Entering Link 1 = C:\G09W\l1.exe PID= 3032. 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:\Computational Labs\Mod3\DA2_exo_am1_unfreeze_opt_1.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 -0.9849 -0.75696 1.43825 C -1.33722 -1.34971 0.11446 C -2.33719 -0.69498 -0.6612 C -2.342 0.67655 -0.66724 C -1.34695 1.34483 0.10318 C -0.99236 0.76615 1.43242 H -1.73049 -1.13035 2.19359 H -1.20594 -2.43989 0.02124 H -2.9966 -1.28164 -1.31581 H -3.00593 1.25272 -1.32653 H -1.22294 2.435 0.00034 H -1.74381 1.13798 2.1828 C 1.44145 -1.13883 -0.23537 C 0.28151 -0.72355 -1.06776 C 0.27815 0.71934 -1.07063 C 1.43443 1.14305 -0.23739 O 2.09578 0.00456 0.26232 H 0.00802 -1.32457 -1.94064 H 0.00361 1.3155 -1.94645 O 1.91536 -2.21273 0.10161 O 1.90056 2.2204 0.09946 H 0.00921 1.15497 1.76326 H 0.02162 -1.13277 1.76881 The following ModRedundant input section has been read: B 5 15 D B 2 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4926 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5231 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1251 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.1241 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4249 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.102 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.1 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.4564 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3716 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(3,14) 2.6502 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.4249 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0988 calculate D2E/DX2 analytically ! ! R14 R(4,15) 2.6514 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.4925 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.102 calculate D2E/DX2 analytically ! ! R17 R(5,15) 2.1 calculate D2E/DX2 analytically ! ! R18 R(5,19) 2.4548 calculate D2E/DX2 analytically ! ! R19 R(6,12) 1.1252 calculate D2E/DX2 analytically ! ! R20 R(6,22) 1.1242 calculate D2E/DX2 analytically ! ! R21 R(8,14) 2.5188 calculate D2E/DX2 analytically ! ! R22 R(11,15) 2.5187 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.4869 calculate D2E/DX2 analytically ! ! R24 R(13,17) 1.4083 calculate D2E/DX2 analytically ! ! R25 R(13,20) 1.2212 calculate D2E/DX2 analytically ! ! R26 R(13,23) 2.4562 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.4429 calculate D2E/DX2 analytically ! ! R28 R(14,18) 1.0945 calculate D2E/DX2 analytically ! ! R29 R(15,16) 1.4869 calculate D2E/DX2 analytically ! ! R30 R(15,19) 1.0945 calculate D2E/DX2 analytically ! ! R31 R(16,17) 1.4083 calculate D2E/DX2 analytically ! ! R32 R(16,21) 1.2212 calculate D2E/DX2 analytically ! ! R33 R(16,22) 2.4564 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.1141 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 107.8906 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 109.84 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.341 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 109.8661 calculate D2E/DX2 analytically ! ! A6 A(7,1,23) 106.5587 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.7733 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 116.0885 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 101.4745 calculate D2E/DX2 analytically ! ! A10 A(1,2,18) 127.494 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 119.4804 calculate D2E/DX2 analytically ! ! A12 A(3,2,18) 85.6526 calculate D2E/DX2 analytically ! ! A13 A(8,2,18) 82.7683 calculate D2E/DX2 analytically ! ! A14 A(2,3,4) 117.6683 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 120.0075 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 121.9471 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 90.7775 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 119.7229 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 117.6569 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 121.9447 calculate D2E/DX2 analytically ! ! A21 A(3,4,15) 90.7645 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 120.0284 calculate D2E/DX2 analytically ! ! A23 A(10,4,15) 119.8251 calculate D2E/DX2 analytically ! ! A24 A(4,5,6) 117.7499 calculate D2E/DX2 analytically ! ! A25 A(4,5,11) 119.4787 calculate D2E/DX2 analytically ! ! A26 A(4,5,19) 85.8224 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 116.1007 calculate D2E/DX2 analytically ! ! A28 A(6,5,15) 101.4481 calculate D2E/DX2 analytically ! ! A29 A(6,5,19) 127.4663 calculate D2E/DX2 analytically ! ! A30 A(11,5,19) 82.6455 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 113.0976 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 109.3404 calculate D2E/DX2 analytically ! ! A33 A(1,6,22) 109.8999 calculate D2E/DX2 analytically ! ! A34 A(5,6,12) 107.8879 calculate D2E/DX2 analytically ! ! A35 A(5,6,22) 109.8566 calculate D2E/DX2 analytically ! ! A36 A(12,6,22) 106.5262 calculate D2E/DX2 analytically ! ! A37 A(14,13,17) 109.4847 calculate D2E/DX2 analytically ! ! A38 A(14,13,20) 134.6532 calculate D2E/DX2 analytically ! ! A39 A(14,13,23) 90.2953 calculate D2E/DX2 analytically ! ! A40 A(17,13,20) 115.8578 calculate D2E/DX2 analytically ! ! A41 A(17,13,23) 88.7515 calculate D2E/DX2 analytically ! ! A42 A(20,13,23) 90.0769 calculate D2E/DX2 analytically ! ! A43 A(2,14,13) 101.7064 calculate D2E/DX2 analytically ! ! A44 A(2,14,15) 107.307 calculate D2E/DX2 analytically ! ! A45 A(3,14,8) 50.0216 calculate D2E/DX2 analytically ! ! A46 A(3,14,13) 133.4697 calculate D2E/DX2 analytically ! ! A47 A(3,14,15) 89.2678 calculate D2E/DX2 analytically ! ! A48 A(3,14,18) 83.1864 calculate D2E/DX2 analytically ! ! A49 A(8,14,13) 91.6236 calculate D2E/DX2 analytically ! ! A50 A(8,14,15) 132.9138 calculate D2E/DX2 analytically ! ! A51 A(8,14,18) 79.8087 calculate D2E/DX2 analytically ! ! A52 A(13,14,15) 106.3935 calculate D2E/DX2 analytically ! ! A53 A(13,14,18) 119.2114 calculate D2E/DX2 analytically ! ! A54 A(15,14,18) 123.1578 calculate D2E/DX2 analytically ! ! A55 A(4,15,11) 50.0092 calculate D2E/DX2 analytically ! ! A56 A(4,15,14) 89.19 calculate D2E/DX2 analytically ! ! A57 A(4,15,16) 133.4589 calculate D2E/DX2 analytically ! ! A58 A(4,15,19) 83.2609 calculate D2E/DX2 analytically ! ! A59 A(5,15,14) 107.3703 calculate D2E/DX2 analytically ! ! A60 A(5,15,16) 101.7517 calculate D2E/DX2 analytically ! ! A61 A(11,15,14) 132.978 calculate D2E/DX2 analytically ! ! A62 A(11,15,16) 91.7802 calculate D2E/DX2 analytically ! ! A63 A(11,15,19) 79.6142 calculate D2E/DX2 analytically ! ! A64 A(14,15,16) 106.3819 calculate D2E/DX2 analytically ! ! A65 A(14,15,19) 123.1536 calculate D2E/DX2 analytically ! ! A66 A(16,15,19) 119.2284 calculate D2E/DX2 analytically ! ! A67 A(15,16,17) 109.4917 calculate D2E/DX2 analytically ! ! A68 A(15,16,21) 134.6512 calculate D2E/DX2 analytically ! ! A69 A(15,16,22) 90.3786 calculate D2E/DX2 analytically ! ! A70 A(17,16,21) 115.8523 calculate D2E/DX2 analytically ! ! A71 A(17,16,22) 89.2778 calculate D2E/DX2 analytically ! ! A72 A(21,16,22) 89.5721 calculate D2E/DX2 analytically ! ! A73 A(13,17,16) 108.2263 calculate D2E/DX2 analytically ! ! A74 A(6,22,16) 105.9949 calculate D2E/DX2 analytically ! ! A75 A(1,23,13) 106.1694 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -37.2298 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 171.4675 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) 65.4403 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,18) 69.9901 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 83.8464 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -67.4562 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,14) -173.4835 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,18) -168.9336 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,3) -160.3778 calculate D2E/DX2 analytically ! ! D10 D(23,1,2,8) 48.3196 calculate D2E/DX2 analytically ! ! D11 D(23,1,2,14) -57.7077 calculate D2E/DX2 analytically ! ! D12 D(23,1,2,18) -53.1578 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,5) -0.1504 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,12) 120.0871 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,22) -123.3189 calculate D2E/DX2 analytically ! ! D16 D(7,1,6,5) -120.4026 calculate D2E/DX2 analytically ! ! D17 D(7,1,6,12) -0.1651 calculate D2E/DX2 analytically ! ! D18 D(7,1,6,22) 116.4289 calculate D2E/DX2 analytically ! ! D19 D(23,1,6,5) 122.9831 calculate D2E/DX2 analytically ! ! D20 D(23,1,6,12) -116.7793 calculate D2E/DX2 analytically ! ! D21 D(23,1,6,22) -0.1854 calculate D2E/DX2 analytically ! ! D22 D(2,1,23,13) 40.9122 calculate D2E/DX2 analytically ! ! D23 D(6,1,23,13) -84.1254 calculate D2E/DX2 analytically ! ! D24 D(7,1,23,13) 157.5273 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 39.027 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) -147.8842 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -170.6693 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) 2.4195 calculate D2E/DX2 analytically ! ! D29 D(18,2,3,4) -91.5054 calculate D2E/DX2 analytically ! ! D30 D(18,2,3,9) 81.5835 calculate D2E/DX2 analytically ! ! D31 D(1,2,14,13) 50.5237 calculate D2E/DX2 analytically ! ! D32 D(1,2,14,15) -60.9739 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) -0.0288 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,10) 172.9847 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,15) 46.5086 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) -172.975 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) 0.0385 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,15) -126.4376 calculate D2E/DX2 analytically ! ! D39 D(14,3,4,5) -46.6174 calculate D2E/DX2 analytically ! ! D40 D(14,3,4,10) 126.3962 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,15) -0.08 calculate D2E/DX2 analytically ! ! D42 D(4,3,14,8) 154.2205 calculate D2E/DX2 analytically ! ! D43 D(4,3,14,13) 112.2829 calculate D2E/DX2 analytically ! ! D44 D(4,3,14,15) 0.1469 calculate D2E/DX2 analytically ! ! D45 D(4,3,14,18) -123.3855 calculate D2E/DX2 analytically ! ! D46 D(9,3,14,8) -77.6746 calculate D2E/DX2 analytically ! ! D47 D(9,3,14,13) -119.6121 calculate D2E/DX2 analytically ! ! D48 D(9,3,14,15) 128.2519 calculate D2E/DX2 analytically ! ! D49 D(9,3,14,18) 4.7195 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,6) -39.0664 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,11) 170.6532 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,19) 91.5317 calculate D2E/DX2 analytically ! ! D53 D(10,4,5,6) 147.7804 calculate D2E/DX2 analytically ! ! D54 D(10,4,5,11) -2.5 calculate D2E/DX2 analytically ! ! D55 D(10,4,5,19) -81.6215 calculate D2E/DX2 analytically ! ! D56 D(3,4,15,11) -154.2419 calculate D2E/DX2 analytically ! ! D57 D(3,4,15,14) 0.1469 calculate D2E/DX2 analytically ! ! D58 D(3,4,15,16) -111.8896 calculate D2E/DX2 analytically ! ! D59 D(3,4,15,19) 123.6798 calculate D2E/DX2 analytically ! ! D60 D(10,4,15,11) 77.6182 calculate D2E/DX2 analytically ! ! D61 D(10,4,15,14) -127.9931 calculate D2E/DX2 analytically ! ! D62 D(10,4,15,16) 119.9705 calculate D2E/DX2 analytically ! ! D63 D(10,4,15,19) -4.4602 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,1) 37.4597 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,12) -83.6035 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,22) 160.6521 calculate D2E/DX2 analytically ! ! D67 D(11,5,6,1) -171.2638 calculate D2E/DX2 analytically ! ! D68 D(11,5,6,12) 67.673 calculate D2E/DX2 analytically ! ! D69 D(11,5,6,22) -48.0714 calculate D2E/DX2 analytically ! ! D70 D(15,5,6,1) -65.255 calculate D2E/DX2 analytically ! ! D71 D(15,5,6,12) 173.6818 calculate D2E/DX2 analytically ! ! D72 D(15,5,6,22) 57.9374 calculate D2E/DX2 analytically ! ! D73 D(19,5,6,1) -69.9682 calculate D2E/DX2 analytically ! ! D74 D(19,5,6,12) 168.9686 calculate D2E/DX2 analytically ! ! D75 D(19,5,6,22) 53.2242 calculate D2E/DX2 analytically ! ! D76 D(6,5,15,14) 61.2922 calculate D2E/DX2 analytically ! ! D77 D(6,5,15,16) -50.2335 calculate D2E/DX2 analytically ! ! D78 D(1,6,22,16) 83.7522 calculate D2E/DX2 analytically ! ! D79 D(5,6,22,16) -41.2994 calculate D2E/DX2 analytically ! ! D80 D(12,6,22,16) -157.9018 calculate D2E/DX2 analytically ! ! D81 D(17,13,14,2) -111.1859 calculate D2E/DX2 analytically ! ! D82 D(17,13,14,3) -104.0993 calculate D2E/DX2 analytically ! ! D83 D(17,13,14,8) -134.9186 calculate D2E/DX2 analytically ! ! D84 D(17,13,14,15) 1.002 calculate D2E/DX2 analytically ! ! D85 D(17,13,14,18) 145.8561 calculate D2E/DX2 analytically ! ! D86 D(20,13,14,2) 67.9942 calculate D2E/DX2 analytically ! ! D87 D(20,13,14,3) 75.0807 calculate D2E/DX2 analytically ! ! D88 D(20,13,14,8) 44.2614 calculate D2E/DX2 analytically ! ! D89 D(20,13,14,15) -179.818 calculate D2E/DX2 analytically ! ! D90 D(20,13,14,18) -34.9639 calculate D2E/DX2 analytically ! ! D91 D(23,13,14,2) -22.4057 calculate D2E/DX2 analytically ! ! D92 D(23,13,14,3) -15.3192 calculate D2E/DX2 analytically ! ! D93 D(23,13,14,8) -46.1384 calculate D2E/DX2 analytically ! ! D94 D(23,13,14,15) 89.7821 calculate D2E/DX2 analytically ! ! D95 D(23,13,14,18) -125.3637 calculate D2E/DX2 analytically ! ! D96 D(14,13,17,16) -1.5094 calculate D2E/DX2 analytically ! ! D97 D(20,13,17,16) 179.1388 calculate D2E/DX2 analytically ! ! D98 D(23,13,17,16) -91.381 calculate D2E/DX2 analytically ! ! D99 D(14,13,23,1) -4.1074 calculate D2E/DX2 analytically ! ! D100 D(17,13,23,1) 105.3756 calculate D2E/DX2 analytically ! ! D101 D(20,13,23,1) -138.7619 calculate D2E/DX2 analytically ! ! D102 D(2,14,15,4) -27.3382 calculate D2E/DX2 analytically ! ! D103 D(2,14,15,5) -0.1946 calculate D2E/DX2 analytically ! ! D104 D(2,14,15,11) -0.4234 calculate D2E/DX2 analytically ! ! D105 D(2,14,15,16) 108.1295 calculate D2E/DX2 analytically ! ! D106 D(2,14,15,19) -108.7452 calculate D2E/DX2 analytically ! ! D107 D(3,14,15,4) -0.076 calculate D2E/DX2 analytically ! ! D108 D(3,14,15,5) 27.0676 calculate D2E/DX2 analytically ! ! D109 D(3,14,15,11) 26.8388 calculate D2E/DX2 analytically ! ! D110 D(3,14,15,16) 135.3917 calculate D2E/DX2 analytically ! ! D111 D(3,14,15,19) -81.4829 calculate D2E/DX2 analytically ! ! D112 D(8,14,15,4) -27.2993 calculate D2E/DX2 analytically ! ! D113 D(8,14,15,5) -0.1557 calculate D2E/DX2 analytically ! ! D114 D(8,14,15,11) -0.3845 calculate D2E/DX2 analytically ! ! D115 D(8,14,15,16) 108.1684 calculate D2E/DX2 analytically ! ! D116 D(8,14,15,19) -108.7063 calculate D2E/DX2 analytically ! ! D117 D(13,14,15,4) -135.5901 calculate D2E/DX2 analytically ! ! D118 D(13,14,15,5) -108.4465 calculate D2E/DX2 analytically ! ! D119 D(13,14,15,11) -108.6753 calculate D2E/DX2 analytically ! ! D120 D(13,14,15,16) -0.1224 calculate D2E/DX2 analytically ! ! D121 D(13,14,15,19) 143.003 calculate D2E/DX2 analytically ! ! D122 D(18,14,15,4) 81.2926 calculate D2E/DX2 analytically ! ! D123 D(18,14,15,5) 108.4362 calculate D2E/DX2 analytically ! ! D124 D(18,14,15,11) 108.2074 calculate D2E/DX2 analytically ! ! D125 D(18,14,15,16) -143.2396 calculate D2E/DX2 analytically ! ! D126 D(18,14,15,19) -0.1143 calculate D2E/DX2 analytically ! ! D127 D(4,15,16,17) 104.1731 calculate D2E/DX2 analytically ! ! D128 D(4,15,16,21) -74.9673 calculate D2E/DX2 analytically ! ! D129 D(4,15,16,22) 14.8052 calculate D2E/DX2 analytically ! ! D130 D(5,15,16,17) 111.4771 calculate D2E/DX2 analytically ! ! D131 D(5,15,16,21) -67.6633 calculate D2E/DX2 analytically ! ! D132 D(5,15,16,22) 22.1092 calculate D2E/DX2 analytically ! ! D133 D(11,15,16,17) 135.2637 calculate D2E/DX2 analytically ! ! D134 D(11,15,16,21) -43.8767 calculate D2E/DX2 analytically ! ! D135 D(11,15,16,22) 45.8958 calculate D2E/DX2 analytically ! ! D136 D(14,15,16,17) -0.7944 calculate D2E/DX2 analytically ! ! D137 D(14,15,16,21) -179.9348 calculate D2E/DX2 analytically ! ! D138 D(14,15,16,22) -90.1623 calculate D2E/DX2 analytically ! ! D139 D(19,15,16,17) -145.6475 calculate D2E/DX2 analytically ! ! D140 D(19,15,16,21) 35.2121 calculate D2E/DX2 analytically ! ! D141 D(19,15,16,22) 124.9846 calculate D2E/DX2 analytically ! ! D142 D(15,16,17,13) 1.4308 calculate D2E/DX2 analytically ! ! D143 D(21,16,17,13) -179.2487 calculate D2E/DX2 analytically ! ! D144 D(22,16,17,13) 91.5769 calculate D2E/DX2 analytically ! ! D145 D(15,16,22,6) 4.618 calculate D2E/DX2 analytically ! ! D146 D(17,16,22,6) -104.8707 calculate D2E/DX2 analytically ! ! D147 D(21,16,22,6) 139.2681 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 -0.984898 -0.756961 1.438249 2 6 0 -1.337217 -1.349709 0.114459 3 6 0 -2.337186 -0.694981 -0.661197 4 6 0 -2.341996 0.676548 -0.667238 5 6 0 -1.346945 1.344834 0.103177 6 6 0 -0.992358 0.766145 1.432423 7 1 0 -1.730485 -1.130354 2.193585 8 1 0 -1.205940 -2.439894 0.021244 9 1 0 -2.996600 -1.281635 -1.315806 10 1 0 -3.005934 1.252723 -1.326529 11 1 0 -1.222938 2.435003 0.000335 12 1 0 -1.743813 1.137977 2.182801 13 6 0 1.441449 -1.138834 -0.235372 14 6 0 0.281510 -0.723553 -1.067760 15 6 0 0.278145 0.719336 -1.070634 16 6 0 1.434427 1.143054 -0.237388 17 8 0 2.095782 0.004558 0.262321 18 1 0 0.008021 -1.324565 -1.940640 19 1 0 0.003605 1.315497 -1.946453 20 8 0 1.915364 -2.212733 0.101607 21 8 0 1.900562 2.220397 0.099457 22 1 0 0.009214 1.154970 1.763262 23 1 0 0.021623 -1.132767 1.768809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492615 0.000000 3 C 2.498039 1.424867 0.000000 4 C 2.886128 2.392978 1.371551 0.000000 5 C 2.516155 2.694583 2.392841 1.424876 0.000000 6 C 1.523136 2.516504 2.885601 2.497624 1.492483 7 H 1.125102 2.127333 2.950833 3.438480 3.262432 8 H 2.211115 1.102011 2.188645 3.387749 3.788240 9 H 3.450659 2.191767 1.098865 2.164169 3.410750 10 H 3.970820 3.410823 2.164126 1.098843 2.191982 11 H 3.508973 3.788156 3.387620 2.188631 1.102008 12 H 2.172809 3.260665 3.435134 2.948468 2.127235 13 C 2.972204 2.808529 3.828369 4.218598 3.749449 14 C 2.808022 2.099998 2.650222 3.000580 2.881177 15 C 3.173204 2.880067 3.001315 2.651358 2.100000 16 C 3.502992 3.744285 4.216995 3.829330 2.809400 17 O 3.384274 3.693425 4.581861 4.583615 3.697843 18 H 3.567205 2.456364 2.744694 3.338949 3.624750 19 H 4.090041 3.626084 3.342635 2.747088 2.454757 20 O 3.509616 3.365154 4.579260 5.202324 4.826898 21 O 4.356938 4.819657 5.199667 4.579366 3.363470 22 H 2.179306 3.287073 3.847846 3.415320 2.151999 23 H 1.124093 2.151833 3.414757 3.846380 3.284176 6 7 8 9 10 6 C 0.000000 7 H 2.172765 0.000000 8 H 3.509378 2.590195 0.000000 9 H 3.970284 3.733867 2.517088 0.000000 10 H 3.450081 4.438133 4.323412 2.534398 0.000000 11 H 2.211137 4.216600 4.874971 4.323367 2.517425 12 H 1.125171 2.268395 4.214593 4.434439 3.731154 13 C 3.511966 3.995131 2.960958 4.569902 5.166177 14 C 3.176925 3.853568 2.518782 3.334515 3.844466 15 C 2.807430 4.255711 3.657245 3.845511 3.336938 16 C 2.969784 4.592894 4.458245 5.164891 4.573298 17 O 3.389066 4.433749 4.115195 5.484263 5.487246 18 H 4.092600 4.489091 2.562547 3.069203 4.012913 19 H 3.565184 5.111670 4.408831 4.017965 3.073365 20 O 4.370313 4.340522 3.130591 5.196479 6.186124 21 O 3.501519 5.366321 5.601320 6.184610 5.200340 22 H 1.124183 2.904211 4.175438 4.944960 4.318274 23 H 2.178802 1.802866 2.503892 4.318180 4.943458 11 12 13 14 15 11 H 0.000000 12 H 2.591668 0.000000 13 C 4.463948 4.601883 0.000000 14 C 3.657959 4.258330 1.486871 0.000000 15 C 2.518678 3.853364 2.346004 1.442896 0.000000 16 C 2.964327 3.994815 2.281900 2.345838 1.486884 17 O 4.121845 4.440200 1.408260 2.364496 2.364631 18 H 4.406472 5.112318 2.235430 1.094501 2.237725 19 H 2.558845 4.487285 3.319478 2.237646 1.094459 20 O 5.608979 5.380353 1.221233 2.500911 3.556918 21 O 3.132433 4.335139 3.406953 3.556763 2.500907 22 H 2.502917 1.802611 3.362644 3.408472 2.879769 23 H 4.171979 2.905930 2.456152 2.877693 3.399783 16 17 18 19 20 16 C 0.000000 17 O 1.408287 0.000000 18 H 3.320368 3.313360 0.000000 19 H 2.235597 3.312771 2.640072 0.000000 20 O 3.406982 2.230417 2.932162 4.505306 0.000000 21 O 1.221235 2.230376 4.506714 2.933094 4.433155 22 H 2.456415 2.816033 4.457240 3.713192 4.211405 23 H 3.346670 2.804487 3.714428 4.449437 2.744475 21 22 23 21 O 0.000000 22 H 2.735064 0.000000 23 H 4.190567 2.287778 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 -0.984898 -0.756961 1.438249 2 6 0 -1.337217 -1.349709 0.114459 3 6 0 -2.337186 -0.694981 -0.661197 4 6 0 -2.341996 0.676548 -0.667238 5 6 0 -1.346945 1.344834 0.103177 6 6 0 -0.992358 0.766145 1.432423 7 1 0 -1.730485 -1.130354 2.193585 8 1 0 -1.205940 -2.439894 0.021244 9 1 0 -2.996600 -1.281635 -1.315806 10 1 0 -3.005934 1.252723 -1.326529 11 1 0 -1.222938 2.435003 0.000335 12 1 0 -1.743813 1.137977 2.182801 13 6 0 1.441449 -1.138834 -0.235372 14 6 0 0.281510 -0.723553 -1.067760 15 6 0 0.278145 0.719336 -1.070634 16 6 0 1.434427 1.143054 -0.237388 17 8 0 2.095782 0.004558 0.262321 18 1 0 0.008021 -1.324565 -1.940640 19 1 0 0.003605 1.315497 -1.946453 20 8 0 1.915364 -2.212733 0.101607 21 8 0 1.900562 2.220397 0.099457 22 1 0 0.009214 1.154970 1.763262 23 1 0 0.021623 -1.132767 1.768809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2289988 0.8709132 0.6681907 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 469.8869625757 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) = -0.543330421333E-01 A.U. after 15 cycles Convg = 0.9080D-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=9.16D-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=9.75D-04 LinEq1: Iter= 6 NonCon= 72 RMS=1.28D-05 Max=1.39D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.00D-06 Max=2.02D-05 LinEq1: Iter= 8 NonCon= 52 RMS=2.78D-07 Max=1.92D-06 LinEq1: Iter= 9 NonCon= 9 RMS=5.10D-08 Max=5.67D-07 LinEq1: Iter= 10 NonCon= 1 RMS=1.16D-08 Max=1.13D-07 LinEq1: Iter= 11 NonCon= 0 RMS=2.59D-09 Max=2.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 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 -- -1.55121 -1.45598 -1.44139 -1.36513 -1.22263 Alpha occ. eigenvalues -- -1.19332 -1.17522 -0.97107 -0.88588 -0.87603 Alpha occ. eigenvalues -- -0.83141 -0.80285 -0.67658 -0.66304 -0.65348 Alpha occ. eigenvalues -- -0.65213 -0.62954 -0.58825 -0.58317 -0.56640 Alpha occ. eigenvalues -- -0.55450 -0.54361 -0.53853 -0.52699 -0.52640 Alpha occ. eigenvalues -- -0.48220 -0.47230 -0.45416 -0.45336 -0.44626 Alpha occ. eigenvalues -- -0.42936 -0.42303 -0.36722 -0.35100 Alpha virt. eigenvalues -- -0.03340 -0.01625 0.03056 0.05597 0.06485 Alpha virt. eigenvalues -- 0.06999 0.09834 0.11039 0.11504 0.11802 Alpha virt. eigenvalues -- 0.12108 0.12486 0.12849 0.13528 0.14388 Alpha virt. eigenvalues -- 0.14461 0.14833 0.15267 0.15502 0.15559 Alpha virt. eigenvalues -- 0.15860 0.16148 0.17063 0.17889 0.18857 Alpha virt. eigenvalues -- 0.19771 0.22899 0.23281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156127 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.050062 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150320 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150493 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.049960 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156195 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 0.897738 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863592 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857924 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857892 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863639 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897846 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 3.680591 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.214270 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.214395 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.680521 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264722 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837981 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 0.837964 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.268240 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.268314 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.890546 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.890667 Mulliken atomic charges: 1 1 C -0.156127 2 C -0.050062 3 C -0.150320 4 C -0.150493 5 C -0.049960 6 C -0.156195 7 H 0.102262 8 H 0.136408 9 H 0.142076 10 H 0.142108 11 H 0.136361 12 H 0.102154 13 C 0.319409 14 C -0.214270 15 C -0.214395 16 C 0.319479 17 O -0.264722 18 H 0.162019 19 H 0.162036 20 O -0.268240 21 O -0.268314 22 H 0.109454 23 H 0.109333 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055468 2 C 0.086346 3 C -0.008244 4 C -0.008385 5 C 0.086401 6 C 0.055413 13 C 0.319409 14 C -0.052252 15 C -0.052359 16 C 0.319479 17 O -0.264722 20 O -0.268240 21 O -0.268314 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.085266 2 C 0.055995 3 C -0.167063 4 C -0.167588 5 C 0.056375 6 C -0.085195 7 H 0.058822 8 H 0.074602 9 H 0.139122 10 H 0.139195 11 H 0.074544 12 H 0.058712 13 C 1.165763 14 C -0.237479 15 C -0.237533 16 C 1.164959 17 O -0.851439 18 H 0.092103 19 H 0.092139 20 O -0.727481 21 O -0.726933 22 H 0.056916 23 H 0.056731 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.030287 2 C 0.130598 3 C -0.027941 4 C -0.028392 5 C 0.130919 6 C 0.030434 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 1.165763 14 C -0.145376 15 C -0.145394 16 C 1.164959 17 O -0.851439 18 H 0.000000 19 H 0.000000 20 O -0.727481 21 O -0.726933 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= -5.6876 Y= -0.0145 Z= -1.6588 Tot= 5.9246 N-N= 4.698869625757D+02 E-N=-8.420541694580D+02 KE=-4.712111866193D+01 Exact polarizability: 116.631 -0.087 118.900 0.803 -0.066 69.724 Approx polarizability: 90.167 -0.123 110.270 0.698 -0.095 51.544 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 -0.000000583 0.000027926 0.000002356 2 6 0.021832847 0.008464172 -0.015956766 3 6 -0.000004925 -0.000026736 -0.000009239 4 6 -0.000024076 -0.000018156 0.000041365 5 6 0.021911942 -0.008419576 -0.015875016 6 6 -0.000016739 -0.000002132 0.000117971 7 1 -0.000007924 0.000000738 0.000002998 8 1 0.000004931 -0.000002560 -0.000002103 9 1 -0.000003818 0.000001561 0.000006756 10 1 0.000030377 0.000014879 -0.000018085 11 1 0.000003722 0.000001565 0.000006738 12 1 -0.000009861 -0.000014757 -0.000017787 13 6 -0.000009191 -0.000003320 0.000020062 14 6 -0.021822840 -0.008447285 0.015946488 15 6 -0.021966790 0.008421623 0.015876067 16 6 0.000023122 0.000020953 -0.000005875 17 8 0.000068684 0.000015431 -0.000039311 18 1 -0.000012532 0.000002233 -0.000004173 19 1 0.000019703 0.000017777 -0.000047166 20 8 -0.000023272 0.000037864 0.000030194 21 8 0.000015769 -0.000020620 0.000002706 22 1 -0.000019599 0.000006724 -0.000064297 23 1 0.000011052 -0.000078301 -0.000013885 ------------------------------------------------------------------- Cartesian Forces: Max 0.021966790 RMS 0.006824312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009467031 RMS 0.001449989 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 --- -0.03342 0.00036 0.00125 0.00211 0.00473 Eigenvalues --- 0.00571 0.00751 0.00827 0.00881 0.00975 Eigenvalues --- 0.00985 0.01203 0.01382 0.01506 0.01662 Eigenvalues --- 0.01680 0.01789 0.01918 0.01940 0.02180 Eigenvalues --- 0.02329 0.02739 0.02877 0.03110 0.03249 Eigenvalues --- 0.03415 0.03744 0.03961 0.04001 0.05221 Eigenvalues --- 0.05415 0.05893 0.05952 0.06397 0.07702 Eigenvalues --- 0.09364 0.10125 0.10484 0.11057 0.15403 Eigenvalues --- 0.23101 0.23881 0.25148 0.25956 0.27244 Eigenvalues --- 0.27527 0.29455 0.29929 0.30098 0.31151 Eigenvalues --- 0.32925 0.33721 0.34298 0.36127 0.36178 Eigenvalues --- 0.37175 0.37252 0.39572 0.43373 0.54047 Eigenvalues --- 0.64543 1.17071 1.17832 Eigenvectors required to have negative eigenvalues: R17 R7 R22 R21 R8 1 -0.37546 -0.37535 -0.21493 -0.21479 -0.19777 R18 R14 R11 D121 D125 1 -0.19738 -0.14269 -0.14268 -0.12098 0.12059 RFO step: Lambda0=1.033369657D-02 Lambda=-3.26896581D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.870 Iteration 1 RMS(Cart)= 0.02155569 RMS(Int)= 0.00104395 Iteration 2 RMS(Cart)= 0.00073337 RMS(Int)= 0.00064741 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00064741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82063 0.00067 0.00000 -0.00565 -0.00587 2.81477 R2 2.87831 -0.00061 0.00000 -0.00196 -0.00193 2.87638 R3 2.12613 0.00001 0.00000 0.00205 0.00205 2.12818 R4 2.12423 -0.00108 0.00000 -0.00056 -0.00048 2.12375 R5 2.69261 0.00142 0.00000 -0.04121 -0.04089 2.65171 R6 2.08250 0.00183 0.00000 0.00080 0.00111 2.08361 R7 3.96842 -0.00947 0.00000 0.10834 0.10780 4.07622 R8 4.64186 -0.00559 0.00000 -0.02219 -0.02274 4.61912 R9 2.59185 -0.00106 0.00000 0.02876 0.02952 2.62138 R10 2.07655 0.00000 0.00000 0.00121 0.00121 2.07777 R11 5.00819 -0.00515 0.00000 -0.01890 -0.01839 4.98981 R12 2.69262 0.00142 0.00000 -0.04122 -0.04090 2.65172 R13 2.07651 0.00000 0.00000 0.00123 0.00123 2.07774 R14 5.01034 -0.00515 0.00000 -0.01911 -0.01860 4.99174 R15 2.82038 0.00070 0.00000 -0.00548 -0.00570 2.81468 R16 2.08249 0.00184 0.00000 0.00079 0.00109 2.08359 R17 3.96842 -0.00947 0.00000 0.10844 0.10790 4.07632 R18 4.63882 -0.00558 0.00000 -0.02182 -0.02237 4.61644 R19 2.12627 -0.00001 0.00000 0.00197 0.00197 2.12823 R20 2.12440 -0.00110 0.00000 -0.00072 -0.00063 2.12377 R21 4.75981 -0.00477 0.00000 0.06070 0.06006 4.81987 R22 4.75961 -0.00477 0.00000 0.06083 0.06019 4.81980 R23 2.80978 0.00034 0.00000 -0.00103 -0.00078 2.80900 R24 2.66123 0.00007 0.00000 0.00256 0.00218 2.66340 R25 2.30780 -0.00003 0.00000 -0.00048 -0.00048 2.30732 R26 4.64145 -0.00298 0.00000 -0.06171 -0.06111 4.58035 R27 2.72668 0.00161 0.00000 -0.04467 -0.04498 2.68170 R28 2.06831 0.00254 0.00000 -0.00311 -0.00251 2.06580 R29 2.80980 0.00036 0.00000 -0.00099 -0.00076 2.80904 R30 2.06823 0.00255 0.00000 -0.00303 -0.00242 2.06580 R31 2.66128 0.00006 0.00000 0.00254 0.00215 2.66343 R32 2.30780 -0.00001 0.00000 -0.00047 -0.00047 2.30733 R33 4.64195 -0.00296 0.00000 -0.06018 -0.05957 4.58238 A1 1.97421 -0.00041 0.00000 0.00542 0.00512 1.97933 A2 1.88305 -0.00001 0.00000 -0.00798 -0.00781 1.87524 A3 1.91707 0.00061 0.00000 0.00657 0.00644 1.92351 A4 1.90836 0.00013 0.00000 -0.00290 -0.00292 1.90545 A5 1.91753 0.00027 0.00000 0.00316 0.00320 1.92072 A6 1.85980 -0.00062 0.00000 -0.00518 -0.00501 1.85479 A7 2.05553 -0.00018 0.00000 0.02940 0.02793 2.08346 A8 2.02613 -0.00064 0.00000 -0.00124 -0.00274 2.02339 A9 1.77106 0.00054 0.00000 -0.02247 -0.02196 1.74911 A10 2.22519 0.00166 0.00000 -0.01893 -0.01936 2.20583 A11 2.08533 -0.00072 0.00000 0.01472 0.01363 2.09896 A12 1.49492 0.00043 0.00000 -0.03783 -0.03713 1.45779 A13 1.44458 0.00070 0.00000 -0.02329 -0.02258 1.42200 A14 2.05370 -0.00052 0.00000 0.00659 0.00610 2.05980 A15 2.09453 0.00074 0.00000 0.00915 0.01115 2.10568 A16 2.12838 -0.00029 0.00000 -0.01948 -0.02151 2.10687 A17 1.58437 0.00028 0.00000 -0.00738 -0.00751 1.57685 A18 2.08956 0.00092 0.00000 -0.05165 -0.05289 2.03667 A19 2.05350 -0.00051 0.00000 0.00668 0.00619 2.05969 A20 2.12834 -0.00029 0.00000 -0.01942 -0.02148 2.10686 A21 1.58414 0.00028 0.00000 -0.00718 -0.00732 1.57682 A22 2.09489 0.00073 0.00000 0.00897 0.01100 2.10589 A23 2.09134 0.00091 0.00000 -0.05239 -0.05364 2.03770 A24 2.05512 -0.00020 0.00000 0.02944 0.02797 2.08309 A25 2.08530 -0.00071 0.00000 0.01476 0.01367 2.09897 A26 1.49788 0.00043 0.00000 -0.03818 -0.03747 1.46041 A27 2.02634 -0.00064 0.00000 -0.00126 -0.00276 2.02358 A28 1.77060 0.00054 0.00000 -0.02239 -0.02189 1.74872 A29 2.22471 0.00166 0.00000 -0.01893 -0.01935 2.20536 A30 1.44244 0.00069 0.00000 -0.02302 -0.02231 1.42012 A31 1.97393 -0.00040 0.00000 0.00556 0.00526 1.97918 A32 1.90835 0.00013 0.00000 -0.00292 -0.00294 1.90541 A33 1.91811 0.00027 0.00000 0.00289 0.00294 1.92105 A34 1.88300 -0.00001 0.00000 -0.00804 -0.00786 1.87514 A35 1.91736 0.00059 0.00000 0.00632 0.00620 1.92356 A36 1.85923 -0.00060 0.00000 -0.00470 -0.00455 1.85468 A37 1.91087 0.00022 0.00000 -0.00576 -0.00546 1.90541 A38 2.35014 -0.00019 0.00000 0.00333 0.00320 2.35334 A39 1.57595 -0.00005 0.00000 0.03122 0.03130 1.60725 A40 2.02210 -0.00003 0.00000 0.00250 0.00232 2.02442 A41 1.54901 -0.00024 0.00000 -0.01059 -0.01042 1.53858 A42 1.57214 0.00038 0.00000 -0.01660 -0.01680 1.55534 A43 1.77511 0.00041 0.00000 -0.03201 -0.03195 1.74316 A44 1.87286 0.00025 0.00000 0.00047 0.00031 1.87318 A45 0.87304 0.00139 0.00000 -0.00741 -0.00770 0.86534 A46 2.32949 0.00132 0.00000 -0.03585 -0.03638 2.29310 A47 1.55802 -0.00028 0.00000 0.00731 0.00744 1.56546 A48 1.45188 0.00045 0.00000 -0.05560 -0.05465 1.39723 A49 1.59913 0.00012 0.00000 -0.02988 -0.03006 1.56907 A50 2.31978 0.00103 0.00000 -0.00380 -0.00391 2.31588 A51 1.39293 0.00029 0.00000 -0.06009 -0.05908 1.33384 A52 1.85692 -0.00028 0.00000 0.00796 0.00779 1.86470 A53 2.08063 -0.00042 0.00000 0.02052 0.01647 2.09711 A54 2.14951 -0.00033 0.00000 0.03716 0.03577 2.18528 A55 0.87282 0.00139 0.00000 -0.00738 -0.00768 0.86515 A56 1.55666 -0.00028 0.00000 0.00725 0.00739 1.56405 A57 2.32930 0.00133 0.00000 -0.03501 -0.03555 2.29375 A58 1.45318 0.00046 0.00000 -0.05578 -0.05483 1.39835 A59 1.87397 0.00024 0.00000 0.00011 -0.00004 1.87392 A60 1.77590 0.00043 0.00000 -0.03136 -0.03130 1.74460 A61 2.32090 0.00103 0.00000 -0.00415 -0.00425 2.31665 A62 1.60187 0.00012 0.00000 -0.02960 -0.02978 1.57208 A63 1.38953 0.00029 0.00000 -0.05969 -0.05870 1.33083 A64 1.85672 -0.00028 0.00000 0.00800 0.00783 1.86454 A65 2.14944 -0.00033 0.00000 0.03721 0.03583 2.18526 A66 2.08093 -0.00043 0.00000 0.02014 0.01612 2.09705 A67 1.91099 0.00022 0.00000 -0.00581 -0.00550 1.90549 A68 2.35011 -0.00018 0.00000 0.00340 0.00324 2.35335 A69 1.57740 -0.00008 0.00000 0.03026 0.03032 1.60772 A70 2.02200 -0.00003 0.00000 0.00250 0.00232 2.02433 A71 1.55819 -0.00025 0.00000 -0.01261 -0.01244 1.54575 A72 1.56333 0.00040 0.00000 -0.01394 -0.01413 1.54920 A73 1.88891 0.00012 0.00000 -0.00408 -0.00440 1.88450 A74 1.84996 -0.00157 0.00000 0.00886 0.00864 1.85860 A75 1.85301 -0.00159 0.00000 0.00808 0.00784 1.86085 D1 -0.64978 -0.00176 0.00000 0.06043 0.06114 -0.58864 D2 2.99267 0.00152 0.00000 -0.02895 -0.02875 2.96392 D3 1.14215 -0.00041 0.00000 0.00973 0.00974 1.15189 D4 1.22156 0.00001 0.00000 0.01764 0.01742 1.23898 D5 1.46340 -0.00186 0.00000 0.05468 0.05530 1.51869 D6 -1.17733 0.00142 0.00000 -0.03470 -0.03460 -1.21193 D7 -3.02786 -0.00052 0.00000 0.00399 0.00389 -3.02396 D8 -2.94845 -0.00010 0.00000 0.01189 0.01157 -2.93688 D9 -2.79912 -0.00228 0.00000 0.04759 0.04839 -2.75073 D10 0.84334 0.00100 0.00000 -0.04180 -0.04150 0.80183 D11 -1.00719 -0.00094 0.00000 -0.00311 -0.00301 -1.01020 D12 -0.92778 -0.00051 0.00000 0.00479 0.00467 -0.92311 D13 -0.00262 -0.00001 0.00000 0.00035 0.00035 -0.00228 D14 2.09592 -0.00019 0.00000 -0.00826 -0.00825 2.08766 D15 -2.15232 -0.00069 0.00000 -0.01398 -0.01377 -2.16609 D16 -2.10142 0.00018 0.00000 0.00896 0.00895 -2.09247 D17 -0.00288 0.00000 0.00000 0.00035 0.00035 -0.00253 D18 2.03207 -0.00050 0.00000 -0.00537 -0.00517 2.02690 D19 2.14646 0.00070 0.00000 0.01508 0.01487 2.16133 D20 -2.03818 0.00051 0.00000 0.00647 0.00627 -2.03192 D21 -0.00324 0.00001 0.00000 0.00075 0.00075 -0.00249 D22 0.71405 -0.00050 0.00000 0.01980 0.01967 0.73372 D23 -1.46826 -0.00060 0.00000 0.00617 0.00633 -1.46193 D24 2.74937 -0.00054 0.00000 0.01089 0.01096 2.76033 D25 0.68115 0.00180 0.00000 -0.06349 -0.06427 0.61688 D26 -2.58107 0.00115 0.00000 -0.09897 -0.10016 -2.68123 D27 -2.97874 -0.00157 0.00000 0.02453 0.02504 -2.95370 D28 0.04223 -0.00222 0.00000 -0.01094 -0.01085 0.03138 D29 -1.59707 -0.00037 0.00000 -0.02763 -0.02713 -1.62420 D30 1.42390 -0.00102 0.00000 -0.06310 -0.06302 1.36088 D31 0.88180 -0.00017 0.00000 -0.00895 -0.00902 0.87278 D32 -1.06419 -0.00011 0.00000 -0.00456 -0.00459 -1.06879 D33 -0.00050 0.00000 0.00000 -0.00004 -0.00004 -0.00054 D34 3.01915 -0.00060 0.00000 -0.03471 -0.03416 2.98499 D35 0.81173 -0.00183 0.00000 0.04682 0.04721 0.85894 D36 -3.01898 0.00059 0.00000 0.03402 0.03347 -2.98551 D37 0.00067 -0.00001 0.00000 -0.00065 -0.00065 0.00002 D38 -2.20675 -0.00125 0.00000 0.08088 0.08072 -2.12603 D39 -0.81363 0.00183 0.00000 -0.04669 -0.04708 -0.86070 D40 2.20603 0.00124 0.00000 -0.08135 -0.08120 2.12483 D41 -0.00140 0.00000 0.00000 0.00018 0.00018 -0.00122 D42 2.69166 0.00034 0.00000 -0.00981 -0.00979 2.68187 D43 1.95971 -0.00020 0.00000 0.00518 0.00469 1.96439 D44 0.00256 0.00000 0.00000 -0.00029 -0.00029 0.00227 D45 -2.15348 0.00033 0.00000 -0.04203 -0.04149 -2.19498 D46 -1.35568 0.00061 0.00000 -0.06345 -0.06255 -1.41823 D47 -2.08763 0.00007 0.00000 -0.04846 -0.04807 -2.13570 D48 2.23842 0.00027 0.00000 -0.05393 -0.05306 2.18536 D49 0.08237 0.00060 0.00000 -0.09567 -0.09426 -0.01189 D50 -0.68184 -0.00179 0.00000 0.06377 0.06455 -0.61728 D51 2.97846 0.00157 0.00000 -0.02426 -0.02477 2.95369 D52 1.59753 0.00038 0.00000 0.02774 0.02724 1.62477 D53 2.57925 -0.00114 0.00000 0.09982 0.10102 2.68028 D54 -0.04363 0.00223 0.00000 0.01179 0.01170 -0.03193 D55 -1.42456 0.00104 0.00000 0.06378 0.06371 -1.36085 D56 -2.69203 -0.00034 0.00000 0.00999 0.00996 -2.68207 D57 0.00256 0.00000 0.00000 -0.00029 -0.00029 0.00227 D58 -1.95284 0.00020 0.00000 -0.00617 -0.00568 -1.95852 D59 2.15862 -0.00034 0.00000 0.04156 0.04104 2.19966 D60 1.35469 -0.00062 0.00000 0.06392 0.06300 1.41769 D61 -2.23390 -0.00028 0.00000 0.05364 0.05274 -2.18116 D62 2.09388 -0.00008 0.00000 0.04776 0.04736 2.14124 D63 -0.07785 -0.00061 0.00000 0.09549 0.09408 0.01623 D64 0.65379 0.00176 0.00000 -0.06103 -0.06174 0.59205 D65 -1.45916 0.00187 0.00000 -0.05531 -0.05592 -1.51507 D66 2.80391 0.00227 0.00000 -0.04860 -0.04941 2.75450 D67 -2.98912 -0.00151 0.00000 0.02839 0.02819 -2.96092 D68 1.18112 -0.00141 0.00000 0.03411 0.03402 1.21514 D69 -0.83900 -0.00100 0.00000 0.04082 0.04053 -0.79847 D70 -1.13892 0.00042 0.00000 -0.01022 -0.01023 -1.14914 D71 3.03132 0.00052 0.00000 -0.00450 -0.00440 3.02692 D72 1.01120 0.00093 0.00000 0.00220 0.00211 1.01330 D73 -1.22118 -0.00001 0.00000 -0.01773 -0.01753 -1.23870 D74 2.94906 0.00010 0.00000 -0.01201 -0.01170 2.93736 D75 0.92894 0.00050 0.00000 -0.00531 -0.00519 0.92375 D76 1.06975 0.00010 0.00000 0.00389 0.00392 1.07367 D77 -0.87674 0.00015 0.00000 0.00815 0.00821 -0.86853 D78 1.46175 0.00060 0.00000 -0.00539 -0.00554 1.45621 D79 -0.72081 0.00051 0.00000 -0.01886 -0.01871 -0.73952 D80 -2.75591 0.00055 0.00000 -0.01001 -0.01008 -2.76598 D81 -1.94056 -0.00011 0.00000 0.00244 0.00255 -1.93801 D82 -1.81688 0.00021 0.00000 -0.00640 -0.00600 -1.82287 D83 -2.35477 -0.00085 0.00000 0.00777 0.00766 -2.34711 D84 0.01749 0.00024 0.00000 -0.00717 -0.00730 0.01019 D85 2.54567 -0.00128 0.00000 0.09521 0.09559 2.64125 D86 1.18672 0.00010 0.00000 0.00983 0.00987 1.19659 D87 1.31041 0.00041 0.00000 0.00099 0.00132 1.31173 D88 0.77251 -0.00065 0.00000 0.01515 0.01498 0.78749 D89 -3.13842 0.00044 0.00000 0.00021 0.00002 -3.13840 D90 -0.61023 -0.00107 0.00000 0.10260 0.10290 -0.50733 D91 -0.39105 -0.00038 0.00000 0.00227 0.00239 -0.38866 D92 -0.26737 -0.00006 0.00000 -0.00657 -0.00615 -0.27352 D93 -0.80527 -0.00112 0.00000 0.00760 0.00751 -0.79776 D94 1.56699 -0.00003 0.00000 -0.00735 -0.00745 1.55954 D95 -2.18801 -0.00155 0.00000 0.09504 0.09543 -2.09258 D96 -0.02634 -0.00040 0.00000 0.01080 0.01095 -0.01540 D97 3.12656 -0.00056 0.00000 0.00494 0.00515 3.13171 D98 -1.59490 -0.00025 0.00000 -0.01871 -0.01870 -1.61360 D99 -0.07169 -0.00038 0.00000 0.00299 0.00279 -0.06889 D100 1.83915 -0.00016 0.00000 -0.00341 -0.00347 1.83568 D101 -2.42185 -0.00020 0.00000 -0.00042 -0.00036 -2.42222 D102 -0.47714 -0.00078 0.00000 0.00117 0.00168 -0.47546 D103 -0.00340 0.00000 0.00000 0.00043 0.00043 -0.00297 D104 -0.00739 -0.00006 0.00000 0.00695 0.00714 -0.00025 D105 1.88722 0.00046 0.00000 -0.03144 -0.03152 1.85569 D106 -1.89796 -0.00118 0.00000 0.06750 0.06816 -1.82980 D107 -0.00133 0.00000 0.00000 0.00013 0.00013 -0.00119 D108 0.47242 0.00078 0.00000 -0.00061 -0.00112 0.47130 D109 0.46843 0.00072 0.00000 0.00591 0.00559 0.47402 D110 2.36303 0.00124 0.00000 -0.03248 -0.03307 2.32996 D111 -1.42215 -0.00040 0.00000 0.06646 0.06662 -1.35553 D112 -0.47646 -0.00073 0.00000 -0.00493 -0.00461 -0.48107 D113 -0.00272 0.00005 0.00000 -0.00568 -0.00586 -0.00858 D114 -0.00671 0.00000 0.00000 0.00085 0.00085 -0.00586 D115 1.88789 0.00051 0.00000 -0.03754 -0.03781 1.85009 D116 -1.89728 -0.00113 0.00000 0.06139 0.06188 -1.83540 D117 -2.36649 -0.00123 0.00000 0.03362 0.03422 -2.33228 D118 -1.89275 -0.00045 0.00000 0.03288 0.03296 -1.85979 D119 -1.89674 -0.00051 0.00000 0.03941 0.03967 -1.85707 D120 -0.00214 0.00001 0.00000 0.00101 0.00101 -0.00112 D121 2.49587 -0.00163 0.00000 0.09995 0.10070 2.59657 D122 1.41882 0.00039 0.00000 -0.06589 -0.06605 1.35278 D123 1.89257 0.00117 0.00000 -0.06664 -0.06730 1.82527 D124 1.88858 0.00112 0.00000 -0.06011 -0.06059 1.82798 D125 -2.50000 0.00163 0.00000 -0.09850 -0.09925 -2.59925 D126 -0.00199 -0.00001 0.00000 0.00043 0.00044 -0.00156 D127 1.81816 -0.00023 0.00000 0.00517 0.00477 1.82293 D128 -1.30843 -0.00043 0.00000 -0.00246 -0.00280 -1.31123 D129 0.25840 0.00006 0.00000 0.00784 0.00742 0.26582 D130 1.94564 0.00009 0.00000 -0.00431 -0.00440 1.94124 D131 -1.18095 -0.00011 0.00000 -0.01194 -0.01198 -1.19292 D132 0.38588 0.00038 0.00000 -0.00163 -0.00175 0.38412 D133 2.36080 0.00084 0.00000 -0.00981 -0.00971 2.35109 D134 -0.76579 0.00064 0.00000 -0.01744 -0.01728 -0.78307 D135 0.80103 0.00113 0.00000 -0.00714 -0.00706 0.79397 D136 -0.01387 -0.00025 0.00000 0.00544 0.00557 -0.00829 D137 -3.14045 -0.00045 0.00000 -0.00219 -0.00200 3.14073 D138 -1.57363 0.00004 0.00000 0.00812 0.00822 -1.56541 D139 -2.54203 0.00127 0.00000 -0.09659 -0.09694 -2.63896 D140 0.61457 0.00107 0.00000 -0.10422 -0.10451 0.51006 D141 2.18139 0.00156 0.00000 -0.09391 -0.09429 2.08711 D142 0.02497 0.00040 0.00000 -0.01012 -0.01028 0.01469 D143 -3.12848 0.00056 0.00000 -0.00406 -0.00428 -3.13276 D144 1.59832 0.00023 0.00000 0.01759 0.01756 1.61588 D145 0.08060 0.00037 0.00000 -0.00397 -0.00380 0.07680 D146 -1.83034 0.00015 0.00000 0.00221 0.00228 -1.82806 D147 2.43069 0.00019 0.00000 -0.00072 -0.00075 2.42993 Item Value Threshold Converged? Maximum Force 0.009467 0.000450 NO RMS Force 0.001450 0.000300 NO Maximum Displacement 0.112527 0.001800 NO RMS Displacement 0.021468 0.001200 NO Predicted change in Energy= 4.150566D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973133 -0.756804 1.441561 2 6 0 -1.365531 -1.355206 0.135199 3 6 0 -2.318010 -0.702729 -0.662362 4 6 0 -2.322836 0.684424 -0.668243 5 6 0 -1.375315 1.350111 0.124298 6 6 0 -0.980308 0.765284 1.435958 7 1 0 -1.702733 -1.127283 2.215333 8 1 0 -1.208472 -2.442055 0.036106 9 1 0 -2.937639 -1.269493 -1.372119 10 1 0 -2.946387 1.240803 -1.382747 11 1 0 -1.225654 2.437129 0.016154 12 1 0 -1.715372 1.134511 2.205182 13 6 0 1.423493 -1.137563 -0.233913 14 6 0 0.287223 -0.711485 -1.092343 15 6 0 0.283817 0.707601 -1.095347 16 6 0 1.417133 1.142537 -0.237411 17 8 0 2.073784 0.005084 0.273947 18 1 0 -0.042909 -1.344285 -1.920357 19 1 0 -0.048050 1.335288 -1.926554 20 8 0 1.885088 -2.213818 0.111620 21 8 0 1.872099 2.222360 0.105796 22 1 0 0.025704 1.156822 1.748493 23 1 0 0.037401 -1.136180 1.754461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489511 0.000000 3 C 2.497621 1.403227 0.000000 4 C 2.889655 2.392079 1.387173 0.000000 5 C 2.517146 2.705357 2.391999 1.403231 0.000000 6 C 1.522115 2.517310 2.889197 2.497315 1.489465 7 H 1.126186 2.119578 2.973203 3.461476 3.258391 8 H 2.206980 1.102600 2.178116 3.393049 3.796859 9 H 3.469716 2.179651 1.099507 2.165921 3.397418 10 H 3.982571 3.397429 2.165901 1.099495 2.179771 11 H 3.506673 3.796780 3.392983 2.178115 1.102588 12 H 2.170508 3.256671 3.458530 2.971222 2.119481 13 C 2.948899 2.821749 3.790975 4.188467 3.761670 14 C 2.830409 2.157042 2.640492 2.990122 2.914520 15 C 3.187523 2.913719 2.990988 2.641514 2.157098 16 C 3.484223 3.757762 4.187706 3.792473 2.823417 17 O 3.350746 3.701152 4.545935 4.547470 3.705101 18 H 3.537363 2.444331 2.677728 3.298714 3.635339 19 H 4.071464 3.636665 3.302182 2.679854 2.442917 20 O 3.472904 3.362186 4.533042 5.168618 4.830319 21 O 4.330707 4.825151 5.167516 4.534519 3.362566 22 H 2.180332 3.293712 3.842284 3.402854 2.153654 23 H 1.123838 2.153648 3.402481 3.841199 3.291632 6 7 8 9 10 6 C 0.000000 7 H 2.170514 0.000000 8 H 3.506946 2.592672 0.000000 9 H 3.982055 3.796712 2.519527 0.000000 10 H 3.469392 4.483378 4.312416 2.510333 0.000000 11 H 2.207057 4.215331 4.879254 4.312452 2.519731 12 H 1.126212 2.261852 4.213509 4.479983 3.794724 13 C 3.491068 3.971423 2.949889 4.509145 5.106103 14 C 3.190578 3.882465 2.550563 3.284719 3.788402 15 C 2.829990 4.274784 3.664347 3.789892 3.286506 16 C 2.947915 4.571826 4.451731 5.105829 4.512400 17 O 3.354944 4.394692 4.101007 5.426641 5.428973 18 H 4.073555 4.461618 2.528118 2.947138 3.924524 19 H 3.535604 5.094846 4.412134 3.929631 2.950425 20 O 4.340439 4.298677 3.102887 5.133413 6.124597 21 O 3.468230 5.333823 5.590307 6.124610 5.137803 22 H 1.123850 2.902166 4.172214 4.940306 4.317990 23 H 2.180078 1.800153 2.492038 4.317886 4.939141 11 12 13 14 15 11 H 0.000000 12 H 2.593931 0.000000 13 C 4.456336 4.578643 0.000000 14 C 3.664878 4.276886 1.486457 0.000000 15 C 2.550530 3.882331 2.333571 1.419093 0.000000 16 C 2.953740 3.972267 2.280111 2.333453 1.486482 17 O 4.107017 4.400338 1.409412 2.360512 2.360609 18 H 4.409994 5.095255 2.244362 1.093174 2.235537 19 H 2.524860 4.459990 3.338482 2.235530 1.093175 20 O 5.596171 5.343933 1.220979 2.501940 3.543377 21 O 3.106482 4.296601 3.406718 3.543277 2.501975 22 H 2.491200 1.800113 3.338854 3.410177 2.890648 23 H 4.169598 2.903687 2.423816 2.889129 3.403182 16 17 18 19 20 16 C 0.000000 17 O 1.409424 0.000000 18 H 3.338909 3.334090 0.000000 19 H 2.244352 3.333740 2.679585 0.000000 20 O 3.406747 2.232819 2.932949 4.526293 0.000000 21 O 1.220984 2.232770 4.526975 2.933311 4.436201 22 H 2.424890 2.774061 4.440800 3.680116 4.183046 23 H 3.326223 2.764282 3.681582 4.434560 2.697068 21 22 23 21 O 0.000000 22 H 2.691281 0.000000 23 H 4.167013 2.293039 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 -0.963737 -0.757478 1.440868 2 6 0 -1.359354 -1.354352 0.134778 3 6 0 -2.312974 -0.700367 -0.660182 4 6 0 -2.316689 0.686794 -0.664769 5 6 0 -1.366972 1.350982 0.126401 6 6 0 -0.969692 0.764620 1.436689 7 1 0 -1.692014 -1.128085 2.215824 8 1 0 -1.203383 -2.441235 0.034350 9 1 0 -2.934546 -1.265972 -1.369163 10 1 0 -2.941285 1.244339 -1.377449 11 1 0 -1.216658 2.437977 0.018950 12 1 0 -1.702844 1.133727 2.207792 13 6 0 1.429065 -1.138618 -0.239976 14 6 0 0.291345 -0.710827 -1.095628 15 6 0 0.289082 0.708262 -1.097312 16 6 0 1.424543 1.141488 -0.241350 17 8 0 2.081343 0.003032 0.267578 18 1 0 -0.041033 -1.342593 -1.923534 19 1 0 -0.044018 1.336988 -1.927240 20 8 0 1.890512 -2.215566 0.103593 21 8 0 1.881101 2.220625 0.101902 22 1 0 0.037289 1.155055 1.747477 23 1 0 0.047143 -1.137959 1.751299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216436 0.8794976 0.6747192 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 470.4530138713 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) = -0.505114154411E-01 A.U. after 15 cycles Convg = 0.2657D-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=2.99D-07 Max=2.11D-06 LinEq1: Iter= 9 NonCon= 9 RMS=5.37D-08 Max=6.04D-07 LinEq1: Iter= 10 NonCon= 2 RMS=1.28D-08 Max=1.35D-07 LinEq1: Iter= 11 NonCon= 0 RMS=3.13D-09 Max=3.38D-08 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.54 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 -0.000371838 0.000040801 0.000386092 2 6 0.005121986 0.001892048 -0.005769975 3 6 0.000797280 -0.003345478 0.000953484 4 6 0.000770393 0.003344924 0.000946855 5 6 0.005141469 -0.001906414 -0.005746306 6 6 -0.000380632 -0.000027381 0.000409249 7 1 0.000001746 0.000024609 -0.000043497 8 1 -0.000169191 0.000298573 -0.000000557 9 1 0.000206530 -0.000269540 0.000092370 10 1 0.000218643 0.000278886 0.000082624 11 1 -0.000168552 -0.000299378 0.000010455 12 1 0.000005748 -0.000024247 -0.000044442 13 6 0.000469815 -0.000512455 0.000747312 14 6 -0.005896867 -0.001119491 0.003517695 15 6 -0.005933230 0.001117298 0.003477229 16 6 0.000465491 0.000534955 0.000752798 17 8 0.000043977 0.000003216 0.000025001 18 1 -0.000365267 0.000014809 0.000417721 19 1 -0.000360600 -0.000015297 0.000404050 20 8 0.000005504 0.000191913 -0.000240616 21 8 0.000025090 -0.000189222 -0.000262957 22 1 0.000185719 -0.000014287 -0.000064512 23 1 0.000186788 -0.000018844 -0.000050070 ------------------------------------------------------------------- Cartesian Forces: Max 0.005933230 RMS 0.001913518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002411753 RMS 0.000426034 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 --- -0.04021 0.00065 0.00217 0.00395 0.00478 Eigenvalues --- 0.00600 0.00804 0.00835 0.00858 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 0.03966 0.04042 0.05261 Eigenvalues --- 0.05485 0.05901 0.05949 0.06356 0.07851 Eigenvalues --- 0.09346 0.10119 0.10648 0.11208 0.15689 Eigenvalues --- 0.23598 0.24470 0.25295 0.26341 0.27508 Eigenvalues --- 0.27721 0.29829 0.30037 0.30552 0.31450 Eigenvalues --- 0.33450 0.33906 0.34234 0.35882 0.36217 Eigenvalues --- 0.36766 0.37010 0.42219 0.44688 0.53015 Eigenvalues --- 0.64456 1.17017 1.17790 Eigenvectors required to have negative eigenvalues: R17 R7 R22 R21 R8 1 0.37112 0.37099 0.21684 0.21672 0.18694 R18 R14 R11 D121 D125 1 0.18669 0.13663 0.13661 0.12264 -0.12230 RFO step: Lambda0=5.753576817D-04 Lambda=-3.97946832D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00751108 RMS(Int)= 0.00012789 Iteration 2 RMS(Cart)= 0.00008732 RMS(Int)= 0.00007291 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81477 0.00054 0.00000 0.00045 0.00044 2.81520 R2 2.87638 0.00013 0.00000 -0.00008 -0.00008 2.87630 R3 2.12818 -0.00004 0.00000 -0.00002 -0.00002 2.12816 R4 2.12375 -0.00006 0.00000 0.00032 0.00033 2.12407 R5 2.65171 -0.00093 0.00000 -0.01664 -0.01660 2.63512 R6 2.08361 0.00011 0.00000 -0.00065 -0.00061 2.08300 R7 4.07622 -0.00228 0.00000 0.02385 0.02382 4.10004 R8 4.61912 -0.00170 0.00000 -0.03669 -0.03677 4.58234 R9 2.62138 0.00241 0.00000 0.01740 0.01749 2.63886 R10 2.07777 -0.00004 0.00000 -0.00002 -0.00002 2.07775 R11 4.98981 -0.00171 0.00000 -0.01175 -0.01172 4.97809 R12 2.65172 -0.00093 0.00000 -0.01665 -0.01661 2.63511 R13 2.07774 -0.00004 0.00000 0.00000 0.00000 2.07775 R14 4.99174 -0.00172 0.00000 -0.01300 -0.01296 4.97877 R15 2.81468 0.00055 0.00000 0.00052 0.00050 2.81518 R16 2.08359 0.00012 0.00000 -0.00063 -0.00060 2.08299 R17 4.07632 -0.00228 0.00000 0.02387 0.02383 4.10015 R18 4.61644 -0.00169 0.00000 -0.03492 -0.03500 4.58144 R19 2.12823 -0.00004 0.00000 -0.00006 -0.00006 2.12817 R20 2.12377 -0.00006 0.00000 0.00028 0.00029 2.12406 R21 4.81987 -0.00116 0.00000 0.01647 0.01641 4.83628 R22 4.81980 -0.00116 0.00000 0.01659 0.01654 4.83634 R23 2.80900 0.00078 0.00000 0.00307 0.00310 2.81209 R24 2.66340 -0.00005 0.00000 0.00045 0.00041 2.66381 R25 2.30732 -0.00024 0.00000 -0.00080 -0.00080 2.30651 R26 4.58035 -0.00078 0.00000 -0.01472 -0.01466 4.56568 R27 2.68170 0.00034 0.00000 -0.01682 -0.01685 2.66484 R28 2.06580 0.00057 0.00000 -0.00123 -0.00112 2.06468 R29 2.80904 0.00079 0.00000 0.00304 0.00306 2.81210 R30 2.06580 0.00057 0.00000 -0.00123 -0.00113 2.06468 R31 2.66343 -0.00005 0.00000 0.00044 0.00040 2.66383 R32 2.30733 -0.00023 0.00000 -0.00081 -0.00081 2.30651 R33 4.58238 -0.00078 0.00000 -0.01578 -0.01572 4.56665 A1 1.97933 -0.00002 0.00000 0.00180 0.00179 1.98112 A2 1.87524 -0.00004 0.00000 -0.00224 -0.00222 1.87301 A3 1.92351 0.00012 0.00000 0.00072 0.00071 1.92423 A4 1.90545 0.00010 0.00000 -0.00033 -0.00033 1.90512 A5 1.92072 -0.00003 0.00000 -0.00032 -0.00032 1.92040 A6 1.85479 -0.00014 0.00000 0.00021 0.00022 1.85501 A7 2.08346 -0.00009 0.00000 0.00573 0.00565 2.08911 A8 2.02339 -0.00013 0.00000 -0.00130 -0.00137 2.02202 A9 1.74911 0.00003 0.00000 -0.00680 -0.00673 1.74238 A10 2.20583 0.00034 0.00000 -0.00307 -0.00318 2.20265 A11 2.09896 -0.00014 0.00000 0.00392 0.00385 2.10281 A12 1.45779 0.00020 0.00000 -0.01023 -0.01016 1.44763 A13 1.42200 0.00026 0.00000 -0.00495 -0.00487 1.41713 A14 2.05980 -0.00023 0.00000 0.00170 0.00166 2.06146 A15 2.10568 0.00005 0.00000 0.00195 0.00209 2.10777 A16 2.10687 0.00015 0.00000 -0.00532 -0.00549 2.10138 A17 1.57685 -0.00021 0.00000 -0.00345 -0.00346 1.57339 A18 2.03667 0.00022 0.00000 -0.01589 -0.01601 2.02065 A19 2.05969 -0.00023 0.00000 0.00179 0.00175 2.06144 A20 2.10686 0.00015 0.00000 -0.00532 -0.00550 2.10136 A21 1.57682 -0.00020 0.00000 -0.00338 -0.00340 1.57342 A22 2.10589 0.00004 0.00000 0.00178 0.00194 2.10782 A23 2.03770 0.00021 0.00000 -0.01672 -0.01684 2.02086 A24 2.08309 -0.00009 0.00000 0.00600 0.00592 2.08901 A25 2.09897 -0.00014 0.00000 0.00391 0.00385 2.10282 A26 1.46041 0.00020 0.00000 -0.01198 -0.01191 1.44850 A27 2.02358 -0.00013 0.00000 -0.00143 -0.00151 2.02208 A28 1.74872 0.00003 0.00000 -0.00655 -0.00649 1.74222 A29 2.20536 0.00034 0.00000 -0.00279 -0.00290 2.20246 A30 1.42012 0.00026 0.00000 -0.00370 -0.00361 1.41651 A31 1.97918 -0.00002 0.00000 0.00193 0.00190 1.98108 A32 1.90541 0.00010 0.00000 -0.00031 -0.00031 1.90510 A33 1.92105 -0.00003 0.00000 -0.00057 -0.00057 1.92048 A34 1.87514 -0.00003 0.00000 -0.00218 -0.00216 1.87298 A35 1.92356 0.00012 0.00000 0.00067 0.00066 1.92422 A36 1.85468 -0.00013 0.00000 0.00032 0.00033 1.85502 A37 1.90541 0.00014 0.00000 -0.00213 -0.00210 1.90331 A38 2.35334 -0.00010 0.00000 0.00032 0.00028 2.35362 A39 1.60725 -0.00012 0.00000 0.00487 0.00488 1.61213 A40 2.02442 -0.00003 0.00000 0.00186 0.00184 2.02626 A41 1.53858 -0.00002 0.00000 -0.00077 -0.00076 1.53782 A42 1.55534 0.00020 0.00000 0.00262 0.00260 1.55794 A43 1.74316 0.00014 0.00000 -0.00557 -0.00559 1.73758 A44 1.87318 0.00019 0.00000 0.00191 0.00189 1.87506 A45 0.86534 0.00007 0.00000 -0.00269 -0.00271 0.86263 A46 2.29310 0.00012 0.00000 -0.00741 -0.00745 2.28565 A47 1.56546 0.00021 0.00000 0.00299 0.00300 1.56846 A48 1.39723 0.00004 0.00000 -0.02586 -0.02572 1.37151 A49 1.56907 0.00008 0.00000 -0.00565 -0.00566 1.56341 A50 2.31588 0.00030 0.00000 0.00031 0.00030 2.31618 A51 1.33384 -0.00002 0.00000 -0.02855 -0.02842 1.30542 A52 1.86470 -0.00015 0.00000 0.00259 0.00257 1.86728 A53 2.09711 -0.00002 0.00000 0.00468 0.00415 2.10125 A54 2.18528 -0.00002 0.00000 0.01318 0.01293 2.19821 A55 0.86515 0.00007 0.00000 -0.00257 -0.00260 0.86255 A56 1.56405 0.00020 0.00000 0.00384 0.00387 1.56791 A57 2.29375 0.00012 0.00000 -0.00764 -0.00770 2.28605 A58 1.39835 0.00004 0.00000 -0.02664 -0.02650 1.37185 A59 1.87392 0.00019 0.00000 0.00131 0.00130 1.87522 A60 1.74460 0.00014 0.00000 -0.00635 -0.00636 1.73824 A61 2.31665 0.00030 0.00000 -0.00030 -0.00031 2.31634 A62 1.57208 0.00008 0.00000 -0.00751 -0.00752 1.56456 A63 1.33083 -0.00002 0.00000 -0.02657 -0.02644 1.30439 A64 1.86454 -0.00016 0.00000 0.00270 0.00269 1.86723 A65 2.18526 -0.00002 0.00000 0.01319 0.01296 2.19822 A66 2.09705 -0.00002 0.00000 0.00469 0.00414 2.10120 A67 1.90549 0.00014 0.00000 -0.00219 -0.00216 1.90333 A68 2.35335 -0.00010 0.00000 0.00033 0.00028 2.35363 A69 1.60772 -0.00013 0.00000 0.00438 0.00438 1.61210 A70 2.02433 -0.00003 0.00000 0.00191 0.00190 2.02623 A71 1.54575 -0.00003 0.00000 -0.00579 -0.00578 1.53997 A72 1.54920 0.00022 0.00000 0.00715 0.00714 1.55633 A73 1.88450 0.00003 0.00000 -0.00099 -0.00101 1.88349 A74 1.85860 -0.00026 0.00000 0.00490 0.00488 1.86348 A75 1.86085 -0.00027 0.00000 0.00327 0.00325 1.86409 D1 -0.58864 -0.00063 0.00000 0.01484 0.01489 -0.57375 D2 2.96392 0.00030 0.00000 -0.00708 -0.00707 2.95685 D3 1.15189 -0.00023 0.00000 0.00015 0.00014 1.15203 D4 1.23898 -0.00015 0.00000 0.00269 0.00268 1.24165 D5 1.51869 -0.00055 0.00000 0.01401 0.01405 1.53274 D6 -1.21193 0.00038 0.00000 -0.00791 -0.00790 -1.21984 D7 -3.02396 -0.00014 0.00000 -0.00068 -0.00069 -3.02466 D8 -2.93688 -0.00007 0.00000 0.00186 0.00184 -2.93504 D9 -2.75073 -0.00067 0.00000 0.01338 0.01345 -2.73728 D10 0.80183 0.00026 0.00000 -0.00853 -0.00850 0.79333 D11 -1.01020 -0.00026 0.00000 -0.00131 -0.00130 -1.01149 D12 -0.92311 -0.00019 0.00000 0.00123 0.00124 -0.92187 D13 -0.00228 0.00000 0.00000 0.00158 0.00158 -0.00070 D14 2.08766 0.00001 0.00000 -0.00015 -0.00014 2.08752 D15 -2.16609 -0.00011 0.00000 -0.00027 -0.00024 -2.16634 D16 -2.09247 -0.00001 0.00000 0.00348 0.00347 -2.08900 D17 -0.00253 0.00000 0.00000 0.00175 0.00175 -0.00078 D18 2.02690 -0.00012 0.00000 0.00163 0.00165 2.02855 D19 2.16133 0.00012 0.00000 0.00360 0.00358 2.16491 D20 -2.03192 0.00013 0.00000 0.00187 0.00186 -2.03006 D21 -0.00249 0.00000 0.00000 0.00175 0.00175 -0.00073 D22 0.73372 -0.00008 0.00000 0.00592 0.00590 0.73962 D23 -1.46193 -0.00012 0.00000 0.00332 0.00332 -1.45861 D24 2.76033 -0.00014 0.00000 0.00376 0.00376 2.76409 D25 0.61688 0.00059 0.00000 -0.01671 -0.01676 0.60012 D26 -2.68123 0.00033 0.00000 -0.02926 -0.02934 -2.71057 D27 -2.95370 -0.00038 0.00000 0.00496 0.00501 -2.94869 D28 0.03138 -0.00064 0.00000 -0.00759 -0.00757 0.02380 D29 -1.62420 0.00008 0.00000 -0.00837 -0.00827 -1.63247 D30 1.36088 -0.00017 0.00000 -0.02091 -0.02085 1.34003 D31 0.87278 0.00000 0.00000 -0.00080 -0.00083 0.87195 D32 -1.06879 0.00006 0.00000 -0.00197 -0.00197 -1.07076 D33 -0.00054 0.00000 0.00000 0.00032 0.00032 -0.00022 D34 2.98499 -0.00027 0.00000 -0.01203 -0.01199 2.97300 D35 0.85894 -0.00044 0.00000 0.01278 0.01284 0.87178 D36 -2.98551 0.00027 0.00000 0.01219 0.01215 -2.97336 D37 0.00002 0.00000 0.00000 -0.00016 -0.00016 -0.00014 D38 -2.12603 -0.00018 0.00000 0.02465 0.02467 -2.10136 D39 -0.86070 0.00044 0.00000 -0.01163 -0.01170 -0.87240 D40 2.12483 0.00017 0.00000 -0.02399 -0.02401 2.10082 D41 -0.00122 0.00000 0.00000 0.00082 0.00082 -0.00040 D42 2.68187 0.00013 0.00000 -0.00196 -0.00196 2.67991 D43 1.96439 0.00002 0.00000 0.00224 0.00219 1.96658 D44 0.00227 0.00000 0.00000 -0.00152 -0.00152 0.00075 D45 -2.19498 0.00007 0.00000 -0.01781 -0.01779 -2.21277 D46 -1.41823 0.00025 0.00000 -0.01608 -0.01601 -1.43423 D47 -2.13570 0.00015 0.00000 -0.01188 -0.01186 -2.14756 D48 2.18536 0.00012 0.00000 -0.01564 -0.01556 2.16980 D49 -0.01189 0.00019 0.00000 -0.03193 -0.03184 -0.04372 D50 -0.61728 -0.00059 0.00000 0.01707 0.01712 -0.60016 D51 2.95369 0.00038 0.00000 -0.00489 -0.00494 2.94876 D52 1.62477 -0.00008 0.00000 0.00804 0.00795 1.63272 D53 2.68028 -0.00033 0.00000 0.03008 0.03017 2.71045 D54 -0.03193 0.00065 0.00000 0.00813 0.00811 -0.02382 D55 -1.36085 0.00018 0.00000 0.02105 0.02100 -1.33985 D56 -2.68207 -0.00013 0.00000 0.00212 0.00213 -2.67994 D57 0.00227 0.00000 0.00000 -0.00152 -0.00152 0.00075 D58 -1.95852 -0.00003 0.00000 -0.00619 -0.00612 -1.96464 D59 2.19966 -0.00007 0.00000 0.01473 0.01471 2.21437 D60 1.41769 -0.00025 0.00000 0.01652 0.01645 1.43413 D61 -2.18116 -0.00013 0.00000 0.01288 0.01280 -2.16836 D62 2.14124 -0.00015 0.00000 0.00821 0.00819 2.14943 D63 0.01623 -0.00020 0.00000 0.02913 0.02903 0.04526 D64 0.59205 0.00063 0.00000 -0.01723 -0.01727 0.57478 D65 -1.51507 0.00055 0.00000 -0.01654 -0.01658 -1.53165 D66 2.75450 0.00067 0.00000 -0.01606 -0.01611 2.73839 D67 -2.96092 -0.00030 0.00000 0.00499 0.00498 -2.95594 D68 1.21514 -0.00038 0.00000 0.00568 0.00568 1.22082 D69 -0.79847 -0.00027 0.00000 0.00616 0.00614 -0.79233 D70 -1.14914 0.00023 0.00000 -0.00208 -0.00207 -1.15121 D71 3.02692 0.00014 0.00000 -0.00138 -0.00137 3.02555 D72 1.01330 0.00026 0.00000 -0.00090 -0.00091 1.01239 D73 -1.23870 0.00015 0.00000 -0.00298 -0.00296 -1.24166 D74 2.93736 0.00007 0.00000 -0.00228 -0.00226 2.93510 D75 0.92375 0.00019 0.00000 -0.00180 -0.00180 0.92195 D76 1.07367 -0.00006 0.00000 -0.00126 -0.00127 1.07241 D77 -0.86853 -0.00001 0.00000 -0.00206 -0.00203 -0.87056 D78 1.45621 0.00012 0.00000 0.00053 0.00053 1.45674 D79 -0.73952 0.00008 0.00000 -0.00201 -0.00198 -0.74150 D80 -2.76598 0.00014 0.00000 0.00005 0.00005 -2.76593 D81 -1.93801 -0.00011 0.00000 -0.00110 -0.00106 -1.93907 D82 -1.82287 -0.00011 0.00000 -0.00322 -0.00318 -1.82605 D83 -2.34711 -0.00021 0.00000 0.00088 0.00088 -2.34623 D84 0.01019 0.00010 0.00000 -0.00042 -0.00043 0.00976 D85 2.64125 -0.00024 0.00000 0.03843 0.03841 2.67967 D86 1.19659 0.00000 0.00000 0.00827 0.00829 1.20488 D87 1.31173 0.00000 0.00000 0.00614 0.00618 1.31790 D88 0.78749 -0.00010 0.00000 0.01024 0.01024 0.79773 D89 -3.13840 0.00021 0.00000 0.00894 0.00893 -3.12947 D90 -0.50733 -0.00013 0.00000 0.04780 0.04777 -0.45956 D91 -0.38866 -0.00017 0.00000 -0.00029 -0.00025 -0.38891 D92 -0.27352 -0.00016 0.00000 -0.00241 -0.00237 -0.27589 D93 -0.79776 -0.00027 0.00000 0.00169 0.00170 -0.79606 D94 1.55954 0.00005 0.00000 0.00039 0.00038 1.55992 D95 -2.09258 -0.00030 0.00000 0.03924 0.03923 -2.05335 D96 -0.01540 -0.00017 0.00000 -0.00026 -0.00025 -0.01564 D97 3.13171 -0.00026 0.00000 -0.00764 -0.00763 3.12408 D98 -1.61360 -0.00004 0.00000 -0.00520 -0.00519 -1.61879 D99 -0.06889 -0.00010 0.00000 0.00006 0.00004 -0.06886 D100 1.83568 0.00005 0.00000 -0.00219 -0.00219 1.83349 D101 -2.42222 0.00000 0.00000 -0.00042 -0.00044 -2.42266 D102 -0.47546 0.00000 0.00000 0.00243 0.00245 -0.47301 D103 -0.00297 0.00000 0.00000 0.00198 0.00198 -0.00099 D104 -0.00025 0.00004 0.00000 0.00496 0.00497 0.00471 D105 1.85569 0.00017 0.00000 -0.00350 -0.00353 1.85216 D106 -1.82980 -0.00020 0.00000 0.03467 0.03477 -1.79502 D107 -0.00119 0.00000 0.00000 0.00079 0.00079 -0.00040 D108 0.47130 0.00000 0.00000 0.00034 0.00032 0.47162 D109 0.47402 0.00004 0.00000 0.00332 0.00331 0.47733 D110 2.32996 0.00017 0.00000 -0.00514 -0.00519 2.32478 D111 -1.35553 -0.00020 0.00000 0.03303 0.03312 -1.32241 D112 -0.48107 -0.00004 0.00000 0.00137 0.00139 -0.47968 D113 -0.00858 -0.00004 0.00000 0.00093 0.00091 -0.00767 D114 -0.00586 0.00000 0.00000 0.00391 0.00390 -0.00196 D115 1.85009 0.00013 0.00000 -0.00455 -0.00459 1.84549 D116 -1.83540 -0.00024 0.00000 0.03362 0.03371 -1.80169 D117 -2.33228 -0.00017 0.00000 0.00684 0.00689 -2.32538 D118 -1.85979 -0.00017 0.00000 0.00639 0.00642 -1.85337 D119 -1.85707 -0.00013 0.00000 0.00937 0.00941 -1.84766 D120 -0.00112 0.00000 0.00000 0.00091 0.00091 -0.00021 D121 2.59657 -0.00037 0.00000 0.03909 0.03922 2.63579 D122 1.35278 0.00020 0.00000 -0.03110 -0.03117 1.32160 D123 1.82527 0.00020 0.00000 -0.03154 -0.03165 1.79362 D124 1.82798 0.00024 0.00000 -0.02856 -0.02866 1.79933 D125 -2.59925 0.00037 0.00000 -0.03702 -0.03715 -2.63641 D126 -0.00156 0.00000 0.00000 0.00115 0.00115 -0.00041 D127 1.82293 0.00010 0.00000 0.00292 0.00287 1.82580 D128 -1.31123 -0.00001 0.00000 -0.00685 -0.00689 -1.31812 D129 0.26582 0.00017 0.00000 0.00760 0.00755 0.27336 D130 1.94124 0.00011 0.00000 -0.00137 -0.00139 1.93985 D131 -1.19292 -0.00001 0.00000 -0.01113 -0.01115 -1.20408 D132 0.38412 0.00017 0.00000 0.00332 0.00329 0.38741 D133 2.35109 0.00021 0.00000 -0.00386 -0.00386 2.34723 D134 -0.78307 0.00009 0.00000 -0.01362 -0.01362 -0.79669 D135 0.79397 0.00027 0.00000 0.00083 0.00082 0.79480 D136 -0.00829 -0.00011 0.00000 -0.00112 -0.00112 -0.00941 D137 3.14073 -0.00022 0.00000 -0.01089 -0.01088 3.12985 D138 -1.56541 -0.00004 0.00000 0.00356 0.00356 -1.56184 D139 -2.63896 0.00024 0.00000 -0.04020 -0.04019 -2.67915 D140 0.51006 0.00013 0.00000 -0.04997 -0.04995 0.46011 D141 2.08711 0.00031 0.00000 -0.03552 -0.03551 2.05160 D142 0.01469 0.00017 0.00000 0.00084 0.00082 0.01551 D143 -3.13276 0.00026 0.00000 0.00854 0.00852 -3.12424 D144 1.61588 0.00003 0.00000 0.00350 0.00349 1.61937 D145 0.07680 0.00009 0.00000 -0.00534 -0.00534 0.07146 D146 -1.82806 -0.00005 0.00000 -0.00292 -0.00293 -1.83098 D147 2.42993 -0.00001 0.00000 -0.00477 -0.00474 2.42520 Item Value Threshold Converged? Maximum Force 0.002412 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.047233 0.001800 NO RMS Displacement 0.007509 0.001200 NO Predicted change in Energy= 8.699263D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972788 -0.757834 1.441640 2 6 0 -1.373450 -1.358113 0.138388 3 6 0 -2.310504 -0.706976 -0.663129 4 6 0 -2.314972 0.689433 -0.668277 5 6 0 -1.382290 1.352408 0.128612 6 6 0 -0.978263 0.764217 1.436313 7 1 0 -1.699691 -1.127262 2.218429 8 1 0 -1.210711 -2.443767 0.038957 9 1 0 -2.916111 -1.267983 -1.389360 10 1 0 -2.924043 1.241164 -1.398699 11 1 0 -1.226493 2.438321 0.021274 12 1 0 -1.708438 1.133815 2.209954 13 6 0 1.420794 -1.136069 -0.231290 14 6 0 0.288026 -0.707089 -1.095721 15 6 0 0.284045 0.703073 -1.099932 16 6 0 1.414198 1.143533 -0.237850 17 8 0 2.069058 0.007089 0.278607 18 1 0 -0.065778 -1.351908 -1.903658 19 1 0 -0.073045 1.341057 -1.911839 20 8 0 1.883797 -2.212720 0.109592 21 8 0 1.870883 2.224772 0.096983 22 1 0 0.030330 1.154014 1.743212 23 1 0 0.038837 -1.138120 1.750506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489741 0.000000 3 C 2.494418 1.394445 0.000000 4 C 2.889254 2.393661 1.396426 0.000000 5 C 2.518900 2.710553 2.393637 1.394440 0.000000 6 C 1.522071 2.518941 2.889106 2.494330 1.489728 7 H 1.126173 2.118087 2.975417 3.465837 3.258350 8 H 2.206014 1.102278 2.172306 3.396545 3.801108 9 H 3.471500 2.173002 1.099499 2.170900 3.394597 10 H 3.983832 3.394586 2.170886 1.099496 2.173029 11 H 3.506739 3.801082 3.396526 2.172297 1.102271 12 H 2.170213 3.257807 3.464910 2.974823 2.118051 13 C 2.944655 2.827325 3.780633 4.180832 3.765545 14 C 2.833801 2.169645 2.634292 2.984725 2.920698 15 C 3.189587 2.920482 2.985083 2.634654 2.169707 16 C 3.483330 3.764408 4.180748 3.781293 2.828121 17 O 3.345233 3.705982 4.536223 4.536728 3.707315 18 H 3.516619 2.424871 2.644550 3.279041 3.629965 19 H 4.057179 3.630428 3.280235 2.645240 2.424395 20 O 3.471473 3.367617 4.522889 5.163064 4.835062 21 O 4.334802 4.833681 5.163033 4.523745 3.368256 22 H 2.179990 3.294972 3.838394 3.395815 2.154482 23 H 1.124011 2.154501 3.395721 3.838082 3.294370 6 7 8 9 10 6 C 0.000000 7 H 2.170221 0.000000 8 H 3.506822 2.592757 0.000000 9 H 3.983656 3.809936 2.516137 0.000000 10 H 3.471431 4.493562 4.310578 2.509177 0.000000 11 H 2.206032 4.214830 4.882146 4.310613 2.516185 12 H 1.126179 2.261110 4.214269 4.492456 3.809409 13 C 3.485321 3.967194 2.950919 4.490798 5.088388 14 C 3.190522 3.887307 2.559249 3.266086 3.768935 15 C 2.833673 4.277483 3.665237 3.769592 3.266594 16 C 2.944583 4.570134 4.453705 5.088512 4.491930 17 O 3.346594 4.387840 4.101343 5.409236 5.409931 18 H 4.057835 4.439791 2.505351 2.897575 3.892131 19 H 3.516005 5.079143 4.407356 3.893982 2.898531 20 O 4.337480 4.297302 3.103926 5.116493 6.108976 21 O 3.470541 5.337197 5.594180 6.109325 5.118189 22 H 1.124006 2.902245 4.169976 4.935645 4.313644 23 H 2.179930 1.800430 2.489073 4.313622 4.935296 11 12 13 14 15 11 H 0.000000 12 H 2.593131 0.000000 13 C 4.455130 4.572105 0.000000 14 C 3.665386 4.278117 1.488095 0.000000 15 C 2.559281 3.887271 2.330060 1.410174 0.000000 16 C 2.952435 3.967706 2.279622 2.330024 1.488098 17 O 4.103385 4.389658 1.409629 2.360276 2.360304 18 H 4.406638 5.079267 2.247953 1.092579 2.234121 19 H 2.504268 4.439216 3.345438 2.234128 1.092580 20 O 5.595882 5.339942 1.220553 2.503235 3.538926 21 O 3.105652 4.297252 3.406699 3.538897 2.503243 22 H 2.488799 1.800437 3.328142 3.404358 2.889842 23 H 4.169201 2.902714 2.416056 2.889445 3.402222 16 17 18 19 20 16 C 0.000000 17 O 1.409636 0.000000 18 H 3.345515 3.341658 0.000000 19 H 2.247921 3.341576 2.692987 0.000000 20 O 3.406710 2.233929 2.931726 4.532631 0.000000 21 O 1.220554 2.233915 4.532753 2.931752 4.437528 22 H 2.416569 2.759876 4.425894 3.661294 4.175997 23 H 3.324322 2.756772 3.661907 4.423981 2.692814 21 22 23 21 O 0.000000 22 H 2.691510 0.000000 23 H 4.171280 2.292161 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 -0.964533 -0.759951 1.439615 2 6 0 -1.368920 -1.355685 0.135429 3 6 0 -2.305757 -0.700069 -0.662683 4 6 0 -2.306807 0.696357 -0.664015 5 6 0 -1.371125 1.354866 0.133059 6 6 0 -0.966282 0.762118 1.438448 7 1 0 -1.690996 -1.129718 2.216654 8 1 0 -1.209017 -2.441459 0.032754 9 1 0 -2.913994 -1.257604 -1.389388 10 1 0 -2.915785 1.251571 -1.391872 11 1 0 -1.212850 2.440684 0.028413 12 1 0 -1.694209 1.131389 2.214360 13 6 0 1.425217 -1.139477 -0.238493 14 6 0 0.292013 -0.705364 -1.099783 15 6 0 0.291485 0.704809 -1.100142 16 6 0 1.424204 1.140144 -0.238825 17 8 0 2.077166 0.000694 0.273393 18 1 0 -0.064769 -1.347105 -1.908860 19 1 0 -0.065442 1.345882 -1.909685 20 8 0 1.886166 -2.218185 0.098647 21 8 0 1.884119 2.219343 0.098162 22 1 0 0.043794 1.148604 1.744658 23 1 0 0.046688 -1.143555 1.745686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201032 0.8811940 0.6756539 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 470.5885762096 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) = -0.504197785564E-01 A.U. after 14 cycles Convg = 0.4626D-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=1.49D-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=4.79D-08 Max=5.33D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.58D-09 Max=1.09D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.60D-09 Max=1.42D-08 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 -0.000028454 0.000004593 0.000042610 2 6 0.000325099 -0.000102888 -0.000095108 3 6 -0.000157224 -0.000077856 -0.000101872 4 6 -0.000157546 0.000071185 -0.000101361 5 6 0.000328827 0.000104368 -0.000093700 6 6 -0.000032157 -0.000002568 0.000045643 7 1 0.000004067 0.000000150 0.000001185 8 1 -0.000026787 0.000001127 0.000010297 9 1 -0.000002689 -0.000012114 0.000007277 10 1 -0.000002628 0.000014700 0.000008831 11 1 -0.000026437 0.000000333 0.000011836 12 1 0.000006320 0.000001195 0.000002789 13 6 0.000066191 -0.000038066 0.000057829 14 6 -0.000139873 -0.000271657 0.000081296 15 6 -0.000148277 0.000272244 0.000063985 16 6 0.000062277 0.000043607 0.000065182 17 8 0.000002598 0.000001336 0.000018801 18 1 -0.000049716 -0.000026227 0.000015466 19 1 -0.000049477 0.000024326 0.000010168 20 8 0.000005523 0.000007464 -0.000019042 21 8 0.000007736 -0.000007549 -0.000022523 22 1 0.000008267 -0.000009203 -0.000006105 23 1 0.000004358 0.000001502 -0.000003483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328827 RMS 0.000090891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000229527 RMS 0.000029329 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 0.26429 0.27598 Eigenvalues --- 0.27920 0.29917 0.30106 0.30711 0.31578 Eigenvalues --- 0.33572 0.33976 0.34314 0.35931 0.36233 Eigenvalues --- 0.36598 0.36957 0.43364 0.45279 0.52382 Eigenvalues --- 0.64338 1.17139 1.17923 Eigenvectors required to have negative eigenvalues: R17 R7 R22 R21 R8 1 0.36937 0.36934 0.21923 0.21920 0.18091 R18 R14 R11 D121 D125 1 0.18082 0.13773 0.13771 0.12562 -0.12550 RFO step: Lambda0=1.052481257D-06 Lambda=-1.19751487D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00062956 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81520 0.00007 0.00000 0.00004 0.00004 2.81524 R2 2.87630 0.00007 0.00000 0.00002 0.00002 2.87632 R3 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R4 2.12407 0.00000 0.00000 0.00001 0.00001 2.12409 R5 2.63512 0.00014 0.00000 -0.00013 -0.00013 2.63499 R6 2.08300 0.00000 0.00000 -0.00006 -0.00006 2.08295 R7 4.10004 -0.00008 0.00000 0.00141 0.00141 4.10145 R8 4.58234 -0.00006 0.00000 -0.00265 -0.00265 4.57969 R9 2.63886 0.00017 0.00000 0.00063 0.00063 2.63949 R10 2.07775 0.00000 0.00000 -0.00002 -0.00002 2.07773 R11 4.97809 0.00002 0.00000 0.00149 0.00149 4.97958 R12 2.63511 0.00015 0.00000 -0.00012 -0.00012 2.63499 R13 2.07775 0.00000 0.00000 -0.00002 -0.00002 2.07773 R14 4.97877 0.00002 0.00000 0.00081 0.00081 4.97958 R15 2.81518 0.00007 0.00000 0.00007 0.00007 2.81524 R16 2.08299 0.00000 0.00000 -0.00004 -0.00004 2.08295 R17 4.10015 -0.00008 0.00000 0.00130 0.00130 4.10146 R18 4.58144 -0.00005 0.00000 -0.00175 -0.00175 4.57969 R19 2.12817 0.00000 0.00000 -0.00002 -0.00002 2.12815 R20 2.12406 0.00000 0.00000 0.00002 0.00002 2.12409 R21 4.83628 -0.00003 0.00000 0.00176 0.00176 4.83804 R22 4.83634 -0.00003 0.00000 0.00171 0.00171 4.83805 R23 2.81209 0.00007 0.00000 0.00018 0.00018 2.81227 R24 2.66381 0.00004 0.00000 0.00001 0.00001 2.66382 R25 2.30651 -0.00001 0.00000 -0.00003 -0.00003 2.30648 R26 4.56568 -0.00002 0.00000 0.00035 0.00035 4.56603 R27 2.66484 0.00023 0.00000 -0.00012 -0.00012 2.66472 R28 2.06468 0.00004 0.00000 0.00000 0.00000 2.06467 R29 2.81210 0.00008 0.00000 0.00017 0.00017 2.81227 R30 2.06468 0.00004 0.00000 0.00000 0.00000 2.06467 R31 2.66383 0.00004 0.00000 0.00000 0.00000 2.66382 R32 2.30651 -0.00001 0.00000 -0.00004 -0.00004 2.30648 R33 4.56665 -0.00002 0.00000 -0.00062 -0.00062 4.56603 A1 1.98112 0.00002 0.00000 0.00013 0.00013 1.98125 A2 1.87301 0.00000 0.00000 -0.00002 -0.00002 1.87300 A3 1.92423 -0.00001 0.00000 -0.00007 -0.00007 1.92416 A4 1.90512 0.00000 0.00000 0.00002 0.00002 1.90514 A5 1.92040 -0.00001 0.00000 -0.00009 -0.00009 1.92031 A6 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A7 2.08911 -0.00002 0.00000 -0.00004 -0.00004 2.08907 A8 2.02202 0.00002 0.00000 0.00007 0.00007 2.02209 A9 1.74238 0.00000 0.00000 -0.00054 -0.00054 1.74184 A10 2.20265 0.00002 0.00000 -0.00031 -0.00031 2.20233 A11 2.10281 -0.00001 0.00000 0.00000 0.00000 2.10281 A12 1.44763 0.00000 0.00000 0.00037 0.00037 1.44800 A13 1.41713 0.00001 0.00000 -0.00014 -0.00014 1.41699 A14 2.06146 -0.00001 0.00000 0.00006 0.00006 2.06152 A15 2.10777 0.00000 0.00000 0.00003 0.00003 2.10780 A16 2.10138 0.00001 0.00000 -0.00009 -0.00009 2.10129 A17 1.57339 0.00001 0.00000 -0.00006 -0.00006 1.57333 A18 2.02065 0.00002 0.00000 0.00004 0.00004 2.02069 A19 2.06144 -0.00001 0.00000 0.00008 0.00008 2.06152 A20 2.10136 0.00001 0.00000 -0.00007 -0.00007 2.10129 A21 1.57342 0.00001 0.00000 -0.00009 -0.00009 1.57333 A22 2.10782 0.00000 0.00000 -0.00003 -0.00003 2.10780 A23 2.02086 0.00002 0.00000 -0.00017 -0.00017 2.02069 A24 2.08901 -0.00002 0.00000 0.00006 0.00006 2.08907 A25 2.10282 -0.00001 0.00000 0.00000 0.00000 2.10281 A26 1.44850 0.00000 0.00000 -0.00050 -0.00050 1.44800 A27 2.02208 0.00002 0.00000 0.00001 0.00001 2.02209 A28 1.74222 0.00000 0.00000 -0.00039 -0.00039 1.74184 A29 2.20246 0.00002 0.00000 -0.00013 -0.00013 2.20233 A30 1.41651 0.00001 0.00000 0.00047 0.00047 1.41699 A31 1.98108 0.00002 0.00000 0.00017 0.00017 1.98125 A32 1.90510 0.00000 0.00000 0.00004 0.00004 1.90514 A33 1.92048 -0.00001 0.00000 -0.00018 -0.00018 1.92031 A34 1.87298 0.00000 0.00000 0.00002 0.00002 1.87300 A35 1.92422 -0.00001 0.00000 -0.00007 -0.00007 1.92416 A36 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A37 1.90331 0.00000 0.00000 -0.00001 -0.00001 1.90330 A38 2.35362 -0.00001 0.00000 -0.00005 -0.00005 2.35357 A39 1.61213 -0.00001 0.00000 -0.00035 -0.00035 1.61178 A40 2.02626 0.00000 0.00000 0.00006 0.00006 2.02631 A41 1.53782 -0.00001 0.00000 0.00090 0.00090 1.53872 A42 1.55794 0.00001 0.00000 0.00005 0.00005 1.55799 A43 1.73758 0.00001 0.00000 0.00058 0.00058 1.73815 A44 1.87506 0.00001 0.00000 0.00010 0.00010 1.87516 A45 0.86263 0.00003 0.00000 -0.00034 -0.00034 0.86229 A46 2.28565 0.00003 0.00000 0.00028 0.00028 2.28593 A47 1.56846 -0.00001 0.00000 -0.00019 -0.00019 1.56826 A48 1.37151 -0.00001 0.00000 -0.00139 -0.00139 1.37013 A49 1.56341 0.00001 0.00000 0.00086 0.00085 1.56426 A50 2.31618 0.00001 0.00000 -0.00010 -0.00010 2.31608 A51 1.30542 -0.00001 0.00000 -0.00210 -0.00210 1.30332 A52 1.86728 -0.00003 0.00000 -0.00001 -0.00001 1.86726 A53 2.10125 0.00001 0.00000 0.00030 0.00030 2.10155 A54 2.19821 0.00001 0.00000 0.00057 0.00057 2.19878 A55 0.86255 0.00003 0.00000 -0.00026 -0.00026 0.86229 A56 1.56791 -0.00001 0.00000 0.00035 0.00035 1.56826 A57 2.28605 0.00003 0.00000 -0.00012 -0.00012 2.28593 A58 1.37185 -0.00001 0.00000 -0.00172 -0.00172 1.37012 A59 1.87522 0.00001 0.00000 -0.00006 -0.00006 1.87516 A60 1.73824 0.00000 0.00000 -0.00008 -0.00008 1.73816 A61 2.31634 0.00001 0.00000 -0.00026 -0.00026 2.31608 A62 1.56456 0.00001 0.00000 -0.00029 -0.00029 1.56427 A63 1.30439 -0.00001 0.00000 -0.00108 -0.00108 1.30332 A64 1.86723 -0.00003 0.00000 0.00003 0.00003 1.86726 A65 2.19822 0.00001 0.00000 0.00056 0.00056 2.19878 A66 2.10120 0.00001 0.00000 0.00036 0.00036 2.10155 A67 1.90333 0.00000 0.00000 -0.00003 -0.00003 1.90330 A68 2.35363 -0.00001 0.00000 -0.00006 -0.00006 2.35357 A69 1.61210 -0.00001 0.00000 -0.00031 -0.00031 1.61178 A70 2.02623 0.00000 0.00000 0.00009 0.00009 2.02631 A71 1.53997 -0.00001 0.00000 -0.00125 -0.00125 1.53872 A72 1.55633 0.00002 0.00000 0.00166 0.00166 1.55799 A73 1.88349 0.00005 0.00000 0.00002 0.00002 1.88351 A74 1.86348 0.00000 0.00000 0.00090 0.00090 1.86438 A75 1.86409 0.00000 0.00000 0.00028 0.00028 1.86438 D1 -0.57375 -0.00002 0.00000 -0.00009 -0.00009 -0.57385 D2 2.95685 0.00002 0.00000 -0.00017 -0.00017 2.95669 D3 1.15203 -0.00002 0.00000 -0.00023 -0.00023 1.15180 D4 1.24165 -0.00002 0.00000 0.00016 0.00016 1.24182 D5 1.53274 -0.00001 0.00000 0.00000 0.00000 1.53274 D6 -1.21984 0.00002 0.00000 -0.00007 -0.00007 -1.21991 D7 -3.02466 -0.00001 0.00000 -0.00013 -0.00013 -3.02479 D8 -2.93504 -0.00001 0.00000 0.00026 0.00026 -2.93478 D9 -2.73728 -0.00001 0.00000 -0.00002 -0.00002 -2.73730 D10 0.79333 0.00002 0.00000 -0.00009 -0.00009 0.79324 D11 -1.01149 -0.00001 0.00000 -0.00015 -0.00015 -1.01165 D12 -0.92187 -0.00002 0.00000 0.00024 0.00024 -0.92163 D13 -0.00070 0.00000 0.00000 0.00070 0.00070 0.00000 D14 2.08752 0.00001 0.00000 0.00086 0.00086 2.08838 D15 -2.16634 0.00000 0.00000 0.00080 0.00080 -2.16554 D16 -2.08900 -0.00001 0.00000 0.00062 0.00062 -2.08838 D17 -0.00078 0.00000 0.00000 0.00078 0.00078 0.00000 D18 2.02855 -0.00001 0.00000 0.00072 0.00072 2.02927 D19 2.16491 0.00000 0.00000 0.00063 0.00063 2.16554 D20 -2.03006 0.00001 0.00000 0.00079 0.00079 -2.02927 D21 -0.00073 0.00000 0.00000 0.00073 0.00073 0.00000 D22 0.73962 0.00000 0.00000 0.00111 0.00111 0.74073 D23 -1.45861 -0.00002 0.00000 0.00106 0.00106 -1.45755 D24 2.76409 -0.00001 0.00000 0.00107 0.00107 2.76516 D25 0.60012 0.00000 0.00000 -0.00044 -0.00044 0.59968 D26 -2.71057 0.00000 0.00000 -0.00047 -0.00047 -2.71104 D27 -2.94869 -0.00002 0.00000 -0.00035 -0.00035 -2.94904 D28 0.02380 -0.00002 0.00000 -0.00038 -0.00038 0.02342 D29 -1.63247 -0.00001 0.00000 -0.00028 -0.00028 -1.63276 D30 1.34003 -0.00001 0.00000 -0.00032 -0.00032 1.33971 D31 0.87195 0.00000 0.00000 -0.00061 -0.00061 0.87134 D32 -1.07076 0.00003 0.00000 -0.00086 -0.00086 -1.07161 D33 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D34 2.97300 0.00000 0.00000 0.00011 0.00011 2.97312 D35 0.87178 -0.00003 0.00000 0.00040 0.00040 0.87218 D36 -2.97336 0.00000 0.00000 0.00024 0.00024 -2.97312 D37 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D38 -2.10136 -0.00003 0.00000 0.00043 0.00043 -2.10094 D39 -0.87240 0.00003 0.00000 0.00022 0.00022 -0.87218 D40 2.10082 0.00003 0.00000 0.00011 0.00011 2.10094 D41 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D42 2.67991 -0.00001 0.00000 0.00000 0.00000 2.67990 D43 1.96658 -0.00003 0.00000 -0.00085 -0.00085 1.96572 D44 0.00075 0.00000 0.00000 -0.00075 -0.00075 0.00000 D45 -2.21277 -0.00002 0.00000 -0.00160 -0.00160 -2.21437 D46 -1.43423 0.00001 0.00000 -0.00013 -0.00013 -1.43436 D47 -2.14756 -0.00001 0.00000 -0.00098 -0.00098 -2.14854 D48 2.16980 0.00002 0.00000 -0.00088 -0.00088 2.16892 D49 -0.04372 0.00000 0.00000 -0.00173 -0.00173 -0.04545 D50 -0.60016 0.00000 0.00000 0.00048 0.00048 -0.59968 D51 2.94876 0.00002 0.00000 0.00029 0.00028 2.94904 D52 1.63272 0.00001 0.00000 0.00004 0.00004 1.63276 D53 2.71045 0.00000 0.00000 0.00059 0.00059 2.71104 D54 -0.02382 0.00002 0.00000 0.00040 0.00040 -0.02342 D55 -1.33985 0.00001 0.00000 0.00015 0.00015 -1.33971 D56 -2.67994 0.00001 0.00000 0.00004 0.00004 -2.67990 D57 0.00075 0.00000 0.00000 -0.00075 -0.00075 0.00000 D58 -1.96464 0.00003 0.00000 -0.00108 -0.00108 -1.96572 D59 2.21437 0.00002 0.00000 0.00000 0.00000 2.21438 D60 1.43413 -0.00001 0.00000 0.00023 0.00023 1.43436 D61 -2.16836 -0.00002 0.00000 -0.00056 -0.00056 -2.16892 D62 2.14943 0.00001 0.00000 -0.00088 -0.00088 2.14855 D63 0.04526 -0.00001 0.00000 0.00020 0.00020 0.04546 D64 0.57478 0.00001 0.00000 -0.00093 -0.00093 0.57385 D65 -1.53165 0.00001 0.00000 -0.00110 -0.00110 -1.53274 D66 2.73839 0.00001 0.00000 -0.00109 -0.00109 2.73730 D67 -2.95594 -0.00002 0.00000 -0.00074 -0.00074 -2.95669 D68 1.22082 -0.00002 0.00000 -0.00091 -0.00091 1.21991 D69 -0.79233 -0.00002 0.00000 -0.00090 -0.00090 -0.79324 D70 -1.15121 0.00002 0.00000 -0.00059 -0.00059 -1.15180 D71 3.02555 0.00001 0.00000 -0.00075 -0.00075 3.02479 D72 1.01239 0.00001 0.00000 -0.00075 -0.00075 1.01165 D73 -1.24166 0.00002 0.00000 -0.00016 -0.00016 -1.24182 D74 2.93510 0.00001 0.00000 -0.00032 -0.00032 2.93477 D75 0.92195 0.00002 0.00000 -0.00032 -0.00032 0.92163 D76 1.07241 -0.00003 0.00000 -0.00079 -0.00079 1.07162 D77 -0.87056 0.00000 0.00000 -0.00077 -0.00077 -0.87133 D78 1.45674 0.00002 0.00000 0.00081 0.00081 1.45754 D79 -0.74150 0.00000 0.00000 0.00076 0.00076 -0.74073 D80 -2.76593 0.00001 0.00000 0.00077 0.00077 -2.76516 D81 -1.93907 0.00000 0.00000 -0.00017 -0.00017 -1.93924 D82 -1.82605 0.00002 0.00000 0.00030 0.00030 -1.82575 D83 -2.34623 -0.00001 0.00000 -0.00009 -0.00009 -2.34631 D84 0.00976 0.00000 0.00000 0.00016 0.00016 0.00992 D85 2.67967 0.00000 0.00000 0.00192 0.00192 2.68158 D86 1.20488 0.00000 0.00000 0.00039 0.00039 1.20527 D87 1.31790 0.00002 0.00000 0.00086 0.00086 1.31877 D88 0.79773 0.00000 0.00000 0.00047 0.00047 0.79820 D89 -3.12947 0.00000 0.00000 0.00072 0.00072 -3.12875 D90 -0.45956 0.00000 0.00000 0.00247 0.00247 -0.45709 D91 -0.38891 -0.00001 0.00000 0.00067 0.00067 -0.38824 D92 -0.27589 0.00001 0.00000 0.00114 0.00114 -0.27475 D93 -0.79606 -0.00002 0.00000 0.00075 0.00075 -0.79532 D94 1.55992 -0.00001 0.00000 0.00100 0.00100 1.56092 D95 -2.05335 -0.00001 0.00000 0.00275 0.00275 -2.05060 D96 -0.01564 0.00000 0.00000 -0.00049 -0.00049 -0.01613 D97 3.12408 0.00000 0.00000 -0.00093 -0.00093 3.12316 D98 -1.61879 0.00001 0.00000 -0.00043 -0.00043 -1.61922 D99 -0.06886 -0.00001 0.00000 -0.00120 -0.00120 -0.07006 D100 1.83349 -0.00001 0.00000 -0.00117 -0.00117 1.83232 D101 -2.42266 0.00000 0.00000 -0.00115 -0.00115 -2.42380 D102 -0.47301 -0.00003 0.00000 0.00087 0.00087 -0.47215 D103 -0.00099 0.00000 0.00000 0.00099 0.00099 0.00000 D104 0.00471 0.00000 0.00000 0.00144 0.00144 0.00616 D105 1.85216 0.00000 0.00000 0.00089 0.00089 1.85305 D106 -1.79502 -0.00001 0.00000 0.00286 0.00286 -1.79216 D107 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D108 0.47162 0.00003 0.00000 0.00052 0.00052 0.47214 D109 0.47733 0.00003 0.00000 0.00098 0.00098 0.47830 D110 2.32478 0.00003 0.00000 0.00042 0.00042 2.32520 D111 -1.32241 0.00002 0.00000 0.00240 0.00240 -1.32001 D112 -0.47968 -0.00003 0.00000 0.00138 0.00138 -0.47831 D113 -0.00767 0.00000 0.00000 0.00150 0.00150 -0.00616 D114 -0.00196 0.00000 0.00000 0.00195 0.00195 0.00000 D115 1.84549 0.00000 0.00000 0.00140 0.00140 1.84689 D116 -1.80169 -0.00001 0.00000 0.00337 0.00337 -1.79832 D117 -2.32538 -0.00003 0.00000 0.00018 0.00018 -2.32520 D118 -1.85337 0.00000 0.00000 0.00031 0.00031 -1.85306 D119 -1.84766 0.00000 0.00000 0.00076 0.00076 -1.84690 D120 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D121 2.63579 -0.00001 0.00000 0.00218 0.00218 2.63797 D122 1.32160 -0.00002 0.00000 -0.00159 -0.00159 1.32001 D123 1.79362 0.00001 0.00000 -0.00146 -0.00146 1.79216 D124 1.79933 0.00001 0.00000 -0.00101 -0.00101 1.79832 D125 -2.63641 0.00001 0.00000 -0.00156 -0.00156 -2.63797 D126 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D127 1.82580 -0.00002 0.00000 -0.00005 -0.00005 1.82575 D128 -1.31812 -0.00002 0.00000 -0.00064 -0.00064 -1.31877 D129 0.27336 -0.00001 0.00000 0.00138 0.00138 0.27474 D130 1.93985 0.00000 0.00000 -0.00060 -0.00060 1.93924 D131 -1.20408 0.00000 0.00000 -0.00120 -0.00120 -1.20527 D132 0.38741 0.00001 0.00000 0.00083 0.00083 0.38824 D133 2.34723 0.00001 0.00000 -0.00092 -0.00092 2.34631 D134 -0.79669 0.00000 0.00000 -0.00151 -0.00151 -0.79820 D135 0.79480 0.00002 0.00000 0.00052 0.00052 0.79531 D136 -0.00941 0.00000 0.00000 -0.00051 -0.00051 -0.00992 D137 3.12985 0.00000 0.00000 -0.00110 -0.00110 3.12875 D138 -1.56184 0.00001 0.00000 0.00092 0.00092 -1.56093 D139 -2.67915 0.00000 0.00000 -0.00243 -0.00243 -2.68159 D140 0.46011 0.00000 0.00000 -0.00302 -0.00302 0.45709 D141 2.05160 0.00001 0.00000 -0.00100 -0.00100 2.05060 D142 0.01551 0.00000 0.00000 0.00062 0.00062 0.01613 D143 -3.12424 0.00001 0.00000 0.00108 0.00108 -3.12316 D144 1.61937 -0.00001 0.00000 -0.00015 -0.00015 1.61922 D145 0.07146 0.00001 0.00000 -0.00139 -0.00139 0.07006 D146 -1.83098 0.00001 0.00000 -0.00133 -0.00133 -1.83231 D147 2.42520 0.00000 0.00000 -0.00138 -0.00138 2.42381 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003518 0.001800 NO RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-7.250167D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973389 -0.758301 1.441428 2 6 0 -1.374132 -1.358458 0.138120 3 6 0 -2.310757 -0.706940 -0.663468 4 6 0 -2.315018 0.689806 -0.668258 5 6 0 -1.382404 1.352510 0.128823 6 6 0 -0.978033 0.763763 1.436208 7 1 0 -1.700557 -1.127409 2.218111 8 1 0 -1.211804 -2.444141 0.038653 9 1 0 -2.916221 -1.267578 -1.390083 10 1 0 -2.923876 1.241742 -1.398690 11 1 0 -1.226700 2.438456 0.021908 12 1 0 -1.707457 1.133746 2.210356 13 6 0 1.421539 -1.135515 -0.230550 14 6 0 0.288690 -0.707167 -1.095351 15 6 0 0.284391 0.702929 -1.100186 16 6 0 1.414589 1.144097 -0.238367 17 8 0 2.069337 0.008037 0.279069 18 1 0 -0.066165 -1.352926 -1.902074 19 1 0 -0.074379 1.340966 -1.911309 20 8 0 1.885095 -2.211907 0.110335 21 8 0 1.871565 2.225608 0.095121 22 1 0 0.031042 1.152804 1.742528 23 1 0 0.038035 -1.139066 1.750388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489763 0.000000 3 C 2.494349 1.394377 0.000000 4 C 2.889249 2.393930 1.396760 0.000000 5 C 2.519077 2.710997 2.393930 1.394376 0.000000 6 C 1.522081 2.519077 2.889249 2.494349 1.489763 7 H 1.126166 2.118089 2.975338 3.465684 3.258274 8 H 2.206055 1.102249 2.172220 3.396827 3.801552 9 H 3.471515 2.172948 1.099487 2.171135 3.394781 10 H 3.983823 3.394781 2.171135 1.099487 2.172948 11 H 3.506916 3.801552 3.396827 2.172221 1.102249 12 H 2.170241 3.258274 3.465683 2.975338 2.118089 13 C 2.945078 2.828675 3.781684 4.181537 3.765836 14 C 2.833850 2.170394 2.635080 2.985505 2.921203 15 C 3.190142 2.921202 2.985506 2.635083 2.170397 16 C 3.484719 3.765832 4.181537 3.781687 2.828680 17 O 3.346123 3.707379 4.537047 4.537049 3.707384 18 H 3.515059 2.423469 2.643792 3.279085 3.629933 19 H 4.056598 3.629932 3.279087 2.643794 2.423468 20 O 3.472133 3.369229 4.524254 5.164019 4.835490 21 O 4.337052 4.835486 5.164020 4.524258 3.369235 22 H 2.179877 3.294704 3.838161 3.395623 2.154473 23 H 1.124018 2.154473 3.395623 3.838161 3.294704 6 7 8 9 10 6 C 0.000000 7 H 2.170241 0.000000 8 H 3.506916 2.592818 0.000000 9 H 3.983823 3.810059 2.516074 0.000000 10 H 3.471515 4.493400 4.310787 2.509347 0.000000 11 H 2.206054 4.214646 4.882649 4.310788 2.516074 12 H 1.126166 2.261178 4.214646 4.493399 3.810060 13 C 3.484723 3.967808 2.952875 4.492007 5.089061 14 C 3.190144 3.887511 2.560181 3.266861 3.769727 15 C 2.833851 4.277997 3.666007 3.769729 3.266864 16 C 2.945080 4.571451 4.455349 5.089061 4.492011 17 O 3.346126 4.388762 4.103275 5.410088 5.410091 18 H 4.056600 4.438245 2.503929 2.896937 3.892584 19 H 3.515057 5.078330 4.407167 3.892588 2.896939 20 O 4.337056 4.298344 3.106421 5.118169 6.109914 21 O 3.472134 5.339463 5.596151 6.109916 5.118175 22 H 1.124018 2.902410 4.169637 4.935368 4.313549 23 H 2.179877 1.800446 2.489047 4.313549 4.935368 11 12 13 14 15 11 H 0.000000 12 H 2.592818 0.000000 13 C 4.455354 4.571454 0.000000 14 C 3.666008 4.277998 1.488190 0.000000 15 C 2.560184 3.887512 2.330075 1.410111 0.000000 16 C 2.952882 3.967810 2.279637 2.330075 1.488190 17 O 4.103283 4.388766 1.409633 2.360350 2.360350 18 H 4.407167 5.078332 2.248226 1.092578 2.234379 19 H 2.503928 4.438244 3.345995 2.234380 1.092578 20 O 5.596156 5.339467 1.220535 2.503284 3.538910 21 O 3.106430 4.298346 3.406719 3.538910 2.503284 22 H 2.489046 1.800445 3.326098 3.402856 2.889221 23 H 4.169636 2.902410 2.416240 2.889221 3.402853 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 3.406719 2.233958 2.931732 4.533154 0.000000 21 O 1.220535 2.233958 4.533154 2.931732 4.437561 22 H 2.416241 2.758052 4.423941 3.660197 4.174068 23 H 3.326091 2.758046 3.660201 4.423937 2.693026 21 22 23 21 O 0.000000 22 H 2.693024 0.000000 23 H 4.174059 2.291895 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 -0.965836 -0.761038 1.438915 2 6 0 -1.370626 -1.355499 0.134248 3 6 0 -2.306618 -0.698384 -0.663502 4 6 0 -2.306621 0.698377 -0.663504 5 6 0 -1.370632 1.355498 0.134244 6 6 0 -0.965840 0.761043 1.438913 7 1 0 -1.692806 -1.130588 2.215573 8 1 0 -1.211784 -2.441325 0.030787 9 1 0 -2.915027 -1.254680 -1.390995 10 1 0 -2.915031 1.254667 -1.391000 11 1 0 -1.211794 2.441324 0.030781 12 1 0 -1.692812 1.130591 2.215570 13 6 0 1.425083 -1.139818 -0.238440 14 6 0 0.292078 -0.705056 -1.099830 15 6 0 0.292078 0.705055 -1.099831 16 6 0 1.425082 1.139819 -0.238441 17 8 0 2.077236 0.000001 0.273981 18 1 0 -0.066119 -1.346960 -1.908150 19 1 0 -0.066121 1.346960 -1.908150 20 8 0 1.885927 -2.218780 0.097966 21 8 0 1.885926 2.218781 0.097964 22 1 0 0.044939 1.145953 1.744835 23 1 0 0.044944 -1.145942 1.744838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200791 0.8808647 0.6754191 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 470.5605731525 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 12 cycles Convg = 0.4113D-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 0.000000049 0.000000024 0.000000026 2 6 0.000000007 -0.000000074 -0.000000272 3 6 -0.000000112 -0.000000145 -0.000000011 4 6 -0.000000087 0.000000111 0.000000070 5 6 0.000000157 0.000000125 -0.000000274 6 6 0.000000007 0.000000002 0.000000008 7 1 0.000000005 -0.000000011 -0.000000011 8 1 -0.000000057 -0.000000012 0.000000078 9 1 -0.000000017 0.000000010 0.000000017 10 1 -0.000000015 0.000000006 0.000000041 11 1 -0.000000065 -0.000000035 0.000000031 12 1 0.000000010 0.000000004 -0.000000006 13 6 0.000000208 -0.000000088 -0.000000055 14 6 -0.000000056 -0.000000301 -0.000000082 15 6 -0.000000164 0.000000296 0.000000103 16 6 0.000000125 0.000000043 0.000000069 17 8 0.000000096 0.000000098 0.000000112 18 1 -0.000000046 0.000000023 0.000000129 19 1 -0.000000023 -0.000000009 0.000000019 20 8 0.000000019 -0.000000015 0.000000015 21 8 0.000000019 -0.000000028 -0.000000026 22 1 -0.000000026 -0.000000059 0.000000006 23 1 -0.000000035 0.000000035 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000301 RMS 0.000000096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000231 RMS 0.000000034 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: R7 R17 R21 R22 R8 1 0.36931 0.36931 0.21941 0.21941 0.18049 R18 R11 R14 D121 D125 1 0.18049 0.13798 0.13798 0.12564 -0.12564 RFO step: Lambda0=2.303157665D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000187 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 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R2 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R3 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R4 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R5 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 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 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R10 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R11 4.97958 0.00000 0.00000 0.00001 0.00001 4.97959 R12 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R13 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R14 4.97958 0.00000 0.00000 0.00000 0.00000 4.97959 R15 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R16 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R17 4.10146 0.00000 0.00000 0.00000 0.00000 4.10145 R18 4.57969 0.00000 0.00000 0.00000 0.00000 4.57969 R19 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R20 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R21 4.83804 0.00000 0.00000 0.00001 0.00001 4.83805 R22 4.83805 0.00000 0.00000 0.00000 0.00000 4.83805 R23 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R24 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R26 4.56603 0.00000 0.00000 0.00000 0.00000 4.56603 R27 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R28 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R29 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R30 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R31 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R32 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R33 4.56603 0.00000 0.00000 0.00000 0.00000 4.56603 A1 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A2 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A3 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A4 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A5 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A6 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A7 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A8 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A9 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A10 2.20233 0.00000 0.00000 0.00000 0.00000 2.20233 A11 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A12 1.44800 0.00000 0.00000 0.00000 0.00000 1.44800 A13 1.41699 0.00000 0.00000 0.00000 0.00000 1.41699 A14 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A15 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A16 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A17 1.57333 0.00000 0.00000 0.00000 0.00000 1.57333 A18 2.02069 0.00000 0.00000 0.00000 0.00000 2.02070 A19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A20 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A21 1.57333 0.00000 0.00000 0.00000 0.00000 1.57333 A22 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A23 2.02069 0.00000 0.00000 0.00000 0.00000 2.02070 A24 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A25 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A26 1.44800 0.00000 0.00000 0.00000 0.00000 1.44800 A27 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A28 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A29 2.20233 0.00000 0.00000 0.00000 0.00000 2.20233 A30 1.41699 0.00000 0.00000 0.00000 0.00000 1.41699 A31 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A32 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A33 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A34 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A35 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A36 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A37 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A38 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A39 1.61178 0.00000 0.00000 0.00000 0.00000 1.61178 A40 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A41 1.53872 0.00000 0.00000 0.00000 0.00000 1.53872 A42 1.55799 0.00000 0.00000 0.00000 0.00000 1.55799 A43 1.73815 0.00000 0.00000 0.00000 0.00000 1.73816 A44 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A45 0.86229 0.00000 0.00000 0.00000 0.00000 0.86229 A46 2.28593 0.00000 0.00000 0.00000 0.00000 2.28593 A47 1.56826 0.00000 0.00000 0.00000 0.00000 1.56826 A48 1.37013 0.00000 0.00000 0.00000 0.00000 1.37012 A49 1.56426 0.00000 0.00000 0.00000 0.00000 1.56427 A50 2.31608 0.00000 0.00000 0.00000 0.00000 2.31608 A51 1.30332 0.00000 0.00000 0.00000 0.00000 1.30331 A52 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A53 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A54 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A55 0.86229 0.00000 0.00000 0.00000 0.00000 0.86229 A56 1.56826 0.00000 0.00000 0.00000 0.00000 1.56826 A57 2.28593 0.00000 0.00000 0.00000 0.00000 2.28593 A58 1.37012 0.00000 0.00000 0.00000 0.00000 1.37012 A59 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A60 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A61 2.31608 0.00000 0.00000 0.00000 0.00000 2.31608 A62 1.56427 0.00000 0.00000 0.00000 0.00000 1.56427 A63 1.30332 0.00000 0.00000 0.00000 0.00000 1.30332 A64 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A65 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A66 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A67 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A68 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A69 1.61178 0.00000 0.00000 0.00000 0.00000 1.61178 A70 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A71 1.53872 0.00000 0.00000 0.00000 0.00000 1.53872 A72 1.55799 0.00000 0.00000 0.00000 0.00000 1.55799 A73 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A74 1.86438 0.00000 0.00000 0.00000 0.00000 1.86438 A75 1.86438 0.00000 0.00000 0.00000 0.00000 1.86438 D1 -0.57385 0.00000 0.00000 0.00000 0.00000 -0.57385 D2 2.95669 0.00000 0.00000 0.00000 0.00000 2.95669 D3 1.15180 0.00000 0.00000 0.00000 0.00000 1.15180 D4 1.24182 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -2.16892 D62 2.14855 0.00000 0.00000 0.00000 0.00000 2.14854 D63 0.04546 0.00000 0.00000 0.00000 0.00000 0.04546 D64 0.57385 0.00000 0.00000 0.00000 0.00000 0.57385 D65 -1.53274 0.00000 0.00000 0.00000 0.00000 -1.53274 D66 2.73730 0.00000 0.00000 0.00000 0.00000 2.73730 D67 -2.95669 0.00000 0.00000 0.00000 0.00000 -2.95669 D68 1.21991 0.00000 0.00000 0.00000 0.00000 1.21990 D69 -0.79324 0.00000 0.00000 0.00000 0.00000 -0.79324 D70 -1.15180 0.00000 0.00000 0.00000 0.00000 -1.15180 D71 3.02479 0.00000 0.00000 0.00000 0.00000 3.02479 D72 1.01165 0.00000 0.00000 0.00000 0.00000 1.01165 D73 -1.24182 0.00000 0.00000 0.00000 0.00000 -1.24182 D74 2.93477 0.00000 0.00000 0.00000 0.00000 2.93477 D75 0.92163 0.00000 0.00000 0.00000 0.00000 0.92163 D76 1.07162 0.00000 0.00000 0.00000 0.00000 1.07162 D77 -0.87133 0.00000 0.00000 0.00000 0.00000 -0.87134 D78 1.45754 0.00000 0.00000 0.00000 0.00000 1.45755 D79 -0.74073 0.00000 0.00000 0.00000 0.00000 -0.74073 D80 -2.76516 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D99 -0.07006 0.00000 0.00000 0.00000 0.00000 -0.07006 D100 1.83232 0.00000 0.00000 0.00000 0.00000 1.83231 D101 -2.42380 0.00000 0.00000 0.00000 0.00000 -2.42381 D102 -0.47215 0.00000 0.00000 0.00000 0.00000 -0.47214 D103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D104 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D105 1.85305 0.00000 0.00000 0.00000 0.00000 1.85306 D106 -1.79216 0.00000 0.00000 0.00000 0.00000 -1.79216 D107 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D108 0.47214 0.00000 0.00000 0.00000 0.00000 0.47214 D109 0.47830 0.00000 0.00000 0.00000 0.00000 0.47830 D110 2.32520 0.00000 0.00000 0.00000 0.00000 2.32520 D111 -1.32001 0.00000 0.00000 0.00000 0.00000 -1.32001 D112 -0.47831 0.00000 0.00000 0.00000 0.00000 -0.47830 D113 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D114 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D115 1.84689 0.00000 0.00000 0.00001 0.00001 1.84690 D116 -1.79832 0.00000 0.00000 0.00001 0.00001 -1.79831 D117 -2.32520 0.00000 0.00000 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-0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D137 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D138 -1.56093 0.00000 0.00000 0.00000 0.00000 -1.56092 D139 -2.68159 0.00000 0.00000 0.00000 0.00000 -2.68159 D140 0.45709 0.00000 0.00000 0.00000 0.00000 0.45709 D141 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 D142 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D143 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D144 1.61922 0.00000 0.00000 0.00000 0.00000 1.61922 D145 0.07006 0.00000 0.00000 0.00000 0.00000 0.07006 D146 -1.83231 0.00000 0.00000 0.00000 0.00000 -1.83231 D147 2.42381 0.00000 0.00000 0.00000 0.00000 2.42381 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-3.009201D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5221 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1262 -DE/DX = 0.0 ! ! R4 R(1,23) 1.124 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,14) 2.1704 -DE/DX = 0.0 ! ! R8 R(2,18) 2.4235 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0995 -DE/DX = 0.0 ! ! R11 R(3,14) 2.6351 -DE/DX = 0.0 ! ! R12 R(4,5) 1.3944 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0995 -DE/DX = 0.0 ! ! R14 R(4,15) 2.6351 -DE/DX = 0.0 ! ! R15 R(5,6) 1.4898 -DE/DX = 0.0 ! ! R16 R(5,11) 1.1022 -DE/DX = 0.0 ! ! R17 R(5,15) 2.1704 -DE/DX = 0.0 ! ! R18 R(5,19) 2.4235 -DE/DX = 0.0 ! ! R19 R(6,12) 1.1262 -DE/DX = 0.0 ! ! R20 R(6,22) 1.124 -DE/DX = 0.0 ! ! R21 R(8,14) 2.5602 -DE/DX = 0.0 ! ! R22 R(11,15) 2.5602 -DE/DX = 0.0 ! ! R23 R(13,14) 1.4882 -DE/DX = 0.0 ! ! R24 R(13,17) 1.4096 -DE/DX = 0.0 ! ! R25 R(13,20) 1.2205 -DE/DX = 0.0 ! ! R26 R(13,23) 2.4162 -DE/DX = 0.0 ! ! R27 R(14,15) 1.4101 -DE/DX = 0.0 ! ! R28 R(14,18) 1.0926 -DE/DX = 0.0 ! ! R29 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R30 R(15,19) 1.0926 -DE/DX = 0.0 ! ! R31 R(16,17) 1.4096 -DE/DX = 0.0 ! ! R32 R(16,21) 1.2205 -DE/DX = 0.0 ! ! R33 R(16,22) 2.4162 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5175 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.3148 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.246 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.1564 -DE/DX = 0.0 ! ! A5 A(6,1,23) 110.0255 -DE/DX = 0.0 ! ! A6 A(7,1,23) 106.2854 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.6948 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.8572 -DE/DX = 0.0 ! ! A9 A(1,2,14) 99.8 -DE/DX = 0.0 ! ! A10 A(1,2,18) 126.1843 -DE/DX = 0.0 ! ! A11 A(3,2,8) 120.4823 -DE/DX = 0.0 ! ! A12 A(3,2,18) 82.9641 -DE/DX = 0.0 ! ! A13 A(8,2,18) 81.1874 -DE/DX = 0.0 ! ! A14 A(2,3,4) 118.1163 -DE/DX = 0.0 ! ! A15 A(2,3,9) 120.7678 -DE/DX = 0.0 ! ! A16 A(4,3,9) 120.3949 -DE/DX = 0.0 ! ! A17 A(4,3,14) 90.1452 -DE/DX = 0.0 ! ! A18 A(9,3,14) 115.7772 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.1163 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.3949 -DE/DX = 0.0 ! ! A21 A(3,4,15) 90.1451 -DE/DX = 0.0 ! ! A22 A(5,4,10) 120.7678 -DE/DX = 0.0 ! ! A23 A(10,4,15) 115.7773 -DE/DX = 0.0 ! ! A24 A(4,5,6) 119.6948 -DE/DX = 0.0 ! ! A25 A(4,5,11) 120.4823 -DE/DX = 0.0 ! ! A26 A(4,5,19) 82.9642 -DE/DX = 0.0 ! ! A27 A(6,5,11) 115.8572 -DE/DX = 0.0 ! ! A28 A(6,5,15) 99.7999 -DE/DX = 0.0 ! ! A29 A(6,5,19) 126.1842 -DE/DX = 0.0 ! ! A30 A(11,5,19) 81.1874 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.5175 -DE/DX = 0.0 ! ! A32 A(1,6,12) 109.1564 -DE/DX = 0.0 ! ! A33 A(1,6,22) 110.0255 -DE/DX = 0.0 ! ! A34 A(5,6,12) 107.3148 -DE/DX = 0.0 ! ! A35 A(5,6,22) 110.246 -DE/DX = 0.0 ! ! A36 A(12,6,22) 106.2854 -DE/DX = 0.0 ! ! A37 A(14,13,17) 109.0508 -DE/DX = 0.0 ! ! A38 A(14,13,20) 134.8497 -DE/DX = 0.0 ! ! A39 A(14,13,23) 92.3483 -DE/DX = 0.0 ! ! A40 A(17,13,20) 116.0992 -DE/DX = 0.0 ! ! A41 A(17,13,23) 88.1622 -DE/DX = 0.0 ! ! A42 A(20,13,23) 89.2663 -DE/DX = 0.0 ! ! A43 A(2,14,13) 99.5889 -DE/DX = 0.0 ! ! A44 A(2,14,15) 107.439 -DE/DX = 0.0 ! ! A45 A(3,14,8) 49.4055 -DE/DX = 0.0 ! ! A46 A(3,14,13) 130.9739 -DE/DX = 0.0 ! ! A47 A(3,14,15) 89.8549 -DE/DX = 0.0 ! ! A48 A(3,14,18) 78.5024 -DE/DX = 0.0 ! ! A49 A(8,14,13) 89.6258 -DE/DX = 0.0 ! ! A50 A(8,14,15) 132.7018 -DE/DX = 0.0 ! ! A51 A(8,14,18) 74.6747 -DE/DX = 0.0 ! ! A52 A(13,14,15) 106.9862 -DE/DX = 0.0 ! ! A53 A(13,14,18) 120.4101 -DE/DX = 0.0 ! ! A54 A(15,14,18) 125.9807 -DE/DX = 0.0 ! ! A55 A(4,15,11) 49.4054 -DE/DX = 0.0 ! ! A56 A(4,15,14) 89.8548 -DE/DX = 0.0 ! ! A57 A(4,15,16) 130.974 -DE/DX = 0.0 ! ! A58 A(4,15,19) 78.5023 -DE/DX = 0.0 ! ! A59 A(5,15,14) 107.4389 -DE/DX = 0.0 ! ! A60 A(5,15,16) 99.5891 -DE/DX = 0.0 ! ! A61 A(11,15,14) 132.7017 -DE/DX = 0.0 ! ! A62 A(11,15,16) 89.626 -DE/DX = 0.0 ! ! A63 A(11,15,19) 74.6745 -DE/DX = 0.0 ! ! A64 A(14,15,16) 106.9862 -DE/DX = 0.0 ! ! A65 A(14,15,19) 125.9808 -DE/DX = 0.0 ! ! A66 A(16,15,19) 120.4102 -DE/DX = 0.0 ! ! A67 A(15,16,17) 109.0508 -DE/DX = 0.0 ! ! A68 A(15,16,21) 134.8497 -DE/DX = 0.0 ! ! A69 A(15,16,22) 92.3482 -DE/DX = 0.0 ! ! A70 A(17,16,21) 116.0992 -DE/DX = 0.0 ! ! A71 A(17,16,22) 88.1624 -DE/DX = 0.0 ! ! A72 A(21,16,22) 89.2661 -DE/DX = 0.0 ! ! A73 A(13,17,16) 107.9172 -DE/DX = 0.0 ! ! A74 A(6,22,16) 106.8209 -DE/DX = 0.0 ! ! A75 A(1,23,13) 106.8209 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.8791 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.4057 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) 65.9933 -DE/DX = 0.0 ! ! D4 D(6,1,2,18) 71.1509 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 87.8198 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -69.8954 -DE/DX = 0.0 ! ! D7 D(7,1,2,14) -173.3078 -DE/DX = 0.0 ! ! D8 D(7,1,2,18) -168.1503 -DE/DX = 0.0 ! ! D9 D(23,1,2,3) -156.8355 -DE/DX = 0.0 ! ! D10 D(23,1,2,8) 45.4493 -DE/DX = 0.0 ! ! D11 D(23,1,2,14) -57.9631 -DE/DX = 0.0 ! ! D12 D(23,1,2,18) -52.8056 -DE/DX = 0.0 ! ! D13 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,1,6,12) 119.6554 -DE/DX = 0.0 ! ! D15 D(2,1,6,22) -124.0762 -DE/DX = 0.0 ! ! D16 D(7,1,6,5) -119.6554 -DE/DX = 0.0 ! ! D17 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,6,22) 116.2684 -DE/DX = 0.0 ! ! D19 D(23,1,6,5) 124.0762 -DE/DX = 0.0 ! ! D20 D(23,1,6,12) -116.2684 -DE/DX = 0.0 ! ! D21 D(23,1,6,22) 0.0 -DE/DX = 0.0 ! ! D22 D(2,1,23,13) 42.4405 -DE/DX = 0.0 ! ! D23 D(6,1,23,13) -83.5115 -DE/DX = 0.0 ! ! D24 D(7,1,23,13) 158.432 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 34.3591 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) -155.3313 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -168.9677 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) 1.3419 -DE/DX = 0.0 ! ! D29 D(18,2,3,4) -93.55 -DE/DX = 0.0 ! ! D30 D(18,2,3,9) 76.7595 -DE/DX = 0.0 ! ! D31 D(1,2,14,13) 49.9239 -DE/DX = 0.0 ! ! D32 D(1,2,14,15) -61.399 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D34 D(2,3,4,10) 170.3471 -DE/DX = 0.0 ! ! D35 D(2,3,4,15) 49.9723 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) -170.3472 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D38 D(9,3,4,15) -120.3749 -DE/DX = 0.0 ! ! D39 D(14,3,4,5) -49.9724 -DE/DX = 0.0 ! ! D40 D(14,3,4,10) 120.3748 -DE/DX = 0.0 ! ! D41 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D42 D(4,3,14,8) 153.5472 -DE/DX = 0.0 ! ! D43 D(4,3,14,13) 112.6277 -DE/DX = 0.0 ! ! D44 D(4,3,14,15) 0.0001 -DE/DX = 0.0 ! ! D45 D(4,3,14,18) -126.8742 -DE/DX = 0.0 ! ! D46 D(9,3,14,8) -82.1829 -DE/DX = 0.0 ! ! D47 D(9,3,14,13) -123.1023 -DE/DX = 0.0 ! ! D48 D(9,3,14,15) 124.27 -DE/DX = 0.0 ! ! D49 D(9,3,14,18) -2.6042 -DE/DX = 0.0 ! ! D50 D(3,4,5,6) -34.359 -DE/DX = 0.0 ! ! D51 D(3,4,5,11) 168.9677 -DE/DX = 0.0 ! ! D52 D(3,4,5,19) 93.55 -DE/DX = 0.0 ! ! D53 D(10,4,5,6) 155.3314 -DE/DX = 0.0 ! ! D54 D(10,4,5,11) -1.3419 -DE/DX = 0.0 ! ! D55 D(10,4,5,19) -76.7596 -DE/DX = 0.0 ! ! D56 D(3,4,15,11) -153.5472 -DE/DX = 0.0 ! ! D57 D(3,4,15,14) 0.0001 -DE/DX = 0.0 ! ! D58 D(3,4,15,16) -112.6275 -DE/DX = 0.0 ! ! D59 D(3,4,15,19) 126.8745 -DE/DX = 0.0 ! ! D60 D(10,4,15,11) 82.1829 -DE/DX = 0.0 ! ! D61 D(10,4,15,14) -124.2699 -DE/DX = 0.0 ! ! D62 D(10,4,15,16) 123.1026 -DE/DX = 0.0 ! ! D63 D(10,4,15,19) 2.6045 -DE/DX = 0.0 ! ! D64 D(4,5,6,1) 32.8791 -DE/DX = 0.0 ! ! D65 D(4,5,6,12) -87.8198 -DE/DX = 0.0 ! ! D66 D(4,5,6,22) 156.8355 -DE/DX = 0.0 ! ! D67 D(11,5,6,1) -169.4056 -DE/DX = 0.0 ! ! D68 D(11,5,6,12) 69.8955 -DE/DX = 0.0 ! ! D69 D(11,5,6,22) -45.4492 -DE/DX = 0.0 ! ! D70 D(15,5,6,1) -65.9933 -DE/DX = 0.0 ! ! D71 D(15,5,6,12) 173.3079 -DE/DX = 0.0 ! ! D72 D(15,5,6,22) 57.9632 -DE/DX = 0.0 ! ! D73 D(19,5,6,1) -71.1509 -DE/DX = 0.0 ! ! D74 D(19,5,6,12) 168.1502 -DE/DX = 0.0 ! ! D75 D(19,5,6,22) 52.8055 -DE/DX = 0.0 ! ! D76 D(6,5,15,14) 61.3992 -DE/DX = 0.0 ! ! D77 D(6,5,15,16) -49.9237 -DE/DX = 0.0 ! ! D78 D(1,6,22,16) 83.5112 -DE/DX = 0.0 ! ! D79 D(5,6,22,16) -42.4409 -DE/DX = 0.0 ! ! D80 D(12,6,22,16) -158.4323 -DE/DX = 0.0 ! ! D81 D(17,13,14,2) -111.1104 -DE/DX = 0.0 ! ! D82 D(17,13,14,3) -104.6077 -DE/DX = 0.0 ! ! D83 D(17,13,14,8) -134.4339 -DE/DX = 0.0 ! ! D84 D(17,13,14,15) 0.5686 -DE/DX = 0.0 ! ! D85 D(17,13,14,18) 153.6434 -DE/DX = 0.0 ! ! D86 D(20,13,14,2) 69.057 -DE/DX = 0.0 ! ! D87 D(20,13,14,3) 75.5597 -DE/DX = 0.0 ! ! D88 D(20,13,14,8) 45.7334 -DE/DX = 0.0 ! ! D89 D(20,13,14,15) -179.2641 -DE/DX = 0.0 ! ! D90 D(20,13,14,18) -26.1892 -DE/DX = 0.0 ! ! D91 D(23,13,14,2) -22.2447 -DE/DX = 0.0 ! ! D92 D(23,13,14,3) -15.742 -DE/DX = 0.0 ! ! D93 D(23,13,14,8) -45.5682 -DE/DX = 0.0 ! ! D94 D(23,13,14,15) 89.4343 -DE/DX = 0.0 ! ! D95 D(23,13,14,18) -117.4909 -DE/DX = 0.0 ! ! D96 D(14,13,17,16) -0.9242 -DE/DX = 0.0 ! ! D97 D(20,13,17,16) 178.9437 -DE/DX = 0.0 ! ! D98 D(23,13,17,16) -92.7746 -DE/DX = 0.0 ! ! D99 D(14,13,23,1) -4.0139 -DE/DX = 0.0 ! ! D100 D(17,13,23,1) 104.984 -DE/DX = 0.0 ! ! D101 D(20,13,23,1) -138.8738 -DE/DX = 0.0 ! ! D102 D(2,14,15,4) -27.052 -DE/DX = 0.0 ! ! D103 D(2,14,15,5) -0.0001 -DE/DX = 0.0 ! ! D104 D(2,14,15,11) 0.3527 -DE/DX = 0.0 ! ! D105 D(2,14,15,16) 106.1721 -DE/DX = 0.0 ! ! D106 D(2,14,15,19) -102.6832 -DE/DX = 0.0 ! ! D107 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! ! D108 D(3,14,15,5) 27.0519 -DE/DX = 0.0 ! ! D109 D(3,14,15,11) 27.4047 -DE/DX = 0.0 ! ! D110 D(3,14,15,16) 133.2241 -DE/DX = 0.0 ! ! D111 D(3,14,15,19) -75.6312 -DE/DX = 0.0 ! ! D112 D(8,14,15,4) -27.405 -DE/DX = 0.0 ! ! D113 D(8,14,15,5) -0.3531 -DE/DX = 0.0 ! ! D114 D(8,14,15,11) -0.0003 -DE/DX = 0.0 ! ! D115 D(8,14,15,16) 105.8192 -DE/DX = 0.0 ! ! D116 D(8,14,15,19) -103.0361 -DE/DX = 0.0 ! ! D117 D(13,14,15,4) -133.2242 -DE/DX = 0.0 ! ! D118 D(13,14,15,5) -106.1723 -DE/DX = 0.0 ! ! D119 D(13,14,15,11) -105.8195 -DE/DX = 0.0 ! ! D120 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D121 D(13,14,15,19) 151.1447 -DE/DX = 0.0 ! ! D122 D(18,14,15,4) 75.6313 -DE/DX = 0.0 ! ! D123 D(18,14,15,5) 102.6832 -DE/DX = 0.0 ! ! D124 D(18,14,15,11) 103.036 -DE/DX = 0.0 ! ! D125 D(18,14,15,16) -151.1446 -DE/DX = 0.0 ! ! D126 D(18,14,15,19) 0.0001 -DE/DX = 0.0 ! ! D127 D(4,15,16,17) 104.6075 -DE/DX = 0.0 ! ! D128 D(4,15,16,21) -75.5598 -DE/DX = 0.0 ! ! D129 D(4,15,16,22) 15.7416 -DE/DX = 0.0 ! ! D130 D(5,15,16,17) 111.1104 -DE/DX = 0.0 ! ! D131 D(5,15,16,21) -69.0569 -DE/DX = 0.0 ! ! D132 D(5,15,16,22) 22.2445 -DE/DX = 0.0 ! ! D133 D(11,15,16,17) 134.4339 -DE/DX = 0.0 ! ! D134 D(11,15,16,21) -45.7334 -DE/DX = 0.0 ! ! D135 D(11,15,16,22) 45.568 -DE/DX = 0.0 ! ! D136 D(14,15,16,17) -0.5685 -DE/DX = 0.0 ! ! D137 D(14,15,16,21) 179.2642 -DE/DX = 0.0 ! ! D138 D(14,15,16,22) -89.4345 -DE/DX = 0.0 ! ! D139 D(19,15,16,17) -153.6436 -DE/DX = 0.0 ! ! D140 D(19,15,16,21) 26.1891 -DE/DX = 0.0 ! ! D141 D(19,15,16,22) 117.4905 -DE/DX = 0.0 ! ! D142 D(15,16,17,13) 0.9242 -DE/DX = 0.0 ! ! D143 D(21,16,17,13) -178.9437 -DE/DX = 0.0 ! ! D144 D(22,16,17,13) 92.7746 -DE/DX = 0.0 ! ! D145 D(15,16,22,6) 4.0143 -DE/DX = 0.0 ! ! D146 D(17,16,22,6) -104.9836 -DE/DX = 0.0 ! ! D147 D(21,16,22,6) 138.8742 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973389 -0.758301 1.441428 2 6 0 -1.374132 -1.358458 0.138120 3 6 0 -2.310757 -0.706940 -0.663468 4 6 0 -2.315018 0.689806 -0.668258 5 6 0 -1.382404 1.352510 0.128823 6 6 0 -0.978033 0.763763 1.436208 7 1 0 -1.700557 -1.127409 2.218111 8 1 0 -1.211804 -2.444141 0.038653 9 1 0 -2.916221 -1.267578 -1.390083 10 1 0 -2.923876 1.241742 -1.398690 11 1 0 -1.226700 2.438456 0.021908 12 1 0 -1.707457 1.133746 2.210356 13 6 0 1.421539 -1.135515 -0.230550 14 6 0 0.288690 -0.707167 -1.095351 15 6 0 0.284391 0.702929 -1.100186 16 6 0 1.414589 1.144097 -0.238367 17 8 0 2.069337 0.008037 0.279069 18 1 0 -0.066165 -1.352926 -1.902074 19 1 0 -0.074379 1.340966 -1.911309 20 8 0 1.885095 -2.211907 0.110335 21 8 0 1.871565 2.225608 0.095121 22 1 0 0.031042 1.152804 1.742528 23 1 0 0.038035 -1.139066 1.750388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489763 0.000000 3 C 2.494349 1.394377 0.000000 4 C 2.889249 2.393930 1.396760 0.000000 5 C 2.519077 2.710997 2.393930 1.394376 0.000000 6 C 1.522081 2.519077 2.889249 2.494349 1.489763 7 H 1.126166 2.118089 2.975338 3.465684 3.258274 8 H 2.206055 1.102249 2.172220 3.396827 3.801552 9 H 3.471515 2.172948 1.099487 2.171135 3.394781 10 H 3.983823 3.394781 2.171135 1.099487 2.172948 11 H 3.506916 3.801552 3.396827 2.172221 1.102249 12 H 2.170241 3.258274 3.465683 2.975338 2.118089 13 C 2.945078 2.828675 3.781684 4.181537 3.765836 14 C 2.833850 2.170394 2.635080 2.985505 2.921203 15 C 3.190142 2.921202 2.985506 2.635083 2.170397 16 C 3.484719 3.765832 4.181537 3.781687 2.828680 17 O 3.346123 3.707379 4.537047 4.537049 3.707384 18 H 3.515059 2.423469 2.643792 3.279085 3.629933 19 H 4.056598 3.629932 3.279087 2.643794 2.423468 20 O 3.472133 3.369229 4.524254 5.164019 4.835490 21 O 4.337052 4.835486 5.164020 4.524258 3.369235 22 H 2.179877 3.294704 3.838161 3.395623 2.154473 23 H 1.124018 2.154473 3.395623 3.838161 3.294704 6 7 8 9 10 6 C 0.000000 7 H 2.170241 0.000000 8 H 3.506916 2.592818 0.000000 9 H 3.983823 3.810059 2.516074 0.000000 10 H 3.471515 4.493400 4.310787 2.509347 0.000000 11 H 2.206054 4.214646 4.882649 4.310788 2.516074 12 H 1.126166 2.261178 4.214646 4.493399 3.810060 13 C 3.484723 3.967808 2.952875 4.492007 5.089061 14 C 3.190144 3.887511 2.560181 3.266861 3.769727 15 C 2.833851 4.277997 3.666007 3.769729 3.266864 16 C 2.945080 4.571451 4.455349 5.089061 4.492011 17 O 3.346126 4.388762 4.103275 5.410088 5.410091 18 H 4.056600 4.438245 2.503929 2.896937 3.892584 19 H 3.515057 5.078330 4.407167 3.892588 2.896939 20 O 4.337056 4.298344 3.106421 5.118169 6.109914 21 O 3.472134 5.339463 5.596151 6.109916 5.118175 22 H 1.124018 2.902410 4.169637 4.935368 4.313549 23 H 2.179877 1.800446 2.489047 4.313549 4.935368 11 12 13 14 15 11 H 0.000000 12 H 2.592818 0.000000 13 C 4.455354 4.571454 0.000000 14 C 3.666008 4.277998 1.488190 0.000000 15 C 2.560184 3.887512 2.330075 1.410111 0.000000 16 C 2.952882 3.967810 2.279637 2.330075 1.488190 17 O 4.103283 4.388766 1.409633 2.360350 2.360350 18 H 4.407167 5.078332 2.248226 1.092578 2.234379 19 H 2.503928 4.438244 3.345995 2.234380 1.092578 20 O 5.596156 5.339467 1.220535 2.503284 3.538910 21 O 3.106430 4.298346 3.406719 3.538910 2.503284 22 H 2.489046 1.800445 3.326098 3.402856 2.889221 23 H 4.169636 2.902410 2.416240 2.889221 3.402853 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 3.406719 2.233958 2.931732 4.533154 0.000000 21 O 1.220535 2.233958 4.533154 2.931732 4.437561 22 H 2.416241 2.758052 4.423941 3.660197 4.174068 23 H 3.326091 2.758046 3.660201 4.423937 2.693026 21 22 23 21 O 0.000000 22 H 2.693024 0.000000 23 H 4.174059 2.291895 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 -0.965836 -0.761038 1.438915 2 6 0 -1.370626 -1.355499 0.134248 3 6 0 -2.306618 -0.698384 -0.663502 4 6 0 -2.306621 0.698377 -0.663504 5 6 0 -1.370632 1.355498 0.134244 6 6 0 -0.965840 0.761043 1.438913 7 1 0 -1.692806 -1.130588 2.215573 8 1 0 -1.211784 -2.441325 0.030787 9 1 0 -2.915027 -1.254680 -1.390995 10 1 0 -2.915031 1.254667 -1.391000 11 1 0 -1.211794 2.441324 0.030781 12 1 0 -1.692812 1.130591 2.215570 13 6 0 1.425083 -1.139818 -0.238440 14 6 0 0.292078 -0.705056 -1.099830 15 6 0 0.292078 0.705055 -1.099831 16 6 0 1.425082 1.139819 -0.238441 17 8 0 2.077236 0.000001 0.273981 18 1 0 -0.066119 -1.346960 -1.908150 19 1 0 -0.066121 1.346960 -1.908150 20 8 0 1.885927 -2.218780 0.097966 21 8 0 1.885926 2.218781 0.097964 22 1 0 0.044939 1.145953 1.744835 23 1 0 0.044944 -1.145942 1.744838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200791 0.8808647 0.6754191 ********************************************************************** 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 4.151514 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 4.148966 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148966 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 4.151514 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 0.897100 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 0.859923 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859923 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 0.897100 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 4.205189 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 0.892504 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892504 Mulliken atomic charges: 1 1 C -0.151514 2 C -0.080715 3 C -0.148966 4 C -0.148966 5 C -0.080715 6 C -0.151514 7 H 0.102900 8 H 0.138113 9 H 0.140077 10 H 0.140077 11 H 0.138113 12 H 0.102900 13 C 0.322702 14 C -0.205188 15 C -0.205189 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 0.107496 23 H 0.107496 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058882 2 C 0.057398 3 C -0.008889 4 C -0.008890 5 C 0.057399 6 C 0.058882 13 C 0.322702 14 C -0.034566 15 C -0.034567 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 -0.063176 2 C -0.119444 3 C -0.157083 4 C -0.157086 5 C -0.119440 6 C -0.063176 7 H 0.058142 8 H 0.098365 9 H 0.140653 10 H 0.140653 11 H 0.098364 12 H 0.058142 13 C 1.154992 14 C -0.136066 15 C -0.136071 16 C 1.154994 17 O -0.819597 18 H 0.094450 19 H 0.094450 20 O -0.718154 21 O -0.718154 22 H 0.057113 23 H 0.057113 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052079 2 C -0.021080 3 C -0.016431 4 C -0.016434 5 C -0.021076 6 C 0.052079 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 1.154992 14 C -0.041616 15 C -0.041621 16 C 1.154994 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= 4.705605731525D+02 E-N=-8.432726133925D+02 KE=-4.715048562585D+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 --- -812.1931 -1.4101 -1.3199 -0.0047 0.2255 1.0545 Low frequencies --- 2.1730 60.8550 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 -- -812.1931 60.8550 123.8670 Red. masses -- 7.0435 4.4894 7.1642 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8954 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 2 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 3 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 4 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 5 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 6 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 7 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 8 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 9 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 10 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 11 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 12 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 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 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 23 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 4 5 6 A A A Frequencies -- 139.2148 167.4988 218.9234 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 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 3 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 4 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.07 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 6 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 7 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.18 -0.11 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 9 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 10 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 11 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 12 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 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 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 23 1 0.24 -0.01 -0.05 0.10 0.00 0.00 0.22 0.20 -0.16 7 8 9 A A A Frequencies -- 234.7608 257.8348 359.4502 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 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 2 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 3 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 4 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 5 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 6 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 7 1 -0.23 -0.01 0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 8 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 9 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 10 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 11 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 12 1 -0.23 0.01 0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 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 -0.15 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 23 1 -0.15 0.01 0.27 -0.27 -0.11 0.28 -0.20 0.00 0.24 10 11 12 A A A Frequencies -- 390.6282 446.5990 500.8203 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 -0.03 0.00 -0.02 0.05 -0.07 0.00 0.02 0.00 0.02 2 6 0.04 0.01 -0.05 0.10 0.01 -0.05 -0.08 -0.03 0.07 3 6 -0.06 0.00 0.06 -0.04 0.00 0.06 0.13 0.02 -0.13 4 6 -0.06 0.00 0.06 0.04 0.00 -0.06 -0.13 0.02 0.13 5 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 0.08 -0.03 -0.07 6 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 -0.02 0.00 -0.02 7 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 0.17 -0.01 0.16 8 1 0.12 0.03 -0.10 0.02 -0.01 -0.05 -0.10 -0.03 0.08 9 1 -0.15 0.00 0.13 -0.14 -0.04 0.18 0.42 0.06 -0.40 10 1 -0.15 0.00 0.13 0.14 -0.04 -0.18 -0.42 0.06 0.40 11 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 0.10 -0.03 -0.08 12 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 -0.17 -0.01 -0.16 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 -0.06 0.01 0.05 -0.05 -0.03 -0.05 -0.08 0.04 0.11 23 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 0.08 0.04 -0.11 13 14 15 A A A Frequencies -- 554.9207 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 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 2 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 3 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 4 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 5 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 6 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 7 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 8 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 9 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 10 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 11 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 12 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 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 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 23 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 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 -- 9.2673 0.8738 4.8197 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.04 0.00 0.00 -0.01 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 -0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 4 6 -0.05 0.01 -0.03 0.01 0.00 0.00 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 0.06 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 7 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 8 1 0.23 0.17 -0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 9 1 0.07 -0.06 -0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 10 1 0.07 0.06 -0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 11 1 0.23 -0.17 -0.13 0.01 0.02 0.01 -0.12 0.04 0.10 12 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 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 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 23 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 19 20 21 A A A Frequencies -- 771.5547 802.3419 819.7738 Red. masses -- 5.8260 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 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 2 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 3 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 4 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 5 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 6 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 7 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 8 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 9 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 10 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 11 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 12 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 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 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 23 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 22 23 24 A A A Frequencies -- 877.5847 891.9307 971.0807 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2852 13.6384 1.0186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 2 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 3 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 4 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 5 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 6 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 7 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 8 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 9 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 10 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 11 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 12 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 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 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 23 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 25 26 27 A A A Frequencies -- 976.7601 984.8495 996.8594 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 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 2 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 3 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 4 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 5 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 6 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 7 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 8 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 9 1 -0.20 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 10 1 -0.20 0.00 0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 11 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 12 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 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 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 23 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 28 29 30 A A A Frequencies -- 1059.1428 1063.8561 1068.9953 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 -0.13 0.00 -0.02 -0.03 0.14 -0.12 0.03 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 0.02 0.00 0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 4 6 -0.02 0.00 -0.05 0.01 0.02 0.02 0.00 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 0.13 0.00 0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 7 1 0.21 -0.04 0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 8 1 -0.17 -0.03 0.17 0.30 0.08 0.41 0.06 0.00 -0.06 9 1 0.13 -0.15 0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 10 1 -0.13 -0.15 -0.07 0.06 0.16 0.09 0.08 0.08 0.02 11 1 0.17 -0.03 -0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 12 1 -0.21 -0.04 -0.24 -0.04 -0.18 -0.08 0.03 0.03 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 0.01 -0.11 0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 23 1 -0.01 -0.11 -0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 31 32 33 A A A Frequencies -- 1095.9808 1099.5863 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 -0.02 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 2 6 0.01 0.01 -0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 3 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 5 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 6 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 7 1 -0.01 -0.11 -0.04 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 8 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 0.15 0.11 0.02 9 1 0.01 0.00 -0.01 0.01 0.03 -0.02 0.15 -0.36 0.20 10 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 11 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 -0.15 0.11 -0.02 12 1 -0.01 0.11 -0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 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 0.02 -0.03 0.03 0.01 0.00 0.01 0.07 -0.26 0.12 23 1 0.02 0.03 0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 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 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 0.02 0.05 2 6 0.03 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 3 6 0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 4 6 0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 5 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 6 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 7 1 0.09 0.38 0.29 0.01 0.51 0.17 0.05 0.10 0.12 8 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 9 1 0.03 0.01 0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 10 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 11 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 0.20 0.05 0.38 12 1 0.09 -0.38 0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 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 0.35 -0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 23 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 37 38 39 A A A Frequencies -- 1198.6998 1203.0923 1208.2667 Red. masses -- 1.4779 1.5013 2.0267 Frc consts -- 1.2511 1.2803 1.7433 IR Inten -- 92.0920 0.8586 162.6553 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 -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 0.00 0.02 0.01 0.07 0.05 0.04 0.00 0.01 0.01 4 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 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 -0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 7 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 8 1 0.31 -0.01 0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 9 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 10 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 11 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 12 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 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 0.03 -0.18 0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 23 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 40 41 42 A A A Frequencies -- 1242.7586 1303.9945 1335.8899 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 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 2 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 3 6 0.02 -0.01 0.02 0.00 0.01 0.00 0.03 -0.06 0.02 4 6 0.02 0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 5 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 6 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 7 1 -0.07 -0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 8 1 0.12 0.01 0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 9 1 0.03 -0.04 0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 10 1 0.03 0.04 0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 11 1 0.12 -0.01 0.23 -0.03 0.00 0.00 0.20 0.02 0.31 12 1 -0.07 0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 0.12 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 -0.06 0.40 -0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 23 1 -0.06 -0.40 -0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 43 44 45 A A A Frequencies -- 1391.5399 1401.5410 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 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 2 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 3 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 4 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 5 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 6 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 7 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.07 -0.19 -0.19 8 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 9 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 10 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 11 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 12 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.07 0.19 -0.19 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 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 23 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 -0.05 -0.27 -0.27 46 47 48 A A A Frequencies -- 1415.1974 1442.3965 1470.7321 Red. masses -- 1.1212 2.2877 6.0532 Frc consts -- 1.3230 2.8042 7.7144 IR Inten -- 3.2347 2.8755 95.6576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 -0.01 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 0.01 0.01 -0.03 0.05 -0.02 0.07 -0.15 0.06 4 6 0.01 -0.01 0.01 0.03 0.05 0.02 0.07 0.15 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 -0.04 -0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 7 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 0.04 0.19 0.17 8 1 0.00 0.01 -0.01 0.05 -0.07 0.02 -0.13 0.01 0.11 9 1 0.01 0.00 0.01 0.11 -0.23 0.07 -0.01 -0.06 0.06 10 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 -0.01 0.06 0.06 11 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 -0.13 -0.01 0.11 12 1 0.35 0.25 0.19 0.15 -0.28 0.23 0.04 -0.19 0.17 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 -0.23 0.24 0.40 -0.02 -0.33 0.32 0.02 -0.11 0.08 23 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 0.02 0.11 0.08 49 50 51 A A A Frequencies -- 1544.1338 1665.6963 1691.7638 Red. masses -- 4.5786 9.5868 8.3909 Frc consts -- 6.4320 15.6716 14.1494 IR Inten -- 1.9071 14.3371 17.1335 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 2 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 3 6 0.09 0.23 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 4 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 5 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 -0.26 -0.13 -0.31 6 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 7 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 8 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 9 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 10 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 11 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 12 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 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 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 23 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 52 53 54 A A A Frequencies -- 2098.6477 2176.0252 2980.7303 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3484 202.3303 0.0431 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 0.06 0.00 -0.02 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 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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 0.00 0.00 -0.06 0.00 0.02 7 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 -0.18 0.38 8 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 -0.01 0.00 0.34 -0.18 -0.38 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 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.40 0.16 0.14 23 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14 55 56 57 A A A Frequencies -- 3003.4052 3071.9409 3073.1778 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 0.06 0.00 -0.02 0.02 -0.02 0.03 0.01 -0.03 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.06 0.00 -0.02 0.02 0.02 0.03 -0.01 -0.03 -0.03 7 1 -0.34 -0.19 0.39 0.30 0.13 -0.30 0.31 0.14 -0.31 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.34 0.19 0.39 0.30 -0.13 -0.30 -0.31 0.14 0.31 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 -0.38 -0.16 -0.14 -0.50 -0.18 -0.14 0.49 0.18 0.13 23 1 -0.38 0.16 -0.14 -0.50 0.18 -0.14 -0.49 0.18 -0.13 58 59 60 A A A Frequencies -- 3165.2079 3166.3754 3186.6601 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6937 4.6756 32.5311 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 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.03 -0.03 -0.04 4 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 -0.03 0.04 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 0.00 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 -0.10 0.69 0.07 -0.10 0.68 0.07 -0.02 0.11 0.01 9 1 -0.06 -0.06 -0.07 -0.08 -0.08 -0.10 0.39 0.35 0.46 10 1 0.06 -0.06 0.07 -0.08 0.08 -0.10 -0.39 0.35 -0.46 11 1 0.10 0.69 -0.07 -0.10 -0.68 0.07 0.02 0.11 -0.01 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 -0.01 -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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8603 3224.5028 3230.5988 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2446 46.3273 82.8255 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 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 0.00 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 -0.02 0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 9 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 10 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 11 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 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 -0.02 -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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 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 -- 1479.200202048.829182672.03178 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 4321.22 4419.83 4421.61 4554.02 4555.70 4584.89 4599.56 4639.33 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 0.165086D-68 -68.782290 -158.377075 Total V=0 0.281763D+17 16.449885 37.877259 Vib (Bot) 0.173525D-82 -82.760639 -190.563414 Vib (Bot) 1 0.339302D+01 0.530586 1.221719 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 -0.100996 Vib (Bot) 6 0.837212D+00 -0.077164 -0.177678 Vib (Bot) 7 0.754118D+00 -0.122561 -0.282207 Vib (Bot) 8 0.510106D+00 -0.292340 -0.673137 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 -1.114959 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267750 Vib (Bot) 13 0.261352D+00 -0.582775 -1.341888 Vib (Bot) 14 0.247854D+00 -0.605803 -1.394913 Vib (V=0) 0.296166D+03 2.471535 5.690921 Vib (V=0) 1 0.392966D+01 0.594355 1.368553 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 0.427230 Vib (V=0) 6 0.147515D+01 0.168837 0.388762 Vib (V=0) 7 0.140482D+01 0.147620 0.339907 Vib (V=0) 8 0.121429D+01 0.084322 0.194158 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 0.000000049 0.000000024 0.000000026 2 6 0.000000007 -0.000000074 -0.000000272 3 6 -0.000000112 -0.000000145 -0.000000011 4 6 -0.000000087 0.000000111 0.000000070 5 6 0.000000157 0.000000125 -0.000000274 6 6 0.000000007 0.000000002 0.000000008 7 1 0.000000005 -0.000000011 -0.000000011 8 1 -0.000000057 -0.000000012 0.000000078 9 1 -0.000000017 0.000000010 0.000000017 10 1 -0.000000015 0.000000006 0.000000041 11 1 -0.000000065 -0.000000035 0.000000031 12 1 0.000000010 0.000000004 -0.000000006 13 6 0.000000208 -0.000000088 -0.000000055 14 6 -0.000000056 -0.000000301 -0.000000082 15 6 -0.000000164 0.000000296 0.000000103 16 6 0.000000125 0.000000043 0.000000069 17 8 0.000000096 0.000000098 0.000000112 18 1 -0.000000046 0.000000023 0.000000129 19 1 -0.000000023 -0.000000009 0.000000019 20 8 0.000000019 -0.000000015 0.000000015 21 8 0.000000019 -0.000000028 -0.000000026 22 1 -0.000000026 -0.000000059 0.000000006 23 1 -0.000000035 0.000000035 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000301 RMS 0.000000096 1|1|UNPC-CHWS-274|Freq|RAM1|ZDO|C10H10O3|CAV09|10-Nov-2011|0||# opt=(c alcall,ts,modredundant,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,-0.9733892404,-0.7583011506,1.4414280784|C,-1.3741320 488,-1.358458197,0.1381202582|C,-2.3107569226,-0.7069396305,-0.6634677 075|C,-2.3150180761,0.6898061351,-0.6682584877|C,-1.3824035502,1.35251 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0.00000006,0.00000001,-0.00000008,0.00000002,-0.00000001,-0.00000002,0 .00000001,0.,-0.00000004,0.00000007,0.00000003,-0.00000003,0.,0.,0.,-0 .00000021,0.00000009,0.00000006,0.00000006,0.00000030,0.00000008,0.000 00016,-0.00000030,-0.00000010,-0.00000013,-0.00000004,-0.00000007,-0.0 0000010,-0.00000010,-0.00000011,0.00000005,-0.00000002,-0.00000013,0.0 0000002,0.,-0.00000002,-0.00000002,0.00000002,-0.00000001,-0.00000002, 0.00000003,0.00000003,0.00000003,0.00000006,0.,0.00000004,-0.00000003, -0.00000001|||@ 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 13.0 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 18:01:06 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:\Computational Labs\Mod3\DA2_exo_am1_unfreeze_opt_1.chk Charge = 0 Multiplicity = 1 C,0,-0.9733892404,-0.7583011506,1.4414280784 C,0,-1.3741320488,-1.358458197,0.1381202582 C,0,-2.3107569226,-0.7069396305,-0.6634677075 C,0,-2.3150180761,0.6898061351,-0.6682584877 C,0,-1.3824035502,1.3525103743,0.1288228394 C,0,-0.9780332664,0.7637634066,1.4362080311 H,0,-1.7005574528,-1.1274088295,2.21811124 H,0,-1.2118038268,-2.4441414232,0.0386530878 H,0,-2.9162212506,-1.2675781166,-1.3900830503 H,0,-2.9238761791,1.2417422658,-1.3986903673 H,0,-1.2266998033,2.4384559453,0.0219076812 H,0,-1.7074566094,1.133745564,2.2103563758 C,0,1.4215394248,-1.1355154249,-0.2305504683 C,0,0.2886900027,-0.7071669718,-1.095351282 C,0,0.2843909136,0.7029289148,-1.1001862551 C,0,1.4145889993,1.1440972025,-0.2383665998 O,0,2.0693374226,0.0080371483,0.2790687082 H,0,-0.0661645705,-1.3529258933,-1.9020737361 H,0,-0.0743793709,1.340965608,-1.911308987 O,0,1.8850948383,-2.2119070712,0.1103354247 O,0,1.8715649283,2.2256075197,0.0951213819 H,0,0.0310418771,1.1528040007,1.7425275786 H,0,0.0380347812,-1.1390664865,1.7503877659 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5221 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1262 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.124 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.1704 calculate D2E/DX2 analytically ! ! R8 R(2,18) 2.4235 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3968 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0995 calculate D2E/DX2 analytically ! ! R11 R(3,14) 2.6351 calculate D2E/DX2 analytically ! ! R12 R(4,5) 1.3944 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0995 calculate D2E/DX2 analytically ! ! R14 R(4,15) 2.6351 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.4898 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.1022 calculate D2E/DX2 analytically ! ! R17 R(5,15) 2.1704 calculate D2E/DX2 analytically ! ! R18 R(5,19) 2.4235 calculate D2E/DX2 analytically ! ! R19 R(6,12) 1.1262 calculate D2E/DX2 analytically ! ! R20 R(6,22) 1.124 calculate D2E/DX2 analytically ! ! R21 R(8,14) 2.5602 calculate D2E/DX2 analytically ! ! R22 R(11,15) 2.5602 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.4882 calculate D2E/DX2 analytically ! ! R24 R(13,17) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(13,20) 1.2205 calculate D2E/DX2 analytically ! ! R26 R(13,23) 2.4162 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.4101 calculate D2E/DX2 analytically ! ! R28 R(14,18) 1.0926 calculate D2E/DX2 analytically ! ! R29 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R30 R(15,19) 1.0926 calculate D2E/DX2 analytically ! ! R31 R(16,17) 1.4096 calculate D2E/DX2 analytically ! ! R32 R(16,21) 1.2205 calculate D2E/DX2 analytically ! ! R33 R(16,22) 2.4162 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5175 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 107.3148 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.246 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.1564 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 110.0255 calculate D2E/DX2 analytically ! ! A6 A(7,1,23) 106.2854 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.6948 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 115.8572 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 99.8 calculate D2E/DX2 analytically ! ! A10 A(1,2,18) 126.1843 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 120.4823 calculate D2E/DX2 analytically ! ! A12 A(3,2,18) 82.9641 calculate D2E/DX2 analytically ! ! A13 A(8,2,18) 81.1874 calculate D2E/DX2 analytically ! ! A14 A(2,3,4) 118.1163 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 120.7678 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 120.3949 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 90.1452 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 115.7772 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 118.1163 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 120.3949 calculate D2E/DX2 analytically ! ! A21 A(3,4,15) 90.1451 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 120.7678 calculate D2E/DX2 analytically ! ! A23 A(10,4,15) 115.7773 calculate D2E/DX2 analytically ! ! A24 A(4,5,6) 119.6948 calculate D2E/DX2 analytically ! ! A25 A(4,5,11) 120.4823 calculate D2E/DX2 analytically ! ! A26 A(4,5,19) 82.9642 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 115.8572 calculate D2E/DX2 analytically ! ! A28 A(6,5,15) 99.7999 calculate D2E/DX2 analytically ! ! A29 A(6,5,19) 126.1842 calculate D2E/DX2 analytically ! ! A30 A(11,5,19) 81.1874 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 113.5175 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 109.1564 calculate D2E/DX2 analytically ! ! A33 A(1,6,22) 110.0255 calculate D2E/DX2 analytically ! ! A34 A(5,6,12) 107.3148 calculate D2E/DX2 analytically ! ! A35 A(5,6,22) 110.246 calculate D2E/DX2 analytically ! ! A36 A(12,6,22) 106.2854 calculate D2E/DX2 analytically ! ! A37 A(14,13,17) 109.0508 calculate D2E/DX2 analytically ! ! A38 A(14,13,20) 134.8497 calculate D2E/DX2 analytically ! ! A39 A(14,13,23) 92.3483 calculate D2E/DX2 analytically ! ! A40 A(17,13,20) 116.0992 calculate D2E/DX2 analytically ! ! A41 A(17,13,23) 88.1622 calculate D2E/DX2 analytically ! ! A42 A(20,13,23) 89.2663 calculate D2E/DX2 analytically ! ! A43 A(2,14,13) 99.5889 calculate D2E/DX2 analytically ! ! A44 A(2,14,15) 107.439 calculate D2E/DX2 analytically ! ! A45 A(3,14,8) 49.4055 calculate D2E/DX2 analytically ! ! A46 A(3,14,13) 130.9739 calculate D2E/DX2 analytically ! ! A47 A(3,14,15) 89.8549 calculate D2E/DX2 analytically ! ! A48 A(3,14,18) 78.5024 calculate D2E/DX2 analytically ! ! A49 A(8,14,13) 89.6258 calculate D2E/DX2 analytically ! ! A50 A(8,14,15) 132.7018 calculate D2E/DX2 analytically ! ! A51 A(8,14,18) 74.6747 calculate D2E/DX2 analytically ! ! A52 A(13,14,15) 106.9862 calculate D2E/DX2 analytically ! ! A53 A(13,14,18) 120.4101 calculate D2E/DX2 analytically ! ! A54 A(15,14,18) 125.9807 calculate D2E/DX2 analytically ! ! A55 A(4,15,11) 49.4054 calculate D2E/DX2 analytically ! ! A56 A(4,15,14) 89.8548 calculate D2E/DX2 analytically ! ! A57 A(4,15,16) 130.974 calculate D2E/DX2 analytically ! ! A58 A(4,15,19) 78.5023 calculate D2E/DX2 analytically ! ! A59 A(5,15,14) 107.4389 calculate D2E/DX2 analytically ! ! A60 A(5,15,16) 99.5891 calculate D2E/DX2 analytically ! ! A61 A(11,15,14) 132.7017 calculate D2E/DX2 analytically ! ! A62 A(11,15,16) 89.626 calculate D2E/DX2 analytically ! ! A63 A(11,15,19) 74.6745 calculate D2E/DX2 analytically ! ! A64 A(14,15,16) 106.9862 calculate D2E/DX2 analytically ! ! A65 A(14,15,19) 125.9808 calculate D2E/DX2 analytically ! ! A66 A(16,15,19) 120.4102 calculate D2E/DX2 analytically ! ! A67 A(15,16,17) 109.0508 calculate D2E/DX2 analytically ! ! A68 A(15,16,21) 134.8497 calculate D2E/DX2 analytically ! ! A69 A(15,16,22) 92.3482 calculate D2E/DX2 analytically ! ! A70 A(17,16,21) 116.0992 calculate D2E/DX2 analytically ! ! A71 A(17,16,22) 88.1624 calculate D2E/DX2 analytically ! ! A72 A(21,16,22) 89.2661 calculate D2E/DX2 analytically ! ! A73 A(13,17,16) 107.9172 calculate D2E/DX2 analytically ! ! A74 A(6,22,16) 106.8209 calculate D2E/DX2 analytically ! ! A75 A(1,23,13) 106.8209 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -32.8791 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.4057 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) 65.9933 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,18) 71.1509 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 87.8198 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -69.8954 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,14) -173.3078 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,18) -168.1503 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,3) -156.8355 calculate D2E/DX2 analytically ! ! D10 D(23,1,2,8) 45.4493 calculate D2E/DX2 analytically ! ! D11 D(23,1,2,14) -57.9631 calculate D2E/DX2 analytically ! ! D12 D(23,1,2,18) -52.8056 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,12) 119.6554 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,22) -124.0762 calculate D2E/DX2 analytically ! ! D16 D(7,1,6,5) -119.6554 calculate D2E/DX2 analytically ! ! D17 D(7,1,6,12) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,6,22) 116.2684 calculate D2E/DX2 analytically ! ! D19 D(23,1,6,5) 124.0762 calculate D2E/DX2 analytically ! ! D20 D(23,1,6,12) -116.2684 calculate D2E/DX2 analytically ! ! D21 D(23,1,6,22) 0.0 calculate D2E/DX2 analytically ! ! D22 D(2,1,23,13) 42.4405 calculate D2E/DX2 analytically ! ! D23 D(6,1,23,13) -83.5115 calculate D2E/DX2 analytically ! ! D24 D(7,1,23,13) 158.432 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) 34.3591 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,9) -155.3313 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -168.9677 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,9) 1.3419 calculate D2E/DX2 analytically ! ! D29 D(18,2,3,4) -93.55 calculate D2E/DX2 analytically ! ! D30 D(18,2,3,9) 76.7595 calculate D2E/DX2 analytically ! ! D31 D(1,2,14,13) 49.9239 calculate D2E/DX2 analytically ! ! D32 D(1,2,14,15) -61.399 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,10) 170.3471 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,15) 49.9723 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) -170.3472 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) 0.0 calculate D2E/DX2 analytically ! ! D38 D(9,3,4,15) -120.3749 calculate D2E/DX2 analytically ! ! D39 D(14,3,4,5) -49.9724 calculate D2E/DX2 analytically ! ! D40 D(14,3,4,10) 120.3748 calculate D2E/DX2 analytically ! ! D41 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(4,3,14,8) 153.5472 calculate D2E/DX2 analytically ! ! D43 D(4,3,14,13) 112.6277 calculate D2E/DX2 analytically ! ! D44 D(4,3,14,15) 0.0001 calculate D2E/DX2 analytically ! ! D45 D(4,3,14,18) -126.8742 calculate D2E/DX2 analytically ! ! D46 D(9,3,14,8) -82.1829 calculate D2E/DX2 analytically ! ! D47 D(9,3,14,13) -123.1023 calculate D2E/DX2 analytically ! ! D48 D(9,3,14,15) 124.27 calculate D2E/DX2 analytically ! ! D49 D(9,3,14,18) -2.6042 calculate D2E/DX2 analytically ! ! D50 D(3,4,5,6) -34.359 calculate D2E/DX2 analytically ! ! D51 D(3,4,5,11) 168.9677 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,19) 93.55 calculate D2E/DX2 analytically ! ! D53 D(10,4,5,6) 155.3314 calculate D2E/DX2 analytically ! ! D54 D(10,4,5,11) -1.3419 calculate D2E/DX2 analytically ! ! D55 D(10,4,5,19) -76.7596 calculate D2E/DX2 analytically ! ! D56 D(3,4,15,11) -153.5472 calculate D2E/DX2 analytically ! ! D57 D(3,4,15,14) 0.0001 calculate D2E/DX2 analytically ! ! D58 D(3,4,15,16) -112.6275 calculate D2E/DX2 analytically ! ! D59 D(3,4,15,19) 126.8745 calculate D2E/DX2 analytically ! ! D60 D(10,4,15,11) 82.1829 calculate D2E/DX2 analytically ! ! D61 D(10,4,15,14) -124.2699 calculate D2E/DX2 analytically ! ! D62 D(10,4,15,16) 123.1026 calculate D2E/DX2 analytically ! ! D63 D(10,4,15,19) 2.6045 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,1) 32.8791 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,12) -87.8198 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,22) 156.8355 calculate D2E/DX2 analytically ! ! D67 D(11,5,6,1) -169.4056 calculate D2E/DX2 analytically ! ! D68 D(11,5,6,12) 69.8955 calculate D2E/DX2 analytically ! ! D69 D(11,5,6,22) -45.4492 calculate D2E/DX2 analytically ! ! D70 D(15,5,6,1) -65.9933 calculate D2E/DX2 analytically ! ! D71 D(15,5,6,12) 173.3079 calculate D2E/DX2 analytically ! ! D72 D(15,5,6,22) 57.9632 calculate D2E/DX2 analytically ! ! D73 D(19,5,6,1) -71.1509 calculate D2E/DX2 analytically ! ! D74 D(19,5,6,12) 168.1502 calculate D2E/DX2 analytically ! ! D75 D(19,5,6,22) 52.8055 calculate D2E/DX2 analytically ! ! D76 D(6,5,15,14) 61.3992 calculate D2E/DX2 analytically ! ! D77 D(6,5,15,16) -49.9237 calculate D2E/DX2 analytically ! ! D78 D(1,6,22,16) 83.5112 calculate D2E/DX2 analytically ! ! D79 D(5,6,22,16) -42.4409 calculate D2E/DX2 analytically ! ! D80 D(12,6,22,16) -158.4323 calculate D2E/DX2 analytically ! ! D81 D(17,13,14,2) -111.1104 calculate D2E/DX2 analytically ! ! D82 D(17,13,14,3) -104.6077 calculate D2E/DX2 analytically ! ! D83 D(17,13,14,8) -134.4339 calculate D2E/DX2 analytically ! ! D84 D(17,13,14,15) 0.5686 calculate D2E/DX2 analytically ! ! D85 D(17,13,14,18) 153.6434 calculate D2E/DX2 analytically ! ! D86 D(20,13,14,2) 69.057 calculate D2E/DX2 analytically ! ! D87 D(20,13,14,3) 75.5597 calculate D2E/DX2 analytically ! ! D88 D(20,13,14,8) 45.7334 calculate D2E/DX2 analytically ! ! D89 D(20,13,14,15) -179.2641 calculate D2E/DX2 analytically ! ! D90 D(20,13,14,18) -26.1892 calculate D2E/DX2 analytically ! ! D91 D(23,13,14,2) -22.2447 calculate D2E/DX2 analytically ! ! D92 D(23,13,14,3) -15.742 calculate D2E/DX2 analytically ! ! D93 D(23,13,14,8) -45.5682 calculate D2E/DX2 analytically ! ! D94 D(23,13,14,15) 89.4343 calculate D2E/DX2 analytically ! ! D95 D(23,13,14,18) -117.4909 calculate D2E/DX2 analytically ! ! D96 D(14,13,17,16) -0.9242 calculate D2E/DX2 analytically ! ! D97 D(20,13,17,16) 178.9437 calculate D2E/DX2 analytically ! ! D98 D(23,13,17,16) -92.7746 calculate D2E/DX2 analytically ! ! D99 D(14,13,23,1) -4.0139 calculate D2E/DX2 analytically ! ! D100 D(17,13,23,1) 104.984 calculate D2E/DX2 analytically ! ! D101 D(20,13,23,1) -138.8738 calculate D2E/DX2 analytically ! ! D102 D(2,14,15,4) -27.052 calculate D2E/DX2 analytically ! ! D103 D(2,14,15,5) -0.0001 calculate D2E/DX2 analytically ! ! D104 D(2,14,15,11) 0.3527 calculate D2E/DX2 analytically ! ! D105 D(2,14,15,16) 106.1721 calculate D2E/DX2 analytically ! ! D106 D(2,14,15,19) -102.6832 calculate D2E/DX2 analytically ! ! D107 D(3,14,15,4) 0.0 calculate D2E/DX2 analytically ! ! D108 D(3,14,15,5) 27.0519 calculate D2E/DX2 analytically ! ! D109 D(3,14,15,11) 27.4047 calculate D2E/DX2 analytically ! ! D110 D(3,14,15,16) 133.2241 calculate D2E/DX2 analytically ! ! D111 D(3,14,15,19) -75.6312 calculate D2E/DX2 analytically ! ! D112 D(8,14,15,4) -27.405 calculate D2E/DX2 analytically ! ! D113 D(8,14,15,5) -0.3531 calculate D2E/DX2 analytically ! ! D114 D(8,14,15,11) -0.0003 calculate D2E/DX2 analytically ! ! D115 D(8,14,15,16) 105.8192 calculate D2E/DX2 analytically ! ! D116 D(8,14,15,19) -103.0361 calculate D2E/DX2 analytically ! ! D117 D(13,14,15,4) -133.2242 calculate D2E/DX2 analytically ! ! D118 D(13,14,15,5) -106.1723 calculate D2E/DX2 analytically ! ! D119 D(13,14,15,11) -105.8195 calculate D2E/DX2 analytically ! ! D120 D(13,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D121 D(13,14,15,19) 151.1447 calculate D2E/DX2 analytically ! ! D122 D(18,14,15,4) 75.6313 calculate D2E/DX2 analytically ! ! D123 D(18,14,15,5) 102.6832 calculate D2E/DX2 analytically ! ! D124 D(18,14,15,11) 103.036 calculate D2E/DX2 analytically ! ! D125 D(18,14,15,16) -151.1446 calculate D2E/DX2 analytically ! ! D126 D(18,14,15,19) 0.0001 calculate D2E/DX2 analytically ! ! D127 D(4,15,16,17) 104.6075 calculate D2E/DX2 analytically ! ! D128 D(4,15,16,21) -75.5598 calculate D2E/DX2 analytically ! ! D129 D(4,15,16,22) 15.7416 calculate D2E/DX2 analytically ! ! D130 D(5,15,16,17) 111.1104 calculate D2E/DX2 analytically ! ! D131 D(5,15,16,21) -69.0569 calculate D2E/DX2 analytically ! ! D132 D(5,15,16,22) 22.2445 calculate D2E/DX2 analytically ! ! D133 D(11,15,16,17) 134.4339 calculate D2E/DX2 analytically ! ! D134 D(11,15,16,21) -45.7334 calculate D2E/DX2 analytically ! ! D135 D(11,15,16,22) 45.568 calculate D2E/DX2 analytically ! ! D136 D(14,15,16,17) -0.5685 calculate D2E/DX2 analytically ! ! D137 D(14,15,16,21) 179.2642 calculate D2E/DX2 analytically ! ! D138 D(14,15,16,22) -89.4345 calculate D2E/DX2 analytically ! ! D139 D(19,15,16,17) -153.6436 calculate D2E/DX2 analytically ! ! D140 D(19,15,16,21) 26.1891 calculate D2E/DX2 analytically ! ! D141 D(19,15,16,22) 117.4905 calculate D2E/DX2 analytically ! ! D142 D(15,16,17,13) 0.9242 calculate D2E/DX2 analytically ! ! D143 D(21,16,17,13) -178.9437 calculate D2E/DX2 analytically ! ! D144 D(22,16,17,13) 92.7746 calculate D2E/DX2 analytically ! ! D145 D(15,16,22,6) 4.0143 calculate D2E/DX2 analytically ! ! D146 D(17,16,22,6) -104.9836 calculate D2E/DX2 analytically ! ! D147 D(21,16,22,6) 138.8742 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 -0.973389 -0.758301 1.441428 2 6 0 -1.374132 -1.358458 0.138120 3 6 0 -2.310757 -0.706940 -0.663468 4 6 0 -2.315018 0.689806 -0.668258 5 6 0 -1.382404 1.352510 0.128823 6 6 0 -0.978033 0.763763 1.436208 7 1 0 -1.700557 -1.127409 2.218111 8 1 0 -1.211804 -2.444141 0.038653 9 1 0 -2.916221 -1.267578 -1.390083 10 1 0 -2.923876 1.241742 -1.398690 11 1 0 -1.226700 2.438456 0.021908 12 1 0 -1.707457 1.133746 2.210356 13 6 0 1.421539 -1.135515 -0.230550 14 6 0 0.288690 -0.707167 -1.095351 15 6 0 0.284391 0.702929 -1.100186 16 6 0 1.414589 1.144097 -0.238367 17 8 0 2.069337 0.008037 0.279069 18 1 0 -0.066165 -1.352926 -1.902074 19 1 0 -0.074379 1.340966 -1.911309 20 8 0 1.885095 -2.211907 0.110335 21 8 0 1.871565 2.225608 0.095121 22 1 0 0.031042 1.152804 1.742528 23 1 0 0.038035 -1.139066 1.750388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489763 0.000000 3 C 2.494349 1.394377 0.000000 4 C 2.889249 2.393930 1.396760 0.000000 5 C 2.519077 2.710997 2.393930 1.394376 0.000000 6 C 1.522081 2.519077 2.889249 2.494349 1.489763 7 H 1.126166 2.118089 2.975338 3.465684 3.258274 8 H 2.206055 1.102249 2.172220 3.396827 3.801552 9 H 3.471515 2.172948 1.099487 2.171135 3.394781 10 H 3.983823 3.394781 2.171135 1.099487 2.172948 11 H 3.506916 3.801552 3.396827 2.172221 1.102249 12 H 2.170241 3.258274 3.465683 2.975338 2.118089 13 C 2.945078 2.828675 3.781684 4.181537 3.765836 14 C 2.833850 2.170394 2.635080 2.985505 2.921203 15 C 3.190142 2.921202 2.985506 2.635083 2.170397 16 C 3.484719 3.765832 4.181537 3.781687 2.828680 17 O 3.346123 3.707379 4.537047 4.537049 3.707384 18 H 3.515059 2.423469 2.643792 3.279085 3.629933 19 H 4.056598 3.629932 3.279087 2.643794 2.423468 20 O 3.472133 3.369229 4.524254 5.164019 4.835490 21 O 4.337052 4.835486 5.164020 4.524258 3.369235 22 H 2.179877 3.294704 3.838161 3.395623 2.154473 23 H 1.124018 2.154473 3.395623 3.838161 3.294704 6 7 8 9 10 6 C 0.000000 7 H 2.170241 0.000000 8 H 3.506916 2.592818 0.000000 9 H 3.983823 3.810059 2.516074 0.000000 10 H 3.471515 4.493400 4.310787 2.509347 0.000000 11 H 2.206054 4.214646 4.882649 4.310788 2.516074 12 H 1.126166 2.261178 4.214646 4.493399 3.810060 13 C 3.484723 3.967808 2.952875 4.492007 5.089061 14 C 3.190144 3.887511 2.560181 3.266861 3.769727 15 C 2.833851 4.277997 3.666007 3.769729 3.266864 16 C 2.945080 4.571451 4.455349 5.089061 4.492011 17 O 3.346126 4.388762 4.103275 5.410088 5.410091 18 H 4.056600 4.438245 2.503929 2.896937 3.892584 19 H 3.515057 5.078330 4.407167 3.892588 2.896939 20 O 4.337056 4.298344 3.106421 5.118169 6.109914 21 O 3.472134 5.339463 5.596151 6.109916 5.118175 22 H 1.124018 2.902410 4.169637 4.935368 4.313549 23 H 2.179877 1.800446 2.489047 4.313549 4.935368 11 12 13 14 15 11 H 0.000000 12 H 2.592818 0.000000 13 C 4.455354 4.571454 0.000000 14 C 3.666008 4.277998 1.488190 0.000000 15 C 2.560184 3.887512 2.330075 1.410111 0.000000 16 C 2.952882 3.967810 2.279637 2.330075 1.488190 17 O 4.103283 4.388766 1.409633 2.360350 2.360350 18 H 4.407167 5.078332 2.248226 1.092578 2.234379 19 H 2.503928 4.438244 3.345995 2.234380 1.092578 20 O 5.596156 5.339467 1.220535 2.503284 3.538910 21 O 3.106430 4.298346 3.406719 3.538910 2.503284 22 H 2.489046 1.800445 3.326098 3.402856 2.889221 23 H 4.169636 2.902410 2.416240 2.889221 3.402853 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 3.406719 2.233958 2.931732 4.533154 0.000000 21 O 1.220535 2.233958 4.533154 2.931732 4.437561 22 H 2.416241 2.758052 4.423941 3.660197 4.174068 23 H 3.326091 2.758046 3.660201 4.423937 2.693026 21 22 23 21 O 0.000000 22 H 2.693024 0.000000 23 H 4.174059 2.291895 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 -0.965836 -0.761038 1.438915 2 6 0 -1.370626 -1.355499 0.134248 3 6 0 -2.306618 -0.698384 -0.663502 4 6 0 -2.306621 0.698377 -0.663504 5 6 0 -1.370632 1.355498 0.134244 6 6 0 -0.965840 0.761043 1.438913 7 1 0 -1.692806 -1.130588 2.215573 8 1 0 -1.211784 -2.441325 0.030787 9 1 0 -2.915027 -1.254680 -1.390995 10 1 0 -2.915031 1.254667 -1.391000 11 1 0 -1.211794 2.441324 0.030781 12 1 0 -1.692812 1.130591 2.215570 13 6 0 1.425083 -1.139818 -0.238440 14 6 0 0.292078 -0.705056 -1.099830 15 6 0 0.292078 0.705055 -1.099831 16 6 0 1.425082 1.139819 -0.238441 17 8 0 2.077236 0.000001 0.273981 18 1 0 -0.066119 -1.346960 -1.908150 19 1 0 -0.066121 1.346960 -1.908150 20 8 0 1.885927 -2.218780 0.097966 21 8 0 1.885926 2.218781 0.097964 22 1 0 0.044939 1.145953 1.744835 23 1 0 0.044944 -1.145942 1.744838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200791 0.8808647 0.6754191 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 470.5605731525 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:\Computational Labs\Mod3\DA2_exo_am1_unfreeze_opt_1.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) = -0.504198513883E-01 A.U. after 2 cycles Convg = 0.7331D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=810656. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-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 4.151514 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 4.148966 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148966 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 4.151514 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 0.897100 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 0.859923 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859923 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 0.897100 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 4.205189 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 0.892504 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.892504 Mulliken atomic charges: 1 1 C -0.151514 2 C -0.080715 3 C -0.148966 4 C -0.148966 5 C -0.080715 6 C -0.151514 7 H 0.102900 8 H 0.138113 9 H 0.140077 10 H 0.140077 11 H 0.138113 12 H 0.102900 13 C 0.322702 14 C -0.205188 15 C -0.205189 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 0.107496 23 H 0.107496 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058882 2 C 0.057398 3 C -0.008889 4 C -0.008890 5 C 0.057399 6 C 0.058882 13 C 0.322702 14 C -0.034566 15 C -0.034567 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 -0.063176 2 C -0.119444 3 C -0.157083 4 C -0.157086 5 C -0.119440 6 C -0.063176 7 H 0.058142 8 H 0.098365 9 H 0.140653 10 H 0.140653 11 H 0.098364 12 H 0.058142 13 C 1.154992 14 C -0.136066 15 C -0.136071 16 C 1.154994 17 O -0.819597 18 H 0.094450 19 H 0.094450 20 O -0.718154 21 O -0.718154 22 H 0.057113 23 H 0.057113 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052079 2 C -0.021080 3 C -0.016431 4 C -0.016434 5 C -0.021076 6 C 0.052079 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 1.154992 14 C -0.041616 15 C -0.041621 16 C 1.154994 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= 4.705605731525D+02 E-N=-8.432726134220D+02 KE=-4.715048562561D+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 --- -812.1931 -1.4102 -1.3199 -0.0047 0.2255 1.0545 Low frequencies --- 2.1730 60.8550 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 -- -812.1931 60.8550 123.8670 Red. masses -- 7.0435 4.4894 7.1642 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.8954 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 2 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 3 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 4 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 5 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 6 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 7 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 8 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 9 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 10 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 11 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 12 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 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 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 23 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 4 5 6 A A A Frequencies -- 139.2147 167.4988 218.9234 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 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 3 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 4 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.07 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 6 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 7 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.18 -0.11 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 9 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 10 1 0.05 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 11 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 12 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 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 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 23 1 0.24 -0.01 -0.05 0.10 0.00 0.00 0.22 0.20 -0.16 7 8 9 A A A Frequencies -- 234.7608 257.8348 359.4502 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 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 2 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 3 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 4 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 5 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 6 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 7 1 -0.23 -0.01 0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 8 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 9 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 10 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 11 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 12 1 -0.23 0.01 0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 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 -0.15 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 23 1 -0.15 0.01 0.27 -0.27 -0.11 0.28 -0.20 0.00 0.24 10 11 12 A A A Frequencies -- 390.6282 446.5990 500.8203 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 -0.03 0.00 -0.02 0.05 -0.07 0.00 0.02 0.00 0.02 2 6 0.04 0.01 -0.05 0.10 0.01 -0.05 -0.08 -0.03 0.07 3 6 -0.06 0.00 0.06 -0.04 0.00 0.06 0.13 0.02 -0.13 4 6 -0.06 0.00 0.06 0.04 0.00 -0.06 -0.13 0.02 0.13 5 6 0.04 -0.01 -0.05 -0.10 0.01 0.05 0.08 -0.03 -0.07 6 6 -0.03 0.00 -0.02 -0.05 -0.07 0.00 -0.02 0.00 -0.02 7 1 -0.10 0.01 -0.08 0.04 -0.14 -0.04 0.17 -0.01 0.16 8 1 0.12 0.03 -0.10 0.02 -0.01 -0.05 -0.10 -0.03 0.08 9 1 -0.15 0.00 0.13 -0.14 -0.04 0.18 0.42 0.06 -0.40 10 1 -0.15 0.00 0.13 0.14 -0.04 -0.18 -0.42 0.06 0.40 11 1 0.12 -0.03 -0.10 -0.02 -0.01 0.05 0.10 -0.03 -0.08 12 1 -0.10 -0.01 -0.08 -0.04 -0.14 0.04 -0.17 -0.01 -0.16 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 -0.06 0.01 0.05 -0.05 -0.03 -0.05 -0.08 0.04 0.11 23 1 -0.06 -0.01 0.05 0.05 -0.03 0.05 0.08 0.04 -0.11 13 14 15 A A A Frequencies -- 554.9207 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 -0.02 0.05 -0.05 0.05 -0.21 0.21 0.05 0.03 0.18 2 6 -0.01 0.00 -0.03 0.10 0.07 0.12 -0.03 0.31 0.04 3 6 -0.05 -0.02 0.00 0.12 0.18 0.16 -0.14 0.02 -0.16 4 6 0.05 -0.02 0.00 -0.12 0.18 -0.16 -0.14 -0.02 -0.16 5 6 0.01 0.00 0.03 -0.10 0.07 -0.12 -0.03 -0.31 0.04 6 6 0.02 0.05 0.05 -0.05 -0.21 -0.21 0.05 -0.03 0.18 7 1 -0.05 0.05 -0.07 -0.01 -0.14 0.19 0.22 -0.13 0.24 8 1 -0.01 -0.01 0.02 -0.01 0.07 -0.10 -0.03 0.30 0.06 9 1 -0.15 0.00 0.08 0.19 0.03 0.21 0.03 -0.19 -0.13 10 1 0.15 0.00 -0.08 -0.19 0.03 -0.21 0.03 0.19 -0.13 11 1 0.01 -0.01 -0.02 0.01 0.07 0.10 -0.03 -0.30 0.06 12 1 0.05 0.05 0.07 0.01 -0.14 -0.19 0.22 0.13 0.24 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 0.03 0.02 0.04 -0.02 -0.19 -0.32 0.12 0.02 -0.08 23 1 -0.03 0.02 -0.04 0.02 -0.19 0.32 0.12 -0.02 -0.08 16 17 18 A A A Frequencies -- 674.2423 698.0952 734.5361 Red. masses -- 6.7830 12.1762 6.0656 Frc consts -- 1.8168 3.4962 1.9282 IR Inten -- 9.2673 0.8738 4.8197 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.04 0.00 0.00 -0.01 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 -0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 4 6 -0.05 0.01 -0.03 0.01 0.00 0.00 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 0.06 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 7 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 8 1 0.23 0.17 -0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 9 1 0.07 -0.06 -0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 10 1 0.07 0.06 -0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 11 1 0.23 -0.17 -0.13 0.01 0.02 0.01 -0.12 0.04 0.10 12 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 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 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 23 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 19 20 21 A A A Frequencies -- 771.5547 802.3419 819.7738 Red. masses -- 5.8260 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 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 2 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 3 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 4 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 5 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 6 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 7 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 8 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 9 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 10 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 11 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 12 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 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 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 23 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 22 23 24 A A A Frequencies -- 877.5847 891.9307 971.0807 Red. masses -- 1.5091 1.1532 1.4852 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2852 13.6384 1.0186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 2 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 3 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 4 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 5 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 6 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 7 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 8 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 9 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 10 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 11 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 12 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 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 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 23 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 25 26 27 A A A Frequencies -- 976.7601 984.8495 996.8594 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 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 2 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 3 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 4 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 5 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 6 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 7 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 8 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 9 1 -0.20 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 10 1 -0.20 0.00 0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 11 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 12 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 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 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 23 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 28 29 30 A A A Frequencies -- 1059.1428 1063.8561 1068.9953 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 -0.13 0.00 -0.02 -0.03 0.14 -0.12 0.03 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 0.02 0.00 0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 4 6 -0.02 0.00 -0.05 0.01 0.02 0.02 0.00 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 0.13 0.00 0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 7 1 0.21 -0.04 0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 8 1 -0.17 -0.03 0.17 0.30 0.08 0.41 0.06 0.00 -0.06 9 1 0.13 -0.15 0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 10 1 -0.13 -0.15 -0.07 0.06 0.16 0.09 0.08 0.08 0.02 11 1 0.17 -0.03 -0.17 0.30 -0.08 0.41 -0.06 0.00 0.06 12 1 -0.21 -0.04 -0.24 -0.04 -0.18 -0.08 0.03 0.03 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 0.01 -0.11 0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 23 1 -0.01 -0.11 -0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 31 32 33 A A A Frequencies -- 1095.9808 1099.5863 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 -0.02 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 2 6 0.01 0.01 -0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 3 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 5 6 0.01 -0.01 -0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 6 6 0.00 0.02 0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 7 1 -0.01 -0.11 -0.04 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 8 1 -0.13 -0.01 -0.04 -0.15 0.00 -0.09 0.15 0.11 0.02 9 1 0.01 0.00 -0.01 0.01 0.03 -0.02 0.15 -0.36 0.20 10 1 0.01 0.00 -0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 11 1 -0.13 0.01 -0.04 -0.15 0.00 -0.09 -0.15 0.11 -0.02 12 1 -0.01 0.11 -0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 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 0.02 -0.03 0.03 0.01 0.00 0.01 0.07 -0.26 0.12 23 1 0.02 0.03 0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 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 -0.05 0.00 -0.02 0.08 0.00 -0.02 0.01 0.02 0.05 2 6 0.03 0.03 -0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 3 6 0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 4 6 0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 5 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 6 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 7 1 0.09 0.38 0.29 0.01 0.51 0.17 0.05 0.10 0.12 8 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 9 1 0.03 0.01 0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 10 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 11 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 0.20 0.05 0.38 12 1 0.09 -0.38 0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 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 0.35 -0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 23 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 37 38 39 A A A Frequencies -- 1198.6998 1203.0923 1208.2667 Red. masses -- 1.4779 1.5013 2.0267 Frc consts -- 1.2511 1.2803 1.7433 IR Inten -- 92.0920 0.8586 162.6553 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 0.01 -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 0.00 0.02 0.01 0.07 0.05 0.04 0.00 0.01 0.01 4 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 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 -0.01 -0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 7 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 8 1 0.31 -0.01 0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 9 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 10 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 11 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 12 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 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 0.03 -0.18 0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 23 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 40 41 42 A A A Frequencies -- 1242.7586 1303.9945 1335.8899 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 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 0.01 2 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 0.07 3 6 0.02 -0.01 0.02 0.00 0.01 0.00 0.03 -0.06 0.02 4 6 0.02 0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 -0.02 5 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 -0.07 6 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 7 1 -0.07 -0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 -0.12 8 1 0.12 0.01 0.23 0.03 0.00 0.00 -0.20 0.02 -0.31 9 1 0.03 -0.04 0.04 0.03 -0.07 0.02 -0.18 0.39 -0.14 10 1 0.03 0.04 0.04 -0.03 -0.07 -0.02 0.18 0.39 0.14 11 1 0.12 -0.01 0.23 -0.03 0.00 0.00 0.20 0.02 0.31 12 1 -0.07 0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 0.12 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 -0.06 0.40 -0.28 -0.01 0.05 -0.02 0.05 -0.23 0.16 23 1 -0.06 -0.40 -0.28 0.01 0.05 0.02 -0.05 -0.23 -0.16 43 44 45 A A A Frequencies -- 1391.5399 1401.5410 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 0.00 0.02 -0.01 -0.01 0.06 -0.03 0.03 0.29 0.12 2 6 -0.01 0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.09 -0.04 3 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.03 -0.01 4 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.02 0.03 -0.01 5 6 -0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.09 -0.04 6 6 0.00 -0.02 -0.01 0.01 0.06 0.03 0.03 -0.29 0.12 7 1 0.10 -0.08 0.05 0.35 -0.25 0.19 -0.07 -0.19 -0.19 8 1 -0.01 0.01 -0.02 0.00 -0.02 -0.01 -0.14 -0.07 -0.35 9 1 0.00 0.00 0.02 0.03 -0.06 0.02 0.04 -0.11 -0.01 10 1 0.00 0.00 0.02 -0.03 -0.06 -0.02 0.04 0.11 -0.01 11 1 -0.01 -0.01 -0.02 0.00 -0.02 0.01 -0.14 0.07 -0.35 12 1 0.10 0.08 0.05 -0.35 -0.25 -0.19 -0.07 0.19 -0.19 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 -0.06 0.04 0.13 0.23 -0.24 -0.39 -0.05 0.27 -0.27 23 1 -0.06 -0.04 0.13 -0.23 -0.24 0.39 -0.05 -0.27 -0.27 46 47 48 A A A Frequencies -- 1415.1974 1442.3965 1470.7321 Red. masses -- 1.1212 2.2877 6.0532 Frc consts -- 1.3230 2.8042 7.7144 IR Inten -- 3.2347 2.8755 95.6576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 -0.01 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 0.01 0.01 -0.03 0.05 -0.02 0.07 -0.15 0.06 4 6 0.01 -0.01 0.01 0.03 0.05 0.02 0.07 0.15 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 -0.04 -0.05 -0.05 0.10 -0.17 0.00 0.01 0.06 7 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 0.04 0.19 0.17 8 1 0.00 0.01 -0.01 0.05 -0.07 0.02 -0.13 0.01 0.11 9 1 0.01 0.00 0.01 0.11 -0.23 0.07 -0.01 -0.06 0.06 10 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 -0.01 0.06 0.06 11 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.02 -0.13 -0.01 0.11 12 1 0.35 0.25 0.19 0.15 -0.28 0.23 0.04 -0.19 0.17 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 -0.23 0.24 0.40 -0.02 -0.33 0.32 0.02 -0.11 0.08 23 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 0.02 0.11 0.08 49 50 51 A A A Frequencies -- 1544.1338 1665.6963 1691.7638 Red. masses -- 4.5786 9.5868 8.3909 Frc consts -- 6.4320 15.6716 14.1494 IR Inten -- 1.9071 14.3371 17.1335 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 2 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 3 6 0.09 0.23 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 4 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 5 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 -0.26 -0.13 -0.31 6 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 7 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 8 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 9 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 10 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 11 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 12 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 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 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 23 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 52 53 54 A A A Frequencies -- 2098.6477 2176.0252 2980.7303 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3484 202.3303 0.0431 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 0.06 0.00 -0.02 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 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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 0.00 0.00 -0.06 0.00 0.02 7 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 -0.18 0.38 8 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 -0.01 0.00 0.34 -0.18 -0.38 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 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.40 0.16 0.14 23 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14 55 56 57 A A A Frequencies -- 3003.4052 3071.9409 3073.1778 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 0.06 0.00 -0.02 0.02 -0.02 0.03 0.01 -0.03 0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.06 0.00 -0.02 0.02 0.02 0.03 -0.01 -0.03 -0.03 7 1 -0.34 -0.19 0.39 0.30 0.13 -0.30 0.31 0.14 -0.31 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.34 0.19 0.39 0.30 -0.13 -0.30 -0.31 0.14 0.31 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 -0.38 -0.16 -0.14 -0.50 -0.18 -0.14 0.49 0.18 0.13 23 1 -0.38 0.16 -0.14 -0.50 0.18 -0.14 -0.49 0.18 -0.13 58 59 60 A A A Frequencies -- 3165.2079 3166.3754 3186.6601 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6937 4.6756 32.5311 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 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.03 -0.03 -0.04 4 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 -0.03 0.04 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 0.00 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 -0.10 0.69 0.07 -0.10 0.68 0.07 -0.02 0.11 0.01 9 1 -0.06 -0.06 -0.07 -0.08 -0.08 -0.10 0.39 0.35 0.46 10 1 0.06 -0.06 0.07 -0.08 0.08 -0.10 -0.39 0.35 -0.46 11 1 0.10 0.69 -0.07 -0.10 -0.68 0.07 0.02 0.11 -0.01 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 -0.01 -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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8603 3224.5028 3230.5988 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2446 46.3273 82.8255 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 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 0.00 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 -0.02 0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 9 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 10 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 11 1 -0.02 -0.14 0.01 0.00 0.01 0.00 0.00 -0.02 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 -0.02 -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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 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 -- 1479.200202048.829182672.03178 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 4321.22 4419.83 4421.61 4554.02 4555.70 4584.89 4599.56 4639.33 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 0.165086D-68 -68.782290 -158.377075 Total V=0 0.281764D+17 16.449885 37.877259 Vib (Bot) 0.173525D-82 -82.760639 -190.563414 Vib (Bot) 1 0.339302D+01 0.530586 1.221719 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 -0.100996 Vib (Bot) 6 0.837212D+00 -0.077164 -0.177678 Vib (Bot) 7 0.754118D+00 -0.122561 -0.282207 Vib (Bot) 8 0.510106D+00 -0.292340 -0.673137 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 -1.114959 Vib (Bot) 12 0.281464D+00 -0.550577 -1.267750 Vib (Bot) 13 0.261352D+00 -0.582775 -1.341888 Vib (Bot) 14 0.247854D+00 -0.605803 -1.394913 Vib (V=0) 0.296166D+03 2.471535 5.690921 Vib (V=0) 1 0.392966D+01 0.594355 1.368553 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 0.427230 Vib (V=0) 6 0.147515D+01 0.168837 0.388762 Vib (V=0) 7 0.140482D+01 0.147620 0.339907 Vib (V=0) 8 0.121429D+01 0.084322 0.194158 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 0.000000049 0.000000024 0.000000026 2 6 0.000000008 -0.000000074 -0.000000272 3 6 -0.000000112 -0.000000144 -0.000000011 4 6 -0.000000088 0.000000111 0.000000071 5 6 0.000000157 0.000000125 -0.000000273 6 6 0.000000007 0.000000002 0.000000008 7 1 0.000000006 -0.000000011 -0.000000011 8 1 -0.000000057 -0.000000012 0.000000078 9 1 -0.000000017 0.000000010 0.000000017 10 1 -0.000000014 0.000000006 0.000000041 11 1 -0.000000065 -0.000000035 0.000000030 12 1 0.000000009 0.000000004 -0.000000006 13 6 0.000000210 -0.000000088 -0.000000056 14 6 -0.000000057 -0.000000301 -0.000000081 15 6 -0.000000165 0.000000296 0.000000104 16 6 0.000000125 0.000000044 0.000000066 17 8 0.000000096 0.000000098 0.000000112 18 1 -0.000000046 0.000000023 0.000000129 19 1 -0.000000023 -0.000000009 0.000000019 20 8 0.000000018 -0.000000016 0.000000014 21 8 0.000000019 -0.000000028 -0.000000024 22 1 -0.000000026 -0.000000059 0.000000006 23 1 -0.000000035 0.000000035 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000301 RMS 0.000000096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000231 RMS 0.000000034 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: R7 R17 R21 R22 R8 1 0.36931 0.36931 0.21941 0.21941 0.18049 R18 R11 R14 D121 D125 1 0.18049 0.13798 0.13798 0.12564 -0.12564 Angle between quadratic step and forces= 69.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000184 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 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R2 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R3 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R4 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R5 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 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 2.63949 0.00000 0.00000 0.00000 0.00000 2.63950 R10 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R11 4.97958 0.00000 0.00000 0.00001 0.00001 4.97959 R12 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R13 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R14 4.97958 0.00000 0.00000 0.00000 0.00000 4.97959 R15 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R16 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R17 4.10146 0.00000 0.00000 0.00000 0.00000 4.10145 R18 4.57969 0.00000 0.00000 0.00000 0.00000 4.57969 R19 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R20 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R21 4.83804 0.00000 0.00000 0.00001 0.00001 4.83805 R22 4.83805 0.00000 0.00000 0.00000 0.00000 4.83805 R23 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R24 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R25 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R26 4.56603 0.00000 0.00000 0.00000 0.00000 4.56603 R27 2.66472 0.00000 0.00000 0.00000 0.00000 2.66472 R28 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R29 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R30 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R31 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R32 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R33 4.56603 0.00000 0.00000 0.00000 0.00000 4.56603 A1 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A2 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A3 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A4 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A5 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A6 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A7 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A8 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A9 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A10 2.20233 0.00000 0.00000 0.00000 0.00000 2.20233 A11 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A12 1.44800 0.00000 0.00000 0.00000 0.00000 1.44800 A13 1.41699 0.00000 0.00000 0.00000 0.00000 1.41699 A14 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A15 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A16 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A17 1.57333 0.00000 0.00000 0.00000 0.00000 1.57333 A18 2.02069 0.00000 0.00000 0.00000 0.00000 2.02070 A19 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A20 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A21 1.57333 0.00000 0.00000 0.00000 0.00000 1.57333 A22 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A23 2.02069 0.00000 0.00000 0.00000 0.00000 2.02070 A24 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A25 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A26 1.44800 0.00000 0.00000 0.00000 0.00000 1.44800 A27 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A28 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A29 2.20233 0.00000 0.00000 0.00000 0.00000 2.20233 A30 1.41699 0.00000 0.00000 0.00000 0.00000 1.41699 A31 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A32 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A33 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A34 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A35 1.92416 0.00000 0.00000 0.00000 0.00000 1.92416 A36 1.85503 0.00000 0.00000 0.00000 0.00000 1.85503 A37 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A38 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A39 1.61178 0.00000 0.00000 0.00000 0.00000 1.61178 A40 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A41 1.53872 0.00000 0.00000 0.00000 0.00000 1.53872 A42 1.55799 0.00000 0.00000 0.00000 0.00000 1.55799 A43 1.73815 0.00000 0.00000 0.00000 0.00000 1.73816 A44 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A45 0.86229 0.00000 0.00000 0.00000 0.00000 0.86229 A46 2.28593 0.00000 0.00000 0.00000 0.00000 2.28593 A47 1.56826 0.00000 0.00000 0.00000 0.00000 1.56826 A48 1.37013 0.00000 0.00000 0.00000 0.00000 1.37012 A49 1.56426 0.00000 0.00000 0.00000 0.00000 1.56427 A50 2.31608 0.00000 0.00000 0.00000 0.00000 2.31608 A51 1.30332 0.00000 0.00000 0.00000 0.00000 1.30331 A52 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A53 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A54 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A55 0.86229 0.00000 0.00000 0.00000 0.00000 0.86229 A56 1.56826 0.00000 0.00000 0.00000 0.00000 1.56826 A57 2.28593 0.00000 0.00000 0.00000 0.00000 2.28593 A58 1.37012 0.00000 0.00000 0.00000 0.00000 1.37012 A59 1.87516 0.00000 0.00000 0.00000 0.00000 1.87516 A60 1.73816 0.00000 0.00000 0.00000 0.00000 1.73816 A61 2.31608 0.00000 0.00000 0.00000 0.00000 2.31608 A62 1.56427 0.00000 0.00000 0.00000 0.00000 1.56427 A63 1.30332 0.00000 0.00000 0.00000 0.00000 1.30332 A64 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A65 2.19878 0.00000 0.00000 0.00000 0.00000 2.19878 A66 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A67 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A68 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A69 1.61178 0.00000 0.00000 0.00000 0.00000 1.61178 A70 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A71 1.53872 0.00000 0.00000 0.00000 0.00000 1.53872 A72 1.55799 0.00000 0.00000 0.00000 0.00000 1.55799 A73 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A74 1.86438 0.00000 0.00000 0.00000 0.00000 1.86438 A75 1.86438 0.00000 0.00000 0.00000 0.00000 1.86438 D1 -0.57385 0.00000 0.00000 0.00000 0.00000 -0.57385 D2 2.95669 0.00000 0.00000 0.00000 0.00000 2.95669 D3 1.15180 0.00000 0.00000 0.00000 0.00000 1.15180 D4 1.24182 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -2.16892 D62 2.14855 0.00000 0.00000 0.00000 0.00000 2.14854 D63 0.04546 0.00000 0.00000 0.00000 0.00000 0.04546 D64 0.57385 0.00000 0.00000 0.00000 0.00000 0.57385 D65 -1.53274 0.00000 0.00000 0.00000 0.00000 -1.53274 D66 2.73730 0.00000 0.00000 0.00000 0.00000 2.73730 D67 -2.95669 0.00000 0.00000 0.00000 0.00000 -2.95669 D68 1.21991 0.00000 0.00000 0.00000 0.00000 1.21990 D69 -0.79324 0.00000 0.00000 0.00000 0.00000 -0.79324 D70 -1.15180 0.00000 0.00000 0.00000 0.00000 -1.15180 D71 3.02479 0.00000 0.00000 0.00000 0.00000 3.02479 D72 1.01165 0.00000 0.00000 0.00000 0.00000 1.01165 D73 -1.24182 0.00000 0.00000 0.00000 0.00000 -1.24182 D74 2.93477 0.00000 0.00000 0.00000 0.00000 2.93477 D75 0.92163 0.00000 0.00000 0.00000 0.00000 0.92163 D76 1.07162 0.00000 0.00000 0.00000 0.00000 1.07162 D77 -0.87133 0.00000 0.00000 0.00000 0.00000 -0.87134 D78 1.45754 0.00000 0.00000 0.00000 0.00000 1.45755 D79 -0.74073 0.00000 0.00000 0.00000 0.00000 -0.74073 D80 -2.76516 0.00000 0.00000 0.00000 0.00000 -2.76516 D81 -1.93924 0.00000 0.00000 0.00000 0.00000 -1.93924 D82 -1.82575 0.00000 0.00000 0.00000 0.00000 -1.82575 D83 -2.34631 0.00000 0.00000 0.00000 0.00000 -2.34632 D84 0.00992 0.00000 0.00000 0.00000 0.00000 0.00992 D85 2.68158 0.00000 0.00000 0.00000 0.00000 2.68159 D86 1.20527 0.00000 0.00000 0.00000 0.00000 1.20527 D87 1.31877 0.00000 0.00000 0.00000 0.00000 1.31877 D88 0.79820 0.00000 0.00000 0.00000 0.00000 0.79820 D89 -3.12875 0.00000 0.00000 0.00000 0.00000 -3.12875 D90 -0.45709 0.00000 0.00000 0.00000 0.00000 -0.45709 D91 -0.38824 0.00000 0.00000 0.00000 0.00000 -0.38824 D92 -0.27475 0.00000 0.00000 0.00000 0.00000 -0.27475 D93 -0.79532 0.00000 0.00000 0.00000 0.00000 -0.79531 D94 1.56092 0.00000 0.00000 0.00000 0.00000 1.56092 D95 -2.05060 0.00000 0.00000 0.00000 0.00000 -2.05060 D96 -0.01613 0.00000 0.00000 0.00000 0.00000 -0.01613 D97 3.12316 0.00000 0.00000 0.00000 0.00000 3.12316 D98 -1.61922 0.00000 0.00000 0.00000 0.00000 -1.61922 D99 -0.07006 0.00000 0.00000 0.00000 0.00000 -0.07006 D100 1.83232 0.00000 0.00000 0.00000 0.00000 1.83231 D101 -2.42380 0.00000 0.00000 0.00000 0.00000 -2.42381 D102 -0.47215 0.00000 0.00000 0.00000 0.00000 -0.47214 D103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D104 0.00616 0.00000 0.00000 0.00000 0.00000 0.00616 D105 1.85305 0.00000 0.00000 0.00000 0.00000 1.85306 D106 -1.79216 0.00000 0.00000 0.00000 0.00000 -1.79216 D107 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D108 0.47214 0.00000 0.00000 0.00000 0.00000 0.47214 D109 0.47830 0.00000 0.00000 0.00000 0.00000 0.47830 D110 2.32520 0.00000 0.00000 0.00000 0.00000 2.32520 D111 -1.32001 0.00000 0.00000 0.00000 0.00000 -1.32001 D112 -0.47831 0.00000 0.00000 0.00000 0.00000 -0.47830 D113 -0.00616 0.00000 0.00000 0.00000 0.00000 -0.00616 D114 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D115 1.84689 0.00000 0.00000 0.00001 0.00001 1.84690 D116 -1.79832 0.00000 0.00000 0.00001 0.00001 -1.79831 D117 -2.32520 0.00000 0.00000 0.00000 0.00000 -2.32520 D118 -1.85306 0.00000 0.00000 0.00000 0.00000 -1.85306 D119 -1.84690 0.00000 0.00000 0.00000 0.00000 -1.84690 D120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D121 2.63797 0.00000 0.00000 0.00000 0.00000 2.63797 D122 1.32001 0.00000 0.00000 0.00000 0.00000 1.32001 D123 1.79216 0.00000 0.00000 0.00000 0.00000 1.79216 D124 1.79832 0.00000 0.00000 0.00000 0.00000 1.79831 D125 -2.63797 0.00000 0.00000 0.00000 0.00000 -2.63797 D126 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D127 1.82575 0.00000 0.00000 0.00000 0.00000 1.82575 D128 -1.31877 0.00000 0.00000 0.00000 0.00000 -1.31877 D129 0.27474 0.00000 0.00000 0.00000 0.00000 0.27475 D130 1.93924 0.00000 0.00000 0.00000 0.00000 1.93924 D131 -1.20527 0.00000 0.00000 0.00000 0.00000 -1.20527 D132 0.38824 0.00000 0.00000 0.00000 0.00000 0.38824 D133 2.34631 0.00000 0.00000 0.00000 0.00000 2.34632 D134 -0.79820 0.00000 0.00000 0.00000 0.00000 -0.79820 D135 0.79531 0.00000 0.00000 0.00000 0.00000 0.79531 D136 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D137 3.12875 0.00000 0.00000 0.00000 0.00000 3.12875 D138 -1.56093 0.00000 0.00000 0.00000 0.00000 -1.56092 D139 -2.68159 0.00000 0.00000 0.00000 0.00000 -2.68159 D140 0.45709 0.00000 0.00000 0.00000 0.00000 0.45709 D141 2.05060 0.00000 0.00000 0.00000 0.00000 2.05060 D142 0.01613 0.00000 0.00000 0.00000 0.00000 0.01613 D143 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D144 1.61922 0.00000 0.00000 0.00000 0.00000 1.61922 D145 0.07006 0.00000 0.00000 0.00000 0.00000 0.07006 D146 -1.83231 0.00000 0.00000 0.00000 0.00000 -1.83231 D147 2.42381 0.00000 0.00000 0.00000 0.00000 2.42381 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000002 0.001200 YES Predicted change in Energy=-2.996177D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4898 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5221 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1262 -DE/DX = 0.0 ! ! R4 R(1,23) 1.124 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,14) 2.1704 -DE/DX = 0.0 ! ! R8 R(2,18) 2.4235 -DE/DX = 0.0 ! ! R9 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0995 -DE/DX = 0.0 ! ! R11 R(3,14) 2.6351 -DE/DX = 0.0 ! ! R12 R(4,5) 1.3944 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0995 -DE/DX = 0.0 ! ! R14 R(4,15) 2.6351 -DE/DX = 0.0 ! ! R15 R(5,6) 1.4898 -DE/DX = 0.0 ! ! R16 R(5,11) 1.1022 -DE/DX = 0.0 ! ! R17 R(5,15) 2.1704 -DE/DX = 0.0 ! ! R18 R(5,19) 2.4235 -DE/DX = 0.0 ! ! R19 R(6,12) 1.1262 -DE/DX = 0.0 ! ! R20 R(6,22) 1.124 -DE/DX = 0.0 ! ! R21 R(8,14) 2.5602 -DE/DX = 0.0 ! ! R22 R(11,15) 2.5602 -DE/DX = 0.0 ! ! R23 R(13,14) 1.4882 -DE/DX = 0.0 ! ! R24 R(13,17) 1.4096 -DE/DX = 0.0 ! ! R25 R(13,20) 1.2205 -DE/DX = 0.0 ! ! R26 R(13,23) 2.4162 -DE/DX = 0.0 ! ! R27 R(14,15) 1.4101 -DE/DX = 0.0 ! ! R28 R(14,18) 1.0926 -DE/DX = 0.0 ! ! R29 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R30 R(15,19) 1.0926 -DE/DX = 0.0 ! ! R31 R(16,17) 1.4096 -DE/DX = 0.0 ! ! R32 R(16,21) 1.2205 -DE/DX = 0.0 ! ! R33 R(16,22) 2.4162 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5175 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.3148 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.246 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.1564 -DE/DX = 0.0 ! ! A5 A(6,1,23) 110.0255 -DE/DX = 0.0 ! ! A6 A(7,1,23) 106.2854 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.6948 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.8572 -DE/DX = 0.0 ! ! A9 A(1,2,14) 99.8 -DE/DX = 0.0 ! ! A10 A(1,2,18) 126.1843 -DE/DX = 0.0 ! ! A11 A(3,2,8) 120.4823 -DE/DX = 0.0 ! ! A12 A(3,2,18) 82.9641 -DE/DX = 0.0 ! ! A13 A(8,2,18) 81.1874 -DE/DX = 0.0 ! ! A14 A(2,3,4) 118.1163 -DE/DX = 0.0 ! ! A15 A(2,3,9) 120.7678 -DE/DX = 0.0 ! ! A16 A(4,3,9) 120.3949 -DE/DX = 0.0 ! ! A17 A(4,3,14) 90.1452 -DE/DX = 0.0 ! ! A18 A(9,3,14) 115.7772 -DE/DX = 0.0 ! ! A19 A(3,4,5) 118.1163 -DE/DX = 0.0 ! ! A20 A(3,4,10) 120.3949 -DE/DX = 0.0 ! ! A21 A(3,4,15) 90.1451 -DE/DX = 0.0 ! ! A22 A(5,4,10) 120.7678 -DE/DX = 0.0 ! ! A23 A(10,4,15) 115.7773 -DE/DX = 0.0 ! ! A24 A(4,5,6) 119.6948 -DE/DX = 0.0 ! ! A25 A(4,5,11) 120.4823 -DE/DX = 0.0 ! ! A26 A(4,5,19) 82.9642 -DE/DX = 0.0 ! ! A27 A(6,5,11) 115.8572 -DE/DX = 0.0 ! ! A28 A(6,5,15) 99.7999 -DE/DX = 0.0 ! ! A29 A(6,5,19) 126.1842 -DE/DX = 0.0 ! ! A30 A(11,5,19) 81.1874 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.5175 -DE/DX = 0.0 ! ! A32 A(1,6,12) 109.1564 -DE/DX = 0.0 ! ! A33 A(1,6,22) 110.0255 -DE/DX = 0.0 ! ! A34 A(5,6,12) 107.3148 -DE/DX = 0.0 ! ! A35 A(5,6,22) 110.246 -DE/DX = 0.0 ! ! A36 A(12,6,22) 106.2854 -DE/DX = 0.0 ! ! A37 A(14,13,17) 109.0508 -DE/DX = 0.0 ! ! A38 A(14,13,20) 134.8497 -DE/DX = 0.0 ! ! A39 A(14,13,23) 92.3483 -DE/DX = 0.0 ! ! A40 A(17,13,20) 116.0992 -DE/DX = 0.0 ! ! A41 A(17,13,23) 88.1622 -DE/DX = 0.0 ! ! A42 A(20,13,23) 89.2663 -DE/DX = 0.0 ! ! A43 A(2,14,13) 99.5889 -DE/DX = 0.0 ! ! A44 A(2,14,15) 107.439 -DE/DX = 0.0 ! ! A45 A(3,14,8) 49.4055 -DE/DX = 0.0 ! ! A46 A(3,14,13) 130.9739 -DE/DX = 0.0 ! ! A47 A(3,14,15) 89.8549 -DE/DX = 0.0 ! ! A48 A(3,14,18) 78.5024 -DE/DX = 0.0 ! ! A49 A(8,14,13) 89.6258 -DE/DX = 0.0 ! ! A50 A(8,14,15) 132.7018 -DE/DX = 0.0 ! ! A51 A(8,14,18) 74.6747 -DE/DX = 0.0 ! ! A52 A(13,14,15) 106.9862 -DE/DX = 0.0 ! ! A53 A(13,14,18) 120.4101 -DE/DX = 0.0 ! ! A54 A(15,14,18) 125.9807 -DE/DX = 0.0 ! ! A55 A(4,15,11) 49.4054 -DE/DX = 0.0 ! ! A56 A(4,15,14) 89.8548 -DE/DX = 0.0 ! ! A57 A(4,15,16) 130.974 -DE/DX = 0.0 ! ! A58 A(4,15,19) 78.5023 -DE/DX = 0.0 ! ! A59 A(5,15,14) 107.4389 -DE/DX = 0.0 ! ! A60 A(5,15,16) 99.5891 -DE/DX = 0.0 ! ! A61 A(11,15,14) 132.7017 -DE/DX = 0.0 ! ! A62 A(11,15,16) 89.626 -DE/DX = 0.0 ! ! A63 A(11,15,19) 74.6745 -DE/DX = 0.0 ! ! A64 A(14,15,16) 106.9862 -DE/DX = 0.0 ! ! A65 A(14,15,19) 125.9808 -DE/DX = 0.0 ! ! A66 A(16,15,19) 120.4102 -DE/DX = 0.0 ! ! A67 A(15,16,17) 109.0508 -DE/DX = 0.0 ! ! A68 A(15,16,21) 134.8497 -DE/DX = 0.0 ! ! A69 A(15,16,22) 92.3482 -DE/DX = 0.0 ! ! A70 A(17,16,21) 116.0992 -DE/DX = 0.0 ! ! A71 A(17,16,22) 88.1624 -DE/DX = 0.0 ! ! A72 A(21,16,22) 89.2661 -DE/DX = 0.0 ! ! A73 A(13,17,16) 107.9172 -DE/DX = 0.0 ! ! A74 A(6,22,16) 106.8209 -DE/DX = 0.0 ! ! A75 A(1,23,13) 106.8209 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -32.8791 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.4057 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) 65.9933 -DE/DX = 0.0 ! ! D4 D(6,1,2,18) 71.1509 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 87.8198 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -69.8954 -DE/DX = 0.0 ! ! D7 D(7,1,2,14) -173.3078 -DE/DX = 0.0 ! ! D8 D(7,1,2,18) -168.1503 -DE/DX = 0.0 ! ! D9 D(23,1,2,3) -156.8355 -DE/DX = 0.0 ! ! D10 D(23,1,2,8) 45.4493 -DE/DX = 0.0 ! ! D11 D(23,1,2,14) -57.9631 -DE/DX = 0.0 ! ! D12 D(23,1,2,18) -52.8056 -DE/DX = 0.0 ! ! D13 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,1,6,12) 119.6554 -DE/DX = 0.0 ! ! D15 D(2,1,6,22) -124.0762 -DE/DX = 0.0 ! ! D16 D(7,1,6,5) -119.6554 -DE/DX = 0.0 ! ! D17 D(7,1,6,12) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,6,22) 116.2684 -DE/DX = 0.0 ! ! D19 D(23,1,6,5) 124.0762 -DE/DX = 0.0 ! ! D20 D(23,1,6,12) -116.2684 -DE/DX = 0.0 ! ! D21 D(23,1,6,22) 0.0 -DE/DX = 0.0 ! ! D22 D(2,1,23,13) 42.4405 -DE/DX = 0.0 ! ! D23 D(6,1,23,13) -83.5115 -DE/DX = 0.0 ! ! D24 D(7,1,23,13) 158.432 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) 34.3591 -DE/DX = 0.0 ! ! D26 D(1,2,3,9) -155.3313 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -168.9677 -DE/DX = 0.0 ! ! D28 D(8,2,3,9) 1.3419 -DE/DX = 0.0 ! ! D29 D(18,2,3,4) -93.55 -DE/DX = 0.0 ! ! D30 D(18,2,3,9) 76.7595 -DE/DX = 0.0 ! ! D31 D(1,2,14,13) 49.9239 -DE/DX = 0.0 ! ! D32 D(1,2,14,15) -61.399 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D34 D(2,3,4,10) 170.3471 -DE/DX = 0.0 ! ! D35 D(2,3,4,15) 49.9723 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) -170.3472 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) 0.0 -DE/DX = 0.0 ! ! D38 D(9,3,4,15) -120.3749 -DE/DX = 0.0 ! ! D39 D(14,3,4,5) -49.9724 -DE/DX = 0.0 ! ! D40 D(14,3,4,10) 120.3748 -DE/DX = 0.0 ! ! D41 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D42 D(4,3,14,8) 153.5472 -DE/DX = 0.0 ! ! D43 D(4,3,14,13) 112.6277 -DE/DX = 0.0 ! ! D44 D(4,3,14,15) 0.0001 -DE/DX = 0.0 ! ! D45 D(4,3,14,18) -126.8742 -DE/DX = 0.0 ! ! D46 D(9,3,14,8) -82.1829 -DE/DX = 0.0 ! ! D47 D(9,3,14,13) -123.1023 -DE/DX = 0.0 ! ! D48 D(9,3,14,15) 124.27 -DE/DX = 0.0 ! ! D49 D(9,3,14,18) -2.6042 -DE/DX = 0.0 ! ! D50 D(3,4,5,6) -34.359 -DE/DX = 0.0 ! ! D51 D(3,4,5,11) 168.9677 -DE/DX = 0.0 ! ! D52 D(3,4,5,19) 93.55 -DE/DX = 0.0 ! ! D53 D(10,4,5,6) 155.3314 -DE/DX = 0.0 ! ! D54 D(10,4,5,11) -1.3419 -DE/DX = 0.0 ! ! D55 D(10,4,5,19) -76.7596 -DE/DX = 0.0 ! ! D56 D(3,4,15,11) -153.5472 -DE/DX = 0.0 ! ! D57 D(3,4,15,14) 0.0001 -DE/DX = 0.0 ! ! D58 D(3,4,15,16) -112.6275 -DE/DX = 0.0 ! ! D59 D(3,4,15,19) 126.8745 -DE/DX = 0.0 ! ! D60 D(10,4,15,11) 82.1829 -DE/DX = 0.0 ! ! D61 D(10,4,15,14) -124.2699 -DE/DX = 0.0 ! ! D62 D(10,4,15,16) 123.1026 -DE/DX = 0.0 ! ! D63 D(10,4,15,19) 2.6045 -DE/DX = 0.0 ! ! D64 D(4,5,6,1) 32.8791 -DE/DX = 0.0 ! ! D65 D(4,5,6,12) -87.8198 -DE/DX = 0.0 ! ! D66 D(4,5,6,22) 156.8355 -DE/DX = 0.0 ! ! D67 D(11,5,6,1) -169.4056 -DE/DX = 0.0 ! ! D68 D(11,5,6,12) 69.8955 -DE/DX = 0.0 ! ! D69 D(11,5,6,22) -45.4492 -DE/DX = 0.0 ! ! D70 D(15,5,6,1) -65.9933 -DE/DX = 0.0 ! ! D71 D(15,5,6,12) 173.3079 -DE/DX = 0.0 ! ! D72 D(15,5,6,22) 57.9632 -DE/DX = 0.0 ! ! D73 D(19,5,6,1) -71.1509 -DE/DX = 0.0 ! ! D74 D(19,5,6,12) 168.1502 -DE/DX = 0.0 ! ! D75 D(19,5,6,22) 52.8055 -DE/DX = 0.0 ! ! D76 D(6,5,15,14) 61.3992 -DE/DX = 0.0 ! ! D77 D(6,5,15,16) -49.9237 -DE/DX = 0.0 ! ! D78 D(1,6,22,16) 83.5112 -DE/DX = 0.0 ! ! D79 D(5,6,22,16) -42.4409 -DE/DX = 0.0 ! ! D80 D(12,6,22,16) -158.4323 -DE/DX = 0.0 ! ! D81 D(17,13,14,2) -111.1104 -DE/DX = 0.0 ! ! D82 D(17,13,14,3) -104.6077 -DE/DX = 0.0 ! ! D83 D(17,13,14,8) -134.4339 -DE/DX = 0.0 ! ! D84 D(17,13,14,15) 0.5686 -DE/DX = 0.0 ! ! D85 D(17,13,14,18) 153.6434 -DE/DX = 0.0 ! ! D86 D(20,13,14,2) 69.057 -DE/DX = 0.0 ! ! D87 D(20,13,14,3) 75.5597 -DE/DX = 0.0 ! ! D88 D(20,13,14,8) 45.7334 -DE/DX = 0.0 ! ! D89 D(20,13,14,15) -179.2641 -DE/DX = 0.0 ! ! D90 D(20,13,14,18) -26.1892 -DE/DX = 0.0 ! ! D91 D(23,13,14,2) -22.2447 -DE/DX = 0.0 ! ! D92 D(23,13,14,3) -15.742 -DE/DX = 0.0 ! ! D93 D(23,13,14,8) -45.5682 -DE/DX = 0.0 ! ! D94 D(23,13,14,15) 89.4343 -DE/DX = 0.0 ! ! D95 D(23,13,14,18) -117.4909 -DE/DX = 0.0 ! ! D96 D(14,13,17,16) -0.9242 -DE/DX = 0.0 ! ! D97 D(20,13,17,16) 178.9437 -DE/DX = 0.0 ! ! D98 D(23,13,17,16) -92.7746 -DE/DX = 0.0 ! ! D99 D(14,13,23,1) -4.0139 -DE/DX = 0.0 ! ! D100 D(17,13,23,1) 104.984 -DE/DX = 0.0 ! ! D101 D(20,13,23,1) -138.8738 -DE/DX = 0.0 ! ! D102 D(2,14,15,4) -27.052 -DE/DX = 0.0 ! ! D103 D(2,14,15,5) -0.0001 -DE/DX = 0.0 ! ! D104 D(2,14,15,11) 0.3527 -DE/DX = 0.0 ! ! D105 D(2,14,15,16) 106.1721 -DE/DX = 0.0 ! ! D106 D(2,14,15,19) -102.6832 -DE/DX = 0.0 ! ! D107 D(3,14,15,4) 0.0 -DE/DX = 0.0 ! ! D108 D(3,14,15,5) 27.0519 -DE/DX = 0.0 ! ! D109 D(3,14,15,11) 27.4047 -DE/DX = 0.0 ! ! D110 D(3,14,15,16) 133.2241 -DE/DX = 0.0 ! ! D111 D(3,14,15,19) -75.6312 -DE/DX = 0.0 ! ! D112 D(8,14,15,4) -27.405 -DE/DX = 0.0 ! ! D113 D(8,14,15,5) -0.3531 -DE/DX = 0.0 ! ! D114 D(8,14,15,11) -0.0003 -DE/DX = 0.0 ! ! D115 D(8,14,15,16) 105.8192 -DE/DX = 0.0 ! ! D116 D(8,14,15,19) -103.0361 -DE/DX = 0.0 ! ! D117 D(13,14,15,4) -133.2242 -DE/DX = 0.0 ! ! D118 D(13,14,15,5) -106.1723 -DE/DX = 0.0 ! ! D119 D(13,14,15,11) -105.8195 -DE/DX = 0.0 ! ! D120 D(13,14,15,16) 0.0 -DE/DX = 0.0 ! ! D121 D(13,14,15,19) 151.1447 -DE/DX = 0.0 ! ! D122 D(18,14,15,4) 75.6313 -DE/DX = 0.0 ! ! D123 D(18,14,15,5) 102.6832 -DE/DX = 0.0 ! ! D124 D(18,14,15,11) 103.036 -DE/DX = 0.0 ! ! D125 D(18,14,15,16) -151.1446 -DE/DX = 0.0 ! ! D126 D(18,14,15,19) 0.0001 -DE/DX = 0.0 ! ! D127 D(4,15,16,17) 104.6075 -DE/DX = 0.0 ! ! D128 D(4,15,16,21) -75.5598 -DE/DX = 0.0 ! ! D129 D(4,15,16,22) 15.7416 -DE/DX = 0.0 ! ! D130 D(5,15,16,17) 111.1104 -DE/DX = 0.0 ! ! D131 D(5,15,16,21) -69.0569 -DE/DX = 0.0 ! ! D132 D(5,15,16,22) 22.2445 -DE/DX = 0.0 ! ! D133 D(11,15,16,17) 134.4339 -DE/DX = 0.0 ! ! D134 D(11,15,16,21) -45.7334 -DE/DX = 0.0 ! ! D135 D(11,15,16,22) 45.568 -DE/DX = 0.0 ! ! D136 D(14,15,16,17) -0.5685 -DE/DX = 0.0 ! ! D137 D(14,15,16,21) 179.2642 -DE/DX = 0.0 ! ! D138 D(14,15,16,22) -89.4345 -DE/DX = 0.0 ! ! D139 D(19,15,16,17) -153.6436 -DE/DX = 0.0 ! ! D140 D(19,15,16,21) 26.1891 -DE/DX = 0.0 ! ! D141 D(19,15,16,22) 117.4905 -DE/DX = 0.0 ! ! D142 D(15,16,17,13) 0.9242 -DE/DX = 0.0 ! ! D143 D(21,16,17,13) -178.9437 -DE/DX = 0.0 ! ! D144 D(22,16,17,13) 92.7746 -DE/DX = 0.0 ! ! D145 D(15,16,22,6) 4.0143 -DE/DX = 0.0 ! ! D146 D(17,16,22,6) -104.9836 -DE/DX = 0.0 ! ! 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0003,0.00000002,0.00000003,0.00000006,0.,0.00000004,-0.00000003,-0.000 00001|||@ 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 18:01:09 2011.