Entering Link 1 = C:\G09W\l1.exe PID= 3924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %mem=500MB %chk=\\ic.ac.uk\homes\adt10\Desktop\exo ts\calc i am1.chk ----------------------------------------------------------------- # opt=(calcfc,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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.97181 0.75828 1.44074 C -0.95528 -0.76319 1.43649 C -1.37469 -1.36586 0.14114 C -2.28151 -0.71949 -0.67138 C -2.29925 0.69364 -0.66705 C -1.41546 1.35834 0.15352 H -1.68572 1.11631 2.23542 H 0.06223 -1.13779 1.7324 H -1.19489 -2.44889 0.0394 H -2.85518 -1.26638 -1.43361 H -2.8849 1.23002 -1.42774 H -1.25304 2.44366 0.05077 H 0.04014 1.15355 1.72887 H -1.66897 -1.14113 2.22204 C 0.30448 0.69479 -1.11901 C 0.30744 -0.69763 -1.11305 C 1.42963 -1.13268 -0.23258 O 2.07303 0.01055 0.28308 C 1.41954 1.14552 -0.24106 H -0.11377 1.35646 -1.87956 H -0.08947 -1.36417 -1.8819 O 1.87081 2.22883 0.09224 O 1.8893 -2.21086 0.1056 The following ModRedundant input section has been read: B 3 16 D B 6 15 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5216 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4879 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1267 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.124 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.861 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.489 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.1239 calculate D2E/DX2 analytically ! ! R8 R(2,14) 1.1266 calculate D2E/DX2 analytically ! ! R9 R(2,16) 2.8459 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.3785 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.1026 calculate D2E/DX2 analytically ! ! R12 R(3,16) 2.2021 calculate D2E/DX2 analytically ! ! R13 R(3,17) 2.8387 calculate D2E/DX2 analytically ! ! R14 R(3,21) 2.3968 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.4133 calculate D2E/DX2 analytically ! ! R16 R(4,10) 1.0996 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.6264 calculate D2E/DX2 analytically ! ! R18 R(4,21) 2.5857 calculate D2E/DX2 analytically ! ! R19 R(5,6) 1.377 calculate D2E/DX2 analytically ! ! R20 R(5,11) 1.0997 calculate D2E/DX2 analytically ! ! R21 R(5,15) 2.6427 calculate D2E/DX2 analytically ! ! R22 R(5,20) 2.5857 calculate D2E/DX2 analytically ! ! R23 R(6,12) 1.1022 calculate D2E/DX2 analytically ! ! R24 R(6,15) 2.2401 calculate D2E/DX2 analytically ! ! R25 R(6,20) 2.4141 calculate D2E/DX2 analytically ! ! R26 R(8,17) 2.3939 calculate D2E/DX2 analytically ! ! R27 R(8,18) 2.7318 calculate D2E/DX2 analytically ! ! R28 R(8,23) 2.6714 calculate D2E/DX2 analytically ! ! R29 R(9,16) 2.5792 calculate D2E/DX2 analytically ! ! R30 R(12,15) 2.6178 calculate D2E/DX2 analytically ! ! R31 R(13,18) 2.744 calculate D2E/DX2 analytically ! ! R32 R(13,19) 2.4049 calculate D2E/DX2 analytically ! ! R33 R(13,22) 2.6807 calculate D2E/DX2 analytically ! ! R34 R(15,16) 1.3924 calculate D2E/DX2 analytically ! ! R35 R(15,19) 1.4891 calculate D2E/DX2 analytically ! ! R36 R(15,20) 1.0914 calculate D2E/DX2 analytically ! ! R37 R(16,17) 1.4912 calculate D2E/DX2 analytically ! ! R38 R(16,21) 1.0922 calculate D2E/DX2 analytically ! ! R39 R(17,18) 1.4096 calculate D2E/DX2 analytically ! ! R40 R(17,23) 1.2199 calculate D2E/DX2 analytically ! ! R41 R(18,19) 1.4106 calculate D2E/DX2 analytically ! ! R42 R(19,22) 1.2199 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.8345 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.0636 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.0347 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 88.3076 calculate D2E/DX2 analytically ! ! A5 A(6,1,7) 107.0443 calculate D2E/DX2 analytically ! ! A6 A(6,1,13) 110.3896 calculate D2E/DX2 analytically ! ! A7 A(7,1,13) 106.1364 calculate D2E/DX2 analytically ! ! A8 A(7,1,15) 157.0426 calculate D2E/DX2 analytically ! ! A9 A(13,1,15) 80.5331 calculate D2E/DX2 analytically ! ! A10 A(1,2,3) 113.8346 calculate D2E/DX2 analytically ! ! A11 A(1,2,8) 110.0215 calculate D2E/DX2 analytically ! ! A12 A(1,2,14) 109.0629 calculate D2E/DX2 analytically ! ! A13 A(1,2,16) 89.0997 calculate D2E/DX2 analytically ! ! A14 A(3,2,8) 110.4358 calculate D2E/DX2 analytically ! ! A15 A(3,2,14) 107.0002 calculate D2E/DX2 analytically ! ! A16 A(8,2,14) 106.1475 calculate D2E/DX2 analytically ! ! A17 A(8,2,16) 80.9011 calculate D2E/DX2 analytically ! ! A18 A(14,2,16) 155.9888 calculate D2E/DX2 analytically ! ! A19 A(2,3,4) 120.5494 calculate D2E/DX2 analytically ! ! A20 A(2,3,9) 115.5898 calculate D2E/DX2 analytically ! ! A21 A(2,3,17) 78.6395 calculate D2E/DX2 analytically ! ! A22 A(2,3,21) 125.6602 calculate D2E/DX2 analytically ! ! A23 A(4,3,9) 120.8953 calculate D2E/DX2 analytically ! ! A24 A(4,3,17) 122.2586 calculate D2E/DX2 analytically ! ! A25 A(9,3,17) 84.6886 calculate D2E/DX2 analytically ! ! A26 A(9,3,21) 80.5234 calculate D2E/DX2 analytically ! ! A27 A(17,3,21) 50.1397 calculate D2E/DX2 analytically ! ! A28 A(3,4,5) 118.3791 calculate D2E/DX2 analytically ! ! A29 A(3,4,10) 121.2355 calculate D2E/DX2 analytically ! ! A30 A(5,4,10) 119.5293 calculate D2E/DX2 analytically ! ! A31 A(5,4,16) 90.2618 calculate D2E/DX2 analytically ! ! A32 A(5,4,21) 105.1518 calculate D2E/DX2 analytically ! ! A33 A(10,4,16) 113.6922 calculate D2E/DX2 analytically ! ! A34 A(10,4,21) 89.6424 calculate D2E/DX2 analytically ! ! A35 A(4,5,6) 118.4522 calculate D2E/DX2 analytically ! ! A36 A(4,5,11) 119.4901 calculate D2E/DX2 analytically ! ! A37 A(4,5,15) 89.2861 calculate D2E/DX2 analytically ! ! A38 A(4,5,20) 104.1386 calculate D2E/DX2 analytically ! ! A39 A(6,5,11) 121.2356 calculate D2E/DX2 analytically ! ! A40 A(11,5,15) 113.966 calculate D2E/DX2 analytically ! ! A41 A(11,5,20) 90.0416 calculate D2E/DX2 analytically ! ! A42 A(1,6,5) 120.8117 calculate D2E/DX2 analytically ! ! A43 A(1,6,12) 115.7113 calculate D2E/DX2 analytically ! ! A44 A(1,6,20) 124.5758 calculate D2E/DX2 analytically ! ! A45 A(5,6,12) 120.9523 calculate D2E/DX2 analytically ! ! A46 A(12,6,20) 80.9554 calculate D2E/DX2 analytically ! ! A47 A(2,8,17) 107.4748 calculate D2E/DX2 analytically ! ! A48 A(2,8,18) 112.7428 calculate D2E/DX2 analytically ! ! A49 A(2,8,23) 126.3513 calculate D2E/DX2 analytically ! ! A50 A(18,8,23) 48.8772 calculate D2E/DX2 analytically ! ! A51 A(1,13,18) 112.6723 calculate D2E/DX2 analytically ! ! A52 A(1,13,19) 107.7738 calculate D2E/DX2 analytically ! ! A53 A(1,13,22) 126.827 calculate D2E/DX2 analytically ! ! A54 A(18,13,22) 48.6594 calculate D2E/DX2 analytically ! ! A55 A(1,15,5) 53.6628 calculate D2E/DX2 analytically ! ! A56 A(1,15,12) 47.1523 calculate D2E/DX2 analytically ! ! A57 A(1,15,16) 91.1062 calculate D2E/DX2 analytically ! ! A58 A(1,15,19) 78.4524 calculate D2E/DX2 analytically ! ! A59 A(1,15,20) 116.0447 calculate D2E/DX2 analytically ! ! A60 A(5,15,12) 48.521 calculate D2E/DX2 analytically ! ! A61 A(5,15,16) 90.0531 calculate D2E/DX2 analytically ! ! A62 A(5,15,19) 129.5755 calculate D2E/DX2 analytically ! ! A63 A(6,15,16) 107.1825 calculate D2E/DX2 analytically ! ! A64 A(6,15,19) 98.6477 calculate D2E/DX2 analytically ! ! A65 A(12,15,16) 131.8678 calculate D2E/DX2 analytically ! ! A66 A(12,15,19) 88.8455 calculate D2E/DX2 analytically ! ! A67 A(12,15,20) 71.2384 calculate D2E/DX2 analytically ! ! A68 A(16,15,19) 107.3719 calculate D2E/DX2 analytically ! ! A69 A(16,15,20) 127.5926 calculate D2E/DX2 analytically ! ! A70 A(19,15,20) 120.9522 calculate D2E/DX2 analytically ! ! A71 A(2,16,4) 53.9695 calculate D2E/DX2 analytically ! ! A72 A(2,16,9) 47.5923 calculate D2E/DX2 analytically ! ! A73 A(2,16,15) 91.4859 calculate D2E/DX2 analytically ! ! A74 A(2,16,17) 78.3593 calculate D2E/DX2 analytically ! ! A75 A(2,16,21) 117.0867 calculate D2E/DX2 analytically ! ! A76 A(3,16,15) 107.714 calculate D2E/DX2 analytically ! ! A77 A(4,16,9) 49.083 calculate D2E/DX2 analytically ! ! A78 A(4,16,15) 90.3981 calculate D2E/DX2 analytically ! ! A79 A(4,16,17) 129.7962 calculate D2E/DX2 analytically ! ! A80 A(9,16,15) 132.8181 calculate D2E/DX2 analytically ! ! A81 A(9,16,17) 88.6488 calculate D2E/DX2 analytically ! ! A82 A(9,16,21) 71.8501 calculate D2E/DX2 analytically ! ! A83 A(15,16,17) 107.2092 calculate D2E/DX2 analytically ! ! A84 A(15,16,21) 127.3343 calculate D2E/DX2 analytically ! ! A85 A(17,16,21) 120.734 calculate D2E/DX2 analytically ! ! A86 A(3,17,8) 47.7389 calculate D2E/DX2 analytically ! ! A87 A(3,17,18) 117.9945 calculate D2E/DX2 analytically ! ! A88 A(3,17,23) 105.2575 calculate D2E/DX2 analytically ! ! A89 A(8,17,16) 93.177 calculate D2E/DX2 analytically ! ! A90 A(16,17,18) 108.8369 calculate D2E/DX2 analytically ! ! A91 A(16,17,23) 134.8367 calculate D2E/DX2 analytically ! ! A92 A(18,17,23) 116.3222 calculate D2E/DX2 analytically ! ! A93 A(8,18,13) 49.4757 calculate D2E/DX2 analytically ! ! A94 A(8,18,19) 101.2068 calculate D2E/DX2 analytically ! ! A95 A(13,18,17) 101.0946 calculate D2E/DX2 analytically ! ! A96 A(17,18,19) 107.7685 calculate D2E/DX2 analytically ! ! A97 A(13,19,15) 93.1215 calculate D2E/DX2 analytically ! ! A98 A(15,19,18) 108.81 calculate D2E/DX2 analytically ! ! A99 A(15,19,22) 134.9803 calculate D2E/DX2 analytically ! ! A100 A(18,19,22) 116.2052 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.5094 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 125.0677 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -118.8863 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,16) 45.0916 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 119.9614 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -115.4802 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,14) 0.5657 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,16) 164.5436 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,3) -123.9981 calculate D2E/DX2 analytically ! ! D10 D(13,1,2,8) 0.5602 calculate D2E/DX2 analytically ! ! D11 D(13,1,2,14) 116.6062 calculate D2E/DX2 analytically ! ! D12 D(13,1,2,16) -79.4159 calculate D2E/DX2 analytically ! ! D13 D(15,1,2,3) -44.713 calculate D2E/DX2 analytically ! ! D14 D(15,1,2,8) 79.8453 calculate D2E/DX2 analytically ! ! D15 D(15,1,2,14) -164.1087 calculate D2E/DX2 analytically ! ! D16 D(15,1,2,16) -0.1308 calculate D2E/DX2 analytically ! ! D17 D(2,1,6,5) 29.4129 calculate D2E/DX2 analytically ! ! D18 D(2,1,6,12) -168.4436 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,20) -71.5535 calculate D2E/DX2 analytically ! ! D20 D(7,1,6,5) -91.1782 calculate D2E/DX2 analytically ! ! D21 D(7,1,6,12) 70.9652 calculate D2E/DX2 analytically ! ! D22 D(7,1,6,20) 167.8553 calculate D2E/DX2 analytically ! ! D23 D(13,1,6,5) 153.7297 calculate D2E/DX2 analytically ! ! D24 D(13,1,6,12) -44.1269 calculate D2E/DX2 analytically ! ! D25 D(13,1,6,20) 52.7632 calculate D2E/DX2 analytically ! ! D26 D(2,1,13,18) 49.9246 calculate D2E/DX2 analytically ! ! D27 D(2,1,13,19) 82.5219 calculate D2E/DX2 analytically ! ! D28 D(2,1,13,22) 104.3688 calculate D2E/DX2 analytically ! ! D29 D(6,1,13,18) -76.5463 calculate D2E/DX2 analytically ! ! D30 D(6,1,13,19) -43.949 calculate D2E/DX2 analytically ! ! D31 D(6,1,13,22) -22.1021 calculate D2E/DX2 analytically ! ! D32 D(7,1,13,18) 167.7913 calculate D2E/DX2 analytically ! ! D33 D(7,1,13,19) -159.6114 calculate D2E/DX2 analytically ! ! D34 D(7,1,13,22) -137.7644 calculate D2E/DX2 analytically ! ! D35 D(15,1,13,18) -34.7578 calculate D2E/DX2 analytically ! ! D36 D(15,1,13,19) -2.1605 calculate D2E/DX2 analytically ! ! D37 D(15,1,13,22) 19.6864 calculate D2E/DX2 analytically ! ! D38 D(2,1,15,5) 89.5195 calculate D2E/DX2 analytically ! ! D39 D(2,1,15,12) 153.4666 calculate D2E/DX2 analytically ! ! D40 D(2,1,15,16) 0.2674 calculate D2E/DX2 analytically ! ! D41 D(2,1,15,19) -107.2414 calculate D2E/DX2 analytically ! ! D42 D(2,1,15,20) 133.7833 calculate D2E/DX2 analytically ! ! D43 D(7,1,15,5) -50.6546 calculate D2E/DX2 analytically ! ! D44 D(7,1,15,12) 13.2926 calculate D2E/DX2 analytically ! ! D45 D(7,1,15,16) -139.9067 calculate D2E/DX2 analytically ! ! D46 D(7,1,15,19) 112.5845 calculate D2E/DX2 analytically ! ! D47 D(7,1,15,20) -6.3907 calculate D2E/DX2 analytically ! ! D48 D(13,1,15,5) -159.8465 calculate D2E/DX2 analytically ! ! D49 D(13,1,15,12) -95.8994 calculate D2E/DX2 analytically ! ! D50 D(13,1,15,16) 110.9014 calculate D2E/DX2 analytically ! ! D51 D(13,1,15,19) 3.3926 calculate D2E/DX2 analytically ! ! D52 D(13,1,15,20) -115.5827 calculate D2E/DX2 analytically ! ! D53 D(1,2,3,4) -30.355 calculate D2E/DX2 analytically ! ! D54 D(1,2,3,9) 168.9571 calculate D2E/DX2 analytically ! ! D55 D(1,2,3,17) 90.5472 calculate D2E/DX2 analytically ! ! D56 D(1,2,3,21) 72.1262 calculate D2E/DX2 analytically ! ! D57 D(8,2,3,4) -154.6907 calculate D2E/DX2 analytically ! ! D58 D(8,2,3,9) 44.6214 calculate D2E/DX2 analytically ! ! D59 D(8,2,3,17) -33.7886 calculate D2E/DX2 analytically ! ! D60 D(8,2,3,21) -52.2095 calculate D2E/DX2 analytically ! ! D61 D(14,2,3,4) 90.2049 calculate D2E/DX2 analytically ! ! D62 D(14,2,3,9) -70.4831 calculate D2E/DX2 analytically ! ! D63 D(14,2,3,17) -148.893 calculate D2E/DX2 analytically ! ! D64 D(14,2,3,21) -167.314 calculate D2E/DX2 analytically ! ! D65 D(1,2,8,17) -83.8222 calculate D2E/DX2 analytically ! ! D66 D(1,2,8,18) -51.1781 calculate D2E/DX2 analytically ! ! D67 D(1,2,8,23) -105.9436 calculate D2E/DX2 analytically ! ! D68 D(3,2,8,17) 42.6729 calculate D2E/DX2 analytically ! ! D69 D(3,2,8,18) 75.317 calculate D2E/DX2 analytically ! ! D70 D(3,2,8,23) 20.5515 calculate D2E/DX2 analytically ! ! D71 D(14,2,8,17) 158.3125 calculate D2E/DX2 analytically ! ! D72 D(14,2,8,18) -169.0434 calculate D2E/DX2 analytically ! ! D73 D(14,2,8,23) 136.1911 calculate D2E/DX2 analytically ! ! D74 D(16,2,8,17) 1.8596 calculate D2E/DX2 analytically ! ! D75 D(16,2,8,18) 34.5037 calculate D2E/DX2 analytically ! ! D76 D(16,2,8,23) -20.2618 calculate D2E/DX2 analytically ! ! D77 D(1,2,16,4) -89.1427 calculate D2E/DX2 analytically ! ! D78 D(1,2,16,9) -153.5146 calculate D2E/DX2 analytically ! ! D79 D(1,2,16,15) 0.2687 calculate D2E/DX2 analytically ! ! D80 D(1,2,16,17) 107.5362 calculate D2E/DX2 analytically ! ! D81 D(1,2,16,21) -133.7324 calculate D2E/DX2 analytically ! ! D82 D(8,2,16,4) 160.4131 calculate D2E/DX2 analytically ! ! D83 D(8,2,16,9) 96.0412 calculate D2E/DX2 analytically ! ! D84 D(8,2,16,15) -110.1755 calculate D2E/DX2 analytically ! ! D85 D(8,2,16,17) -2.908 calculate D2E/DX2 analytically ! ! D86 D(8,2,16,21) 115.8234 calculate D2E/DX2 analytically ! ! D87 D(14,2,16,4) 50.9837 calculate D2E/DX2 analytically ! ! D88 D(14,2,16,9) -13.3882 calculate D2E/DX2 analytically ! ! D89 D(14,2,16,15) 140.3951 calculate D2E/DX2 analytically ! ! D90 D(14,2,16,17) -112.3374 calculate D2E/DX2 analytically ! ! D91 D(14,2,16,21) 6.394 calculate D2E/DX2 analytically ! ! D92 D(2,3,4,5) 31.5876 calculate D2E/DX2 analytically ! ! D93 D(2,3,4,10) -159.0571 calculate D2E/DX2 analytically ! ! D94 D(9,3,4,5) -168.7527 calculate D2E/DX2 analytically ! ! D95 D(9,3,4,10) 0.6027 calculate D2E/DX2 analytically ! ! D96 D(17,3,4,5) -64.2688 calculate D2E/DX2 analytically ! ! D97 D(17,3,4,10) 105.0865 calculate D2E/DX2 analytically ! ! D98 D(2,3,17,8) 19.3044 calculate D2E/DX2 analytically ! ! D99 D(2,3,17,18) -37.9487 calculate D2E/DX2 analytically ! ! D100 D(2,3,17,23) 93.774 calculate D2E/DX2 analytically ! ! D101 D(4,3,17,8) 138.3991 calculate D2E/DX2 analytically ! ! D102 D(4,3,17,18) 81.1461 calculate D2E/DX2 analytically ! ! D103 D(4,3,17,23) -147.1313 calculate D2E/DX2 analytically ! ! D104 D(9,3,17,8) -98.1561 calculate D2E/DX2 analytically ! ! D105 D(9,3,17,18) -155.4092 calculate D2E/DX2 analytically ! ! D106 D(9,3,17,23) -23.6865 calculate D2E/DX2 analytically ! ! D107 D(21,3,17,8) 179.764 calculate D2E/DX2 analytically ! ! D108 D(21,3,17,18) 122.511 calculate D2E/DX2 analytically ! ! D109 D(21,3,17,23) -105.7664 calculate D2E/DX2 analytically ! ! D110 D(3,4,5,6) -0.3499 calculate D2E/DX2 analytically ! ! D111 D(3,4,5,11) 169.3997 calculate D2E/DX2 analytically ! ! D112 D(3,4,5,15) 52.0357 calculate D2E/DX2 analytically ! ! D113 D(3,4,5,20) 71.1597 calculate D2E/DX2 analytically ! ! D114 D(10,4,5,6) -169.8916 calculate D2E/DX2 analytically ! ! D115 D(10,4,5,11) -0.142 calculate D2E/DX2 analytically ! ! D116 D(10,4,5,15) -117.506 calculate D2E/DX2 analytically ! ! D117 D(10,4,5,20) -98.382 calculate D2E/DX2 analytically ! ! D118 D(16,4,5,6) -52.22 calculate D2E/DX2 analytically ! ! D119 D(16,4,5,11) 117.5296 calculate D2E/DX2 analytically ! ! D120 D(16,4,5,15) 0.1656 calculate D2E/DX2 analytically ! ! D121 D(16,4,5,20) 19.2896 calculate D2E/DX2 analytically ! ! D122 D(21,4,5,6) -71.4989 calculate D2E/DX2 analytically ! ! D123 D(21,4,5,11) 98.2507 calculate D2E/DX2 analytically ! ! D124 D(21,4,5,15) -19.1133 calculate D2E/DX2 analytically ! ! D125 D(21,4,5,20) 0.0107 calculate D2E/DX2 analytically ! ! D126 D(5,4,16,2) 91.2334 calculate D2E/DX2 analytically ! ! D127 D(5,4,16,9) 152.9948 calculate D2E/DX2 analytically ! ! D128 D(5,4,16,15) -0.3143 calculate D2E/DX2 analytically ! ! D129 D(5,4,16,17) 112.6944 calculate D2E/DX2 analytically ! ! D130 D(10,4,16,2) -146.0664 calculate D2E/DX2 analytically ! ! D131 D(10,4,16,9) -84.305 calculate D2E/DX2 analytically ! ! D132 D(10,4,16,15) 122.3858 calculate D2E/DX2 analytically ! ! D133 D(10,4,16,17) -124.6055 calculate D2E/DX2 analytically ! ! D134 D(16,4,21,3) 61.0605 calculate D2E/DX2 analytically ! ! D135 D(4,5,6,1) -30.833 calculate D2E/DX2 analytically ! ! D136 D(4,5,6,12) 167.96 calculate D2E/DX2 analytically ! ! D137 D(11,5,6,1) 159.604 calculate D2E/DX2 analytically ! ! D138 D(11,5,6,12) -1.6029 calculate D2E/DX2 analytically ! ! D139 D(4,5,15,1) -91.6466 calculate D2E/DX2 analytically ! ! D140 D(4,5,15,12) -153.1881 calculate D2E/DX2 analytically ! ! D141 D(4,5,15,16) -0.3124 calculate D2E/DX2 analytically ! ! D142 D(4,5,15,19) -113.1504 calculate D2E/DX2 analytically ! ! D143 D(11,5,15,1) 146.1301 calculate D2E/DX2 analytically ! ! D144 D(11,5,15,12) 84.5887 calculate D2E/DX2 analytically ! ! D145 D(11,5,15,16) -122.5357 calculate D2E/DX2 analytically ! ! D146 D(11,5,15,19) 124.6263 calculate D2E/DX2 analytically ! ! D147 D(15,6,20,5) 109.783 calculate D2E/DX2 analytically ! ! D148 D(2,8,17,3) -26.7535 calculate D2E/DX2 analytically ! ! D149 D(2,8,17,16) -3.5111 calculate D2E/DX2 analytically ! ! D150 D(2,8,18,13) 53.2322 calculate D2E/DX2 analytically ! ! D151 D(2,8,18,19) 17.9745 calculate D2E/DX2 analytically ! ! D152 D(23,8,18,13) 172.3896 calculate D2E/DX2 analytically ! ! D153 D(23,8,18,19) 137.1318 calculate D2E/DX2 analytically ! ! D154 D(1,13,18,8) -52.7972 calculate D2E/DX2 analytically ! ! D155 D(1,13,18,17) -17.3775 calculate D2E/DX2 analytically ! ! D156 D(22,13,18,8) -172.6448 calculate D2E/DX2 analytically ! ! D157 D(22,13,18,17) -137.2251 calculate D2E/DX2 analytically ! ! D158 D(1,13,19,15) 4.1032 calculate D2E/DX2 analytically ! ! D159 D(1,15,16,2) -0.1429 calculate D2E/DX2 analytically ! ! D160 D(1,15,16,3) 26.8816 calculate D2E/DX2 analytically ! ! D161 D(1,15,16,4) 53.8243 calculate D2E/DX2 analytically ! ! D162 D(1,15,16,9) 26.2604 calculate D2E/DX2 analytically ! ! D163 D(1,15,16,17) -78.4148 calculate D2E/DX2 analytically ! ! D164 D(1,15,16,21) 126.2024 calculate D2E/DX2 analytically ! ! D165 D(5,15,16,2) -53.7991 calculate D2E/DX2 analytically ! ! D166 D(5,15,16,3) -26.7746 calculate D2E/DX2 analytically ! ! D167 D(5,15,16,4) 0.1681 calculate D2E/DX2 analytically ! ! D168 D(5,15,16,9) -27.3957 calculate D2E/DX2 analytically ! ! D169 D(5,15,16,17) -132.071 calculate D2E/DX2 analytically ! ! D170 D(5,15,16,21) 72.5462 calculate D2E/DX2 analytically ! ! D171 D(6,15,16,2) -27.0664 calculate D2E/DX2 analytically ! ! D172 D(6,15,16,3) -0.0419 calculate D2E/DX2 analytically ! ! D173 D(6,15,16,4) 26.9008 calculate D2E/DX2 analytically ! ! D174 D(6,15,16,9) -0.6631 calculate D2E/DX2 analytically ! ! D175 D(6,15,16,17) -105.3383 calculate D2E/DX2 analytically ! ! D176 D(6,15,16,21) 99.2789 calculate D2E/DX2 analytically ! ! D177 D(12,15,16,2) -26.4967 calculate D2E/DX2 analytically ! ! D178 D(12,15,16,3) 0.5278 calculate D2E/DX2 analytically ! ! D179 D(12,15,16,4) 27.4705 calculate D2E/DX2 analytically ! ! D180 D(12,15,16,9) -0.0934 calculate D2E/DX2 analytically ! ! D181 D(12,15,16,17) -104.7686 calculate D2E/DX2 analytically ! ! D182 D(12,15,16,21) 99.8485 calculate D2E/DX2 analytically ! ! D183 D(19,15,16,2) 78.1009 calculate D2E/DX2 analytically ! ! D184 D(19,15,16,3) 105.1254 calculate D2E/DX2 analytically ! ! D185 D(19,15,16,4) 132.0681 calculate D2E/DX2 analytically ! ! D186 D(19,15,16,9) 104.5043 calculate D2E/DX2 analytically ! ! D187 D(19,15,16,17) -0.1709 calculate D2E/DX2 analytically ! ! D188 D(19,15,16,21) -155.5538 calculate D2E/DX2 analytically ! ! D189 D(20,15,16,2) -124.8301 calculate D2E/DX2 analytically ! ! D190 D(20,15,16,3) -97.8056 calculate D2E/DX2 analytically ! ! D191 D(20,15,16,4) -70.8629 calculate D2E/DX2 analytically ! ! D192 D(20,15,16,9) -98.4268 calculate D2E/DX2 analytically ! ! D193 D(20,15,16,17) 156.898 calculate D2E/DX2 analytically ! ! D194 D(20,15,16,21) 1.5151 calculate D2E/DX2 analytically ! ! D195 D(1,15,19,13) -1.5656 calculate D2E/DX2 analytically ! ! D196 D(1,15,19,18) 87.319 calculate D2E/DX2 analytically ! ! D197 D(1,15,19,22) -93.5055 calculate D2E/DX2 analytically ! ! D198 D(5,15,19,13) 15.975 calculate D2E/DX2 analytically ! ! D199 D(5,15,19,18) 104.8596 calculate D2E/DX2 analytically ! ! D200 D(5,15,19,22) -75.9648 calculate D2E/DX2 analytically ! ! D201 D(6,15,19,13) 22.056 calculate D2E/DX2 analytically ! ! D202 D(6,15,19,18) 110.9406 calculate D2E/DX2 analytically ! ! D203 D(6,15,19,22) -69.8838 calculate D2E/DX2 analytically ! ! D204 D(12,15,19,13) 44.7944 calculate D2E/DX2 analytically ! ! D205 D(12,15,19,18) 133.679 calculate D2E/DX2 analytically ! ! D206 D(12,15,19,22) -47.1454 calculate D2E/DX2 analytically ! ! D207 D(16,15,19,13) -89.0855 calculate D2E/DX2 analytically ! ! D208 D(16,15,19,18) -0.2009 calculate D2E/DX2 analytically ! ! D209 D(16,15,19,22) 178.9746 calculate D2E/DX2 analytically ! ! D210 D(20,15,19,13) 112.014 calculate D2E/DX2 analytically ! ! D211 D(20,15,19,18) -159.1014 calculate D2E/DX2 analytically ! ! D212 D(20,15,19,22) 20.0742 calculate D2E/DX2 analytically ! ! D213 D(2,16,17,8) 1.3497 calculate D2E/DX2 analytically ! ! D214 D(2,16,17,18) -87.4417 calculate D2E/DX2 analytically ! ! D215 D(2,16,17,23) 93.3633 calculate D2E/DX2 analytically ! ! D216 D(4,16,17,8) -16.2335 calculate D2E/DX2 analytically ! ! D217 D(4,16,17,18) -105.0249 calculate D2E/DX2 analytically ! ! D218 D(4,16,17,23) 75.7801 calculate D2E/DX2 analytically ! ! D219 D(9,16,17,8) -45.5014 calculate D2E/DX2 analytically ! ! D220 D(9,16,17,18) -134.2928 calculate D2E/DX2 analytically ! ! D221 D(9,16,17,23) 46.5122 calculate D2E/DX2 analytically ! ! D222 D(15,16,17,8) 89.2813 calculate D2E/DX2 analytically ! ! D223 D(15,16,17,18) 0.4899 calculate D2E/DX2 analytically ! ! D224 D(15,16,17,23) -178.705 calculate D2E/DX2 analytically ! ! D225 D(21,16,17,8) -113.3826 calculate D2E/DX2 analytically ! ! D226 D(21,16,17,18) 157.826 calculate D2E/DX2 analytically ! ! D227 D(21,16,17,23) -21.369 calculate D2E/DX2 analytically ! ! D228 D(3,17,18,13) 8.3257 calculate D2E/DX2 analytically ! ! D229 D(3,17,18,19) -54.702 calculate D2E/DX2 analytically ! ! D230 D(16,17,18,13) 62.4152 calculate D2E/DX2 analytically ! ! D231 D(16,17,18,19) -0.6125 calculate D2E/DX2 analytically ! ! D232 D(23,17,18,13) -118.2217 calculate D2E/DX2 analytically ! ! D233 D(23,17,18,19) 178.7506 calculate D2E/DX2 analytically ! ! D234 D(8,18,19,15) -62.5316 calculate D2E/DX2 analytically ! ! D235 D(8,18,19,22) 118.1184 calculate D2E/DX2 analytically ! ! D236 D(17,18,19,15) 0.507 calculate D2E/DX2 analytically ! ! D237 D(17,18,19,22) -178.843 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 -0.971810 0.758275 1.440739 2 6 0 -0.955280 -0.763194 1.436487 3 6 0 -1.374693 -1.365859 0.141142 4 6 0 -2.281508 -0.719493 -0.671375 5 6 0 -2.299253 0.693644 -0.667046 6 6 0 -1.415459 1.358341 0.153524 7 1 0 -1.685721 1.116310 2.235424 8 1 0 0.062225 -1.137791 1.732403 9 1 0 -1.194885 -2.448892 0.039399 10 1 0 -2.855184 -1.266380 -1.433608 11 1 0 -2.884904 1.230017 -1.427738 12 1 0 -1.253041 2.443657 0.050767 13 1 0 0.040137 1.153546 1.728870 14 1 0 -1.668970 -1.141127 2.222037 15 6 0 0.304479 0.694793 -1.119012 16 6 0 0.307438 -0.697633 -1.113050 17 6 0 1.429626 -1.132684 -0.232582 18 8 0 2.073030 0.010547 0.283080 19 6 0 1.419542 1.145521 -0.241058 20 1 0 -0.113769 1.356460 -1.879561 21 1 0 -0.089474 -1.364166 -1.881898 22 8 0 1.870805 2.228827 0.092235 23 8 0 1.889302 -2.210861 0.105598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521565 0.000000 3 C 2.522541 1.488970 0.000000 4 C 2.891389 2.490757 1.378509 0.000000 5 C 2.491794 2.890241 2.397818 1.413255 0.000000 6 C 1.487893 2.521640 2.724533 2.397476 1.377044 7 H 1.126669 2.168958 3.262502 3.489214 2.996565 8 H 2.179303 1.123924 2.156121 3.383224 3.832504 9 H 3.507055 2.202463 1.102562 2.162584 3.405029 10 H 3.988508 3.478545 2.163698 1.099631 2.176780 11 H 3.480033 3.987496 3.388317 2.176410 1.099698 12 H 2.202641 3.506105 3.812529 3.403638 2.161564 13 H 1.123964 2.179503 3.296972 3.828771 3.380040 14 H 2.168914 1.126621 2.113582 2.987442 3.480006 15 C 2.860991 3.200515 2.941750 2.981260 2.642668 16 C 3.205929 2.845856 2.202065 2.626442 2.988212 17 C 3.484627 2.934296 2.838705 3.759758 4.174778 18 O 3.342203 3.331619 3.715028 4.517294 4.526171 19 C 2.949062 3.478093 3.776355 4.166680 3.770291 20 H 3.481157 4.024580 3.617208 3.235489 2.585703 21 H 4.040197 3.481733 2.396765 2.585727 3.254777 22 O 3.472959 4.329660 4.843286 5.149504 4.508068 23 O 4.334090 3.458128 3.371788 4.497057 5.155300 6 7 8 9 10 6 C 0.000000 7 H 2.113274 0.000000 8 H 3.302587 2.896432 0.000000 9 H 3.815324 4.215935 2.483057 0.000000 10 H 3.388356 4.528427 4.307138 2.514891 0.000000 11 H 2.162435 3.856128 4.927329 4.306161 2.496581 12 H 1.102202 2.592641 4.169484 4.892908 4.305184 13 H 2.154627 1.799047 2.291446 4.166191 4.923433 14 H 3.254282 2.257539 1.799108 2.588226 3.845326 15 C 2.240051 3.923113 3.398179 3.670526 3.732109 16 C 2.966414 4.298296 2.889718 2.579151 3.229305 17 C 3.801157 4.566663 2.393946 2.948633 4.451959 18 O 3.742043 4.377507 2.731768 4.097254 5.372602 19 C 2.870230 3.971961 3.309135 4.453503 5.051012 20 H 2.414091 4.411554 4.393011 4.396808 3.820147 21 H 3.648729 5.064890 3.624559 2.467782 2.803512 22 O 3.400152 4.298817 4.158753 5.593058 6.072861 23 O 4.864457 5.327947 2.671364 3.094067 5.076549 11 12 13 14 15 11 H 0.000000 12 H 2.514334 0.000000 13 H 4.304171 2.480469 0.000000 14 H 4.519035 4.211661 2.903409 0.000000 15 C 3.248683 2.617781 2.896681 4.292751 0.000000 16 C 3.742447 3.695574 3.402179 3.902010 1.392442 17 C 5.062205 4.479643 3.317352 3.953040 2.321936 18 O 5.384711 4.127559 2.743977 4.369036 2.358353 19 C 4.465826 2.985468 2.404878 4.564483 1.489068 20 H 2.810573 2.491205 3.617407 5.047742 1.091407 21 H 3.840635 4.425901 4.403785 4.403049 2.230808 22 O 5.091631 3.131499 2.680699 5.331290 2.504747 23 O 6.081431 5.616214 4.168172 4.276090 3.529045 16 17 18 19 20 16 C 0.000000 17 C 1.491241 0.000000 18 O 2.359664 1.409558 0.000000 19 C 2.322577 2.278243 1.410650 0.000000 20 H 2.232544 3.360126 3.357170 2.253937 0.000000 21 H 1.092215 2.254216 3.354607 3.356786 2.720735 22 O 3.530014 3.405863 2.235639 1.219949 2.930450 23 O 2.505445 1.219891 2.236048 3.406779 4.547409 21 22 23 21 H 0.000000 22 O 4.544171 0.000000 23 O 2.929605 4.439747 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 -0.971810 0.758275 1.440739 2 6 0 -0.955280 -0.763194 1.436487 3 6 0 -1.374693 -1.365859 0.141142 4 6 0 -2.281508 -0.719493 -0.671375 5 6 0 -2.299253 0.693644 -0.667046 6 6 0 -1.415459 1.358341 0.153524 7 1 0 -1.685721 1.116310 2.235424 8 1 0 0.062225 -1.137791 1.732403 9 1 0 -1.194885 -2.448892 0.039399 10 1 0 -2.855184 -1.266380 -1.433608 11 1 0 -2.884904 1.230017 -1.427738 12 1 0 -1.253041 2.443657 0.050767 13 1 0 0.040137 1.153546 1.728870 14 1 0 -1.668970 -1.141127 2.222037 15 6 0 0.304479 0.694793 -1.119012 16 6 0 0.307438 -0.697633 -1.113050 17 6 0 1.429626 -1.132684 -0.232582 18 8 0 2.073030 0.010547 0.283080 19 6 0 1.419542 1.145521 -0.241058 20 1 0 -0.113769 1.356460 -1.879561 21 1 0 -0.089474 -1.364166 -1.881898 22 8 0 1.870805 2.228827 0.092235 23 8 0 1.889302 -2.210861 0.105598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2147441 0.8814917 0.6763475 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.5202904077 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=899243. SCF Done: E(RAM1) = -0.518788207559E-01 A.U. after 17 cycles Convg = 0.3541D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.02D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.72D-03 Max=3.56D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.28D-04 Max=6.43D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.20D-04 Max=1.78D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.54D-05 Max=3.86D-04 LinEq1: Iter= 5 NonCon= 45 RMS=5.18D-06 Max=7.28D-05 LinEq1: Iter= 6 NonCon= 4 RMS=1.18D-06 Max=1.34D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.11D-07 Max=4.51D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55814 -1.45610 -1.44751 -1.37263 -1.23932 Alpha occ. eigenvalues -- -1.18717 -1.18359 -0.97294 -0.89496 -0.86468 Alpha occ. eigenvalues -- -0.83387 -0.81544 -0.68190 -0.66465 -0.65480 Alpha occ. eigenvalues -- -0.64397 -0.63380 -0.59321 -0.58292 -0.57167 Alpha occ. eigenvalues -- -0.55647 -0.55148 -0.54667 -0.53094 -0.51991 Alpha occ. eigenvalues -- -0.47798 -0.46797 -0.45700 -0.45520 -0.44379 Alpha occ. eigenvalues -- -0.43515 -0.42779 -0.37097 -0.34086 Alpha virt. eigenvalues -- -0.04268 -0.01815 0.03620 0.04998 0.06180 Alpha virt. eigenvalues -- 0.06401 0.08859 0.10233 0.11686 0.11989 Alpha virt. eigenvalues -- 0.12515 0.12982 0.13555 0.13815 0.14270 Alpha virt. eigenvalues -- 0.14469 0.14999 0.15269 0.15731 0.15984 Alpha virt. eigenvalues -- 0.16049 0.16629 0.17966 0.18394 0.19289 Alpha virt. eigenvalues -- 0.19378 0.22364 0.22703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148989 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148737 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.105077 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.146169 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150555 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.100636 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 0.896817 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.894911 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862255 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861662 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861541 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862197 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.894729 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897193 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.199768 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.186711 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677455 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263700 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.676355 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823502 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.824655 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.258345 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258040 Mulliken atomic charges: 1 1 C -0.148989 2 C -0.148737 3 C -0.105077 4 C -0.146169 5 C -0.150555 6 C -0.100636 7 H 0.103183 8 H 0.105089 9 H 0.137745 10 H 0.138338 11 H 0.138459 12 H 0.137803 13 H 0.105271 14 H 0.102807 15 C -0.199768 16 C -0.186711 17 C 0.322545 18 O -0.263700 19 C 0.323645 20 H 0.176498 21 H 0.175345 22 O -0.258345 23 O -0.258040 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059465 2 C 0.059159 3 C 0.032668 4 C -0.007831 5 C -0.012095 6 C 0.037167 15 C -0.023271 16 C -0.011367 17 C 0.322545 18 O -0.263700 19 C 0.323645 22 O -0.258345 23 O -0.258040 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.148989 2 C -0.148737 3 C -0.105077 4 C -0.146169 5 C -0.150555 6 C -0.100636 7 H 0.103183 8 H 0.105089 9 H 0.137745 10 H 0.138338 11 H 0.138459 12 H 0.137803 13 H 0.105271 14 H 0.102807 15 C -0.199768 16 C -0.186711 17 C 0.322545 18 O -0.263700 19 C 0.323645 20 H 0.176498 21 H 0.175345 22 O -0.258345 23 O -0.258040 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059465 2 C 0.059159 3 C 0.032668 4 C -0.007831 5 C -0.012095 6 C 0.037167 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 H 0.000000 14 H 0.000000 15 C -0.023271 16 C -0.011367 17 C 0.322545 18 O -0.263700 19 C 0.323645 20 H 0.000000 21 H 0.000000 22 O -0.258345 23 O -0.258040 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.9146 Y= -0.0444 Z= -1.9035 Tot= 5.2705 N-N= 4.705202904077D+02 E-N=-8.431167054665D+02 KE=-4.715676225576D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.185 0.247 118.952 13.870 0.199 51.541 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030984 0.000010797 0.000028438 2 6 -0.000022730 -0.000013852 0.000018639 3 6 -0.011634376 -0.004636057 0.008788018 4 6 -0.000028038 0.000025767 -0.000038465 5 6 -0.000027140 -0.000009624 -0.000023387 6 6 -0.009558897 0.003713787 0.007047064 7 1 -0.000001626 0.000006987 -0.000000184 8 1 -0.000048242 -0.000007182 0.000041305 9 1 -0.000001919 -0.000002009 0.000000961 10 1 -0.000002587 -0.000000432 0.000002106 11 1 -0.000002695 -0.000000111 0.000001922 12 1 -0.000010128 0.000005191 0.000002578 13 1 0.000050265 0.000026462 -0.000038268 14 1 0.000001212 0.000002316 0.000001615 15 6 0.009560639 -0.003614006 -0.007100851 16 6 0.011738665 0.004586162 -0.008771681 17 6 0.000038900 0.000044604 -0.000044181 18 8 -0.000004704 -0.000091657 -0.000010941 19 6 -0.000089238 -0.000009680 0.000100912 20 1 -0.000003565 -0.000005338 0.000008135 21 1 -0.000000472 0.000001696 -0.000005196 22 8 -0.000030412 -0.000027198 -0.000004937 23 8 0.000046105 -0.000006624 -0.000003600 ------------------------------------------------------------------- Cartesian Forces: Max 0.011738665 RMS 0.003361374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003414975 RMS 0.000494046 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 --- -0.01407 0.00032 0.00102 0.00238 0.00269 Eigenvalues --- 0.00301 0.00363 0.00448 0.00582 0.00700 Eigenvalues --- 0.00761 0.00778 0.00837 0.00886 0.01006 Eigenvalues --- 0.01020 0.01112 0.01204 0.01348 0.01454 Eigenvalues --- 0.01501 0.01555 0.01651 0.01824 0.01961 Eigenvalues --- 0.02101 0.02377 0.02747 0.03067 0.03183 Eigenvalues --- 0.03255 0.03750 0.03934 0.04587 0.05561 Eigenvalues --- 0.05688 0.06986 0.08215 0.08866 0.12374 Eigenvalues --- 0.13032 0.16597 0.17846 0.22004 0.23590 Eigenvalues --- 0.24254 0.24319 0.25311 0.25957 0.27018 Eigenvalues --- 0.28257 0.29129 0.31993 0.32755 0.33669 Eigenvalues --- 0.35380 0.35926 0.38565 0.40316 0.44581 Eigenvalues --- 0.60513 0.91616 0.92769 Eigenvectors required to have negative eigenvalues: R24 R12 R30 R29 R13 1 -0.31849 -0.31288 -0.22263 -0.21213 -0.18266 R9 R5 R25 D193 R14 1 -0.16695 -0.16473 -0.13516 -0.13400 -0.13100 RFO step: Lambda0=4.193607134D-03 Lambda=-1.08234470D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.844 Iteration 1 RMS(Cart)= 0.01160787 RMS(Int)= 0.00049174 Iteration 2 RMS(Cart)= 0.00030166 RMS(Int)= 0.00029260 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00029260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87534 0.00047 0.00000 0.00097 0.00105 2.87639 R2 2.81171 -0.00023 0.00000 0.00221 0.00217 2.81388 R3 2.12910 0.00000 0.00000 -0.00070 -0.00070 2.12839 R4 2.12398 0.00041 0.00000 0.00021 0.00027 2.12425 R5 5.40649 0.00159 0.00000 -0.04998 -0.04994 5.35655 R6 2.81375 -0.00043 0.00000 0.00171 0.00157 2.81531 R7 2.12391 0.00027 0.00000 0.00013 0.00022 2.12413 R8 2.12901 0.00000 0.00000 -0.00077 -0.00077 2.12824 R9 5.37789 0.00171 0.00000 -0.03712 -0.03704 5.34085 R10 2.60500 -0.00019 0.00000 0.02426 0.02432 2.62932 R11 2.08354 -0.00066 0.00000 -0.00062 -0.00051 2.08303 R12 4.16130 0.00341 0.00000 -0.08030 -0.08059 4.08071 R13 5.36437 0.00178 0.00000 -0.04153 -0.04189 5.32249 R14 4.52923 0.00212 0.00000 0.03467 0.03439 4.56362 R15 2.67066 0.00061 0.00000 -0.02547 -0.02504 2.64562 R16 2.07800 0.00000 0.00000 -0.00022 -0.00022 2.07778 R17 4.96326 0.00177 0.00000 -0.00136 -0.00156 4.96169 R18 4.88632 0.00101 0.00000 0.09577 0.09625 4.98256 R19 2.60224 -0.00032 0.00000 0.02474 0.02493 2.62716 R20 2.07813 0.00000 0.00000 -0.00024 -0.00024 2.07788 R21 4.99392 0.00165 0.00000 -0.01578 -0.01599 4.97792 R22 4.88627 0.00089 0.00000 0.09281 0.09340 4.97967 R23 2.08286 -0.00060 0.00000 -0.00043 -0.00041 2.08245 R24 4.23308 0.00323 0.00000 -0.11228 -0.11273 4.12035 R25 4.56197 0.00190 0.00000 0.01852 0.01820 4.58017 R26 4.52390 0.00046 0.00000 0.02258 0.02276 4.54667 R27 5.16229 0.00039 0.00000 0.02664 0.02670 5.18900 R28 5.04815 -0.00005 0.00000 0.02508 0.02516 5.07331 R29 4.87389 0.00205 0.00000 -0.06026 -0.06055 4.81334 R30 4.94689 0.00187 0.00000 -0.10133 -0.10165 4.84524 R31 5.18536 0.00025 0.00000 0.01459 0.01474 5.20011 R32 4.54456 0.00058 0.00000 0.01195 0.01212 4.55668 R33 5.06579 0.00006 0.00000 0.01363 0.01364 5.07943 R34 2.63133 -0.00089 0.00000 0.02640 0.02613 2.65747 R35 2.81393 -0.00029 0.00000 -0.00305 -0.00284 2.81109 R36 2.06246 -0.00071 0.00000 0.00064 0.00115 2.06361 R37 2.81804 -0.00052 0.00000 -0.00442 -0.00417 2.81386 R38 2.06399 -0.00063 0.00000 0.00033 0.00094 2.06492 R39 2.66368 -0.00020 0.00000 -0.00024 -0.00056 2.66312 R40 2.30526 0.00004 0.00000 0.00105 0.00101 2.30627 R41 2.66574 -0.00031 0.00000 -0.00091 -0.00115 2.66459 R42 2.30537 -0.00006 0.00000 0.00103 0.00105 2.30642 A1 1.98679 0.00021 0.00000 -0.00536 -0.00561 1.98118 A2 1.90352 -0.00012 0.00000 0.00146 0.00121 1.90473 A3 1.92047 -0.00014 0.00000 -0.00021 -0.00031 1.92016 A4 1.54126 -0.00008 0.00000 0.00547 0.00545 1.54670 A5 1.86828 -0.00037 0.00000 0.00311 0.00321 1.87148 A6 1.92666 0.00013 0.00000 -0.00079 -0.00062 1.92604 A7 1.85243 0.00030 0.00000 0.00247 0.00282 1.85525 A8 2.74091 0.00028 0.00000 -0.01937 -0.01957 2.72134 A9 1.40557 -0.00038 0.00000 0.01517 0.01532 1.42089 A10 1.98679 0.00016 0.00000 -0.00538 -0.00560 1.98119 A11 1.92024 -0.00011 0.00000 -0.00059 -0.00057 1.91966 A12 1.90351 -0.00007 0.00000 0.00166 0.00153 1.90503 A13 1.55508 -0.00016 0.00000 -0.00112 -0.00113 1.55396 A14 1.92747 0.00013 0.00000 -0.00102 -0.00093 1.92653 A15 1.86751 -0.00036 0.00000 0.00360 0.00368 1.87118 A16 1.85262 0.00025 0.00000 0.00246 0.00262 1.85525 A17 1.41199 -0.00035 0.00000 0.01254 0.01263 1.42462 A18 2.72252 0.00032 0.00000 -0.01099 -0.01121 2.71131 A19 2.10398 0.00013 0.00000 -0.01343 -0.01394 2.09004 A20 2.01742 0.00018 0.00000 0.00341 0.00308 2.02050 A21 1.37252 -0.00019 0.00000 0.01263 0.01276 1.38528 A22 2.19318 -0.00083 0.00000 0.01261 0.01227 2.20546 A23 2.11002 0.00013 0.00000 -0.00600 -0.00638 2.10364 A24 2.13381 -0.00074 0.00000 0.02657 0.02655 2.16037 A25 1.47809 -0.00027 0.00000 0.00794 0.00789 1.48598 A26 1.40540 -0.00011 0.00000 0.00679 0.00709 1.41249 A27 0.87510 -0.00058 0.00000 0.00103 0.00062 0.87572 A28 2.06610 0.00017 0.00000 -0.00467 -0.00504 2.06106 A29 2.11596 -0.00014 0.00000 -0.00731 -0.00668 2.10928 A30 2.08618 0.00003 0.00000 0.01327 0.01300 2.09918 A31 1.57537 -0.00017 0.00000 0.00112 0.00106 1.57642 A32 1.83525 -0.00029 0.00000 -0.01168 -0.01200 1.82324 A33 1.98430 -0.00022 0.00000 0.03041 0.02985 2.01416 A34 1.56455 0.00005 0.00000 0.03137 0.03176 1.59631 A35 2.06738 0.00017 0.00000 -0.00537 -0.00565 2.06173 A36 2.08550 0.00006 0.00000 0.01360 0.01311 2.09861 A37 1.55834 -0.00013 0.00000 0.00928 0.00922 1.56755 A38 1.81756 -0.00024 0.00000 -0.00282 -0.00332 1.81424 A39 2.11596 -0.00017 0.00000 -0.00720 -0.00644 2.10953 A40 1.98908 -0.00021 0.00000 0.02817 0.02749 2.01657 A41 1.57152 0.00006 0.00000 0.02766 0.02811 1.59963 A42 2.10856 0.00009 0.00000 -0.01455 -0.01530 2.09326 A43 2.01954 0.00019 0.00000 0.00327 0.00284 2.02238 A44 2.17426 -0.00086 0.00000 0.02155 0.02109 2.19534 A45 2.11102 0.00014 0.00000 -0.00531 -0.00569 2.10533 A46 1.41294 -0.00014 0.00000 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-0.00607 -0.00607 -0.80022 D220 -2.34385 0.00019 0.00000 -0.00589 -0.00588 -2.34974 D221 0.81179 0.00036 0.00000 -0.01376 -0.01381 0.79798 D222 1.55825 -0.00008 0.00000 0.00270 0.00272 1.56097 D223 0.00855 -0.00023 0.00000 0.00288 0.00290 0.01145 D224 -3.11899 -0.00005 0.00000 -0.00500 -0.00503 -3.12402 D225 -1.97890 0.00066 0.00000 -0.07363 -0.07369 -2.05259 D226 2.75458 0.00052 0.00000 -0.07345 -0.07350 2.68108 D227 -0.37296 0.00069 0.00000 -0.08132 -0.08143 -0.45439 D228 0.14531 -0.00031 0.00000 0.01082 0.01078 0.15609 D229 -0.95473 -0.00047 0.00000 0.01141 0.01137 -0.94336 D230 1.08935 0.00037 0.00000 -0.00642 -0.00645 1.08291 D231 -0.01069 0.00021 0.00000 -0.00583 -0.00585 -0.01654 D232 -2.06336 0.00023 0.00000 -0.00018 -0.00017 -2.06352 D233 3.11979 0.00008 0.00000 0.00042 0.00043 3.12021 D234 -1.09138 -0.00021 0.00000 0.00719 0.00719 -1.08419 D235 2.06155 -0.00028 0.00000 -0.00024 -0.00024 2.06131 D236 0.00885 -0.00012 0.00000 0.00647 0.00648 0.01533 D237 -3.12140 -0.00019 0.00000 -0.00096 -0.00095 -3.12235 Item Value Threshold Converged? Maximum Force 0.003415 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.070923 0.001800 NO RMS Displacement 0.011678 0.001200 NO Predicted change in Energy= 1.815424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970072 0.757093 1.438412 2 6 0 -0.956428 -0.764963 1.436221 3 6 0 -1.354999 -1.361066 0.130348 4 6 0 -2.294825 -0.713989 -0.665864 5 6 0 -2.308671 0.685944 -0.663762 6 6 0 -1.385977 1.349328 0.137055 7 1 0 -1.698693 1.118613 2.217489 8 1 0 0.057008 -1.140572 1.744984 9 1 0 -1.184359 -2.445103 0.026453 10 1 0 -2.892715 -1.273139 -1.399904 11 1 0 -2.916566 1.234850 -1.397395 12 1 0 -1.227516 2.434599 0.030050 13 1 0 0.038043 1.150492 1.742637 14 1 0 -1.682521 -1.142054 2.210141 15 6 0 0.288997 0.703751 -1.100612 16 6 0 0.295119 -0.702501 -1.097048 17 6 0 1.428668 -1.130803 -0.231692 18 8 0 2.072928 0.013172 0.280437 19 6 0 1.415356 1.148296 -0.236586 20 1 0 -0.079127 1.345077 -1.904160 21 1 0 -0.055879 -1.348582 -1.905376 22 8 0 1.869520 2.230545 0.098229 23 8 0 1.895343 -2.207131 0.104717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522119 0.000000 3 C 2.519087 1.489799 0.000000 4 C 2.889123 2.492522 1.391378 0.000000 5 C 2.493200 2.888533 2.393815 1.400003 0.000000 6 C 1.489043 2.518446 2.710579 2.393316 1.390234 7 H 1.126297 2.170068 3.259308 3.468072 2.976724 8 H 2.179452 1.124041 2.156254 3.394890 3.838575 9 H 3.506224 2.205055 1.102292 2.170067 3.397636 10 H 3.984273 3.471462 2.171168 1.099516 2.172790 11 H 3.472591 3.983814 3.392826 2.172482 1.099569 12 H 2.205400 3.505425 3.799130 3.396624 2.169808 13 H 1.124105 2.179870 3.293625 3.836592 3.393174 14 H 2.170232 1.126215 2.116784 2.971457 3.463085 15 C 2.834563 3.184921 2.912293 2.979115 2.634204 16 C 3.187426 2.826255 2.159420 2.625616 2.982488 17 C 3.479563 2.933335 2.816540 3.771822 4.177913 18 O 3.339787 3.334415 3.696179 4.527859 4.532388 19 C 2.940906 3.476233 3.755849 4.173467 3.776854 20 H 3.508888 4.047229 3.618049 3.268401 2.635129 21 H 4.055926 3.509682 2.414961 2.636660 3.279629 22 O 3.468492 4.330043 4.826824 5.157121 4.519260 23 O 4.333126 3.461986 3.358751 4.514507 5.160831 6 7 8 9 10 6 C 0.000000 7 H 2.116419 0.000000 8 H 3.296550 2.899941 0.000000 9 H 3.801393 4.214884 2.489205 0.000000 10 H 3.392614 4.497965 4.313787 2.515248 0.000000 11 H 2.170332 3.816295 4.935516 4.309285 2.508104 12 H 1.101986 2.595904 4.168075 4.879895 4.308710 13 H 2.155287 1.800765 2.291144 4.167477 4.933446 14 H 3.254628 2.260736 1.800648 2.591253 3.809747 15 C 2.180396 3.890092 3.398936 3.654632 3.757786 16 C 2.925593 4.275265 2.885437 2.547110 3.252634 17 C 3.769516 4.564948 2.405992 2.936314 4.478764 18 O 3.710781 4.381700 2.745898 4.088709 5.397754 19 C 2.833283 3.964930 3.318229 4.442997 5.077020 20 H 2.423722 4.434216 4.417379 4.394800 3.876287 21 H 3.635849 5.077785 3.658024 2.491543 2.882504 22 O 3.372880 4.296488 4.166705 5.585071 6.099106 23 O 4.839061 5.333055 2.684680 3.089874 5.105068 11 12 13 14 15 11 H 0.000000 12 H 2.515927 0.000000 13 H 4.312381 2.486669 0.000000 14 H 4.492978 4.213344 2.904250 0.000000 15 C 3.262787 2.563990 2.889052 4.272582 0.000000 16 C 3.762772 3.664719 3.400512 3.878371 1.406270 17 C 5.082936 4.453753 3.322066 3.955019 2.327974 18 O 5.403949 4.101089 2.751778 4.377408 2.359366 19 C 4.485590 2.951346 2.411290 4.563881 1.487564 20 H 2.884444 2.499404 3.653863 5.067954 1.092018 21 H 3.887891 4.408068 4.422917 4.430135 2.231290 22 O 5.112232 3.104500 2.687917 5.334003 2.503273 23 O 6.103937 5.594952 4.172048 4.285827 3.536439 16 17 18 19 20 16 C 0.000000 17 C 1.489033 0.000000 18 O 2.360139 1.409264 0.000000 19 C 2.328256 2.279142 1.410042 0.000000 20 H 2.232502 3.346726 3.343318 2.247889 0.000000 21 H 1.092709 2.247783 3.341253 3.344218 2.693760 22 O 3.536975 3.406150 2.234126 1.220504 2.931014 23 O 2.503771 1.220426 2.234314 3.406724 4.533465 21 22 23 21 H 0.000000 22 O 4.531197 0.000000 23 O 2.929991 4.437757 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 -0.964113 0.759746 1.439564 2 6 0 -0.955450 -0.762346 1.437407 3 6 0 -1.359156 -1.357191 0.132539 4 6 0 -2.298803 -0.707075 -0.661405 5 6 0 -2.308067 0.692897 -0.659333 6 6 0 -1.381256 1.353289 0.139199 7 1 0 -1.689644 1.123675 2.220401 8 1 0 0.057502 -1.141255 1.743712 9 1 0 -1.192316 -2.441784 0.028276 10 1 0 -2.900309 -1.264294 -1.393958 11 1 0 -2.915953 1.243760 -1.391504 12 1 0 -1.219509 2.438033 0.031759 13 1 0 0.046023 1.149858 1.741308 14 1 0 -1.680881 -1.137033 2.213115 15 6 0 0.288571 0.702193 -1.102525 16 6 0 0.290104 -0.704071 -1.098912 17 6 0 1.424357 -1.136045 -0.236308 18 8 0 2.073602 0.005836 0.274195 19 6 0 1.418484 1.143085 -0.241272 20 1 0 -0.079415 1.344690 -1.905200 21 1 0 -0.064978 -1.349030 -1.906352 22 8 0 1.877001 2.223856 0.092385 23 8 0 1.888330 -2.213881 0.099009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204917 0.8836724 0.6770256 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.8361272619 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=899243. SCF Done: E(RAM1) = -0.503664276051E-01 A.U. after 14 cycles Convg = 0.8542D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 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 -0.000229332 -0.000139411 0.000500834 2 6 -0.000166318 0.000133341 0.000449681 3 6 -0.000236704 -0.001727448 0.002160821 4 6 -0.001450040 0.002374744 -0.001287142 5 6 -0.001541926 -0.002466281 -0.001336088 6 6 0.000800769 0.001472471 0.001500502 7 1 0.000086897 -0.000001929 0.000089710 8 1 -0.000140664 -0.000078830 -0.000029761 9 1 -0.000128804 -0.000243580 0.000104143 10 1 -0.000121345 0.000049662 0.000084620 11 1 -0.000110119 -0.000037017 0.000085352 12 1 -0.000252190 0.000304686 0.000167682 13 1 -0.000119662 0.000050373 -0.000049920 14 1 0.000063656 0.000033719 0.000094267 15 6 0.001001469 0.002006762 -0.000829114 16 6 0.001828444 -0.001784121 -0.001504692 17 6 0.000421852 -0.000139623 -0.000081208 18 8 0.000131010 0.000003921 0.000112456 19 6 0.000351969 0.000207888 0.000112089 20 1 -0.000060787 0.000190161 -0.000256888 21 1 -0.000085631 -0.000142816 -0.000148355 22 8 -0.000040460 -0.000016665 0.000001690 23 8 -0.000002083 -0.000050006 0.000059320 ------------------------------------------------------------------- Cartesian Forces: Max 0.002466281 RMS 0.000838061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001649911 RMS 0.000191572 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. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02001 0.00032 0.00102 0.00247 0.00270 Eigenvalues --- 0.00301 0.00374 0.00450 0.00582 0.00701 Eigenvalues --- 0.00761 0.00799 0.00882 0.00909 0.01012 Eigenvalues --- 0.01036 0.01115 0.01205 0.01354 0.01452 Eigenvalues --- 0.01504 0.01558 0.01650 0.01825 0.01961 Eigenvalues --- 0.02097 0.02371 0.02746 0.03065 0.03181 Eigenvalues --- 0.03255 0.03749 0.03932 0.04584 0.05559 Eigenvalues --- 0.05685 0.06981 0.08210 0.08864 0.12365 Eigenvalues --- 0.13025 0.16584 0.17843 0.21994 0.23582 Eigenvalues --- 0.24247 0.24312 0.25308 0.25944 0.27000 Eigenvalues --- 0.28233 0.29067 0.31943 0.32753 0.33655 Eigenvalues --- 0.35371 0.35920 0.38539 0.40242 0.44572 Eigenvalues --- 0.60466 0.91612 0.92766 Eigenvectors required to have negative eigenvalues: R24 R12 R30 R29 R13 1 -0.32451 -0.30777 -0.22012 -0.20405 -0.17866 R5 R9 R25 D193 R14 1 -0.16051 -0.15894 -0.13635 -0.13303 -0.12644 RFO step: Lambda0=1.431955956D-05 Lambda=-1.00606421D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00266754 RMS(Int)= 0.00001490 Iteration 2 RMS(Cart)= 0.00000834 RMS(Int)= 0.00000932 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87639 0.00029 0.00000 0.00001 0.00001 2.87640 R2 2.81388 0.00022 0.00000 0.00121 0.00123 2.81512 R3 2.12839 0.00001 0.00000 -0.00021 -0.00021 2.12818 R4 2.12425 0.00004 0.00000 -0.00018 -0.00018 2.12407 R5 5.35655 0.00037 0.00000 -0.00134 -0.00135 5.35520 R6 2.81531 0.00016 0.00000 0.00032 0.00031 2.81562 R7 2.12413 0.00006 0.00000 -0.00011 -0.00011 2.12402 R8 2.12824 0.00001 0.00000 -0.00014 -0.00014 2.12810 R9 5.34085 0.00043 0.00000 0.00863 0.00862 5.34947 R10 2.62932 0.00154 0.00000 0.00614 0.00612 2.63545 R11 2.08303 0.00006 0.00000 0.00010 0.00009 2.08312 R12 4.08071 0.00034 0.00000 0.01016 0.01017 4.09088 R13 5.32249 0.00021 0.00000 0.01729 0.01729 5.33978 R14 4.56362 0.00029 0.00000 0.01124 0.01124 4.57485 R15 2.64562 -0.00080 0.00000 -0.00664 -0.00663 2.63899 R16 2.07778 -0.00002 0.00000 -0.00007 -0.00007 2.07771 R17 4.96169 0.00065 0.00000 0.01402 0.01403 4.97572 R18 4.98256 0.00040 0.00000 0.01538 0.01538 4.99794 R19 2.62716 0.00165 0.00000 0.00743 0.00744 2.63460 R20 2.07788 -0.00001 0.00000 -0.00012 -0.00012 2.07777 R21 4.97792 0.00057 0.00000 0.00275 0.00276 4.98068 R22 4.97967 0.00037 0.00000 0.01659 0.01661 4.99629 R23 2.08245 0.00010 0.00000 0.00045 0.00047 2.08292 R24 4.12035 0.00013 0.00000 -0.01553 -0.01556 4.10480 R25 4.58017 0.00018 0.00000 0.00236 0.00234 4.58252 R26 4.54667 0.00016 0.00000 0.01799 0.01800 4.56466 R27 5.18900 0.00020 0.00000 0.02462 0.02462 5.21361 R28 5.07331 0.00007 0.00000 0.01412 0.01413 5.08744 R29 4.81334 0.00032 0.00000 0.01686 0.01687 4.83021 R30 4.84524 0.00024 0.00000 -0.00460 -0.00462 4.84062 R31 5.20011 0.00018 0.00000 0.01084 0.01085 5.21096 R32 4.55668 0.00013 0.00000 0.00923 0.00924 4.56591 R33 5.07943 0.00006 0.00000 0.01015 0.01015 5.08958 R34 2.65747 0.00139 0.00000 0.00727 0.00726 2.66473 R35 2.81109 0.00019 0.00000 0.00059 0.00059 2.81168 R36 2.06361 0.00015 0.00000 0.00088 0.00089 2.06451 R37 2.81386 0.00009 0.00000 -0.00091 -0.00091 2.81295 R38 2.06492 0.00005 0.00000 -0.00003 -0.00003 2.06489 R39 2.66312 0.00047 0.00000 0.00037 0.00036 2.66348 R40 2.30627 -0.00001 0.00000 0.00015 0.00015 2.30642 R41 2.66459 0.00047 0.00000 -0.00054 -0.00054 2.66405 R42 2.30642 -0.00009 0.00000 0.00011 0.00012 2.30654 A1 1.98118 0.00013 0.00000 -0.00019 -0.00019 1.98099 A2 1.90473 -0.00012 0.00000 0.00038 0.00038 1.90511 A3 1.92016 0.00002 0.00000 0.00028 0.00027 1.92044 A4 1.54670 0.00012 0.00000 0.00332 0.00332 1.55002 A5 1.87148 0.00003 0.00000 0.00154 0.00154 1.87302 A6 1.92604 -0.00013 0.00000 -0.00178 -0.00178 1.92426 A7 1.85525 0.00006 0.00000 -0.00017 -0.00017 1.85507 A8 2.72134 -0.00001 0.00000 -0.00392 -0.00392 2.71742 A9 1.42089 -0.00005 0.00000 0.00034 0.00034 1.42123 A10 1.98119 0.00012 0.00000 -0.00018 -0.00018 1.98101 A11 1.91966 0.00000 0.00000 0.00076 0.00076 1.92042 A12 1.90503 -0.00009 0.00000 0.00002 0.00002 1.90505 A13 1.55396 0.00009 0.00000 -0.00194 -0.00194 1.55202 A14 1.92653 -0.00010 0.00000 -0.00230 -0.00230 1.92423 A15 1.87118 0.00000 0.00000 0.00177 0.00177 1.87296 A16 1.85525 0.00006 0.00000 -0.00001 -0.00001 1.85524 A17 1.42462 -0.00006 0.00000 -0.00173 -0.00173 1.42289 A18 2.71131 0.00001 0.00000 0.00289 0.00289 2.71420 A19 2.09004 -0.00004 0.00000 -0.00178 -0.00178 2.08826 A20 2.02050 0.00013 0.00000 0.00102 0.00101 2.02151 A21 1.38528 0.00002 0.00000 0.00151 0.00151 1.38679 A22 2.20546 0.00000 0.00000 -0.00123 -0.00123 2.20423 A23 2.10364 0.00001 0.00000 -0.00128 -0.00128 2.10236 A24 2.16037 -0.00024 0.00000 -0.00187 -0.00187 2.15850 A25 1.48598 0.00005 0.00000 0.00594 0.00594 1.49192 A26 1.41249 -0.00001 0.00000 0.00451 0.00452 1.41701 A27 0.87572 0.00000 0.00000 -0.00288 -0.00288 0.87284 A28 2.06106 0.00009 0.00000 0.00020 0.00020 2.06126 A29 2.10928 -0.00001 0.00000 -0.00151 -0.00152 2.10776 A30 2.09918 -0.00005 0.00000 0.00234 0.00233 2.10151 A31 1.57642 0.00019 0.00000 -0.00132 -0.00133 1.57510 A32 1.82324 0.00020 0.00000 -0.00265 -0.00265 1.82059 A33 2.01416 -0.00001 0.00000 0.00674 0.00673 2.02089 A34 1.59631 0.00002 0.00000 0.00788 0.00788 1.60419 A35 2.06173 0.00008 0.00000 -0.00024 -0.00024 2.06149 A36 2.09861 -0.00004 0.00000 0.00257 0.00253 2.10114 A37 1.56755 0.00024 0.00000 0.00412 0.00411 1.57166 A38 1.81424 0.00027 0.00000 0.00226 0.00224 1.81648 A39 2.10953 -0.00003 0.00000 -0.00159 -0.00157 2.10796 A40 2.01657 -0.00002 0.00000 0.00510 0.00507 2.02164 A41 1.59963 -0.00001 0.00000 0.00552 0.00552 1.60515 A42 2.09326 -0.00011 0.00000 -0.00368 -0.00371 2.08955 A43 2.02238 0.00019 0.00000 0.00000 -0.00006 2.02232 A44 2.19534 0.00008 0.00000 0.00540 0.00540 2.20074 A45 2.10533 -0.00003 0.00000 -0.00229 -0.00235 2.10298 A46 1.41255 -0.00001 0.00000 0.00468 0.00470 1.41725 A47 1.86186 0.00006 0.00000 0.00147 0.00146 1.86332 A48 1.95520 0.00001 0.00000 -0.00108 -0.00109 1.95411 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0.00000 0.00111 0.00111 0.79552 D205 2.34471 -0.00004 0.00000 0.00129 0.00129 2.34600 D206 -0.80184 0.00003 0.00000 0.00365 0.00365 -0.79820 D207 -1.55846 0.00009 0.00000 -0.00113 -0.00113 -1.55959 D208 -0.00817 0.00001 0.00000 -0.00095 -0.00095 -0.00911 D209 3.12846 0.00009 0.00000 0.00141 0.00141 3.12988 D210 2.03868 -0.00002 0.00000 0.01242 0.01242 2.05110 D211 -2.69421 -0.00009 0.00000 0.01260 0.01260 -2.68161 D212 0.44242 -0.00002 0.00000 0.01496 0.01496 0.45738 D213 0.02550 0.00002 0.00000 0.00193 0.00192 0.02742 D214 -1.52401 0.00008 0.00000 -0.00064 -0.00064 -1.52465 D215 1.62370 0.00001 0.00000 -0.00389 -0.00389 1.61981 D216 -0.27824 0.00015 0.00000 0.00456 0.00456 -0.27369 D217 -1.82776 0.00021 0.00000 0.00199 0.00200 -1.82576 D218 1.31996 0.00014 0.00000 -0.00126 -0.00126 1.31870 D219 -0.80022 0.00001 0.00000 0.00438 0.00436 -0.79586 D220 -2.34974 0.00008 0.00000 0.00181 0.00181 -2.34793 D221 0.79798 0.00001 0.00000 -0.00144 -0.00145 0.79653 D222 1.56097 -0.00010 0.00000 0.00177 0.00176 1.56273 D223 0.01145 -0.00004 0.00000 -0.00080 -0.00080 0.01066 D224 -3.12402 -0.00011 0.00000 -0.00405 -0.00405 -3.12807 D225 -2.05259 0.00006 0.00000 -0.00118 -0.00119 -2.05378 D226 2.68108 0.00012 0.00000 -0.00374 -0.00374 2.67734 D227 -0.45439 0.00005 0.00000 -0.00699 -0.00700 -0.46139 D228 0.15609 0.00002 0.00000 0.00120 0.00119 0.15729 D229 -0.94336 0.00000 0.00000 0.00180 0.00180 -0.94155 D230 1.08291 0.00006 0.00000 -0.00042 -0.00042 1.08248 D231 -0.01654 0.00005 0.00000 0.00018 0.00019 -0.01636 D232 -2.06352 0.00012 0.00000 0.00216 0.00215 -2.06137 D233 3.12021 0.00010 0.00000 0.00276 0.00276 3.12297 D234 -1.08419 -0.00006 0.00000 0.00233 0.00233 -1.08186 D235 2.06131 -0.00012 0.00000 0.00047 0.00047 2.06178 D236 0.01533 -0.00004 0.00000 0.00046 0.00045 0.01579 D237 -3.12235 -0.00009 0.00000 -0.00140 -0.00141 -3.12376 Item Value Threshold Converged? Maximum Force 0.001650 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.017983 0.001800 NO RMS Displacement 0.002667 0.001200 NO Predicted change in Energy=-4.355026D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971087 0.755670 1.438342 2 6 0 -0.960340 -0.766418 1.437669 3 6 0 -1.357315 -1.362857 0.131278 4 6 0 -2.298722 -0.712773 -0.666286 5 6 0 -2.309759 0.683676 -0.665254 6 6 0 -1.379887 1.347447 0.133781 7 1 0 -1.700907 1.119712 2.214953 8 1 0 0.052181 -1.144431 1.746278 9 1 0 -1.191956 -2.447889 0.028745 10 1 0 -2.902231 -1.273522 -1.394429 11 1 0 -2.921849 1.235555 -1.393054 12 1 0 -1.227800 2.434182 0.029886 13 1 0 0.036834 1.147700 1.744622 14 1 0 -1.687104 -1.141352 2.211902 15 6 0 0.289858 0.706831 -1.099047 16 6 0 0.298852 -0.703252 -1.096888 17 6 0 1.434847 -1.128981 -0.234305 18 8 0 2.078620 0.015886 0.276966 19 6 0 1.418745 1.150543 -0.237353 20 1 0 -0.072037 1.345364 -1.908269 21 1 0 -0.050932 -1.347924 -1.906843 22 8 0 1.871645 2.233033 0.098622 23 8 0 1.902976 -2.204343 0.103460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522126 0.000000 3 C 2.519076 1.489961 0.000000 4 C 2.889360 2.494147 1.394619 0.000000 5 C 2.494463 2.888943 2.393723 1.396494 0.000000 6 C 1.489696 2.518842 2.710399 2.393506 1.394171 7 H 1.126184 2.170277 3.259281 3.466544 2.975975 8 H 2.179974 1.123981 2.154673 3.396106 3.838779 9 H 3.506927 2.205914 1.102339 2.172240 3.396737 10 H 3.983908 3.471148 2.173137 1.099479 2.171023 11 H 3.471680 3.983516 3.394569 2.170820 1.099507 12 H 2.206140 3.506741 3.800600 3.396301 2.172125 13 H 1.124010 2.180006 3.293847 3.837793 3.395485 14 H 2.170200 1.126143 2.118212 2.973503 3.463590 15 C 2.833850 3.188791 2.917274 2.983840 2.635663 16 C 3.188822 2.830819 2.164800 2.633040 2.985754 17 C 3.483988 2.943445 2.825689 3.781451 4.182526 18 O 3.346160 3.345820 3.705106 4.536716 4.537797 19 C 2.945364 3.484320 3.762921 4.180370 3.781905 20 H 3.515087 4.055121 3.625763 3.276672 2.643921 21 H 4.057346 3.514389 2.420908 2.644798 3.281957 22 O 3.472546 4.337038 4.832978 5.162830 4.524174 23 O 4.336337 3.470781 3.367249 4.524549 5.165144 6 7 8 9 10 6 C 0.000000 7 H 2.118064 0.000000 8 H 3.295515 2.901606 0.000000 9 H 3.801437 4.215011 2.489337 0.000000 10 H 3.394471 4.494262 4.313845 2.515870 0.000000 11 H 2.172877 3.810752 4.936050 4.310661 2.509154 12 H 1.102234 2.593488 4.170231 4.882203 4.310390 13 H 2.154485 1.800483 2.292183 4.169223 4.934983 14 H 3.256852 2.261109 1.800536 2.591985 3.807837 15 C 2.172165 3.887958 3.402872 3.663324 3.768087 16 C 2.921998 4.276743 2.887747 2.556035 3.265068 17 C 3.767082 4.570387 2.415515 2.951069 4.491885 18 O 3.708750 4.388514 2.758925 4.102251 5.409715 19 C 2.829991 3.968247 3.327040 4.453681 5.087804 20 H 2.424963 4.439043 4.423825 4.403977 3.890064 21 H 3.632532 5.079454 3.660237 2.501671 2.897932 22 O 3.370157 4.299008 4.175222 5.594780 6.108602 23 O 4.836663 5.338138 2.692156 3.105398 5.118604 11 12 13 14 15 11 H 0.000000 12 H 2.516202 0.000000 13 H 4.313529 2.488906 0.000000 14 H 4.491100 4.213858 2.903458 0.000000 15 C 3.268188 2.561546 2.888744 4.276277 0.000000 16 C 3.770889 3.666576 3.401303 3.883818 1.410114 17 C 5.090632 4.455964 3.324736 3.966190 2.330018 18 O 5.411216 4.103854 2.757519 4.389061 2.360188 19 C 4.492619 2.953531 2.416177 4.571425 1.487879 20 H 2.898092 2.505546 3.659855 5.076220 1.092489 21 H 3.896217 4.409112 4.423691 4.436642 2.233986 22 O 5.118363 3.106725 2.693288 5.340142 2.503148 23 O 6.111578 5.596703 4.172780 4.296993 3.538800 16 17 18 19 20 16 C 0.000000 17 C 1.488550 0.000000 18 O 2.360553 1.409454 0.000000 19 C 2.330132 2.279583 1.409754 0.000000 20 H 2.234441 3.345929 3.341870 2.247743 0.000000 21 H 1.092693 2.247857 3.341256 3.345069 2.693371 22 O 3.539024 3.406577 2.233918 1.220566 2.931461 23 O 2.503462 1.220505 2.233914 3.406742 4.533007 21 22 23 21 H 0.000000 22 O 4.532267 0.000000 23 O 2.931301 4.437489 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 -0.966025 0.759477 1.439640 2 6 0 -0.964417 -0.762647 1.437992 3 6 0 -1.366894 -1.355858 0.131815 4 6 0 -2.305557 -0.699626 -0.663945 5 6 0 -2.308210 0.696864 -0.662017 6 6 0 -1.373190 1.354530 0.136059 7 1 0 -1.692499 1.127398 2.217560 8 1 0 0.046271 -1.146928 1.744865 9 1 0 -1.208203 -2.441797 0.028354 10 1 0 -2.913496 -1.256277 -1.391546 11 1 0 -2.918050 1.252871 -1.388562 12 1 0 -1.214736 2.440400 0.032624 13 1 0 0.044682 1.145255 1.744675 14 1 0 -1.692275 -1.133706 2.213064 15 6 0 0.290856 0.704692 -1.099642 16 6 0 0.291388 -0.705421 -1.098385 17 6 0 1.426079 -1.138512 -0.237752 18 8 0 2.077468 0.002143 0.273286 19 6 0 1.423658 1.141069 -0.239341 20 1 0 -0.068393 1.345902 -1.907926 21 1 0 -0.063455 -1.347465 -1.908227 22 8 0 1.883544 2.220606 0.096645 23 8 0 1.888242 -2.216880 0.098641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204253 0.8810694 0.6754942 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.5913025207 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=899243. SCF Done: E(RAM1) = -0.504195318422E-01 A.U. after 13 cycles Convg = 0.6480D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 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 -0.000082959 -0.000029864 0.000050685 2 6 -0.000058976 0.000033164 0.000026585 3 6 0.000389926 -0.000190330 0.000181927 4 6 -0.000279053 0.000246878 -0.000231139 5 6 -0.000336696 -0.000319394 -0.000311882 6 6 0.000790292 0.000133137 -0.000050844 7 1 0.000015540 -0.000002300 0.000006146 8 1 -0.000003119 0.000005256 0.000006555 9 1 0.000016568 0.000011417 -0.000016146 10 1 -0.000025982 -0.000008755 0.000018687 11 1 -0.000017239 0.000026498 0.000026545 12 1 -0.000042361 0.000018138 0.000031058 13 1 -0.000000867 0.000002563 -0.000006037 14 1 0.000010733 -0.000005290 0.000013720 15 6 -0.000395040 0.000658176 0.000272240 16 6 -0.000066429 -0.000599959 0.000082981 17 6 -0.000031461 0.000034117 -0.000045895 18 8 0.000012818 0.000017283 0.000018457 19 6 0.000089182 0.000045304 0.000038476 20 1 -0.000004686 -0.000001144 -0.000058524 21 1 0.000011694 0.000001783 -0.000055440 22 8 -0.000009828 -0.000024054 -0.000010372 23 8 0.000017943 -0.000052624 0.000012218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790292 RMS 0.000188661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000360867 RMS 0.000039991 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. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02264 0.00043 0.00102 0.00251 0.00290 Eigenvalues --- 0.00308 0.00373 0.00439 0.00583 0.00700 Eigenvalues --- 0.00756 0.00806 0.00883 0.00928 0.01010 Eigenvalues --- 0.01109 0.01118 0.01192 0.01357 0.01456 Eigenvalues --- 0.01505 0.01567 0.01645 0.01815 0.01961 Eigenvalues --- 0.02093 0.02370 0.02746 0.03063 0.03177 Eigenvalues --- 0.03254 0.03749 0.03932 0.04582 0.05558 Eigenvalues --- 0.05684 0.06979 0.08209 0.08861 0.12353 Eigenvalues --- 0.13019 0.16574 0.17841 0.21978 0.23574 Eigenvalues --- 0.24243 0.24306 0.25307 0.25941 0.26993 Eigenvalues --- 0.28231 0.29030 0.31911 0.32752 0.33638 Eigenvalues --- 0.35365 0.35914 0.38519 0.40190 0.44565 Eigenvalues --- 0.60381 0.91609 0.92766 Eigenvectors required to have negative eigenvalues: R24 R12 R30 R29 R5 1 -0.33797 -0.28597 -0.22397 -0.18213 -0.15956 R13 R9 D193 R25 D212 1 -0.15739 -0.14488 -0.13915 -0.13824 0.12966 RFO step: Lambda0=4.905531369D-06 Lambda=-3.77994679D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068577 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87640 0.00006 0.00000 -0.00008 -0.00008 2.87632 R2 2.81512 0.00003 0.00000 0.00003 0.00003 2.81515 R3 2.12818 -0.00001 0.00000 -0.00002 -0.00002 2.12816 R4 2.12407 0.00000 0.00000 0.00003 0.00003 2.12410 R5 5.35520 -0.00002 0.00000 0.00133 0.00133 5.35653 R6 2.81562 0.00003 0.00000 -0.00027 -0.00027 2.81535 R7 2.12402 0.00001 0.00000 0.00005 0.00006 2.12407 R8 2.12810 0.00000 0.00000 0.00003 0.00003 2.12813 R9 5.34947 0.00000 0.00000 0.00513 0.00513 5.35460 R10 2.63545 0.00029 0.00000 -0.00045 -0.00045 2.63500 R11 2.08312 0.00000 0.00000 -0.00013 -0.00013 2.08299 R12 4.09088 -0.00006 0.00000 0.00861 0.00861 4.09949 R13 5.33978 -0.00005 0.00000 0.00379 0.00379 5.34357 R14 4.57485 -0.00001 0.00000 0.00376 0.00376 4.57861 R15 2.63899 -0.00002 0.00000 0.00064 0.00065 2.63964 R16 2.07771 0.00001 0.00000 0.00001 0.00001 2.07772 R17 4.97572 0.00006 0.00000 0.00279 0.00279 4.97851 R18 4.99794 0.00003 0.00000 -0.00235 -0.00235 4.99559 R19 2.63460 0.00036 0.00000 0.00009 0.00009 2.63469 R20 2.07777 0.00001 0.00000 -0.00003 -0.00003 2.07774 R21 4.98068 0.00003 0.00000 0.00021 0.00021 4.98089 R22 4.99629 0.00002 0.00000 -0.00072 -0.00071 4.99557 R23 2.08292 0.00002 0.00000 -0.00001 -0.00001 2.08291 R24 4.10480 -0.00016 0.00000 -0.00002 -0.00002 4.10477 R25 4.58252 -0.00007 0.00000 -0.00183 -0.00183 4.58068 R26 4.56466 0.00000 0.00000 0.00060 0.00060 4.56526 R27 5.21361 0.00002 0.00000 -0.00321 -0.00321 5.21040 R28 5.08744 0.00002 0.00000 0.00146 0.00146 5.08890 R29 4.83021 -0.00004 0.00000 0.00637 0.00637 4.83658 R30 4.84062 -0.00008 0.00000 0.00008 0.00008 4.84070 R31 5.21096 0.00000 0.00000 0.00155 0.00155 5.21251 R32 4.56591 -0.00001 0.00000 0.00033 0.00033 4.56624 R33 5.08958 0.00000 0.00000 -0.00083 -0.00083 5.08874 R34 2.66473 0.00035 0.00000 -0.00019 -0.00019 2.66454 R35 2.81168 0.00004 0.00000 0.00040 0.00040 2.81209 R36 2.06451 0.00006 0.00000 0.00007 0.00007 2.06458 R37 2.81295 0.00000 0.00000 -0.00042 -0.00042 2.81253 R38 2.06489 0.00003 0.00000 -0.00015 -0.00015 2.06474 R39 2.66348 0.00010 0.00000 0.00024 0.00024 2.66373 R40 2.30642 0.00003 0.00000 0.00004 0.00004 2.30646 R41 2.66405 0.00008 0.00000 -0.00011 -0.00011 2.66394 R42 2.30654 -0.00004 0.00000 -0.00007 -0.00007 2.30647 A1 1.98099 0.00003 0.00000 0.00028 0.00028 1.98127 A2 1.90511 -0.00002 0.00000 0.00001 0.00001 1.90512 A3 1.92044 0.00001 0.00000 -0.00011 -0.00011 1.92033 A4 1.55002 0.00003 0.00000 0.00049 0.00049 1.55051 A5 1.87302 0.00003 0.00000 -0.00001 -0.00001 1.87301 A6 1.92426 -0.00005 0.00000 -0.00014 -0.00014 1.92412 A7 1.85507 0.00000 0.00000 -0.00004 -0.00004 1.85503 A8 2.71742 -0.00002 0.00000 -0.00047 -0.00047 2.71695 A9 1.42123 0.00001 0.00000 0.00006 0.00006 1.42129 A10 1.98101 0.00003 0.00000 0.00030 0.00030 1.98131 A11 1.92042 -0.00001 0.00000 -0.00018 -0.00018 1.92024 A12 1.90505 -0.00001 0.00000 0.00010 0.00010 1.90515 A13 1.55202 0.00002 0.00000 -0.00048 -0.00048 1.55154 A14 1.92423 -0.00002 0.00000 -0.00007 -0.00007 1.92416 A15 1.87296 0.00000 0.00000 0.00001 0.00001 1.87297 A16 1.85524 0.00001 0.00000 -0.00018 -0.00018 1.85506 A17 1.42289 0.00000 0.00000 -0.00111 -0.00111 1.42178 A18 2.71420 -0.00002 0.00000 0.00136 0.00136 2.71556 A19 2.08826 -0.00001 0.00000 0.00067 0.00067 2.08893 A20 2.02151 0.00003 0.00000 0.00043 0.00043 2.02194 A21 1.38679 0.00001 0.00000 -0.00034 -0.00034 1.38646 A22 2.20423 0.00003 0.00000 -0.00129 -0.00129 2.20294 A23 2.10236 -0.00002 0.00000 0.00038 0.00038 2.10274 A24 2.15850 -0.00002 0.00000 -0.00223 -0.00223 2.15627 A25 1.49192 0.00002 0.00000 -0.00091 -0.00091 1.49101 A26 1.41701 0.00000 0.00000 0.00005 0.00006 1.41706 A27 0.87284 0.00002 0.00000 -0.00053 -0.00053 0.87231 A28 2.06126 -0.00001 0.00000 0.00027 0.00027 2.06153 A29 2.10776 0.00001 0.00000 0.00001 0.00001 2.10777 A30 2.10151 0.00000 0.00000 -0.00022 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-0.00184 1.56089 D223 0.01066 -0.00001 0.00000 -0.00042 -0.00042 0.01024 D224 -3.12807 -0.00002 0.00000 -0.00028 -0.00028 -3.12835 D225 -2.05378 -0.00002 0.00000 0.00260 0.00260 -2.05117 D226 2.67734 -0.00001 0.00000 0.00403 0.00403 2.68136 D227 -0.46139 -0.00002 0.00000 0.00416 0.00416 -0.45723 D228 0.15729 0.00001 0.00000 -0.00221 -0.00220 0.15508 D229 -0.94155 0.00001 0.00000 -0.00203 -0.00203 -0.94358 D230 1.08248 0.00000 0.00000 -0.00010 -0.00010 1.08238 D231 -0.01636 0.00000 0.00000 0.00008 0.00008 -0.01628 D232 -2.06137 0.00001 0.00000 -0.00020 -0.00020 -2.06158 D233 3.12297 0.00001 0.00000 -0.00003 -0.00003 3.12294 D234 -1.08186 0.00000 0.00000 -0.00104 -0.00104 -1.08290 D235 2.06178 -0.00001 0.00000 -0.00077 -0.00077 2.06101 D236 0.01579 0.00000 0.00000 0.00028 0.00028 0.01606 D237 -3.12376 -0.00001 0.00000 0.00054 0.00054 -3.12321 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003661 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy= 5.633120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971581 0.755863 1.438231 2 6 0 -0.960421 -0.766180 1.438270 3 6 0 -1.358887 -1.363705 0.132994 4 6 0 -2.298765 -0.713579 -0.665921 5 6 0 -2.309217 0.683218 -0.665919 6 6 0 -1.379641 1.347318 0.133273 7 1 0 -1.701869 1.120072 2.214309 8 1 0 0.052714 -1.143584 1.745718 9 1 0 -1.192467 -2.448487 0.030249 10 1 0 -2.902019 -1.274398 -1.394226 11 1 0 -2.920651 1.234830 -1.394447 12 1 0 -1.228074 2.434136 0.029537 13 1 0 0.036106 1.148201 1.744948 14 1 0 -1.685813 -1.141051 2.213839 15 6 0 0.290558 0.707553 -1.099360 16 6 0 0.299932 -0.702428 -1.098726 17 6 0 1.434854 -1.129188 -0.235625 18 8 0 2.078384 0.015216 0.277338 19 6 0 1.419140 1.150404 -0.236454 20 1 0 -0.071864 1.347004 -1.907674 21 1 0 -0.052513 -1.347023 -1.907481 22 8 0 1.872094 2.232574 0.100350 23 8 0 1.902632 -2.204907 0.101554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522084 0.000000 3 C 2.519171 1.489818 0.000000 4 C 2.889313 2.494304 1.394382 0.000000 5 C 2.494392 2.889224 2.394010 1.396836 0.000000 6 C 1.489714 2.519055 2.711103 2.393908 1.394219 7 H 1.126173 2.170237 3.258629 3.466163 2.975806 8 H 2.179823 1.124010 2.154518 3.395638 3.838217 9 H 3.507001 2.206019 1.102271 2.172200 3.396962 10 H 3.983887 3.471472 2.172931 1.099482 2.171199 11 H 3.471649 3.983821 3.394786 2.171127 1.099492 12 H 2.206084 3.506877 3.801501 3.396785 2.172151 13 H 1.124027 2.179901 3.294552 3.837985 3.395442 14 H 2.170248 1.126157 2.118106 2.975140 3.465486 15 C 2.834554 3.190047 2.920526 2.985310 2.635772 16 C 3.190534 2.833532 2.169355 2.634515 2.985799 17 C 3.485131 2.944662 2.827696 3.781242 4.181869 18 O 3.346419 3.345546 3.706358 4.536553 4.537290 19 C 2.945467 3.484294 3.764926 4.181111 3.781976 20 H 3.514828 4.055912 3.628870 3.278268 2.643542 21 H 4.057167 3.515071 2.422896 2.643553 3.279644 22 O 3.472332 4.336553 4.834618 5.163628 4.524493 23 O 4.337507 3.471860 3.368399 4.523805 5.164295 6 7 8 9 10 6 C 0.000000 7 H 2.118061 0.000000 8 H 3.294877 2.902116 0.000000 9 H 3.801813 4.214762 2.489192 0.000000 10 H 3.394743 4.493926 4.313560 2.515985 0.000000 11 H 2.172853 3.810737 4.935422 4.310824 2.509298 12 H 1.102228 2.593159 4.169625 4.882752 4.310732 13 H 2.154410 1.800457 2.291845 4.169621 4.935177 14 H 3.257986 2.261180 1.800450 2.592459 3.809865 15 C 2.172153 3.888488 3.402609 3.665510 3.769300 16 C 2.922370 4.278424 2.889048 2.559406 3.266031 17 C 3.767034 4.571693 2.415831 2.951957 4.491314 18 O 3.708529 4.388950 2.757227 4.102360 5.409403 19 C 2.829955 3.968357 3.325434 4.454619 5.088468 20 H 2.423994 4.438373 4.423327 4.406478 3.891677 21 H 3.631173 5.078985 3.660372 2.503501 2.896272 22 O 3.370244 4.298802 4.173227 5.595425 6.109400 23 O 4.836592 5.339630 2.692931 3.105487 5.117408 11 12 13 14 15 11 H 0.000000 12 H 2.516124 0.000000 13 H 4.313434 2.488858 0.000000 14 H 4.493258 4.214577 2.902677 0.000000 15 C 3.267562 2.561590 2.889464 4.277928 0.000000 16 C 3.769957 3.666853 3.403074 3.886986 1.410012 17 C 5.089388 4.456318 3.326509 3.967187 2.330035 18 O 5.410423 4.104296 2.758340 4.388186 2.360286 19 C 4.492422 2.954058 2.416349 4.571152 1.488092 20 H 2.896821 2.504290 3.659621 5.077609 1.092529 21 H 3.892992 4.408077 4.424278 4.437947 2.234287 22 O 5.118624 3.107521 2.692846 5.339184 2.503248 23 O 6.110145 5.597073 4.174685 4.297729 3.538841 16 17 18 19 20 16 C 0.000000 17 C 1.488326 0.000000 18 O 2.360394 1.409583 0.000000 19 C 2.330048 2.279646 1.409694 0.000000 20 H 2.234457 3.346262 3.342379 2.248270 0.000000 21 H 1.092613 2.248291 3.342133 3.345928 2.694097 22 O 3.538886 3.406685 2.233955 1.220532 2.931786 23 O 2.503350 1.220524 2.233996 3.406777 4.533398 21 22 23 21 H 0.000000 22 O 4.533102 0.000000 23 O 2.931685 4.437587 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 -0.966536 0.761060 1.438939 2 6 0 -0.965098 -0.761024 1.438908 3 6 0 -1.369046 -1.355933 0.134122 4 6 0 -2.305776 -0.699780 -0.663562 5 6 0 -2.307305 0.697054 -0.663496 6 6 0 -1.372482 1.355167 0.134527 7 1 0 -1.693486 1.129892 2.215966 8 1 0 0.045998 -1.144905 1.745043 9 1 0 -1.209691 -2.441751 0.031125 10 1 0 -2.913534 -1.256702 -1.391113 11 1 0 -2.916137 1.252594 -1.391220 12 1 0 -1.214109 2.440999 0.030636 13 1 0 0.044029 1.146939 1.744378 14 1 0 -1.691875 -1.131287 2.215393 15 6 0 0.292014 0.704801 -1.100271 16 6 0 0.292382 -0.705211 -1.099700 17 6 0 1.425660 -1.139250 -0.238071 18 8 0 2.077145 0.000997 0.274107 19 6 0 1.424507 1.140396 -0.238797 20 1 0 -0.067352 1.346590 -1.908096 21 1 0 -0.065210 -1.347505 -1.908025 22 8 0 1.884797 2.219635 0.097465 23 8 0 1.886989 -2.217951 0.098468 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200278 0.8808645 0.6754242 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.5590153928 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=899243. SCF Done: E(RAM1) = -0.504197277068E-01 A.U. after 13 cycles Convg = 0.2635D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 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 0.000000718 -0.000002609 -0.000011797 2 6 0.000012184 0.000003060 -0.000019767 3 6 -0.000175280 -0.000018117 0.000083247 4 6 0.000031869 -0.000056033 0.000037237 5 6 0.000021927 0.000031412 0.000012178 6 6 -0.000033019 -0.000006255 0.000003458 7 1 0.000001238 0.000002139 -0.000002515 8 1 -0.000000156 -0.000004707 0.000005835 9 1 0.000013156 0.000009410 -0.000008457 10 1 0.000000580 0.000004238 -0.000006557 11 1 0.000003607 0.000002499 -0.000001521 12 1 -0.000005308 0.000002088 0.000004875 13 1 -0.000002778 -0.000001828 0.000001805 14 1 -0.000002564 0.000000284 0.000000232 15 6 0.000017940 -0.000043627 -0.000013361 16 6 0.000139494 0.000064397 -0.000085439 17 6 -0.000024053 0.000019161 -0.000017106 18 8 0.000005654 -0.000002060 -0.000001335 19 6 -0.000005125 -0.000008943 0.000007612 20 1 -0.000002238 0.000002043 -0.000002200 21 1 -0.000004917 0.000000654 0.000009929 22 8 0.000002581 0.000006056 0.000000758 23 8 0.000004488 -0.000003262 0.000002888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175280 RMS 0.000034580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039013 RMS 0.000005532 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. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02405 0.00078 0.00105 0.00253 0.00290 Eigenvalues --- 0.00306 0.00379 0.00387 0.00584 0.00698 Eigenvalues --- 0.00748 0.00808 0.00882 0.00910 0.01003 Eigenvalues --- 0.01085 0.01119 0.01191 0.01354 0.01454 Eigenvalues --- 0.01505 0.01564 0.01632 0.01817 0.01961 Eigenvalues --- 0.02093 0.02370 0.02745 0.03060 0.03177 Eigenvalues --- 0.03255 0.03749 0.03932 0.04583 0.05559 Eigenvalues --- 0.05684 0.06979 0.08209 0.08860 0.12352 Eigenvalues --- 0.13018 0.16573 0.17841 0.21978 0.23574 Eigenvalues --- 0.24243 0.24306 0.25306 0.25941 0.26993 Eigenvalues --- 0.28231 0.29028 0.31909 0.32752 0.33636 Eigenvalues --- 0.35365 0.35914 0.38518 0.40177 0.44566 Eigenvalues --- 0.60373 0.91610 0.92765 Eigenvectors required to have negative eigenvalues: R24 R12 R30 R29 R13 1 -0.31788 -0.30741 -0.20890 -0.19573 -0.16766 R9 R5 D193 D227 R14 1 -0.15546 -0.15377 -0.13358 -0.13022 -0.12875 RFO step: Lambda0=2.062756426D-07 Lambda=-3.99809137D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027913 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87632 0.00000 0.00000 -0.00001 -0.00001 2.87631 R2 2.81515 -0.00001 0.00000 0.00008 0.00008 2.81523 R3 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R4 2.12410 0.00000 0.00000 -0.00001 -0.00001 2.12409 R5 5.35653 0.00000 0.00000 -0.00113 -0.00113 5.35540 R6 2.81535 -0.00001 0.00000 -0.00010 -0.00010 2.81525 R7 2.12407 0.00000 0.00000 0.00002 0.00002 2.12409 R8 2.12813 0.00000 0.00000 0.00002 0.00002 2.12814 R9 5.35460 0.00001 0.00000 0.00051 0.00051 5.35511 R10 2.63500 -0.00004 0.00000 0.00005 0.00005 2.63505 R11 2.08299 -0.00001 0.00000 -0.00004 -0.00004 2.08295 R12 4.09949 0.00004 0.00000 0.00165 0.00165 4.10113 R13 5.34357 0.00002 0.00000 0.00170 0.00170 5.34527 R14 4.57861 0.00002 0.00000 0.00089 0.00089 4.57950 R15 2.63964 0.00002 0.00000 -0.00015 -0.00015 2.63949 R16 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R17 4.97851 0.00001 0.00000 0.00102 0.00102 4.97953 R18 4.99559 0.00000 0.00000 0.00055 0.00055 4.99614 R19 2.63469 -0.00002 0.00000 0.00031 0.00031 2.63500 R20 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R21 4.98089 0.00000 0.00000 -0.00122 -0.00122 4.97967 R22 4.99557 0.00000 0.00000 0.00050 0.00050 4.99607 R23 2.08291 0.00000 0.00000 0.00002 0.00002 2.08293 R24 4.10477 0.00001 0.00000 -0.00306 -0.00306 4.10171 R25 4.58068 0.00001 0.00000 -0.00071 -0.00071 4.57998 R26 4.56526 0.00000 0.00000 0.00085 0.00085 4.56611 R27 5.21040 0.00000 0.00000 0.00176 0.00176 5.21216 R28 5.08890 0.00000 0.00000 0.00020 0.00020 5.08910 R29 4.83658 0.00002 0.00000 0.00121 0.00121 4.83779 R30 4.84070 0.00001 0.00000 -0.00263 -0.00263 4.83807 R31 5.21251 0.00000 0.00000 -0.00074 -0.00074 5.21177 R32 4.56624 0.00000 0.00000 -0.00016 -0.00016 4.56608 R33 5.08874 0.00000 0.00000 0.00041 0.00041 5.08915 R34 2.66454 -0.00002 0.00000 0.00022 0.00022 2.66476 R35 2.81209 0.00000 0.00000 0.00015 0.00015 2.81223 R36 2.06458 0.00000 0.00000 0.00009 0.00009 2.06467 R37 2.81253 -0.00002 0.00000 -0.00024 -0.00024 2.81229 R38 2.06474 -0.00001 0.00000 -0.00006 -0.00006 2.06468 R39 2.66373 -0.00001 0.00000 0.00009 0.00009 2.66381 R40 2.30646 0.00001 0.00000 0.00002 0.00002 2.30648 R41 2.66394 -0.00001 0.00000 -0.00010 -0.00010 2.66383 R42 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 A1 1.98127 0.00000 0.00000 -0.00002 -0.00002 1.98125 A2 1.90512 0.00000 0.00000 0.00003 0.00003 1.90515 A3 1.92033 0.00000 0.00000 -0.00003 -0.00003 1.92029 A4 1.55051 0.00000 0.00000 0.00050 0.00050 1.55101 A5 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A6 1.92412 0.00000 0.00000 0.00004 0.00004 1.92417 A7 1.85503 0.00000 0.00000 -0.00001 -0.00001 1.85502 A8 2.71695 0.00000 0.00000 -0.00077 -0.00077 2.71618 A9 1.42129 0.00000 0.00000 0.00036 0.00036 1.42166 A10 1.98131 0.00000 0.00000 -0.00005 -0.00005 1.98125 A11 1.92024 0.00000 0.00000 0.00008 0.00008 1.92031 A12 1.90515 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-2.05117 0.00001 0.00000 0.00056 0.00056 -2.05062 D226 2.68136 0.00000 0.00000 0.00014 0.00014 2.68151 D227 -0.45723 0.00001 0.00000 0.00008 0.00008 -0.45715 D228 0.15508 -0.00001 0.00000 0.00018 0.00018 0.15527 D229 -0.94358 -0.00001 0.00000 0.00004 0.00004 -0.94354 D230 1.08238 0.00000 0.00000 0.00027 0.00027 1.08265 D231 -0.01628 0.00000 0.00000 0.00012 0.00012 -0.01616 D232 -2.06158 0.00000 0.00000 0.00032 0.00032 -2.06126 D233 3.12294 0.00000 0.00000 0.00017 0.00017 3.12312 D234 -1.08290 0.00000 0.00000 0.00032 0.00032 -1.08259 D235 2.06101 0.00000 0.00000 0.00030 0.00030 2.06131 D236 0.01606 0.00000 0.00000 0.00005 0.00005 0.01611 D237 -3.12321 0.00000 0.00000 0.00003 0.00003 -3.12318 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001842 0.001800 NO RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-9.676538D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971350 0.755559 1.438100 2 6 0 -0.960686 -0.766483 1.438396 3 6 0 -1.359504 -1.364004 0.133286 4 6 0 -2.299143 -0.713641 -0.665761 5 6 0 -2.308982 0.683083 -0.666011 6 6 0 -1.378666 1.346920 0.132822 7 1 0 -1.701849 1.120160 2.213787 8 1 0 0.052344 -1.144249 1.745776 9 1 0 -1.192953 -2.448717 0.030283 10 1 0 -2.902703 -1.274357 -1.393896 11 1 0 -2.920369 1.234959 -1.394373 12 1 0 -1.227204 2.433781 0.029251 13 1 0 0.036333 1.147581 1.745210 14 1 0 -1.686104 -1.140977 2.214136 15 6 0 0.290188 0.707837 -1.099130 16 6 0 0.300078 -0.702256 -1.098686 17 6 0 1.435034 -1.128763 -0.235723 18 8 0 2.078458 0.015767 0.277217 19 6 0 1.418943 1.150817 -0.236384 20 1 0 -0.071520 1.346960 -1.908085 21 1 0 -0.052493 -1.346861 -1.907333 22 8 0 1.871718 2.233096 0.100338 23 8 0 1.903064 -2.204353 0.101557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522079 0.000000 3 C 2.519077 1.489765 0.000000 4 C 2.889258 2.494340 1.394407 0.000000 5 C 2.494353 2.889233 2.393940 1.396758 0.000000 6 C 1.489753 2.519067 2.710992 2.393934 1.394382 7 H 1.126168 2.170248 3.258337 3.465745 2.975380 8 H 2.179881 1.124019 2.154467 3.395648 3.838192 9 H 3.506914 2.206047 1.102248 2.172240 3.396840 10 H 3.983829 3.471490 2.172967 1.099486 2.171151 11 H 3.471513 3.983805 3.394798 2.171137 1.099488 12 H 2.206071 3.506909 3.801513 3.396816 2.172228 13 H 1.124021 2.179867 3.294650 3.838147 3.395622 14 H 2.170243 1.126165 2.118099 2.975271 3.465605 15 C 2.833954 3.190195 2.921106 2.985472 2.635127 16 C 3.190147 2.833803 2.170226 2.635053 2.985560 17 C 3.484686 2.945063 2.828594 3.781711 4.181577 18 O 3.346083 3.346139 3.707299 4.537029 4.537027 19 C 2.945103 3.484762 3.765733 4.181474 3.781637 20 H 3.515168 4.056623 3.629797 3.278986 2.643807 21 H 4.056648 3.515047 2.423365 2.643842 3.279222 22 O 3.472141 4.337094 4.835391 5.163937 4.524167 23 O 4.337013 3.472129 3.369205 4.524328 5.164085 6 7 8 9 10 6 C 0.000000 7 H 2.118085 0.000000 8 H 3.294743 2.902374 0.000000 9 H 3.801561 4.214683 2.489039 0.000000 10 H 3.394798 4.493456 4.313557 2.516079 0.000000 11 H 2.172949 3.810091 4.935401 4.310810 2.509379 12 H 1.102241 2.592892 4.169652 4.882619 4.310793 13 H 2.154473 1.800443 2.291885 4.169590 4.935353 14 H 3.258223 2.261193 1.800436 2.592796 3.809961 15 C 2.170532 3.887628 3.402982 3.665941 3.769687 16 C 2.921287 4.278013 2.889238 2.560047 3.266842 17 C 3.765865 4.571410 2.416280 2.952855 4.492051 18 O 3.707360 4.388702 2.758159 4.103265 5.410083 19 C 2.828672 3.967824 3.326241 4.455307 5.089001 20 H 2.423620 4.438383 4.424044 4.407046 3.892466 21 H 3.630072 5.078406 3.660225 2.503815 2.896993 22 O 3.369178 4.298335 4.174212 5.596114 6.109833 23 O 4.835522 5.339411 2.693036 3.106463 5.118268 11 12 13 14 15 11 H 0.000000 12 H 2.516085 0.000000 13 H 4.313549 2.489047 0.000000 14 H 4.493308 4.214642 2.902443 0.000000 15 C 3.266911 2.560197 2.889306 4.278034 0.000000 16 C 3.769816 3.666001 3.402823 3.887439 1.410128 17 C 5.089124 4.455272 3.325988 3.967802 2.330074 18 O 5.410075 4.103131 2.757948 4.388808 2.360339 19 C 4.491953 2.952737 2.416265 4.571508 1.488169 20 H 2.896962 2.504008 3.660321 5.078328 1.092574 21 H 3.892767 4.407217 4.423935 4.438195 2.234370 22 O 5.118060 3.106228 2.693063 5.339533 2.503272 23 O 6.110006 5.596079 4.173936 4.298358 3.538908 16 17 18 19 20 16 C 0.000000 17 C 1.488200 0.000000 18 O 2.360360 1.409628 0.000000 19 C 2.330086 2.279637 1.409640 0.000000 20 H 2.234390 3.345998 3.342158 2.248229 0.000000 21 H 1.092581 2.248240 3.342150 3.345981 2.693889 22 O 3.538926 3.406717 2.233959 1.220539 2.931752 23 O 2.503286 1.220534 2.233955 3.406721 4.533152 21 22 23 21 H 0.000000 22 O 4.533147 0.000000 23 O 2.931746 4.437560 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 -0.965853 0.760924 1.438971 2 6 0 -0.965847 -0.761155 1.438866 3 6 0 -1.370507 -1.355525 0.134115 4 6 0 -2.306588 -0.698387 -0.663563 5 6 0 -2.306646 0.698372 -0.663445 6 6 0 -1.370685 1.355467 0.134366 7 1 0 -1.692788 1.130428 2.215686 8 1 0 0.044904 -1.146086 1.744853 9 1 0 -1.211688 -2.441351 0.030623 10 1 0 -2.914990 -1.254671 -1.391068 11 1 0 -2.915084 1.254707 -1.390883 12 1 0 -1.211748 2.441268 0.030878 13 1 0 0.044943 1.145799 1.744891 14 1 0 -1.692878 -1.130765 2.215438 15 6 0 0.292078 0.705039 -1.099883 16 6 0 0.292093 -0.705089 -1.099811 17 6 0 1.425136 -1.139761 -0.238409 18 8 0 2.077214 0.000100 0.273998 19 6 0 1.425008 1.139876 -0.238470 20 1 0 -0.066179 1.346892 -1.908212 21 1 0 -0.066017 -1.346997 -1.908170 22 8 0 1.885782 2.218868 0.097948 23 8 0 1.886053 -2.218691 0.097997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200745 0.8808698 0.6754239 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.5607772490 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=899243. SCF Done: E(RAM1) = -0.504198469243E-01 A.U. after 12 cycles Convg = 0.5934D-08 -V/T = 0.9989 Calling FoFJK, ICntrl= 2127 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 0.000002502 0.000001097 0.000003899 2 6 0.000003764 -0.000001824 0.000002098 3 6 -0.000013075 0.000007438 -0.000007868 4 6 0.000010454 0.000001694 0.000008945 5 6 0.000000765 -0.000007277 0.000000801 6 6 0.000013507 -0.000009742 -0.000020209 7 1 -0.000000141 -0.000000828 -0.000000564 8 1 0.000000498 0.000001587 -0.000000349 9 1 0.000000801 -0.000000463 -0.000001596 10 1 0.000000066 0.000001578 -0.000000173 11 1 0.000000068 -0.000000425 0.000000029 12 1 -0.000004363 0.000004635 0.000004198 13 1 -0.000000765 0.000000966 -0.000001202 14 1 -0.000001427 0.000000322 -0.000000651 15 6 -0.000017386 -0.000005562 0.000011002 16 6 -0.000002277 0.000008014 0.000001408 17 6 -0.000001467 -0.000000647 -0.000001412 18 8 -0.000000710 0.000001182 0.000000055 19 6 0.000008546 0.000005137 0.000000849 20 1 -0.000000739 0.000000758 0.000001564 21 1 0.000002857 -0.000001296 -0.000001104 22 8 -0.000001717 -0.000004306 -0.000000835 23 8 0.000000239 -0.000002036 0.000001116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020209 RMS 0.000005401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007903 RMS 0.000001052 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02361 0.00080 0.00107 0.00253 0.00294 Eigenvalues --- 0.00310 0.00369 0.00377 0.00585 0.00698 Eigenvalues --- 0.00742 0.00810 0.00882 0.00912 0.01000 Eigenvalues --- 0.01082 0.01124 0.01182 0.01353 0.01454 Eigenvalues --- 0.01504 0.01564 0.01622 0.01813 0.01961 Eigenvalues --- 0.02094 0.02370 0.02745 0.03059 0.03177 Eigenvalues --- 0.03253 0.03748 0.03931 0.04582 0.05558 Eigenvalues --- 0.05684 0.06979 0.08209 0.08860 0.12351 Eigenvalues --- 0.13015 0.16572 0.17841 0.21978 0.23574 Eigenvalues --- 0.24242 0.24306 0.25306 0.25941 0.26993 Eigenvalues --- 0.28230 0.29025 0.31905 0.32752 0.33635 Eigenvalues --- 0.35365 0.35914 0.38518 0.40171 0.44565 Eigenvalues --- 0.60375 0.91610 0.92765 Eigenvectors required to have negative eigenvalues: R24 R12 R30 R29 R13 1 -0.32087 -0.30227 -0.20950 -0.18962 -0.16009 R5 R9 D193 D227 R25 1 -0.15512 -0.15380 -0.13592 -0.12989 -0.12876 RFO step: Lambda0=1.005685707D-09 Lambda=-1.00979188D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003743 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 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R2 2.81523 0.00000 0.00000 0.00002 0.00002 2.81524 R3 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R4 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R5 5.35540 0.00000 0.00000 -0.00022 -0.00022 5.35517 R6 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R7 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R8 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R9 5.35511 0.00000 0.00000 0.00008 0.00008 5.35519 R10 2.63505 -0.00001 0.00000 -0.00006 -0.00006 2.63499 R11 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R12 4.10113 0.00000 0.00000 0.00032 0.00032 4.10146 R13 5.34527 0.00000 0.00000 0.00021 0.00021 5.34548 R14 4.57950 0.00000 0.00000 0.00018 0.00018 4.57967 R15 2.63949 -0.00001 0.00000 0.00000 0.00000 2.63949 R16 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R17 4.97953 0.00000 0.00000 0.00008 0.00008 4.97961 R18 4.99614 0.00000 0.00000 -0.00006 -0.00006 4.99608 R19 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R20 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R21 4.97967 0.00000 0.00000 -0.00007 -0.00007 4.97959 R22 4.99607 0.00000 0.00000 -0.00004 -0.00004 4.99604 R23 2.08293 0.00000 0.00000 0.00001 0.00001 2.08295 R24 4.10171 0.00000 0.00000 -0.00026 -0.00026 4.10145 R25 4.57998 0.00000 0.00000 -0.00029 -0.00029 4.57969 R26 4.56611 0.00000 0.00000 -0.00002 -0.00002 4.56609 R27 5.21216 0.00000 0.00000 -0.00003 -0.00003 5.21213 R28 5.08910 0.00000 0.00000 -0.00002 -0.00002 5.08908 R29 4.83779 0.00000 0.00000 0.00026 0.00026 4.83805 R30 4.83807 0.00000 0.00000 0.00000 0.00000 4.83807 R31 5.21177 0.00000 0.00000 0.00012 0.00012 5.21188 R32 4.56608 0.00000 0.00000 -0.00007 -0.00007 4.56601 R33 5.08915 0.00000 0.00000 -0.00002 -0.00002 5.08913 R34 2.66476 0.00000 0.00000 -0.00003 -0.00003 2.66473 R35 2.81223 0.00000 0.00000 0.00004 0.00004 2.81227 R36 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R37 2.81229 0.00000 0.00000 -0.00002 -0.00002 2.81227 R38 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R39 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 R40 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R41 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R42 2.30648 0.00000 0.00000 -0.00001 -0.00001 2.30648 A1 1.98125 0.00000 0.00000 0.00000 0.00000 1.98126 A2 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A3 1.92029 0.00000 0.00000 0.00001 0.00001 1.92031 A4 1.55101 0.00000 0.00000 0.00004 0.00004 1.55106 A5 1.87300 0.00000 0.00000 -0.00001 -0.00001 1.87299 A6 1.92417 0.00000 0.00000 0.00000 0.00000 1.92416 A7 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A8 2.71618 0.00000 0.00000 -0.00004 -0.00004 2.71615 A9 1.42166 0.00000 0.00000 -0.00001 -0.00001 1.42165 A10 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A11 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A12 1.90514 0.00000 0.00000 -0.00001 -0.00001 1.90513 A13 1.55107 0.00000 0.00000 -0.00005 -0.00005 1.55102 A14 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A15 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A16 1.85502 0.00000 0.00000 0.00002 0.00002 1.85503 A17 1.42172 0.00000 0.00000 -0.00004 -0.00004 1.42168 A18 2.71608 0.00000 0.00000 0.00008 0.00008 2.71616 A19 2.08902 0.00000 0.00000 0.00004 0.00004 2.08906 A20 2.02208 0.00000 0.00000 0.00002 0.00002 2.02209 A21 1.38620 0.00000 0.00000 -0.00005 -0.00005 1.38615 A22 2.20243 0.00000 0.00000 -0.00011 -0.00011 2.20232 A23 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A24 2.15580 0.00000 0.00000 -0.00009 -0.00009 2.15571 A25 1.49108 0.00000 0.00000 -0.00004 -0.00004 1.49104 A26 1.41697 0.00000 0.00000 0.00001 0.00001 1.41698 A27 0.87202 0.00000 0.00000 -0.00005 -0.00005 0.87197 A28 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A29 2.10778 0.00000 0.00000 0.00001 0.00001 2.10779 A30 2.10132 0.00000 0.00000 -0.00003 -0.00003 2.10129 A31 1.57339 0.00000 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-0.00986 0.00000 0.00000 -0.00007 -0.00007 -0.00993 D209 3.12882 0.00000 0.00000 -0.00007 -0.00007 3.12875 D210 2.05065 0.00000 0.00000 -0.00001 -0.00001 2.05064 D211 -2.68162 0.00000 0.00000 0.00004 0.00004 -2.68158 D212 0.45706 0.00000 0.00000 0.00004 0.00004 0.45710 D213 0.02710 0.00000 0.00000 -0.00002 -0.00002 0.02708 D214 -1.52396 0.00000 0.00000 -0.00001 -0.00001 -1.52398 D215 1.62056 0.00000 0.00000 -0.00002 -0.00002 1.62054 D216 -0.27460 0.00000 0.00000 -0.00010 -0.00010 -0.27470 D217 -1.82567 0.00000 0.00000 -0.00009 -0.00009 -1.82575 D218 1.31886 0.00000 0.00000 -0.00010 -0.00010 1.31876 D219 -0.79528 0.00000 0.00000 -0.00001 -0.00001 -0.79529 D220 -2.34634 0.00000 0.00000 0.00000 0.00000 -2.34634 D221 0.79818 0.00000 0.00000 -0.00001 -0.00001 0.79817 D222 1.56105 0.00000 0.00000 -0.00009 -0.00009 1.56096 D223 0.00999 0.00000 0.00000 -0.00008 -0.00008 0.00991 D224 -3.12867 0.00000 0.00000 -0.00009 -0.00009 -3.12876 D225 -2.05062 0.00000 0.00000 0.00004 0.00004 -2.05058 D226 2.68151 0.00000 0.00000 0.00005 0.00005 2.68156 D227 -0.45715 0.00000 0.00000 0.00004 0.00004 -0.45711 D228 0.15527 0.00000 0.00000 -0.00009 -0.00009 0.15518 D229 -0.94354 0.00000 0.00000 -0.00002 -0.00002 -0.94356 D230 1.08265 0.00000 0.00000 -0.00003 -0.00003 1.08262 D231 -0.01616 0.00000 0.00000 0.00004 0.00004 -0.01612 D232 -2.06126 0.00000 0.00000 -0.00002 -0.00002 -2.06128 D233 3.12312 0.00000 0.00000 0.00005 0.00005 3.12317 D234 -1.08259 0.00000 0.00000 0.00002 0.00002 -1.08257 D235 2.06131 0.00000 0.00000 0.00002 0.00002 2.06133 D236 0.01611 0.00000 0.00000 0.00002 0.00002 0.01613 D237 -3.12318 0.00000 0.00000 0.00002 0.00002 -3.12316 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-4.546118D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4898 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1262 -DE/DX = 0.0 ! ! R4 R(1,13) 1.124 -DE/DX = 0.0 ! ! R5 R(1,15) 2.834 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4898 -DE/DX = 0.0 ! ! R7 R(2,8) 1.124 -DE/DX = 0.0 ! ! R8 R(2,14) 1.1262 -DE/DX = 0.0 ! ! R9 R(2,16) 2.8338 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R11 R(3,9) 1.1022 -DE/DX = 0.0 ! ! R12 R(3,16) 2.1702 -DE/DX = 0.0 ! ! R13 R(3,17) 2.8286 -DE/DX = 0.0 ! ! R14 R(3,21) 2.4234 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R16 R(4,10) 1.0995 -DE/DX = 0.0 ! ! R17 R(4,16) 2.6351 -DE/DX = 0.0 ! ! R18 R(4,21) 2.6438 -DE/DX = 0.0 ! ! R19 R(5,6) 1.3944 -DE/DX = 0.0 ! ! R20 R(5,11) 1.0995 -DE/DX = 0.0 ! ! R21 R(5,15) 2.6351 -DE/DX = 0.0 ! ! R22 R(5,20) 2.6438 -DE/DX = 0.0 ! ! R23 R(6,12) 1.1022 -DE/DX = 0.0 ! ! R24 R(6,15) 2.1705 -DE/DX = 0.0 ! ! R25 R(6,20) 2.4236 -DE/DX = 0.0 ! ! R26 R(8,17) 2.4163 -DE/DX = 0.0 ! ! R27 R(8,18) 2.7582 -DE/DX = 0.0 ! ! R28 R(8,23) 2.693 -DE/DX = 0.0 ! ! R29 R(9,16) 2.56 -DE/DX = 0.0 ! ! R30 R(12,15) 2.5602 -DE/DX = 0.0 ! ! R31 R(13,18) 2.7579 -DE/DX = 0.0 ! ! R32 R(13,19) 2.4163 -DE/DX = 0.0 ! ! R33 R(13,22) 2.6931 -DE/DX = 0.0 ! ! R34 R(15,16) 1.4101 -DE/DX = 0.0 ! ! R35 R(15,19) 1.4882 -DE/DX = 0.0 ! ! R36 R(15,20) 1.0926 -DE/DX = 0.0 ! ! R37 R(16,17) 1.4882 -DE/DX = 0.0 ! ! R38 R(16,21) 1.0926 -DE/DX = 0.0 ! ! R39 R(17,18) 1.4096 -DE/DX = 0.0 ! ! R40 R(17,23) 1.2205 -DE/DX = 0.0 ! ! R41 R(18,19) 1.4096 -DE/DX = 0.0 ! ! R42 R(19,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5174 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.157 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.0247 -DE/DX = 0.0 ! ! A4 A(2,1,15) 88.8664 -DE/DX = 0.0 ! ! A5 A(6,1,7) 107.3151 -DE/DX = 0.0 ! ! A6 A(6,1,13) 110.2465 -DE/DX = 0.0 ! ! A7 A(7,1,13) 106.2849 -DE/DX = 0.0 ! ! A8 A(7,1,15) 155.6259 -DE/DX = 0.0 ! ! A9 A(13,1,15) 81.4549 -DE/DX = 0.0 ! ! A10 A(1,2,3) 113.5175 -DE/DX = 0.0 ! ! A11 A(1,2,8) 110.0258 -DE/DX = 0.0 ! ! A12 A(1,2,14) 109.1567 -DE/DX = 0.0 ! ! A13 A(1,2,16) 88.87 -DE/DX = 0.0 ! ! A14 A(3,2,8) 110.2454 -DE/DX = 0.0 ! ! A15 A(3,2,14) 107.3156 -DE/DX = 0.0 ! ! A16 A(8,2,14) 106.2847 -DE/DX = 0.0 ! ! A17 A(8,2,16) 81.4587 -DE/DX = 0.0 ! ! A18 A(14,2,16) 155.6198 -DE/DX = 0.0 ! ! A19 A(2,3,4) 119.692 -DE/DX = 0.0 ! ! A20 A(2,3,9) 115.8565 -DE/DX = 0.0 ! ! A21 A(2,3,17) 79.4233 -DE/DX = 0.0 ! ! A22 A(2,3,21) 126.1902 -DE/DX = 0.0 ! ! A23 A(4,3,9) 120.4816 -DE/DX = 0.0 ! ! A24 A(4,3,17) 123.5183 -DE/DX = 0.0 ! ! A25 A(9,3,17) 85.4327 -DE/DX = 0.0 ! ! A26 A(9,3,21) 81.1863 -DE/DX = 0.0 ! ! A27 A(17,3,21) 49.9629 -DE/DX = 0.0 ! ! A28 A(3,4,5) 118.1152 -DE/DX = 0.0 ! ! A29 A(3,4,10) 120.7671 -DE/DX = 0.0 ! ! A30 A(5,4,10) 120.3966 -DE/DX = 0.0 ! ! A31 A(5,4,16) 90.1489 -DE/DX = 0.0 ! ! A32 A(5,4,21) 104.2057 -DE/DX = 0.0 ! ! A33 A(10,4,16) 115.7778 -DE/DX = 0.0 ! ! A34 A(10,4,21) 91.9103 -DE/DX = 0.0 ! ! A35 A(4,5,6) 118.1165 -DE/DX = 0.0 ! ! A36 A(4,5,11) 120.3952 -DE/DX = 0.0 ! ! A37 A(4,5,15) 90.1418 -DE/DX = 0.0 ! ! A38 A(4,5,20) 104.195 -DE/DX = 0.0 ! ! A39 A(6,5,11) 120.7674 -DE/DX = 0.0 ! ! A40 A(11,5,15) 115.7776 -DE/DX = 0.0 ! ! A41 A(11,5,20) 91.9103 -DE/DX = 0.0 ! ! A42 A(1,6,5) 119.6954 -DE/DX = 0.0 ! ! A43 A(1,6,12) 115.8599 -DE/DX = 0.0 ! ! A44 A(1,6,20) 126.1826 -DE/DX = 0.0 ! ! A45 A(5,6,12) 120.4832 -DE/DX = 0.0 ! ! A46 A(12,6,20) 81.1844 -DE/DX = 0.0 ! ! A47 A(2,8,17) 106.8174 -DE/DX = 0.0 ! ! A48 A(2,8,18) 112.0305 -DE/DX = 0.0 ! ! A49 A(2,8,23) 125.7819 -DE/DX = 0.0 ! ! A50 A(18,8,23) 48.3676 -DE/DX = 0.0 ! ! A51 A(1,13,18) 112.04 -DE/DX = 0.0 ! ! A52 A(1,13,19) 106.8208 -DE/DX = 0.0 ! ! A53 A(1,13,22) 125.7807 -DE/DX = 0.0 ! ! A54 A(18,13,22) 48.3696 -DE/DX = 0.0 ! ! A55 A(1,15,5) 54.1211 -DE/DX = 0.0 ! ! A56 A(1,15,12) 47.9499 -DE/DX = 0.0 ! ! A57 A(1,15,16) 91.1276 -DE/DX = 0.0 ! ! A58 A(1,15,19) 79.2568 -DE/DX = 0.0 ! ! A59 A(1,15,20) 120.3756 -DE/DX = 0.0 ! ! A60 A(5,15,12) 49.405 -DE/DX = 0.0 ! ! A61 A(5,15,16) 89.8552 -DE/DX = 0.0 ! ! A62 A(5,15,19) 130.9685 -DE/DX = 0.0 ! ! A63 A(6,15,16) 107.4361 -DE/DX = 0.0 ! ! A64 A(6,15,19) 99.5835 -DE/DX = 0.0 ! ! A65 A(12,15,16) 132.699 -DE/DX = 0.0 ! ! A66 A(12,15,19) 89.6195 -DE/DX = 0.0 ! ! A67 A(12,15,20) 74.6782 -DE/DX = 0.0 ! ! A68 A(16,15,19) 106.9872 -DE/DX = 0.0 ! ! A69 A(16,15,20) 125.9805 -DE/DX = 0.0 ! ! A70 A(19,15,20) 120.4125 -DE/DX = 0.0 ! ! A71 A(2,16,4) 54.1234 -DE/DX = 0.0 ! ! A72 A(2,16,9) 47.9522 -DE/DX = 0.0 ! ! A73 A(2,16,15) 91.136 -DE/DX = 0.0 ! ! A74 A(2,16,17) 79.2601 -DE/DX = 0.0 ! ! A75 A(2,16,21) 120.3771 -DE/DX = 0.0 ! ! A76 A(3,16,15) 107.4414 -DE/DX = 0.0 ! ! A77 A(4,16,9) 49.4075 -DE/DX = 0.0 ! ! A78 A(4,16,15) 89.8541 -DE/DX = 0.0 ! ! A79 A(4,16,17) 130.9772 -DE/DX = 0.0 ! ! A80 A(9,16,15) 132.7055 -DE/DX = 0.0 ! ! A81 A(9,16,17) 89.6298 -DE/DX = 0.0 ! ! A82 A(9,16,21) 74.6751 -DE/DX = 0.0 ! ! A83 A(15,16,17) 106.9847 -DE/DX = 0.0 ! ! A84 A(15,16,21) 125.9779 -DE/DX = 0.0 ! ! A85 A(17,16,21) 120.4105 -DE/DX = 0.0 ! ! A86 A(3,17,8) 47.7114 -DE/DX = 0.0 ! ! A87 A(3,17,18) 118.0997 -DE/DX = 0.0 ! ! A88 A(3,17,23) 105.6349 -DE/DX = 0.0 ! ! A89 A(8,17,16) 92.3473 -DE/DX = 0.0 ! ! A90 A(16,17,18) 109.0513 -DE/DX = 0.0 ! ! A91 A(16,17,23) 134.8491 -DE/DX = 0.0 ! ! A92 A(18,17,23) 116.0995 -DE/DX = 0.0 ! ! A93 A(8,18,13) 49.1003 -DE/DX = 0.0 ! ! A94 A(8,18,19) 100.8921 -DE/DX = 0.0 ! ! A95 A(13,18,17) 100.8894 -DE/DX = 0.0 ! ! A96 A(17,18,19) 107.9172 -DE/DX = 0.0 ! ! A97 A(13,19,15) 92.3518 -DE/DX = 0.0 ! ! A98 A(15,19,18) 109.0509 -DE/DX = 0.0 ! ! A99 A(15,19,22) 134.8503 -DE/DX = 0.0 ! ! A100 A(18,19,22) 116.0986 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0075 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 124.0832 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -119.649 -DE/DX = 0.0 ! ! D4 D(6,1,2,16) 43.5979 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 119.6637 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -116.2606 -DE/DX = 0.0 ! ! D7 D(7,1,2,14) 0.0072 -DE/DX = 0.0 ! ! D8 D(7,1,2,16) 163.254 -DE/DX = 0.0 ! ! D9 D(13,1,2,3) -124.0687 -DE/DX = 0.0 ! ! D10 D(13,1,2,8) 0.007 -DE/DX = 0.0 ! ! D11 D(13,1,2,14) 116.2748 -DE/DX = 0.0 ! ! D12 D(13,1,2,16) -80.4783 -DE/DX = 0.0 ! ! D13 D(15,1,2,3) -43.5886 -DE/DX = 0.0 ! ! D14 D(15,1,2,8) 80.487 -DE/DX = 0.0 ! ! D15 D(15,1,2,14) -163.2452 -DE/DX = 0.0 ! ! D16 D(15,1,2,16) 0.0017 -DE/DX = 0.0 ! ! D17 D(2,1,6,5) 32.8756 -DE/DX = 0.0 ! ! D18 D(2,1,6,12) -169.3978 -DE/DX = 0.0 ! ! D19 D(2,1,6,20) -71.1459 -DE/DX = 0.0 ! ! D20 D(7,1,6,5) -87.8241 -DE/DX = 0.0 ! ! D21 D(7,1,6,12) 69.9024 -DE/DX = 0.0 ! ! D22 D(7,1,6,20) 168.1543 -DE/DX = 0.0 ! ! D23 D(13,1,6,5) 156.8313 -DE/DX = 0.0 ! ! D24 D(13,1,6,12) -45.4421 -DE/DX = 0.0 ! ! D25 D(13,1,6,20) 52.8097 -DE/DX = 0.0 ! ! D26 D(2,1,13,18) 51.3473 -DE/DX = 0.0 ! ! D27 D(2,1,13,19) 83.5133 -DE/DX = 0.0 ! ! D28 D(2,1,13,22) 105.072 -DE/DX = 0.0 ! ! D29 D(6,1,13,18) -74.6044 -DE/DX = 0.0 ! ! D30 D(6,1,13,19) -42.4384 -DE/DX = 0.0 ! ! D31 D(6,1,13,22) -20.8797 -DE/DX = 0.0 ! ! D32 D(7,1,13,18) 169.4038 -DE/DX = 0.0 ! ! D33 D(7,1,13,19) -158.4302 -DE/DX = 0.0 ! ! D34 D(7,1,13,22) -136.8715 -DE/DX = 0.0 ! ! D35 D(15,1,13,18) -34.2908 -DE/DX = 0.0 ! ! D36 D(15,1,13,19) -2.1248 -DE/DX = 0.0 ! ! D37 D(15,1,13,22) 19.4339 -DE/DX = 0.0 ! ! D38 D(2,1,15,5) 89.002 -DE/DX = 0.0 ! ! D39 D(2,1,15,12) 153.5923 -DE/DX = 0.0 ! ! D40 D(2,1,15,16) -0.0035 -DE/DX = 0.0 ! ! D41 D(2,1,15,19) -107.0827 -DE/DX = 0.0 ! ! D42 D(2,1,15,20) 133.8375 -DE/DX = 0.0 ! ! D43 D(7,1,15,5) -49.7308 -DE/DX = 0.0 ! ! D44 D(7,1,15,12) 14.8594 -DE/DX = 0.0 ! ! D45 D(7,1,15,16) -138.7363 -DE/DX = 0.0 ! ! D46 D(7,1,15,19) 114.1845 -DE/DX = 0.0 ! ! D47 D(7,1,15,20) -4.8954 -DE/DX = 0.0 ! ! D48 D(13,1,15,5) -160.5529 -DE/DX = 0.0 ! ! D49 D(13,1,15,12) -95.9626 -DE/DX = 0.0 ! ! D50 D(13,1,15,16) 110.4416 -DE/DX = 0.0 ! ! D51 D(13,1,15,19) 3.3624 -DE/DX = 0.0 ! ! D52 D(13,1,15,20) -115.7174 -DE/DX = 0.0 ! ! D53 D(1,2,3,4) -32.8883 -DE/DX = 0.0 ! ! D54 D(1,2,3,9) 169.4082 -DE/DX = 0.0 ! ! D55 D(1,2,3,17) 89.8077 -DE/DX = 0.0 ! ! D56 D(1,2,3,21) 71.152 -DE/DX = 0.0 ! ! D57 D(8,2,3,4) -156.8447 -DE/DX = 0.0 ! ! D58 D(8,2,3,9) 45.4518 -DE/DX = 0.0 ! ! D59 D(8,2,3,17) -34.1487 -DE/DX = 0.0 ! ! D60 D(8,2,3,21) -52.8044 -DE/DX = 0.0 ! ! D61 D(14,2,3,4) 87.8114 -DE/DX = 0.0 ! ! D62 D(14,2,3,9) -69.8921 -DE/DX = 0.0 ! ! D63 D(14,2,3,17) -149.4925 -DE/DX = 0.0 ! ! D64 D(14,2,3,21) -168.1483 -DE/DX = 0.0 ! ! D65 D(1,2,8,17) -83.5112 -DE/DX = 0.0 ! ! D66 D(1,2,8,18) -51.3483 -DE/DX = 0.0 ! ! D67 D(1,2,8,23) -105.0649 -DE/DX = 0.0 ! ! D68 D(3,2,8,17) 42.4407 -DE/DX = 0.0 ! ! D69 D(3,2,8,18) 74.6035 -DE/DX = 0.0 ! ! D70 D(3,2,8,23) 20.8869 -DE/DX = 0.0 ! ! D71 D(14,2,8,17) 158.4322 -DE/DX = 0.0 ! ! D72 D(14,2,8,18) -169.405 -DE/DX = 0.0 ! ! D73 D(14,2,8,23) 136.8785 -DE/DX = 0.0 ! ! D74 D(16,2,8,17) 2.1321 -DE/DX = 0.0 ! ! D75 D(16,2,8,18) 34.2949 -DE/DX = 0.0 ! ! D76 D(16,2,8,23) -19.4217 -DE/DX = 0.0 ! ! D77 D(1,2,16,4) -89.0016 -DE/DX = 0.0 ! ! D78 D(1,2,16,9) -153.5931 -DE/DX = 0.0 ! ! D79 D(1,2,16,15) -0.0035 -DE/DX = 0.0 ! ! D80 D(1,2,16,17) 107.0715 -DE/DX = 0.0 ! ! D81 D(1,2,16,21) -133.8489 -DE/DX = 0.0 ! ! D82 D(8,2,16,4) 160.553 -DE/DX = 0.0 ! ! D83 D(8,2,16,9) 95.9615 -DE/DX = 0.0 ! ! D84 D(8,2,16,15) -110.4488 -DE/DX = 0.0 ! ! D85 D(8,2,16,17) -3.3739 -DE/DX = 0.0 ! ! D86 D(8,2,16,21) 115.7057 -DE/DX = 0.0 ! ! D87 D(14,2,16,4) 49.7271 -DE/DX = 0.0 ! ! D88 D(14,2,16,9) -14.8644 -DE/DX = 0.0 ! ! D89 D(14,2,16,15) 138.7252 -DE/DX = 0.0 ! ! D90 D(14,2,16,17) -114.1998 -DE/DX = 0.0 ! ! D91 D(14,2,16,21) 4.8798 -DE/DX = 0.0 ! ! D92 D(2,3,4,5) 34.3656 -DE/DX = 0.0 ! ! D93 D(2,3,4,10) -155.3249 -DE/DX = 0.0 ! ! D94 D(9,3,4,5) -168.9734 -DE/DX = 0.0 ! ! D95 D(9,3,4,10) 1.3361 -DE/DX = 0.0 ! ! D96 D(17,3,4,5) -62.7709 -DE/DX = 0.0 ! ! D97 D(17,3,4,10) 107.5386 -DE/DX = 0.0 ! ! D98 D(2,3,17,8) 19.3404 -DE/DX = 0.0 ! ! D99 D(2,3,17,18) -38.3359 -DE/DX = 0.0 ! ! D100 D(2,3,17,23) 93.5237 -DE/DX = 0.0 ! ! D101 D(4,3,17,8) 138.0735 -DE/DX = 0.0 ! ! D102 D(4,3,17,18) 80.3972 -DE/DX = 0.0 ! ! D103 D(4,3,17,23) -147.7432 -DE/DX = 0.0 ! ! D104 D(9,3,17,8) -98.0458 -DE/DX = 0.0 ! ! D105 D(9,3,17,18) -155.7221 -DE/DX = 0.0 ! ! D106 D(9,3,17,23) -23.8625 -DE/DX = 0.0 ! ! D107 D(21,3,17,8) 179.6345 -DE/DX = 0.0 ! ! D108 D(21,3,17,18) 121.9581 -DE/DX = 0.0 ! ! D109 D(21,3,17,23) -106.1822 -DE/DX = 0.0 ! ! D110 D(3,4,5,6) -0.0027 -DE/DX = 0.0 ! ! D111 D(3,4,5,11) 170.3452 -DE/DX = 0.0 ! ! D112 D(3,4,5,15) 49.9721 -DE/DX = 0.0 ! ! D113 D(3,4,5,20) 69.4953 -DE/DX = 0.0 ! ! D114 D(10,4,5,6) -170.3495 -DE/DX = 0.0 ! ! D115 D(10,4,5,11) -0.0016 -DE/DX = 0.0 ! ! D116 D(10,4,5,15) -120.3747 -DE/DX = 0.0 ! ! D117 D(10,4,5,20) -100.8515 -DE/DX = 0.0 ! ! D118 D(16,4,5,6) -49.9709 -DE/DX = 0.0 ! ! D119 D(16,4,5,11) 120.3771 -DE/DX = 0.0 ! ! D120 D(16,4,5,15) 0.004 -DE/DX = 0.0 ! ! D121 D(16,4,5,20) 19.5271 -DE/DX = 0.0 ! ! D122 D(21,4,5,6) -69.4922 -DE/DX = 0.0 ! ! D123 D(21,4,5,11) 100.8558 -DE/DX = 0.0 ! ! D124 D(21,4,5,15) -19.5173 -DE/DX = 0.0 ! ! D125 D(21,4,5,20) 0.0058 -DE/DX = 0.0 ! ! D126 D(5,4,16,2) 91.5002 -DE/DX = 0.0 ! ! D127 D(5,4,16,9) 153.5459 -DE/DX = 0.0 ! ! D128 D(5,4,16,15) -0.0074 -DE/DX = 0.0 ! ! D129 D(5,4,16,17) 112.6186 -DE/DX = 0.0 ! ! D130 D(10,4,16,2) -144.2255 -DE/DX = 0.0 ! ! D131 D(10,4,16,9) -82.1797 -DE/DX = 0.0 ! ! D132 D(10,4,16,15) 124.2669 -DE/DX = 0.0 ! ! D133 D(10,4,16,17) -123.107 -DE/DX = 0.0 ! ! D134 D(16,4,21,3) 59.1567 -DE/DX = 0.0 ! ! D135 D(4,5,6,1) -34.3582 -DE/DX = 0.0 ! ! D136 D(4,5,6,12) 168.9563 -DE/DX = 0.0 ! ! D137 D(11,5,6,1) 155.3313 -DE/DX = 0.0 ! ! D138 D(11,5,6,12) -1.3542 -DE/DX = 0.0 ! ! D139 D(4,5,15,1) -91.5039 -DE/DX = 0.0 ! ! D140 D(4,5,15,12) -153.5488 -DE/DX = 0.0 ! ! D141 D(4,5,15,16) -0.0074 -DE/DX = 0.0 ! ! D142 D(4,5,15,19) -112.6347 -DE/DX = 0.0 ! ! D143 D(11,5,15,1) 144.2276 -DE/DX = 0.0 ! ! D144 D(11,5,15,12) 82.1827 -DE/DX = 0.0 ! ! D145 D(11,5,15,16) -124.2759 -DE/DX = 0.0 ! ! D146 D(11,5,15,19) 123.0968 -DE/DX = 0.0 ! ! D147 D(15,6,20,5) 110.5522 -DE/DX = 0.0 ! ! D148 D(2,8,17,3) -26.7927 -DE/DX = 0.0 ! ! D149 D(2,8,17,16) -4.0206 -DE/DX = 0.0 ! ! D150 D(2,8,18,13) 53.7706 -DE/DX = 0.0 ! ! D151 D(2,8,18,19) 18.5888 -DE/DX = 0.0 ! ! D152 D(23,8,18,13) 172.7332 -DE/DX = 0.0 ! ! D153 D(23,8,18,19) 137.5514 -DE/DX = 0.0 ! ! D154 D(1,13,18,8) -53.7714 -DE/DX = 0.0 ! ! D155 D(1,13,18,17) -18.5986 -DE/DX = 0.0 ! ! D156 D(22,13,18,8) -172.7248 -DE/DX = 0.0 ! ! D157 D(22,13,18,17) -137.552 -DE/DX = 0.0 ! ! D158 D(1,13,19,15) 4.0071 -DE/DX = 0.0 ! ! D159 D(1,15,16,2) 0.0019 -DE/DX = 0.0 ! ! D160 D(1,15,16,3) 27.0622 -DE/DX = 0.0 ! ! D161 D(1,15,16,4) 54.1134 -DE/DX = 0.0 ! ! D162 D(1,15,16,9) 26.7122 -DE/DX = 0.0 ! ! D163 D(1,15,16,17) -79.1136 -DE/DX = 0.0 ! ! D164 D(1,15,16,21) 129.7496 -DE/DX = 0.0 ! ! D165 D(5,15,16,2) -54.1076 -DE/DX = 0.0 ! ! D166 D(5,15,16,3) -27.0472 -DE/DX = 0.0 ! ! D167 D(5,15,16,4) 0.0039 -DE/DX = 0.0 ! ! D168 D(5,15,16,9) -27.3972 -DE/DX = 0.0 ! ! D169 D(5,15,16,17) -133.223 -DE/DX = 0.0 ! ! D170 D(5,15,16,21) 75.6401 -DE/DX = 0.0 ! ! D171 D(6,15,16,2) -27.0541 -DE/DX = 0.0 ! ! D172 D(6,15,16,3) 0.0062 -DE/DX = 0.0 ! ! D173 D(6,15,16,4) 27.0574 -DE/DX = 0.0 ! ! D174 D(6,15,16,9) -0.3438 -DE/DX = 0.0 ! ! D175 D(6,15,16,17) -106.1696 -DE/DX = 0.0 ! ! D176 D(6,15,16,21) 102.6936 -DE/DX = 0.0 ! ! D177 D(12,15,16,2) -26.6982 -DE/DX = 0.0 ! ! D178 D(12,15,16,3) 0.3621 -DE/DX = 0.0 ! ! D179 D(12,15,16,4) 27.4133 -DE/DX = 0.0 ! ! D180 D(12,15,16,9) 0.0122 -DE/DX = 0.0 ! ! D181 D(12,15,16,17) -105.8136 -DE/DX = 0.0 ! ! D182 D(12,15,16,21) 103.0495 -DE/DX = 0.0 ! ! D183 D(19,15,16,2) 79.1111 -DE/DX = 0.0 ! ! D184 D(19,15,16,3) 106.1715 -DE/DX = 0.0 ! ! D185 D(19,15,16,4) 133.2226 -DE/DX = 0.0 ! ! D186 D(19,15,16,9) 105.8215 -DE/DX = 0.0 ! ! D187 D(19,15,16,17) -0.0043 -DE/DX = 0.0 ! ! D188 D(19,15,16,21) -151.1412 -DE/DX = 0.0 ! ! D189 D(20,15,16,2) -129.7374 -DE/DX = 0.0 ! ! D190 D(20,15,16,3) -102.677 -DE/DX = 0.0 ! ! D191 D(20,15,16,4) -75.6258 -DE/DX = 0.0 ! ! D192 D(20,15,16,9) -103.027 -DE/DX = 0.0 ! ! D193 D(20,15,16,17) 151.1472 -DE/DX = 0.0 ! ! D194 D(20,15,16,21) 0.0104 -DE/DX = 0.0 ! ! D195 D(1,15,19,13) -1.5474 -DE/DX = 0.0 ! ! D196 D(1,15,19,18) 87.3135 -DE/DX = 0.0 ! ! D197 D(1,15,19,22) -92.8535 -DE/DX = 0.0 ! ! D198 D(5,15,19,13) 15.7485 -DE/DX = 0.0 ! ! D199 D(5,15,19,18) 104.6094 -DE/DX = 0.0 ! ! D200 D(5,15,19,22) -75.5575 -DE/DX = 0.0 ! ! D201 D(6,15,19,13) 22.248 -DE/DX = 0.0 ! ! D202 D(6,15,19,18) 111.1089 -DE/DX = 0.0 ! ! D203 D(6,15,19,22) -69.0581 -DE/DX = 0.0 ! ! D204 D(12,15,19,13) 45.5711 -DE/DX = 0.0 ! ! D205 D(12,15,19,18) 134.4319 -DE/DX = 0.0 ! ! D206 D(12,15,19,22) -45.735 -DE/DX = 0.0 ! ! D207 D(16,15,19,13) -89.426 -DE/DX = 0.0 ! ! D208 D(16,15,19,18) -0.5651 -DE/DX = 0.0 ! ! D209 D(16,15,19,22) 179.2679 -DE/DX = 0.0 ! ! D210 D(20,15,19,13) 117.4935 -DE/DX = 0.0 ! ! D211 D(20,15,19,18) -153.6456 -DE/DX = 0.0 ! ! D212 D(20,15,19,22) 26.1874 -DE/DX = 0.0 ! ! D213 D(2,16,17,8) 1.5527 -DE/DX = 0.0 ! ! D214 D(2,16,17,18) -87.3167 -DE/DX = 0.0 ! ! D215 D(2,16,17,23) 92.8514 -DE/DX = 0.0 ! ! D216 D(4,16,17,8) -15.7337 -DE/DX = 0.0 ! ! D217 D(4,16,17,18) -104.603 -DE/DX = 0.0 ! ! D218 D(4,16,17,23) 75.565 -DE/DX = 0.0 ! ! D219 D(9,16,17,8) -45.5661 -DE/DX = 0.0 ! ! D220 D(9,16,17,18) -134.4355 -DE/DX = 0.0 ! ! D221 D(9,16,17,23) 45.7326 -DE/DX = 0.0 ! ! D222 D(15,16,17,8) 89.4417 -DE/DX = 0.0 ! ! D223 D(15,16,17,18) 0.5724 -DE/DX = 0.0 ! ! D224 D(15,16,17,23) -179.2596 -DE/DX = 0.0 ! ! D225 D(21,16,17,8) -117.4916 -DE/DX = 0.0 ! ! D226 D(21,16,17,18) 153.639 -DE/DX = 0.0 ! ! D227 D(21,16,17,23) -26.1929 -DE/DX = 0.0 ! ! D228 D(3,17,18,13) 8.8961 -DE/DX = 0.0 ! ! D229 D(3,17,18,19) -54.0611 -DE/DX = 0.0 ! ! D230 D(16,17,18,13) 62.0313 -DE/DX = 0.0 ! ! D231 D(16,17,18,19) -0.9259 -DE/DX = 0.0 ! ! D232 D(23,17,18,13) -118.1014 -DE/DX = 0.0 ! ! D233 D(23,17,18,19) 178.9415 -DE/DX = 0.0 ! ! D234 D(8,18,19,15) -62.0276 -DE/DX = 0.0 ! ! D235 D(8,18,19,22) 118.1042 -DE/DX = 0.0 ! ! D236 D(17,18,19,15) 0.9232 -DE/DX = 0.0 ! ! D237 D(17,18,19,22) -178.945 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971350 0.755559 1.438100 2 6 0 -0.960686 -0.766483 1.438396 3 6 0 -1.359504 -1.364004 0.133286 4 6 0 -2.299143 -0.713641 -0.665761 5 6 0 -2.308982 0.683083 -0.666011 6 6 0 -1.378666 1.346920 0.132822 7 1 0 -1.701849 1.120160 2.213787 8 1 0 0.052344 -1.144249 1.745776 9 1 0 -1.192953 -2.448717 0.030283 10 1 0 -2.902703 -1.274357 -1.393896 11 1 0 -2.920369 1.234959 -1.394373 12 1 0 -1.227204 2.433781 0.029251 13 1 0 0.036333 1.147581 1.745210 14 1 0 -1.686104 -1.140977 2.214136 15 6 0 0.290188 0.707837 -1.099130 16 6 0 0.300078 -0.702256 -1.098686 17 6 0 1.435034 -1.128763 -0.235723 18 8 0 2.078458 0.015767 0.277217 19 6 0 1.418943 1.150817 -0.236384 20 1 0 -0.071520 1.346960 -1.908085 21 1 0 -0.052493 -1.346861 -1.907333 22 8 0 1.871718 2.233096 0.100338 23 8 0 1.903064 -2.204353 0.101557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522079 0.000000 3 C 2.519077 1.489765 0.000000 4 C 2.889258 2.494340 1.394407 0.000000 5 C 2.494353 2.889233 2.393940 1.396758 0.000000 6 C 1.489753 2.519067 2.710992 2.393934 1.394382 7 H 1.126168 2.170248 3.258337 3.465745 2.975380 8 H 2.179881 1.124019 2.154467 3.395648 3.838192 9 H 3.506914 2.206047 1.102248 2.172240 3.396840 10 H 3.983829 3.471490 2.172967 1.099486 2.171151 11 H 3.471513 3.983805 3.394798 2.171137 1.099488 12 H 2.206071 3.506909 3.801513 3.396816 2.172228 13 H 1.124021 2.179867 3.294650 3.838147 3.395622 14 H 2.170243 1.126165 2.118099 2.975271 3.465605 15 C 2.833954 3.190195 2.921106 2.985472 2.635127 16 C 3.190147 2.833803 2.170226 2.635053 2.985560 17 C 3.484686 2.945063 2.828594 3.781711 4.181577 18 O 3.346083 3.346139 3.707299 4.537029 4.537027 19 C 2.945103 3.484762 3.765733 4.181474 3.781637 20 H 3.515168 4.056623 3.629797 3.278986 2.643807 21 H 4.056648 3.515047 2.423365 2.643842 3.279222 22 O 3.472141 4.337094 4.835391 5.163937 4.524167 23 O 4.337013 3.472129 3.369205 4.524328 5.164085 6 7 8 9 10 6 C 0.000000 7 H 2.118085 0.000000 8 H 3.294743 2.902374 0.000000 9 H 3.801561 4.214683 2.489039 0.000000 10 H 3.394798 4.493456 4.313557 2.516079 0.000000 11 H 2.172949 3.810091 4.935401 4.310810 2.509379 12 H 1.102241 2.592892 4.169652 4.882619 4.310793 13 H 2.154473 1.800443 2.291885 4.169590 4.935353 14 H 3.258223 2.261193 1.800436 2.592796 3.809961 15 C 2.170532 3.887628 3.402982 3.665941 3.769687 16 C 2.921287 4.278013 2.889238 2.560047 3.266842 17 C 3.765865 4.571410 2.416280 2.952855 4.492051 18 O 3.707360 4.388702 2.758159 4.103265 5.410083 19 C 2.828672 3.967824 3.326241 4.455307 5.089001 20 H 2.423620 4.438383 4.424044 4.407046 3.892466 21 H 3.630072 5.078406 3.660225 2.503815 2.896993 22 O 3.369178 4.298335 4.174212 5.596114 6.109833 23 O 4.835522 5.339411 2.693036 3.106463 5.118268 11 12 13 14 15 11 H 0.000000 12 H 2.516085 0.000000 13 H 4.313549 2.489047 0.000000 14 H 4.493308 4.214642 2.902443 0.000000 15 C 3.266911 2.560197 2.889306 4.278034 0.000000 16 C 3.769816 3.666001 3.402823 3.887439 1.410128 17 C 5.089124 4.455272 3.325988 3.967802 2.330074 18 O 5.410075 4.103131 2.757948 4.388808 2.360339 19 C 4.491953 2.952737 2.416265 4.571508 1.488169 20 H 2.896962 2.504008 3.660321 5.078328 1.092574 21 H 3.892767 4.407217 4.423935 4.438195 2.234370 22 O 5.118060 3.106228 2.693063 5.339533 2.503272 23 O 6.110006 5.596079 4.173936 4.298358 3.538908 16 17 18 19 20 16 C 0.000000 17 C 1.488200 0.000000 18 O 2.360360 1.409628 0.000000 19 C 2.330086 2.279637 1.409640 0.000000 20 H 2.234390 3.345998 3.342158 2.248229 0.000000 21 H 1.092581 2.248240 3.342150 3.345981 2.693889 22 O 3.538926 3.406717 2.233959 1.220539 2.931752 23 O 2.503286 1.220534 2.233955 3.406721 4.533152 21 22 23 21 H 0.000000 22 O 4.533147 0.000000 23 O 2.931746 4.437560 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 -0.965853 0.760924 1.438971 2 6 0 -0.965847 -0.761155 1.438866 3 6 0 -1.370507 -1.355525 0.134115 4 6 0 -2.306588 -0.698387 -0.663563 5 6 0 -2.306646 0.698372 -0.663445 6 6 0 -1.370685 1.355467 0.134366 7 1 0 -1.692788 1.130428 2.215686 8 1 0 0.044904 -1.146086 1.744853 9 1 0 -1.211688 -2.441351 0.030623 10 1 0 -2.914990 -1.254671 -1.391068 11 1 0 -2.915084 1.254707 -1.390883 12 1 0 -1.211748 2.441268 0.030878 13 1 0 0.044943 1.145799 1.744891 14 1 0 -1.692878 -1.130765 2.215438 15 6 0 0.292078 0.705039 -1.099883 16 6 0 0.292093 -0.705089 -1.099811 17 6 0 1.425136 -1.139761 -0.238409 18 8 0 2.077214 0.000100 0.273998 19 6 0 1.425008 1.139876 -0.238470 20 1 0 -0.066179 1.346892 -1.908212 21 1 0 -0.066017 -1.346997 -1.908170 22 8 0 1.885782 2.218868 0.097948 23 8 0 1.886053 -2.218691 0.097997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200745 0.8808698 0.6754239 ********************************************************************** 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 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -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 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151519 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151513 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080730 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148950 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148983 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080678 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 0.897094 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892506 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861890 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859922 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859922 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861880 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.892500 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897103 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205259 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205134 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677303 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264536 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677292 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829375 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829386 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263268 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263258 Mulliken atomic charges: 1 1 C -0.151519 2 C -0.151513 3 C -0.080730 4 C -0.148950 5 C -0.148983 6 C -0.080678 7 H 0.102906 8 H 0.107494 9 H 0.138110 10 H 0.140078 11 H 0.140078 12 H 0.138120 13 H 0.107500 14 H 0.102897 15 C -0.205259 16 C -0.205134 17 C 0.322697 18 O -0.264536 19 C 0.322708 20 H 0.170625 21 H 0.170614 22 O -0.263268 23 O -0.263258 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058887 2 C 0.058878 3 C 0.057379 4 C -0.008871 5 C -0.008904 6 C 0.057441 15 C -0.034634 16 C -0.034520 17 C 0.322697 18 O -0.264536 19 C 0.322708 22 O -0.263268 23 O -0.263258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2721 Y= -0.0004 Z= -1.7787 Tot= 5.5641 N-N= 4.705607772490D+02 E-N=-8.432730951708D+02 KE=-4.715047296384D+01 1|1|UNPC-CHWS-LAP70|FTS|RAM1|ZDO|C10H10O3|ADT10|30-Oct-2012|0||# opt=( calcfc,ts,modredundant,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,-0.9713503145,0.7555589286,1.4381003711|C,-0.96068647 07,-0.7664827283,1.4383960223|C,-1.3595037037,-1.3640042247,0.13328624 24|C,-2.2991427615,-0.7136406846,-0.6657610372|C,-2.3089818844,0.68308 30362,-0.6660107747|C,-1.3786662374,1.3469196445,0.1328219975|H,-1.701 8492269,1.1201604952,2.2137874939|H,0.052343641,-1.1442486058,1.745776 0038|H,-1.1929528348,-2.4487173971,0.0302832929|H,-2.9027029921,-1.274 3574916,-1.3938963989|H,-2.9203691832,1.2349589352,-1.3943729131|H,-1. 2272044944,2.4337811207,0.0292507909|H,0.036333101,1.1475805719,1.7452 102133|H,-1.6861037724,-1.1409772472,2.2141356588|C,0.2901884817,0.707 8373667,-1.0991301809|C,0.3000784541,-0.7022556606,-1.098686184|C,1.43 5033935,-1.1287629813,-0.2357226856|O,2.0784575389,0.0157671298,0.2772 171133|C,1.4189428249,1.1508169465,-0.2363844213|H,-0.0715197373,1.346 9600734,-1.908084881|H,-0.0524934315,-1.3468614204,-1.9073328135|O,1.8 717183912,2.2330955423,0.100337534|O,1.903063677,-2.204353349,0.101556 5559||Version=EM64W-G09RevC.01|State=1-A|HF=-0.0504198|RMSD=5.934e-009 |RMSF=5.401e-006|Dipole=-2.0732652,-0.0148524,-0.7024472|PG=C01 [X(C10 H10O3)]||@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 17:18:22 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\adt10\Desktop\exo ts\calc i am1.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9713503145,0.7555589286,1.4381003711 C,0,-0.9606864707,-0.7664827283,1.4383960223 C,0,-1.3595037037,-1.3640042247,0.1332862424 C,0,-2.2991427615,-0.7136406846,-0.6657610372 C,0,-2.3089818844,0.6830830362,-0.6660107747 C,0,-1.3786662374,1.3469196445,0.1328219975 H,0,-1.7018492269,1.1201604952,2.2137874939 H,0,0.052343641,-1.1442486058,1.7457760038 H,0,-1.1929528348,-2.4487173971,0.0302832929 H,0,-2.9027029921,-1.2743574916,-1.3938963989 H,0,-2.9203691832,1.2349589352,-1.3943729131 H,0,-1.2272044944,2.4337811207,0.0292507909 H,0,0.036333101,1.1475805719,1.7452102133 H,0,-1.6861037724,-1.1409772472,2.2141356588 C,0,0.2901884817,0.7078373667,-1.0991301809 C,0,0.3000784541,-0.7022556606,-1.098686184 C,0,1.435033935,-1.1287629813,-0.2357226856 O,0,2.0784575389,0.0157671298,0.2772171133 C,0,1.4189428249,1.1508169465,-0.2363844213 H,0,-0.0715197373,1.3469600734,-1.908084881 H,0,-0.0524934315,-1.3468614204,-1.9073328135 O,0,1.8717183912,2.2330955423,0.100337534 O,0,1.903063677,-2.204353349,0.1015565559 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4898 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1262 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.124 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.834 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.4898 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.124 calculate D2E/DX2 analytically ! ! R8 R(2,14) 1.1262 calculate D2E/DX2 analytically ! ! R9 R(2,16) 2.8338 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.1022 calculate D2E/DX2 analytically ! ! R12 R(3,16) 2.1702 calculate D2E/DX2 analytically ! ! R13 R(3,17) 2.8286 calculate D2E/DX2 analytically ! ! R14 R(3,21) 2.4234 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3968 calculate D2E/DX2 analytically ! ! R16 R(4,10) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(4,16) 2.6351 calculate D2E/DX2 analytically ! ! R18 R(4,21) 2.6438 calculate D2E/DX2 analytically ! ! R19 R(5,6) 1.3944 calculate D2E/DX2 analytically ! ! R20 R(5,11) 1.0995 calculate D2E/DX2 analytically ! ! R21 R(5,15) 2.6351 calculate D2E/DX2 analytically ! ! R22 R(5,20) 2.6438 calculate D2E/DX2 analytically ! ! R23 R(6,12) 1.1022 calculate D2E/DX2 analytically ! ! R24 R(6,15) 2.1705 calculate D2E/DX2 analytically ! ! R25 R(6,20) 2.4236 calculate D2E/DX2 analytically ! ! R26 R(8,17) 2.4163 calculate D2E/DX2 analytically ! ! R27 R(8,18) 2.7582 calculate D2E/DX2 analytically ! ! R28 R(8,23) 2.693 calculate D2E/DX2 analytically ! ! R29 R(9,16) 2.56 calculate D2E/DX2 analytically ! ! R30 R(12,15) 2.5602 calculate D2E/DX2 analytically ! ! R31 R(13,18) 2.7579 calculate D2E/DX2 analytically ! ! R32 R(13,19) 2.4163 calculate D2E/DX2 analytically ! ! R33 R(13,22) 2.6931 calculate D2E/DX2 analytically ! ! R34 R(15,16) 1.4101 calculate D2E/DX2 analytically ! ! R35 R(15,19) 1.4882 calculate D2E/DX2 analytically ! ! R36 R(15,20) 1.0926 calculate D2E/DX2 analytically ! ! R37 R(16,17) 1.4882 calculate D2E/DX2 analytically ! ! R38 R(16,21) 1.0926 calculate D2E/DX2 analytically ! ! R39 R(17,18) 1.4096 calculate D2E/DX2 analytically ! ! R40 R(17,23) 1.2205 calculate D2E/DX2 analytically ! ! R41 R(18,19) 1.4096 calculate D2E/DX2 analytically ! ! R42 R(19,22) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5174 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.157 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 110.0247 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 88.8664 calculate D2E/DX2 analytically ! ! A5 A(6,1,7) 107.3151 calculate D2E/DX2 analytically ! ! A6 A(6,1,13) 110.2465 calculate D2E/DX2 analytically ! ! A7 A(7,1,13) 106.2849 calculate D2E/DX2 analytically ! ! A8 A(7,1,15) 155.6259 calculate D2E/DX2 analytically ! ! A9 A(13,1,15) 81.4549 calculate D2E/DX2 analytically ! ! A10 A(1,2,3) 113.5175 calculate D2E/DX2 analytically ! ! A11 A(1,2,8) 110.0258 calculate D2E/DX2 analytically ! ! A12 A(1,2,14) 109.1567 calculate D2E/DX2 analytically ! ! A13 A(1,2,16) 88.87 calculate D2E/DX2 analytically ! ! A14 A(3,2,8) 110.2454 calculate D2E/DX2 analytically ! ! A15 A(3,2,14) 107.3156 calculate D2E/DX2 analytically ! ! A16 A(8,2,14) 106.2847 calculate D2E/DX2 analytically ! ! A17 A(8,2,16) 81.4587 calculate D2E/DX2 analytically ! ! A18 A(14,2,16) 155.6198 calculate D2E/DX2 analytically ! ! A19 A(2,3,4) 119.692 calculate D2E/DX2 analytically ! ! A20 A(2,3,9) 115.8565 calculate D2E/DX2 analytically ! ! A21 A(2,3,17) 79.4233 calculate D2E/DX2 analytically ! ! A22 A(2,3,21) 126.1902 calculate D2E/DX2 analytically ! ! A23 A(4,3,9) 120.4816 calculate D2E/DX2 analytically ! ! A24 A(4,3,17) 123.5183 calculate D2E/DX2 analytically ! ! A25 A(9,3,17) 85.4327 calculate D2E/DX2 analytically ! ! A26 A(9,3,21) 81.1863 calculate D2E/DX2 analytically ! ! A27 A(17,3,21) 49.9629 calculate D2E/DX2 analytically ! ! A28 A(3,4,5) 118.1152 calculate D2E/DX2 analytically ! ! A29 A(3,4,10) 120.7671 calculate D2E/DX2 analytically ! ! A30 A(5,4,10) 120.3966 calculate D2E/DX2 analytically ! ! A31 A(5,4,16) 90.1489 calculate D2E/DX2 analytically ! ! A32 A(5,4,21) 104.2057 calculate D2E/DX2 analytically ! ! A33 A(10,4,16) 115.7778 calculate D2E/DX2 analytically ! ! A34 A(10,4,21) 91.9103 calculate D2E/DX2 analytically ! ! A35 A(4,5,6) 118.1165 calculate D2E/DX2 analytically ! ! A36 A(4,5,11) 120.3952 calculate D2E/DX2 analytically ! ! A37 A(4,5,15) 90.1418 calculate D2E/DX2 analytically ! ! A38 A(4,5,20) 104.195 calculate D2E/DX2 analytically ! ! A39 A(6,5,11) 120.7674 calculate D2E/DX2 analytically ! ! A40 A(11,5,15) 115.7776 calculate D2E/DX2 analytically ! ! A41 A(11,5,20) 91.9103 calculate D2E/DX2 analytically ! ! A42 A(1,6,5) 119.6954 calculate D2E/DX2 analytically ! ! A43 A(1,6,12) 115.8599 calculate D2E/DX2 analytically ! ! A44 A(1,6,20) 126.1826 calculate D2E/DX2 analytically ! ! A45 A(5,6,12) 120.4832 calculate D2E/DX2 analytically ! ! A46 A(12,6,20) 81.1844 calculate D2E/DX2 analytically ! ! A47 A(2,8,17) 106.8174 calculate D2E/DX2 analytically ! ! A48 A(2,8,18) 112.0305 calculate D2E/DX2 analytically ! ! A49 A(2,8,23) 125.7819 calculate D2E/DX2 analytically ! ! A50 A(18,8,23) 48.3676 calculate D2E/DX2 analytically ! ! A51 A(1,13,18) 112.04 calculate D2E/DX2 analytically ! ! A52 A(1,13,19) 106.8208 calculate D2E/DX2 analytically ! ! A53 A(1,13,22) 125.7807 calculate D2E/DX2 analytically ! ! A54 A(18,13,22) 48.3696 calculate D2E/DX2 analytically ! ! A55 A(1,15,5) 54.1211 calculate D2E/DX2 analytically ! ! A56 A(1,15,12) 47.9499 calculate D2E/DX2 analytically ! ! A57 A(1,15,16) 91.1276 calculate D2E/DX2 analytically ! ! A58 A(1,15,19) 79.2568 calculate D2E/DX2 analytically ! ! A59 A(1,15,20) 120.3756 calculate D2E/DX2 analytically ! ! A60 A(5,15,12) 49.405 calculate D2E/DX2 analytically ! ! A61 A(5,15,16) 89.8552 calculate D2E/DX2 analytically ! ! A62 A(5,15,19) 130.9685 calculate D2E/DX2 analytically ! ! A63 A(6,15,16) 107.4361 calculate D2E/DX2 analytically ! ! A64 A(6,15,19) 99.5835 calculate D2E/DX2 analytically ! ! A65 A(12,15,16) 132.699 calculate D2E/DX2 analytically ! ! A66 A(12,15,19) 89.6195 calculate D2E/DX2 analytically ! ! A67 A(12,15,20) 74.6782 calculate D2E/DX2 analytically ! ! A68 A(16,15,19) 106.9872 calculate D2E/DX2 analytically ! ! A69 A(16,15,20) 125.9805 calculate D2E/DX2 analytically ! ! A70 A(19,15,20) 120.4125 calculate D2E/DX2 analytically ! ! A71 A(2,16,4) 54.1234 calculate D2E/DX2 analytically ! ! A72 A(2,16,9) 47.9522 calculate D2E/DX2 analytically ! ! A73 A(2,16,15) 91.136 calculate D2E/DX2 analytically ! ! A74 A(2,16,17) 79.2601 calculate D2E/DX2 analytically ! ! A75 A(2,16,21) 120.3771 calculate D2E/DX2 analytically ! ! A76 A(3,16,15) 107.4414 calculate D2E/DX2 analytically ! ! A77 A(4,16,9) 49.4075 calculate D2E/DX2 analytically ! ! A78 A(4,16,15) 89.8541 calculate D2E/DX2 analytically ! ! A79 A(4,16,17) 130.9772 calculate D2E/DX2 analytically ! ! A80 A(9,16,15) 132.7055 calculate D2E/DX2 analytically ! ! A81 A(9,16,17) 89.6298 calculate D2E/DX2 analytically ! ! A82 A(9,16,21) 74.6751 calculate D2E/DX2 analytically ! ! A83 A(15,16,17) 106.9847 calculate D2E/DX2 analytically ! ! A84 A(15,16,21) 125.9779 calculate D2E/DX2 analytically ! ! A85 A(17,16,21) 120.4105 calculate D2E/DX2 analytically ! ! A86 A(3,17,8) 47.7114 calculate D2E/DX2 analytically ! ! A87 A(3,17,18) 118.0997 calculate D2E/DX2 analytically ! ! A88 A(3,17,23) 105.6349 calculate D2E/DX2 analytically ! ! A89 A(8,17,16) 92.3473 calculate D2E/DX2 analytically ! ! A90 A(16,17,18) 109.0513 calculate D2E/DX2 analytically ! ! A91 A(16,17,23) 134.8491 calculate D2E/DX2 analytically ! ! A92 A(18,17,23) 116.0995 calculate D2E/DX2 analytically ! ! A93 A(8,18,13) 49.1003 calculate D2E/DX2 analytically ! ! A94 A(8,18,19) 100.8921 calculate D2E/DX2 analytically ! ! A95 A(13,18,17) 100.8894 calculate D2E/DX2 analytically ! ! A96 A(17,18,19) 107.9172 calculate D2E/DX2 analytically ! ! A97 A(13,19,15) 92.3518 calculate D2E/DX2 analytically ! ! A98 A(15,19,18) 109.0509 calculate D2E/DX2 analytically ! ! A99 A(15,19,22) 134.8503 calculate D2E/DX2 analytically ! ! A100 A(18,19,22) 116.0986 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0075 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 124.0832 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -119.649 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,16) 43.5979 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 119.6637 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -116.2606 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,14) 0.0072 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,16) 163.254 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,3) -124.0687 calculate D2E/DX2 analytically ! ! D10 D(13,1,2,8) 0.007 calculate D2E/DX2 analytically ! ! D11 D(13,1,2,14) 116.2748 calculate D2E/DX2 analytically ! ! D12 D(13,1,2,16) -80.4783 calculate D2E/DX2 analytically ! ! D13 D(15,1,2,3) -43.5886 calculate D2E/DX2 analytically ! ! D14 D(15,1,2,8) 80.487 calculate D2E/DX2 analytically ! ! D15 D(15,1,2,14) -163.2452 calculate D2E/DX2 analytically ! ! D16 D(15,1,2,16) 0.0017 calculate D2E/DX2 analytically ! ! D17 D(2,1,6,5) 32.8756 calculate D2E/DX2 analytically ! ! D18 D(2,1,6,12) -169.3978 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,20) -71.1459 calculate D2E/DX2 analytically ! ! D20 D(7,1,6,5) -87.8241 calculate D2E/DX2 analytically ! ! D21 D(7,1,6,12) 69.9024 calculate D2E/DX2 analytically ! ! D22 D(7,1,6,20) 168.1543 calculate D2E/DX2 analytically ! ! D23 D(13,1,6,5) 156.8313 calculate D2E/DX2 analytically ! ! D24 D(13,1,6,12) -45.4421 calculate D2E/DX2 analytically ! ! D25 D(13,1,6,20) 52.8097 calculate D2E/DX2 analytically ! ! D26 D(2,1,13,18) 51.3473 calculate D2E/DX2 analytically ! ! D27 D(2,1,13,19) 83.5133 calculate D2E/DX2 analytically ! ! D28 D(2,1,13,22) 105.072 calculate D2E/DX2 analytically ! ! D29 D(6,1,13,18) -74.6044 calculate D2E/DX2 analytically ! ! D30 D(6,1,13,19) -42.4384 calculate D2E/DX2 analytically ! ! D31 D(6,1,13,22) -20.8797 calculate D2E/DX2 analytically ! ! D32 D(7,1,13,18) 169.4038 calculate D2E/DX2 analytically ! ! D33 D(7,1,13,19) -158.4302 calculate D2E/DX2 analytically ! ! D34 D(7,1,13,22) -136.8715 calculate D2E/DX2 analytically ! ! D35 D(15,1,13,18) -34.2908 calculate D2E/DX2 analytically ! ! D36 D(15,1,13,19) -2.1248 calculate D2E/DX2 analytically ! ! D37 D(15,1,13,22) 19.4339 calculate D2E/DX2 analytically ! ! D38 D(2,1,15,5) 89.002 calculate D2E/DX2 analytically ! ! D39 D(2,1,15,12) 153.5923 calculate D2E/DX2 analytically ! ! D40 D(2,1,15,16) -0.0035 calculate D2E/DX2 analytically ! ! D41 D(2,1,15,19) -107.0827 calculate D2E/DX2 analytically ! ! D42 D(2,1,15,20) 133.8375 calculate D2E/DX2 analytically ! ! D43 D(7,1,15,5) -49.7308 calculate D2E/DX2 analytically ! ! D44 D(7,1,15,12) 14.8594 calculate D2E/DX2 analytically ! ! D45 D(7,1,15,16) -138.7363 calculate D2E/DX2 analytically ! ! D46 D(7,1,15,19) 114.1845 calculate D2E/DX2 analytically ! ! D47 D(7,1,15,20) -4.8954 calculate D2E/DX2 analytically ! ! D48 D(13,1,15,5) -160.5529 calculate D2E/DX2 analytically ! ! D49 D(13,1,15,12) -95.9626 calculate D2E/DX2 analytically ! ! D50 D(13,1,15,16) 110.4416 calculate D2E/DX2 analytically ! ! D51 D(13,1,15,19) 3.3624 calculate D2E/DX2 analytically ! ! D52 D(13,1,15,20) -115.7174 calculate D2E/DX2 analytically ! ! D53 D(1,2,3,4) -32.8883 calculate D2E/DX2 analytically ! ! D54 D(1,2,3,9) 169.4082 calculate D2E/DX2 analytically ! ! D55 D(1,2,3,17) 89.8077 calculate D2E/DX2 analytically ! ! D56 D(1,2,3,21) 71.152 calculate D2E/DX2 analytically ! ! D57 D(8,2,3,4) -156.8447 calculate D2E/DX2 analytically ! ! D58 D(8,2,3,9) 45.4518 calculate D2E/DX2 analytically ! ! D59 D(8,2,3,17) -34.1487 calculate D2E/DX2 analytically ! ! D60 D(8,2,3,21) -52.8044 calculate D2E/DX2 analytically ! ! D61 D(14,2,3,4) 87.8114 calculate D2E/DX2 analytically ! ! D62 D(14,2,3,9) -69.8921 calculate D2E/DX2 analytically ! ! D63 D(14,2,3,17) -149.4925 calculate D2E/DX2 analytically ! ! D64 D(14,2,3,21) -168.1483 calculate D2E/DX2 analytically ! ! D65 D(1,2,8,17) -83.5112 calculate D2E/DX2 analytically ! ! D66 D(1,2,8,18) -51.3483 calculate D2E/DX2 analytically ! ! D67 D(1,2,8,23) -105.0649 calculate D2E/DX2 analytically ! ! D68 D(3,2,8,17) 42.4407 calculate D2E/DX2 analytically ! ! D69 D(3,2,8,18) 74.6035 calculate D2E/DX2 analytically ! ! D70 D(3,2,8,23) 20.8869 calculate D2E/DX2 analytically ! ! D71 D(14,2,8,17) 158.4322 calculate D2E/DX2 analytically ! ! D72 D(14,2,8,18) -169.405 calculate D2E/DX2 analytically ! ! D73 D(14,2,8,23) 136.8785 calculate D2E/DX2 analytically ! ! D74 D(16,2,8,17) 2.1321 calculate D2E/DX2 analytically ! ! D75 D(16,2,8,18) 34.2949 calculate D2E/DX2 analytically ! ! D76 D(16,2,8,23) -19.4217 calculate D2E/DX2 analytically ! ! D77 D(1,2,16,4) -89.0016 calculate D2E/DX2 analytically ! ! D78 D(1,2,16,9) -153.5931 calculate D2E/DX2 analytically ! ! D79 D(1,2,16,15) -0.0035 calculate D2E/DX2 analytically ! ! D80 D(1,2,16,17) 107.0715 calculate D2E/DX2 analytically ! ! D81 D(1,2,16,21) -133.8489 calculate D2E/DX2 analytically ! ! D82 D(8,2,16,4) 160.553 calculate D2E/DX2 analytically ! ! D83 D(8,2,16,9) 95.9615 calculate D2E/DX2 analytically ! ! D84 D(8,2,16,15) -110.4488 calculate D2E/DX2 analytically ! ! D85 D(8,2,16,17) -3.3739 calculate D2E/DX2 analytically ! ! D86 D(8,2,16,21) 115.7057 calculate D2E/DX2 analytically ! ! D87 D(14,2,16,4) 49.7271 calculate D2E/DX2 analytically ! ! D88 D(14,2,16,9) -14.8644 calculate D2E/DX2 analytically ! ! D89 D(14,2,16,15) 138.7252 calculate D2E/DX2 analytically ! ! D90 D(14,2,16,17) -114.1998 calculate D2E/DX2 analytically ! ! D91 D(14,2,16,21) 4.8798 calculate D2E/DX2 analytically ! ! D92 D(2,3,4,5) 34.3656 calculate D2E/DX2 analytically ! ! D93 D(2,3,4,10) -155.3249 calculate D2E/DX2 analytically ! ! D94 D(9,3,4,5) -168.9734 calculate D2E/DX2 analytically ! ! D95 D(9,3,4,10) 1.3361 calculate D2E/DX2 analytically ! ! D96 D(17,3,4,5) -62.7709 calculate D2E/DX2 analytically ! ! D97 D(17,3,4,10) 107.5386 calculate D2E/DX2 analytically ! ! D98 D(2,3,17,8) 19.3404 calculate D2E/DX2 analytically ! ! D99 D(2,3,17,18) -38.3359 calculate D2E/DX2 analytically ! ! D100 D(2,3,17,23) 93.5237 calculate D2E/DX2 analytically ! ! D101 D(4,3,17,8) 138.0735 calculate D2E/DX2 analytically ! ! D102 D(4,3,17,18) 80.3972 calculate D2E/DX2 analytically ! ! D103 D(4,3,17,23) -147.7432 calculate D2E/DX2 analytically ! ! D104 D(9,3,17,8) -98.0458 calculate D2E/DX2 analytically ! ! D105 D(9,3,17,18) -155.7221 calculate D2E/DX2 analytically ! ! D106 D(9,3,17,23) -23.8625 calculate D2E/DX2 analytically ! ! D107 D(21,3,17,8) 179.6345 calculate D2E/DX2 analytically ! ! D108 D(21,3,17,18) 121.9581 calculate D2E/DX2 analytically ! ! D109 D(21,3,17,23) -106.1822 calculate D2E/DX2 analytically ! ! D110 D(3,4,5,6) -0.0027 calculate D2E/DX2 analytically ! ! D111 D(3,4,5,11) 170.3452 calculate D2E/DX2 analytically ! ! D112 D(3,4,5,15) 49.9721 calculate D2E/DX2 analytically ! ! D113 D(3,4,5,20) 69.4953 calculate D2E/DX2 analytically ! ! D114 D(10,4,5,6) -170.3495 calculate D2E/DX2 analytically ! ! D115 D(10,4,5,11) -0.0016 calculate D2E/DX2 analytically ! ! D116 D(10,4,5,15) -120.3747 calculate D2E/DX2 analytically ! ! D117 D(10,4,5,20) -100.8515 calculate D2E/DX2 analytically ! ! D118 D(16,4,5,6) -49.9709 calculate D2E/DX2 analytically ! ! D119 D(16,4,5,11) 120.3771 calculate D2E/DX2 analytically ! ! D120 D(16,4,5,15) 0.004 calculate D2E/DX2 analytically ! ! D121 D(16,4,5,20) 19.5271 calculate D2E/DX2 analytically ! ! D122 D(21,4,5,6) -69.4922 calculate D2E/DX2 analytically ! ! D123 D(21,4,5,11) 100.8558 calculate D2E/DX2 analytically ! ! D124 D(21,4,5,15) -19.5173 calculate D2E/DX2 analytically ! ! D125 D(21,4,5,20) 0.0058 calculate D2E/DX2 analytically ! ! D126 D(5,4,16,2) 91.5002 calculate D2E/DX2 analytically ! ! D127 D(5,4,16,9) 153.5459 calculate D2E/DX2 analytically ! ! D128 D(5,4,16,15) -0.0074 calculate D2E/DX2 analytically ! ! D129 D(5,4,16,17) 112.6186 calculate D2E/DX2 analytically ! ! D130 D(10,4,16,2) -144.2255 calculate D2E/DX2 analytically ! ! D131 D(10,4,16,9) -82.1797 calculate D2E/DX2 analytically ! ! D132 D(10,4,16,15) 124.2669 calculate D2E/DX2 analytically ! ! D133 D(10,4,16,17) -123.107 calculate D2E/DX2 analytically ! ! D134 D(16,4,21,3) 59.1567 calculate D2E/DX2 analytically ! ! D135 D(4,5,6,1) -34.3582 calculate D2E/DX2 analytically ! ! D136 D(4,5,6,12) 168.9563 calculate D2E/DX2 analytically ! ! D137 D(11,5,6,1) 155.3313 calculate D2E/DX2 analytically ! ! D138 D(11,5,6,12) -1.3542 calculate D2E/DX2 analytically ! ! D139 D(4,5,15,1) -91.5039 calculate D2E/DX2 analytically ! ! D140 D(4,5,15,12) -153.5488 calculate D2E/DX2 analytically ! ! D141 D(4,5,15,16) -0.0074 calculate D2E/DX2 analytically ! ! D142 D(4,5,15,19) -112.6347 calculate D2E/DX2 analytically ! ! D143 D(11,5,15,1) 144.2276 calculate D2E/DX2 analytically ! ! D144 D(11,5,15,12) 82.1827 calculate D2E/DX2 analytically ! ! D145 D(11,5,15,16) -124.2759 calculate D2E/DX2 analytically ! ! D146 D(11,5,15,19) 123.0968 calculate D2E/DX2 analytically ! ! D147 D(15,6,20,5) 110.5522 calculate D2E/DX2 analytically ! ! D148 D(2,8,17,3) -26.7927 calculate D2E/DX2 analytically ! ! D149 D(2,8,17,16) -4.0206 calculate D2E/DX2 analytically ! ! D150 D(2,8,18,13) 53.7706 calculate D2E/DX2 analytically ! ! D151 D(2,8,18,19) 18.5888 calculate D2E/DX2 analytically ! ! D152 D(23,8,18,13) 172.7332 calculate D2E/DX2 analytically ! ! D153 D(23,8,18,19) 137.5514 calculate D2E/DX2 analytically ! ! D154 D(1,13,18,8) -53.7714 calculate D2E/DX2 analytically ! ! D155 D(1,13,18,17) -18.5986 calculate D2E/DX2 analytically ! ! D156 D(22,13,18,8) -172.7248 calculate D2E/DX2 analytically ! ! D157 D(22,13,18,17) -137.552 calculate D2E/DX2 analytically ! ! D158 D(1,13,19,15) 4.0071 calculate D2E/DX2 analytically ! ! D159 D(1,15,16,2) 0.0019 calculate D2E/DX2 analytically ! ! D160 D(1,15,16,3) 27.0622 calculate D2E/DX2 analytically ! ! D161 D(1,15,16,4) 54.1134 calculate D2E/DX2 analytically ! ! D162 D(1,15,16,9) 26.7122 calculate D2E/DX2 analytically ! ! D163 D(1,15,16,17) -79.1136 calculate D2E/DX2 analytically ! ! D164 D(1,15,16,21) 129.7496 calculate D2E/DX2 analytically ! ! D165 D(5,15,16,2) -54.1076 calculate D2E/DX2 analytically ! ! D166 D(5,15,16,3) -27.0472 calculate D2E/DX2 analytically ! ! D167 D(5,15,16,4) 0.0039 calculate D2E/DX2 analytically ! ! D168 D(5,15,16,9) -27.3972 calculate D2E/DX2 analytically ! ! D169 D(5,15,16,17) -133.223 calculate D2E/DX2 analytically ! ! D170 D(5,15,16,21) 75.6401 calculate D2E/DX2 analytically ! ! D171 D(6,15,16,2) -27.0541 calculate D2E/DX2 analytically ! ! D172 D(6,15,16,3) 0.0062 calculate D2E/DX2 analytically ! ! D173 D(6,15,16,4) 27.0574 calculate D2E/DX2 analytically ! ! D174 D(6,15,16,9) -0.3438 calculate D2E/DX2 analytically ! ! D175 D(6,15,16,17) -106.1696 calculate D2E/DX2 analytically ! ! D176 D(6,15,16,21) 102.6936 calculate D2E/DX2 analytically ! ! D177 D(12,15,16,2) -26.6982 calculate D2E/DX2 analytically ! ! D178 D(12,15,16,3) 0.3621 calculate D2E/DX2 analytically ! ! D179 D(12,15,16,4) 27.4133 calculate D2E/DX2 analytically ! ! D180 D(12,15,16,9) 0.0122 calculate D2E/DX2 analytically ! ! D181 D(12,15,16,17) -105.8136 calculate D2E/DX2 analytically ! ! D182 D(12,15,16,21) 103.0495 calculate D2E/DX2 analytically ! ! D183 D(19,15,16,2) 79.1111 calculate D2E/DX2 analytically ! ! D184 D(19,15,16,3) 106.1715 calculate D2E/DX2 analytically ! ! D185 D(19,15,16,4) 133.2226 calculate D2E/DX2 analytically ! ! D186 D(19,15,16,9) 105.8215 calculate D2E/DX2 analytically ! ! D187 D(19,15,16,17) -0.0043 calculate D2E/DX2 analytically ! ! D188 D(19,15,16,21) -151.1412 calculate D2E/DX2 analytically ! ! D189 D(20,15,16,2) -129.7374 calculate D2E/DX2 analytically ! ! D190 D(20,15,16,3) -102.677 calculate D2E/DX2 analytically ! ! D191 D(20,15,16,4) -75.6258 calculate D2E/DX2 analytically ! ! D192 D(20,15,16,9) -103.027 calculate D2E/DX2 analytically ! ! D193 D(20,15,16,17) 151.1472 calculate D2E/DX2 analytically ! ! D194 D(20,15,16,21) 0.0104 calculate D2E/DX2 analytically ! ! D195 D(1,15,19,13) -1.5474 calculate D2E/DX2 analytically ! ! D196 D(1,15,19,18) 87.3135 calculate D2E/DX2 analytically ! ! D197 D(1,15,19,22) -92.8535 calculate D2E/DX2 analytically ! ! D198 D(5,15,19,13) 15.7485 calculate D2E/DX2 analytically ! ! D199 D(5,15,19,18) 104.6094 calculate D2E/DX2 analytically ! ! D200 D(5,15,19,22) -75.5575 calculate D2E/DX2 analytically ! ! D201 D(6,15,19,13) 22.248 calculate D2E/DX2 analytically ! ! D202 D(6,15,19,18) 111.1089 calculate D2E/DX2 analytically ! ! D203 D(6,15,19,22) -69.0581 calculate D2E/DX2 analytically ! ! D204 D(12,15,19,13) 45.5711 calculate D2E/DX2 analytically ! ! D205 D(12,15,19,18) 134.4319 calculate D2E/DX2 analytically ! ! D206 D(12,15,19,22) -45.735 calculate D2E/DX2 analytically ! ! D207 D(16,15,19,13) -89.426 calculate D2E/DX2 analytically ! ! D208 D(16,15,19,18) -0.5651 calculate D2E/DX2 analytically ! ! D209 D(16,15,19,22) 179.2679 calculate D2E/DX2 analytically ! ! D210 D(20,15,19,13) 117.4935 calculate D2E/DX2 analytically ! ! D211 D(20,15,19,18) -153.6456 calculate D2E/DX2 analytically ! ! D212 D(20,15,19,22) 26.1874 calculate D2E/DX2 analytically ! ! D213 D(2,16,17,8) 1.5527 calculate D2E/DX2 analytically ! ! D214 D(2,16,17,18) -87.3167 calculate D2E/DX2 analytically ! ! D215 D(2,16,17,23) 92.8514 calculate D2E/DX2 analytically ! ! D216 D(4,16,17,8) -15.7337 calculate D2E/DX2 analytically ! ! D217 D(4,16,17,18) -104.603 calculate D2E/DX2 analytically ! ! D218 D(4,16,17,23) 75.565 calculate D2E/DX2 analytically ! ! D219 D(9,16,17,8) -45.5661 calculate D2E/DX2 analytically ! ! D220 D(9,16,17,18) -134.4355 calculate D2E/DX2 analytically ! ! D221 D(9,16,17,23) 45.7326 calculate D2E/DX2 analytically ! ! D222 D(15,16,17,8) 89.4417 calculate D2E/DX2 analytically ! ! D223 D(15,16,17,18) 0.5724 calculate D2E/DX2 analytically ! ! D224 D(15,16,17,23) -179.2596 calculate D2E/DX2 analytically ! ! D225 D(21,16,17,8) -117.4916 calculate D2E/DX2 analytically ! ! D226 D(21,16,17,18) 153.639 calculate D2E/DX2 analytically ! ! D227 D(21,16,17,23) -26.1929 calculate D2E/DX2 analytically ! ! D228 D(3,17,18,13) 8.8961 calculate D2E/DX2 analytically ! ! D229 D(3,17,18,19) -54.0611 calculate D2E/DX2 analytically ! ! D230 D(16,17,18,13) 62.0313 calculate D2E/DX2 analytically ! ! D231 D(16,17,18,19) -0.9259 calculate D2E/DX2 analytically ! ! D232 D(23,17,18,13) -118.1014 calculate D2E/DX2 analytically ! ! D233 D(23,17,18,19) 178.9415 calculate D2E/DX2 analytically ! ! D234 D(8,18,19,15) -62.0276 calculate D2E/DX2 analytically ! ! D235 D(8,18,19,22) 118.1042 calculate D2E/DX2 analytically ! ! D236 D(17,18,19,15) 0.9232 calculate D2E/DX2 analytically ! ! D237 D(17,18,19,22) -178.945 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 -0.971350 0.755559 1.438100 2 6 0 -0.960686 -0.766483 1.438396 3 6 0 -1.359504 -1.364004 0.133286 4 6 0 -2.299143 -0.713641 -0.665761 5 6 0 -2.308982 0.683083 -0.666011 6 6 0 -1.378666 1.346920 0.132822 7 1 0 -1.701849 1.120160 2.213787 8 1 0 0.052344 -1.144249 1.745776 9 1 0 -1.192953 -2.448717 0.030283 10 1 0 -2.902703 -1.274357 -1.393896 11 1 0 -2.920369 1.234959 -1.394373 12 1 0 -1.227204 2.433781 0.029251 13 1 0 0.036333 1.147581 1.745210 14 1 0 -1.686104 -1.140977 2.214136 15 6 0 0.290188 0.707837 -1.099130 16 6 0 0.300078 -0.702256 -1.098686 17 6 0 1.435034 -1.128763 -0.235723 18 8 0 2.078458 0.015767 0.277217 19 6 0 1.418943 1.150817 -0.236384 20 1 0 -0.071520 1.346960 -1.908085 21 1 0 -0.052493 -1.346861 -1.907333 22 8 0 1.871718 2.233096 0.100338 23 8 0 1.903064 -2.204353 0.101557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522079 0.000000 3 C 2.519077 1.489765 0.000000 4 C 2.889258 2.494340 1.394407 0.000000 5 C 2.494353 2.889233 2.393940 1.396758 0.000000 6 C 1.489753 2.519067 2.710992 2.393934 1.394382 7 H 1.126168 2.170248 3.258337 3.465745 2.975380 8 H 2.179881 1.124019 2.154467 3.395648 3.838192 9 H 3.506914 2.206047 1.102248 2.172240 3.396840 10 H 3.983829 3.471490 2.172967 1.099486 2.171151 11 H 3.471513 3.983805 3.394798 2.171137 1.099488 12 H 2.206071 3.506909 3.801513 3.396816 2.172228 13 H 1.124021 2.179867 3.294650 3.838147 3.395622 14 H 2.170243 1.126165 2.118099 2.975271 3.465605 15 C 2.833954 3.190195 2.921106 2.985472 2.635127 16 C 3.190147 2.833803 2.170226 2.635053 2.985560 17 C 3.484686 2.945063 2.828594 3.781711 4.181577 18 O 3.346083 3.346139 3.707299 4.537029 4.537027 19 C 2.945103 3.484762 3.765733 4.181474 3.781637 20 H 3.515168 4.056623 3.629797 3.278986 2.643807 21 H 4.056648 3.515047 2.423365 2.643842 3.279222 22 O 3.472141 4.337094 4.835391 5.163937 4.524167 23 O 4.337013 3.472129 3.369205 4.524328 5.164085 6 7 8 9 10 6 C 0.000000 7 H 2.118085 0.000000 8 H 3.294743 2.902374 0.000000 9 H 3.801561 4.214683 2.489039 0.000000 10 H 3.394798 4.493456 4.313557 2.516079 0.000000 11 H 2.172949 3.810091 4.935401 4.310810 2.509379 12 H 1.102241 2.592892 4.169652 4.882619 4.310793 13 H 2.154473 1.800443 2.291885 4.169590 4.935353 14 H 3.258223 2.261193 1.800436 2.592796 3.809961 15 C 2.170532 3.887628 3.402982 3.665941 3.769687 16 C 2.921287 4.278013 2.889238 2.560047 3.266842 17 C 3.765865 4.571410 2.416280 2.952855 4.492051 18 O 3.707360 4.388702 2.758159 4.103265 5.410083 19 C 2.828672 3.967824 3.326241 4.455307 5.089001 20 H 2.423620 4.438383 4.424044 4.407046 3.892466 21 H 3.630072 5.078406 3.660225 2.503815 2.896993 22 O 3.369178 4.298335 4.174212 5.596114 6.109833 23 O 4.835522 5.339411 2.693036 3.106463 5.118268 11 12 13 14 15 11 H 0.000000 12 H 2.516085 0.000000 13 H 4.313549 2.489047 0.000000 14 H 4.493308 4.214642 2.902443 0.000000 15 C 3.266911 2.560197 2.889306 4.278034 0.000000 16 C 3.769816 3.666001 3.402823 3.887439 1.410128 17 C 5.089124 4.455272 3.325988 3.967802 2.330074 18 O 5.410075 4.103131 2.757948 4.388808 2.360339 19 C 4.491953 2.952737 2.416265 4.571508 1.488169 20 H 2.896962 2.504008 3.660321 5.078328 1.092574 21 H 3.892767 4.407217 4.423935 4.438195 2.234370 22 O 5.118060 3.106228 2.693063 5.339533 2.503272 23 O 6.110006 5.596079 4.173936 4.298358 3.538908 16 17 18 19 20 16 C 0.000000 17 C 1.488200 0.000000 18 O 2.360360 1.409628 0.000000 19 C 2.330086 2.279637 1.409640 0.000000 20 H 2.234390 3.345998 3.342158 2.248229 0.000000 21 H 1.092581 2.248240 3.342150 3.345981 2.693889 22 O 3.538926 3.406717 2.233959 1.220539 2.931752 23 O 2.503286 1.220534 2.233955 3.406721 4.533152 21 22 23 21 H 0.000000 22 O 4.533147 0.000000 23 O 2.931746 4.437560 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 -0.965853 0.760924 1.438971 2 6 0 -0.965847 -0.761155 1.438866 3 6 0 -1.370507 -1.355525 0.134115 4 6 0 -2.306588 -0.698387 -0.663563 5 6 0 -2.306646 0.698372 -0.663445 6 6 0 -1.370685 1.355467 0.134366 7 1 0 -1.692788 1.130428 2.215686 8 1 0 0.044904 -1.146086 1.744853 9 1 0 -1.211688 -2.441351 0.030623 10 1 0 -2.914990 -1.254671 -1.391068 11 1 0 -2.915084 1.254707 -1.390883 12 1 0 -1.211748 2.441268 0.030878 13 1 0 0.044943 1.145799 1.744891 14 1 0 -1.692878 -1.130765 2.215438 15 6 0 0.292078 0.705039 -1.099883 16 6 0 0.292093 -0.705089 -1.099811 17 6 0 1.425136 -1.139761 -0.238409 18 8 0 2.077214 0.000100 0.273998 19 6 0 1.425008 1.139876 -0.238470 20 1 0 -0.066179 1.346892 -1.908212 21 1 0 -0.066017 -1.346997 -1.908170 22 8 0 1.885782 2.218868 0.097948 23 8 0 1.886053 -2.218691 0.097997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200745 0.8808698 0.6754239 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 470.5607772490 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: \\ic.ac.uk\homes\adt10\Desktop\exo ts\calc i am1.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504198469239E-01 A.U. after 2 cycles Convg = 0.6787D-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=811133. 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=9.40D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.71D-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 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64681 -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 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151519 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151513 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080730 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148950 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148983 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080678 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 0.897094 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892506 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861890 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859922 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859922 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861880 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.892500 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897103 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205259 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205134 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677303 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.264536 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677292 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829375 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829386 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263268 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263258 Mulliken atomic charges: 1 1 C -0.151519 2 C -0.151513 3 C -0.080730 4 C -0.148950 5 C -0.148983 6 C -0.080678 7 H 0.102906 8 H 0.107494 9 H 0.138110 10 H 0.140078 11 H 0.140078 12 H 0.138120 13 H 0.107500 14 H 0.102897 15 C -0.205259 16 C -0.205134 17 C 0.322697 18 O -0.264536 19 C 0.322708 20 H 0.170625 21 H 0.170614 22 O -0.263268 23 O -0.263258 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058887 2 C 0.058878 3 C 0.057379 4 C -0.008871 5 C -0.008904 6 C 0.057441 15 C -0.034634 16 C -0.034520 17 C 0.322697 18 O -0.264536 19 C 0.322708 22 O -0.263268 23 O -0.263258 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.063223 2 C -0.063150 3 C -0.119563 4 C -0.156996 5 C -0.157175 6 C -0.119242 7 H 0.058155 8 H 0.057110 9 H 0.098370 10 H 0.140657 11 H 0.140654 12 H 0.098351 13 H 0.057119 14 H 0.058136 15 C -0.136302 16 C -0.135889 17 C 1.154919 18 O -0.819595 19 C 1.155061 20 H 0.094467 21 H 0.094431 22 O -0.718167 23 O -0.718145 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052051 2 C 0.052096 3 C -0.021193 4 C -0.016340 5 C -0.016521 6 C -0.020891 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 H 0.000000 14 H 0.000000 15 C -0.041835 16 C -0.041458 17 C 1.154919 18 O -0.819595 19 C 1.155061 20 H 0.000000 21 H 0.000000 22 O -0.718167 23 O -0.718145 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2721 Y= -0.0004 Z= -1.7787 Tot= 5.5641 N-N= 4.705607772490D+02 E-N=-8.432730951467D+02 KE=-4.715047296490D+01 Exact polarizability: 112.812 0.001 122.736 7.067 0.003 70.266 Approx polarizability: 87.616 0.002 117.865 8.105 0.003 51.677 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 --- -812.2603 -1.0793 -0.8142 -0.0047 0.4600 1.2981 Low frequencies --- 2.4054 60.8723 123.8782 ****** 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 -- -812.2603 60.8723 123.8782 Red. masses -- 7.0437 4.4895 7.1639 Frc consts -- 2.7380 0.0098 0.0648 IR Inten -- 96.8752 0.5532 0.0413 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 0.05 0.04 0.00 2 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 3 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 4 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 5 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 6 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 7 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 8 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 9 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 10 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 11 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 12 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 13 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 14 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 15 6 -0.25 0.12 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 16 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 17 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 18 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 19 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 20 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 21 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 22 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 23 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.2184 167.5018 218.9206 Red. masses -- 8.3665 14.3970 4.4329 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1513 0.3659 0.2168 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 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 3 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 4 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 5 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.07 6 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 0.11 0.15 7 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 8 1 0.24 -0.01 -0.05 0.10 0.00 0.00 0.22 0.20 -0.16 9 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 10 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 11 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 12 1 0.18 0.00 -0.04 0.08 0.00 -0.01 -0.17 0.10 0.16 13 1 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 14 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.18 -0.11 15 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 -0.10 0.00 16 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 -0.10 0.00 17 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.03 18 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 -0.04 0.00 19 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 20 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 21 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 22 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 23 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 0.04 -0.05 0.08 7 8 9 A A A Frequencies -- 234.7661 257.8296 359.4498 Red. masses -- 3.8325 1.9112 3.0029 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3478 0.1317 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 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 3 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 4 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 5 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 6 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 7 1 -0.23 0.01 0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 8 1 -0.15 0.01 0.27 -0.27 -0.11 0.28 -0.20 0.00 0.24 9 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 10 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 11 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 12 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 13 1 -0.15 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 14 1 -0.23 -0.01 0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 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 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 17 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 18 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 19 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 20 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 21 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 22 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 23 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6312 446.5946 500.8333 Red. masses -- 11.0340 7.0439 2.1241 Frc consts -- 0.9920 0.8277 0.3139 IR Inten -- 19.5826 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 -0.03 0.00 -0.02 -0.05 0.07 0.00 -0.02 0.00 -0.02 3 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 0.08 0.03 -0.07 4 6 -0.06 0.00 0.06 0.04 0.00 -0.06 -0.13 -0.02 0.13 5 6 -0.06 0.00 0.06 -0.04 0.00 0.06 0.13 -0.02 -0.13 6 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 -0.08 0.03 0.07 7 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 0.17 0.01 0.16 8 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 -0.08 -0.04 0.11 9 1 0.12 0.03 -0.10 -0.02 0.01 0.05 0.10 0.03 -0.08 10 1 -0.15 0.00 0.13 0.14 0.04 -0.18 -0.42 -0.06 0.40 11 1 -0.15 0.00 0.13 -0.14 0.04 0.18 0.42 -0.06 -0.40 12 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 -0.10 0.03 0.08 13 1 -0.06 0.01 0.05 0.05 0.03 0.05 0.08 -0.04 -0.11 14 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 -0.17 0.01 -0.16 15 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 0.01 0.04 16 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 0.01 -0.04 17 6 0.13 0.01 0.12 0.14 -0.07 -0.26 0.01 -0.02 -0.04 18 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 19 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 -0.01 -0.02 0.04 20 1 0.20 0.02 0.12 -0.10 0.17 0.34 -0.02 0.07 0.09 21 1 0.20 -0.02 0.12 0.10 0.17 -0.34 0.02 0.07 -0.09 22 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 -0.02 0.01 -0.03 23 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 0.02 0.01 0.03 13 14 15 A A A Frequencies -- 554.9262 581.9295 601.5166 Red. masses -- 6.2298 5.5740 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4607 0.4702 1.3391 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 -0.02 0.05 -0.05 -0.05 0.21 -0.21 0.05 0.03 0.18 3 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 -0.03 0.31 0.04 4 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 -0.14 0.02 -0.16 5 6 0.05 -0.02 0.00 0.12 -0.18 0.16 -0.14 -0.02 -0.16 6 6 0.01 0.00 0.03 0.10 -0.07 0.12 -0.03 -0.31 0.04 7 1 0.05 0.05 0.07 -0.01 0.14 0.19 0.22 0.13 0.24 8 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 0.12 -0.02 -0.08 9 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 -0.03 0.30 0.06 10 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 0.03 -0.19 -0.13 11 1 0.15 0.00 -0.08 0.19 -0.03 0.21 0.03 0.19 -0.13 12 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 -0.03 -0.30 0.06 13 1 0.03 0.02 0.04 0.02 0.19 0.32 0.12 0.02 -0.08 14 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 0.22 -0.13 0.24 15 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 0.04 0.01 -0.04 16 6 0.19 -0.14 0.01 -0.06 0.01 0.02 0.04 -0.01 -0.04 17 6 0.23 0.13 0.06 -0.07 -0.01 0.03 0.09 0.00 -0.09 18 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 0.07 19 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 0.09 0.00 -0.09 20 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 0.03 0.00 -0.04 21 1 0.35 -0.34 0.10 -0.04 0.03 0.00 0.03 0.00 -0.04 22 8 0.18 -0.10 0.10 -0.02 0.02 0.00 -0.02 0.01 0.02 23 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 -0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 674.2424 698.0962 734.5277 Red. masses -- 6.7827 12.1765 6.0650 Frc consts -- 1.8167 3.4963 1.9280 IR Inten -- 9.2656 0.8745 4.8181 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 0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 0.01 3 6 0.02 0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 0.02 4 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 5 6 -0.05 0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 6 6 0.02 -0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 -0.02 7 1 -0.05 -0.02 -0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 8 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.23 0.17 -0.13 -0.01 0.02 -0.01 0.12 0.04 -0.10 10 1 0.07 -0.06 -0.07 -0.02 -0.01 0.01 -0.03 0.00 0.03 11 1 0.07 0.06 -0.07 -0.02 0.01 0.01 0.03 0.00 -0.03 12 1 0.23 -0.17 -0.13 -0.01 -0.02 -0.01 -0.12 0.04 0.10 13 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 14 1 -0.05 0.02 -0.04 0.01 0.00 0.01 0.04 0.00 0.04 15 6 0.05 -0.03 -0.09 0.11 0.03 0.05 -0.23 0.20 0.07 16 6 0.05 0.03 -0.09 0.11 -0.03 0.05 0.23 0.20 -0.07 17 6 -0.27 0.03 0.32 -0.05 -0.39 0.04 -0.09 -0.06 0.30 18 8 0.13 0.00 -0.16 -0.31 0.00 -0.27 0.00 -0.03 0.00 19 6 -0.27 -0.03 0.33 -0.05 0.39 0.04 0.09 -0.06 -0.30 20 1 0.29 0.08 -0.12 -0.01 -0.25 -0.13 -0.42 0.22 0.16 21 1 0.29 -0.08 -0.12 -0.01 0.25 -0.13 0.42 0.22 -0.16 22 8 0.05 -0.05 -0.08 0.13 0.37 0.07 -0.09 -0.11 0.02 23 8 0.05 0.05 -0.08 0.13 -0.37 0.07 0.09 -0.11 -0.02 19 20 21 A A A Frequencies -- 771.5540 802.3512 819.7711 Red. masses -- 5.8258 1.1456 1.2140 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5773 72.0846 0.3755 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 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 3 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 4 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 5 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 6 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 7 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 8 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 9 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 10 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 11 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 12 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 13 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 14 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 15 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 16 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 17 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 18 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 20 1 0.24 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 21 1 -0.24 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 22 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5879 891.9218 971.0768 Red. masses -- 1.5091 1.1532 1.4850 Frc consts -- 0.6848 0.5405 0.8250 IR Inten -- 1.2849 13.6405 1.0174 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 0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 3 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 4 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 5 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 6 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 7 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 8 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 9 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 10 1 -0.05 0.01 0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 11 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 12 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 13 1 0.03 0.03 -0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 14 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 15 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 16 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 17 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 20 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 21 1 0.02 0.07 -0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 22 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7523 984.8453 996.8609 Red. masses -- 1.3221 1.4604 2.0543 Frc consts -- 0.7432 0.8346 1.2028 IR Inten -- 0.0538 2.7342 0.1072 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 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 3 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 4 6 0.02 -0.01 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 5 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 6 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 7 1 -0.03 -0.15 0.06 0.03 0.00 0.04 0.08 -0.14 0.13 8 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 9 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 10 1 -0.20 0.00 0.14 0.41 0.04 -0.39 0.02 -0.11 -0.11 11 1 -0.20 0.00 0.13 -0.41 0.04 0.39 -0.02 -0.11 0.11 12 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 13 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 14 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 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 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 17 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 18 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 20 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.28 -0.11 -0.22 21 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 22 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1362 1063.8585 1068.9978 Red. masses -- 1.6384 2.0730 2.1180 Frc consts -- 1.0828 1.3824 1.4260 IR Inten -- 0.0563 1.9138 19.0273 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 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 3 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 4 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 5 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 6 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 7 1 -0.21 -0.05 -0.24 0.04 0.18 0.08 0.03 0.03 0.02 8 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 0.01 0.07 0.14 9 1 -0.17 -0.03 0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 10 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 11 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 12 1 0.17 -0.03 -0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 13 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.14 14 1 0.21 -0.04 0.24 0.04 -0.18 0.08 -0.03 0.03 -0.02 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 -0.04 -0.01 -0.01 -0.04 -0.08 -0.03 -0.08 17 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 18 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 19 6 0.00 0.00 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 20 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23 21 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 22 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9806 1099.5933 1101.8449 Red. masses -- 1.1726 5.1539 1.6994 Frc consts -- 0.8299 3.6716 1.2156 IR Inten -- 3.2179 2.8542 9.3871 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 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 3 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 4 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 6 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 7 1 0.01 -0.11 0.04 0.00 0.10 -0.04 0.12 -0.17 0.27 8 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 9 1 0.13 0.01 0.04 -0.15 0.00 -0.09 0.15 0.11 0.02 10 1 -0.01 0.00 0.01 0.02 0.03 -0.02 0.15 -0.36 0.20 11 1 -0.01 0.00 0.01 0.01 -0.03 -0.02 -0.15 -0.36 -0.20 12 1 0.13 -0.01 0.04 -0.15 0.00 -0.09 -0.15 0.11 -0.02 13 1 -0.02 0.03 -0.03 0.01 0.00 0.01 0.07 -0.26 0.12 14 1 0.01 0.11 0.05 0.00 -0.10 -0.04 -0.12 -0.17 -0.27 15 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 0.03 -0.02 -0.01 16 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 -0.04 -0.02 0.01 17 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 -0.01 0.00 18 8 -0.02 0.00 -0.01 -0.23 0.00 -0.17 0.00 0.03 0.00 19 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 -0.01 0.00 20 1 0.32 0.56 0.22 0.36 0.22 0.33 -0.11 0.09 0.14 21 1 0.32 -0.56 0.22 0.36 -0.22 0.33 0.11 0.09 -0.14 22 8 0.01 0.03 0.01 -0.06 -0.13 -0.04 0.00 -0.01 0.00 23 8 0.01 -0.03 0.01 -0.06 0.13 -0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.6147 1167.4978 1182.3507 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3458 3.2298 0.6747 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 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 0.02 0.05 3 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 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 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 6 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 7 1 -0.09 0.39 -0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 8 1 0.09 0.35 0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 9 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 0.20 -0.05 0.38 10 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 11 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 12 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.05 0.38 13 1 0.09 -0.35 0.30 0.07 -0.41 0.08 -0.02 0.08 0.01 14 1 -0.09 -0.38 -0.29 0.02 0.51 0.17 0.05 0.10 0.12 15 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 16 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 17 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 19 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.09 0.03 -0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 21 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.6930 1203.0846 1208.2641 Red. masses -- 1.4767 1.5013 2.0288 Frc consts -- 1.2502 1.2803 1.7451 IR Inten -- 91.9279 0.8594 162.8316 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 0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 3 6 -0.01 0.01 -0.02 -0.03 0.09 0.02 0.02 -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 0.00 -0.02 0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 6 6 0.01 0.01 0.02 -0.03 -0.09 0.02 -0.02 -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 0.03 0.18 0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 9 1 -0.31 0.01 -0.47 -0.11 0.10 -0.21 0.25 -0.01 0.42 10 1 0.11 -0.27 0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 11 1 -0.11 -0.27 -0.09 -0.21 -0.55 -0.10 0.10 0.26 0.09 12 1 0.31 0.01 0.47 -0.11 -0.10 -0.22 -0.25 -0.01 -0.42 13 1 -0.03 0.18 -0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 14 1 0.01 0.04 0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 15 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 16 6 0.01 0.02 0.02 -0.02 0.01 0.00 0.01 0.03 0.02 17 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 18 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 19 6 0.05 -0.07 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 20 1 -0.11 -0.12 -0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 21 1 0.11 -0.12 0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 22 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7548 1304.0066 1335.8854 Red. masses -- 1.1072 2.6349 1.3208 Frc consts -- 1.0075 2.6398 1.3887 IR Inten -- 3.2027 0.0546 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 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 3 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 4 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 5 6 0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 6 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 7 1 -0.07 0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 8 1 -0.06 -0.40 -0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 9 1 0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 10 1 0.03 -0.04 0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 11 1 0.03 0.04 0.04 0.03 0.07 0.02 0.18 0.39 0.14 12 1 0.12 -0.01 0.23 0.03 0.00 0.00 0.20 0.02 0.31 13 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 14 1 -0.07 -0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 15 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 16 6 -0.01 0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 17 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 20 1 0.05 0.00 -0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 21 1 0.05 0.00 -0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 22 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5459 1401.5393 1409.4292 Red. masses -- 8.1493 1.1166 3.5020 Frc consts -- 9.2975 1.2923 4.0987 IR Inten -- 220.4192 5.3844 1.5320 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 0.00 0.02 -0.01 0.01 -0.06 0.03 -0.03 -0.29 -0.12 3 6 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.01 0.09 0.04 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 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 6 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04 7 1 0.10 0.08 0.05 0.35 0.25 0.19 0.07 -0.19 0.19 8 1 -0.06 -0.04 0.13 0.23 0.24 -0.39 0.05 0.27 0.27 9 1 -0.01 0.01 -0.02 0.00 0.02 0.01 0.14 0.07 0.35 10 1 0.00 0.00 0.02 -0.03 0.06 -0.02 -0.04 0.11 0.01 11 1 0.00 0.00 0.02 0.03 0.06 0.02 -0.04 -0.11 0.01 12 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.14 -0.07 0.35 13 1 -0.06 0.04 0.13 -0.23 0.24 0.39 0.05 -0.27 0.27 14 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 0.07 0.19 0.19 15 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 21 1 -0.23 0.25 -0.20 0.00 0.01 0.00 0.01 0.01 -0.02 22 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1956 1442.4033 1470.6850 Red. masses -- 1.1212 2.2877 6.0528 Frc consts -- 1.3230 2.8043 7.7134 IR Inten -- 3.2339 2.8763 95.6493 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 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 0.01 -0.06 3 6 0.00 0.01 0.00 0.02 0.07 0.08 0.02 -0.06 0.18 4 6 0.01 0.01 0.01 0.03 -0.05 0.02 -0.07 0.15 -0.06 5 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 -0.07 -0.15 -0.06 6 6 0.00 -0.01 0.00 -0.02 0.08 -0.08 0.02 0.06 0.18 7 1 0.35 0.25 0.19 -0.15 0.28 -0.23 -0.04 0.19 -0.17 8 1 -0.23 -0.24 0.40 -0.02 0.33 0.32 -0.02 -0.11 -0.08 9 1 0.00 0.01 -0.01 -0.05 0.07 -0.02 0.13 -0.01 -0.11 10 1 0.01 0.00 0.01 -0.11 0.23 -0.07 0.01 0.06 -0.06 11 1 0.01 0.00 0.01 0.11 0.23 0.07 0.01 -0.06 -0.06 12 1 0.00 -0.01 -0.01 0.05 0.07 0.02 0.13 0.01 -0.11 13 1 -0.23 0.24 0.40 0.02 0.33 -0.32 -0.02 0.11 -0.08 14 1 0.35 -0.25 0.19 0.15 0.28 0.23 -0.04 -0.19 -0.17 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 17 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 18 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 19 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 20 1 0.02 0.01 0.01 -0.02 0.00 0.01 -0.37 0.07 -0.07 21 1 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.37 -0.07 -0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1244 1665.6555 1691.7105 Red. masses -- 4.5788 9.5866 8.3908 Frc consts -- 6.4322 15.6705 14.1483 IR Inten -- 1.9066 14.3356 17.1338 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 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 3 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 4 6 0.09 0.23 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 5 6 0.09 -0.23 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 6 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 -0.26 -0.13 -0.31 7 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 8 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 9 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 10 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 11 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 12 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 13 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 14 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 15 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 16 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 20 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 21 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6446 2176.0206 2980.7234 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1406 35.9076 5.6898 IR Inten -- 632.3383 202.3583 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 0.00 -0.06 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 0.18 0.38 8 1 0.01 0.00 0.01 0.01 0.01 0.00 0.40 -0.16 0.14 9 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 13 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.40 -0.16 -0.14 14 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 0.18 -0.38 15 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 16 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 17 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 20 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 22 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 23 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3984 3071.9355 3073.1726 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.1004 11.7125 4.7077 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 0.06 0.00 -0.02 -0.02 0.02 -0.03 -0.01 0.03 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.34 0.19 0.39 -0.30 0.13 0.30 0.30 -0.14 -0.30 8 1 -0.38 0.16 -0.14 0.50 -0.18 0.13 0.50 -0.18 0.13 9 1 0.00 -0.01 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.38 -0.16 -0.14 0.51 0.18 0.14 -0.49 -0.17 -0.13 14 1 -0.34 -0.19 0.39 -0.30 -0.13 0.29 -0.31 -0.14 0.31 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2333 3166.4010 3186.6625 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3685 6.3682 6.4458 IR Inten -- 57.6612 4.6978 32.5499 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 5 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.03 -0.03 0.04 6 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.11 0.70 0.07 0.10 -0.67 -0.07 -0.02 0.11 0.01 10 1 -0.06 -0.06 -0.07 0.08 0.07 0.09 0.39 0.35 0.46 11 1 0.06 -0.05 0.07 0.08 -0.08 0.10 -0.39 0.35 -0.46 12 1 0.10 0.67 -0.07 0.11 0.69 -0.07 0.02 0.11 -0.01 13 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8627 3224.5077 3230.6035 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2404 46.3221 82.8284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 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 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.14 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 10 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 11 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 12 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 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 0.02 0.04 0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.24 -0.42 0.52 21 1 -0.01 -0.02 -0.02 -0.24 -0.42 -0.52 0.23 0.41 0.52 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.205742048.817122672.01277 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 0.04228 0.03242 Rotational constants (GHZ): 1.22007 0.88087 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.1 (Joules/Mol) 116.27776 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.58 178.23 200.30 241.00 314.98 (Kelvin) 337.78 370.96 517.17 562.03 642.55 720.59 798.41 837.27 865.45 970.08 1004.40 1056.82 1110.09 1154.40 1179.47 1262.65 1283.27 1397.16 1405.33 1416.97 1434.26 1523.86 1530.65 1538.05 1576.87 1582.07 1585.31 1669.86 1679.77 1701.14 1724.65 1730.97 1738.42 1788.04 1876.17 1922.04 2002.12 2016.50 2027.85 2036.15 2075.29 2115.99 2221.65 2396.50 2433.99 3019.48 3130.80 4288.59 4321.22 4419.82 4421.60 4554.06 4555.74 4584.89 4599.57 4639.34 4648.11 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149538 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 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 26.395 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 0.165063D-68 -68.782351 -158.377217 Total V=0 0.281666D+17 16.449734 37.876912 Vib (Bot) 0.173501D-82 -82.760699 -190.563551 Vib (Bot) 1 0.339205D+01 0.530462 1.221433 Vib (Bot) 2 0.164816D+01 0.216999 0.499659 Vib (Bot) 3 0.146086D+01 0.164608 0.379025 Vib (Bot) 4 0.120410D+01 0.080663 0.185733 Vib (Bot) 5 0.903949D+00 -0.043856 -0.100982 Vib (Bot) 6 0.837191D+00 -0.077175 -0.177703 Vib (Bot) 7 0.754135D+00 -0.122551 -0.282184 Vib (Bot) 8 0.510107D+00 -0.292339 -0.673135 Vib (Bot) 9 0.459385D+00 -0.337823 -0.777867 Vib (Bot) 10 0.385048D+00 -0.414485 -0.954387 Vib (Bot) 11 0.327917D+00 -0.484237 -1.114996 Vib (Bot) 12 0.281460D+00 -0.550583 -1.267765 Vib (Bot) 13 0.261351D+00 -0.582777 -1.341893 Vib (Bot) 14 0.247852D+00 -0.605808 -1.394925 Vib (V=0) 0.296065D+03 2.471386 5.690578 Vib (V=0) 1 0.392870D+01 0.594249 1.368308 Vib (V=0) 2 0.222233D+01 0.346809 0.798558 Vib (V=0) 3 0.204406D+01 0.310493 0.714936 Vib (V=0) 4 0.180379D+01 0.256185 0.589888 Vib (V=0) 5 0.153302D+01 0.185547 0.427238 Vib (V=0) 6 0.147514D+01 0.168832 0.388750 Vib (V=0) 7 0.140483D+01 0.147624 0.339917 Vib (V=0) 8 0.121429D+01 0.084322 0.194159 Vib (V=0) 9 0.117900D+01 0.071512 0.164662 Vib (V=0) 10 0.113108D+01 0.053493 0.123173 Vib (V=0) 11 0.109794D+01 0.040578 0.093433 Vib (V=0) 12 0.107378D+01 0.030914 0.071182 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024510 0.056437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008032 13.834004 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002502 0.000001096 0.000003899 2 6 0.000003764 -0.000001824 0.000002097 3 6 -0.000013072 0.000007438 -0.000007869 4 6 0.000010454 0.000001695 0.000008945 5 6 0.000000765 -0.000007278 0.000000799 6 6 0.000013506 -0.000009742 -0.000020208 7 1 -0.000000141 -0.000000828 -0.000000564 8 1 0.000000498 0.000001587 -0.000000349 9 1 0.000000801 -0.000000463 -0.000001596 10 1 0.000000065 0.000001578 -0.000000172 11 1 0.000000068 -0.000000424 0.000000029 12 1 -0.000004363 0.000004635 0.000004198 13 1 -0.000000766 0.000000966 -0.000001203 14 1 -0.000001427 0.000000322 -0.000000651 15 6 -0.000017385 -0.000005561 0.000011003 16 6 -0.000002278 0.000008014 0.000001408 17 6 -0.000001465 -0.000000645 -0.000001409 18 8 -0.000000710 0.000001183 0.000000054 19 6 0.000008544 0.000005136 0.000000847 20 1 -0.000000739 0.000000758 0.000001564 21 1 0.000002856 -0.000001296 -0.000001104 22 8 -0.000001715 -0.000004307 -0.000000833 23 8 0.000000237 -0.000002038 0.000001114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020208 RMS 0.000005401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007902 RMS 0.000001052 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 --- -0.02933 0.00032 0.00109 0.00236 0.00287 Eigenvalues --- 0.00302 0.00364 0.00370 0.00642 0.00712 Eigenvalues --- 0.00751 0.00765 0.00832 0.00910 0.01032 Eigenvalues --- 0.01090 0.01139 0.01294 0.01354 0.01476 Eigenvalues --- 0.01512 0.01558 0.01596 0.01841 0.01980 Eigenvalues --- 0.02071 0.02305 0.02767 0.03013 0.03184 Eigenvalues --- 0.03225 0.03699 0.03921 0.04560 0.05575 Eigenvalues --- 0.05701 0.06925 0.08191 0.08887 0.12150 Eigenvalues --- 0.12975 0.16257 0.17900 0.21779 0.23460 Eigenvalues --- 0.23948 0.24332 0.25118 0.25845 0.26619 Eigenvalues --- 0.28037 0.28447 0.31347 0.32536 0.33446 Eigenvalues --- 0.34591 0.35809 0.37300 0.38597 0.44592 Eigenvalues --- 0.60480 0.91843 0.92814 Eigenvectors required to have negative eigenvalues: R24 R12 R30 R29 R13 1 -0.33841 -0.30872 -0.21318 -0.19654 -0.17949 R25 R5 R9 R14 D135 1 -0.16031 -0.15800 -0.15367 -0.14391 -0.12232 Angle between quadratic step and forces= 73.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004592 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 2.87631 0.00000 0.00000 0.00000 0.00000 2.87632 R2 2.81523 0.00000 0.00000 0.00002 0.00002 2.81524 R3 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R4 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R5 5.35540 0.00000 0.00000 -0.00020 -0.00020 5.35520 R6 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R7 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R8 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R9 5.35511 0.00000 0.00000 0.00009 0.00009 5.35520 R10 2.63505 -0.00001 0.00000 -0.00006 -0.00006 2.63499 R11 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R12 4.10113 0.00000 0.00000 0.00032 0.00032 4.10145 R13 5.34527 0.00000 0.00000 0.00016 0.00016 5.34543 R14 4.57950 0.00000 0.00000 0.00019 0.00019 4.57969 R15 2.63949 -0.00001 0.00000 0.00000 0.00000 2.63950 R16 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R17 4.97953 0.00000 0.00000 0.00006 0.00006 4.97959 R18 4.99614 0.00000 0.00000 -0.00009 -0.00009 4.99605 R19 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R20 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R21 4.97967 0.00000 0.00000 -0.00008 -0.00008 4.97959 R22 4.99607 0.00000 0.00000 -0.00003 -0.00003 4.99604 R23 2.08293 0.00000 0.00000 0.00001 0.00001 2.08295 R24 4.10171 0.00000 0.00000 -0.00026 -0.00026 4.10145 R25 4.57998 0.00000 0.00000 -0.00029 -0.00029 4.57969 R26 4.56611 0.00000 0.00000 -0.00007 -0.00007 4.56603 R27 5.21216 0.00000 0.00000 -0.00020 -0.00020 5.21196 R28 5.08910 0.00000 0.00000 -0.00002 -0.00002 5.08908 R29 4.83779 0.00000 0.00000 0.00026 0.00026 4.83805 R30 4.83807 0.00000 0.00000 -0.00002 -0.00002 4.83805 R31 5.21177 0.00000 0.00000 0.00019 0.00019 5.21196 R32 4.56608 0.00000 0.00000 -0.00005 -0.00005 4.56603 R33 5.08915 0.00000 0.00000 -0.00007 -0.00007 5.08909 R34 2.66476 0.00000 0.00000 -0.00003 -0.00003 2.66472 R35 2.81223 0.00000 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0.00000 -0.00009 -0.00009 -0.47227 D172 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D173 0.47224 0.00000 0.00000 -0.00010 -0.00010 0.47214 D174 -0.00600 0.00000 0.00000 -0.00016 -0.00016 -0.00616 D175 -1.85301 0.00000 0.00000 -0.00005 -0.00005 -1.85306 D176 1.79234 0.00000 0.00000 -0.00019 -0.00019 1.79216 D177 -0.46597 0.00000 0.00000 -0.00014 -0.00014 -0.46611 D178 0.00632 0.00000 0.00000 -0.00016 -0.00016 0.00616 D179 0.47845 0.00000 0.00000 -0.00015 -0.00015 0.47830 D180 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D181 -1.84680 0.00000 0.00000 -0.00010 -0.00010 -1.84690 D182 1.79855 0.00000 0.00000 -0.00024 -0.00024 1.79831 D183 1.38075 0.00000 0.00000 0.00004 0.00004 1.38079 D184 1.85304 0.00000 0.00000 0.00002 0.00002 1.85306 D185 2.32517 0.00000 0.00000 0.00003 0.00003 2.32520 D186 1.84693 0.00000 0.00000 -0.00003 -0.00003 1.84690 D187 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D188 -2.63791 0.00000 0.00000 -0.00006 -0.00006 -2.63797 D189 -2.26434 0.00000 0.00000 -0.00008 -0.00008 -2.26443 D190 -1.79205 0.00000 0.00000 -0.00010 -0.00010 -1.79216 D191 -1.31992 0.00000 0.00000 -0.00009 -0.00009 -1.32001 D192 -1.79816 0.00000 0.00000 -0.00015 -0.00015 -1.79831 D193 2.63802 0.00000 0.00000 -0.00004 -0.00004 2.63797 D194 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D195 -0.02701 0.00000 0.00000 -0.00005 -0.00005 -0.02705 D196 1.52391 0.00000 0.00000 0.00004 0.00004 1.52395 D197 -1.62060 0.00000 0.00000 0.00003 0.00003 -1.62057 D198 0.27486 0.00000 0.00000 -0.00012 -0.00012 0.27475 D199 1.82578 0.00000 0.00000 -0.00003 -0.00003 1.82575 D200 -1.31873 0.00000 0.00000 -0.00004 -0.00004 -1.31877 D201 0.38830 0.00000 0.00000 -0.00006 -0.00006 0.38824 D202 1.93922 0.00000 0.00000 0.00003 0.00003 1.93924 D203 -1.20529 0.00000 0.00000 0.00002 0.00002 -1.20527 D204 0.79537 0.00000 0.00000 -0.00005 -0.00005 0.79531 D205 2.34628 0.00000 0.00000 0.00003 0.00003 2.34631 D206 -0.79823 0.00000 0.00000 0.00003 0.00003 -0.79820 D207 -1.56078 0.00000 0.00000 -0.00015 -0.00015 -1.56092 D208 -0.00986 0.00000 0.00000 -0.00006 -0.00006 -0.00992 D209 3.12882 0.00000 0.00000 -0.00007 -0.00007 3.12875 D210 2.05065 0.00000 0.00000 -0.00005 -0.00005 2.05060 D211 -2.68162 0.00000 0.00000 0.00004 0.00004 -2.68159 D212 0.45706 0.00000 0.00000 0.00003 0.00003 0.45709 D213 0.02710 0.00000 0.00000 -0.00004 -0.00004 0.02706 D214 -1.52396 0.00000 0.00000 0.00002 0.00002 -1.52395 D215 1.62056 0.00000 0.00000 0.00000 0.00000 1.62057 D216 -0.27460 0.00000 0.00000 -0.00014 -0.00014 -0.27475 D217 -1.82567 0.00000 0.00000 -0.00008 -0.00008 -1.82575 D218 1.31886 0.00000 0.00000 -0.00009 -0.00009 1.31877 D219 -0.79528 0.00000 0.00000 -0.00003 -0.00003 -0.79531 D220 -2.34634 0.00000 0.00000 0.00003 0.00003 -2.34632 D221 0.79818 0.00000 0.00000 0.00001 0.00001 0.79820 D222 1.56105 0.00000 0.00000 -0.00013 -0.00013 1.56093 D223 0.00999 0.00000 0.00000 -0.00007 -0.00007 0.00992 D224 -3.12867 0.00000 0.00000 -0.00008 -0.00008 -3.12875 D225 -2.05062 0.00000 0.00000 0.00002 0.00002 -2.05060 D226 2.68151 0.00000 0.00000 0.00008 0.00008 2.68159 D227 -0.45715 0.00000 0.00000 0.00007 0.00007 -0.45709 D228 0.15527 0.00000 0.00000 -0.00012 -0.00012 0.15514 D229 -0.94354 0.00000 0.00000 -0.00004 -0.00004 -0.94358 D230 1.08265 0.00000 0.00000 -0.00005 -0.00005 1.08260 D231 -0.01616 0.00000 0.00000 0.00003 0.00003 -0.01613 D232 -2.06126 0.00000 0.00000 -0.00004 -0.00004 -2.06130 D233 3.12312 0.00000 0.00000 0.00004 0.00004 3.12316 D234 -1.08259 0.00000 0.00000 -0.00001 -0.00001 -1.08260 D235 2.06131 0.00000 0.00000 -0.00001 -0.00001 2.06130 D236 0.01611 0.00000 0.00000 0.00002 0.00002 0.01613 D237 -3.12318 0.00000 0.00000 0.00002 0.00002 -3.12316 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-4.466505D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4898 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1262 -DE/DX = 0.0 ! ! R4 R(1,13) 1.124 -DE/DX = 0.0 ! ! R5 R(1,15) 2.834 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4898 -DE/DX = 0.0 ! ! R7 R(2,8) 1.124 -DE/DX = 0.0 ! ! R8 R(2,14) 1.1262 -DE/DX = 0.0 ! ! R9 R(2,16) 2.8338 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R11 R(3,9) 1.1022 -DE/DX = 0.0 ! ! R12 R(3,16) 2.1702 -DE/DX = 0.0 ! ! R13 R(3,17) 2.8286 -DE/DX = 0.0 ! ! R14 R(3,21) 2.4234 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R16 R(4,10) 1.0995 -DE/DX = 0.0 ! ! R17 R(4,16) 2.6351 -DE/DX = 0.0 ! ! R18 R(4,21) 2.6438 -DE/DX = 0.0 ! ! R19 R(5,6) 1.3944 -DE/DX = 0.0 ! ! R20 R(5,11) 1.0995 -DE/DX = 0.0 ! ! R21 R(5,15) 2.6351 -DE/DX = 0.0 ! ! R22 R(5,20) 2.6438 -DE/DX = 0.0 ! ! R23 R(6,12) 1.1022 -DE/DX = 0.0 ! ! R24 R(6,15) 2.1705 -DE/DX = 0.0 ! ! R25 R(6,20) 2.4236 -DE/DX = 0.0 ! ! R26 R(8,17) 2.4163 -DE/DX = 0.0 ! ! R27 R(8,18) 2.7582 -DE/DX = 0.0 ! ! R28 R(8,23) 2.693 -DE/DX = 0.0 ! ! R29 R(9,16) 2.56 -DE/DX = 0.0 ! ! R30 R(12,15) 2.5602 -DE/DX = 0.0 ! ! R31 R(13,18) 2.7579 -DE/DX = 0.0 ! ! R32 R(13,19) 2.4163 -DE/DX = 0.0 ! ! R33 R(13,22) 2.6931 -DE/DX = 0.0 ! ! R34 R(15,16) 1.4101 -DE/DX = 0.0 ! ! R35 R(15,19) 1.4882 -DE/DX = 0.0 ! ! R36 R(15,20) 1.0926 -DE/DX = 0.0 ! ! R37 R(16,17) 1.4882 -DE/DX = 0.0 ! ! R38 R(16,21) 1.0926 -DE/DX = 0.0 ! ! R39 R(17,18) 1.4096 -DE/DX = 0.0 ! ! R40 R(17,23) 1.2205 -DE/DX = 0.0 ! ! R41 R(18,19) 1.4096 -DE/DX = 0.0 ! ! R42 R(19,22) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5174 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.157 -DE/DX = 0.0 ! ! A3 A(2,1,13) 110.0247 -DE/DX = 0.0 ! ! A4 A(2,1,15) 88.8664 -DE/DX = 0.0 ! ! A5 A(6,1,7) 107.3151 -DE/DX = 0.0 ! ! A6 A(6,1,13) 110.2465 -DE/DX = 0.0 ! ! A7 A(7,1,13) 106.2849 -DE/DX = 0.0 ! ! A8 A(7,1,15) 155.6259 -DE/DX = 0.0 ! ! A9 A(13,1,15) 81.4549 -DE/DX = 0.0 ! ! A10 A(1,2,3) 113.5175 -DE/DX = 0.0 ! ! A11 A(1,2,8) 110.0258 -DE/DX = 0.0 ! ! A12 A(1,2,14) 109.1567 -DE/DX = 0.0 ! ! A13 A(1,2,16) 88.87 -DE/DX = 0.0 ! ! A14 A(3,2,8) 110.2454 -DE/DX = 0.0 ! ! A15 A(3,2,14) 107.3156 -DE/DX = 0.0 ! ! A16 A(8,2,14) 106.2847 -DE/DX = 0.0 ! ! A17 A(8,2,16) 81.4587 -DE/DX = 0.0 ! ! A18 A(14,2,16) 155.6198 -DE/DX = 0.0 ! ! A19 A(2,3,4) 119.692 -DE/DX = 0.0 ! ! A20 A(2,3,9) 115.8565 -DE/DX = 0.0 ! ! A21 A(2,3,17) 79.4233 -DE/DX = 0.0 ! ! A22 A(2,3,21) 126.1902 -DE/DX = 0.0 ! ! A23 A(4,3,9) 120.4816 -DE/DX = 0.0 ! ! A24 A(4,3,17) 123.5183 -DE/DX = 0.0 ! ! A25 A(9,3,17) 85.4327 -DE/DX = 0.0 ! ! A26 A(9,3,21) 81.1863 -DE/DX = 0.0 ! ! A27 A(17,3,21) 49.9629 -DE/DX = 0.0 ! ! A28 A(3,4,5) 118.1152 -DE/DX = 0.0 ! ! A29 A(3,4,10) 120.7671 -DE/DX = 0.0 ! ! A30 A(5,4,10) 120.3966 -DE/DX = 0.0 ! ! A31 A(5,4,16) 90.1489 -DE/DX = 0.0 ! ! A32 A(5,4,21) 104.2057 -DE/DX = 0.0 ! ! A33 A(10,4,16) 115.7778 -DE/DX = 0.0 ! ! A34 A(10,4,21) 91.9103 -DE/DX = 0.0 ! ! A35 A(4,5,6) 118.1165 -DE/DX = 0.0 ! ! A36 A(4,5,11) 120.3952 -DE/DX = 0.0 ! ! A37 A(4,5,15) 90.1418 -DE/DX = 0.0 ! ! A38 A(4,5,20) 104.195 -DE/DX = 0.0 ! ! A39 A(6,5,11) 120.7674 -DE/DX = 0.0 ! ! A40 A(11,5,15) 115.7776 -DE/DX = 0.0 ! ! A41 A(11,5,20) 91.9103 -DE/DX = 0.0 ! ! A42 A(1,6,5) 119.6954 -DE/DX = 0.0 ! ! A43 A(1,6,12) 115.8599 -DE/DX = 0.0 ! ! A44 A(1,6,20) 126.1826 -DE/DX = 0.0 ! ! A45 A(5,6,12) 120.4832 -DE/DX = 0.0 ! ! A46 A(12,6,20) 81.1844 -DE/DX = 0.0 ! ! A47 A(2,8,17) 106.8174 -DE/DX = 0.0 ! ! A48 A(2,8,18) 112.0305 -DE/DX = 0.0 ! ! A49 A(2,8,23) 125.7819 -DE/DX = 0.0 ! ! A50 A(18,8,23) 48.3676 -DE/DX = 0.0 ! ! A51 A(1,13,18) 112.04 -DE/DX = 0.0 ! ! A52 A(1,13,19) 106.8208 -DE/DX = 0.0 ! ! A53 A(1,13,22) 125.7807 -DE/DX = 0.0 ! ! A54 A(18,13,22) 48.3696 -DE/DX = 0.0 ! ! A55 A(1,15,5) 54.1211 -DE/DX = 0.0 ! ! A56 A(1,15,12) 47.9499 -DE/DX = 0.0 ! ! A57 A(1,15,16) 91.1276 -DE/DX = 0.0 ! ! A58 A(1,15,19) 79.2568 -DE/DX = 0.0 ! ! A59 A(1,15,20) 120.3756 -DE/DX = 0.0 ! ! A60 A(5,15,12) 49.405 -DE/DX = 0.0 ! ! A61 A(5,15,16) 89.8552 -DE/DX = 0.0 ! ! A62 A(5,15,19) 130.9685 -DE/DX = 0.0 ! ! A63 A(6,15,16) 107.4361 -DE/DX = 0.0 ! ! A64 A(6,15,19) 99.5835 -DE/DX = 0.0 ! ! A65 A(12,15,16) 132.699 -DE/DX = 0.0 ! ! A66 A(12,15,19) 89.6195 -DE/DX = 0.0 ! ! A67 A(12,15,20) 74.6782 -DE/DX = 0.0 ! ! A68 A(16,15,19) 106.9872 -DE/DX = 0.0 ! ! A69 A(16,15,20) 125.9805 -DE/DX = 0.0 ! ! A70 A(19,15,20) 120.4125 -DE/DX = 0.0 ! ! A71 A(2,16,4) 54.1234 -DE/DX = 0.0 ! ! A72 A(2,16,9) 47.9522 -DE/DX = 0.0 ! ! A73 A(2,16,15) 91.136 -DE/DX = 0.0 ! ! A74 A(2,16,17) 79.2601 -DE/DX = 0.0 ! ! A75 A(2,16,21) 120.3771 -DE/DX = 0.0 ! ! A76 A(3,16,15) 107.4414 -DE/DX = 0.0 ! ! A77 A(4,16,9) 49.4075 -DE/DX = 0.0 ! ! A78 A(4,16,15) 89.8541 -DE/DX = 0.0 ! ! A79 A(4,16,17) 130.9772 -DE/DX = 0.0 ! ! A80 A(9,16,15) 132.7055 -DE/DX = 0.0 ! ! A81 A(9,16,17) 89.6298 -DE/DX = 0.0 ! ! A82 A(9,16,21) 74.6751 -DE/DX = 0.0 ! ! A83 A(15,16,17) 106.9847 -DE/DX = 0.0 ! ! A84 A(15,16,21) 125.9779 -DE/DX = 0.0 ! ! A85 A(17,16,21) 120.4105 -DE/DX = 0.0 ! ! A86 A(3,17,8) 47.7114 -DE/DX = 0.0 ! ! A87 A(3,17,18) 118.0997 -DE/DX = 0.0 ! ! A88 A(3,17,23) 105.6349 -DE/DX = 0.0 ! ! A89 A(8,17,16) 92.3473 -DE/DX = 0.0 ! ! A90 A(16,17,18) 109.0513 -DE/DX = 0.0 ! ! A91 A(16,17,23) 134.8491 -DE/DX = 0.0 ! ! A92 A(18,17,23) 116.0995 -DE/DX = 0.0 ! ! A93 A(8,18,13) 49.1003 -DE/DX = 0.0 ! ! A94 A(8,18,19) 100.8921 -DE/DX = 0.0 ! ! A95 A(13,18,17) 100.8894 -DE/DX = 0.0 ! ! A96 A(17,18,19) 107.9172 -DE/DX = 0.0 ! ! A97 A(13,19,15) 92.3518 -DE/DX = 0.0 ! ! A98 A(15,19,18) 109.0509 -DE/DX = 0.0 ! ! A99 A(15,19,22) 134.8503 -DE/DX = 0.0 ! ! A100 A(18,19,22) 116.0986 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0075 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 124.0832 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -119.649 -DE/DX = 0.0 ! ! D4 D(6,1,2,16) 43.5979 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 119.6637 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -116.2606 -DE/DX = 0.0 ! ! D7 D(7,1,2,14) 0.0072 -DE/DX = 0.0 ! ! D8 D(7,1,2,16) 163.254 -DE/DX = 0.0 ! ! D9 D(13,1,2,3) -124.0687 -DE/DX = 0.0 ! ! D10 D(13,1,2,8) 0.007 -DE/DX = 0.0 ! ! D11 D(13,1,2,14) 116.2748 -DE/DX = 0.0 ! ! D12 D(13,1,2,16) -80.4783 -DE/DX = 0.0 ! ! D13 D(15,1,2,3) -43.5886 -DE/DX = 0.0 ! ! D14 D(15,1,2,8) 80.487 -DE/DX = 0.0 ! ! D15 D(15,1,2,14) -163.2452 -DE/DX = 0.0 ! ! D16 D(15,1,2,16) 0.0017 -DE/DX = 0.0 ! ! D17 D(2,1,6,5) 32.8756 -DE/DX = 0.0 ! ! D18 D(2,1,6,12) -169.3978 -DE/DX = 0.0 ! ! D19 D(2,1,6,20) -71.1459 -DE/DX = 0.0 ! ! D20 D(7,1,6,5) -87.8241 -DE/DX = 0.0 ! ! D21 D(7,1,6,12) 69.9024 -DE/DX = 0.0 ! ! D22 D(7,1,6,20) 168.1543 -DE/DX = 0.0 ! ! D23 D(13,1,6,5) 156.8313 -DE/DX = 0.0 ! ! D24 D(13,1,6,12) -45.4421 -DE/DX = 0.0 ! ! D25 D(13,1,6,20) 52.8097 -DE/DX = 0.0 ! ! D26 D(2,1,13,18) 51.3473 -DE/DX = 0.0 ! ! D27 D(2,1,13,19) 83.5133 -DE/DX = 0.0 ! ! D28 D(2,1,13,22) 105.072 -DE/DX = 0.0 ! ! D29 D(6,1,13,18) -74.6044 -DE/DX = 0.0 ! ! D30 D(6,1,13,19) -42.4384 -DE/DX = 0.0 ! ! D31 D(6,1,13,22) -20.8797 -DE/DX = 0.0 ! ! D32 D(7,1,13,18) 169.4038 -DE/DX = 0.0 ! ! D33 D(7,1,13,19) -158.4302 -DE/DX = 0.0 ! ! D34 D(7,1,13,22) -136.8715 -DE/DX = 0.0 ! ! D35 D(15,1,13,18) -34.2908 -DE/DX = 0.0 ! ! D36 D(15,1,13,19) -2.1248 -DE/DX = 0.0 ! ! D37 D(15,1,13,22) 19.4339 -DE/DX = 0.0 ! ! D38 D(2,1,15,5) 89.002 -DE/DX = 0.0 ! ! D39 D(2,1,15,12) 153.5923 -DE/DX = 0.0 ! ! D40 D(2,1,15,16) -0.0035 -DE/DX = 0.0 ! ! D41 D(2,1,15,19) -107.0827 -DE/DX = 0.0 ! ! D42 D(2,1,15,20) 133.8375 -DE/DX = 0.0 ! ! D43 D(7,1,15,5) -49.7308 -DE/DX = 0.0 ! ! D44 D(7,1,15,12) 14.8594 -DE/DX = 0.0 ! ! D45 D(7,1,15,16) -138.7363 -DE/DX = 0.0 ! ! D46 D(7,1,15,19) 114.1845 -DE/DX = 0.0 ! ! D47 D(7,1,15,20) -4.8954 -DE/DX = 0.0 ! ! D48 D(13,1,15,5) -160.5529 -DE/DX = 0.0 ! ! D49 D(13,1,15,12) -95.9626 -DE/DX = 0.0 ! ! D50 D(13,1,15,16) 110.4416 -DE/DX = 0.0 ! ! D51 D(13,1,15,19) 3.3624 -DE/DX = 0.0 ! ! D52 D(13,1,15,20) -115.7174 -DE/DX = 0.0 ! ! D53 D(1,2,3,4) -32.8883 -DE/DX = 0.0 ! ! D54 D(1,2,3,9) 169.4082 -DE/DX = 0.0 ! ! D55 D(1,2,3,17) 89.8077 -DE/DX = 0.0 ! ! D56 D(1,2,3,21) 71.152 -DE/DX = 0.0 ! ! D57 D(8,2,3,4) -156.8447 -DE/DX = 0.0 ! ! D58 D(8,2,3,9) 45.4518 -DE/DX = 0.0 ! ! D59 D(8,2,3,17) -34.1487 -DE/DX = 0.0 ! ! D60 D(8,2,3,21) -52.8044 -DE/DX = 0.0 ! ! D61 D(14,2,3,4) 87.8114 -DE/DX = 0.0 ! ! D62 D(14,2,3,9) -69.8921 -DE/DX = 0.0 ! ! D63 D(14,2,3,17) -149.4925 -DE/DX = 0.0 ! ! D64 D(14,2,3,21) -168.1483 -DE/DX = 0.0 ! ! D65 D(1,2,8,17) -83.5112 -DE/DX = 0.0 ! ! D66 D(1,2,8,18) -51.3483 -DE/DX = 0.0 ! ! D67 D(1,2,8,23) -105.0649 -DE/DX = 0.0 ! ! D68 D(3,2,8,17) 42.4407 -DE/DX = 0.0 ! ! D69 D(3,2,8,18) 74.6035 -DE/DX = 0.0 ! ! D70 D(3,2,8,23) 20.8869 -DE/DX = 0.0 ! ! D71 D(14,2,8,17) 158.4322 -DE/DX = 0.0 ! ! D72 D(14,2,8,18) -169.405 -DE/DX = 0.0 ! ! D73 D(14,2,8,23) 136.8785 -DE/DX = 0.0 ! ! D74 D(16,2,8,17) 2.1321 -DE/DX = 0.0 ! ! D75 D(16,2,8,18) 34.2949 -DE/DX = 0.0 ! ! D76 D(16,2,8,23) -19.4217 -DE/DX = 0.0 ! ! D77 D(1,2,16,4) -89.0016 -DE/DX = 0.0 ! ! D78 D(1,2,16,9) -153.5931 -DE/DX = 0.0 ! ! D79 D(1,2,16,15) -0.0035 -DE/DX = 0.0 ! ! D80 D(1,2,16,17) 107.0715 -DE/DX = 0.0 ! ! D81 D(1,2,16,21) -133.8489 -DE/DX = 0.0 ! ! D82 D(8,2,16,4) 160.553 -DE/DX = 0.0 ! ! D83 D(8,2,16,9) 95.9615 -DE/DX = 0.0 ! ! D84 D(8,2,16,15) -110.4488 -DE/DX = 0.0 ! ! D85 D(8,2,16,17) -3.3739 -DE/DX = 0.0 ! ! D86 D(8,2,16,21) 115.7057 -DE/DX = 0.0 ! ! D87 D(14,2,16,4) 49.7271 -DE/DX = 0.0 ! ! D88 D(14,2,16,9) -14.8644 -DE/DX = 0.0 ! ! D89 D(14,2,16,15) 138.7252 -DE/DX = 0.0 ! ! D90 D(14,2,16,17) -114.1998 -DE/DX = 0.0 ! ! D91 D(14,2,16,21) 4.8798 -DE/DX = 0.0 ! ! D92 D(2,3,4,5) 34.3656 -DE/DX = 0.0 ! ! D93 D(2,3,4,10) -155.3249 -DE/DX = 0.0 ! ! D94 D(9,3,4,5) -168.9734 -DE/DX = 0.0 ! ! D95 D(9,3,4,10) 1.3361 -DE/DX = 0.0 ! ! D96 D(17,3,4,5) -62.7709 -DE/DX = 0.0 ! ! D97 D(17,3,4,10) 107.5386 -DE/DX = 0.0 ! ! D98 D(2,3,17,8) 19.3404 -DE/DX = 0.0 ! ! D99 D(2,3,17,18) -38.3359 -DE/DX = 0.0 ! ! D100 D(2,3,17,23) 93.5237 -DE/DX = 0.0 ! ! D101 D(4,3,17,8) 138.0735 -DE/DX = 0.0 ! ! D102 D(4,3,17,18) 80.3972 -DE/DX = 0.0 ! ! D103 D(4,3,17,23) -147.7432 -DE/DX = 0.0 ! ! D104 D(9,3,17,8) -98.0458 -DE/DX = 0.0 ! ! D105 D(9,3,17,18) -155.7221 -DE/DX = 0.0 ! ! D106 D(9,3,17,23) -23.8625 -DE/DX = 0.0 ! ! D107 D(21,3,17,8) 179.6345 -DE/DX = 0.0 ! ! D108 D(21,3,17,18) 121.9581 -DE/DX = 0.0 ! ! D109 D(21,3,17,23) -106.1822 -DE/DX = 0.0 ! ! D110 D(3,4,5,6) -0.0027 -DE/DX = 0.0 ! ! D111 D(3,4,5,11) 170.3452 -DE/DX = 0.0 ! ! D112 D(3,4,5,15) 49.9721 -DE/DX = 0.0 ! ! D113 D(3,4,5,20) 69.4953 -DE/DX = 0.0 ! ! D114 D(10,4,5,6) -170.3495 -DE/DX = 0.0 ! ! D115 D(10,4,5,11) -0.0016 -DE/DX = 0.0 ! ! D116 D(10,4,5,15) -120.3747 -DE/DX = 0.0 ! ! D117 D(10,4,5,20) -100.8515 -DE/DX = 0.0 ! ! D118 D(16,4,5,6) -49.9709 -DE/DX = 0.0 ! ! D119 D(16,4,5,11) 120.3771 -DE/DX = 0.0 ! ! D120 D(16,4,5,15) 0.004 -DE/DX = 0.0 ! ! D121 D(16,4,5,20) 19.5271 -DE/DX = 0.0 ! ! D122 D(21,4,5,6) -69.4922 -DE/DX = 0.0 ! ! D123 D(21,4,5,11) 100.8558 -DE/DX = 0.0 ! ! D124 D(21,4,5,15) -19.5173 -DE/DX = 0.0 ! ! D125 D(21,4,5,20) 0.0058 -DE/DX = 0.0 ! ! D126 D(5,4,16,2) 91.5002 -DE/DX = 0.0 ! ! D127 D(5,4,16,9) 153.5459 -DE/DX = 0.0 ! ! D128 D(5,4,16,15) -0.0074 -DE/DX = 0.0 ! ! D129 D(5,4,16,17) 112.6186 -DE/DX = 0.0 ! ! D130 D(10,4,16,2) -144.2255 -DE/DX = 0.0 ! ! D131 D(10,4,16,9) -82.1797 -DE/DX = 0.0 ! ! D132 D(10,4,16,15) 124.2669 -DE/DX = 0.0 ! ! D133 D(10,4,16,17) -123.107 -DE/DX = 0.0 ! ! D134 D(16,4,21,3) 59.1567 -DE/DX = 0.0 ! ! D135 D(4,5,6,1) -34.3582 -DE/DX = 0.0 ! ! D136 D(4,5,6,12) 168.9563 -DE/DX = 0.0 ! ! D137 D(11,5,6,1) 155.3313 -DE/DX = 0.0 ! ! D138 D(11,5,6,12) -1.3542 -DE/DX = 0.0 ! ! D139 D(4,5,15,1) -91.5039 -DE/DX = 0.0 ! ! D140 D(4,5,15,12) -153.5488 -DE/DX = 0.0 ! ! D141 D(4,5,15,16) -0.0074 -DE/DX = 0.0 ! ! D142 D(4,5,15,19) -112.6347 -DE/DX = 0.0 ! ! D143 D(11,5,15,1) 144.2276 -DE/DX = 0.0 ! ! D144 D(11,5,15,12) 82.1827 -DE/DX = 0.0 ! ! D145 D(11,5,15,16) -124.2759 -DE/DX = 0.0 ! ! D146 D(11,5,15,19) 123.0968 -DE/DX = 0.0 ! ! D147 D(15,6,20,5) 110.5522 -DE/DX = 0.0 ! ! D148 D(2,8,17,3) -26.7927 -DE/DX = 0.0 ! ! D149 D(2,8,17,16) -4.0206 -DE/DX = 0.0 ! ! D150 D(2,8,18,13) 53.7706 -DE/DX = 0.0 ! ! D151 D(2,8,18,19) 18.5888 -DE/DX = 0.0 ! ! D152 D(23,8,18,13) 172.7332 -DE/DX = 0.0 ! ! D153 D(23,8,18,19) 137.5514 -DE/DX = 0.0 ! ! D154 D(1,13,18,8) -53.7714 -DE/DX = 0.0 ! ! D155 D(1,13,18,17) -18.5986 -DE/DX = 0.0 ! ! D156 D(22,13,18,8) -172.7248 -DE/DX = 0.0 ! ! D157 D(22,13,18,17) -137.552 -DE/DX = 0.0 ! ! D158 D(1,13,19,15) 4.0071 -DE/DX = 0.0 ! ! D159 D(1,15,16,2) 0.0019 -DE/DX = 0.0 ! ! D160 D(1,15,16,3) 27.0622 -DE/DX = 0.0 ! ! D161 D(1,15,16,4) 54.1134 -DE/DX = 0.0 ! ! D162 D(1,15,16,9) 26.7122 -DE/DX = 0.0 ! ! D163 D(1,15,16,17) -79.1136 -DE/DX = 0.0 ! ! D164 D(1,15,16,21) 129.7496 -DE/DX = 0.0 ! ! D165 D(5,15,16,2) -54.1076 -DE/DX = 0.0 ! ! D166 D(5,15,16,3) -27.0472 -DE/DX = 0.0 ! ! D167 D(5,15,16,4) 0.0039 -DE/DX = 0.0 ! ! D168 D(5,15,16,9) -27.3972 -DE/DX = 0.0 ! ! D169 D(5,15,16,17) -133.223 -DE/DX = 0.0 ! ! D170 D(5,15,16,21) 75.6401 -DE/DX = 0.0 ! ! D171 D(6,15,16,2) -27.0541 -DE/DX = 0.0 ! ! D172 D(6,15,16,3) 0.0062 -DE/DX = 0.0 ! ! D173 D(6,15,16,4) 27.0574 -DE/DX = 0.0 ! ! D174 D(6,15,16,9) -0.3438 -DE/DX = 0.0 ! ! D175 D(6,15,16,17) -106.1696 -DE/DX = 0.0 ! ! D176 D(6,15,16,21) 102.6936 -DE/DX = 0.0 ! ! D177 D(12,15,16,2) -26.6982 -DE/DX = 0.0 ! ! D178 D(12,15,16,3) 0.3621 -DE/DX = 0.0 ! ! D179 D(12,15,16,4) 27.4133 -DE/DX = 0.0 ! ! D180 D(12,15,16,9) 0.0122 -DE/DX = 0.0 ! ! D181 D(12,15,16,17) -105.8136 -DE/DX = 0.0 ! ! D182 D(12,15,16,21) 103.0495 -DE/DX = 0.0 ! ! D183 D(19,15,16,2) 79.1111 -DE/DX = 0.0 ! ! D184 D(19,15,16,3) 106.1715 -DE/DX = 0.0 ! ! D185 D(19,15,16,4) 133.2226 -DE/DX = 0.0 ! ! D186 D(19,15,16,9) 105.8215 -DE/DX = 0.0 ! ! D187 D(19,15,16,17) -0.0043 -DE/DX = 0.0 ! ! D188 D(19,15,16,21) -151.1412 -DE/DX = 0.0 ! ! D189 D(20,15,16,2) -129.7374 -DE/DX = 0.0 ! ! D190 D(20,15,16,3) -102.677 -DE/DX = 0.0 ! ! D191 D(20,15,16,4) -75.6258 -DE/DX = 0.0 ! ! D192 D(20,15,16,9) -103.027 -DE/DX = 0.0 ! ! D193 D(20,15,16,17) 151.1472 -DE/DX = 0.0 ! ! D194 D(20,15,16,21) 0.0104 -DE/DX = 0.0 ! ! D195 D(1,15,19,13) -1.5474 -DE/DX = 0.0 ! ! D196 D(1,15,19,18) 87.3135 -DE/DX = 0.0 ! ! D197 D(1,15,19,22) -92.8535 -DE/DX = 0.0 ! ! D198 D(5,15,19,13) 15.7485 -DE/DX = 0.0 ! ! D199 D(5,15,19,18) 104.6094 -DE/DX = 0.0 ! ! D200 D(5,15,19,22) -75.5575 -DE/DX = 0.0 ! ! D201 D(6,15,19,13) 22.248 -DE/DX = 0.0 ! ! D202 D(6,15,19,18) 111.1089 -DE/DX = 0.0 ! ! D203 D(6,15,19,22) -69.0581 -DE/DX = 0.0 ! ! D204 D(12,15,19,13) 45.5711 -DE/DX = 0.0 ! ! D205 D(12,15,19,18) 134.4319 -DE/DX = 0.0 ! ! D206 D(12,15,19,22) -45.735 -DE/DX = 0.0 ! ! D207 D(16,15,19,13) -89.426 -DE/DX = 0.0 ! ! D208 D(16,15,19,18) -0.5651 -DE/DX = 0.0 ! ! D209 D(16,15,19,22) 179.2679 -DE/DX = 0.0 ! ! D210 D(20,15,19,13) 117.4935 -DE/DX = 0.0 ! ! D211 D(20,15,19,18) -153.6456 -DE/DX = 0.0 ! ! D212 D(20,15,19,22) 26.1874 -DE/DX = 0.0 ! ! D213 D(2,16,17,8) 1.5527 -DE/DX = 0.0 ! ! D214 D(2,16,17,18) -87.3167 -DE/DX = 0.0 ! ! D215 D(2,16,17,23) 92.8514 -DE/DX = 0.0 ! ! D216 D(4,16,17,8) -15.7337 -DE/DX = 0.0 ! ! D217 D(4,16,17,18) -104.603 -DE/DX = 0.0 ! ! D218 D(4,16,17,23) 75.565 -DE/DX = 0.0 ! ! D219 D(9,16,17,8) -45.5661 -DE/DX = 0.0 ! ! D220 D(9,16,17,18) -134.4355 -DE/DX = 0.0 ! ! D221 D(9,16,17,23) 45.7326 -DE/DX = 0.0 ! ! D222 D(15,16,17,8) 89.4417 -DE/DX = 0.0 ! ! D223 D(15,16,17,18) 0.5724 -DE/DX = 0.0 ! ! D224 D(15,16,17,23) -179.2596 -DE/DX = 0.0 ! ! D225 D(21,16,17,8) -117.4916 -DE/DX = 0.0 ! ! D226 D(21,16,17,18) 153.639 -DE/DX = 0.0 ! ! D227 D(21,16,17,23) -26.1929 -DE/DX = 0.0 ! ! D228 D(3,17,18,13) 8.8961 -DE/DX = 0.0 ! ! D229 D(3,17,18,19) -54.0611 -DE/DX = 0.0 ! ! D230 D(16,17,18,13) 62.0313 -DE/DX = 0.0 ! ! D231 D(16,17,18,19) -0.9259 -DE/DX = 0.0 ! ! D232 D(23,17,18,13) -118.1014 -DE/DX = 0.0 ! ! D233 D(23,17,18,19) 178.9415 -DE/DX = 0.0 ! ! D234 D(8,18,19,15) -62.0276 -DE/DX = 0.0 ! ! D235 D(8,18,19,22) 118.1042 -DE/DX = 0.0 ! ! D236 D(17,18,19,15) 0.9232 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 17:18:26 2012.