92.3483 -DE/DX = 0.0 ! ! A40 A(10,13,17) 88.1623 -DE/DX = 0.0 ! ! A41 A(10,13,21) 89.2662 -DE/DX = 0.0 ! ! A42 A(14,13,17) 109.0508 -DE/DX = 0.0 ! ! A43 A(14,13,21) 134.8497 -DE/DX = 0.0 ! ! A44 A(17,13,21) 116.0992 -DE/DX = 0.0 ! ! A45 A(5,14,13) 99.589 -DE/DX = 0.0 ! ! A46 A(5,14,15) 107.4389 -DE/DX = 0.0 ! ! A47 A(6,14,11) 49.4054 -DE/DX = 0.0 ! ! A48 A(6,14,13) 130.9739 -DE/DX = 0.0 ! ! A49 A(6,14,15) 89.8549 -DE/DX = 0.0 ! ! A50 A(6,14,18) 78.5024 -DE/DX = 0.0 ! ! A51 A(11,14,13) 89.6259 -DE/DX = 0.0 ! ! A52 A(11,14,15) 132.7017 -DE/DX = 0.0 ! ! A53 A(11,14,18) 74.6746 -DE/DX = 0.0 ! ! A54 A(13,14,15) 106.9862 -DE/DX = 0.0 ! ! A55 A(13,14,18) 120.4101 -DE/DX = 0.0 ! ! A56 A(15,14,18) 125.9808 -DE/DX = 0.0 ! ! A57 A(1,15,8) 49.4055 -DE/DX = 0.0 ! ! A58 A(1,15,14) 89.8549 -DE/DX = 0.0 ! ! A59 A(1,15,16) 130.9739 -DE/DX = 0.0 ! ! A60 A(1,15,19) 78.5024 -DE/DX = 0.0 ! ! A61 A(2,15,14) 107.4389 -DE/DX = 0.0 ! ! A62 A(2,15,16) 99.589 -DE/DX = 0.0 ! ! A63 A(8,15,14) 132.7017 -DE/DX = 0.0 ! ! A64 A(8,15,16) 89.6259 -DE/DX = 0.0 ! ! A65 A(8,15,19) 74.6746 -DE/DX = 0.0 ! ! A66 A(14,15,16) 106.9862 -DE/DX = 0.0 ! ! A67 A(14,15,19) 125.9808 -DE/DX = 0.0 ! ! A68 A(16,15,19) 120.4102 -DE/DX = 0.0 ! ! A69 A(9,16,15) 92.3483 -DE/DX = 0.0 ! ! A70 A(9,16,17) 88.1623 -DE/DX = 0.0 ! ! A71 A(9,16,20) 89.2662 -DE/DX = 0.0 ! ! A72 A(15,16,17) 109.0508 -DE/DX = 0.0 ! ! A73 A(15,16,20) 134.8497 -DE/DX = 0.0 ! ! A74 A(17,16,20) 116.0992 -DE/DX = 0.0 ! ! A75 A(13,17,16) 107.9172 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -34.3591 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 168.9677 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) 93.55 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 155.3313 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -1.3419 -DE/DX = 0.0 ! ! D6 D(7,1,2,19) -76.7596 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -170.3471 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -49.9723 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 170.3471 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 120.3748 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) 49.9723 -DE/DX = 0.0 ! ! D14 D(15,1,6,12) -120.3748 -DE/DX = 0.0 ! ! D15 D(15,1,6,14) 0.0 -DE/DX = 0.0 ! ! D16 D(6,1,15,8) -153.5472 -DE/DX = 0.0 ! ! D17 D(6,1,15,14) 0.0 -DE/DX = 0.0 ! ! D18 D(6,1,15,16) -112.6276 -DE/DX = 0.0 ! ! D19 D(6,1,15,19) 126.8743 -DE/DX = 0.0 ! ! D20 D(7,1,15,8) 82.1829 -DE/DX = 0.0 ! ! D21 D(7,1,15,14) -124.27 -DE/DX = 0.0 ! ! D22 D(7,1,15,16) 123.1024 -DE/DX = 0.0 ! ! D23 D(7,1,15,19) 2.6044 -DE/DX = 0.0 ! ! D24 D(1,2,3,4) 32.8791 -DE/DX = 0.0 ! ! D25 D(1,2,3,9) 156.8355 -DE/DX = 0.0 ! ! D26 D(1,2,3,23) -87.8198 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -169.4056 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) -45.4492 -DE/DX = 0.0 ! ! D29 D(8,2,3,23) 69.8955 -DE/DX = 0.0 ! ! D30 D(15,2,3,4) -65.9933 -DE/DX = 0.0 ! ! D31 D(15,2,3,9) 57.9631 -DE/DX = 0.0 ! ! D32 D(15,2,3,23) 173.3078 -DE/DX = 0.0 ! ! D33 D(19,2,3,4) -71.1509 -DE/DX = 0.0 ! ! D34 D(19,2,3,9) 52.8055 -DE/DX = 0.0 ! ! D35 D(19,2,3,23) 168.1503 -DE/DX = 0.0 ! ! D36 D(3,2,15,14) 61.3991 -DE/DX = 0.0 ! ! D37 D(3,2,15,16) -49.9238 -DE/DX = 0.0 ! ! D38 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D39 D(2,3,4,10) 124.0762 -DE/DX = 0.0 ! ! D40 D(2,3,4,22) -119.6554 -DE/DX = 0.0 ! ! D41 D(9,3,4,5) -124.0762 -DE/DX = 0.0 ! ! D42 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D43 D(9,3,4,22) 116.2684 -DE/DX = 0.0 ! ! D44 D(23,3,4,5) 119.6554 -DE/DX = 0.0 ! ! D45 D(23,3,4,10) -116.2684 -DE/DX = 0.0 ! ! D46 D(23,3,4,22) 0.0 -DE/DX = 0.0 ! ! D47 D(2,3,9,16) -42.4407 -DE/DX = 0.0 ! ! D48 D(4,3,9,16) 83.5113 -DE/DX = 0.0 ! ! D49 D(23,3,9,16) -158.4321 -DE/DX = 0.0 ! ! D50 D(3,4,5,6) -32.8791 -DE/DX = 0.0 ! ! D51 D(3,4,5,11) 169.4056 -DE/DX = 0.0 ! ! D52 D(3,4,5,14) 65.9933 -DE/DX = 0.0 ! ! D53 D(3,4,5,18) 71.1509 -DE/DX = 0.0 ! ! D54 D(10,4,5,6) -156.8355 -DE/DX = 0.0 ! ! D55 D(10,4,5,11) 45.4492 -DE/DX = 0.0 ! ! D56 D(10,4,5,14) -57.9631 -DE/DX = 0.0 ! ! D57 D(10,4,5,18) -52.8055 -DE/DX = 0.0 ! ! D58 D(22,4,5,6) 87.8198 -DE/DX = 0.0 ! ! D59 D(22,4,5,11) -69.8955 -DE/DX = 0.0 ! ! D60 D(22,4,5,14) -173.3078 -DE/DX = 0.0 ! ! D61 D(22,4,5,18) -168.1502 -DE/DX = 0.0 ! ! D62 D(3,4,10,13) -83.5113 -DE/DX = 0.0 ! ! D63 D(5,4,10,13) 42.4407 -DE/DX = 0.0 ! ! D64 D(22,4,10,13) 158.4321 -DE/DX = 0.0 ! ! D65 D(4,5,6,1) 34.3591 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -155.3313 -DE/DX = 0.0 ! ! D67 D(11,5,6,1) -168.9677 -DE/DX = 0.0 ! ! D68 D(11,5,6,12) 1.3419 -DE/DX = 0.0 ! ! D69 D(18,5,6,1) -93.55 -DE/DX = 0.0 ! ! D70 D(18,5,6,12) 76.7596 -DE/DX = 0.0 ! ! D71 D(4,5,14,13) 49.9238 -DE/DX = 0.0 ! ! D72 D(4,5,14,15) -61.3991 -DE/DX = 0.0 ! ! D73 D(1,6,14,11) 153.5472 -DE/DX = 0.0 ! ! D74 D(1,6,14,13) 112.6276 -DE/DX = 0.0 ! ! D75 D(1,6,14,15) 0.0 -DE/DX = 0.0 ! ! D76 D(1,6,14,18) -126.8743 -DE/DX = 0.0 ! ! D77 D(12,6,14,11) -82.1829 -DE/DX = 0.0 ! ! D78 D(12,6,14,13) -123.1025 -DE/DX = 0.0 ! ! D79 D(12,6,14,15) 124.2699 -DE/DX = 0.0 ! ! D80 D(12,6,14,18) -2.6044 -DE/DX = 0.0 ! ! D81 D(3,9,16,15) 4.0141 -DE/DX = 0.0 ! ! D82 D(3,9,16,17) -104.9838 -DE/DX = 0.0 ! ! D83 D(3,9,16,20) 138.874 -DE/DX = 0.0 ! ! D84 D(4,10,13,14) -4.0141 -DE/DX = 0.0 ! ! D85 D(4,10,13,17) 104.9838 -DE/DX = 0.0 ! ! D86 D(4,10,13,21) -138.874 -DE/DX = 0.0 ! ! D87 D(10,13,14,5) -22.2446 -DE/DX = 0.0 ! ! D88 D(10,13,14,6) -15.7418 -DE/DX = 0.0 ! ! D89 D(10,13,14,11) -45.5681 -DE/DX = 0.0 ! ! D90 D(10,13,14,15) 89.4344 -DE/DX = 0.0 ! ! D91 D(10,13,14,18) -117.4907 -DE/DX = 0.0 ! ! D92 D(17,13,14,5) -111.1104 -DE/DX = 0.0 ! ! D93 D(17,13,14,6) -104.6076 -DE/DX = 0.0 ! ! D94 D(17,13,14,11) -134.4339 -DE/DX = 0.0 ! ! D95 D(17,13,14,15) 0.5685 -DE/DX = 0.0 ! ! D96 D(17,13,14,18) 153.6435 -DE/DX = 0.0 ! ! D97 D(21,13,14,5) 69.057 -DE/DX = 0.0 ! ! D98 D(21,13,14,6) 75.5598 -DE/DX = 0.0 ! ! D99 D(21,13,14,11) 45.7334 -DE/DX = 0.0 ! ! D100 D(21,13,14,15) -179.2641 -DE/DX = 0.0 ! ! D101 D(21,13,14,18) -26.1892 -DE/DX = 0.0 ! ! D102 D(10,13,17,16) -92.7746 -DE/DX = 0.0 ! ! D103 D(14,13,17,16) -0.9242 -DE/DX = 0.0 ! ! D104 D(21,13,17,16) 178.9437 -DE/DX = 0.0 ! ! D105 D(5,14,15,1) -27.0519 -DE/DX = 0.0 ! ! D106 D(5,14,15,2) 0.0 -DE/DX = 0.0 ! ! D107 D(5,14,15,8) 0.3529 -DE/DX = 0.0 ! ! D108 D(5,14,15,16) 106.1722 -DE/DX = 0.0 ! ! D109 D(5,14,15,19) -102.6832 -DE/DX = 0.0 ! ! D110 D(6,14,15,1) 0.0 -DE/DX = 0.0 ! ! D111 D(6,14,15,2) 27.0519 -DE/DX = 0.0 ! ! D112 D(6,14,15,8) 27.4048 -DE/DX = 0.0 ! ! D113 D(6,14,15,16) 133.2241 -DE/DX = 0.0 ! ! D114 D(6,14,15,19) -75.6312 -DE/DX = 0.0 ! ! D115 D(11,14,15,1) -27.4048 -DE/DX = 0.0 ! ! D116 D(11,14,15,2) -0.3529 -DE/DX = 0.0 ! ! D117 D(11,14,15,8) 0.0 -DE/DX = 0.0 ! ! D118 D(11,14,15,16) 105.8193 -DE/DX = 0.0 ! ! D119 D(11,14,15,19) -103.036 -DE/DX = 0.0 ! ! D120 D(13,14,15,1) -133.2241 -DE/DX = 0.0 ! ! D121 D(13,14,15,2) -106.1722 -DE/DX = 0.0 ! ! D122 D(13,14,15,8) -105.8193 -DE/DX = 0.0 ! ! D123 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D124 D(13,14,15,19) 151.1446 -DE/DX = 0.0 ! ! D125 D(18,14,15,1) 75.6312 -DE/DX = 0.0 ! ! D126 D(18,14,15,2) 102.6832 -DE/DX = 0.0 ! ! D127 D(18,14,15,8) 103.036 -DE/DX = 0.0 ! ! D128 D(18,14,15,16) -151.1446 -DE/DX = 0.0 ! ! D129 D(18,14,15,19) 0.0 -DE/DX = 0.0 ! ! D130 D(1,15,16,9) 15.7418 -DE/DX = 0.0 ! ! D131 D(1,15,16,17) 104.6076 -DE/DX = 0.0 ! ! D132 D(1,15,16,20) -75.5598 -DE/DX = 0.0 ! ! D133 D(2,15,16,9) 22.2446 -DE/DX = 0.0 ! ! D134 D(2,15,16,17) 111.1104 -DE/DX = 0.0 ! ! D135 D(2,15,16,20) -69.057 -DE/DX = 0.0 ! ! D136 D(8,15,16,9) 45.5681 -DE/DX = 0.0 ! ! D137 D(8,15,16,17) 134.4339 -DE/DX = 0.0 ! ! D138 D(8,15,16,20) -45.7334 -DE/DX = 0.0 ! ! D139 D(14,15,16,9) -89.4344 -DE/DX = 0.0 ! ! D140 D(14,15,16,17) -0.5685 -DE/DX = 0.0 ! ! D141 D(14,15,16,20) 179.2641 -DE/DX = 0.0 ! ! D142 D(19,15,16,9) 117.4907 -DE/DX = 0.0 ! ! D143 D(19,15,16,17) -153.6435 -DE/DX = 0.0 ! ! D144 D(19,15,16,20) 26.1892 -DE/DX = 0.0 ! ! D145 D(9,16,17,13) 92.7746 -DE/DX = 0.0 ! ! D146 D(15,16,17,13) 0.9242 -DE/DX = 0.0 ! ! D147 D(20,16,17,13) -178.9437 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312970 0.698072 -0.666289 2 6 0 -1.378535 1.355351 0.133149 3 6 0 -0.976113 0.761039 1.438616 4 6 0 -0.975956 -0.761042 1.438738 5 6 0 -1.378255 -1.355646 0.133366 6 6 0 -2.312826 -0.698688 -0.666177 7 1 0 -2.920081 1.254244 -1.394960 8 1 0 -1.219614 2.441185 0.029896 9 1 0 0.034055 1.146074 1.746390 10 1 0 0.034291 -1.145820 1.746574 11 1 0 -1.219111 -2.441464 0.030287 12 1 0 -2.919823 -1.255102 -1.394759 13 6 0 1.418124 -1.139707 -0.234131 14 6 0 0.286680 -0.705130 -1.097664 15 6 0 0.286535 0.704981 -1.097777 16 6 0 1.417888 1.139930 -0.234314 17 8 0 2.069205 0.000220 0.279413 18 1 0 -0.069945 -1.347136 -1.906598 19 1 0 -0.070223 1.346784 -1.906814 20 8 0 1.877994 2.218966 0.102863 21 8 0 1.878452 -2.218595 0.103219 22 1 0 -1.704335 -1.130604 2.214070 23 1 0 -1.704568 1.130575 2.213888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.494349 1.489763 0.000000 4 C 2.889249 2.519077 1.522081 0.000000 5 C 2.393930 2.710997 2.519077 1.489763 0.000000 6 C 1.396760 2.393930 2.889249 2.494349 1.394376 7 H 1.099487 2.172948 3.471515 3.983823 3.394781 8 H 2.172220 1.102249 2.206054 3.506916 3.801552 9 H 3.395623 2.154473 1.124018 2.179877 3.294704 10 H 3.838161 3.294704 2.179877 1.124018 2.154473 11 H 3.396827 3.801552 3.506916 2.206054 1.102249 12 H 2.171135 3.394781 3.983823 3.471515 2.172948 13 C 4.181537 3.765834 3.484722 2.945080 2.828678 14 C 2.985505 2.921202 3.190143 2.833851 2.170395 15 C 2.635082 2.170395 2.833851 3.190143 2.921202 16 C 3.781685 2.828678 2.945080 3.484722 3.765834 17 O 4.537048 3.707382 3.346125 3.346125 3.707382 18 H 3.279086 3.629932 4.056599 3.515058 2.423469 19 H 2.643793 2.423469 3.515058 4.056599 3.629932 20 O 4.524256 3.369233 3.472134 4.337054 4.835488 21 O 5.164020 4.835488 4.337054 3.472134 3.369233 22 H 3.465683 3.258274 2.170241 1.126166 2.118089 23 H 2.975338 2.118089 1.126166 2.170241 3.258274 6 7 8 9 10 6 C 0.000000 7 H 2.171135 0.000000 8 H 3.396827 2.516074 0.000000 9 H 3.838161 4.313548 2.489046 0.000000 10 H 3.395623 4.935368 4.169636 2.291894 0.000000 11 H 2.172220 4.310787 4.882649 4.169636 2.489046 12 H 1.099487 2.509347 4.310787 4.935368 4.313548 13 C 3.781686 5.089062 4.455352 3.326095 2.416241 14 C 2.635082 3.769728 3.666008 3.402855 2.889221 15 C 2.985505 3.266863 2.560183 2.889221 3.402855 16 C 4.181537 4.492009 2.952879 2.416241 3.326095 17 O 4.537048 5.410090 4.103279 2.758050 2.758050 18 H 2.643793 3.892587 4.407167 4.423939 3.660199 19 H 3.279086 2.896938 2.503929 3.660199 4.423939 20 O 5.164020 5.118172 3.106426 2.693026 4.174064 21 O 4.524256 6.109916 5.596154 4.174064 2.693026 22 H 2.975338 4.493399 4.214646 2.902410 1.800445 23 H 3.465683 3.810059 2.592818 1.800445 2.902410 11 12 13 14 15 11 H 0.000000 12 H 2.516074 0.000000 13 C 2.952879 4.492009 0.000000 14 C 2.560183 3.266863 1.488190 0.000000 15 C 3.666008 3.769728 2.330075 1.410111 0.000000 16 C 4.455352 5.089061 2.279637 2.330075 1.488190 17 O 4.103279 5.410090 1.409634 2.360350 2.360350 18 H 2.503928 2.896938 2.248226 1.092578 2.234380 19 H 4.407167 3.892586 3.345994 2.234380 1.092578 20 O 5.596154 6.109916 3.406719 3.538910 2.503284 21 O 3.106426 5.118173 1.220535 2.503284 3.538910 22 H 2.592818 3.810059 3.967810 3.887512 4.277997 23 H 4.214646 4.493399 4.571453 4.277997 3.887512 16 17 18 19 20 16 C 0.000000 17 O 1.409634 0.000000 18 H 3.345994 3.342151 0.000000 19 H 2.248226 3.342151 2.693920 0.000000 20 O 1.220535 2.233958 4.533154 2.931732 0.000000 21 O 3.406719 2.233958 2.931732 4.533154 4.437561 22 H 4.571453 4.388765 4.438245 5.078331 5.339465 23 H 3.967810 4.388764 5.078331 4.438245 4.298345 21 22 23 21 O 0.000000 22 H 4.298346 0.000000 23 H 5.339465 2.261178 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306619 0.698380 -0.663503 2 6 0 -1.370629 1.355499 0.134246 3 6 0 -0.965838 0.761040 1.438914 4 6 0 -0.965838 -0.761040 1.438914 5 6 0 -1.370629 -1.355499 0.134246 6 6 0 -2.306619 -0.698380 -0.663503 7 1 0 -2.915029 1.254673 -1.390997 8 1 0 -1.211789 2.441324 0.030784 9 1 0 0.044941 1.145947 1.744837 10 1 0 0.044941 -1.145947 1.744837 11 1 0 -1.211789 -2.441324 0.030784 12 1 0 -2.915029 -1.254673 -1.390997 13 6 0 1.425083 -1.139818 -0.238441 14 6 0 0.292078 -0.705055 -1.099831 15 6 0 0.292078 0.705055 -1.099831 16 6 0 1.425083 1.139818 -0.238441 17 8 0 2.077237 0.000000 0.273981 18 1 0 -0.066119 -1.346960 -1.908150 19 1 0 -0.066119 1.346960 -1.908150 20 8 0 1.885927 2.218781 0.097965 21 8 0 1.885927 -2.218781 0.097965 22 1 0 -1.692810 -1.130589 2.215571 23 1 0 -1.692810 1.130589 2.215571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200791 0.8808645 0.6754190 ********************************************************************** 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 -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080715 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151514 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080715 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148966 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.859923 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892504 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892504 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.677298 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.205188 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205188 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677298 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264536 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829378 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829378 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263258 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263258 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897100 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897100 Mulliken atomic charges: 1 1 C -0.148966 2 C -0.080715 3 C -0.151514 4 C -0.151514 5 C -0.080715 6 C -0.148966 7 H 0.140077 8 H 0.138113 9 H 0.107496 10 H 0.107496 11 H 0.138113 12 H 0.140077 13 C 0.322702 14 C -0.205188 15 C -0.205188 16 C 0.322702 17 O -0.264536 18 H 0.170622 19 H 0.170622 20 O -0.263258 21 O -0.263258 22 H 0.102900 23 H 0.102900 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008889 2 C 0.057398 3 C 0.058882 4 C 0.058882 5 C 0.057398 6 C -0.008889 13 C 0.322702 14 C -0.034567 15 C -0.034566 16 C 0.322702 17 O -0.264536 20 O -0.263258 21 O -0.263258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157085 2 C -0.119443 3 C -0.063176 4 C -0.063176 5 C -0.119442 6 C -0.157085 7 H 0.140653 8 H 0.098365 9 H 0.057113 10 H 0.057113 11 H 0.098365 12 H 0.140653 13 C 1.154993 14 C -0.136069 15 C -0.136068 16 C 1.154993 17 O -0.819597 18 H 0.094450 19 H 0.094450 20 O -0.718154 21 O -0.718154 22 H 0.058142 23 H 0.058142 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016432 2 C -0.021078 3 C 0.052079 4 C 0.052079 5 C -0.021078 6 C -0.016433 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 1.154993 14 C -0.041619 15 C -0.041618 16 C 1.154993 17 O -0.819597 18 H 0.000000 19 H 0.000000 20 O -0.718154 21 O -0.718154 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0000 Z= -1.7787 Tot= 5.5639 N-N= 4.705605613400D+02 E-N=-8.432725897183D+02 KE=-4.715048551537D+01 Exact polarizability: 112.808 0.000 122.737 7.070 0.000 70.265 Approx polarizability: 87.613 0.000 117.866 8.108 0.000 51.676 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -812.1933 -1.4110 -1.3199 -0.0047 0.2251 1.0545 Low frequencies --- 2.1703 60.8548 123.8670 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1933 60.8548 123.8670 Red. masses -- 7.0435 4.4894 7.1642 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8955 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 2 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 3 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 4 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 5 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 6 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 7 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 8 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 9 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 10 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 11 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 12 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 13 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 14 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 15 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 16 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 17 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 18 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 19 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 20 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 21 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 22 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 23 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 4 5 6 A A A Frequencies -- 139.2147 167.4988 218.9232 Red. masses -- 8.3667 14.3973 4.4335 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1511 0.3660 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 3 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 4 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 6 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 7 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 9 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 10 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 11 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 12 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 13 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 14 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 15 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 16 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 17 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 18 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 19 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 20 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 21 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 22 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.18 0.11 23 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.18 -0.11 7 8 9 A A A Frequencies -- 234.7606 257.8344 359.4501 Red. masses -- 3.8325 1.9110 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3483 0.1318 2.8088 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 2 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 3 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 4 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 5 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 6 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 7 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 8 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 9 1 -0.15 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 10 1 -0.15 0.01 0.27 -0.27 -0.11 0.28 -0.20 0.00 0.24 11 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 12 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 13 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 14 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 15 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 16 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 17 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 18 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 19 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 20 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 21 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 22 1 -0.23 -0.01 0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 23 1 -0.23 0.01 0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 10 11 12 A A A Frequencies -- 390.6282 446.5991 500.8202 Red. masses -- 11.0336 7.0440 2.1240 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5837 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 0.04 0.00 -0.06 -0.13 0.02 0.13 2 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 0.08 -0.03 -0.07 3 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 -0.02 0.00 -0.02 4 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 0.02 0.00 0.02 5 6 0.04 0.01 -0.05 0.10 0.01 -0.05 -0.08 -0.03 0.07 6 6 -0.06 0.00 0.06 -0.04 0.00 0.06 0.13 0.02 -0.13 7 1 -0.15 0.00 0.13 0.14 -0.04 -0.18 -0.42 0.06 0.40 8 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 0.10 -0.03 -0.08 9 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 -0.08 0.04 0.11 10 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 0.08 0.04 -0.11 11 1 0.12 0.03 -0.10 0.02 -0.01 -0.05 -0.10 -0.03 0.08 12 1 -0.15 0.00 0.13 -0.14 -0.04 0.18 0.42 0.06 -0.40 13 6 0.13 0.01 0.12 -0.14 0.07 0.26 -0.01 0.02 0.04 14 6 0.16 0.02 0.10 -0.21 -0.02 0.29 0.00 -0.01 0.04 15 6 0.16 -0.02 0.10 0.21 -0.02 -0.29 0.00 -0.01 -0.04 16 6 0.13 -0.01 0.12 0.14 0.07 -0.26 0.01 0.02 -0.04 17 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 0.02 0.00 18 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 -0.02 -0.07 0.09 19 1 0.20 0.02 0.12 0.10 -0.17 -0.34 0.02 -0.07 -0.09 20 8 -0.31 0.28 -0.25 0.02 -0.01 0.15 0.02 -0.01 0.03 21 8 -0.31 -0.28 -0.25 -0.02 -0.01 -0.15 -0.02 -0.01 -0.03 22 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 0.17 -0.01 0.16 23 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 -0.17 -0.01 -0.16 13 14 15 A A A Frequencies -- 554.9208 581.9277 601.5121 Red. masses -- 6.2301 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4599 0.4703 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16 2 6 0.01 0.00 0.03 0.10 -0.07 0.12 0.03 0.31 -0.04 3 6 0.02 0.05 0.05 0.05 0.21 0.21 -0.05 0.03 -0.18 4 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 -0.05 -0.03 -0.18 5 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 0.03 -0.31 -0.04 6 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 0.14 -0.02 0.16 7 1 0.15 0.00 -0.08 0.19 -0.03 0.21 -0.03 -0.19 0.13 8 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 0.03 0.30 -0.06 9 1 0.03 0.02 0.04 0.02 0.19 0.32 -0.12 -0.02 0.08 10 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08 11 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06 12 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13 13 6 0.23 0.13 0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09 14 6 0.19 -0.14 0.01 -0.06 0.01 0.02 -0.04 0.01 0.04 15 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 -0.04 -0.01 0.04 16 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 -0.09 0.00 0.09 17 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07 18 1 0.35 -0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 0.04 19 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 0.04 20 8 0.18 -0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 -0.02 21 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 0.02 0.01 -0.02 22 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 -0.22 0.13 -0.24 23 1 0.05 0.05 0.07 -0.01 0.14 0.19 -0.22 -0.13 -0.24 16 17 18 A A A Frequencies -- 674.2424 698.0952 734.5361 Red. masses -- 6.7830 12.1762 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2672 0.8738 4.8198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 -0.02 3 6 0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 4 6 0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 5 6 0.02 0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 0.02 6 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 7 1 0.07 0.06 -0.07 -0.02 0.01 0.01 0.03 0.00 -0.03 8 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 -0.12 0.04 0.10 9 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 10 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 11 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 0.12 0.04 -0.10 12 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 -0.03 0.00 0.03 13 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 -0.09 -0.06 0.30 14 6 0.05 0.03 -0.09 0.11 -0.03 0.05 0.23 0.20 -0.07 15 6 0.05 -0.03 -0.09 0.11 0.03 0.05 -0.23 0.20 0.07 16 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 0.09 -0.06 -0.30 17 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 -0.03 0.00 18 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 0.42 0.22 -0.16 19 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 -0.42 0.22 0.16 20 8 0.05 -0.05 -0.08 0.13 0.37 0.07 -0.09 -0.11 0.02 21 8 0.05 0.05 -0.08 0.13 -0.37 0.07 0.09 -0.11 -0.02 22 1 -0.05 0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 23 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 19 20 21 A A A Frequencies -- 771.5546 802.3418 819.7736 Red. masses -- 5.8259 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5755 72.0888 0.3780 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 2 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 3 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 4 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 5 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 6 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 7 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 8 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 9 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 10 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 11 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 12 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 13 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 14 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 15 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 16 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 17 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 19 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 20 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 23 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 22 23 24 A A A Frequencies -- 877.5846 891.9306 971.0805 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2852 13.6385 1.0186 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 2 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 3 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 4 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 5 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 6 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 7 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 8 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 9 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 10 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 11 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 12 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 13 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 14 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 15 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 16 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 19 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 20 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 23 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 25 26 27 A A A Frequencies -- 976.7600 984.8494 996.8593 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7323 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 2 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 3 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 4 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 5 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 6 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 7 1 -0.20 0.00 0.14 -0.41 0.04 0.39 -0.02 -0.11 0.11 8 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 9 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 10 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 11 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 12 1 -0.20 0.00 0.13 0.41 0.04 -0.39 0.02 -0.11 -0.11 13 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 14 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 15 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 16 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 17 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 19 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 20 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 23 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 28 29 30 A A A Frequencies -- 1059.1427 1063.8562 1068.9952 Red. masses -- 1.6383 2.0732 2.1180 Frc consts -- 1.0828 1.3825 1.4260 IR Inten -- 0.0560 1.9137 19.0306 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 2 6 0.06 -0.03 -0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 3 6 -0.13 0.00 -0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 4 6 0.13 0.00 0.02 0.03 -0.14 0.12 0.03 0.00 0.02 5 6 -0.06 -0.03 0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 6 6 -0.02 0.00 -0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 7 1 0.13 0.15 0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 8 1 -0.17 0.03 0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 9 1 -0.01 0.11 -0.45 0.01 0.18 0.08 -0.01 0.07 -0.14 10 1 0.01 0.11 0.45 0.01 -0.18 0.08 0.01 0.07 0.14 11 1 0.17 0.03 -0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 12 1 -0.13 0.15 -0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 13 6 0.00 0.00 -0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 14 6 0.00 0.00 0.04 -0.01 -0.01 -0.03 -0.08 -0.03 -0.08 15 6 0.00 0.00 -0.04 -0.01 0.01 -0.03 0.08 -0.03 0.08 16 6 0.00 0.00 0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 17 8 0.00 -0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 18 1 0.22 -0.03 -0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 19 1 -0.22 -0.03 0.04 -0.12 0.17 0.15 0.46 0.38 0.23 20 8 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 21 8 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 22 1 -0.21 0.04 -0.24 0.04 -0.18 0.08 -0.03 0.03 -0.02 23 1 0.21 0.04 0.24 0.04 0.18 0.08 0.03 0.03 0.02 31 32 33 A A A Frequencies -- 1095.9806 1099.5862 1101.8409 Red. masses -- 1.1732 5.1430 1.6995 Frc consts -- 0.8303 3.6637 1.2156 IR Inten -- 3.2125 2.8592 9.3834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 2 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 3 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 0.01 -0.10 4 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 5 6 0.01 0.01 -0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 6 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 7 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 8 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 9 1 0.02 -0.03 0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 10 1 0.02 0.03 0.03 0.01 0.00 0.01 0.07 0.26 0.12 11 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 12 1 0.01 0.00 -0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 13 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 14 6 0.05 0.03 0.03 0.23 0.01 0.20 0.04 0.02 -0.01 15 6 0.05 -0.03 0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 16 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 17 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 18 1 -0.32 0.56 -0.22 0.36 -0.22 0.33 -0.11 -0.09 0.14 19 1 -0.32 -0.56 -0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 20 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 21 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 22 1 -0.01 -0.11 -0.04 0.00 -0.10 -0.04 0.12 0.17 0.27 23 1 -0.01 0.11 -0.04 0.00 0.10 -0.04 -0.12 0.17 -0.27 34 35 36 A A A Frequencies -- 1160.6180 1167.5002 1182.3578 Red. masses -- 1.1602 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3472 3.2308 0.6744 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.00 0.01 0.00 0.04 -0.02 0.03 2 6 0.03 -0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.04 0.04 3 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 -0.01 0.02 -0.05 4 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 -0.02 -0.05 5 6 0.03 0.03 -0.01 -0.01 0.00 0.01 -0.02 0.04 0.04 6 6 0.03 0.03 0.03 0.00 0.01 0.00 0.04 0.02 0.03 7 1 0.03 -0.01 0.04 0.01 0.03 0.01 0.21 0.41 0.22 8 1 -0.12 -0.02 -0.08 -0.06 0.00 -0.12 -0.20 -0.05 -0.38 9 1 -0.09 0.35 -0.30 -0.07 0.41 -0.08 0.02 -0.08 -0.01 10 1 -0.09 -0.35 -0.30 0.07 0.41 0.08 0.02 0.08 -0.01 11 1 -0.12 0.02 -0.08 0.06 0.00 0.12 -0.20 0.05 -0.38 12 1 0.03 0.01 0.04 -0.01 0.03 -0.01 0.21 -0.41 0.22 13 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 15 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 1 -0.09 0.03 0.01 0.02 0.00 -0.01 0.08 -0.03 -0.02 19 1 -0.09 -0.03 0.01 -0.02 0.00 0.01 0.08 0.03 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.09 0.38 0.29 -0.01 -0.51 -0.17 -0.05 -0.10 -0.12 23 1 0.09 -0.38 0.29 0.01 -0.51 0.17 -0.05 0.10 -0.12 37 38 39 A A A Frequencies -- 1198.6998 1203.0923 1208.2667 Red. masses -- 1.4778 1.5013 2.0267 Frc consts -- 1.2511 1.2803 1.7433 IR Inten -- 92.0914 0.8586 162.6560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 3 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 4 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 5 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 6 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 7 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 8 1 0.31 0.01 0.47 0.11 0.10 0.22 -0.25 -0.01 -0.42 9 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 10 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 11 1 -0.31 0.01 -0.47 0.11 -0.10 0.22 0.25 -0.01 0.42 12 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 13 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 14 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 15 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 16 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 17 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 18 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 19 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 20 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 21 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 22 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 23 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1242.7586 1303.9943 1335.8898 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2018 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 2 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 3 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 4 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 5 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 6 6 -0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 7 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 8 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 9 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 10 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 11 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 12 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 13 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 14 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 15 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 16 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 19 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 20 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 22 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 23 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.02 -0.22 0.12 43 44 45 A A A Frequencies -- 1391.5399 1401.5409 1409.4237 Red. masses -- 8.1497 1.1166 3.5019 Frc consts -- 9.2979 1.2923 4.0986 IR Inten -- 220.4128 5.3843 1.5326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 0.01 2 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 -0.09 0.04 3 6 0.00 -0.02 -0.01 0.01 0.06 0.03 -0.03 0.29 -0.12 4 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 -0.03 -0.29 -0.12 5 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.09 0.04 6 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 0.01 7 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 -0.04 -0.11 0.01 8 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 0.14 -0.07 0.35 9 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 0.05 -0.27 0.27 10 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 0.05 0.27 0.27 11 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 0.14 0.07 0.35 12 1 0.00 0.00 0.02 0.03 -0.06 0.02 -0.04 0.11 0.01 13 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 0.01 0.01 -0.02 19 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 0.01 -0.01 -0.02 20 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.10 -0.08 0.05 0.35 -0.25 0.19 0.07 0.19 0.19 23 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 0.07 -0.19 0.19 46 47 48 A A A Frequencies -- 1415.1973 1442.3964 1470.7319 Red. masses -- 1.1212 2.2877 6.0532 Frc consts -- 1.3230 2.8042 7.7144 IR Inten -- 3.2347 2.8755 95.6575 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.03 0.05 0.02 0.07 0.15 0.06 2 6 0.00 -0.01 0.00 0.02 -0.08 0.08 -0.02 -0.06 -0.18 3 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 4 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 -0.01 0.06 5 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 -0.02 0.06 -0.18 6 6 0.01 0.01 0.01 -0.03 0.05 -0.02 0.07 -0.15 0.06 7 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 -0.01 0.06 0.06 8 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 -0.13 -0.01 0.11 9 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 0.02 -0.11 0.08 10 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 0.02 0.11 0.08 11 1 0.00 0.01 -0.01 0.05 -0.07 0.02 -0.13 0.01 0.11 12 1 0.01 0.00 0.01 0.11 -0.23 0.07 -0.01 -0.06 0.06 13 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 16 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 17 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.02 -0.01 0.01 -0.02 0.00 0.01 0.37 0.07 0.07 19 1 0.02 0.01 0.01 0.02 0.00 -0.01 0.37 -0.07 0.07 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 22 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 0.04 0.19 0.17 23 1 0.35 0.25 0.19 0.15 -0.28 0.23 0.04 -0.19 0.17 49 50 51 A A A Frequencies -- 1544.1339 1665.6964 1691.7640 Red. masses -- 4.5786 9.5868 8.3909 Frc consts -- 6.4320 15.6716 14.1494 IR Inten -- 1.9071 14.3372 17.1335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.23 -0.08 0.14 0.44 0.12 0.25 0.19 0.23 2 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 -0.26 -0.13 -0.31 3 6 -0.03 0.03 -0.08 0.00 0.02 0.03 0.03 -0.01 0.08 4 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 -0.01 -0.08 5 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 0.26 -0.13 0.31 6 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 -0.25 0.19 -0.23 7 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 -0.02 -0.31 0.03 8 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 0.04 -0.15 0.13 9 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 -0.01 -0.05 0.15 10 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 0.01 -0.05 -0.15 11 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 -0.04 -0.15 -0.13 12 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 0.02 -0.31 -0.03 13 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 14 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 0.01 0.00 -0.01 15 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 0.01 0.00 0.00 19 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 22 1 0.00 -0.08 -0.05 0.04 0.08 0.08 -0.03 -0.01 -0.04 23 1 0.00 0.08 -0.05 0.04 -0.08 0.08 0.03 -0.01 0.04 52 53 54 A A A Frequencies -- 2098.6477 2176.0252 2980.7305 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3482 202.3304 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 9 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.40 0.16 0.14 10 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14 11 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 14 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 15 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 16 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 19 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 20 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 21 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 -0.18 0.38 23 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 -0.18 -0.38 55 56 57 A A A Frequencies -- 3003.4054 3071.9412 3073.1781 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0990 11.7114 4.7067 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 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 4 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 -0.49 -0.18 -0.13 10 1 -0.38 0.16 -0.14 0.50 -0.18 0.14 0.49 -0.18 0.13 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 -0.31 -0.14 0.31 23 1 -0.34 0.19 0.39 -0.30 0.13 0.30 0.31 -0.14 -0.31 58 59 60 A A A Frequencies -- 3165.2083 3166.3757 3186.6601 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6935 4.6756 32.5313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.03 -0.04 2 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 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 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 7 1 0.06 -0.06 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 8 1 0.10 0.69 -0.07 0.10 0.68 -0.07 -0.02 -0.11 0.01 9 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.10 0.69 0.07 0.10 -0.68 -0.07 0.02 -0.11 -0.01 12 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 -0.39 -0.35 -0.46 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3196.8603 3224.5033 3230.5992 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2445 46.3273 82.8254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 8 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 12 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 15 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 -0.02 0.24 0.41 0.52 0.23 0.41 0.52 19 1 -0.01 0.02 -0.02 -0.24 0.41 -0.52 0.23 -0.41 0.52 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 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 -- 1479.200132048.829602672.03218 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.6 (Joules/Mol) 116.27788 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.30 240.99 314.98 (Kelvin) 337.77 370.97 517.17 562.03 642.56 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.42 1788.05 1876.15 1922.05 2002.11 2016.50 2027.84 2036.15 2075.28 2116.05 2221.66 2396.56 2434.07 3019.48 3130.81 4288.60 4321.23 4419.83 4421.61 4554.02 4555.70 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165087D-68 -68.782286 -158.377066 Total V=0 0.281765D+17 16.449887 37.877266 Vib (Bot) 0.173526D-82 -82.760635 -190.563405 Vib (Bot) 1 0.339303D+01 0.530588 1.221723 Vib (Bot) 2 0.164831D+01 0.217040 0.499753 Vib (Bot) 3 0.146090D+01 0.164620 0.379052 Vib (Bot) 4 0.120412D+01 0.080671 0.185752 Vib (Bot) 5 0.903937D+00 -0.043862 -0.100995 Vib (Bot) 6 0.837213D+00 -0.077164 -0.177677 Vib (Bot) 7 0.754119D+00 -0.122560 -0.282205 Vib (Bot) 8 0.510106D+00 -0.292339 -0.673136 Vib (Bot) 9 0.459389D+00 -0.337819 -0.777858 Vib (Bot) 10 0.385043D+00 -0.414491 -0.954401 Vib (Bot) 11 0.327929D+00 -0.484220 -1.114958 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267750 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341888 Vib (Bot) 14 0.247854D+00 -0.605803 -1.394913 Vib (V=0) 0.296168D+03 2.471538 5.690927 Vib (V=0) 1 0.392967D+01 0.594356 1.368556 Vib (V=0) 2 0.222248D+01 0.346838 0.798624 Vib (V=0) 3 0.204409D+01 0.310501 0.714955 Vib (V=0) 4 0.180381D+01 0.256190 0.589900 Vib (V=0) 5 0.153301D+01 0.185544 0.427231 Vib (V=0) 6 0.147515D+01 0.168837 0.388763 Vib (V=0) 7 0.140482D+01 0.147620 0.339908 Vib (V=0) 8 0.121429D+01 0.084322 0.194159 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109794D+01 0.040580 0.093440 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008034 13.834009 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000161 0.000000160 -0.000000030 2 6 0.000000166 0.000000105 -0.000000235 3 6 0.000000014 0.000000023 0.000000022 4 6 0.000000021 -0.000000013 0.000000016 5 6 0.000000134 -0.000000108 -0.000000216 6 6 -0.000000161 -0.000000166 -0.000000035 7 1 -0.000000022 0.000000000 0.000000019 8 1 -0.000000052 0.000000018 0.000000056 9 1 0.000000002 -0.000000013 0.000000002 10 1 0.000000004 0.000000012 0.000000004 11 1 -0.000000047 -0.000000017 0.000000048 12 1 -0.000000019 0.000000000 0.000000025 13 6 0.000000130 -0.000000053 -0.000000003 14 6 -0.000000070 -0.000000183 0.000000103 15 6 -0.000000082 0.000000177 0.000000059 16 6 0.000000173 0.000000041 0.000000014 17 8 0.000000052 0.000000011 0.000000080 18 1 -0.000000051 -0.000000011 0.000000043 19 1 -0.000000055 0.000000015 0.000000047 20 8 0.000000009 0.000000004 -0.000000005 21 8 0.000000009 0.000000004 -0.000000009 22 1 0.000000003 -0.000000015 -0.000000005 23 1 0.000000005 0.000000011 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000235 RMS 0.000000081 1|1|UNPC-CHWS-273|Freq|RAM1|ZDO|C10H10O3|MS8009|10-Nov-2011|0||# opt=( calcall,ts,modredundant,noeigen) freq am1 geom=connectivity||Title Car d Required||0,1|C,-2.3129700767,0.6980722028,-0.6662891212|C,-1.378534 7982,1.3553509641,0.133148677|C,-0.9761128779,0.7610387481,1.438615656 9|C,-0.9759559441,-0.761041772,1.4387376049|C,-1.3782552324,-1.3556461 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000017,0.00000004,0.00000002,0.,-0.00000002,0.00000005,-0.00000002,-0. 00000006,0.,0.00000001,0.,0.,-0.00000001,0.,0.00000005,0.00000002,-0.0 0000005,0.00000002,0.,-0.00000002,-0.00000013,0.00000005,0.,0.00000007 ,0.00000018,-0.00000010,0.00000008,-0.00000018,-0.00000006,-0.00000017 ,-0.00000004,-0.00000001,-0.00000005,-0.00000001,-0.00000008,0.0000000 5,0.00000001,-0.00000004,0.00000005,-0.00000002,-0.00000005,0.,0.,0.,0 .,0.,0.,0.,0.00000002,0.,0.,-0.00000001,0.|||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 18:01:11 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_exo_unfreeze_coordination_AM1.chk Charge = 0 Multiplicity = 1 C,0,-2.3129700767,0.6980722028,-0.6662891212 C,0,-1.3785347982,1.3553509641,0.133148677 C,0,-0.9761128779,0.7610387481,1.4386156569 C,0,-0.9759559441,-0.761041772,1.4387376049 C,0,-1.3782552324,-1.3556461372,0.1333658564 C,0,-2.3128260324,-0.6986882016,-0.666177237 H,0,-2.9200813323,1.2542444044,-1.3949597013 H,0,-1.2196143889,2.4411848632,0.0298955775 H,0,0.0340550614,1.1460743915,1.7463899891 H,0,0.0342913614,-1.145819778,1.7465736273 H,0,-1.2191109874,-2.4414637958,0.0302868512 H,0,-2.9198225604,-1.2551023215,-1.3947587086 C,0,1.4181235551,-1.1397069259,-0.2341311585 C,0,0.286680202,-0.7051299956,-1.0976642872 C,0,0.2865347117,0.7049808246,-1.0977773151 C,0,1.4178883237,1.1399296809,-0.2343139281 O,0,2.0692045445,0.0002197385,0.2794129991 H,0,-0.069945137,-1.3471361335,-1.9065978907 H,0,-0.070223062,1.3467836004,-1.9068138959 O,0,1.8779940189,2.2189664506,0.1028628653 O,0,1.8784518279,-2.2185946827,0.1032186396 H,0,-1.7043345324,-1.1306035505,2.2140695052 H,0,-1.7045676646,1.1305745652,2.2138883443 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.6351 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4898 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(2,15) 2.1704 calculate D2E/DX2 analytically ! ! R8 R(2,19) 2.4235 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.5221 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.124 calculate D2E/DX2 analytically ! ! R11 R(3,23) 1.1262 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.4898 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.124 calculate D2E/DX2 analytically ! ! R14 R(4,22) 1.1262 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3944 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.1022 calculate D2E/DX2 analytically ! ! R17 R(5,14) 2.1704 calculate D2E/DX2 analytically ! ! R18 R(5,18) 2.4235 calculate D2E/DX2 analytically ! ! R19 R(6,12) 1.0995 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.6351 calculate D2E/DX2 analytically ! ! R21 R(8,15) 2.5602 calculate D2E/DX2 analytically ! ! R22 R(9,16) 2.4162 calculate D2E/DX2 analytically ! ! R23 R(10,13) 2.4162 calculate D2E/DX2 analytically ! ! R24 R(11,14) 2.5602 calculate D2E/DX2 analytically ! ! R25 R(13,14) 1.4882 calculate D2E/DX2 analytically ! ! R26 R(13,17) 1.4096 calculate D2E/DX2 analytically ! ! R27 R(13,21) 1.2205 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.4101 calculate D2E/DX2 analytically ! ! R29 R(14,18) 1.0926 calculate D2E/DX2 analytically ! ! R30 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R31 R(15,19) 1.0926 calculate D2E/DX2 analytically ! ! R32 R(16,17) 1.4096 calculate D2E/DX2 analytically ! ! R33 R(16,20) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1163 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.7678 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.3949 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 90.1451 calculate D2E/DX2 analytically ! ! A5 A(7,1,15) 115.7773 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 119.6948 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 120.4823 calculate D2E/DX2 analytically ! ! A8 A(1,2,19) 82.9642 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 115.8572 calculate D2E/DX2 analytically ! ! A10 A(3,2,15) 99.8 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 126.1843 calculate D2E/DX2 analytically ! ! A12 A(8,2,19) 81.1874 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.5175 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 110.246 calculate D2E/DX2 analytically ! ! A15 A(2,3,23) 107.3148 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 110.0255 calculate D2E/DX2 analytically ! ! A17 A(4,3,23) 109.1564 calculate D2E/DX2 analytically ! ! A18 A(9,3,23) 106.2854 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 113.5175 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 110.0255 calculate D2E/DX2 analytically ! ! A21 A(3,4,22) 109.1564 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 110.246 calculate D2E/DX2 analytically ! ! A23 A(5,4,22) 107.3148 calculate D2E/DX2 analytically ! ! A24 A(10,4,22) 106.2854 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 119.6948 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 115.8572 calculate D2E/DX2 analytically ! ! A27 A(4,5,14) 99.8 calculate D2E/DX2 analytically ! ! A28 A(4,5,18) 126.1843 calculate D2E/DX2 analytically ! ! A29 A(6,5,11) 120.4823 calculate D2E/DX2 analytically ! ! A30 A(6,5,18) 82.9642 calculate D2E/DX2 analytically ! ! A31 A(11,5,18) 81.1874 calculate D2E/DX2 analytically ! ! A32 A(1,6,5) 118.1163 calculate D2E/DX2 analytically ! ! A33 A(1,6,12) 120.3949 calculate D2E/DX2 analytically ! ! A34 A(1,6,14) 90.1451 calculate D2E/DX2 analytically ! ! A35 A(5,6,12) 120.7678 calculate D2E/DX2 analytically ! ! A36 A(12,6,14) 115.7773 calculate D2E/DX2 analytically ! ! A37 A(3,9,16) 106.8209 calculate D2E/DX2 analytically ! ! A38 A(4,10,13) 106.8209 calculate D2E/DX2 analytically ! ! A39 A(10,13,14) 92.3483 calculate D2E/DX2 analytically ! ! A40 A(10,13,17) 88.1623 calculate D2E/DX2 analytically ! ! A41 A(10,13,21) 89.2662 calculate D2E/DX2 analytically ! ! A42 A(14,13,17) 109.0508 calculate D2E/DX2 analytically ! ! A43 A(14,13,21) 134.8497 calculate D2E/DX2 analytically ! ! A44 A(17,13,21) 116.0992 calculate D2E/DX2 analytically ! ! A45 A(5,14,13) 99.589 calculate D2E/DX2 analytically ! ! A46 A(5,14,15) 107.4389 calculate D2E/DX2 analytically ! ! A47 A(6,14,11) 49.4054 calculate D2E/DX2 analytically ! ! A48 A(6,14,13) 130.9739 calculate D2E/DX2 analytically ! ! A49 A(6,14,15) 89.8549 calculate D2E/DX2 analytically ! ! A50 A(6,14,18) 78.5024 calculate D2E/DX2 analytically ! ! A51 A(11,14,13) 89.6259 calculate D2E/DX2 analytically ! ! A52 A(11,14,15) 132.7017 calculate D2E/DX2 analytically ! ! A53 A(11,14,18) 74.6746 calculate D2E/DX2 analytically ! ! A54 A(13,14,15) 106.9862 calculate D2E/DX2 analytically ! ! A55 A(13,14,18) 120.4101 calculate D2E/DX2 analytically ! ! A56 A(15,14,18) 125.9808 calculate D2E/DX2 analytically ! ! A57 A(1,15,8) 49.4055 calculate D2E/DX2 analytically ! ! A58 A(1,15,14) 89.8549 calculate D2E/DX2 analytically ! ! A59 A(1,15,16) 130.9739 calculate D2E/DX2 analytically ! ! A60 A(1,15,19) 78.5024 calculate D2E/DX2 analytically ! ! A61 A(2,15,14) 107.4389 calculate D2E/DX2 analytically ! ! A62 A(2,15,16) 99.589 calculate D2E/DX2 analytically ! ! A63 A(8,15,14) 132.7017 calculate D2E/DX2 analytically ! ! A64 A(8,15,16) 89.6259 calculate D2E/DX2 analytically ! ! A65 A(8,15,19) 74.6746 calculate D2E/DX2 analytically ! ! A66 A(14,15,16) 106.9862 calculate D2E/DX2 analytically ! ! A67 A(14,15,19) 125.9808 calculate D2E/DX2 analytically ! ! A68 A(16,15,19) 120.4102 calculate D2E/DX2 analytically ! ! A69 A(9,16,15) 92.3483 calculate D2E/DX2 analytically ! ! A70 A(9,16,17) 88.1623 calculate D2E/DX2 analytically ! ! A71 A(9,16,20) 89.2662 calculate D2E/DX2 analytically ! ! A72 A(15,16,17) 109.0508 calculate D2E/DX2 analytically ! ! A73 A(15,16,20) 134.8497 calculate D2E/DX2 analytically ! ! A74 A(17,16,20) 116.0992 calculate D2E/DX2 analytically ! ! A75 A(13,17,16) 107.9172 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -34.3591 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 168.9677 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) 93.55 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 155.3313 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -1.3419 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,19) -76.7596 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -170.3471 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) -49.9723 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 170.3471 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,14) 120.3748 calculate D2E/DX2 analytically ! ! D13 D(15,1,6,5) 49.9723 calculate D2E/DX2 analytically ! ! D14 D(15,1,6,12) -120.3748 calculate D2E/DX2 analytically ! ! D15 D(15,1,6,14) 0.0 calculate D2E/DX2 analytically ! ! D16 D(6,1,15,8) -153.5472 calculate D2E/DX2 analytically ! ! D17 D(6,1,15,14) 0.0 calculate D2E/DX2 analytically ! ! D18 D(6,1,15,16) -112.6276 calculate D2E/DX2 analytically ! ! D19 D(6,1,15,19) 126.8743 calculate D2E/DX2 analytically ! ! D20 D(7,1,15,8) 82.1829 calculate D2E/DX2 analytically ! ! D21 D(7,1,15,14) -124.27 calculate D2E/DX2 analytically ! ! D22 D(7,1,15,16) 123.1024 calculate D2E/DX2 analytically ! ! D23 D(7,1,15,19) 2.6044 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,4) 32.8791 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,9) 156.8355 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,23) -87.8198 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -169.4056 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) -45.4492 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,23) 69.8955 calculate D2E/DX2 analytically ! ! D30 D(15,2,3,4) -65.9933 calculate D2E/DX2 analytically ! ! D31 D(15,2,3,9) 57.9631 calculate D2E/DX2 analytically ! ! D32 D(15,2,3,23) 173.3078 calculate D2E/DX2 analytically ! ! D33 D(19,2,3,4) -71.1509 calculate D2E/DX2 analytically ! ! D34 D(19,2,3,9) 52.8055 calculate D2E/DX2 analytically ! ! D35 D(19,2,3,23) 168.1503 calculate D2E/DX2 analytically ! ! D36 D(3,2,15,14) 61.3991 calculate D2E/DX2 analytically ! ! D37 D(3,2,15,16) -49.9238 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,10) 124.0762 calculate D2E/DX2 analytically ! ! D40 D(2,3,4,22) -119.6554 calculate D2E/DX2 analytically ! ! D41 D(9,3,4,5) -124.0762 calculate D2E/DX2 analytically ! ! D42 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D43 D(9,3,4,22) 116.2684 calculate D2E/DX2 analytically ! ! D44 D(23,3,4,5) 119.6554 calculate D2E/DX2 analytically ! ! D45 D(23,3,4,10) -116.2684 calculate D2E/DX2 analytically ! ! D46 D(23,3,4,22) 0.0 calculate D2E/DX2 analytically ! ! D47 D(2,3,9,16) -42.4407 calculate D2E/DX2 analytically ! ! D48 D(4,3,9,16) 83.5113 calculate D2E/DX2 analytically ! ! D49 D(23,3,9,16) -158.4321 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,6) -32.8791 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,11) 169.4056 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,14) 65.9933 calculate D2E/DX2 analytically ! ! D53 D(3,4,5,18) 71.1509 calculate D2E/DX2 analytically ! ! D54 D(10,4,5,6) -156.8355 calculate D2E/DX2 analytically ! ! D55 D(10,4,5,11) 45.4492 calculate D2E/DX2 analytically ! ! D56 D(10,4,5,14) -57.9631 calculate D2E/DX2 analytically ! ! D57 D(10,4,5,18) -52.8055 calculate D2E/DX2 analytically ! ! D58 D(22,4,5,6) 87.8198 calculate D2E/DX2 analytically ! ! D59 D(22,4,5,11) -69.8955 calculate D2E/DX2 analytically ! ! D60 D(22,4,5,14) -173.3078 calculate D2E/DX2 analytically ! ! D61 D(22,4,5,18) -168.1502 calculate D2E/DX2 analytically ! ! D62 D(3,4,10,13) -83.5113 calculate D2E/DX2 analytically ! ! D63 D(5,4,10,13) 42.4407 calculate D2E/DX2 analytically ! ! D64 D(22,4,10,13) 158.4321 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,1) 34.3591 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) -155.3313 calculate D2E/DX2 analytically ! ! D67 D(11,5,6,1) -168.9677 calculate D2E/DX2 analytically ! ! D68 D(11,5,6,12) 1.3419 calculate D2E/DX2 analytically ! ! D69 D(18,5,6,1) -93.55 calculate D2E/DX2 analytically ! ! D70 D(18,5,6,12) 76.7596 calculate D2E/DX2 analytically ! ! D71 D(4,5,14,13) 49.9238 calculate D2E/DX2 analytically ! ! D72 D(4,5,14,15) -61.3991 calculate D2E/DX2 analytically ! ! D73 D(1,6,14,11) 153.5472 calculate D2E/DX2 analytically ! ! D74 D(1,6,14,13) 112.6276 calculate D2E/DX2 analytically ! ! D75 D(1,6,14,15) 0.0 calculate D2E/DX2 analytically ! ! D76 D(1,6,14,18) -126.8743 calculate D2E/DX2 analytically ! ! D77 D(12,6,14,11) -82.1829 calculate D2E/DX2 analytically ! ! D78 D(12,6,14,13) -123.1025 calculate D2E/DX2 analytically ! ! D79 D(12,6,14,15) 124.2699 calculate D2E/DX2 analytically ! ! D80 D(12,6,14,18) -2.6044 calculate D2E/DX2 analytically ! ! D81 D(3,9,16,15) 4.0141 calculate D2E/DX2 analytically ! ! D82 D(3,9,16,17) -104.9838 calculate D2E/DX2 analytically ! ! D83 D(3,9,16,20) 138.874 calculate D2E/DX2 analytically ! ! D84 D(4,10,13,14) -4.0141 calculate D2E/DX2 analytically ! ! D85 D(4,10,13,17) 104.9838 calculate D2E/DX2 analytically ! ! D86 D(4,10,13,21) -138.874 calculate D2E/DX2 analytically ! ! D87 D(10,13,14,5) -22.2446 calculate D2E/DX2 analytically ! ! D88 D(10,13,14,6) -15.7418 calculate D2E/DX2 analytically ! ! D89 D(10,13,14,11) -45.5681 calculate D2E/DX2 analytically ! ! D90 D(10,13,14,15) 89.4344 calculate D2E/DX2 analytically ! ! D91 D(10,13,14,18) -117.4907 calculate D2E/DX2 analytically ! ! D92 D(17,13,14,5) -111.1104 calculate D2E/DX2 analytically ! ! D93 D(17,13,14,6) -104.6076 calculate D2E/DX2 analytically ! ! D94 D(17,13,14,11) -134.4339 calculate D2E/DX2 analytically ! ! D95 D(17,13,14,15) 0.5685 calculate D2E/DX2 analytically ! ! D96 D(17,13,14,18) 153.6435 calculate D2E/DX2 analytically ! ! D97 D(21,13,14,5) 69.057 calculate D2E/DX2 analytically ! ! D98 D(21,13,14,6) 75.5598 calculate D2E/DX2 analytically ! ! D99 D(21,13,14,11) 45.7334 calculate D2E/DX2 analytically ! ! D100 D(21,13,14,15) -179.2641 calculate D2E/DX2 analytically ! ! D101 D(21,13,14,18) -26.1892 calculate D2E/DX2 analytically ! ! D102 D(10,13,17,16) -92.7746 calculate D2E/DX2 analytically ! ! D103 D(14,13,17,16) -0.9242 calculate D2E/DX2 analytically ! ! D104 D(21,13,17,16) 178.9437 calculate D2E/DX2 analytically ! ! D105 D(5,14,15,1) -27.0519 calculate D2E/DX2 analytically ! ! D106 D(5,14,15,2) 0.0 calculate D2E/DX2 analytically ! ! D107 D(5,14,15,8) 0.3529 calculate D2E/DX2 analytically ! ! D108 D(5,14,15,16) 106.1722 calculate D2E/DX2 analytically ! ! D109 D(5,14,15,19) -102.6832 calculate D2E/DX2 analytically ! ! D110 D(6,14,15,1) 0.0 calculate D2E/DX2 analytically ! ! D111 D(6,14,15,2) 27.0519 calculate D2E/DX2 analytically ! ! D112 D(6,14,15,8) 27.4048 calculate D2E/DX2 analytically ! ! D113 D(6,14,15,16) 133.2241 calculate D2E/DX2 analytically ! ! D114 D(6,14,15,19) -75.6312 calculate D2E/DX2 analytically ! ! D115 D(11,14,15,1) -27.4048 calculate D2E/DX2 analytically ! ! D116 D(11,14,15,2) -0.3529 calculate D2E/DX2 analytically ! ! D117 D(11,14,15,8) 0.0 calculate D2E/DX2 analytically ! ! D118 D(11,14,15,16) 105.8193 calculate D2E/DX2 analytically ! ! D119 D(11,14,15,19) -103.036 calculate D2E/DX2 analytically ! ! D120 D(13,14,15,1) -133.2241 calculate D2E/DX2 analytically ! ! D121 D(13,14,15,2) -106.1722 calculate D2E/DX2 analytically ! ! D122 D(13,14,15,8) -105.8193 calculate D2E/DX2 analytically ! ! D123 D(13,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D124 D(13,14,15,19) 151.1446 calculate D2E/DX2 analytically ! ! D125 D(18,14,15,1) 75.6312 calculate D2E/DX2 analytically ! ! D126 D(18,14,15,2) 102.6832 calculate D2E/DX2 analytically ! ! D127 D(18,14,15,8) 103.036 calculate D2E/DX2 analytically ! ! D128 D(18,14,15,16) -151.1446 calculate D2E/DX2 analytically ! ! D129 D(18,14,15,19) 0.0 calculate D2E/DX2 analytically ! ! D130 D(1,15,16,9) 15.7418 calculate D2E/DX2 analytically ! ! D131 D(1,15,16,17) 104.6076 calculate D2E/DX2 analytically ! ! D132 D(1,15,16,20) -75.5598 calculate D2E/DX2 analytically ! ! D133 D(2,15,16,9) 22.2446 calculate D2E/DX2 analytically ! ! D134 D(2,15,16,17) 111.1104 calculate D2E/DX2 analytically ! ! D135 D(2,15,16,20) -69.057 calculate D2E/DX2 analytically ! ! D136 D(8,15,16,9) 45.5681 calculate D2E/DX2 analytically ! ! D137 D(8,15,16,17) 134.4339 calculate D2E/DX2 analytically ! ! D138 D(8,15,16,20) -45.7334 calculate D2E/DX2 analytically ! ! D139 D(14,15,16,9) -89.4344 calculate D2E/DX2 analytically ! ! D140 D(14,15,16,17) -0.5685 calculate D2E/DX2 analytically ! ! D141 D(14,15,16,20) 179.2641 calculate D2E/DX2 analytically ! ! D142 D(19,15,16,9) 117.4907 calculate D2E/DX2 analytically ! ! D143 D(19,15,16,17) -153.6435 calculate D2E/DX2 analytically ! ! D144 D(19,15,16,20) 26.1892 calculate D2E/DX2 analytically ! ! D145 D(9,16,17,13) 92.7746 calculate D2E/DX2 analytically ! ! D146 D(15,16,17,13) 0.9242 calculate D2E/DX2 analytically ! ! D147 D(20,16,17,13) -178.9437 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 -2.312970 0.698072 -0.666289 2 6 0 -1.378535 1.355351 0.133149 3 6 0 -0.976113 0.761039 1.438616 4 6 0 -0.975956 -0.761042 1.438738 5 6 0 -1.378255 -1.355646 0.133366 6 6 0 -2.312826 -0.698688 -0.666177 7 1 0 -2.920081 1.254244 -1.394960 8 1 0 -1.219614 2.441185 0.029896 9 1 0 0.034055 1.146074 1.746390 10 1 0 0.034291 -1.145820 1.746574 11 1 0 -1.219111 -2.441464 0.030287 12 1 0 -2.919823 -1.255102 -1.394759 13 6 0 1.418124 -1.139707 -0.234131 14 6 0 0.286680 -0.705130 -1.097664 15 6 0 0.286535 0.704981 -1.097777 16 6 0 1.417888 1.139930 -0.234314 17 8 0 2.069205 0.000220 0.279413 18 1 0 -0.069945 -1.347136 -1.906598 19 1 0 -0.070223 1.346784 -1.906814 20 8 0 1.877994 2.218966 0.102863 21 8 0 1.878452 -2.218595 0.103219 22 1 0 -1.704335 -1.130604 2.214070 23 1 0 -1.704568 1.130575 2.213888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394376 0.000000 3 C 2.494349 1.489763 0.000000 4 C 2.889249 2.519077 1.522081 0.000000 5 C 2.393930 2.710997 2.519077 1.489763 0.000000 6 C 1.396760 2.393930 2.889249 2.494349 1.394376 7 H 1.099487 2.172948 3.471515 3.983823 3.394781 8 H 2.172220 1.102249 2.206054 3.506916 3.801552 9 H 3.395623 2.154473 1.124018 2.179877 3.294704 10 H 3.838161 3.294704 2.179877 1.124018 2.154473 11 H 3.396827 3.801552 3.506916 2.206054 1.102249 12 H 2.171135 3.394781 3.983823 3.471515 2.172948 13 C 4.181537 3.765834 3.484722 2.945080 2.828678 14 C 2.985505 2.921202 3.190143 2.833851 2.170395 15 C 2.635082 2.170395 2.833851 3.190143 2.921202 16 C 3.781685 2.828678 2.945080 3.484722 3.765834 17 O 4.537048 3.707382 3.346125 3.346125 3.707382 18 H 3.279086 3.629932 4.056599 3.515058 2.423469 19 H 2.643793 2.423469 3.515058 4.056599 3.629932 20 O 4.524256 3.369233 3.472134 4.337054 4.835488 21 O 5.164020 4.835488 4.337054 3.472134 3.369233 22 H 3.465683 3.258274 2.170241 1.126166 2.118089 23 H 2.975338 2.118089 1.126166 2.170241 3.258274 6 7 8 9 10 6 C 0.000000 7 H 2.171135 0.000000 8 H 3.396827 2.516074 0.000000 9 H 3.838161 4.313548 2.489046 0.000000 10 H 3.395623 4.935368 4.169636 2.291894 0.000000 11 H 2.172220 4.310787 4.882649 4.169636 2.489046 12 H 1.099487 2.509347 4.310787 4.935368 4.313548 13 C 3.781686 5.089062 4.455352 3.326095 2.416241 14 C 2.635082 3.769728 3.666008 3.402855 2.889221 15 C 2.985505 3.266863 2.560183 2.889221 3.402855 16 C 4.181537 4.492009 2.952879 2.416241 3.326095 17 O 4.537048 5.410090 4.103279 2.758050 2.758050 18 H 2.643793 3.892587 4.407167 4.423939 3.660199 19 H 3.279086 2.896938 2.503929 3.660199 4.423939 20 O 5.164020 5.118172 3.106426 2.693026 4.174064 21 O 4.524256 6.109916 5.596154 4.174064 2.693026 22 H 2.975338 4.493399 4.214646 2.902410 1.800445 23 H 3.465683 3.810059 2.592818 1.800445 2.902410 11 12 13 14 15 11 H 0.000000 12 H 2.516074 0.000000 13 C 2.952879 4.492009 0.000000 14 C 2.560183 3.266863 1.488190 0.000000 15 C 3.666008 3.769728 2.330075 1.410111 0.000000 16 C 4.455352 5.089061 2.279637 2.330075 1.488190 17 O 4.103279 5.410090 1.409634 2.360350 2.360350 18 H 2.503928 2.896938 2.248226 1.092578 2.234380 19 H 4.407167 3.892586 3.345994 2.234380 1.092578 20 O 5.596154 6.109916 3.406719 3.538910 2.503284 21 O 3.106426 5.118173 1.220535 2.503284 3.538910 22 H 2.592818 3.810059 3.967810 3.887512 4.277997 23 H 4.214646 4.493399 4.571453 4.277997 3.887512 16 17 18 19 20 16 C 0.000000 17 O 1.409634 0.000000 18 H 3.345994 3.342151 0.000000 19 H 2.248226 3.342151 2.693920 0.000000 20 O 1.220535 2.233958 4.533154 2.931732 0.000000 21 O 3.406719 2.233958 2.931732 4.533154 4.437561 22 H 4.571453 4.388765 4.438245 5.078331 5.339465 23 H 3.967810 4.388764 5.078331 4.438245 4.298345 21 22 23 21 O 0.000000 22 H 4.298346 0.000000 23 H 5.339465 2.261178 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.306619 0.698380 -0.663503 2 6 0 -1.370629 1.355499 0.134246 3 6 0 -0.965838 0.761040 1.438914 4 6 0 -0.965838 -0.761040 1.438914 5 6 0 -1.370629 -1.355499 0.134246 6 6 0 -2.306619 -0.698380 -0.663503 7 1 0 -2.915029 1.254673 -1.390997 8 1 0 -1.211789 2.441324 0.030784 9 1 0 0.044941 1.145947 1.744837 10 1 0 0.044941 -1.145947 1.744837 11 1 0 -1.211789 -2.441324 0.030784 12 1 0 -2.915029 -1.254673 -1.390997 13 6 0 1.425083 -1.139818 -0.238441 14 6 0 0.292078 -0.705055 -1.099831 15 6 0 0.292078 0.705055 -1.099831 16 6 0 1.425083 1.139818 -0.238441 17 8 0 2.077237 0.000000 0.273981 18 1 0 -0.066119 -1.346960 -1.908150 19 1 0 -0.066119 1.346960 -1.908150 20 8 0 1.885927 2.218781 0.097965 21 8 0 1.885927 -2.218781 0.097965 22 1 0 -1.692810 -1.130589 2.215571 23 1 0 -1.692810 1.130589 2.215571 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200791 0.8808645 0.6754190 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5605613400 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_exo_unfreeze_coordination_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) = -0.504198513877E-01 A.U. after 2 cycles Convg = 0.2220D-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=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.70D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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 -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148966 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080715 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151514 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151514 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080715 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148966 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.859923 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861887 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892504 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892504 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.677298 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.205188 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205188 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677298 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264536 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829378 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.829378 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263258 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263258 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.897100 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.897100 Mulliken atomic charges: 1 1 C -0.148966 2 C -0.080715 3 C -0.151514 4 C -0.151514 5 C -0.080715 6 C -0.148966 7 H 0.140077 8 H 0.138113 9 H 0.107496 10 H 0.107496 11 H 0.138113 12 H 0.140077 13 C 0.322702 14 C -0.205188 15 C -0.205188 16 C 0.322702 17 O -0.264536 18 H 0.170622 19 H 0.170622 20 O -0.263258 21 O -0.263258 22 H 0.102900 23 H 0.102900 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008889 2 C 0.057398 3 C 0.058882 4 C 0.058882 5 C 0.057398 6 C -0.008889 13 C 0.322702 14 C -0.034567 15 C -0.034566 16 C 0.322702 17 O -0.264536 20 O -0.263258 21 O -0.263258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.157085 2 C -0.119443 3 C -0.063176 4 C -0.063176 5 C -0.119442 6 C -0.157085 7 H 0.140653 8 H 0.098365 9 H 0.057113 10 H 0.057113 11 H 0.098365 12 H 0.140653 13 C 1.154993 14 C -0.136069 15 C -0.136068 16 C 1.154993 17 O -0.819597 18 H 0.094450 19 H 0.094450 20 O -0.718154 21 O -0.718154 22 H 0.058142 23 H 0.058142 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016432 2 C -0.021078 3 C 0.052079 4 C 0.052079 5 C -0.021078 6 C -0.016432 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 1.154993 14 C -0.041619 15 C -0.041618 16 C 1.154993 17 O -0.819597 18 H 0.000000 19 H 0.000000 20 O -0.718154 21 O -0.718154 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= 0.0000 Z= -1.7787 Tot= 5.5639 N-N= 4.705605613400D+02 E-N=-8.432725896971D+02 KE=-4.715048551861D+01 Exact polarizability: 112.808 0.000 122.737 7.070 0.000 70.265 Approx polarizability: 87.613 0.000 117.866 8.108 0.000 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1933 -1.4111 -1.3201 -0.0047 0.2250 1.0544 Low frequencies --- 2.1701 60.8548 123.8670 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1933 60.8548 123.8670 Red. masses -- 7.0435 4.4894 7.1642 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8955 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 2 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 3 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 4 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 5 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 6 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 7 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 8 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 9 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 10 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 11 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 12 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 13 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 14 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 15 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 16 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 17 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 18 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 19 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 20 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 21 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 22 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 23 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 4 5 6 A A A Frequencies -- 139.2147 167.4988 218.9232 Red. masses -- 8.3667 14.3973 4.4335 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1511 0.3660 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 3 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 4 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 6 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 7 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 9 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 10 1 0.24 -0.01 -0.05 0.10 0.00 0.00 -0.22 -0.20 0.16 11 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 12 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 13 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 14 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 15 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 0.10 0.00 16 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 17 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 18 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 19 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 20 8 -0.29 0.01 0.19 0.14 0.00 -0.29 0.04 0.05 0.08 21 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 22 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.18 0.11 23 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.18 -0.11 7 8 9 A A A Frequencies -- 234.7606 257.8343 359.4501 Red. masses -- 3.8325 1.9110 3.0031 Frc consts -- 0.1244 0.0749 0.2286 IR Inten -- 3.3483 0.1318 2.8088 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 2 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 3 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 4 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 5 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 6 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 7 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 8 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 9 1 -0.15 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 10 1 -0.15 0.01 0.27 -0.27 -0.11 0.28 -0.20 0.00 0.24 11 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 12 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 13 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 14 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 15 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 16 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 17 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 18 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 19 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 20 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 21 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 22 1 -0.23 -0.01 0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 23 1 -0.23 0.01 0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 10 11 12 A A A Frequencies -- 390.6282 446.5991 500.8202 Red. masses -- 11.0336 7.0440 2.1240 Frc consts -- 0.9920 0.8278 0.3139 IR Inten -- 19.5837 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.06 0.04 0.00 -0.06 -0.13 0.02 0.13 2 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 0.08 -0.03 -0.07 3 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 -0.02 0.00 -0.02 4 6 -0.03 0.00 -0.02 0.05 -0.07 0.00 0.02 0.00 0.02 5 6 0.04 0.01 -0.05 0.10 0.01 -0.05 -0.08 -0.03 0.07 6 6 -0.06 0.00 0.06 -0.04 0.00 0.06 0.13 0.02 -0.13 7 1 -0.15 0.00 0.13 0.14 -0.04 -0.18 -0.42 0.06 0.40 8 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 0.10 -0.03 -0.08 9 1 -0.06 0.01 0.05 -0.05 -0.03 -0.05 -0.08 0.04 0.11 10 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 0.08 0.04 -0.11 11 1 0.12 0.03 -0.10 0.02 -0.01 -0.05 -0.10 -0.03 0.08 12 1 -0.15 0.00 0.13 -0.14 -0.04 0.18 0.42 0.06 -0.40 13 6 0.13 0.01 0.12 -0.14 0.07 0.26 -0.01 0.02 0.04 14 6 0.16 0.02 0.10 -0.21 -0.02 0.29 0.00 -0.01 0.04 15 6 0.16 -0.02 0.10 0.21 -0.02 -0.29 0.00 -0.01 -0.04 16 6 0.13 -0.01 0.12 0.14 0.07 -0.26 0.01 0.02 -0.04 17 8 0.24 0.00 0.16 0.00 0.06 0.00 0.00 0.02 0.00 18 1 0.20 -0.02 0.12 -0.10 -0.17 0.34 -0.02 -0.07 0.09 19 1 0.20 0.02 0.12 0.10 -0.17 -0.34 0.02 -0.07 -0.09 20 8 -0.31 0.28 -0.25 0.02 -0.01 0.15 0.02 -0.01 0.03 21 8 -0.31 -0.28 -0.25 -0.02 -0.01 -0.15 -0.02 -0.01 -0.03 22 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 0.17 -0.01 0.16 23 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 -0.17 -0.01 -0.16 13 14 15 A A A Frequencies -- 554.9208 581.9277 601.5121 Red. masses -- 6.2301 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4599 0.4703 1.3394 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16 2 6 0.01 0.00 0.03 0.10 -0.07 0.12 0.03 0.31 -0.04 3 6 0.02 0.05 0.05 0.05 0.21 0.21 -0.05 0.03 -0.18 4 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 -0.05 -0.03 -0.18 5 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 0.03 -0.31 -0.04 6 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 0.14 -0.02 0.16 7 1 0.15 0.00 -0.08 0.19 -0.03 0.21 -0.03 -0.19 0.13 8 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 0.03 0.30 -0.06 9 1 0.03 0.02 0.04 0.02 0.19 0.32 -0.12 -0.02 0.08 10 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08 11 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06 12 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13 13 6 0.23 0.13 0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09 14 6 0.19 -0.14 0.01 -0.06 0.01 0.02 -0.04 0.01 0.04 15 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 -0.04 -0.01 0.04 16 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 -0.09 0.00 0.09 17 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07 18 1 0.35 -0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 0.04 19 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 0.04 20 8 0.18 -0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 -0.02 21 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 0.02 0.01 -0.02 22 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 -0.22 0.13 -0.24 23 1 0.05 0.05 0.07 -0.01 0.14 0.19 -0.22 -0.13 -0.24 16 17 18 A A A Frequencies -- 674.2424 698.0952 734.5361 Red. masses -- 6.7830 12.1762 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2672 0.8738 4.8198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 -0.02 3 6 0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 4 6 0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 5 6 0.02 0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 0.02 6 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 7 1 0.07 0.06 -0.07 -0.02 0.01 0.01 0.03 0.00 -0.03 8 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 -0.12 0.04 0.10 9 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 10 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 11 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 0.12 0.04 -0.10 12 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 -0.03 0.00 0.03 13 6 -0.27 0.03 0.33 -0.05 -0.39 0.04 -0.09 -0.06 0.30 14 6 0.05 0.03 -0.09 0.11 -0.03 0.05 0.23 0.20 -0.07 15 6 0.05 -0.03 -0.09 0.11 0.03 0.05 -0.23 0.20 0.07 16 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 0.09 -0.06 -0.30 17 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 -0.03 0.00 18 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 0.42 0.22 -0.16 19 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 -0.42 0.22 0.16 20 8 0.05 -0.05 -0.08 0.13 0.37 0.07 -0.09 -0.11 0.02 21 8 0.05 0.05 -0.08 0.13 -0.37 0.07 0.09 -0.11 -0.02 22 1 -0.05 0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 23 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 19 20 21 A A A Frequencies -- 771.5546 802.3418 819.7736 Red. masses -- 5.8259 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5755 72.0888 0.3780 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 2 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 3 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 4 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 5 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 6 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 7 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 8 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 9 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 10 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 11 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 12 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 13 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 14 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 15 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 16 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 17 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 18 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 19 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 20 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 23 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 22 23 24 A A A Frequencies -- 877.5846 891.9306 971.0805 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2852 13.6385 1.0186 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 2 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 3 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 4 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 5 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 6 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 7 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 8 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 9 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 10 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 11 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 12 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 13 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 14 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 15 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 16 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 19 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 20 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 23 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 25 26 27 A A A Frequencies -- 976.7600 984.8494 996.8593 Red. masses -- 1.3221 1.4603 2.0541 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7323 0.1073 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 2 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 3 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 4 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 5 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 6 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 7 1 -0.20 0.00 0.14 -0.41 0.04 0.39 -0.02 -0.11 0.11 8 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 9 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 10 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 11 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 12 1 -0.20 0.00 0.14 0.41 0.04 -0.39 0.02 -0.11 -0.11 13 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 14 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 15 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 16 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 17 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 19 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 20 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 23 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 28 29 30 A A A Frequencies -- 1059.1427 1063.8562 1068.9952 Red. masses -- 1.6383 2.0732 2.1180 Frc consts -- 1.0828 1.3825 1.4260 IR Inten -- 0.0560 1.9137 19.0306 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 2 6 0.06 -0.03 -0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 3 6 -0.13 0.00 -0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 4 6 0.13 0.00 0.02 0.03 -0.14 0.12 0.03 0.00 0.02 5 6 -0.06 -0.03 0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 6 6 -0.02 0.00 -0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 7 1 0.13 0.15 0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 8 1 -0.17 0.03 0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 9 1 -0.01 0.11 -0.45 0.01 0.18 0.08 -0.01 0.07 -0.14 10 1 0.01 0.11 0.45 0.01 -0.18 0.08 0.01 0.07 0.14 11 1 0.17 0.03 -0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 12 1 -0.13 0.15 -0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 13 6 0.00 0.00 -0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 14 6 0.00 0.00 0.04 -0.01 -0.01 -0.03 -0.08 -0.03 -0.08 15 6 0.00 0.00 -0.04 -0.01 0.01 -0.03 0.08 -0.03 0.08 16 6 0.00 0.00 0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 17 8 0.00 -0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 18 1 0.22 -0.03 -0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 19 1 -0.22 -0.03 0.04 -0.12 0.17 0.15 0.46 0.38 0.23 20 8 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 21 8 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 22 1 -0.21 0.04 -0.24 0.04 -0.18 0.08 -0.03 0.03 -0.02 23 1 0.21 0.04 0.24 0.04 0.18 0.08 0.03 0.03 0.02 31 32 33 A A A Frequencies -- 1095.9806 1099.5862 1101.8409 Red. masses -- 1.1732 5.1430 1.6995 Frc consts -- 0.8303 3.6637 1.2156 IR Inten -- 3.2125 2.8592 9.3834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 2 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 3 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 0.01 -0.10 4 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 5 6 0.01 0.01 -0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 6 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 7 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 0.15 0.36 0.20 8 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 9 1 0.02 -0.03 0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 10 1 0.02 0.03 0.03 0.01 0.00 0.01 0.07 0.26 0.12 11 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 12 1 0.01 0.00 -0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 13 6 -0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 14 6 0.05 0.03 0.03 0.23 0.01 0.20 0.04 0.02 -0.01 15 6 0.05 -0.03 0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 16 6 -0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 17 8 0.02 0.00 0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 18 1 -0.32 0.56 -0.22 0.36 -0.22 0.33 -0.11 -0.09 0.14 19 1 -0.32 -0.56 -0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 20 8 -0.01 -0.03 -0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 21 8 -0.01 0.03 -0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 22 1 -0.01 -0.11 -0.04 0.00 -0.10 -0.04 0.12 0.17 0.27 23 1 -0.01 0.11 -0.04 0.00 0.10 -0.04 -0.12 0.17 -0.27 34 35 36 A A A Frequencies -- 1160.6180 1167.5002 1182.3578 Red. masses -- 1.1602 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3472 3.2308 0.6744 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.00 0.01 0.00 0.04 -0.02 0.03 2 6 0.03 -0.03 -0.01 0.01 0.00 -0.01 -0.02 -0.04 0.04 3 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 -0.01 0.02 -0.05 4 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 -0.02 -0.05 5 6 0.03 0.03 -0.01 -0.01 0.00 0.01 -0.02 0.04 0.04 6 6 0.03 0.03 0.03 0.00 0.01 0.00 0.04 0.02 0.03 7 1 0.03 -0.01 0.04 0.01 0.03 0.01 0.21 0.41 0.22 8 1 -0.12 -0.02 -0.08 -0.06 0.00 -0.12 -0.20 -0.05 -0.38 9 1 -0.09 0.35 -0.30 -0.07 0.41 -0.08 0.02 -0.08 -0.01 10 1 -0.09 -0.35 -0.30 0.07 0.41 0.08 0.02 0.08 -0.01 11 1 -0.12 0.02 -0.08 0.06 0.00 0.12 -0.20 0.05 -0.38 12 1 0.03 0.01 0.04 -0.01 0.03 -0.01 0.21 -0.41 0.22 13 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 15 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 18 1 -0.09 0.03 0.01 0.02 0.00 -0.01 0.08 -0.03 -0.02 19 1 -0.09 -0.03 0.01 -0.02 0.00 0.01 0.08 0.03 -0.02 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 0.09 0.38 0.29 -0.01 -0.51 -0.17 -0.05 -0.10 -0.12 23 1 0.09 -0.38 0.29 0.01 -0.51 0.17 -0.05 0.10 -0.12 37 38 39 A A A Frequencies -- 1198.6998 1203.0923 1208.2667 Red. masses -- 1.4778 1.5013 2.0267 Frc consts -- 1.2511 1.2803 1.7433 IR Inten -- 92.0916 0.8586 162.6559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 3 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 4 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 5 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 6 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 7 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.26 0.09 8 1 0.31 0.01 0.47 0.11 0.10 0.22 -0.25 -0.01 -0.42 9 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 10 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 11 1 -0.31 0.01 -0.47 0.11 -0.10 0.22 0.25 -0.01 0.42 12 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.26 -0.09 13 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 14 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 15 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 16 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 17 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 18 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.11 19 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 20 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 21 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 22 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 23 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 40 41 42 A A A Frequencies -- 1242.7586 1303.9943 1335.8898 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2018 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 2 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 3 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 4 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 5 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 6 6 -0.02 0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 0.02 7 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 8 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 0.31 9 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 10 1 0.06 0.40 0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 11 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 12 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 13 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 14 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 -0.01 0.00 -0.01 15 6 0.01 0.01 0.00 0.17 0.09 0.16 0.01 0.00 0.01 16 6 0.00 0.00 0.00 -0.07 0.03 -0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 -0.05 0.00 0.02 0.21 -0.57 0.21 0.02 -0.03 0.00 19 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 -0.02 -0.03 0.00 20 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 22 1 0.07 0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 23 1 0.07 -0.36 0.22 0.02 0.03 0.00 0.02 -0.22 0.12 43 44 45 A A A Frequencies -- 1391.5399 1401.5409 1409.4237 Red. masses -- 8.1497 1.1166 3.5019 Frc consts -- 9.2979 1.2923 4.0986 IR Inten -- 220.4128 5.3843 1.5326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 0.01 2 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 -0.01 -0.09 0.04 3 6 0.00 -0.02 -0.01 0.01 0.06 0.03 -0.03 0.29 -0.12 4 6 0.00 0.02 -0.01 -0.01 0.06 -0.03 -0.03 -0.29 -0.12 5 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 0.09 0.04 6 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 0.01 7 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 -0.04 -0.11 0.01 8 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 0.14 -0.07 0.35 9 1 -0.06 0.04 0.13 0.23 -0.24 -0.39 0.05 -0.27 0.27 10 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 0.05 0.27 0.27 11 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 0.14 0.07 0.35 12 1 0.00 0.00 0.02 0.03 -0.06 0.02 -0.04 0.11 0.01 13 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 0.25 -0.20 0.00 -0.01 0.00 0.01 0.01 -0.02 19 1 -0.23 -0.25 -0.20 0.00 -0.01 0.00 0.01 -0.01 -0.02 20 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.10 -0.08 0.05 0.35 -0.25 0.19 0.07 0.19 0.19 23 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 0.07 -0.19 0.19 46 47 48 A A A Frequencies -- 1415.1973 1442.3964 1470.7319 Red. masses -- 1.1212 2.2877 6.0532 Frc consts -- 1.3230 2.8042 7.7144 IR Inten -- 3.2347 2.8755 95.6575 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.03 0.05 0.02 0.07 0.15 0.06 2 6 0.00 -0.01 0.00 0.02 -0.08 0.08 -0.02 -0.06 -0.18 3 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 4 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 -0.01 0.06 5 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 -0.02 0.06 -0.18 6 6 0.01 0.01 0.01 -0.03 0.05 -0.02 0.07 -0.15 0.06 7 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 -0.01 0.06 0.06 8 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 -0.13 -0.01 0.11 9 1 -0.23 0.24 0.40 -0.02 -0.33 0.32 0.02 -0.11 0.08 10 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 0.02 0.11 0.08 11 1 0.00 0.01 -0.01 0.05 -0.07 0.02 -0.13 0.01 0.11 12 1 0.01 0.00 0.01 0.11 -0.23 0.07 -0.01 -0.06 0.06 13 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 16 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 17 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.02 -0.01 0.01 -0.02 0.00 0.01 0.37 0.07 0.07 19 1 0.02 0.01 0.01 0.02 0.00 -0.01 0.37 -0.07 0.07 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 22 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 0.04 0.19 0.17 23 1 0.35 0.25 0.19 0.15 -0.28 0.23 0.04 -0.19 0.17 49 50 51 A A A Frequencies -- 1544.1339 1665.6964 1691.7640 Red. masses -- 4.5786 9.5868 8.3909 Frc consts -- 6.4320 15.6716 14.1494 IR Inten -- 1.9071 14.3372 17.1335 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.23 -0.08 0.14 0.44 0.12 0.25 0.19 0.23 2 6 0.17 0.01 0.22 -0.11 -0.12 -0.16 -0.26 -0.13 -0.31 3 6 -0.03 0.03 -0.08 0.00 0.02 0.03 0.03 -0.01 0.08 4 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 -0.01 -0.08 5 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 0.26 -0.13 0.31 6 6 -0.09 -0.23 -0.08 0.14 -0.44 0.12 -0.25 0.19 -0.23 7 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 -0.02 -0.31 0.03 8 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 0.04 -0.15 0.13 9 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 -0.01 -0.05 0.15 10 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 0.01 -0.05 -0.15 11 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 -0.04 -0.15 -0.13 12 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 0.02 -0.31 -0.03 13 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 14 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 0.01 0.00 -0.01 15 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 0.01 0.00 0.00 19 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 22 1 0.00 -0.08 -0.05 0.04 0.08 0.08 -0.03 -0.01 -0.04 23 1 0.00 0.08 -0.05 0.04 -0.08 0.08 0.03 -0.01 0.04 52 53 54 A A A Frequencies -- 2098.6477 2176.0252 2980.7305 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3482 202.3304 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 9 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.40 0.16 0.14 10 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14 11 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 14 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 15 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 16 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 19 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 20 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 21 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 -0.18 0.38 23 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 -0.18 -0.38 55 56 57 A A A Frequencies -- 3003.4054 3071.9412 3073.1781 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0990 11.7114 4.7067 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 0.06 0.00 -0.02 -0.02 -0.02 -0.03 0.01 0.03 0.03 4 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 -0.49 -0.18 -0.13 10 1 -0.38 0.16 -0.14 0.50 -0.18 0.14 0.49 -0.18 0.13 11 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 -0.31 -0.14 0.31 23 1 -0.34 0.19 0.39 -0.30 0.13 0.30 0.31 -0.14 -0.31 58 59 60 A A A Frequencies -- 3165.2083 3166.3757 3186.6601 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6935 4.6756 32.5313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.03 -0.04 2 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 0.01 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 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 7 1 0.06 -0.06 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 8 1 0.10 0.69 -0.07 0.10 0.68 -0.07 -0.02 -0.11 0.01 9 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.10 0.69 0.07 0.10 -0.68 -0.07 0.02 -0.11 -0.01 12 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 -0.39 -0.35 -0.46 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 19 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 -- 3196.8603 3224.5033 3230.5992 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2445 46.3273 82.8254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 8 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 12 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 15 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 -0.02 0.24 0.41 0.52 0.23 0.41 0.52 19 1 -0.01 0.02 -0.02 -0.24 0.41 -0.52 0.23 -0.41 0.52 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 21 has atomic number 8 and mass 15.99491 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 -- 1479.200132048.829602672.03218 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.6 (Joules/Mol) 116.27788 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.30 240.99 314.98 (Kelvin) 337.77 370.97 517.17 562.03 642.56 720.57 798.41 837.26 865.44 970.08 1004.40 1056.83 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.98 1434.26 1523.87 1530.65 1538.04 1576.87 1582.06 1585.30 1669.87 1679.77 1701.15 1724.66 1730.98 1738.42 1788.05 1876.15 1922.05 2002.11 2016.50 2027.84 2036.15 2075.28 2116.05 2221.66 2396.56 2434.07 3019.48 3130.81 4288.60 4321.23 4419.83 4421.61 4554.02 4555.70 4584.89 4599.56 4639.34 4648.11 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165088D-68 -68.782286 -158.377066 Total V=0 0.281765D+17 16.449888 37.877266 Vib (Bot) 0.173526D-82 -82.760635 -190.563404 Vib (Bot) 1 0.339303D+01 0.530588 1.221724 Vib (Bot) 2 0.164831D+01 0.217040 0.499753 Vib (Bot) 3 0.146090D+01 0.164620 0.379052 Vib (Bot) 4 0.120412D+01 0.080671 0.185752 Vib (Bot) 5 0.903937D+00 -0.043862 -0.100995 Vib (Bot) 6 0.837213D+00 -0.077164 -0.177677 Vib (Bot) 7 0.754119D+00 -0.122560 -0.282204 Vib (Bot) 8 0.510106D+00 -0.292339 -0.673136 Vib (Bot) 9 0.459389D+00 -0.337819 -0.777858 Vib (Bot) 10 0.385043D+00 -0.414491 -0.954401 Vib (Bot) 11 0.327929D+00 -0.484220 -1.114958 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267750 Vib (Bot) 13 0.261352D+00 -0.582774 -1.341888 Vib (Bot) 14 0.247854D+00 -0.605803 -1.394913 Vib (V=0) 0.296168D+03 2.471538 5.690927 Vib (V=0) 1 0.392967D+01 0.594356 1.368556 Vib (V=0) 2 0.222248D+01 0.346838 0.798624 Vib (V=0) 3 0.204409D+01 0.310501 0.714955 Vib (V=0) 4 0.180381D+01 0.256190 0.589900 Vib (V=0) 5 0.153301D+01 0.185544 0.427231 Vib (V=0) 6 0.147515D+01 0.168837 0.388763 Vib (V=0) 7 0.140482D+01 0.147620 0.339908 Vib (V=0) 8 0.121429D+01 0.084322 0.194159 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053492 0.123170 Vib (V=0) 11 0.109794D+01 0.040580 0.093440 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106419D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008034 13.834009 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000159 0.000000161 -0.000000032 2 6 0.000000161 0.000000106 -0.000000233 3 6 0.000000015 0.000000021 0.000000022 4 6 0.000000021 -0.000000014 0.000000017 5 6 0.000000136 -0.000000109 -0.000000216 6 6 -0.000000161 -0.000000166 -0.000000034 7 1 -0.000000020 0.000000000 0.000000018 8 1 -0.000000053 0.000000018 0.000000057 9 1 0.000000003 -0.000000014 0.000000003 10 1 0.000000004 0.000000013 0.000000004 11 1 -0.000000048 -0.000000018 0.000000048 12 1 -0.000000017 0.000000000 0.000000023 13 6 0.000000140 -0.000000050 -0.000000002 14 6 -0.000000073 -0.000000183 0.000000101 15 6 -0.000000084 0.000000179 0.000000062 16 6 0.000000179 0.000000042 0.000000014 17 8 0.000000047 0.000000008 0.000000080 18 1 -0.000000052 -0.000000011 0.000000043 19 1 -0.000000055 0.000000015 0.000000047 20 8 0.000000004 0.000000004 -0.000000006 21 8 0.000000006 0.000000002 -0.000000009 22 1 0.000000003 -0.000000016 -0.000000005 23 1 0.000000005 0.000000012 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000233 RMS 0.000000082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000213 RMS 0.000000032 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 --- -0.03664 0.00072 0.00215 0.00459 0.00479 Eigenvalues --- 0.00615 0.00807 0.00829 0.00835 0.00927 Eigenvalues --- 0.01009 0.01220 0.01307 0.01403 0.01593 Eigenvalues --- 0.01600 0.01705 0.01932 0.01932 0.02088 Eigenvalues --- 0.02343 0.02684 0.02886 0.03139 0.03232 Eigenvalues --- 0.03383 0.03578 0.03969 0.04060 0.05273 Eigenvalues --- 0.05496 0.05908 0.05933 0.06353 0.07892 Eigenvalues --- 0.09310 0.10107 0.10679 0.11247 0.15768 Eigenvalues --- 0.23704 0.24757 0.25253 0.26428 0.27600 Eigenvalues --- 0.27923 0.29920 0.30102 0.30718 0.31582 Eigenvalues --- 0.33570 0.33977 0.34314 0.35926 0.36234 Eigenvalues --- 0.36590 0.36952 0.43369 0.45273 0.52355 Eigenvalues --- 0.64308 1.17145 1.17929 Eigenvectors required to have negative eigenvalues: R17 R7 R24 R21 R18 1 -0.36931 -0.36931 -0.21941 -0.21941 -0.18049 R8 R20 R4 D128 D124 1 -0.18049 -0.13798 -0.13798 0.12564 -0.12564 Angle between quadratic step and forces= 65.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000126 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 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R2 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 4.97958 0.00000 0.00000 0.00000 0.00000 4.97959 R5 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R8 4.57969 0.00000 0.00000 0.00000 0.00000 4.57969 R9 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R10 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R11 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R12 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R13 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R14 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R15 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R16 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R17 4.10145 0.00000 0.00000 0.00000 0.00000 4.10145 R18 4.57969 0.00000 0.00000 0.00000 0.00000 4.57969 R19 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R20 4.97958 0.00000 0.00000 0.00000 0.00000 4.97959 R21 4.83804 0.00000 0.00000 0.00000 0.00000 4.83805 R22 4.56603 0.00000 0.00000 0.00000 0.00000 4.56603 R23 4.56603 0.00000 0.00000 0.00000 0.00000 4.56603 R24 4.83804 0.00000 0.00000 0.00000 0.00000 4.83805 R25 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R26 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R27 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R28 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R29 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R30 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R31 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R32 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R33 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A3 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0.00000 0.00000 0.00000 1.92416 A23 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A24 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A25 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A26 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A27 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A28 2.20233 0.00000 0.00000 0.00000 0.00000 2.20233 A29 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A30 1.44800 0.00000 0.00000 0.00000 0.00000 1.44800 A31 1.41699 0.00000 0.00000 0.00000 0.00000 1.41699 A32 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A33 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A34 1.57333 0.00000 0.00000 0.00000 0.00000 1.57333 A35 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A36 2.02069 0.00000 0.00000 0.00000 0.00000 2.02070 A37 1.86438 0.00000 0.00000 0.00000 0.00000 1.86438 A38 1.86438 0.00000 0.00000 0.00000 0.00000 1.86438 A39 1.61178 0.00000 0.00000 0.00000 0.00000 1.61178 A40 1.53872 0.00000 0.00000 0.00000 0.00000 1.53872 A41 1.55799 0.00000 0.00000 0.00000 0.00000 1.55799 A42 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A43 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A44 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A45 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A46 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A47 0.86229 0.00000 0.00000 0.00000 0.00000 0.86229 A48 2.28593 0.00000 0.00000 0.00000 0.00000 2.28593 A49 1.56826 0.00000 0.00000 0.00000 0.00000 1.56826 A50 1.37012 0.00000 0.00000 0.00000 0.00000 1.37012 A51 1.56427 0.00000 0.00000 0.00000 0.00000 1.56427 A52 2.31608 0.00000 0.00000 0.00000 0.00000 2.31608 A53 1.30332 0.00000 0.00000 0.00000 0.00000 1.30331 A54 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A55 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A56 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A57 0.86229 0.00000 0.00000 0.00000 0.00000 0.86229 A58 1.56826 0.00000 0.00000 0.00000 0.00000 1.56826 A59 2.28593 0.00000 0.00000 0.00000 0.00000 2.28593 A60 1.37012 0.00000 0.00000 0.00000 0.00000 1.37012 A61 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A62 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A63 2.31608 0.00000 0.00000 0.00000 0.00000 2.31608 A64 1.56427 0.00000 0.00000 0.00000 0.00000 1.56427 A65 1.30332 0.00000 0.00000 0.00000 0.00000 1.30332 A66 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A67 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A68 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A69 1.61178 0.00000 0.00000 0.00000 0.00000 1.61178 A70 1.53872 0.00000 0.00000 0.00000 0.00000 1.53872 A71 1.55799 0.00000 0.00000 0.00000 0.00000 1.55799 A72 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A73 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A74 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A75 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 D1 -0.59968 0.00000 0.00000 0.00000 0.00000 -0.59968 D2 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 D3 1.63276 0.00000 0.00000 0.00000 0.00000 1.63276 D4 2.71104 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.04546 D81 0.07006 0.00000 0.00000 0.00000 0.00000 0.07006 D82 -1.83231 0.00000 0.00000 0.00000 0.00000 -1.83231 D83 2.42381 0.00000 0.00000 0.00000 0.00000 2.42381 D84 -0.07006 0.00000 0.00000 0.00000 0.00000 -0.07006 D85 1.83231 0.00000 0.00000 0.00000 0.00000 1.83231 D86 -2.42381 0.00000 0.00000 0.00000 0.00000 -2.42381 D87 -0.38824 0.00000 0.00000 0.00000 0.00000 -0.38824 D88 -0.27475 0.00000 0.00000 0.00000 0.00000 -0.27475 D89 -0.79531 0.00000 0.00000 0.00000 0.00000 -0.79531 D90 1.56092 0.00000 0.00000 0.00000 0.00000 1.56092 D91 -2.05060 0.00000 0.00000 0.00000 0.00000 -2.05060 D92 -1.93924 0.00000 0.00000 0.00000 0.00000 -1.93924 D93 -1.82575 0.00000 0.00000 0.00000 0.00000 -1.82575 D94 -2.34631 0.00000 0.00000 0.00000 0.00000 -2.34632 D95 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D96 2.68158 0.00000 0.00000 0.00000 0.00000 2.68159 D97 1.20527 0.00000 0.00000 0.00000 0.00000 1.20527 D98 1.31877 0.00000 0.00000 0.00000 0.00000 1.31877 D99 0.79820 0.00000 0.00000 0.00000 0.00000 0.79820 D100 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D101 -0.45709 0.00000 0.00000 0.00000 0.00000 -0.45709 D102 -1.61922 0.00000 0.00000 0.00000 0.00000 -1.61922 D103 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D104 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 D105 -0.47215 0.00000 0.00000 0.00000 0.00000 -0.47214 D106 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D107 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D108 1.85305 0.00000 0.00000 0.00000 0.00000 1.85306 D109 -1.79216 0.00000 0.00000 0.00000 0.00000 -1.79216 D110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D111 0.47215 0.00000 0.00000 0.00000 0.00000 0.47214 D112 0.47830 0.00000 0.00000 0.00000 0.00000 0.47830 D113 2.32520 0.00000 0.00000 0.00000 0.00000 2.32520 D114 -1.32001 0.00000 0.00000 0.00000 0.00000 -1.32001 D115 -0.47830 0.00000 0.00000 0.00000 0.00000 -0.47830 D116 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D117 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D118 1.84690 0.00000 0.00000 0.00000 0.00000 1.84690 D119 -1.79832 0.00000 0.00000 0.00000 0.00000 -1.79831 D120 -2.32520 0.00000 0.00000 0.00000 0.00000 -2.32520 D121 -1.85305 0.00000 0.00000 0.00000 0.00000 -1.85306 D122 -1.84690 0.00000 0.00000 0.00000 0.00000 -1.84690 D123 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D124 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 D125 1.32001 0.00000 0.00000 0.00000 0.00000 1.32001 D126 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 D127 1.79832 0.00000 0.00000 0.00000 0.00000 1.79831 D128 -2.63797 0.00000 0.00000 0.00000 0.00000 -2.63797 D129 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D130 0.27475 0.00000 0.00000 0.00000 0.00000 0.27475 D131 1.82575 0.00000 0.00000 0.00000 0.00000 1.82575 D132 -1.31877 0.00000 0.00000 0.00000 0.00000 -1.31877 D133 0.38824 0.00000 0.00000 0.00000 0.00000 0.38824 D134 1.93924 0.00000 0.00000 0.00000 0.00000 1.93924 D135 -1.20527 0.00000 0.00000 0.00000 0.00000 -1.20527 D136 0.79531 0.00000 0.00000 0.00000 0.00000 0.79531 D137 2.34631 0.00000 0.00000 0.00000 0.00000 2.34632 D138 -0.79820 0.00000 0.00000 0.00000 0.00000 -0.79820 D139 -1.56092 0.00000 0.00000 0.00000 0.00000 -1.56092 D140 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D141 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D142 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 D143 -2.68158 0.00000 0.00000 0.00000 0.00000 -2.68159 D144 0.45709 0.00000 0.00000 0.00000 0.00000 0.45709 D145 1.61922 0.00000 0.00000 0.00000 0.00000 1.61922 D146 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D147 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000006 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-2.173869D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0995 -DE/DX = 0.0 ! ! R4 R(1,15) 2.6351 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4898 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,15) 2.1704 -DE/DX = 0.0 ! ! R8 R(2,19) 2.4235 -DE/DX = 0.0 ! ! R9 R(3,4) 1.5221 -DE/DX = 0.0 ! ! R10 R(3,9) 1.124 -DE/DX = 0.0 ! ! R11 R(3,23) 1.1262 -DE/DX = 0.0 ! ! R12 R(4,5) 1.4898 -DE/DX = 0.0 ! ! R13 R(4,10) 1.124 -DE/DX = 0.0 ! ! R14 R(4,22) 1.1262 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3944 -DE/DX = 0.0 ! ! R16 R(5,11) 1.1022 -DE/DX = 0.0 ! ! R17 R(5,14) 2.1704 -DE/DX = 0.0 ! ! R18 R(5,18) 2.4235 -DE/DX = 0.0 ! ! R19 R(6,12) 1.0995 -DE/DX = 0.0 ! ! R20 R(6,14) 2.6351 -DE/DX = 0.0 ! ! R21 R(8,15) 2.5602 -DE/DX = 0.0 ! ! R22 R(9,16) 2.4162 -DE/DX = 0.0 ! ! R23 R(10,13) 2.4162 -DE/DX = 0.0 ! ! R24 R(11,14) 2.5602 -DE/DX = 0.0 ! ! R25 R(13,14) 1.4882 -DE/DX = 0.0 ! ! R26 R(13,17) 1.4096 -DE/DX = 0.0 ! ! R27 R(13,21) 1.2205 -DE/DX = 0.0 ! ! R28 R(14,15) 1.4101 -DE/DX = 0.0 ! ! R29 R(14,18) 1.0926 -DE/DX = 0.0 ! ! R30 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R31 R(15,19) 1.0926 -DE/DX = 0.0 ! ! R32 R(16,17) 1.4096 -DE/DX = 0.0 ! ! R33 R(16,20) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1163 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.7678 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.3949 -DE/DX = 0.0 ! ! A4 A(6,1,15) 90.1451 -DE/DX = 0.0 ! ! A5 A(7,1,15) 115.7773 -DE/DX = 0.0 ! ! A6 A(1,2,3) 119.6948 -DE/DX = 0.0 ! ! A7 A(1,2,8) 120.4823 -DE/DX = 0.0 ! ! A8 A(1,2,19) 82.9642 -DE/DX = 0.0 ! ! A9 A(3,2,8) 115.8572 -DE/DX = 0.0 ! ! A10 A(3,2,15) 99.8 -DE/DX = 0.0 ! ! A11 A(3,2,19) 126.1843 -DE/DX = 0.0 ! ! A12 A(8,2,19) 81.1874 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.5175 -DE/DX = 0.0 ! ! A14 A(2,3,9) 110.246 -DE/DX = 0.0 ! ! A15 A(2,3,23) 107.3148 -DE/DX = 0.0 ! ! A16 A(4,3,9) 110.0255 -DE/DX = 0.0 ! ! A17 A(4,3,23) 109.1564 -DE/DX = 0.0 ! ! A18 A(9,3,23) 106.2854 -DE/DX = 0.0 ! ! A19 A(3,4,5) 113.5175 -DE/DX = 0.0 ! ! A20 A(3,4,10) 110.0255 -DE/DX = 0.0 ! ! A21 A(3,4,22) 109.1564 -DE/DX = 0.0 ! ! A22 A(5,4,10) 110.246 -DE/DX = 0.0 ! ! A23 A(5,4,22) 107.3148 -DE/DX = 0.0 ! ! A24 A(10,4,22) 106.2854 -DE/DX = 0.0 ! ! A25 A(4,5,6) 119.6948 -DE/DX = 0.0 ! ! A26 A(4,5,11) 115.8572 -DE/DX = 0.0 ! ! A27 A(4,5,14) 99.8 -DE/DX = 0.0 ! ! A28 A(4,5,18) 126.1843 -DE/DX = 0.0 ! ! A29 A(6,5,11) 120.4823 -DE/DX = 0.0 ! ! A30 A(6,5,18) 82.9642 -DE/DX = 0.0 ! ! A31 A(11,5,18) 81.1874 -DE/DX = 0.0 ! ! A32 A(1,6,5) 118.1163 -DE/DX = 0.0 ! ! A33 A(1,6,12) 120.3949 -DE/DX = 0.0 ! ! A34 A(1,6,14) 90.1451 -DE/DX = 0.0 ! ! A35 A(5,6,12) 120.7678 -DE/DX = 0.0 ! ! A36 A(12,6,14) 115.7773 -DE/DX = 0.0 ! ! A37 A(3,9,16) 106.8209 -DE/DX = 0.0 ! ! A38 A(4,10,13) 106.8209 -DE/DX = 0.0 ! ! A39 A(10,13,14) 92.3483 -DE/DX = 0.0 ! ! A40 A(10,13,17) 88.1623 -DE/DX = 0.0 ! ! A41 A(10,13,21) 89.2662 -DE/DX = 0.0 ! ! A42 A(14,13,17) 109.0508 -DE/DX = 0.0 ! ! A43 A(14,13,21) 134.8497 -DE/DX = 0.0 ! ! A44 A(17,13,21) 116.0992 -DE/DX = 0.0 ! ! A45 A(5,14,13) 99.589 -DE/DX = 0.0 ! ! A46 A(5,14,15) 107.4389 -DE/DX = 0.0 ! ! A47 A(6,14,11) 49.4054 -DE/DX = 0.0 ! ! A48 A(6,14,13) 130.9739 -DE/DX = 0.0 ! ! A49 A(6,14,15) 89.8549 -DE/DX = 0.0 ! ! A50 A(6,14,18) 78.5024 -DE/DX = 0.0 ! ! A51 A(11,14,13) 89.6259 -DE/DX = 0.0 ! ! A52 A(11,14,15) 132.7017 -DE/DX = 0.0 ! ! A53 A(11,14,18) 74.6746 -DE/DX = 0.0 ! ! A54 A(13,14,15) 106.9862 -DE/DX = 0.0 ! ! A55 A(13,14,18) 120.4101 -DE/DX = 0.0 ! ! A56 A(15,14,18) 125.9808 -DE/DX = 0.0 ! ! A57 A(1,15,8) 49.4055 -DE/DX = 0.0 ! ! A58 A(1,15,14) 89.8549 -DE/DX = 0.0 ! ! A59 A(1,15,16) 130.9739 -DE/DX = 0.0 ! ! A60 A(1,15,19) 78.5024 -DE/DX = 0.0 ! ! A61 A(2,15,14) 107.4389 -DE/DX = 0.0 ! ! A62 A(2,15,16) 99.589 -DE/DX = 0.0 ! ! A63 A(8,15,14) 132.7017 -DE/DX = 0.0 ! ! A64 A(8,15,16) 89.6259 -DE/DX = 0.0 ! ! A65 A(8,15,19) 74.6746 -DE/DX = 0.0 ! ! A66 A(14,15,16) 106.9862 -DE/DX = 0.0 ! ! A67 A(14,15,19) 125.9808 -DE/DX = 0.0 ! ! A68 A(16,15,19) 120.4102 -DE/DX = 0.0 ! ! A69 A(9,16,15) 92.3483 -DE/DX = 0.0 ! ! A70 A(9,16,17) 88.1623 -DE/DX = 0.0 ! ! A71 A(9,16,20) 89.2662 -DE/DX = 0.0 ! ! A72 A(15,16,17) 109.0508 -DE/DX = 0.0 ! ! A73 A(15,16,20) 134.8497 -DE/DX = 0.0 ! ! A74 A(17,16,20) 116.0992 -DE/DX = 0.0 ! ! A75 A(13,17,16) 107.9172 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -34.3591 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 168.9677 -DE/DX = 0.0 ! ! D3 D(6,1,2,19) 93.55 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 155.3313 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -1.3419 -DE/DX = 0.0 ! ! D6 D(7,1,2,19) -76.7596 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -170.3471 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) -49.9723 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 170.3471 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D12 D(7,1,6,14) 120.3748 -DE/DX = 0.0 ! ! D13 D(15,1,6,5) 49.9723 -DE/DX = 0.0 ! ! D14 D(15,1,6,12) -120.3748 -DE/DX = 0.0 ! ! D15 D(15,1,6,14) 0.0 -DE/DX = 0.0 ! ! D16 D(6,1,15,8) -153.5472 -DE/DX = 0.0 ! ! D17 D(6,1,15,14) 0.0 -DE/DX = 0.0 ! ! D18 D(6,1,15,16) -112.6276 -DE/DX = 0.0 ! ! D19 D(6,1,15,19) 126.8743 -DE/DX = 0.0 ! ! D20 D(7,1,15,8) 82.1829 -DE/DX = 0.0 ! ! D21 D(7,1,15,14) -124.27 -DE/DX = 0.0 ! ! D22 D(7,1,15,16) 123.1024 -DE/DX = 0.0 ! ! D23 D(7,1,15,19) 2.6044 -DE/DX = 0.0 ! ! D24 D(1,2,3,4) 32.8791 -DE/DX = 0.0 ! ! D25 D(1,2,3,9) 156.8355 -DE/DX = 0.0 ! ! D26 D(1,2,3,23) -87.8198 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -169.4056 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) -45.4492 -DE/DX = 0.0 ! ! D29 D(8,2,3,23) 69.8955 -DE/DX = 0.0 ! ! D30 D(15,2,3,4) -65.9933 -DE/DX = 0.0 ! ! D31 D(15,2,3,9) 57.9631 -DE/DX = 0.0 ! ! D32 D(15,2,3,23) 173.3078 -DE/DX = 0.0 ! ! D33 D(19,2,3,4) -71.1509 -DE/DX = 0.0 ! ! D34 D(19,2,3,9) 52.8055 -DE/DX = 0.0 ! ! D35 D(19,2,3,23) 168.1503 -DE/DX = 0.0 ! ! D36 D(3,2,15,14) 61.3991 -DE/DX = 0.0 ! ! D37 D(3,2,15,16) -49.9238 -DE/DX = 0.0 ! ! D38 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D39 D(2,3,4,10) 124.0762 -DE/DX = 0.0 ! ! D40 D(2,3,4,22) -119.6554 -DE/DX = 0.0 ! ! D41 D(9,3,4,5) -124.0762 -DE/DX = 0.0 ! ! D42 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D43 D(9,3,4,22) 116.2684 -DE/DX = 0.0 ! ! D44 D(23,3,4,5) 119.6554 -DE/DX = 0.0 ! ! D45 D(23,3,4,10) -116.2684 -DE/DX = 0.0 ! ! D46 D(23,3,4,22) 0.0 -DE/DX = 0.0 ! ! D47 D(2,3,9,16) -42.4407 -DE/DX = 0.0 ! ! D48 D(4,3,9,16) 83.5113 -DE/DX = 0.0 ! ! D49 D(23,3,9,16) -158.4321 -DE/DX = 0.0 ! ! D50 D(3,4,5,6) -32.8791 -DE/DX = 0.0 ! ! D51 D(3,4,5,11) 169.4056 -DE/DX = 0.0 ! ! D52 D(3,4,5,14) 65.9933 -DE/DX = 0.0 ! ! D53 D(3,4,5,18) 71.1509 -DE/DX = 0.0 ! ! D54 D(10,4,5,6) -156.8355 -DE/DX = 0.0 ! ! D55 D(10,4,5,11) 45.4492 -DE/DX = 0.0 ! ! D56 D(10,4,5,14) -57.9631 -DE/DX = 0.0 ! ! D57 D(10,4,5,18) -52.8055 -DE/DX = 0.0 ! ! D58 D(22,4,5,6) 87.8198 -DE/DX = 0.0 ! ! D59 D(22,4,5,11) -69.8955 -DE/DX = 0.0 ! ! D60 D(22,4,5,14) -173.3078 -DE/DX = 0.0 ! ! D61 D(22,4,5,18) -168.1502 -DE/DX = 0.0 ! ! D62 D(3,4,10,13) -83.5113 -DE/DX = 0.0 ! ! D63 D(5,4,10,13) 42.4407 -DE/DX = 0.0 ! ! D64 D(22,4,10,13) 158.4321 -DE/DX = 0.0 ! ! D65 D(4,5,6,1) 34.3591 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) -155.3313 -DE/DX = 0.0 ! ! D67 D(11,5,6,1) -168.9677 -DE/DX = 0.0 ! ! D68 D(11,5,6,12) 1.3419 -DE/DX = 0.0 ! ! D69 D(18,5,6,1) -93.55 -DE/DX = 0.0 ! ! D70 D(18,5,6,12) 76.7596 -DE/DX = 0.0 ! ! D71 D(4,5,14,13) 49.9238 -DE/DX = 0.0 ! ! D72 D(4,5,14,15) -61.3991 -DE/DX = 0.0 ! ! D73 D(1,6,14,11) 153.5472 -DE/DX = 0.0 ! ! D74 D(1,6,14,13) 112.6276 -DE/DX = 0.0 ! ! D75 D(1,6,14,15) 0.0 -DE/DX = 0.0 ! ! D76 D(1,6,14,18) -126.8743 -DE/DX = 0.0 ! ! D77 D(12,6,14,11) -82.1829 -DE/DX = 0.0 ! ! D78 D(12,6,14,13) -123.1025 -DE/DX = 0.0 ! ! D79 D(12,6,14,15) 124.2699 -DE/DX = 0.0 ! ! D80 D(12,6,14,18) -2.6044 -DE/DX = 0.0 ! ! D81 D(3,9,16,15) 4.0141 -DE/DX = 0.0 ! ! D82 D(3,9,16,17) -104.9838 -DE/DX = 0.0 ! ! D83 D(3,9,16,20) 138.874 -DE/DX = 0.0 ! ! D84 D(4,10,13,14) -4.0141 -DE/DX = 0.0 ! ! D85 D(4,10,13,17) 104.9838 -DE/DX = 0.0 ! ! D86 D(4,10,13,21) -138.874 -DE/DX = 0.0 ! ! D87 D(10,13,14,5) -22.2446 -DE/DX = 0.0 ! ! D88 D(10,13,14,6) -15.7418 -DE/DX = 0.0 ! ! D89 D(10,13,14,11) -45.5681 -DE/DX = 0.0 ! ! D90 D(10,13,14,15) 89.4344 -DE/DX = 0.0 ! ! D91 D(10,13,14,18) -117.4907 -DE/DX = 0.0 ! ! D92 D(17,13,14,5) -111.1104 -DE/DX = 0.0 ! ! D93 D(17,13,14,6) -104.6076 -DE/DX = 0.0 ! ! D94 D(17,13,14,11) -134.4339 -DE/DX = 0.0 ! ! D95 D(17,13,14,15) 0.5685 -DE/DX = 0.0 ! ! D96 D(17,13,14,18) 153.6435 -DE/DX = 0.0 ! ! D97 D(21,13,14,5) 69.057 -DE/DX = 0.0 ! ! D98 D(21,13,14,6) 75.5598 -DE/DX = 0.0 ! ! D99 D(21,13,14,11) 45.7334 -DE/DX = 0.0 ! ! D100 D(21,13,14,15) -179.2641 -DE/DX = 0.0 ! ! D101 D(21,13,14,18) -26.1892 -DE/DX = 0.0 ! ! D102 D(10,13,17,16) -92.7746 -DE/DX = 0.0 ! ! D103 D(14,13,17,16) -0.9242 -DE/DX = 0.0 ! ! D104 D(21,13,17,16) 178.9437 -DE/DX = 0.0 ! ! D105 D(5,14,15,1) -27.0519 -DE/DX = 0.0 ! ! D106 D(5,14,15,2) 0.0 -DE/DX = 0.0 ! ! D107 D(5,14,15,8) 0.3529 -DE/DX = 0.0 ! ! D108 D(5,14,15,16) 106.1722 -DE/DX = 0.0 ! ! D109 D(5,14,15,19) -102.6832 -DE/DX = 0.0 ! ! D110 D(6,14,15,1) 0.0 -DE/DX = 0.0 ! ! D111 D(6,14,15,2) 27.0519 -DE/DX = 0.0 ! ! D112 D(6,14,15,8) 27.4048 -DE/DX = 0.0 ! ! D113 D(6,14,15,16) 133.2241 -DE/DX = 0.0 ! ! D114 D(6,14,15,19) -75.6312 -DE/DX = 0.0 ! ! D115 D(11,14,15,1) -27.4048 -DE/DX = 0.0 ! ! D116 D(11,14,15,2) -0.3529 -DE/DX = 0.0 ! ! D117 D(11,14,15,8) 0.0 -DE/DX = 0.0 ! ! D118 D(11,14,15,16) 105.8193 -DE/DX = 0.0 ! ! D119 D(11,14,15,19) -103.036 -DE/DX = 0.0 ! ! D120 D(13,14,15,1) -133.2241 -DE/DX = 0.0 ! ! D121 D(13,14,15,2) -106.1722 -DE/DX = 0.0 ! ! D122 D(13,14,15,8) -105.8193 -DE/DX = 0.0 ! ! D123 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D124 D(13,14,15,19) 151.1446 -DE/DX = 0.0 ! ! D125 D(18,14,15,1) 75.6312 -DE/DX = 0.0 ! ! D126 D(18,14,15,2) 102.6832 -DE/DX = 0.0 ! ! D127 D(18,14,15,8) 103.036 -DE/DX = 0.0 ! ! D128 D(18,14,15,16) -151.1446 -DE/DX = 0.0 ! ! D129 D(18,14,15,19) 0.0 -DE/DX = 0.0 ! ! D130 D(1,15,16,9) 15.7418 -DE/DX = 0.0 ! ! D131 D(1,15,16,17) 104.6076 -DE/DX = 0.0 ! ! D132 D(1,15,16,20) -75.5598 -DE/DX = 0.0 ! ! D133 D(2,15,16,9) 22.2446 -DE/DX = 0.0 ! ! D134 D(2,15,16,17) 111.1104 -DE/DX = 0.0 ! ! D135 D(2,15,16,20) -69.057 -DE/DX = 0.0 ! ! D136 D(8,15,16,9) 45.5681 -DE/DX = 0.0 ! ! D137 D(8,15,16,17) 134.4339 -DE/DX = 0.0 ! ! D138 D(8,15,16,20) -45.7334 -DE/DX = 0.0 ! ! D139 D(14,15,16,9) -89.4344 -DE/DX = 0.0 ! ! D140 D(14,15,16,17) -0.5685 -DE/DX = 0.0 ! ! D141 D(14,15,16,20) 179.2641 -DE/DX = 0.0 ! ! D142 D(19,15,16,9) 117.4907 -DE/DX = 0.0 ! ! D143 D(19,15,16,17) -153.6435 -DE/DX = 0.0 ! ! D144 D(19,15,16,20) 26.1892 -DE/DX = 0.0 ! ! D145 D(9,16,17,13) 92.7746 -DE/DX = 0.0 ! ! D146 D(15,16,17,13) 0.9242 -DE/DX = 0.0 ! ! 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02,0.,0.,-0.00000001,0.|||@ WE HAVE SEEN THAT MAN ON THE AVERAGE DOES NOT LIVE ABOVE TWO-AND-TWENTY YEARS. DURING THESE TWO AND TWENTY YEARS HE IS LIABLE TO TWO AND TWENTY THOUSAND EVILS, MANY OF WHICH ARE INCURABLE. YET EVEN IN THIS DREADFUL STATE MEN STILL STRUT AND POSE ON THE STAGE OF LIFE. THEY MAKE LOVE AT THE RISK OF DESTRUCTION, INTRIGUE, CARRY ON WAR, AND FORM PROJECTS, JUST AS IF THEY WERE TO LIVE IN LUXURY AND HAPPINESS FOR A THOUSAND AGES. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 18:01:14 2011.