Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64985/Gau-16328.inp -scrdir=/home/scan-user-1/run/64985/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 16329. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: EM64L-G09RevC.01 23-Sep-2011 30-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2851645.cx1b/rwf -------------------------------------------- # opt=(calcfc,ts,modredundant) freq hf/3-21g -------------------------------------------- 1/5=1,10=4,18=120,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=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=4,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=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; --------------- Exo opt+freq HF --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.38384 -1.35936 0.1422 C -1.38306 1.35962 0.14309 C 0.29944 0.69937 -1.11123 H -0.09016 1.35614 -1.89191 H -1.21435 2.44402 0.03953 H -1.21574 -2.44379 0.03791 C -0.96097 0.76049 1.4392 H 0.05219 1.14521 1.73716 H -1.68006 1.12888 2.22422 C -0.96154 -0.76134 1.43876 H 0.05125 -1.14703 1.73669 H -1.68109 -1.12964 2.22341 C 0.29928 -0.69922 -1.11133 H -0.09034 -1.35578 -1.89217 C 1.42244 -1.13947 -0.2379 C 1.42273 1.13928 -0.2378 O 2.07142 -0.0002 0.28069 O 1.88022 -2.21968 0.09736 O 1.88079 2.21935 0.09752 C -2.29527 0.70435 -0.66483 H -2.88594 1.25136 -1.41384 C -2.29565 -0.70305 -0.66531 H -2.88657 -1.24925 -1.41473 The following ModRedundant input section has been read: B 1 13 D B 2 3 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.1023 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.489 calculate D2E/DX2 analytically ! ! R3 R(1,13) 2.2 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.4108 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.8404 calculate D2E/DX2 analytically ! ! R6 R(1,22) 1.3836 calculate D2E/DX2 analytically ! ! R7 R(2,3) 2.2 calculate D2E/DX2 analytically ! ! R8 R(2,4) 2.411 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(2,7) 1.489 calculate D2E/DX2 analytically ! ! R11 R(2,16) 2.8401 calculate D2E/DX2 analytically ! ! R12 R(2,20) 1.3836 calculate D2E/DX2 analytically ! ! R13 R(3,4) 1.0921 calculate D2E/DX2 analytically ! ! R14 R(3,5) 2.5806 calculate D2E/DX2 analytically ! ! R15 R(3,7) 2.8455 calculate D2E/DX2 analytically ! ! R16 R(3,13) 1.3986 calculate D2E/DX2 analytically ! ! R17 R(3,16) 1.4894 calculate D2E/DX2 analytically ! ! R18 R(3,20) 2.6328 calculate D2E/DX2 analytically ! ! R19 R(4,20) 2.6064 calculate D2E/DX2 analytically ! ! R20 R(6,13) 2.5806 calculate D2E/DX2 analytically ! ! R21 R(7,8) 1.124 calculate D2E/DX2 analytically ! ! R22 R(7,9) 1.1265 calculate D2E/DX2 analytically ! ! R23 R(7,10) 1.5218 calculate D2E/DX2 analytically ! ! R24 R(8,16) 2.4039 calculate D2E/DX2 analytically ! ! R25 R(8,17) 2.7405 calculate D2E/DX2 analytically ! ! R26 R(8,19) 2.6807 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.124 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.1265 calculate D2E/DX2 analytically ! ! R29 R(10,13) 2.8454 calculate D2E/DX2 analytically ! ! R30 R(11,15) 2.404 calculate D2E/DX2 analytically ! ! R31 R(11,17) 2.7416 calculate D2E/DX2 analytically ! ! R32 R(11,18) 2.6801 calculate D2E/DX2 analytically ! ! R33 R(13,14) 1.0921 calculate D2E/DX2 analytically ! ! R34 R(13,15) 1.4894 calculate D2E/DX2 analytically ! ! R35 R(13,22) 2.633 calculate D2E/DX2 analytically ! ! R36 R(14,22) 2.6067 calculate D2E/DX2 analytically ! ! R37 R(15,17) 1.41 calculate D2E/DX2 analytically ! ! R38 R(15,18) 1.2202 calculate D2E/DX2 analytically ! ! R39 R(16,17) 1.41 calculate D2E/DX2 analytically ! ! R40 R(16,19) 1.2202 calculate D2E/DX2 analytically ! ! R41 R(20,21) 1.0996 calculate D2E/DX2 analytically ! ! R42 R(20,22) 1.4074 calculate D2E/DX2 analytically ! ! R43 R(22,23) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(6,1,10) 115.7377 calculate D2E/DX2 analytically ! ! A2 A(6,1,14) 80.7816 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 84.9996 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 120.7934 calculate D2E/DX2 analytically ! ! A5 A(10,1,14) 125.5949 calculate D2E/DX2 analytically ! ! A6 A(10,1,15) 78.7687 calculate D2E/DX2 analytically ! ! A7 A(10,1,22) 120.306 calculate D2E/DX2 analytically ! ! A8 A(14,1,15) 49.9737 calculate D2E/DX2 analytically ! ! A9 A(15,1,22) 122.4313 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 80.7963 calculate D2E/DX2 analytically ! ! A11 A(4,2,7) 125.6008 calculate D2E/DX2 analytically ! ! A12 A(4,2,16) 49.9774 calculate D2E/DX2 analytically ! ! A13 A(5,2,7) 115.7361 calculate D2E/DX2 analytically ! ! A14 A(5,2,16) 84.9814 calculate D2E/DX2 analytically ! ! A15 A(5,2,20) 120.7945 calculate D2E/DX2 analytically ! ! A16 A(7,2,16) 78.7828 calculate D2E/DX2 analytically ! ! A17 A(7,2,20) 120.3075 calculate D2E/DX2 analytically ! ! A18 A(16,2,20) 122.4325 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 107.4616 calculate D2E/DX2 analytically ! ! A20 A(4,3,5) 72.7181 calculate D2E/DX2 analytically ! ! A21 A(4,3,7) 118.0213 calculate D2E/DX2 analytically ! ! A22 A(4,3,13) 126.9637 calculate D2E/DX2 analytically ! ! A23 A(4,3,16) 120.7083 calculate D2E/DX2 analytically ! ! A24 A(5,3,7) 47.6213 calculate D2E/DX2 analytically ! ! A25 A(5,3,13) 132.5337 calculate D2E/DX2 analytically ! ! A26 A(5,3,16) 88.9242 calculate D2E/DX2 analytically ! ! A27 A(5,3,20) 49.0811 calculate D2E/DX2 analytically ! ! A28 A(7,3,13) 91.2315 calculate D2E/DX2 analytically ! ! A29 A(7,3,16) 78.586 calculate D2E/DX2 analytically ! ! A30 A(7,3,20) 53.9468 calculate D2E/DX2 analytically ! ! A31 A(13,3,16) 107.1873 calculate D2E/DX2 analytically ! ! A32 A(13,3,20) 90.1027 calculate D2E/DX2 analytically ! ! A33 A(16,3,20) 130.0385 calculate D2E/DX2 analytically ! ! A34 A(2,7,8) 110.3992 calculate D2E/DX2 analytically ! ! A35 A(2,7,9) 107.101 calculate D2E/DX2 analytically ! ! A36 A(2,7,10) 113.7043 calculate D2E/DX2 analytically ! ! A37 A(3,7,8) 81.1225 calculate D2E/DX2 analytically ! ! A38 A(3,7,9) 156.113 calculate D2E/DX2 analytically ! ! A39 A(3,7,10) 88.7639 calculate D2E/DX2 analytically ! ! A40 A(8,7,9) 106.1846 calculate D2E/DX2 analytically ! ! A41 A(8,7,10) 110.0423 calculate D2E/DX2 analytically ! ! A42 A(9,7,10) 109.0856 calculate D2E/DX2 analytically ! ! A43 A(7,8,16) 107.1749 calculate D2E/DX2 analytically ! ! A44 A(7,8,17) 112.3473 calculate D2E/DX2 analytically ! ! A45 A(7,8,19) 126.1507 calculate D2E/DX2 analytically ! ! A46 A(17,8,19) 48.6851 calculate D2E/DX2 analytically ! ! A47 A(1,10,7) 113.7033 calculate D2E/DX2 analytically ! ! A48 A(1,10,11) 110.3993 calculate D2E/DX2 analytically ! ! A49 A(1,10,12) 107.1006 calculate D2E/DX2 analytically ! ! A50 A(7,10,11) 110.0438 calculate D2E/DX2 analytically ! ! A51 A(7,10,12) 109.0855 calculate D2E/DX2 analytically ! ! A52 A(7,10,13) 88.7545 calculate D2E/DX2 analytically ! ! A53 A(11,10,12) 106.1844 calculate D2E/DX2 analytically ! ! A54 A(11,10,13) 81.1281 calculate D2E/DX2 analytically ! ! A55 A(12,10,13) 156.1184 calculate D2E/DX2 analytically ! ! A56 A(10,11,15) 107.1672 calculate D2E/DX2 analytically ! ! A57 A(10,11,17) 112.3127 calculate D2E/DX2 analytically ! ! A58 A(10,11,18) 126.166 calculate D2E/DX2 analytically ! ! A59 A(17,11,18) 48.6791 calculate D2E/DX2 analytically ! ! A60 A(1,13,3) 107.4642 calculate D2E/DX2 analytically ! ! A61 A(3,13,6) 132.5368 calculate D2E/DX2 analytically ! ! A62 A(3,13,10) 91.2501 calculate D2E/DX2 analytically ! ! A63 A(3,13,14) 126.9637 calculate D2E/DX2 analytically ! ! A64 A(3,13,15) 107.1858 calculate D2E/DX2 analytically ! ! A65 A(3,13,22) 90.0891 calculate D2E/DX2 analytically ! ! A66 A(6,13,10) 47.6229 calculate D2E/DX2 analytically ! ! A67 A(6,13,14) 72.6942 calculate D2E/DX2 analytically ! ! A68 A(6,13,15) 88.9532 calculate D2E/DX2 analytically ! ! A69 A(6,13,22) 49.0793 calculate D2E/DX2 analytically ! ! A70 A(10,13,14) 118.0076 calculate D2E/DX2 analytically ! ! A71 A(10,13,15) 78.5875 calculate D2E/DX2 analytically ! ! A72 A(10,13,22) 53.9461 calculate D2E/DX2 analytically ! ! A73 A(14,13,15) 120.7072 calculate D2E/DX2 analytically ! ! A74 A(15,13,22) 130.0498 calculate D2E/DX2 analytically ! ! A75 A(1,15,11) 47.6482 calculate D2E/DX2 analytically ! ! A76 A(1,15,17) 117.9091 calculate D2E/DX2 analytically ! ! A77 A(1,15,18) 105.3886 calculate D2E/DX2 analytically ! ! A78 A(11,15,13) 93.0085 calculate D2E/DX2 analytically ! ! A79 A(13,15,17) 108.902 calculate D2E/DX2 analytically ! ! A80 A(13,15,18) 134.8906 calculate D2E/DX2 analytically ! ! A81 A(17,15,18) 116.2049 calculate D2E/DX2 analytically ! ! A82 A(2,16,8) 47.6535 calculate D2E/DX2 analytically ! ! A83 A(2,16,17) 117.8976 calculate D2E/DX2 analytically ! ! A84 A(2,16,19) 105.3873 calculate D2E/DX2 analytically ! ! A85 A(3,16,8) 93.011 calculate D2E/DX2 analytically ! ! A86 A(3,16,17) 108.9013 calculate D2E/DX2 analytically ! ! A87 A(3,16,19) 134.8907 calculate D2E/DX2 analytically ! ! A88 A(17,16,19) 116.2055 calculate D2E/DX2 analytically ! ! A89 A(8,17,11) 49.4332 calculate D2E/DX2 analytically ! ! A90 A(8,17,15) 101.189 calculate D2E/DX2 analytically ! ! A91 A(11,17,16) 101.2065 calculate D2E/DX2 analytically ! ! A92 A(15,17,16) 107.8176 calculate D2E/DX2 analytically ! ! A93 A(2,20,21) 121.0859 calculate D2E/DX2 analytically ! ! A94 A(2,20,22) 118.2936 calculate D2E/DX2 analytically ! ! A95 A(3,20,21) 114.5088 calculate D2E/DX2 analytically ! ! A96 A(3,20,22) 89.9037 calculate D2E/DX2 analytically ! ! A97 A(4,20,21) 90.5368 calculate D2E/DX2 analytically ! ! A98 A(4,20,22) 104.4861 calculate D2E/DX2 analytically ! ! A99 A(21,20,22) 119.8071 calculate D2E/DX2 analytically ! ! A100 A(1,22,20) 118.2932 calculate D2E/DX2 analytically ! ! A101 A(1,22,23) 121.0849 calculate D2E/DX2 analytically ! ! A102 A(13,22,20) 89.9045 calculate D2E/DX2 analytically ! ! A103 A(13,22,23) 114.5127 calculate D2E/DX2 analytically ! ! A104 A(14,22,20) 104.4977 calculate D2E/DX2 analytically ! ! A105 A(14,22,23) 90.5438 calculate D2E/DX2 analytically ! ! A106 A(20,22,23) 119.8084 calculate D2E/DX2 analytically ! ! D1 D(6,1,10,7) 168.8264 calculate D2E/DX2 analytically ! ! D2 D(6,1,10,11) 44.5884 calculate D2E/DX2 analytically ! ! D3 D(6,1,10,12) -70.5968 calculate D2E/DX2 analytically ! ! D4 D(14,1,10,7) 71.567 calculate D2E/DX2 analytically ! ! D5 D(14,1,10,11) -52.6711 calculate D2E/DX2 analytically ! ! D6 D(14,1,10,12) -167.8563 calculate D2E/DX2 analytically ! ! D7 D(15,1,10,7) 90.0349 calculate D2E/DX2 analytically ! ! D8 D(15,1,10,11) -34.2031 calculate D2E/DX2 analytically ! ! D9 D(15,1,10,12) -149.3883 calculate D2E/DX2 analytically ! ! D10 D(22,1,10,7) -31.1124 calculate D2E/DX2 analytically ! ! D11 D(22,1,10,11) -155.3504 calculate D2E/DX2 analytically ! ! D12 D(22,1,10,12) 89.4644 calculate D2E/DX2 analytically ! ! D13 D(6,1,15,11) -98.0327 calculate D2E/DX2 analytically ! ! D14 D(6,1,15,17) -155.3797 calculate D2E/DX2 analytically ! ! D15 D(6,1,15,18) -23.7688 calculate D2E/DX2 analytically ! ! D16 D(10,1,15,11) 19.4704 calculate D2E/DX2 analytically ! ! D17 D(10,1,15,17) -37.8766 calculate D2E/DX2 analytically ! ! D18 D(10,1,15,18) 93.7343 calculate D2E/DX2 analytically ! ! D19 D(14,1,15,11) 179.8137 calculate D2E/DX2 analytically ! ! D20 D(14,1,15,17) 122.4667 calculate D2E/DX2 analytically ! ! D21 D(14,1,15,18) -105.9224 calculate D2E/DX2 analytically ! ! D22 D(22,1,15,11) 138.3759 calculate D2E/DX2 analytically ! ! D23 D(22,1,15,17) 81.0289 calculate D2E/DX2 analytically ! ! D24 D(22,1,15,18) -147.3602 calculate D2E/DX2 analytically ! ! D25 D(6,1,22,20) -168.4594 calculate D2E/DX2 analytically ! ! D26 D(6,1,22,23) 1.191 calculate D2E/DX2 analytically ! ! D27 D(10,1,22,20) 32.4934 calculate D2E/DX2 analytically ! ! D28 D(10,1,22,23) -157.8562 calculate D2E/DX2 analytically ! ! D29 D(15,1,22,20) -63.4814 calculate D2E/DX2 analytically ! ! D30 D(15,1,22,23) 106.169 calculate D2E/DX2 analytically ! ! D31 D(4,2,7,8) 52.6785 calculate D2E/DX2 analytically ! ! D32 D(4,2,7,9) 167.864 calculate D2E/DX2 analytically ! ! D33 D(4,2,7,10) -71.5582 calculate D2E/DX2 analytically ! ! D34 D(5,2,7,8) -44.6031 calculate D2E/DX2 analytically ! ! D35 D(5,2,7,9) 70.5824 calculate D2E/DX2 analytically ! ! D36 D(5,2,7,10) -168.8397 calculate D2E/DX2 analytically ! ! D37 D(16,2,7,8) 34.1755 calculate D2E/DX2 analytically ! ! D38 D(16,2,7,9) 149.361 calculate D2E/DX2 analytically ! ! D39 D(16,2,7,10) -90.0611 calculate D2E/DX2 analytically ! ! D40 D(20,2,7,8) 155.3323 calculate D2E/DX2 analytically ! ! D41 D(20,2,7,9) -89.4821 calculate D2E/DX2 analytically ! ! D42 D(20,2,7,10) 31.0957 calculate D2E/DX2 analytically ! ! D43 D(4,2,16,8) -179.7635 calculate D2E/DX2 analytically ! ! D44 D(4,2,16,17) -122.4757 calculate D2E/DX2 analytically ! ! D45 D(4,2,16,19) 105.9235 calculate D2E/DX2 analytically ! ! D46 D(5,2,16,8) 98.0484 calculate D2E/DX2 analytically ! ! D47 D(5,2,16,17) 155.3362 calculate D2E/DX2 analytically ! ! D48 D(5,2,16,19) 23.7354 calculate D2E/DX2 analytically ! ! D49 D(7,2,16,8) -19.455 calculate D2E/DX2 analytically ! ! D50 D(7,2,16,17) 37.8327 calculate D2E/DX2 analytically ! ! D51 D(7,2,16,19) -93.7681 calculate D2E/DX2 analytically ! ! D52 D(20,2,16,8) -138.3712 calculate D2E/DX2 analytically ! ! D53 D(20,2,16,17) -81.0834 calculate D2E/DX2 analytically ! ! D54 D(20,2,16,19) 147.3158 calculate D2E/DX2 analytically ! ! D55 D(5,2,20,21) -1.1923 calculate D2E/DX2 analytically ! ! D56 D(5,2,20,22) 168.4583 calculate D2E/DX2 analytically ! ! D57 D(7,2,20,21) 157.8578 calculate D2E/DX2 analytically ! ! D58 D(7,2,20,22) -32.4915 calculate D2E/DX2 analytically ! ! D59 D(16,2,20,21) -106.1464 calculate D2E/DX2 analytically ! ! D60 D(16,2,20,22) 63.5042 calculate D2E/DX2 analytically ! ! D61 D(20,3,4,2) 30.1498 calculate D2E/DX2 analytically ! ! D62 D(4,3,7,8) -115.6637 calculate D2E/DX2 analytically ! ! D63 D(4,3,7,9) -5.543 calculate D2E/DX2 analytically ! ! D64 D(4,3,7,10) 133.8295 calculate D2E/DX2 analytically ! ! D65 D(5,3,7,8) -95.9085 calculate D2E/DX2 analytically ! ! D66 D(5,3,7,9) 14.2121 calculate D2E/DX2 analytically ! ! D67 D(5,3,7,10) 153.5846 calculate D2E/DX2 analytically ! ! D68 D(13,3,7,8) 110.4876 calculate D2E/DX2 analytically ! ! D69 D(13,3,7,9) -139.3918 calculate D2E/DX2 analytically ! ! D70 D(13,3,7,10) -0.0193 calculate D2E/DX2 analytically ! ! D71 D(16,3,7,8) 3.1988 calculate D2E/DX2 analytically ! ! D72 D(16,3,7,9) 113.3194 calculate D2E/DX2 analytically ! ! D73 D(16,3,7,10) -107.3081 calculate D2E/DX2 analytically ! ! D74 D(20,3,7,8) -160.282 calculate D2E/DX2 analytically ! ! D75 D(20,3,7,9) -50.1614 calculate D2E/DX2 analytically ! ! D76 D(20,3,7,10) 89.2111 calculate D2E/DX2 analytically ! ! D77 D(2,3,13,1) 0.0228 calculate D2E/DX2 analytically ! ! D78 D(2,3,13,6) -0.4867 calculate D2E/DX2 analytically ! ! D79 D(2,3,13,10) -26.9887 calculate D2E/DX2 analytically ! ! D80 D(2,3,13,14) 100.1876 calculate D2E/DX2 analytically ! ! D81 D(2,3,13,15) -105.4272 calculate D2E/DX2 analytically ! ! D82 D(2,3,13,22) 26.9499 calculate D2E/DX2 analytically ! ! D83 D(4,3,13,1) -100.1557 calculate D2E/DX2 analytically ! ! D84 D(4,3,13,6) -100.6652 calculate D2E/DX2 analytically ! ! D85 D(4,3,13,10) -127.1672 calculate D2E/DX2 analytically ! ! D86 D(4,3,13,14) 0.0091 calculate D2E/DX2 analytically ! ! D87 D(4,3,13,15) 154.3943 calculate D2E/DX2 analytically ! ! D88 D(4,3,13,22) -73.2286 calculate D2E/DX2 analytically ! ! D89 D(5,3,13,1) 0.5551 calculate D2E/DX2 analytically ! ! D90 D(5,3,13,6) 0.0457 calculate D2E/DX2 analytically ! ! D91 D(5,3,13,10) -26.4563 calculate D2E/DX2 analytically ! ! D92 D(5,3,13,14) 100.72 calculate D2E/DX2 analytically ! ! D93 D(5,3,13,15) -104.8949 calculate D2E/DX2 analytically ! ! D94 D(5,3,13,22) 27.4822 calculate D2E/DX2 analytically ! ! D95 D(7,3,13,1) 27.0218 calculate D2E/DX2 analytically ! ! D96 D(7,3,13,6) 26.5123 calculate D2E/DX2 analytically ! ! D97 D(7,3,13,10) 0.0103 calculate D2E/DX2 analytically ! ! D98 D(7,3,13,14) 127.1866 calculate D2E/DX2 analytically ! ! D99 D(7,3,13,15) -78.4282 calculate D2E/DX2 analytically ! ! D100 D(7,3,13,22) 53.9489 calculate D2E/DX2 analytically ! ! D101 D(16,3,13,1) 105.4528 calculate D2E/DX2 analytically ! ! D102 D(16,3,13,6) 104.9434 calculate D2E/DX2 analytically ! ! D103 D(16,3,13,10) 78.4414 calculate D2E/DX2 analytically ! ! D104 D(16,3,13,14) -154.3823 calculate D2E/DX2 analytically ! ! D105 D(16,3,13,15) 0.0029 calculate D2E/DX2 analytically ! ! D106 D(16,3,13,22) 132.38 calculate D2E/DX2 analytically ! ! D107 D(20,3,13,1) -26.9181 calculate D2E/DX2 analytically ! ! D108 D(20,3,13,6) -27.4276 calculate D2E/DX2 analytically ! ! D109 D(20,3,13,10) -53.9295 calculate D2E/DX2 analytically ! ! D110 D(20,3,13,14) 73.2467 calculate D2E/DX2 analytically ! ! D111 D(20,3,13,15) -132.3681 calculate D2E/DX2 analytically ! ! D112 D(20,3,13,22) 0.009 calculate D2E/DX2 analytically ! ! D113 D(4,3,16,8) 114.4673 calculate D2E/DX2 analytically ! ! D114 D(4,3,16,17) -156.7944 calculate D2E/DX2 analytically ! ! D115 D(4,3,16,19) 22.5931 calculate D2E/DX2 analytically ! ! D116 D(5,3,16,8) 45.3673 calculate D2E/DX2 analytically ! ! D117 D(5,3,16,17) 134.1055 calculate D2E/DX2 analytically ! ! D118 D(5,3,16,19) -46.5069 calculate D2E/DX2 analytically ! ! D119 D(7,3,16,8) -1.4791 calculate D2E/DX2 analytically ! ! D120 D(7,3,16,17) 87.2591 calculate D2E/DX2 analytically ! ! D121 D(7,3,16,19) -93.3533 calculate D2E/DX2 analytically ! ! D122 D(13,3,16,8) -89.2156 calculate D2E/DX2 analytically ! ! D123 D(13,3,16,17) -0.4774 calculate D2E/DX2 analytically ! ! D124 D(13,3,16,19) 178.9102 calculate D2E/DX2 analytically ! ! D125 D(20,3,16,8) 15.9937 calculate D2E/DX2 analytically ! ! D126 D(20,3,16,17) 104.732 calculate D2E/DX2 analytically ! ! D127 D(20,3,16,19) -75.8804 calculate D2E/DX2 analytically ! ! D128 D(5,3,20,21) 83.6577 calculate D2E/DX2 analytically ! ! D129 D(5,3,20,22) -153.2807 calculate D2E/DX2 analytically ! ! D130 D(7,3,20,21) 145.473 calculate D2E/DX2 analytically ! ! D131 D(7,3,20,22) -91.4654 calculate D2E/DX2 analytically ! ! D132 D(13,3,20,21) -123.0784 calculate D2E/DX2 analytically ! ! D133 D(13,3,20,22) -0.0169 calculate D2E/DX2 analytically ! ! D134 D(16,3,20,21) 124.1245 calculate D2E/DX2 analytically ! ! D135 D(16,3,20,22) -112.8139 calculate D2E/DX2 analytically ! ! D136 D(2,7,8,16) -42.9493 calculate D2E/DX2 analytically ! ! D137 D(2,7,8,17) -75.4279 calculate D2E/DX2 analytically ! ! D138 D(2,7,8,19) -21.1372 calculate D2E/DX2 analytically ! ! D139 D(3,7,8,16) -2.0327 calculate D2E/DX2 analytically ! ! D140 D(3,7,8,17) -34.5113 calculate D2E/DX2 analytically ! ! D141 D(3,7,8,19) 19.7794 calculate D2E/DX2 analytically ! ! D142 D(9,7,8,16) -158.7098 calculate D2E/DX2 analytically ! ! D143 D(9,7,8,17) 168.8115 calculate D2E/DX2 analytically ! ! D144 D(9,7,8,19) -136.8977 calculate D2E/DX2 analytically ! ! D145 D(10,7,8,16) 83.366 calculate D2E/DX2 analytically ! ! D146 D(10,7,8,17) 50.8874 calculate D2E/DX2 analytically ! ! D147 D(10,7,8,19) 105.1781 calculate D2E/DX2 analytically ! ! D148 D(2,7,10,1) 0.0112 calculate D2E/DX2 analytically ! ! D149 D(2,7,10,11) 124.441 calculate D2E/DX2 analytically ! ! D150 D(2,7,10,12) -119.443 calculate D2E/DX2 analytically ! ! D151 D(2,7,10,13) 44.3533 calculate D2E/DX2 analytically ! ! D152 D(3,7,10,1) -44.3326 calculate D2E/DX2 analytically ! ! D153 D(3,7,10,11) 80.0972 calculate D2E/DX2 analytically ! ! D154 D(3,7,10,12) -163.7868 calculate D2E/DX2 analytically ! ! D155 D(3,7,10,13) 0.0095 calculate D2E/DX2 analytically ! ! D156 D(8,7,10,1) -124.418 calculate D2E/DX2 analytically ! ! D157 D(8,7,10,11) 0.0118 calculate D2E/DX2 analytically ! ! D158 D(8,7,10,12) 116.1278 calculate D2E/DX2 analytically ! ! D159 D(8,7,10,13) -80.0759 calculate D2E/DX2 analytically ! ! D160 D(9,7,10,1) 119.4666 calculate D2E/DX2 analytically ! ! D161 D(9,7,10,11) -116.1036 calculate D2E/DX2 analytically ! ! D162 D(9,7,10,12) 0.0124 calculate D2E/DX2 analytically ! ! D163 D(9,7,10,13) 163.8087 calculate D2E/DX2 analytically ! ! D164 D(7,8,16,2) 26.9367 calculate D2E/DX2 analytically ! ! D165 D(7,8,16,3) 3.8444 calculate D2E/DX2 analytically ! ! D166 D(7,8,17,11) -53.3545 calculate D2E/DX2 analytically ! ! D167 D(7,8,17,15) -18.0313 calculate D2E/DX2 analytically ! ! D168 D(19,8,17,11) -172.5529 calculate D2E/DX2 analytically ! ! D169 D(19,8,17,15) -137.2296 calculate D2E/DX2 analytically ! ! D170 D(1,10,11,15) 42.9871 calculate D2E/DX2 analytically ! ! D171 D(1,10,11,17) 75.453 calculate D2E/DX2 analytically ! ! D172 D(1,10,11,18) 21.1909 calculate D2E/DX2 analytically ! ! D173 D(7,10,11,15) -83.3282 calculate D2E/DX2 analytically ! ! D174 D(7,10,11,17) -50.8623 calculate D2E/DX2 analytically ! ! D175 D(7,10,11,18) -105.1244 calculate D2E/DX2 analytically ! ! D176 D(12,10,11,15) 158.7472 calculate D2E/DX2 analytically ! ! D177 D(12,10,11,17) -168.7869 calculate D2E/DX2 analytically ! ! D178 D(12,10,11,18) 136.951 calculate D2E/DX2 analytically ! ! D179 D(13,10,11,15) 2.0622 calculate D2E/DX2 analytically ! ! D180 D(13,10,11,17) 34.5281 calculate D2E/DX2 analytically ! ! D181 D(13,10,11,18) -19.7341 calculate D2E/DX2 analytically ! ! D182 D(7,10,13,3) -0.0193 calculate D2E/DX2 analytically ! ! D183 D(7,10,13,6) -153.59 calculate D2E/DX2 analytically ! ! D184 D(7,10,13,14) -133.8747 calculate D2E/DX2 analytically ! ! D185 D(7,10,13,15) 107.2641 calculate D2E/DX2 analytically ! ! D186 D(7,10,13,22) -89.2193 calculate D2E/DX2 analytically ! ! D187 D(11,10,13,3) -110.5289 calculate D2E/DX2 analytically ! ! D188 D(11,10,13,6) 95.9003 calculate D2E/DX2 analytically ! ! D189 D(11,10,13,14) 115.6157 calculate D2E/DX2 analytically ! ! D190 D(11,10,13,15) -3.2455 calculate D2E/DX2 analytically ! ! D191 D(11,10,13,22) 160.2711 calculate D2E/DX2 analytically ! ! D192 D(12,10,13,3) 139.3342 calculate D2E/DX2 analytically ! ! D193 D(12,10,13,6) -14.2366 calculate D2E/DX2 analytically ! ! D194 D(12,10,13,14) 5.4787 calculate D2E/DX2 analytically ! ! D195 D(12,10,13,15) -113.3825 calculate D2E/DX2 analytically ! ! D196 D(12,10,13,22) 50.1341 calculate D2E/DX2 analytically ! ! D197 D(10,11,15,1) -26.9562 calculate D2E/DX2 analytically ! ! D198 D(10,11,15,13) -3.9002 calculate D2E/DX2 analytically ! ! D199 D(10,11,17,8) 53.3432 calculate D2E/DX2 analytically ! ! D200 D(10,11,17,16) 17.9832 calculate D2E/DX2 analytically ! ! D201 D(18,11,17,8) 172.589 calculate D2E/DX2 analytically ! ! D202 D(18,11,17,16) 137.229 calculate D2E/DX2 analytically ! ! D203 D(22,13,14,1) -30.1549 calculate D2E/DX2 analytically ! ! D204 D(3,13,15,11) 89.2578 calculate D2E/DX2 analytically ! ! D205 D(3,13,15,17) 0.4725 calculate D2E/DX2 analytically ! ! D206 D(3,13,15,18) -178.9142 calculate D2E/DX2 analytically ! ! D207 D(6,13,15,11) -45.3401 calculate D2E/DX2 analytically ! ! D208 D(6,13,15,17) -134.1253 calculate D2E/DX2 analytically ! ! D209 D(6,13,15,18) 46.488 calculate D2E/DX2 analytically ! ! D210 D(10,13,15,11) 1.5007 calculate D2E/DX2 analytically ! ! D211 D(10,13,15,17) -87.2846 calculate D2E/DX2 analytically ! ! D212 D(10,13,15,18) 93.3287 calculate D2E/DX2 analytically ! ! D213 D(14,13,15,11) -114.4306 calculate D2E/DX2 analytically ! ! D214 D(14,13,15,17) 156.7842 calculate D2E/DX2 analytically ! ! D215 D(14,13,15,18) -22.6025 calculate D2E/DX2 analytically ! ! D216 D(22,13,15,11) -15.937 calculate D2E/DX2 analytically ! ! D217 D(22,13,15,17) -104.7223 calculate D2E/DX2 analytically ! ! D218 D(22,13,15,18) 75.891 calculate D2E/DX2 analytically ! ! D219 D(3,13,22,20) -0.0169 calculate D2E/DX2 analytically ! ! D220 D(3,13,22,23) 123.0477 calculate D2E/DX2 analytically ! ! D221 D(6,13,22,20) 153.2831 calculate D2E/DX2 analytically ! ! D222 D(6,13,22,23) -83.6523 calculate D2E/DX2 analytically ! ! D223 D(10,13,22,20) 91.4646 calculate D2E/DX2 analytically ! ! D224 D(10,13,22,23) -145.4709 calculate D2E/DX2 analytically ! ! D225 D(15,13,22,20) 112.7697 calculate D2E/DX2 analytically ! ! D226 D(15,13,22,23) -124.1657 calculate D2E/DX2 analytically ! ! D227 D(1,15,17,8) 8.4279 calculate D2E/DX2 analytically ! ! D228 D(1,15,17,16) -54.7139 calculate D2E/DX2 analytically ! ! D229 D(13,15,17,8) 62.3724 calculate D2E/DX2 analytically ! ! D230 D(13,15,17,16) -0.7694 calculate D2E/DX2 analytically ! ! D231 D(18,15,17,8) -118.1119 calculate D2E/DX2 analytically ! ! D232 D(18,15,17,16) 178.7464 calculate D2E/DX2 analytically ! ! D233 D(2,16,17,11) -8.3834 calculate D2E/DX2 analytically ! ! D234 D(2,16,17,15) 54.728 calculate D2E/DX2 analytically ! ! D235 D(3,16,17,11) -62.3402 calculate D2E/DX2 analytically ! ! D236 D(3,16,17,15) 0.7711 calculate D2E/DX2 analytically ! ! D237 D(19,16,17,11) 118.1433 calculate D2E/DX2 analytically ! ! D238 D(19,16,17,15) -178.7453 calculate D2E/DX2 analytically ! ! D239 D(2,20,22,1) 0.0029 calculate D2E/DX2 analytically ! ! D240 D(2,20,22,13) -51.2806 calculate D2E/DX2 analytically ! ! D241 D(2,20,22,14) -70.6095 calculate D2E/DX2 analytically ! ! D242 D(2,20,22,23) -169.7836 calculate D2E/DX2 analytically ! ! D243 D(3,20,22,1) 51.2924 calculate D2E/DX2 analytically ! ! D244 D(3,20,22,13) 0.009 calculate D2E/DX2 analytically ! ! D245 D(3,20,22,14) -19.3199 calculate D2E/DX2 analytically ! ! D246 D(3,20,22,23) -118.4941 calculate D2E/DX2 analytically ! ! D247 D(4,20,22,1) 70.6319 calculate D2E/DX2 analytically ! ! D248 D(4,20,22,13) 19.3484 calculate D2E/DX2 analytically ! ! D249 D(4,20,22,14) 0.0195 calculate D2E/DX2 analytically ! ! D250 D(4,20,22,23) -99.1546 calculate D2E/DX2 analytically ! ! D251 D(21,20,22,1) 169.7899 calculate D2E/DX2 analytically ! ! D252 D(21,20,22,13) 118.5064 calculate D2E/DX2 analytically ! ! D253 D(21,20,22,14) 99.1775 calculate D2E/DX2 analytically ! ! D254 D(21,20,22,23) 0.0034 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383835 -1.359362 0.142203 2 6 0 -1.383057 1.359617 0.143087 3 6 0 0.299438 0.699373 -1.111226 4 1 0 -0.090157 1.356138 -1.891911 5 1 0 -1.214350 2.444020 0.039532 6 1 0 -1.215737 -2.443788 0.037913 7 6 0 -0.960968 0.760488 1.439204 8 1 0 0.052187 1.145211 1.737158 9 1 0 -1.680060 1.128884 2.224224 10 6 0 -0.961544 -0.761336 1.438759 11 1 0 0.051245 -1.147028 1.736693 12 1 0 -1.681087 -1.129644 2.223411 13 6 0 0.299281 -0.699218 -1.111327 14 1 0 -0.090337 -1.355784 -1.892169 15 6 0 1.422443 -1.139470 -0.237900 16 6 0 1.422730 1.139283 -0.237801 17 8 0 2.071416 -0.000197 0.280689 18 8 0 1.880223 -2.219676 0.097355 19 8 0 1.880785 2.219351 0.097524 20 6 0 -2.295268 0.704352 -0.664828 21 1 0 -2.885935 1.251364 -1.413842 22 6 0 -2.295652 -0.703052 -0.665311 23 1 0 -2.886565 -1.249248 -1.414725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.718979 0.000000 3 C 2.939878 2.200003 0.000000 4 H 3.631138 2.410979 1.092059 0.000000 5 H 3.808541 1.102323 2.580618 2.485512 0.000000 6 H 1.102322 3.808536 3.673654 4.408014 4.887808 7 C 2.520871 1.488971 2.845532 3.494201 2.203988 8 H 3.298322 2.155680 2.893648 3.637979 2.484543 9 H 3.257903 2.114847 3.902322 4.418371 2.592170 10 C 1.488967 2.520889 3.197838 4.041828 3.506573 11 H 2.155676 3.298495 3.403151 4.410510 4.168658 12 H 2.114842 3.257758 4.288075 5.064192 4.214053 13 C 2.200002 2.939833 1.398591 2.232815 3.673622 14 H 2.410772 3.631363 2.232816 2.711922 4.408331 15 C 2.840427 3.776429 2.324905 3.354366 4.457695 16 C 3.776829 2.840082 1.489355 2.252095 2.955240 17 O 3.715544 3.715025 2.359392 3.351452 4.102269 18 O 3.375830 4.843803 3.532760 4.541588 5.597302 19 O 4.844267 3.375483 2.504410 2.930461 3.103820 20 C 2.396023 1.383556 2.632830 2.606352 2.165860 21 H 3.390202 2.166654 3.246979 2.838292 2.515735 22 C 1.383558 2.396026 2.983308 3.257149 3.401482 23 H 2.166644 3.390205 3.746979 3.851706 4.307133 6 7 8 9 10 6 H 0.000000 7 C 3.506552 0.000000 8 H 4.168450 1.123953 0.000000 9 H 4.214207 1.126528 1.799494 0.000000 10 C 2.204003 1.521824 2.179820 2.169367 0.000000 11 H 2.484489 2.179838 2.292239 2.900841 1.123950 12 H 2.592282 2.169366 2.900973 2.258528 1.126531 13 C 2.580612 3.197527 3.402476 4.287849 2.845431 14 H 2.485054 4.041615 4.409910 5.064137 3.493916 15 C 2.955894 3.478961 3.316357 4.564319 2.938973 16 C 4.458242 2.939022 2.403931 3.960932 3.479651 17 O 4.103103 3.334089 2.740538 4.373297 3.334562 18 O 3.104630 4.330624 4.165709 5.330295 3.464356 19 O 5.597934 3.464671 2.680662 4.288542 4.331540 20 C 3.401473 2.492079 3.387394 2.984180 2.890007 21 H 4.307122 3.476540 4.309597 3.834666 3.986424 22 C 2.165849 2.890037 3.834095 3.476256 2.492058 23 H 2.515701 3.986461 4.929915 4.511443 3.476512 11 12 13 14 15 11 H 0.000000 12 H 1.799492 0.000000 13 C 2.893661 3.902256 0.000000 14 H 3.637618 4.418102 1.092060 0.000000 15 C 2.404009 3.961066 1.489359 2.252088 0.000000 16 C 3.317652 4.565005 2.324924 3.354350 2.278753 17 O 2.741580 4.373911 2.359407 3.351433 1.409980 18 O 2.680142 4.288498 2.504413 2.930464 1.220165 19 O 4.167325 5.331238 3.532778 4.541563 3.406503 20 C 3.834193 3.476016 2.983464 3.257644 4.171729 21 H 4.930029 4.511149 3.747251 3.852452 5.065673 22 C 3.387427 2.984022 2.632987 2.606656 3.767940 23 H 4.309595 3.834516 3.247183 2.838696 4.468167 16 17 18 19 20 16 C 0.000000 17 O 1.409979 0.000000 18 O 3.406499 2.235230 0.000000 19 O 1.220166 2.235237 4.439027 0.000000 20 C 3.767629 4.523088 5.154182 4.507308 0.000000 21 H 4.467687 5.386387 6.086715 5.093412 1.099605 22 C 4.171730 4.523296 4.507742 5.154123 1.407404 23 H 5.065595 5.386662 5.094152 6.086518 2.174518 21 22 23 21 H 0.000000 22 C 2.174506 0.000000 23 H 2.500612 1.099604 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383835 1.359362 0.142203 2 6 0 1.383057 -1.359617 0.143087 3 6 0 -0.299438 -0.699373 -1.111226 4 1 0 0.090157 -1.356138 -1.891911 5 1 0 1.214349 -2.444020 0.039532 6 1 0 1.215738 2.443788 0.037913 7 6 0 0.960968 -0.760488 1.439204 8 1 0 -0.052187 -1.145211 1.737158 9 1 0 1.680060 -1.128884 2.224224 10 6 0 0.961544 0.761336 1.438759 11 1 0 -0.051245 1.147028 1.736693 12 1 0 1.681087 1.129644 2.223411 13 6 0 -0.299281 0.699218 -1.111327 14 1 0 0.090337 1.355784 -1.892169 15 6 0 -1.422443 1.139470 -0.237900 16 6 0 -1.422730 -1.139283 -0.237801 17 8 0 -2.071416 0.000197 0.280689 18 8 0 -1.880222 2.219676 0.097355 19 8 0 -1.880785 -2.219351 0.097524 20 6 0 2.295268 -0.704353 -0.664828 21 1 0 2.885935 -1.251365 -1.413842 22 6 0 2.295652 0.703051 -0.665311 23 1 0 2.886565 1.249247 -1.414725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2166680 0.8828632 0.6769801 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.8149054120 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.581769450 A.U. after 15 cycles Convg = 0.9291D-08 -V/T = 2.0031 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 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. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. 66 vectors produced by pass 0 Test12= 5.87D-11 1.39D-07 XBig12= 1.23D-01 9.57D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.87D-11 1.39D-07 XBig12= 1.72D-02 3.57D-02. 66 vectors produced by pass 2 Test12= 5.87D-11 1.39D-07 XBig12= 1.78D-04 2.01D-03. 66 vectors produced by pass 3 Test12= 5.87D-11 1.39D-07 XBig12= 1.91D-06 1.74D-04. 66 vectors produced by pass 4 Test12= 5.87D-11 1.39D-07 XBig12= 1.30D-08 1.26D-05. 29 vectors produced by pass 5 Test12= 5.87D-11 1.39D-07 XBig12= 8.88D-11 1.30D-06. Inverted reduced A of dimension 359 with in-core refinement. 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.52079 -20.46892 -20.46841 -11.35445 -11.35349 Alpha occ. eigenvalues -- -11.23581 -11.23497 -11.23435 -11.23401 -11.20732 Alpha occ. eigenvalues -- -11.20690 -11.20413 -11.20368 -1.49266 -1.41669 Alpha occ. eigenvalues -- -1.36245 -1.18938 -1.11411 -1.05358 -1.04927 Alpha occ. eigenvalues -- -0.93551 -0.87380 -0.85065 -0.82353 -0.79136 Alpha occ. eigenvalues -- -0.73234 -0.69844 -0.68739 -0.68509 -0.64637 Alpha occ. eigenvalues -- -0.63363 -0.62428 -0.61849 -0.60997 -0.60843 Alpha occ. eigenvalues -- -0.58231 -0.57096 -0.56175 -0.51952 -0.51098 Alpha occ. eigenvalues -- -0.49831 -0.48728 -0.47115 -0.44947 -0.43328 Alpha occ. eigenvalues -- -0.35149 -0.32632 Alpha virt. eigenvalues -- 0.05469 0.08641 0.20250 0.20925 0.22693 Alpha virt. eigenvalues -- 0.26218 0.26895 0.27048 0.29005 0.30055 Alpha virt. eigenvalues -- 0.32510 0.33127 0.34365 0.34921 0.37312 Alpha virt. eigenvalues -- 0.37724 0.39994 0.40731 0.41549 0.44889 Alpha virt. eigenvalues -- 0.47876 0.48439 0.54246 0.56472 0.64541 Alpha virt. eigenvalues -- 0.66140 0.69562 0.72079 0.84999 0.87428 Alpha virt. eigenvalues -- 0.89806 0.91318 0.93667 0.93743 0.98021 Alpha virt. eigenvalues -- 0.98316 0.99239 0.99884 1.03385 1.03615 Alpha virt. eigenvalues -- 1.05525 1.08186 1.08306 1.09980 1.11109 Alpha virt. eigenvalues -- 1.12302 1.15522 1.18442 1.21190 1.22807 Alpha virt. eigenvalues -- 1.25167 1.25220 1.26696 1.27789 1.28063 Alpha virt. eigenvalues -- 1.29368 1.32062 1.33151 1.34833 1.35412 Alpha virt. eigenvalues -- 1.37478 1.38143 1.40594 1.50834 1.53528 Alpha virt. eigenvalues -- 1.60916 1.63040 1.72450 1.75763 1.76425 Alpha virt. eigenvalues -- 1.83100 1.89296 1.91678 1.94477 1.96349 Alpha virt. eigenvalues -- 1.96694 1.98262 2.01397 2.02673 2.08695 Alpha virt. eigenvalues -- 2.14307 2.14861 2.40483 2.45324 2.49758 Alpha virt. eigenvalues -- 2.66721 3.30136 3.58240 3.67513 3.95820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.500175 -0.042647 -0.024114 0.000860 -0.000004 0.393553 2 C -0.042647 5.500217 0.060232 -0.014857 0.393539 -0.000005 3 C -0.024114 0.060232 6.000863 0.393883 -0.012320 0.000569 4 H 0.000860 -0.014857 0.393883 0.375587 0.000250 -0.000009 5 H -0.000004 0.393539 -0.012320 0.000250 0.411455 0.000002 6 H 0.393553 -0.000005 0.000569 -0.000009 0.000002 0.411473 7 C -0.069183 0.246780 -0.021342 0.000358 -0.033710 0.002453 8 H 0.003689 -0.046752 -0.007006 0.000086 -0.000860 -0.000047 9 H 0.003986 -0.053347 0.001542 -0.000005 -0.001349 -0.000021 10 C 0.246786 -0.069182 -0.002874 -0.000005 0.002453 -0.033709 11 H -0.046748 0.003689 0.000976 -0.000010 -0.000047 -0.000861 12 H -0.053354 0.003986 -0.000050 0.000001 -0.000021 -0.001347 13 C 0.060207 -0.024119 0.191383 -0.021258 0.000570 -0.012315 14 H -0.014860 0.000860 -0.021261 -0.000260 -0.000009 0.000249 15 C -0.004622 0.001158 -0.067178 0.002040 -0.000032 0.001067 16 C 0.001158 -0.004644 0.101787 -0.023757 0.001070 -0.000032 17 O -0.000215 -0.000217 -0.093589 0.001048 0.000022 0.000021 18 O -0.000379 0.000000 0.002770 -0.000002 0.000000 0.001315 19 O 0.000000 -0.000381 -0.072403 -0.000761 0.001320 0.000000 20 C -0.103353 0.421450 -0.040690 -0.008833 -0.032117 0.002769 21 H 0.002226 -0.033580 0.000890 0.000147 -0.001643 -0.000026 22 C 0.421467 -0.103350 -0.035871 0.000118 0.002769 -0.032123 23 H -0.033582 0.002226 0.000039 0.000004 -0.000026 -0.001643 7 8 9 10 11 12 1 C -0.069183 0.003689 0.003986 0.246786 -0.046748 -0.053354 2 C 0.246780 -0.046752 -0.053347 -0.069182 0.003689 0.003986 3 C -0.021342 -0.007006 0.001542 -0.002874 0.000976 -0.000050 4 H 0.000358 0.000086 -0.000005 -0.000005 -0.000010 0.000001 5 H -0.033710 -0.000860 -0.001349 0.002453 -0.000047 -0.000021 6 H 0.002453 -0.000047 -0.000021 -0.033709 -0.000861 -0.001347 7 C 5.529813 0.383577 0.398260 0.198368 -0.038977 -0.044794 8 H 0.383577 0.467657 -0.022188 -0.038982 -0.005798 0.002015 9 H 0.398260 -0.022188 0.477887 -0.044791 0.002013 -0.007308 10 C 0.198368 -0.038982 -0.044791 5.529810 0.383571 0.398266 11 H -0.038977 -0.005798 0.002013 0.383571 0.467652 -0.022191 12 H -0.044794 0.002015 -0.007308 0.398266 -0.022191 0.477907 13 C -0.002881 0.000978 -0.000050 -0.021344 -0.007006 0.001543 14 H -0.000005 -0.000010 0.000001 0.000357 0.000086 -0.000005 15 C 0.002781 -0.000174 0.000005 -0.018385 0.003515 0.000034 16 C -0.018369 0.003504 0.000034 0.002780 -0.000173 0.000005 17 O 0.000296 0.000335 0.000008 0.000296 0.000324 0.000007 18 O 0.000039 -0.000010 0.000000 -0.002399 0.003237 -0.000015 19 O -0.002394 0.003222 -0.000015 0.000039 -0.000009 0.000000 20 C -0.105532 0.004084 -0.001495 0.011323 -0.000368 0.000160 21 H 0.001714 -0.000025 -0.000019 0.000008 0.000001 -0.000004 22 C 0.011322 -0.000368 0.000159 -0.105541 0.004085 -0.001497 23 H 0.000008 0.000001 -0.000004 0.001714 -0.000025 -0.000019 13 14 15 16 17 18 1 C 0.060207 -0.014860 -0.004622 0.001158 -0.000215 -0.000379 2 C -0.024119 0.000860 0.001158 -0.004644 -0.000217 0.000000 3 C 0.191383 -0.021261 -0.067178 0.101787 -0.093589 0.002770 4 H -0.021258 -0.000260 0.002040 -0.023757 0.001048 -0.000002 5 H 0.000570 -0.000009 -0.000032 0.001070 0.000022 0.000000 6 H -0.012315 0.000249 0.001067 -0.000032 0.000021 0.001315 7 C -0.002881 -0.000005 0.002781 -0.018369 0.000296 0.000039 8 H 0.000978 -0.000010 -0.000174 0.003504 0.000335 -0.000010 9 H -0.000050 0.000001 0.000005 0.000034 0.000008 0.000000 10 C -0.021344 0.000357 -0.018385 0.002780 0.000296 -0.002399 11 H -0.007006 0.000086 0.003515 -0.000173 0.000324 0.003237 12 H 0.001543 -0.000005 0.000034 0.000005 0.000007 -0.000015 13 C 6.000825 0.393884 0.101819 -0.067162 -0.093600 -0.072399 14 H 0.393884 0.375590 -0.023759 0.002040 0.001048 -0.000761 15 C 0.101819 -0.023759 4.475028 -0.089004 0.196140 0.554301 16 C -0.067162 0.002040 -0.089004 4.475053 0.196106 -0.000883 17 O -0.093600 0.001048 0.196140 0.196106 8.581695 -0.052071 18 O -0.072399 -0.000761 0.554301 -0.000883 -0.052071 8.155975 19 O 0.002770 -0.000002 -0.000883 0.554326 -0.052070 -0.000002 20 C -0.035855 0.000119 0.000478 -0.000097 -0.000019 0.000002 21 H 0.000039 0.000004 0.000003 -0.000022 0.000000 0.000000 22 C -0.040679 -0.008831 -0.000095 0.000478 -0.000019 0.000013 23 H 0.000890 0.000147 -0.000022 0.000003 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 -0.103353 0.002226 0.421467 -0.033582 2 C -0.000381 0.421450 -0.033580 -0.103350 0.002226 3 C -0.072403 -0.040690 0.000890 -0.035871 0.000039 4 H -0.000761 -0.008833 0.000147 0.000118 0.000004 5 H 0.001320 -0.032117 -0.001643 0.002769 -0.000026 6 H 0.000000 0.002769 -0.000026 -0.032123 -0.001643 7 C -0.002394 -0.105532 0.001714 0.011322 0.000008 8 H 0.003222 0.004084 -0.000025 -0.000368 0.000001 9 H -0.000015 -0.001495 -0.000019 0.000159 -0.000004 10 C 0.000039 0.011323 0.000008 -0.105541 0.001714 11 H -0.000009 -0.000368 0.000001 0.004085 -0.000025 12 H 0.000000 0.000160 -0.000004 -0.001497 -0.000019 13 C 0.002770 -0.035855 0.000039 -0.040679 0.000890 14 H -0.000002 0.000119 0.000004 -0.008831 0.000147 15 C -0.000883 0.000478 0.000003 -0.000095 -0.000022 16 C 0.554326 -0.000097 -0.000022 0.000478 0.000003 17 O -0.052070 -0.000019 0.000000 -0.000019 0.000000 18 O -0.000002 0.000002 0.000000 0.000013 0.000000 19 O 8.155954 0.000013 0.000000 0.000002 0.000000 20 C 0.000013 5.282725 0.399906 0.444394 -0.031778 21 H 0.000000 0.399906 0.418496 -0.031778 -0.001381 22 C 0.000002 0.444394 -0.031778 5.282719 0.399908 23 H 0.000000 -0.031778 -0.001381 0.399908 0.418501 Mulliken atomic charges: 1 1 C -0.241047 2 C -0.241058 3 C -0.356235 4 H 0.295373 5 H 0.268689 6 H 0.268664 7 C -0.438580 8 H 0.253073 9 H 0.246697 10 C -0.438561 11 H 0.253066 12 H 0.246684 13 C -0.356240 14 H 0.295376 15 C 0.865786 16 C 0.865798 17 O -0.685545 18 O -0.588731 19 O -0.588724 20 C -0.207288 21 H 0.245046 22 C -0.207283 23 H 0.245040 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027617 2 C 0.027631 3 C -0.060862 7 C 0.061190 10 C 0.061190 13 C -0.060864 15 C 0.865786 16 C 0.865798 17 O -0.685545 18 O -0.588731 19 O -0.588724 20 C 0.037758 22 C 0.037757 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.483622 2 C -0.483529 3 C -0.507211 4 H 0.632940 5 H 0.569580 6 H 0.569643 7 C -0.980055 8 H 0.363113 9 H 0.626063 10 C -0.980331 11 H 0.363172 12 H 0.626058 13 C -0.507296 14 H 0.632950 15 C -0.168782 16 C -0.168900 17 O -0.452089 18 O 0.211481 19 O 0.211553 20 C -0.766435 21 H 0.729061 22 C -0.766431 23 H 0.729065 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.086021 2 C 0.086051 3 C 0.125729 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.009122 8 H 0.000000 9 H 0.000000 10 C 0.008898 11 H 0.000000 12 H 0.000000 13 C 0.125654 14 H 0.000000 15 C -0.168782 16 C -0.168900 17 O -0.452089 18 O 0.211481 19 O 0.211553 20 C -0.037373 21 H 0.000000 22 C -0.037366 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1866.1094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.6366 Y= -0.0009 Z= -2.1752 Tot= 6.9840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.5747 YY= -84.5574 ZZ= -70.3822 XY= -0.0001 XZ= 1.6734 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4033 YY= -3.3860 ZZ= 10.7893 XY= -0.0001 XZ= 1.6734 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.6179 YYY= -0.0115 ZZZ= 2.7424 XYY= 33.1069 XXY= 0.0071 XXZ= -14.7916 XZZ= 0.9574 YZZ= 0.0010 YYZ= -7.3790 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1273.1680 YYYY= -850.4992 ZZZZ= -410.6535 XXXY= -0.0166 XXXZ= -14.4491 YYYX= 0.0047 YYYZ= -0.0007 ZZZX= -8.5542 ZZZY= -0.0050 XXYY= -383.7895 XXZZ= -247.3160 YYZZ= -185.7840 XXYZ= 0.0100 YYXZ= -0.9685 ZZXY= 0.0003 N-N= 8.208149054120D+02 E-N=-3.058153682518D+03 KE= 6.037352875170D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 106.415 0.001 123.620 -7.580 -0.006 73.426 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 0.006778932 -0.018026153 -0.023957180 2 6 0.006786160 0.018042240 -0.023948857 3 6 -0.005532347 0.008264845 -0.002306632 4 1 0.015238066 -0.014171717 0.012034436 5 1 -0.006924080 -0.018799668 0.001937742 6 1 -0.006914169 0.018801818 0.001953378 7 6 0.013860606 0.027540546 0.037501238 8 1 -0.027415027 -0.005864816 -0.004501593 9 1 0.016872792 -0.006642514 -0.018013105 10 6 0.013821963 -0.027575729 0.037493424 11 1 -0.027407988 0.005887299 -0.004505922 12 1 0.016880597 0.006640313 -0.018005535 13 6 -0.005535166 -0.008262300 -0.002324328 14 1 0.015240040 0.014168450 0.012036099 15 6 0.045526627 -0.038384228 0.021320299 16 6 0.045543563 0.038373279 0.021319317 17 8 -0.040323358 0.000008132 -0.020861482 18 8 -0.033175795 0.031173109 -0.022474468 19 8 -0.033184353 -0.031165267 -0.022477279 20 6 -0.017581068 -0.008230084 -0.002794494 21 1 0.012504872 -0.009098413 0.011678050 22 6 -0.017566831 0.008233991 -0.002787905 23 1 0.012505961 0.009086866 0.011684795 ------------------------------------------------------------------- Cartesian Forces: Max 0.045543563 RMS 0.020300506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038588702 RMS 0.005324147 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 --- -0.02491 0.00022 0.00086 0.00243 0.00244 Eigenvalues --- 0.00335 0.00411 0.00437 0.00814 0.00864 Eigenvalues --- 0.00887 0.00987 0.00996 0.01112 0.01265 Eigenvalues --- 0.01305 0.01395 0.01560 0.01684 0.01714 Eigenvalues --- 0.01898 0.02085 0.02099 0.02145 0.02288 Eigenvalues --- 0.02674 0.02961 0.03174 0.03481 0.03566 Eigenvalues --- 0.04118 0.04297 0.04491 0.05034 0.06343 Eigenvalues --- 0.06516 0.07079 0.07397 0.09239 0.09433 Eigenvalues --- 0.10331 0.11741 0.13264 0.16739 0.17195 Eigenvalues --- 0.19061 0.20245 0.20617 0.23267 0.23456 Eigenvalues --- 0.23599 0.25171 0.26616 0.26875 0.27624 Eigenvalues --- 0.28658 0.28827 0.31054 0.33928 0.34085 Eigenvalues --- 0.43429 0.65726 0.66913 Eigenvectors required to have negative eigenvalues: R3 R7 R14 R20 R5 1 -0.31407 -0.31407 -0.21556 -0.21555 -0.18095 R11 R8 R4 R15 R29 1 -0.18088 -0.15043 -0.15039 -0.14901 -0.14901 RFO step: Lambda0=7.341960703D-04 Lambda=-3.56554128D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.01431820 RMS(Int)= 0.00038388 Iteration 2 RMS(Cart)= 0.00027754 RMS(Int)= 0.00017417 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00017417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08309 -0.01340 0.00000 -0.04036 -0.04042 2.04267 R2 2.81374 0.00534 0.00000 0.03111 0.03116 2.84490 R3 4.15740 0.00113 0.00000 0.05329 0.05318 4.21058 R4 4.55570 -0.00371 0.00000 0.02535 0.02566 4.58136 R5 5.36763 -0.00562 0.00000 0.01736 0.01744 5.38507 R6 2.61455 -0.00180 0.00000 -0.02083 -0.02109 2.59345 R7 4.15740 0.00113 0.00000 0.05326 0.05315 4.21055 R8 4.55609 -0.00371 0.00000 0.02532 0.02563 4.58172 R9 2.08309 -0.01340 0.00000 -0.04036 -0.04042 2.04267 R10 2.81375 0.00535 0.00000 0.03111 0.03116 2.84491 R11 5.36698 -0.00562 0.00000 0.01735 0.01743 5.38441 R12 2.61454 -0.00179 0.00000 -0.02082 -0.02109 2.59346 R13 2.06369 -0.01668 0.00000 -0.04459 -0.04472 2.01897 R14 4.87666 -0.00467 0.00000 0.03064 0.03075 4.90741 R15 5.37728 0.00338 0.00000 0.04261 0.04214 5.41942 R16 2.64295 -0.00550 0.00000 -0.03597 -0.03629 2.60666 R17 2.81447 -0.00793 0.00000 -0.01379 -0.01376 2.80072 R18 4.97533 0.00158 0.00000 0.04924 0.04922 5.02455 R19 4.92529 0.00239 0.00000 0.04753 0.04751 4.97280 R20 4.87665 -0.00467 0.00000 0.03067 0.03078 4.90743 R21 2.12396 -0.02731 0.00000 -0.06656 -0.06650 2.05746 R22 2.12883 -0.02549 0.00000 -0.06232 -0.06232 2.06651 R23 2.87583 0.01057 0.00000 0.04178 0.04214 2.91797 R24 4.54277 0.00735 0.00000 0.02822 0.02784 4.57061 R25 5.17887 0.00062 0.00000 -0.00516 -0.00524 5.17363 R26 5.06572 -0.00654 0.00000 -0.00338 -0.00309 5.06262 R27 2.12396 -0.02731 0.00000 -0.06656 -0.06649 2.05746 R28 2.12883 -0.02549 0.00000 -0.06232 -0.06232 2.06651 R29 5.37709 0.00338 0.00000 0.04264 0.04217 5.41925 R30 4.54292 0.00734 0.00000 0.02822 0.02784 4.57076 R31 5.18084 0.00061 0.00000 -0.00515 -0.00523 5.17560 R32 5.06474 -0.00654 0.00000 -0.00341 -0.00312 5.06161 R33 2.06369 -0.01668 0.00000 -0.04459 -0.04472 2.01897 R34 2.81448 -0.00794 0.00000 -0.01379 -0.01376 2.80072 R35 4.97562 0.00158 0.00000 0.04924 0.04922 5.02484 R36 4.92587 0.00238 0.00000 0.04751 0.04749 4.97335 R37 2.66448 -0.00714 0.00000 -0.01982 -0.01926 2.64521 R38 2.30578 -0.03859 0.00000 -0.04564 -0.04533 2.26045 R39 2.66447 -0.00715 0.00000 -0.01982 -0.01927 2.64520 R40 2.30578 -0.03859 0.00000 -0.04564 -0.04533 2.26045 R41 2.07795 -0.01920 0.00000 -0.03884 -0.03884 2.03911 R42 2.65961 -0.01392 0.00000 -0.01471 -0.01475 2.64486 R43 2.07795 -0.01920 0.00000 -0.03884 -0.03884 2.03911 A1 2.02000 -0.00184 0.00000 0.00017 0.00022 2.02022 A2 1.40990 0.00288 0.00000 0.00719 0.00722 1.41712 A3 1.48352 0.00072 0.00000 0.00611 0.00614 1.48966 A4 2.10824 0.00118 0.00000 -0.00254 -0.00266 2.10558 A5 2.19204 -0.00425 0.00000 -0.02521 -0.02518 2.16686 A6 1.37477 -0.00019 0.00000 -0.01005 -0.01008 1.36469 A7 2.09974 0.00032 0.00000 0.00277 0.00286 2.10259 A8 0.87221 -0.00412 0.00000 -0.01564 -0.01559 0.85661 A9 2.13683 -0.00032 0.00000 0.00257 0.00259 2.13942 A10 1.41016 0.00288 0.00000 0.00718 0.00720 1.41736 A11 2.19215 -0.00425 0.00000 -0.02520 -0.02518 2.16697 A12 0.87227 -0.00412 0.00000 -0.01564 -0.01559 0.85668 A13 2.01998 -0.00184 0.00000 0.00017 0.00022 2.02020 A14 1.48321 0.00072 0.00000 0.00611 0.00614 1.48934 A15 2.10826 0.00118 0.00000 -0.00253 -0.00266 2.10560 A16 1.37502 -0.00019 0.00000 -0.01005 -0.01009 1.36493 A17 2.09976 0.00032 0.00000 0.00277 0.00285 2.10262 A18 2.13685 -0.00031 0.00000 0.00258 0.00260 2.13945 A19 1.87556 0.00030 0.00000 0.00179 0.00171 1.87726 A20 1.26917 0.00243 0.00000 0.00170 0.00168 1.27085 A21 2.05986 0.00174 0.00000 -0.00016 -0.00022 2.05964 A22 2.21593 -0.00212 0.00000 -0.00514 -0.00510 2.21083 A23 2.10676 -0.00117 0.00000 -0.00265 -0.00272 2.10404 A24 0.83115 -0.00182 0.00000 -0.00744 -0.00730 0.82385 A25 2.31315 -0.00229 0.00000 -0.01021 -0.01027 2.30288 A26 1.55202 0.00010 0.00000 -0.00127 -0.00131 1.55071 A27 0.85663 -0.00230 0.00000 -0.01985 -0.01974 0.83688 A28 1.59229 0.00148 0.00000 0.00706 0.00707 1.59936 A29 1.37158 -0.00155 0.00000 -0.01291 -0.01292 1.35867 A30 0.94155 0.00026 0.00000 -0.00607 -0.00596 0.93559 A31 1.87077 0.00277 0.00000 0.01129 0.01133 1.88210 A32 1.57259 -0.00085 0.00000 0.00212 0.00213 1.57472 A33 2.26960 -0.00137 0.00000 -0.02029 -0.02018 2.24942 A34 1.92683 0.00040 0.00000 0.00590 0.00588 1.93271 A35 1.86926 0.00033 0.00000 -0.00359 -0.00363 1.86564 A36 1.98451 -0.00336 0.00000 -0.01099 -0.01109 1.97342 A37 1.41585 -0.00005 0.00000 0.00095 0.00085 1.41670 A38 2.72469 -0.00012 0.00000 0.00388 0.00385 2.72853 A39 1.54922 -0.00148 0.00000 -0.00705 -0.00706 1.54216 A40 1.85327 -0.00009 0.00000 -0.00291 -0.00281 1.85047 A41 1.92060 0.00185 0.00000 0.01009 0.01006 1.93066 A42 1.90390 0.00103 0.00000 0.00153 0.00157 1.90547 A43 1.87055 0.00392 0.00000 0.00808 0.00810 1.87866 A44 1.96083 -0.00062 0.00000 -0.00805 -0.00790 1.95293 A45 2.20174 -0.00457 0.00000 -0.01236 -0.01234 2.18940 A46 0.84972 -0.00299 0.00000 0.00761 0.00704 0.85676 A47 1.98450 -0.00336 0.00000 -0.01099 -0.01109 1.97341 A48 1.92683 0.00041 0.00000 0.00590 0.00587 1.93271 A49 1.86926 0.00033 0.00000 -0.00359 -0.00362 1.86563 A50 1.92063 0.00185 0.00000 0.01008 0.01005 1.93068 A51 1.90390 0.00103 0.00000 0.00154 0.00158 1.90548 A52 1.54906 -0.00148 0.00000 -0.00706 -0.00707 1.54198 A53 1.85327 -0.00009 0.00000 -0.00292 -0.00281 1.85046 A54 1.41595 -0.00005 0.00000 0.00094 0.00085 1.41680 A55 2.72478 -0.00012 0.00000 0.00388 0.00385 2.72863 A56 1.87042 0.00392 0.00000 0.00808 0.00810 1.87852 A57 1.96023 -0.00062 0.00000 -0.00805 -0.00791 1.95232 A58 2.20201 -0.00458 0.00000 -0.01235 -0.01234 2.18968 A59 0.84961 -0.00299 0.00000 0.00762 0.00705 0.85666 A60 1.87560 0.00030 0.00000 0.00178 0.00170 1.87730 A61 2.31320 -0.00229 0.00000 -0.01023 -0.01029 2.30291 A62 1.59261 0.00148 0.00000 0.00706 0.00707 1.59968 A63 2.21594 -0.00212 0.00000 -0.00514 -0.00510 2.21083 A64 1.87075 0.00277 0.00000 0.01129 0.01132 1.88207 A65 1.57235 -0.00085 0.00000 0.00212 0.00213 1.57448 A66 0.83118 -0.00183 0.00000 -0.00745 -0.00730 0.82387 A67 1.26875 0.00243 0.00000 0.00171 0.00169 1.27044 A68 1.55253 0.00010 0.00000 -0.00127 -0.00132 1.55121 A69 0.85659 -0.00230 0.00000 -0.01985 -0.01975 0.83685 A70 2.05962 0.00173 0.00000 -0.00017 -0.00022 2.05940 A71 1.37161 -0.00155 0.00000 -0.01291 -0.01292 1.35869 A72 0.94154 0.00026 0.00000 -0.00608 -0.00597 0.93557 A73 2.10674 -0.00117 0.00000 -0.00264 -0.00271 2.10403 A74 2.26980 -0.00137 0.00000 -0.02030 -0.02018 2.24961 A75 0.83162 -0.00318 0.00000 -0.00717 -0.00705 0.82457 A76 2.05790 -0.00568 0.00000 -0.02210 -0.02203 2.03588 A77 1.83938 -0.00770 0.00000 -0.03929 -0.03934 1.80004 A78 1.62330 -0.00228 0.00000 0.00388 0.00396 1.62727 A79 1.90070 -0.00799 0.00000 -0.02689 -0.02682 1.87387 A80 2.35429 -0.00871 0.00000 -0.03956 -0.03981 2.31448 A81 2.02816 0.01672 0.00000 0.06657 0.06667 2.09483 A82 0.83171 -0.00318 0.00000 -0.00717 -0.00705 0.82466 A83 2.05770 -0.00568 0.00000 -0.02210 -0.02203 2.03568 A84 1.83935 -0.00770 0.00000 -0.03928 -0.03933 1.80002 A85 1.62335 -0.00228 0.00000 0.00387 0.00396 1.62730 A86 1.90069 -0.00799 0.00000 -0.02690 -0.02682 1.87386 A87 2.35429 -0.00871 0.00000 -0.03956 -0.03981 2.31448 A88 2.02817 0.01672 0.00000 0.06657 0.06667 2.09484 A89 0.86277 -0.00027 0.00000 0.00865 0.00846 0.87123 A90 1.76608 0.00478 0.00000 0.02545 0.02527 1.79135 A91 1.76639 0.00478 0.00000 0.02545 0.02527 1.79165 A92 1.88177 0.01037 0.00000 0.03097 0.03062 1.91239 A93 2.11335 -0.00210 0.00000 -0.00912 -0.00911 2.10424 A94 2.06461 0.00286 0.00000 0.00969 0.00966 2.07428 A95 1.99856 -0.00128 0.00000 -0.01368 -0.01366 1.98489 A96 1.56912 0.00085 0.00000 -0.00212 -0.00213 1.56699 A97 1.58016 0.00228 0.00000 -0.00026 -0.00035 1.57982 A98 1.82363 -0.00208 0.00000 -0.01212 -0.01198 1.81164 A99 2.09103 -0.00107 0.00000 -0.00356 -0.00370 2.08733 A100 2.06461 0.00286 0.00000 0.00969 0.00967 2.07427 A101 2.11333 -0.00210 0.00000 -0.00910 -0.00909 2.10424 A102 1.56913 0.00085 0.00000 -0.00212 -0.00213 1.56700 A103 1.99862 -0.00128 0.00000 -0.01368 -0.01366 1.98497 A104 1.82383 -0.00208 0.00000 -0.01212 -0.01199 1.81184 A105 1.58029 0.00228 0.00000 -0.00026 -0.00034 1.57994 A106 2.09105 -0.00107 0.00000 -0.00357 -0.00371 2.08734 D1 2.94658 0.00134 0.00000 0.00480 0.00471 2.95129 D2 0.77821 0.00109 0.00000 -0.00495 -0.00486 0.77336 D3 -1.23215 0.00080 0.00000 -0.00253 -0.00253 -1.23467 D4 1.24908 0.00133 0.00000 0.00945 0.00925 1.25833 D5 -0.91928 0.00107 0.00000 -0.00030 -0.00031 -0.91960 D6 -2.92964 0.00078 0.00000 0.00211 0.00202 -2.92763 D7 1.57141 0.00007 0.00000 0.00317 0.00307 1.57448 D8 -0.59696 -0.00019 0.00000 -0.00658 -0.00650 -0.60345 D9 -2.60732 -0.00048 0.00000 -0.00417 -0.00416 -2.61148 D10 -0.54301 0.00051 0.00000 0.00549 0.00539 -0.53762 D11 -2.71138 0.00025 0.00000 -0.00426 -0.00417 -2.71555 D12 1.56145 -0.00004 0.00000 -0.00184 -0.00184 1.55961 D13 -1.71099 -0.00198 0.00000 -0.00888 -0.00900 -1.72000 D14 -2.71189 -0.00445 0.00000 -0.01619 -0.01630 -2.72819 D15 -0.41484 0.00699 0.00000 0.02159 0.02166 -0.39318 D16 0.33982 -0.00405 0.00000 -0.00831 -0.00843 0.33140 D17 -0.66107 -0.00652 0.00000 -0.01563 -0.01572 -0.67679 D18 1.63597 0.00492 0.00000 0.02216 0.02224 1.65821 D19 3.13834 -0.00503 0.00000 -0.01274 -0.01280 3.12554 D20 2.13745 -0.00750 0.00000 -0.02005 -0.02009 2.11735 D21 -1.84870 0.00395 0.00000 0.01773 0.01787 -1.83082 D22 2.41512 -0.00383 0.00000 -0.01089 -0.01092 2.40419 D23 1.41422 -0.00630 0.00000 -0.01820 -0.01822 1.39600 D24 -2.57192 0.00515 0.00000 0.01958 0.01975 -2.55218 D25 -2.94017 -0.00011 0.00000 0.00193 0.00204 -2.93813 D26 0.02079 -0.00211 0.00000 -0.01717 -0.01713 0.00366 D27 0.56712 0.00139 0.00000 0.00059 0.00067 0.56779 D28 -2.75511 -0.00061 0.00000 -0.01850 -0.01849 -2.77360 D29 -1.10796 0.00163 0.00000 0.01057 0.01064 -1.09732 D30 1.85300 -0.00037 0.00000 -0.00852 -0.00853 1.84447 D31 0.91941 -0.00107 0.00000 0.00028 0.00029 0.91970 D32 2.92978 -0.00078 0.00000 -0.00213 -0.00204 2.92774 D33 -1.24893 -0.00133 0.00000 -0.00948 -0.00928 -1.25821 D34 -0.77847 -0.00109 0.00000 0.00495 0.00486 -0.77361 D35 1.23190 -0.00080 0.00000 0.00254 0.00253 1.23443 D36 -2.94681 -0.00134 0.00000 -0.00481 -0.00472 -2.95152 D37 0.59648 0.00019 0.00000 0.00658 0.00649 0.60296 D38 2.60684 0.00048 0.00000 0.00417 0.00416 2.61100 D39 -1.57186 -0.00007 0.00000 -0.00318 -0.00308 -1.57495 D40 2.71106 -0.00025 0.00000 0.00426 0.00417 2.71523 D41 -1.56176 0.00004 0.00000 0.00185 0.00185 -1.55991 D42 0.54272 -0.00051 0.00000 -0.00550 -0.00540 0.53732 D43 -3.13747 0.00503 0.00000 0.01274 0.01280 -3.12467 D44 -2.13760 0.00750 0.00000 0.02005 0.02010 -2.11751 D45 1.84871 -0.00395 0.00000 -0.01775 -0.01788 1.83083 D46 1.71127 0.00198 0.00000 0.00888 0.00901 1.72027 D47 2.71113 0.00445 0.00000 0.01620 0.01631 2.72744 D48 0.41426 -0.00700 0.00000 -0.02160 -0.02167 0.39259 D49 -0.33955 0.00405 0.00000 0.00831 0.00842 -0.33113 D50 0.66031 0.00652 0.00000 0.01563 0.01572 0.67603 D51 -1.63656 -0.00493 0.00000 -0.02217 -0.02226 -1.65882 D52 -2.41503 0.00383 0.00000 0.01089 0.01092 -2.40411 D53 -1.41517 0.00630 0.00000 0.01821 0.01822 -1.39695 D54 2.57115 -0.00515 0.00000 -0.01959 -0.01976 2.55139 D55 -0.02081 0.00211 0.00000 0.01717 0.01713 -0.00368 D56 2.94015 0.00011 0.00000 -0.00193 -0.00204 2.93811 D57 2.75514 0.00062 0.00000 0.01851 0.01850 2.77364 D58 -0.56708 -0.00139 0.00000 -0.00059 -0.00068 -0.56776 D59 -1.85260 0.00037 0.00000 0.00853 0.00853 -1.84407 D60 1.10836 -0.00163 0.00000 -0.01058 -0.01064 1.09771 D61 0.52621 -0.00050 0.00000 -0.00949 -0.00944 0.51677 D62 -2.01871 0.00154 0.00000 0.01022 0.01023 -2.00848 D63 -0.09674 0.00112 0.00000 0.00755 0.00758 -0.08917 D64 2.33576 -0.00060 0.00000 -0.00118 -0.00115 2.33461 D65 -1.67392 -0.00271 0.00000 -0.01239 -0.01253 -1.68645 D66 0.24805 -0.00313 0.00000 -0.01506 -0.01518 0.23287 D67 2.68056 -0.00485 0.00000 -0.02379 -0.02391 2.65664 D68 1.92837 0.00214 0.00000 0.01140 0.01138 1.93975 D69 -2.43285 0.00172 0.00000 0.00873 0.00873 -2.42412 D70 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D71 0.05583 -0.00045 0.00000 0.00079 0.00078 0.05661 D72 1.97780 -0.00087 0.00000 -0.00187 -0.00187 1.97592 D73 -1.87288 -0.00259 0.00000 -0.01061 -0.01061 -1.88349 D74 -2.79745 0.00003 0.00000 0.00869 0.00862 -2.78883 D75 -0.87548 -0.00040 0.00000 0.00602 0.00597 -0.86951 D76 1.55703 -0.00212 0.00000 -0.00271 -0.00276 1.55426 D77 0.00040 0.00000 0.00000 0.00000 0.00000 0.00039 D78 -0.00849 0.00122 0.00000 0.00872 0.00849 0.00000 D79 -0.47104 -0.00176 0.00000 -0.00707 -0.00709 -0.47813 D80 1.74860 0.00080 0.00000 -0.00359 -0.00368 1.74492 D81 -1.84005 -0.00049 0.00000 0.00472 0.00469 -1.83536 D82 0.47036 -0.00154 0.00000 -0.01319 -0.01310 0.45726 D83 -1.74805 -0.00080 0.00000 0.00358 0.00367 -1.74438 D84 -1.75694 0.00043 0.00000 0.01231 0.01217 -1.74477 D85 -2.21949 -0.00256 0.00000 -0.00348 -0.00341 -2.22290 D86 0.00016 0.00000 0.00000 -0.00001 -0.00001 0.00015 D87 2.69469 -0.00129 0.00000 0.00831 0.00836 2.70305 D88 -1.27808 -0.00234 0.00000 -0.00961 -0.00943 -1.28751 D89 0.00969 -0.00123 0.00000 -0.00874 -0.00851 0.00118 D90 0.00080 0.00000 0.00000 -0.00002 -0.00002 0.00078 D91 -0.46175 -0.00299 0.00000 -0.01581 -0.01560 -0.47735 D92 1.75790 -0.00043 0.00000 -0.01233 -0.01219 1.74570 D93 -1.83076 -0.00172 0.00000 -0.00401 -0.00382 -1.83458 D94 0.47966 -0.00277 0.00000 -0.02193 -0.02161 0.45804 D95 0.47162 0.00176 0.00000 0.00707 0.00709 0.47871 D96 0.46273 0.00299 0.00000 0.01579 0.01559 0.47831 D97 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D98 2.21982 0.00256 0.00000 0.00348 0.00341 2.22324 D99 -1.36883 0.00127 0.00000 0.01180 0.01178 -1.35705 D100 0.94159 0.00022 0.00000 -0.00612 -0.00601 0.93558 D101 1.84050 0.00049 0.00000 -0.00472 -0.00469 1.83581 D102 1.83161 0.00171 0.00000 0.00400 0.00381 1.83542 D103 1.36906 -0.00127 0.00000 -0.01179 -0.01177 1.35729 D104 -2.69448 0.00129 0.00000 -0.00831 -0.00836 -2.70284 D105 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D106 2.31047 -0.00105 0.00000 -0.01791 -0.01779 2.29268 D107 -0.46981 0.00154 0.00000 0.01319 0.01310 -0.45671 D108 -0.47870 0.00276 0.00000 0.02191 0.02159 -0.45711 D109 -0.94125 -0.00022 0.00000 0.00612 0.00601 -0.93524 D110 1.27840 0.00234 0.00000 0.00960 0.00942 1.28782 D111 -2.31026 0.00105 0.00000 0.01791 0.01779 -2.29247 D112 0.00016 0.00000 0.00000 0.00000 0.00000 0.00015 D113 1.99783 0.00166 0.00000 -0.00703 -0.00698 1.99085 D114 -2.73658 -0.00049 0.00000 -0.01590 -0.01594 -2.75252 D115 0.39432 0.00195 0.00000 -0.00184 -0.00195 0.39238 D116 0.79181 -0.00158 0.00000 -0.00888 -0.00880 0.78300 D117 2.34058 -0.00373 0.00000 -0.01775 -0.01776 2.32282 D118 -0.81170 -0.00130 0.00000 -0.00369 -0.00377 -0.81547 D119 -0.02582 0.00058 0.00000 0.00059 0.00060 -0.02521 D120 1.52296 -0.00157 0.00000 -0.00828 -0.00835 1.51461 D121 -1.62932 0.00087 0.00000 0.00578 0.00564 -1.62368 D122 -1.55711 0.00009 0.00000 -0.00043 -0.00029 -1.55739 D123 -0.00833 -0.00207 0.00000 -0.00930 -0.00924 -0.01757 D124 3.12257 0.00037 0.00000 0.00476 0.00475 3.12732 D125 0.27914 0.00079 0.00000 0.00221 0.00221 0.28135 D126 1.82792 -0.00137 0.00000 -0.00666 -0.00674 1.82118 D127 -1.32436 0.00107 0.00000 0.00740 0.00725 -1.31712 D128 1.46010 0.00052 0.00000 0.00138 0.00129 1.46139 D129 -2.67525 -0.00062 0.00000 -0.00785 -0.00793 -2.68319 D130 2.53898 -0.00131 0.00000 0.00194 0.00190 2.54088 D131 -1.59637 -0.00244 0.00000 -0.00729 -0.00732 -1.60369 D132 -2.14812 0.00113 0.00000 0.00923 0.00922 -2.13891 D133 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D134 2.16638 -0.00136 0.00000 -0.00078 -0.00075 2.16563 D135 -1.96897 -0.00250 0.00000 -0.01001 -0.00997 -1.97894 D136 -0.74961 0.00113 0.00000 -0.00671 -0.00666 -0.75627 D137 -1.31647 0.00184 0.00000 -0.00515 -0.00498 -1.32145 D138 -0.36891 -0.00215 0.00000 -0.00035 -0.00081 -0.36972 D139 -0.03548 0.00041 0.00000 -0.00011 -0.00010 -0.03557 D140 -0.60234 0.00111 0.00000 0.00146 0.00159 -0.60075 D141 0.34522 -0.00288 0.00000 0.00626 0.00576 0.35098 D142 -2.77001 0.00059 0.00000 -0.00383 -0.00377 -2.77378 D143 2.94632 0.00129 0.00000 -0.00226 -0.00209 2.94423 D144 -2.38932 -0.00270 0.00000 0.00254 0.00208 -2.38723 D145 1.45501 -0.00155 0.00000 -0.00925 -0.00931 1.44570 D146 0.88815 -0.00085 0.00000 -0.00768 -0.00763 0.88053 D147 1.83570 -0.00484 0.00000 -0.00289 -0.00345 1.83225 D148 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D149 2.17190 -0.00051 0.00000 0.00752 0.00732 2.17923 D150 -2.08467 0.00102 0.00000 0.01058 0.01057 -2.07410 D151 0.77411 0.00026 0.00000 0.01002 0.01002 0.78413 D152 -0.77375 -0.00026 0.00000 -0.01001 -0.01002 -0.78377 D153 1.39796 -0.00077 0.00000 -0.00250 -0.00270 1.39526 D154 -2.85862 0.00077 0.00000 0.00056 0.00055 -2.85807 D155 0.00017 0.00000 0.00000 0.00000 0.00000 0.00016 D156 -2.17150 0.00051 0.00000 -0.00752 -0.00733 -2.17883 D157 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D158 2.02681 0.00153 0.00000 0.00305 0.00324 2.03006 D159 -1.39759 0.00077 0.00000 0.00249 0.00269 -1.39489 D160 2.08508 -0.00102 0.00000 -0.01058 -0.01057 2.07451 D161 -2.02639 -0.00153 0.00000 -0.00307 -0.00326 -2.02965 D162 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00021 D163 2.85900 -0.00077 0.00000 -0.00057 -0.00055 2.85845 D164 0.47013 0.00228 0.00000 0.00985 0.00985 0.47998 D165 0.06710 -0.00055 0.00000 0.00109 0.00107 0.06816 D166 -0.93121 0.00192 0.00000 0.01068 0.01067 -0.92055 D167 -0.31470 -0.00150 0.00000 0.00479 0.00471 -0.30999 D168 -3.01162 0.00747 0.00000 0.02103 0.02106 -2.99055 D169 -2.39511 0.00405 0.00000 0.01514 0.01511 -2.38000 D170 0.75027 -0.00113 0.00000 0.00672 0.00667 0.75694 D171 1.31690 -0.00184 0.00000 0.00515 0.00498 1.32188 D172 0.36985 0.00215 0.00000 0.00033 0.00079 0.37064 D173 -1.45435 0.00155 0.00000 0.00926 0.00932 -1.44503 D174 -0.88771 0.00085 0.00000 0.00769 0.00763 -0.88008 D175 -1.83477 0.00484 0.00000 0.00288 0.00344 -1.83133 D176 2.77066 -0.00059 0.00000 0.00383 0.00378 2.77444 D177 -2.94589 -0.00129 0.00000 0.00226 0.00209 -2.94380 D178 2.39025 0.00270 0.00000 -0.00255 -0.00210 2.38814 D179 0.03599 -0.00041 0.00000 0.00011 0.00010 0.03609 D180 0.60263 -0.00111 0.00000 -0.00146 -0.00159 0.60104 D181 -0.34442 0.00287 0.00000 -0.00628 -0.00578 -0.35021 D182 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D183 -2.68065 0.00485 0.00000 0.02378 0.02391 -2.65675 D184 -2.33655 0.00060 0.00000 0.00118 0.00115 -2.33540 D185 1.87211 0.00259 0.00000 0.01059 0.01059 1.88270 D186 -1.55717 0.00212 0.00000 0.00271 0.00276 -1.55441 D187 -1.92909 -0.00214 0.00000 -0.01140 -0.01139 -1.94048 D188 1.67378 0.00271 0.00000 0.01238 0.01252 1.68630 D189 2.01787 -0.00154 0.00000 -0.01022 -0.01024 2.00764 D190 -0.05664 0.00045 0.00000 -0.00081 -0.00079 -0.05744 D191 2.79726 -0.00003 0.00000 -0.00869 -0.00863 2.78863 D192 2.43184 -0.00172 0.00000 -0.00873 -0.00874 2.42310 D193 -0.24848 0.00313 0.00000 0.01505 0.01518 -0.23330 D194 0.09562 -0.00112 0.00000 -0.00755 -0.00758 0.08804 D195 -1.97890 0.00087 0.00000 0.00186 0.00186 -1.97703 D196 0.87501 0.00040 0.00000 -0.00602 -0.00597 0.86903 D197 -0.47047 -0.00228 0.00000 -0.00985 -0.00985 -0.48033 D198 -0.06807 0.00055 0.00000 -0.00110 -0.00108 -0.06916 D199 0.93101 -0.00192 0.00000 -0.01067 -0.01066 0.92036 D200 0.31387 0.00149 0.00000 -0.00480 -0.00473 0.30914 D201 3.01225 -0.00747 0.00000 -0.02102 -0.02106 2.99119 D202 2.39510 -0.00406 0.00000 -0.01516 -0.01513 2.37997 D203 -0.52630 0.00050 0.00000 0.00950 0.00945 -0.51685 D204 1.55784 -0.00009 0.00000 0.00042 0.00028 1.55812 D205 0.00825 0.00207 0.00000 0.00929 0.00923 0.01748 D206 -3.12264 -0.00037 0.00000 -0.00476 -0.00475 -3.12739 D207 -0.79133 0.00158 0.00000 0.00889 0.00881 -0.78252 D208 -2.34093 0.00373 0.00000 0.01776 0.01777 -2.32316 D209 0.81137 0.00130 0.00000 0.00371 0.00378 0.81515 D210 0.02619 -0.00059 0.00000 -0.00060 -0.00061 0.02558 D211 -1.52340 0.00157 0.00000 0.00827 0.00834 -1.51506 D212 1.62889 -0.00087 0.00000 -0.00578 -0.00564 1.62325 D213 -1.99719 -0.00166 0.00000 0.00703 0.00698 -1.99021 D214 2.73640 0.00049 0.00000 0.01590 0.01594 2.75234 D215 -0.39449 -0.00194 0.00000 0.00184 0.00196 -0.39253 D216 -0.27815 -0.00079 0.00000 -0.00222 -0.00222 -0.28038 D217 -1.82775 0.00137 0.00000 0.00665 0.00673 -1.82102 D218 1.32455 -0.00107 0.00000 -0.00740 -0.00725 1.31730 D219 -0.00029 0.00000 0.00000 0.00000 0.00000 -0.00029 D220 2.14759 -0.00114 0.00000 -0.00924 -0.00923 2.13836 D221 2.67530 0.00061 0.00000 0.00785 0.00793 2.68322 D222 -1.46001 -0.00052 0.00000 -0.00139 -0.00130 -1.46131 D223 1.59636 0.00244 0.00000 0.00729 0.00732 1.60368 D224 -2.53895 0.00131 0.00000 -0.00195 -0.00191 -2.54086 D225 1.96820 0.00250 0.00000 0.01001 0.00998 1.97818 D226 -2.16710 0.00136 0.00000 0.00077 0.00074 -2.16636 D227 0.14709 0.00276 0.00000 0.00329 0.00346 0.15055 D228 -0.95494 -0.00190 0.00000 -0.01835 -0.01877 -0.97371 D229 1.08860 0.00122 0.00000 0.00632 0.00674 1.09534 D230 -0.01343 -0.00343 0.00000 -0.01532 -0.01549 -0.02892 D231 -2.06144 0.00300 0.00000 0.01681 0.01798 -2.04346 D232 3.11971 -0.00165 0.00000 -0.00483 -0.00425 3.11546 D233 -0.14632 -0.00275 0.00000 -0.00329 -0.00345 -0.14977 D234 0.95518 0.00190 0.00000 0.01835 0.01877 0.97395 D235 -1.08804 -0.00122 0.00000 -0.00631 -0.00673 -1.09477 D236 0.01346 0.00343 0.00000 0.01532 0.01549 0.02895 D237 2.06199 -0.00300 0.00000 -0.01680 -0.01798 2.04401 D238 -3.11969 0.00165 0.00000 0.00483 0.00424 -3.11545 D239 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D240 -0.89502 0.00078 0.00000 0.00066 0.00085 -0.89417 D241 -1.23237 0.00317 0.00000 0.01035 0.01049 -1.22188 D242 -2.96328 0.00209 0.00000 0.01946 0.01958 -2.94371 D243 0.89522 -0.00078 0.00000 -0.00066 -0.00084 0.89438 D244 0.00016 0.00000 0.00000 0.00000 0.00000 0.00015 D245 -0.33720 0.00239 0.00000 0.00969 0.00964 -0.32756 D246 -2.06811 0.00131 0.00000 0.01880 0.01873 -2.04938 D247 1.23276 -0.00317 0.00000 -0.01035 -0.01049 1.22227 D248 0.33769 -0.00239 0.00000 -0.00970 -0.00965 0.32804 D249 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00033 D250 -1.73057 -0.00108 0.00000 0.00910 0.00908 -1.72150 D251 2.96339 -0.00209 0.00000 -0.01946 -0.01958 2.94382 D252 2.06833 -0.00131 0.00000 -0.01881 -0.01874 2.04959 D253 1.73097 0.00108 0.00000 -0.00912 -0.00910 1.72188 D254 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 Item Value Threshold Converged? Maximum Force 0.038589 0.000450 NO RMS Force 0.005324 0.000300 NO Maximum Displacement 0.105247 0.001800 NO RMS Displacement 0.014325 0.001200 NO Predicted change in Energy=-1.838944D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391411 -1.361813 0.138907 2 6 0 -1.390627 1.362076 0.139789 3 6 0 0.323320 0.689768 -1.115181 4 1 0 -0.055511 1.327935 -1.883746 5 1 0 -1.234067 2.425670 0.027200 6 1 0 -1.235449 -2.425417 0.025599 7 6 0 -0.950611 0.771629 1.452866 8 1 0 0.027519 1.154572 1.739262 9 1 0 -1.649839 1.130869 2.213046 10 6 0 -0.951203 -0.772493 1.452417 11 1 0 0.026567 -1.156376 1.738782 12 1 0 -1.650866 -1.131644 2.212242 13 6 0 0.323168 -0.689618 -1.115282 14 1 0 -0.055687 -1.327591 -1.883998 15 6 0 1.425243 -1.143722 -0.234503 16 6 0 1.425534 1.143536 -0.234406 17 8 0 2.041058 -0.000190 0.287524 18 8 0 1.824529 -2.229782 0.068619 19 8 0 1.825092 2.229477 0.068786 20 6 0 -2.294985 0.700443 -0.652584 21 1 0 -2.865293 1.233760 -1.397347 22 6 0 -2.295366 -0.699153 -0.653063 23 1 0 -2.865920 -1.231658 -1.398218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723890 0.000000 3 C 2.953307 2.228130 0.000000 4 H 3.620843 2.424540 1.068393 0.000000 5 H 3.792396 1.080935 2.596891 2.499146 0.000000 6 H 1.080933 3.792391 3.665449 4.373272 4.851088 7 C 2.544085 1.505461 2.867832 3.499094 2.201981 8 H 3.302528 2.147675 2.907126 3.628103 2.477588 9 H 3.253046 2.102152 3.894229 4.400503 2.574354 10 C 1.505454 2.544105 3.217945 4.042777 3.512763 11 H 2.147665 3.302699 3.411952 4.393319 4.165305 12 H 2.102146 3.252911 4.276294 5.037044 4.195547 13 C 2.228141 2.953260 1.379386 2.191908 3.665415 14 H 2.424350 3.621062 2.191908 2.655526 4.373583 15 C 2.849656 3.787908 2.313334 3.319898 4.458809 16 C 3.788313 2.849306 1.482075 2.224370 2.964082 17 O 3.695666 3.695139 2.322551 3.297564 4.083994 18 O 3.331753 4.821176 3.489811 4.472542 5.570454 19 O 4.821635 3.331407 2.455158 2.856891 3.065725 20 C 2.386589 1.372398 2.658878 2.631492 2.136366 21 H 3.356993 2.133984 3.246967 2.853126 2.472020 22 C 1.372395 2.386595 3.000028 3.261996 3.369516 23 H 2.133980 3.356994 3.734064 3.832186 4.250978 6 7 8 9 10 6 H 0.000000 7 C 3.512738 0.000000 8 H 4.165099 1.088763 0.000000 9 H 4.195690 1.093548 1.743147 0.000000 10 C 2.201991 1.544122 2.180311 2.165511 0.000000 11 H 2.477528 2.180328 2.310948 2.875196 1.088763 12 H 2.574457 2.165516 2.875320 2.262513 1.093550 13 C 2.596901 3.217629 3.411285 4.276061 2.867746 14 H 2.498725 4.042558 4.392729 5.036975 3.498821 15 C 2.964740 3.487186 3.336396 4.540968 2.937858 16 C 4.459357 2.937901 2.418663 3.930407 3.487896 17 O 4.084829 3.302092 2.737765 4.313890 3.302582 18 O 3.066527 4.315786 4.180209 5.288079 3.426846 19 O 5.571069 3.427174 2.679025 4.228467 4.316719 20 C 3.369504 2.499065 3.364696 2.968723 2.899365 21 H 4.250970 3.464575 4.267662 3.810886 3.976172 22 C 2.136350 2.899397 3.815142 3.461253 2.499040 23 H 2.471994 3.976210 4.889771 4.483483 3.464548 11 12 13 14 15 11 H 0.000000 12 H 1.743145 0.000000 13 C 2.907149 3.894177 0.000000 14 H 3.627756 4.400247 1.068393 0.000000 15 C 2.418742 3.930542 1.482077 2.224364 0.000000 16 C 3.337690 4.541670 2.313355 3.319885 2.287258 17 O 2.738812 4.314514 2.322568 3.297550 1.399787 18 O 2.678491 4.228404 2.455160 2.856899 1.196177 19 O 4.181815 5.289028 3.489829 4.472519 3.410327 20 C 3.815234 3.461020 3.000181 3.262478 4.173228 21 H 4.889878 4.483202 3.734331 3.832914 5.041163 22 C 3.364721 2.968569 2.659032 2.631786 3.770380 23 H 4.267659 3.810746 3.247174 2.853523 4.447027 16 17 18 19 20 16 C 0.000000 17 O 1.399782 0.000000 18 O 3.410322 2.250752 0.000000 19 O 1.196176 2.250755 4.459259 0.000000 20 C 3.770075 4.491765 5.106540 4.453465 0.000000 21 H 4.446545 5.332325 6.011622 5.014051 1.079050 22 C 4.173233 4.491973 4.453895 5.106477 1.399597 23 H 5.041089 5.332604 5.014795 6.011418 2.148244 21 22 23 21 H 0.000000 22 C 2.148239 0.000000 23 H 2.465418 1.079050 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385377 1.361795 0.126435 2 6 0 1.384565 -1.362094 0.127324 3 6 0 -0.341882 -0.689762 -1.110380 4 1 0 0.029208 -1.327935 -1.882709 5 1 0 1.226868 -2.425686 0.016312 6 1 0 1.228300 2.425402 0.014698 7 6 0 0.957758 -0.771642 1.444751 8 1 0 -0.017453 -1.154571 1.740950 9 1 0 1.664575 -1.130891 2.197876 10 6 0 0.958366 0.772481 1.444297 11 1 0 -0.016475 1.156377 1.740461 12 1 0 1.665625 1.131622 2.197062 13 6 0 -0.341712 0.689624 -1.110483 14 1 0 0.029417 1.327591 -1.882962 15 6 0 -1.434886 1.143742 -0.218687 16 6 0 -1.435206 -1.143516 -0.218587 17 8 0 -2.045445 0.000219 0.309494 18 8 0 -1.831094 2.229808 0.088427 19 8 0 -1.831716 -2.229451 0.088600 20 6 0 2.280934 -0.700474 -0.674085 21 1 0 2.843731 -1.233798 -1.424534 22 6 0 2.281329 0.699123 -0.674568 23 1 0 2.844383 1.231620 -1.425411 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2115681 0.8951539 0.6831676 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1936049684 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.599763603 A.U. after 13 cycles Convg = 0.6111D-08 -V/T = 2.0021 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 0.004076557 -0.005020127 -0.009056425 2 6 0.004077967 0.005024040 -0.009056230 3 6 -0.001723727 0.002067797 -0.000728719 4 1 0.006691733 -0.003108927 0.001279670 5 1 -0.003485403 -0.004597102 0.000772469 6 1 -0.003482853 0.004597528 0.000778077 7 6 0.004822286 0.007543609 0.011386008 8 1 -0.006659120 -0.000388653 -0.000527399 9 1 0.003080990 -0.001866321 -0.004538156 10 6 0.004808585 -0.007555426 0.011387038 11 1 -0.006658227 0.000393040 -0.000530633 12 1 0.003082520 0.001867601 -0.004536506 13 6 -0.001724115 -0.002065151 -0.000741127 14 1 0.006691883 0.003108293 0.001279365 15 6 0.015311290 -0.006799829 0.004524224 16 6 0.015316620 0.006796464 0.004522297 17 8 -0.015422943 0.000002620 -0.004452404 18 8 -0.008864461 0.003835774 -0.005979726 19 8 -0.008865132 -0.003833345 -0.005980891 20 6 -0.009723268 -0.002781657 0.003073183 21 1 0.004183254 -0.002109529 0.002024802 22 6 -0.009716754 0.002781771 0.003074389 23 1 0.004182318 0.002107530 0.002026694 ------------------------------------------------------------------- Cartesian Forces: Max 0.015422943 RMS 0.005913822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006839929 RMS 0.001388549 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 --- -0.02543 0.00022 0.00086 0.00243 0.00244 Eigenvalues --- 0.00324 0.00411 0.00437 0.00798 0.00864 Eigenvalues --- 0.00864 0.00987 0.00994 0.01112 0.01265 Eigenvalues --- 0.01304 0.01390 0.01560 0.01681 0.01684 Eigenvalues --- 0.01897 0.02046 0.02084 0.02146 0.02287 Eigenvalues --- 0.02673 0.02960 0.03173 0.03477 0.03565 Eigenvalues --- 0.04117 0.04296 0.04490 0.05034 0.06340 Eigenvalues --- 0.06507 0.07077 0.07394 0.09244 0.09431 Eigenvalues --- 0.10328 0.11740 0.13105 0.16686 0.17193 Eigenvalues --- 0.19136 0.20240 0.20684 0.23247 0.23495 Eigenvalues --- 0.23596 0.25486 0.26614 0.26869 0.27621 Eigenvalues --- 0.28657 0.29334 0.31054 0.33928 0.34190 Eigenvalues --- 0.43514 0.65714 0.67901 Eigenvectors required to have negative eigenvalues: R3 R7 R20 R14 R5 1 -0.31453 -0.31451 -0.21983 -0.21983 -0.18117 R11 R8 R4 R29 R15 1 -0.18110 -0.15687 -0.15683 -0.15067 -0.15067 RFO step: Lambda0=7.313363749D-05 Lambda=-5.91363991D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.875 Iteration 1 RMS(Cart)= 0.01080027 RMS(Int)= 0.00024714 Iteration 2 RMS(Cart)= 0.00016309 RMS(Int)= 0.00014647 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04267 -0.00365 0.00000 -0.01229 -0.01220 2.03047 R2 2.84490 0.00241 0.00000 0.01910 0.01895 2.86385 R3 4.21058 0.00044 0.00000 0.03152 0.03160 4.24218 R4 4.58136 -0.00041 0.00000 0.06421 0.06420 4.64556 R5 5.38507 -0.00127 0.00000 0.00828 0.00835 5.39342 R6 2.59345 -0.00023 0.00000 -0.00390 -0.00392 2.58953 R7 4.21055 0.00044 0.00000 0.03145 0.03153 4.24208 R8 4.58172 -0.00042 0.00000 0.06413 0.06412 4.64584 R9 2.04267 -0.00365 0.00000 -0.01229 -0.01220 2.03047 R10 2.84491 0.00241 0.00000 0.01910 0.01896 2.86386 R11 5.38441 -0.00127 0.00000 0.00831 0.00837 5.39278 R12 2.59346 -0.00023 0.00000 -0.00390 -0.00392 2.58954 R13 2.01897 -0.00417 0.00000 -0.01009 -0.01007 2.00890 R14 4.90741 -0.00074 0.00000 0.04384 0.04388 4.95129 R15 5.41942 0.00154 0.00000 0.03449 0.03442 5.45384 R16 2.60666 -0.00114 0.00000 -0.00995 -0.01022 2.59644 R17 2.80072 -0.00183 0.00000 -0.00153 -0.00168 2.79903 R18 5.02455 0.00157 0.00000 0.07883 0.07889 5.10344 R19 4.97280 0.00225 0.00000 0.13076 0.13061 5.10341 R20 4.90743 -0.00074 0.00000 0.04393 0.04397 4.95140 R21 2.05746 -0.00633 0.00000 -0.01580 -0.01580 2.04166 R22 2.06651 -0.00574 0.00000 -0.01456 -0.01456 2.05195 R23 2.91797 0.00425 0.00000 0.02110 0.02098 2.93895 R24 4.57061 0.00215 0.00000 0.02391 0.02363 4.59425 R25 5.17363 -0.00020 0.00000 -0.04112 -0.04118 5.13245 R26 5.06262 -0.00087 0.00000 0.01697 0.01729 5.07991 R27 2.05746 -0.00633 0.00000 -0.01580 -0.01580 2.04167 R28 2.06651 -0.00574 0.00000 -0.01456 -0.01456 2.05195 R29 5.41925 0.00154 0.00000 0.03456 0.03448 5.45374 R30 4.57076 0.00215 0.00000 0.02390 0.02363 4.59439 R31 5.17560 -0.00020 0.00000 -0.04108 -0.04114 5.13447 R32 5.06161 -0.00087 0.00000 0.01690 0.01722 5.07883 R33 2.01897 -0.00417 0.00000 -0.01009 -0.01007 2.00890 R34 2.80072 -0.00183 0.00000 -0.00153 -0.00168 2.79904 R35 5.02484 0.00157 0.00000 0.07882 0.07888 5.10373 R36 4.97335 0.00225 0.00000 0.13071 0.13057 5.10392 R37 2.64521 -0.00157 0.00000 -0.00762 -0.00714 2.63807 R38 2.26045 -0.00684 0.00000 -0.00846 -0.00856 2.25189 R39 2.64520 -0.00157 0.00000 -0.00762 -0.00714 2.63806 R40 2.26045 -0.00684 0.00000 -0.00846 -0.00856 2.25189 R41 2.03911 -0.00465 0.00000 -0.01011 -0.01011 2.02900 R42 2.64486 -0.00370 0.00000 -0.00611 -0.00599 2.63887 R43 2.03911 -0.00465 0.00000 -0.01010 -0.01010 2.02900 A1 2.02022 -0.00035 0.00000 0.00469 0.00459 2.02481 A2 1.41712 0.00087 0.00000 0.00965 0.00988 1.42700 A3 1.48966 0.00052 0.00000 0.01884 0.01892 1.50859 A4 2.10558 0.00010 0.00000 -0.00974 -0.01039 2.09519 A5 2.16686 -0.00117 0.00000 -0.01199 -0.01199 2.15487 A6 1.36469 -0.00016 0.00000 -0.00509 -0.00512 1.35957 A7 2.10259 -0.00007 0.00000 -0.00766 -0.00763 2.09497 A8 0.85661 -0.00105 0.00000 -0.00886 -0.00884 0.84778 A9 2.13942 0.00034 0.00000 0.02299 0.02297 2.16239 A10 1.41736 0.00087 0.00000 0.00961 0.00984 1.42720 A11 2.16697 -0.00117 0.00000 -0.01199 -0.01199 2.15498 A12 0.85668 -0.00105 0.00000 -0.00886 -0.00884 0.84784 A13 2.02020 -0.00035 0.00000 0.00470 0.00459 2.02479 A14 1.48934 0.00052 0.00000 0.01884 0.01892 1.50827 A15 2.10560 0.00010 0.00000 -0.00975 -0.01039 2.09520 A16 1.36493 -0.00016 0.00000 -0.00510 -0.00513 1.35980 A17 2.10262 -0.00007 0.00000 -0.00765 -0.00762 2.09499 A18 2.13945 0.00034 0.00000 0.02302 0.02299 2.16244 A19 1.87726 0.00014 0.00000 -0.00106 -0.00116 1.87611 A20 1.27085 0.00074 0.00000 0.01721 0.01751 1.28836 A21 2.05964 0.00074 0.00000 0.02038 0.02034 2.07998 A22 2.21083 -0.00076 0.00000 -0.00244 -0.00261 2.20822 A23 2.10404 -0.00034 0.00000 -0.00763 -0.00749 2.09655 A24 0.82385 -0.00036 0.00000 -0.00359 -0.00360 0.82026 A25 2.30288 -0.00063 0.00000 -0.00855 -0.00865 2.29423 A26 1.55071 0.00013 0.00000 0.00158 0.00156 1.55227 A27 0.83688 -0.00078 0.00000 -0.01663 -0.01659 0.82030 A28 1.59936 0.00049 0.00000 0.00269 0.00269 1.60205 A29 1.35867 -0.00058 0.00000 -0.01127 -0.01128 1.34739 A30 0.93559 0.00010 0.00000 -0.00966 -0.00960 0.92599 A31 1.88210 0.00088 0.00000 0.00317 0.00308 1.88517 A32 1.57472 -0.00026 0.00000 0.00031 0.00035 1.57506 A33 2.24942 -0.00051 0.00000 -0.02006 -0.02001 2.22942 A34 1.93271 0.00004 0.00000 0.00568 0.00570 1.93841 A35 1.86564 0.00013 0.00000 -0.00651 -0.00653 1.85911 A36 1.97342 -0.00113 0.00000 -0.00680 -0.00689 1.96653 A37 1.41670 0.00011 0.00000 0.00817 0.00809 1.42479 A38 2.72853 -0.00008 0.00000 -0.00336 -0.00341 2.72513 A39 1.54216 -0.00049 0.00000 -0.00267 -0.00267 1.53949 A40 1.85047 -0.00015 0.00000 -0.00097 -0.00089 1.84958 A41 1.93066 0.00083 0.00000 0.01010 0.01012 1.94078 A42 1.90547 0.00032 0.00000 -0.00190 -0.00201 1.90347 A43 1.87866 0.00072 0.00000 -0.00815 -0.00812 1.87054 A44 1.95293 -0.00077 0.00000 -0.01677 -0.01687 1.93605 A45 2.18940 -0.00133 0.00000 -0.01489 -0.01486 2.17454 A46 0.85676 0.00008 0.00000 0.00802 0.00786 0.86462 A47 1.97341 -0.00113 0.00000 -0.00679 -0.00689 1.96652 A48 1.93271 0.00004 0.00000 0.00566 0.00568 1.93839 A49 1.86563 0.00013 0.00000 -0.00650 -0.00652 1.85911 A50 1.93068 0.00083 0.00000 0.01010 0.01012 1.94080 A51 1.90548 0.00032 0.00000 -0.00189 -0.00200 1.90348 A52 1.54198 -0.00049 0.00000 -0.00270 -0.00269 1.53929 A53 1.85046 -0.00015 0.00000 -0.00097 -0.00088 1.84958 A54 1.41680 0.00011 0.00000 0.00817 0.00809 1.42489 A55 2.72863 -0.00008 0.00000 -0.00335 -0.00339 2.72524 A56 1.87852 0.00072 0.00000 -0.00815 -0.00813 1.87039 A57 1.95232 -0.00077 0.00000 -0.01676 -0.01687 1.93545 A58 2.18968 -0.00133 0.00000 -0.01489 -0.01487 2.17481 A59 0.85666 0.00008 0.00000 0.00803 0.00787 0.86452 A60 1.87730 0.00013 0.00000 -0.00107 -0.00116 1.87614 A61 2.30291 -0.00063 0.00000 -0.00857 -0.00866 2.29425 A62 1.59968 0.00049 0.00000 0.00267 0.00267 1.60235 A63 2.21083 -0.00076 0.00000 -0.00243 -0.00260 2.20823 A64 1.88207 0.00088 0.00000 0.00317 0.00308 1.88515 A65 1.57448 -0.00026 0.00000 0.00033 0.00036 1.57484 A66 0.82387 -0.00037 0.00000 -0.00361 -0.00361 0.82026 A67 1.27044 0.00074 0.00000 0.01724 0.01754 1.28798 A68 1.55121 0.00013 0.00000 0.00153 0.00151 1.55272 A69 0.83685 -0.00078 0.00000 -0.01664 -0.01659 0.82026 A70 2.05940 0.00074 0.00000 0.02037 0.02033 2.07973 A71 1.35869 -0.00058 0.00000 -0.01130 -0.01130 1.34739 A72 0.93557 0.00010 0.00000 -0.00967 -0.00961 0.92596 A73 2.10403 -0.00034 0.00000 -0.00762 -0.00748 2.09655 A74 2.24961 -0.00051 0.00000 -0.02011 -0.02005 2.22956 A75 0.82457 -0.00053 0.00000 0.00056 0.00053 0.82510 A76 2.03588 -0.00194 0.00000 -0.02760 -0.02770 2.00818 A77 1.80004 -0.00287 0.00000 -0.01481 -0.01460 1.78544 A78 1.62727 -0.00025 0.00000 0.01085 0.01087 1.63814 A79 1.87387 -0.00254 0.00000 -0.00990 -0.00978 1.86410 A80 2.31448 -0.00331 0.00000 -0.02297 -0.02311 2.29137 A81 2.09483 0.00584 0.00000 0.03283 0.03274 2.12757 A82 0.82466 -0.00053 0.00000 0.00056 0.00053 0.82520 A83 2.03568 -0.00194 0.00000 -0.02763 -0.02772 2.00796 A84 1.80002 -0.00287 0.00000 -0.01477 -0.01457 1.78546 A85 1.62730 -0.00025 0.00000 0.01082 0.01085 1.63815 A86 1.87386 -0.00254 0.00000 -0.00990 -0.00978 1.86408 A87 2.31448 -0.00331 0.00000 -0.02297 -0.02311 2.29137 A88 2.09484 0.00584 0.00000 0.03283 0.03275 2.12759 A89 0.87123 0.00067 0.00000 0.01781 0.01792 0.88915 A90 1.79135 0.00214 0.00000 0.03693 0.03703 1.82838 A91 1.79165 0.00215 0.00000 0.03694 0.03704 1.82870 A92 1.91239 0.00327 0.00000 0.01211 0.01110 1.92349 A93 2.10424 -0.00077 0.00000 -0.00708 -0.00728 2.09696 A94 2.07428 0.00091 0.00000 0.00228 0.00203 2.07631 A95 1.98489 -0.00054 0.00000 -0.01486 -0.01490 1.97000 A96 1.56699 0.00026 0.00000 -0.00032 -0.00035 1.56664 A97 1.57982 0.00045 0.00000 -0.00450 -0.00463 1.57519 A98 1.81164 -0.00062 0.00000 -0.00891 -0.00875 1.80289 A99 2.08733 -0.00035 0.00000 -0.00156 -0.00172 2.08560 A100 2.07427 0.00091 0.00000 0.00228 0.00204 2.07631 A101 2.10424 -0.00076 0.00000 -0.00706 -0.00727 2.09697 A102 1.56700 0.00026 0.00000 -0.00033 -0.00036 1.56664 A103 1.98497 -0.00054 0.00000 -0.01485 -0.01488 1.97008 A104 1.81184 -0.00062 0.00000 -0.00894 -0.00878 1.80306 A105 1.57994 0.00045 0.00000 -0.00449 -0.00462 1.57532 A106 2.08734 -0.00035 0.00000 -0.00157 -0.00174 2.08560 D1 2.95129 0.00066 0.00000 0.01898 0.01908 2.97036 D2 0.77336 0.00038 0.00000 0.00633 0.00645 0.77981 D3 -1.23467 0.00047 0.00000 0.00821 0.00826 -1.22641 D4 1.25833 0.00041 0.00000 0.00943 0.00942 1.26775 D5 -0.91960 0.00014 0.00000 -0.00322 -0.00321 -0.92281 D6 -2.92763 0.00022 0.00000 -0.00133 -0.00140 -2.92903 D7 1.57448 0.00004 0.00000 0.00143 0.00140 1.57587 D8 -0.60345 -0.00024 0.00000 -0.01122 -0.01123 -0.61468 D9 -2.61148 -0.00016 0.00000 -0.00934 -0.00942 -2.62090 D10 -0.53762 -0.00027 0.00000 -0.02167 -0.02163 -0.55925 D11 -2.71555 -0.00055 0.00000 -0.03433 -0.03426 -2.74981 D12 1.55961 -0.00046 0.00000 -0.03244 -0.03245 1.52716 D13 -1.72000 -0.00046 0.00000 -0.00042 -0.00032 -1.72032 D14 -2.72819 -0.00155 0.00000 0.00478 0.00461 -2.72358 D15 -0.39318 0.00230 0.00000 0.01421 0.01440 -0.37879 D16 0.33140 -0.00094 0.00000 0.00025 0.00020 0.33159 D17 -0.67679 -0.00203 0.00000 0.00545 0.00513 -0.67166 D18 1.65821 0.00182 0.00000 0.01488 0.01492 1.67313 D19 3.12554 -0.00113 0.00000 0.00338 0.00348 3.12902 D20 2.11735 -0.00223 0.00000 0.00858 0.00841 2.12576 D21 -1.83082 0.00163 0.00000 0.01801 0.01820 -1.81263 D22 2.40419 -0.00107 0.00000 -0.00942 -0.00956 2.39464 D23 1.39600 -0.00217 0.00000 -0.00422 -0.00462 1.39138 D24 -2.55218 0.00169 0.00000 0.00521 0.00516 -2.54701 D25 -2.93813 -0.00015 0.00000 -0.01394 -0.01348 -2.95162 D26 0.00366 -0.00134 0.00000 -0.05028 -0.04991 -0.04625 D27 0.56779 0.00092 0.00000 0.02583 0.02587 0.59366 D28 -2.77360 -0.00028 0.00000 -0.01052 -0.01055 -2.78416 D29 -1.09732 0.00095 0.00000 0.02308 0.02338 -1.07394 D30 1.84447 -0.00024 0.00000 -0.01326 -0.01304 1.83143 D31 0.91970 -0.00014 0.00000 0.00316 0.00315 0.92286 D32 2.92774 -0.00022 0.00000 0.00128 0.00134 2.92909 D33 -1.25821 -0.00042 0.00000 -0.00951 -0.00949 -1.26770 D34 -0.77361 -0.00038 0.00000 -0.00634 -0.00646 -0.78007 D35 1.23443 -0.00047 0.00000 -0.00822 -0.00827 1.22616 D36 -2.95152 -0.00066 0.00000 -0.01901 -0.01910 -2.97063 D37 0.60296 0.00024 0.00000 0.01121 0.01122 0.61418 D38 2.61100 0.00016 0.00000 0.00933 0.00941 2.62041 D39 -1.57495 -0.00004 0.00000 -0.00146 -0.00142 -1.57637 D40 2.71523 0.00055 0.00000 0.03433 0.03427 2.74950 D41 -1.55991 0.00046 0.00000 0.03245 0.03245 -1.52746 D42 0.53732 0.00027 0.00000 0.02166 0.02162 0.55895 D43 -3.12467 0.00113 0.00000 -0.00341 -0.00351 -3.12818 D44 -2.11751 0.00223 0.00000 -0.00859 -0.00841 -2.12592 D45 1.83083 -0.00163 0.00000 -0.01805 -0.01823 1.81260 D46 1.72027 0.00046 0.00000 0.00043 0.00034 1.72061 D47 2.72744 0.00155 0.00000 -0.00474 -0.00457 2.72287 D48 0.39259 -0.00230 0.00000 -0.01420 -0.01439 0.37820 D49 -0.33113 0.00094 0.00000 -0.00024 -0.00019 -0.33133 D50 0.67603 0.00203 0.00000 -0.00542 -0.00510 0.67093 D51 -1.65882 -0.00183 0.00000 -0.01488 -0.01492 -1.67374 D52 -2.40411 0.00107 0.00000 0.00942 0.00955 -2.39456 D53 -1.39695 0.00217 0.00000 0.00425 0.00465 -1.39230 D54 2.55139 -0.00169 0.00000 -0.00521 -0.00517 2.54622 D55 -0.00368 0.00134 0.00000 0.05030 0.04993 0.04625 D56 2.93811 0.00015 0.00000 0.01394 0.01349 2.95159 D57 2.77364 0.00028 0.00000 0.01052 0.01056 2.78420 D58 -0.56776 -0.00092 0.00000 -0.02585 -0.02589 -0.59365 D59 -1.84407 0.00024 0.00000 0.01328 0.01306 -1.83102 D60 1.09771 -0.00095 0.00000 -0.02309 -0.02339 1.07432 D61 0.51677 -0.00021 0.00000 -0.01056 -0.01038 0.50639 D62 -2.00848 0.00074 0.00000 0.02018 0.02038 -1.98810 D63 -0.08917 0.00056 0.00000 0.03481 0.03492 -0.05424 D64 2.33461 -0.00018 0.00000 0.01019 0.01038 2.34499 D65 -1.68645 -0.00078 0.00000 -0.00772 -0.00774 -1.69419 D66 0.23287 -0.00096 0.00000 0.00691 0.00680 0.23966 D67 2.65664 -0.00170 0.00000 -0.01772 -0.01775 2.63890 D68 1.93975 0.00092 0.00000 0.01000 0.01001 1.94976 D69 -2.42412 0.00074 0.00000 0.02463 0.02455 -2.39957 D70 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D71 0.05661 0.00010 0.00000 0.00689 0.00700 0.06361 D72 1.97592 -0.00008 0.00000 0.02152 0.02154 1.99746 D73 -1.88349 -0.00082 0.00000 -0.00311 -0.00301 -1.88649 D74 -2.78883 0.00024 0.00000 0.00801 0.00803 -2.78080 D75 -0.86951 0.00006 0.00000 0.02264 0.02256 -0.84695 D76 1.55426 -0.00068 0.00000 -0.00198 -0.00198 1.55229 D77 0.00039 0.00000 0.00000 -0.00002 -0.00002 0.00037 D78 0.00000 0.00055 0.00000 0.00890 0.00870 0.00870 D79 -0.47813 -0.00066 0.00000 -0.00277 -0.00276 -0.48089 D80 1.74492 0.00037 0.00000 0.02656 0.02652 1.77144 D81 -1.83536 -0.00017 0.00000 0.00838 0.00838 -1.82698 D82 0.45726 -0.00058 0.00000 -0.01247 -0.01241 0.44485 D83 -1.74438 -0.00037 0.00000 -0.02661 -0.02656 -1.77094 D84 -1.74477 0.00017 0.00000 -0.01768 -0.01784 -1.76261 D85 -2.22290 -0.00103 0.00000 -0.02935 -0.02930 -2.25220 D86 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00013 D87 2.70305 -0.00054 0.00000 -0.01821 -0.01816 2.68490 D88 -1.28751 -0.00095 0.00000 -0.03905 -0.03895 -1.32646 D89 0.00118 -0.00055 0.00000 -0.00898 -0.00879 -0.00761 D90 0.00078 0.00000 0.00000 -0.00006 -0.00006 0.00072 D91 -0.47735 -0.00120 0.00000 -0.01172 -0.01152 -0.48887 D92 1.74570 -0.00018 0.00000 0.01761 0.01776 1.76346 D93 -1.83458 -0.00072 0.00000 -0.00058 -0.00038 -1.83496 D94 0.45804 -0.00113 0.00000 -0.02143 -0.02118 0.43687 D95 0.47871 0.00066 0.00000 0.00274 0.00274 0.48144 D96 0.47831 0.00120 0.00000 0.01166 0.01146 0.48978 D97 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D98 2.22324 0.00103 0.00000 0.02933 0.02928 2.25252 D99 -1.35705 0.00049 0.00000 0.01114 0.01114 -1.34591 D100 0.93558 0.00008 0.00000 -0.00971 -0.00965 0.92592 D101 1.83581 0.00017 0.00000 -0.00837 -0.00838 1.82743 D102 1.83542 0.00071 0.00000 0.00055 0.00035 1.83577 D103 1.35729 -0.00049 0.00000 -0.01111 -0.01112 1.34617 D104 -2.70284 0.00054 0.00000 0.01822 0.01817 -2.68468 D105 0.00006 0.00000 0.00000 0.00003 0.00003 0.00008 D106 2.29268 -0.00041 0.00000 -0.02082 -0.02077 2.27191 D107 -0.45671 0.00058 0.00000 0.01243 0.01238 -0.44433 D108 -0.45711 0.00112 0.00000 0.02136 0.02111 -0.43600 D109 -0.93524 -0.00008 0.00000 0.00969 0.00964 -0.92560 D110 1.28782 0.00095 0.00000 0.03902 0.03892 1.32674 D111 -2.29247 0.00041 0.00000 0.02083 0.02079 -2.27169 D112 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D113 1.99085 0.00056 0.00000 0.01435 0.01435 2.00520 D114 -2.75252 -0.00022 0.00000 -0.00884 -0.00881 -2.76132 D115 0.39238 0.00096 0.00000 0.00678 0.00680 0.39918 D116 0.78300 -0.00047 0.00000 -0.00896 -0.00910 0.77391 D117 2.32282 -0.00126 0.00000 -0.03216 -0.03226 2.29057 D118 -0.81547 -0.00008 0.00000 -0.01653 -0.01665 -0.83211 D119 -0.02521 0.00004 0.00000 -0.00279 -0.00280 -0.02801 D120 1.51461 -0.00074 0.00000 -0.02598 -0.02596 1.48865 D121 -1.62368 0.00044 0.00000 -0.01036 -0.01035 -1.63404 D122 -1.55739 -0.00009 0.00000 -0.00123 -0.00123 -1.55862 D123 -0.01757 -0.00088 0.00000 -0.02443 -0.02439 -0.04196 D124 3.12732 0.00031 0.00000 -0.00880 -0.00878 3.11854 D125 0.28135 0.00008 0.00000 -0.00900 -0.00894 0.27242 D126 1.82118 -0.00070 0.00000 -0.03219 -0.03210 1.78908 D127 -1.31712 0.00048 0.00000 -0.01657 -0.01649 -1.33361 D128 1.46139 -0.00010 0.00000 -0.00422 -0.00422 1.45717 D129 -2.68319 -0.00050 0.00000 -0.01024 -0.01032 -2.69351 D130 2.54088 -0.00039 0.00000 0.00273 0.00282 2.54370 D131 -1.60369 -0.00079 0.00000 -0.00329 -0.00328 -1.60697 D132 -2.13891 0.00040 0.00000 0.00604 0.00612 -2.13279 D133 -0.00029 0.00000 0.00000 0.00002 0.00002 -0.00028 D134 2.16563 -0.00036 0.00000 0.00861 0.00865 2.17428 D135 -1.97894 -0.00076 0.00000 0.00259 0.00255 -1.97640 D136 -0.75627 0.00015 0.00000 -0.00844 -0.00843 -0.76470 D137 -1.32145 0.00031 0.00000 -0.00958 -0.00950 -1.33095 D138 -0.36972 -0.00002 0.00000 -0.00938 -0.00944 -0.37917 D139 -0.03557 -0.00003 0.00000 -0.00394 -0.00396 -0.03954 D140 -0.60075 0.00013 0.00000 -0.00509 -0.00503 -0.60578 D141 0.35098 -0.00020 0.00000 -0.00489 -0.00498 0.34600 D142 -2.77378 0.00006 0.00000 -0.00305 -0.00308 -2.77686 D143 2.94423 0.00022 0.00000 -0.00420 -0.00414 2.94008 D144 -2.38723 -0.00011 0.00000 -0.00400 -0.00409 -2.39132 D145 1.44570 -0.00067 0.00000 -0.00555 -0.00553 1.44017 D146 0.88053 -0.00051 0.00000 -0.00670 -0.00660 0.87392 D147 1.83225 -0.00085 0.00000 -0.00650 -0.00655 1.82571 D148 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021 D149 2.17923 -0.00015 0.00000 0.01026 0.01022 2.18945 D150 -2.07410 0.00033 0.00000 0.01375 0.01379 -2.06031 D151 0.78413 0.00000 0.00000 0.00351 0.00357 0.78771 D152 -0.78377 0.00000 0.00000 -0.00350 -0.00357 -0.78734 D153 1.39526 -0.00015 0.00000 0.00674 0.00665 1.40190 D154 -2.85807 0.00033 0.00000 0.01024 0.01022 -2.84786 D155 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D156 -2.17883 0.00015 0.00000 -0.01026 -0.01023 -2.18906 D157 0.00020 0.00000 0.00000 -0.00002 -0.00002 0.00018 D158 2.03006 0.00048 0.00000 0.00348 0.00355 2.03361 D159 -1.39489 0.00015 0.00000 -0.00677 -0.00667 -1.40156 D160 2.07451 -0.00033 0.00000 -0.01375 -0.01379 2.06072 D161 -2.02965 -0.00048 0.00000 -0.00351 -0.00358 -2.03322 D162 0.00021 0.00000 0.00000 -0.00001 -0.00001 0.00020 D163 2.85845 -0.00033 0.00000 -0.01025 -0.01023 2.84822 D164 0.47998 0.00073 0.00000 0.00596 0.00592 0.48590 D165 0.06816 0.00012 0.00000 0.00816 0.00828 0.07644 D166 -0.92055 0.00076 0.00000 0.00684 0.00673 -0.91382 D167 -0.30999 -0.00014 0.00000 0.01565 0.01569 -0.29430 D168 -2.99055 0.00192 0.00000 0.01378 0.01357 -2.97699 D169 -2.38000 0.00103 0.00000 0.02259 0.02253 -2.35747 D170 0.75694 -0.00015 0.00000 0.00844 0.00844 0.76538 D171 1.32188 -0.00031 0.00000 0.00959 0.00951 1.33140 D172 0.37064 0.00002 0.00000 0.00937 0.00943 0.38007 D173 -1.44503 0.00067 0.00000 0.00557 0.00556 -1.43947 D174 -0.88008 0.00051 0.00000 0.00672 0.00662 -0.87346 D175 -1.83133 0.00084 0.00000 0.00650 0.00655 -1.82478 D176 2.77444 -0.00006 0.00000 0.00306 0.00308 2.77752 D177 -2.94380 -0.00022 0.00000 0.00421 0.00415 -2.93965 D178 2.38814 0.00011 0.00000 0.00399 0.00408 2.39222 D179 0.03609 0.00003 0.00000 0.00393 0.00395 0.04004 D180 0.60104 -0.00013 0.00000 0.00508 0.00502 0.60606 D181 -0.35021 0.00020 0.00000 0.00486 0.00495 -0.34526 D182 -0.00034 0.00000 0.00000 0.00000 0.00000 -0.00034 D183 -2.65675 0.00170 0.00000 0.01769 0.01772 -2.63903 D184 -2.33540 0.00018 0.00000 -0.01018 -0.01037 -2.34577 D185 1.88270 0.00081 0.00000 0.00311 0.00301 1.88572 D186 -1.55441 0.00067 0.00000 0.00196 0.00196 -1.55246 D187 -1.94048 -0.00092 0.00000 -0.00999 -0.01000 -1.95049 D188 1.68630 0.00078 0.00000 0.00770 0.00771 1.69401 D189 2.00764 -0.00074 0.00000 -0.02017 -0.02037 1.98727 D190 -0.05744 -0.00010 0.00000 -0.00688 -0.00699 -0.06443 D191 2.78863 -0.00024 0.00000 -0.00803 -0.00805 2.78058 D192 2.42310 -0.00074 0.00000 -0.02464 -0.02456 2.39854 D193 -0.23330 0.00096 0.00000 -0.00695 -0.00685 -0.24015 D194 0.08804 -0.00056 0.00000 -0.03482 -0.03493 0.05311 D195 -1.97703 0.00007 0.00000 -0.02153 -0.02155 -1.99859 D196 0.86903 -0.00006 0.00000 -0.02268 -0.02261 0.84642 D197 -0.48033 -0.00073 0.00000 -0.00597 -0.00593 -0.48625 D198 -0.06916 -0.00012 0.00000 -0.00815 -0.00827 -0.07743 D199 0.92036 -0.00076 0.00000 -0.00683 -0.00672 0.91363 D200 0.30914 0.00014 0.00000 -0.01566 -0.01570 0.29344 D201 2.99119 -0.00192 0.00000 -0.01379 -0.01358 2.97761 D202 2.37997 -0.00103 0.00000 -0.02262 -0.02256 2.35741 D203 -0.51685 0.00021 0.00000 0.01057 0.01040 -0.50646 D204 1.55812 0.00009 0.00000 0.00120 0.00120 1.55932 D205 0.01748 0.00087 0.00000 0.02438 0.02434 0.04182 D206 -3.12739 -0.00031 0.00000 0.00876 0.00874 -3.11865 D207 -0.78252 0.00047 0.00000 0.00897 0.00910 -0.77342 D208 -2.32316 0.00126 0.00000 0.03215 0.03225 -2.29091 D209 0.81515 0.00008 0.00000 0.01653 0.01665 0.83180 D210 0.02558 -0.00004 0.00000 0.00278 0.00280 0.02838 D211 -1.51506 0.00074 0.00000 0.02596 0.02594 -1.48912 D212 1.62325 -0.00044 0.00000 0.01034 0.01034 1.63359 D213 -1.99021 -0.00056 0.00000 -0.01434 -0.01434 -2.00455 D214 2.75234 0.00022 0.00000 0.00884 0.00880 2.76114 D215 -0.39253 -0.00096 0.00000 -0.00678 -0.00680 -0.39933 D216 -0.28038 -0.00008 0.00000 0.00896 0.00890 -0.27147 D217 -1.82102 0.00070 0.00000 0.03214 0.03205 -1.78897 D218 1.31730 -0.00048 0.00000 0.01652 0.01644 1.33374 D219 -0.00029 0.00000 0.00000 0.00002 0.00002 -0.00028 D220 2.13836 -0.00041 0.00000 -0.00602 -0.00611 2.13225 D221 2.68322 0.00050 0.00000 0.01023 0.01031 2.69354 D222 -1.46131 0.00010 0.00000 0.00419 0.00419 -1.45712 D223 1.60368 0.00079 0.00000 0.00330 0.00329 1.60696 D224 -2.54086 0.00039 0.00000 -0.00275 -0.00284 -2.54370 D225 1.97818 0.00076 0.00000 -0.00255 -0.00251 1.97567 D226 -2.16636 0.00036 0.00000 -0.00859 -0.00864 -2.17499 D227 0.15055 0.00087 0.00000 -0.01020 -0.01010 0.14045 D228 -0.97371 -0.00097 0.00000 -0.04575 -0.04593 -1.01964 D229 1.09534 0.00033 0.00000 -0.00496 -0.00490 1.09044 D230 -0.02892 -0.00150 0.00000 -0.04051 -0.04073 -0.06965 D231 -2.04346 0.00135 0.00000 0.00843 0.00902 -2.03444 D232 3.11546 -0.00048 0.00000 -0.02712 -0.02681 3.08866 D233 -0.14977 -0.00086 0.00000 0.01019 0.01009 -0.13968 D234 0.97395 0.00097 0.00000 0.04572 0.04590 1.01985 D235 -1.09477 -0.00033 0.00000 0.00499 0.00494 -1.08984 D236 0.02895 0.00150 0.00000 0.04053 0.04075 0.06970 D237 2.04401 -0.00135 0.00000 -0.00840 -0.00900 2.03502 D238 -3.11545 0.00048 0.00000 0.02713 0.02682 -3.08863 D239 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D240 -0.89417 0.00066 0.00000 0.01837 0.01850 -0.87567 D241 -1.22188 0.00128 0.00000 0.02527 0.02542 -1.19646 D242 -2.94371 0.00123 0.00000 0.03665 0.03685 -2.90686 D243 0.89438 -0.00066 0.00000 -0.01837 -0.01850 0.87588 D244 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D245 -0.32756 0.00062 0.00000 0.00689 0.00690 -0.32066 D246 -2.04938 0.00057 0.00000 0.01827 0.01833 -2.03105 D247 1.22227 -0.00128 0.00000 -0.02528 -0.02543 1.19684 D248 0.32804 -0.00062 0.00000 -0.00693 -0.00694 0.32110 D249 0.00033 0.00000 0.00000 -0.00003 -0.00003 0.00030 D250 -1.72150 -0.00005 0.00000 0.01135 0.01140 -1.71009 D251 2.94382 -0.00123 0.00000 -0.03664 -0.03684 2.90697 D252 2.04959 -0.00057 0.00000 -0.01829 -0.01835 2.03124 D253 1.72188 0.00005 0.00000 -0.01139 -0.01144 1.71044 D254 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 Item Value Threshold Converged? Maximum Force 0.006840 0.000450 NO RMS Force 0.001389 0.000300 NO Maximum Displacement 0.082320 0.001800 NO RMS Displacement 0.010801 0.001200 NO Predicted change in Energy=-3.324981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.390623 -1.361677 0.132730 2 6 0 -1.389836 1.361927 0.133595 3 6 0 0.342329 0.687076 -1.124723 4 1 0 -0.011949 1.319844 -1.902023 5 1 0 -1.255564 2.421574 0.016871 6 1 0 -1.256933 -2.421317 0.015301 7 6 0 -0.942194 0.777177 1.458132 8 1 0 0.022484 1.167392 1.748643 9 1 0 -1.645417 1.131841 2.205627 10 6 0 -0.942800 -0.778049 1.457691 11 1 0 0.021515 -1.169204 1.748153 12 1 0 -1.646449 -1.132603 2.204840 13 6 0 0.342177 -0.686903 -1.124844 14 1 0 -0.012136 -1.319460 -1.902299 15 6 0 1.431728 -1.145081 -0.232170 16 6 0 1.432044 1.144898 -0.232069 17 8 0 2.012696 -0.000192 0.316047 18 8 0 1.808915 -2.239594 0.050312 19 8 0 1.809533 2.239290 0.050476 20 6 0 -2.312926 0.698845 -0.631921 21 1 0 -2.873734 1.227906 -1.379201 22 6 0 -2.313301 -0.697582 -0.632396 23 1 0 -2.874363 -1.225829 -1.380061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723604 0.000000 3 C 2.963393 2.244812 0.000000 4 H 3.637514 2.458472 1.063063 0.000000 5 H 3.787433 1.074478 2.620110 2.538216 0.000000 6 H 1.074477 3.787426 3.676874 4.384336 4.842892 7 C 2.555870 1.515492 2.886045 3.528524 2.208954 8 H 3.317263 2.154268 2.930740 3.654010 2.491067 9 H 3.252607 2.100376 3.903868 4.424517 2.570224 10 C 1.515482 2.555889 3.235276 4.068822 3.522977 11 H 2.154244 3.317429 3.435421 4.418174 4.185923 12 H 2.100371 3.252474 4.283976 5.054938 4.191917 13 C 2.244863 2.963316 1.373979 2.180927 3.676808 14 H 2.458323 3.637687 2.180931 2.639304 4.384594 15 C 2.854072 3.792110 2.310896 3.308846 4.472648 16 C 3.792551 2.853737 1.481185 2.214603 2.985818 17 O 3.670125 3.669588 2.310472 3.280475 4.078722 18 O 3.318821 4.817666 3.478072 4.449354 5.578408 19 O 4.818166 3.318529 2.437857 2.824080 3.070696 20 C 2.383503 1.370324 2.700624 2.700609 2.122908 21 H 3.345369 2.123315 3.271133 2.910602 2.447925 22 C 1.370320 2.383508 3.035134 3.313334 3.357006 23 H 2.123318 3.345364 3.751201 3.866045 4.227940 6 7 8 9 10 6 H 0.000000 7 C 3.522952 0.000000 8 H 4.185716 1.080402 0.000000 9 H 4.192062 1.085845 1.729738 0.000000 10 C 2.208959 1.555226 2.191157 2.168124 0.000000 11 H 2.490982 2.191174 2.336596 2.877977 1.080404 12 H 2.570328 2.168134 2.878095 2.264444 1.085846 13 C 2.620168 3.234950 3.434755 4.283737 2.885994 14 H 2.537873 4.068586 4.417580 5.054854 3.528285 15 C 2.986456 3.491089 3.355164 4.538287 2.937469 16 C 4.473218 2.937517 2.431170 3.925978 3.491832 17 O 4.079555 3.261906 2.715976 4.270106 3.262417 18 O 3.071429 4.318734 4.205142 5.286244 3.418884 19 O 5.579042 3.419250 2.688174 4.219929 4.319713 20 C 3.356998 2.500673 3.367605 2.946987 2.902575 21 H 4.227944 3.461859 4.263233 3.790644 3.974961 22 C 2.122896 2.902613 3.821436 3.441981 2.500642 23 H 2.447919 3.975004 4.889583 4.463864 3.461832 11 12 13 14 15 11 H 0.000000 12 H 1.729741 0.000000 13 C 2.930793 3.903854 0.000000 14 H 3.653698 4.424306 1.063063 0.000000 15 C 2.431247 3.926110 1.481187 2.214606 0.000000 16 C 3.356477 4.539014 2.310919 3.308834 2.289979 17 O 2.717042 4.270741 2.310492 3.280468 1.396007 18 O 2.687601 4.219829 2.437860 2.824104 1.191648 19 O 4.206774 5.287225 3.478090 4.449327 3.417102 20 C 3.821515 3.441744 3.035267 3.313768 4.193125 21 H 4.889677 4.463584 3.751436 3.866710 5.048143 22 C 3.367612 2.946836 2.700775 2.700879 3.792846 23 H 4.263219 3.790512 3.271346 2.910987 4.457195 16 17 18 19 20 16 C 0.000000 17 O 1.396001 0.000000 18 O 3.417098 2.264302 0.000000 19 O 1.191647 2.264306 4.478884 0.000000 20 C 3.792577 4.483113 5.107783 4.453460 0.000000 21 H 4.456739 5.315946 5.999522 4.999986 1.073703 22 C 4.193162 4.483319 4.453825 5.107768 1.396428 23 H 5.048105 5.316231 5.000678 5.999363 2.139929 21 22 23 21 H 0.000000 22 C 2.139932 0.000000 23 H 2.453735 1.073703 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.382532 1.361623 0.112074 2 6 0 1.381653 -1.361981 0.112957 3 6 0 -0.369722 -0.687065 -1.118448 4 1 0 -0.027521 -1.319847 -1.901127 5 1 0 1.245552 -2.421622 -0.001676 6 1 0 1.247084 2.421269 -0.003278 7 6 0 0.954553 -0.777211 1.444252 8 1 0 -0.005536 -1.167388 1.749635 9 1 0 1.669229 -1.131901 2.180792 10 6 0 0.955212 0.778015 1.443797 11 1 0 -0.004484 1.169208 1.749124 12 1 0 1.670336 1.132543 2.179983 13 6 0 -0.369519 0.686914 -1.118574 14 1 0 -0.027237 1.319456 -1.901413 15 6 0 -1.445129 1.145136 -0.209173 16 6 0 -1.445531 -1.144843 -0.209061 17 8 0 -2.017600 0.000271 0.347959 18 8 0 -1.817864 2.239664 0.079101 19 8 0 -1.818652 -2.239219 0.079285 20 6 0 2.292830 -0.698936 -0.666732 21 1 0 2.842004 -1.228019 -1.422588 22 6 0 2.293252 0.697492 -0.667217 23 1 0 2.842714 1.225715 -1.423463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2061872 0.8962686 0.6827931 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9468961239 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.602991787 A.U. after 14 cycles Convg = 0.5280D-08 -V/T = 2.0019 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 0.001701950 -0.000631650 -0.001798985 2 6 0.001702007 0.000632117 -0.001800235 3 6 -0.001330150 0.000806466 -0.000483481 4 1 0.002553584 -0.000087101 -0.000801457 5 1 -0.000635797 -0.000213399 0.000449272 6 1 -0.000635624 0.000212744 0.000450883 7 6 0.001427519 0.001461703 0.002273700 8 1 -0.000801319 0.000357561 -0.000031948 9 1 -0.000323339 -0.000785912 -0.000868997 10 6 0.001426491 -0.001465434 0.002274954 11 1 -0.000802093 -0.000357308 -0.000032934 12 1 -0.000323287 0.000787819 -0.000868448 13 6 -0.001329834 -0.000804309 -0.000490124 14 1 0.002553327 0.000087402 -0.000801428 15 6 0.002424268 -0.000641874 0.000220120 16 6 0.002424405 0.000640044 0.000220759 17 8 -0.003563899 0.000000736 0.000706923 18 8 -0.000876879 0.000206736 -0.000917105 19 8 -0.000875907 -0.000205979 -0.000917942 20 6 -0.002968253 -0.000570484 0.001561030 21 1 0.000610245 -0.000233723 0.000047381 22 6 -0.002967352 0.000570464 0.001560163 23 1 0.000609937 0.000233379 0.000047898 ------------------------------------------------------------------- Cartesian Forces: Max 0.003563899 RMS 0.001264909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001021715 RMS 0.000224037 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.02510 0.00022 0.00086 0.00241 0.00244 Eigenvalues --- 0.00315 0.00411 0.00435 0.00795 0.00852 Eigenvalues --- 0.00864 0.00987 0.00991 0.01112 0.01265 Eigenvalues --- 0.01300 0.01396 0.01560 0.01684 0.01699 Eigenvalues --- 0.01895 0.02053 0.02083 0.02151 0.02285 Eigenvalues --- 0.02673 0.02957 0.03171 0.03480 0.03564 Eigenvalues --- 0.04118 0.04293 0.04488 0.05030 0.06336 Eigenvalues --- 0.06501 0.07073 0.07408 0.09239 0.09425 Eigenvalues --- 0.10318 0.11735 0.13090 0.16683 0.17186 Eigenvalues --- 0.19129 0.20221 0.20678 0.23234 0.23505 Eigenvalues --- 0.23592 0.25502 0.26607 0.26860 0.27610 Eigenvalues --- 0.28652 0.29344 0.31038 0.33928 0.34197 Eigenvalues --- 0.43544 0.65703 0.67908 Eigenvectors required to have negative eigenvalues: R3 R7 R14 R20 R5 1 0.31410 0.31409 0.21787 0.21786 0.18067 R11 R8 R4 R15 R29 1 0.18059 0.15339 0.15335 0.14939 0.14939 RFO step: Lambda0=2.246024676D-05 Lambda=-1.03969633D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00986257 RMS(Int)= 0.00023684 Iteration 2 RMS(Cart)= 0.00015622 RMS(Int)= 0.00015033 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03047 -0.00027 0.00000 0.00010 0.00012 2.03059 R2 2.86385 0.00047 0.00000 0.00579 0.00559 2.86943 R3 4.24218 -0.00001 0.00000 0.02686 0.02700 4.26917 R4 4.64556 0.00023 0.00000 0.07379 0.07377 4.71933 R5 5.39342 -0.00026 0.00000 -0.02274 -0.02291 5.37050 R6 2.58953 0.00024 0.00000 -0.00091 -0.00098 2.58855 R7 4.24208 -0.00001 0.00000 0.02682 0.02696 4.26904 R8 4.64584 0.00023 0.00000 0.07372 0.07371 4.71955 R9 2.03047 -0.00027 0.00000 0.00010 0.00012 2.03059 R10 2.86386 0.00047 0.00000 0.00579 0.00559 2.86945 R11 5.39278 -0.00026 0.00000 -0.02265 -0.02282 5.36996 R12 2.58954 0.00024 0.00000 -0.00091 -0.00098 2.58856 R13 2.00890 -0.00045 0.00000 0.00100 0.00114 2.01003 R14 4.95129 0.00006 0.00000 0.03040 0.03044 4.98173 R15 5.45384 0.00038 0.00000 0.03174 0.03185 5.48568 R16 2.59644 0.00043 0.00000 -0.00228 -0.00248 2.59396 R17 2.79903 -0.00011 0.00000 0.00074 0.00074 2.79977 R18 5.10344 0.00055 0.00000 0.04745 0.04754 5.15098 R19 5.10341 0.00102 0.00000 0.10912 0.10906 5.21247 R20 4.95140 0.00006 0.00000 0.03045 0.03050 4.98190 R21 2.04166 -0.00071 0.00000 -0.00115 -0.00129 2.04038 R22 2.05195 -0.00065 0.00000 -0.00079 -0.00079 2.05116 R23 2.93895 0.00091 0.00000 0.00674 0.00640 2.94535 R24 4.59425 0.00033 0.00000 -0.00688 -0.00678 4.58747 R25 5.13245 -0.00026 0.00000 -0.09015 -0.09037 5.04208 R26 5.07991 0.00004 0.00000 0.00743 0.00753 5.08745 R27 2.04167 -0.00071 0.00000 -0.00115 -0.00129 2.04038 R28 2.05195 -0.00065 0.00000 -0.00079 -0.00079 2.05116 R29 5.45374 0.00038 0.00000 0.03181 0.03191 5.48565 R30 4.59439 0.00033 0.00000 -0.00685 -0.00674 4.58765 R31 5.13447 -0.00026 0.00000 -0.09022 -0.09045 5.04402 R32 5.07883 0.00004 0.00000 0.00747 0.00758 5.08641 R33 2.00890 -0.00045 0.00000 0.00100 0.00114 2.01003 R34 2.79904 -0.00011 0.00000 0.00074 0.00074 2.79978 R35 5.10373 0.00055 0.00000 0.04742 0.04751 5.15124 R36 5.10392 0.00102 0.00000 0.10903 0.10896 5.21289 R37 2.63807 -0.00002 0.00000 -0.00002 0.00041 2.63848 R38 2.25189 -0.00064 0.00000 -0.00068 -0.00078 2.25111 R39 2.63806 -0.00002 0.00000 -0.00002 0.00041 2.63847 R40 2.25189 -0.00064 0.00000 -0.00068 -0.00078 2.25111 R41 2.02900 -0.00047 0.00000 -0.00045 -0.00045 2.02856 R42 2.63887 -0.00023 0.00000 0.00317 0.00327 2.64213 R43 2.02900 -0.00047 0.00000 -0.00045 -0.00045 2.02856 A1 2.02481 -0.00003 0.00000 -0.00061 -0.00069 2.02412 A2 1.42700 0.00015 0.00000 0.00338 0.00342 1.43042 A3 1.50859 0.00013 0.00000 0.00604 0.00606 1.51465 A4 2.09519 0.00002 0.00000 0.00075 0.00063 2.09582 A5 2.15487 -0.00010 0.00000 -0.00568 -0.00567 2.14920 A6 1.35957 0.00001 0.00000 -0.00432 -0.00428 1.35529 A7 2.09497 -0.00013 0.00000 -0.00698 -0.00693 2.08804 A8 0.84778 -0.00011 0.00000 -0.00249 -0.00256 0.84522 A9 2.16239 0.00019 0.00000 0.01434 0.01417 2.17656 A10 1.42720 0.00015 0.00000 0.00333 0.00338 1.43057 A11 2.15498 -0.00010 0.00000 -0.00569 -0.00569 2.14929 A12 0.84784 -0.00011 0.00000 -0.00251 -0.00257 0.84527 A13 2.02479 -0.00003 0.00000 -0.00061 -0.00069 2.02410 A14 1.50827 0.00013 0.00000 0.00607 0.00610 1.51436 A15 2.09520 0.00002 0.00000 0.00074 0.00061 2.09582 A16 1.35980 0.00001 0.00000 -0.00436 -0.00431 1.35549 A17 2.09499 -0.00013 0.00000 -0.00698 -0.00693 2.08807 A18 2.16244 0.00019 0.00000 0.01435 0.01418 2.17662 A19 1.87611 0.00002 0.00000 -0.00111 -0.00116 1.87495 A20 1.28836 0.00021 0.00000 0.02284 0.02291 1.31127 A21 2.07998 0.00027 0.00000 0.02282 0.02269 2.10267 A22 2.20822 -0.00009 0.00000 0.00117 0.00100 2.20922 A23 2.09655 -0.00009 0.00000 -0.00542 -0.00510 2.09145 A24 0.82026 -0.00001 0.00000 -0.00428 -0.00432 0.81594 A25 2.29423 -0.00006 0.00000 -0.00404 -0.00407 2.29017 A26 1.55227 -0.00002 0.00000 -0.01470 -0.01470 1.53757 A27 0.82030 -0.00005 0.00000 -0.00683 -0.00683 0.81347 A28 1.60205 0.00004 0.00000 0.00066 0.00065 1.60270 A29 1.34739 -0.00013 0.00000 -0.02142 -0.02141 1.32598 A30 0.92599 0.00001 0.00000 -0.00840 -0.00839 0.91760 A31 1.88517 0.00009 0.00000 0.00012 -0.00010 1.88507 A32 1.57506 -0.00007 0.00000 0.00048 0.00050 1.57556 A33 2.22942 -0.00011 0.00000 -0.02846 -0.02844 2.20097 A34 1.93841 -0.00005 0.00000 0.00481 0.00478 1.94320 A35 1.85911 0.00000 0.00000 -0.00805 -0.00807 1.85104 A36 1.96653 -0.00014 0.00000 -0.00121 -0.00121 1.96532 A37 1.42479 0.00005 0.00000 0.01071 0.01063 1.43542 A38 2.72513 -0.00008 0.00000 -0.00468 -0.00491 2.72022 A39 1.53949 -0.00004 0.00000 -0.00064 -0.00062 1.53887 A40 1.84958 -0.00001 0.00000 0.00409 0.00427 1.85385 A41 1.94078 0.00015 0.00000 0.00698 0.00690 1.94768 A42 1.90347 0.00004 0.00000 -0.00732 -0.00748 1.89599 A43 1.87054 0.00004 0.00000 -0.01391 -0.01392 1.85662 A44 1.93605 -0.00022 0.00000 -0.01723 -0.01750 1.91855 A45 2.17454 -0.00018 0.00000 -0.01182 -0.01182 2.16272 A46 0.86462 0.00011 0.00000 0.00886 0.00884 0.87346 A47 1.96652 -0.00014 0.00000 -0.00120 -0.00121 1.96531 A48 1.93839 -0.00005 0.00000 0.00480 0.00477 1.94316 A49 1.85911 0.00000 0.00000 -0.00805 -0.00807 1.85105 A50 1.94080 0.00015 0.00000 0.00699 0.00691 1.94772 A51 1.90348 0.00004 0.00000 -0.00732 -0.00748 1.89600 A52 1.53929 -0.00004 0.00000 -0.00065 -0.00063 1.53866 A53 1.84958 -0.00001 0.00000 0.00409 0.00428 1.85386 A54 1.42489 0.00005 0.00000 0.01072 0.01064 1.43553 A55 2.72524 -0.00008 0.00000 -0.00469 -0.00491 2.72032 A56 1.87039 0.00004 0.00000 -0.01392 -0.01394 1.85646 A57 1.93545 -0.00022 0.00000 -0.01721 -0.01748 1.91798 A58 2.17481 -0.00018 0.00000 -0.01187 -0.01187 2.16293 A59 0.86452 0.00011 0.00000 0.00888 0.00885 0.87338 A60 1.87614 0.00002 0.00000 -0.00112 -0.00116 1.87498 A61 2.29425 -0.00006 0.00000 -0.00405 -0.00407 2.29018 A62 1.60235 0.00004 0.00000 0.00062 0.00061 1.60296 A63 2.20823 -0.00009 0.00000 0.00118 0.00100 2.20923 A64 1.88515 0.00009 0.00000 0.00012 -0.00010 1.88504 A65 1.57484 -0.00007 0.00000 0.00051 0.00054 1.57538 A66 0.82026 -0.00001 0.00000 -0.00429 -0.00433 0.81593 A67 1.28798 0.00021 0.00000 0.02289 0.02296 1.31095 A68 1.55272 -0.00002 0.00000 -0.01478 -0.01478 1.53794 A69 0.82026 -0.00005 0.00000 -0.00683 -0.00683 0.81343 A70 2.07973 0.00027 0.00000 0.02283 0.02270 2.10243 A71 1.34739 -0.00013 0.00000 -0.02144 -0.02143 1.32596 A72 0.92596 0.00001 0.00000 -0.00840 -0.00839 0.91757 A73 2.09655 -0.00009 0.00000 -0.00541 -0.00509 2.09146 A74 2.22956 -0.00011 0.00000 -0.02851 -0.02849 2.20107 A75 0.82510 -0.00002 0.00000 0.00558 0.00554 0.83064 A76 2.00818 -0.00042 0.00000 -0.02942 -0.02966 1.97852 A77 1.78544 -0.00035 0.00000 0.00614 0.00626 1.79170 A78 1.63814 0.00004 0.00000 0.02425 0.02432 1.66246 A79 1.86410 -0.00040 0.00000 -0.00148 -0.00113 1.86296 A80 2.29137 -0.00044 0.00000 -0.00364 -0.00409 2.28728 A81 2.12757 0.00084 0.00000 0.00512 0.00521 2.13278 A82 0.82520 -0.00002 0.00000 0.00558 0.00553 0.83073 A83 2.00796 -0.00042 0.00000 -0.02942 -0.02966 1.97830 A84 1.78546 -0.00035 0.00000 0.00618 0.00630 1.79176 A85 1.63815 0.00004 0.00000 0.02423 0.02429 1.66245 A86 1.86408 -0.00040 0.00000 -0.00148 -0.00113 1.86295 A87 2.29137 -0.00044 0.00000 -0.00364 -0.00409 2.28728 A88 2.12759 0.00084 0.00000 0.00512 0.00522 2.13280 A89 0.88915 0.00026 0.00000 0.02375 0.02412 0.91326 A90 1.82838 0.00054 0.00000 0.04276 0.04310 1.87148 A91 1.82870 0.00054 0.00000 0.04274 0.04308 1.87177 A92 1.92349 0.00058 0.00000 -0.00077 -0.00215 1.92134 A93 2.09696 -0.00013 0.00000 -0.00096 -0.00093 2.09603 A94 2.07631 0.00012 0.00000 0.00056 0.00044 2.07675 A95 1.97000 -0.00009 0.00000 -0.00367 -0.00370 1.96630 A96 1.56664 0.00007 0.00000 -0.00049 -0.00051 1.56613 A97 1.57519 0.00006 0.00000 0.00227 0.00231 1.57750 A98 1.80289 -0.00006 0.00000 -0.00508 -0.00504 1.79785 A99 2.08560 -0.00006 0.00000 -0.00223 -0.00222 2.08338 A100 2.07631 0.00012 0.00000 0.00056 0.00044 2.07674 A101 2.09697 -0.00013 0.00000 -0.00096 -0.00093 2.09604 A102 1.56664 0.00007 0.00000 -0.00050 -0.00053 1.56611 A103 1.97008 -0.00009 0.00000 -0.00367 -0.00370 1.96638 A104 1.80306 -0.00006 0.00000 -0.00512 -0.00508 1.79798 A105 1.57532 0.00006 0.00000 0.00226 0.00230 1.57762 A106 2.08560 -0.00006 0.00000 -0.00223 -0.00222 2.08338 D1 2.97036 0.00016 0.00000 0.00543 0.00540 2.97576 D2 0.77981 0.00010 0.00000 -0.00672 -0.00668 0.77312 D3 -1.22641 0.00013 0.00000 -0.00947 -0.00960 -1.23601 D4 1.26775 0.00004 0.00000 0.00468 0.00464 1.27239 D5 -0.92281 -0.00003 0.00000 -0.00747 -0.00744 -0.93025 D6 -2.92903 0.00001 0.00000 -0.01023 -0.01036 -2.93938 D7 1.57587 -0.00001 0.00000 0.00059 0.00047 1.57634 D8 -0.61468 -0.00007 0.00000 -0.01156 -0.01161 -0.62629 D9 -2.62090 -0.00004 0.00000 -0.01431 -0.01453 -2.63543 D10 -0.55925 -0.00022 0.00000 -0.01289 -0.01285 -0.57210 D11 -2.74981 -0.00028 0.00000 -0.02505 -0.02493 -2.77474 D12 1.52716 -0.00025 0.00000 -0.02780 -0.02785 1.49931 D13 -1.72032 -0.00003 0.00000 0.00505 0.00514 -1.71519 D14 -2.72358 -0.00018 0.00000 0.02135 0.02102 -2.70256 D15 -0.37879 0.00032 0.00000 0.01113 0.01114 -0.36764 D16 0.33159 -0.00010 0.00000 0.00355 0.00351 0.33511 D17 -0.67166 -0.00025 0.00000 0.01984 0.01940 -0.65226 D18 1.67313 0.00025 0.00000 0.00962 0.00952 1.68265 D19 3.12902 -0.00011 0.00000 0.00602 0.00609 3.13511 D20 2.12576 -0.00026 0.00000 0.02231 0.02197 2.14773 D21 -1.81263 0.00025 0.00000 0.01209 0.01209 -1.80054 D22 2.39464 -0.00023 0.00000 -0.00602 -0.00608 2.38856 D23 1.39138 -0.00038 0.00000 0.01028 0.00981 1.40119 D24 -2.54701 0.00012 0.00000 0.00006 -0.00007 -2.54708 D25 -2.95162 -0.00008 0.00000 -0.00501 -0.00500 -2.95662 D26 -0.04625 -0.00039 0.00000 -0.01789 -0.01792 -0.06416 D27 0.59366 0.00032 0.00000 0.01446 0.01439 0.60805 D28 -2.78416 0.00001 0.00000 0.00157 0.00148 -2.78268 D29 -1.07394 0.00028 0.00000 0.01621 0.01629 -1.05765 D30 1.83143 -0.00002 0.00000 0.00332 0.00338 1.83481 D31 0.92286 0.00003 0.00000 0.00740 0.00736 0.93022 D32 2.92909 -0.00001 0.00000 0.01015 0.01028 2.93937 D33 -1.26770 -0.00004 0.00000 -0.00475 -0.00471 -1.27241 D34 -0.78007 -0.00010 0.00000 0.00671 0.00667 -0.77340 D35 1.22616 -0.00013 0.00000 0.00946 0.00959 1.23575 D36 -2.97063 -0.00016 0.00000 -0.00544 -0.00540 -2.97603 D37 0.61418 0.00007 0.00000 0.01157 0.01162 0.62580 D38 2.62041 0.00004 0.00000 0.01432 0.01454 2.63495 D39 -1.57637 0.00001 0.00000 -0.00058 -0.00046 -1.57683 D40 2.74950 0.00028 0.00000 0.02505 0.02493 2.77443 D41 -1.52746 0.00025 0.00000 0.02780 0.02785 -1.49960 D42 0.55895 0.00022 0.00000 0.01290 0.01286 0.57180 D43 -3.12818 0.00011 0.00000 -0.00611 -0.00618 -3.13435 D44 -2.12592 0.00026 0.00000 -0.02230 -0.02196 -2.14788 D45 1.81260 -0.00025 0.00000 -0.01213 -0.01212 1.80047 D46 1.72061 0.00003 0.00000 -0.00506 -0.00514 1.71547 D47 2.72287 0.00018 0.00000 -0.02125 -0.02092 2.70195 D48 0.37820 -0.00032 0.00000 -0.01107 -0.01108 0.36712 D49 -0.33133 0.00010 0.00000 -0.00355 -0.00352 -0.33485 D50 0.67093 0.00025 0.00000 -0.01975 -0.01930 0.65163 D51 -1.67374 -0.00025 0.00000 -0.00957 -0.00947 -1.68321 D52 -2.39456 0.00023 0.00000 0.00603 0.00608 -2.38848 D53 -1.39230 0.00038 0.00000 -0.01017 -0.00970 -1.40200 D54 2.54622 -0.00012 0.00000 0.00001 0.00013 2.54635 D55 0.04625 0.00039 0.00000 0.01790 0.01792 0.06418 D56 2.95159 0.00008 0.00000 0.00501 0.00500 2.95660 D57 2.78420 -0.00001 0.00000 -0.00157 -0.00147 2.78272 D58 -0.59365 -0.00032 0.00000 -0.01446 -0.01439 -0.60804 D59 -1.83102 0.00002 0.00000 -0.00336 -0.00341 -1.83443 D60 1.07432 -0.00028 0.00000 -0.01625 -0.01633 1.05800 D61 0.50639 -0.00001 0.00000 -0.00612 -0.00589 0.50050 D62 -1.98810 0.00023 0.00000 0.02175 0.02196 -1.96614 D63 -0.05424 0.00028 0.00000 0.05429 0.05438 0.00014 D64 2.34499 0.00007 0.00000 0.01555 0.01582 2.36081 D65 -1.69419 -0.00003 0.00000 0.00336 0.00334 -1.69085 D66 0.23966 0.00002 0.00000 0.03590 0.03577 0.27543 D67 2.63890 -0.00019 0.00000 -0.00284 -0.00280 2.63610 D68 1.94976 0.00016 0.00000 0.00624 0.00617 1.95593 D69 -2.39957 0.00021 0.00000 0.03877 0.03860 -2.36097 D70 -0.00034 0.00000 0.00000 0.00003 0.00003 -0.00030 D71 0.06361 0.00007 0.00000 0.00538 0.00547 0.06908 D72 1.99746 0.00012 0.00000 0.03792 0.03790 2.03536 D73 -1.88649 -0.00009 0.00000 -0.00082 -0.00066 -1.88715 D74 -2.78080 0.00004 0.00000 0.00595 0.00593 -2.77488 D75 -0.84695 0.00009 0.00000 0.03849 0.03835 -0.80859 D76 1.55229 -0.00011 0.00000 -0.00025 -0.00021 1.55207 D77 0.00037 0.00000 0.00000 -0.00005 -0.00005 0.00032 D78 0.00870 0.00007 0.00000 0.00061 0.00056 0.00926 D79 -0.48089 -0.00008 0.00000 0.00194 0.00197 -0.47892 D80 1.77144 0.00027 0.00000 0.03527 0.03527 1.80671 D81 -1.82698 0.00005 0.00000 0.02430 0.02433 -1.80265 D82 0.44485 -0.00008 0.00000 -0.00646 -0.00641 0.43843 D83 -1.77094 -0.00027 0.00000 -0.03535 -0.03536 -1.80630 D84 -1.76261 -0.00020 0.00000 -0.03469 -0.03474 -1.79735 D85 -2.25220 -0.00035 0.00000 -0.03336 -0.03333 -2.28553 D86 0.00013 0.00000 0.00000 -0.00003 -0.00003 0.00010 D87 2.68490 -0.00022 0.00000 -0.01099 -0.01097 2.67392 D88 -1.32646 -0.00035 0.00000 -0.04176 -0.04172 -1.36818 D89 -0.00761 -0.00007 0.00000 -0.00077 -0.00073 -0.00834 D90 0.00072 0.00000 0.00000 -0.00011 -0.00011 0.00061 D91 -0.48887 -0.00015 0.00000 0.00122 0.00130 -0.48757 D92 1.76346 0.00020 0.00000 0.03455 0.03460 1.79806 D93 -1.83496 -0.00002 0.00000 0.02359 0.02366 -1.81130 D94 0.43687 -0.00015 0.00000 -0.00718 -0.00709 0.42978 D95 0.48144 0.00008 0.00000 -0.00201 -0.00205 0.47940 D96 0.48978 0.00015 0.00000 -0.00135 -0.00143 0.48834 D97 0.00018 0.00000 0.00000 -0.00002 -0.00002 0.00016 D98 2.25252 0.00035 0.00000 0.03331 0.03328 2.28579 D99 -1.34591 0.00013 0.00000 0.02235 0.02234 -1.32357 D100 0.92592 0.00000 0.00000 -0.00842 -0.00841 0.91751 D101 1.82743 -0.00005 0.00000 -0.02434 -0.02437 1.80307 D102 1.83577 0.00002 0.00000 -0.02368 -0.02375 1.81201 D103 1.34617 -0.00013 0.00000 -0.02235 -0.02234 1.32383 D104 -2.68468 0.00022 0.00000 0.01098 0.01096 -2.67372 D105 0.00008 0.00000 0.00000 0.00001 0.00001 0.00010 D106 2.27191 -0.00013 0.00000 -0.03075 -0.03073 2.24118 D107 -0.44433 0.00008 0.00000 0.00639 0.00634 -0.43799 D108 -0.43600 0.00015 0.00000 0.00705 0.00695 -0.42905 D109 -0.92560 0.00000 0.00000 0.00838 0.00837 -0.91723 D110 1.32674 0.00035 0.00000 0.04171 0.04166 1.36840 D111 -2.27169 0.00013 0.00000 0.03074 0.03072 -2.24096 D112 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00012 D113 2.00520 0.00021 0.00000 0.01226 0.01227 2.01747 D114 -2.76132 -0.00003 0.00000 -0.01798 -0.01798 -2.77930 D115 0.39918 0.00022 0.00000 -0.01783 -0.01774 0.38144 D116 0.77391 -0.00004 0.00000 -0.00672 -0.00673 0.76718 D117 2.29057 -0.00029 0.00000 -0.03696 -0.03698 2.25359 D118 -0.83211 -0.00004 0.00000 -0.03681 -0.03675 -0.86886 D119 -0.02801 -0.00002 0.00000 -0.00248 -0.00254 -0.03055 D120 1.48865 -0.00026 0.00000 -0.03272 -0.03279 1.45586 D121 -1.63404 -0.00002 0.00000 -0.03257 -0.03255 -1.66659 D122 -1.55862 0.00000 0.00000 0.00399 0.00393 -1.55469 D123 -0.04196 -0.00024 0.00000 -0.02624 -0.02632 -0.06828 D124 3.11854 0.00000 0.00000 -0.02609 -0.02609 3.09245 D125 0.27242 -0.00007 0.00000 -0.01069 -0.01056 0.26186 D126 1.78908 -0.00031 0.00000 -0.04092 -0.04081 1.74827 D127 -1.33361 -0.00007 0.00000 -0.04077 -0.04058 -1.37418 D128 1.45717 -0.00006 0.00000 0.00113 0.00118 1.45835 D129 -2.69351 -0.00011 0.00000 -0.00256 -0.00250 -2.69600 D130 2.54370 -0.00005 0.00000 0.00306 0.00309 2.54680 D131 -1.60697 -0.00010 0.00000 -0.00063 -0.00059 -1.60756 D132 -2.13279 0.00005 0.00000 0.00373 0.00372 -2.12907 D133 -0.00028 0.00000 0.00000 0.00004 0.00004 -0.00024 D134 2.17428 0.00003 0.00000 0.01275 0.01264 2.18692 D135 -1.97640 -0.00003 0.00000 0.00906 0.00896 -1.96743 D136 -0.76470 0.00001 0.00000 -0.00813 -0.00810 -0.77281 D137 -1.33095 -0.00002 0.00000 -0.01501 -0.01492 -1.34587 D138 -0.37917 -0.00001 0.00000 -0.01388 -0.01389 -0.39305 D139 -0.03954 -0.00004 0.00000 -0.00305 -0.00308 -0.04261 D140 -0.60578 -0.00007 0.00000 -0.00993 -0.00989 -0.61567 D141 0.34600 -0.00005 0.00000 -0.00881 -0.00886 0.33714 D142 -2.77686 0.00003 0.00000 -0.00331 -0.00336 -2.78022 D143 2.94008 0.00000 0.00000 -0.01019 -0.01018 2.92990 D144 -2.39132 0.00002 0.00000 -0.00906 -0.00914 -2.40046 D145 1.44017 -0.00009 0.00000 -0.00071 -0.00066 1.43951 D146 0.87392 -0.00012 0.00000 -0.00759 -0.00748 0.86644 D147 1.82571 -0.00011 0.00000 -0.00646 -0.00644 1.81926 D148 0.00021 0.00000 0.00000 0.00000 0.00000 0.00020 D149 2.18945 -0.00005 0.00000 0.01097 0.01093 2.20038 D150 -2.06031 0.00006 0.00000 0.01558 0.01559 -2.04472 D151 0.78771 -0.00007 0.00000 0.00036 0.00038 0.78809 D152 -0.78734 0.00007 0.00000 -0.00039 -0.00040 -0.78774 D153 1.40190 0.00003 0.00000 0.01059 0.01053 1.41244 D154 -2.84786 0.00013 0.00000 0.01520 0.01519 -2.83267 D155 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D156 -2.18906 0.00005 0.00000 -0.01098 -0.01095 -2.20001 D157 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D158 2.03361 0.00010 0.00000 0.00460 0.00465 2.03825 D159 -1.40156 -0.00003 0.00000 -0.01062 -0.01056 -1.41212 D160 2.06072 -0.00006 0.00000 -0.01559 -0.01559 2.04512 D161 -2.03322 -0.00010 0.00000 -0.00461 -0.00466 -2.03788 D162 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D163 2.84822 -0.00013 0.00000 -0.01522 -0.01521 2.83301 D164 0.48590 0.00013 0.00000 0.00406 0.00405 0.48995 D165 0.07644 0.00008 0.00000 0.00658 0.00670 0.08315 D166 -0.91382 0.00013 0.00000 0.00441 0.00410 -0.90972 D167 -0.29430 0.00002 0.00000 0.02160 0.02165 -0.27265 D168 -2.97699 0.00020 0.00000 0.00702 0.00656 -2.97043 D169 -2.35747 0.00009 0.00000 0.02421 0.02411 -2.33336 D170 0.76538 -0.00001 0.00000 0.00809 0.00807 0.77345 D171 1.33140 0.00002 0.00000 0.01499 0.01490 1.34630 D172 0.38007 0.00001 0.00000 0.01383 0.01383 0.39391 D173 -1.43947 0.00009 0.00000 0.00067 0.00062 -1.43885 D174 -0.87346 0.00012 0.00000 0.00757 0.00745 -0.86600 D175 -1.82478 0.00011 0.00000 0.00641 0.00639 -1.81839 D176 2.77752 -0.00003 0.00000 0.00327 0.00332 2.78085 D177 -2.93965 0.00000 0.00000 0.01017 0.01015 -2.92949 D178 2.39222 -0.00002 0.00000 0.00901 0.00909 2.40131 D179 0.04004 0.00004 0.00000 0.00301 0.00303 0.04308 D180 0.60606 0.00007 0.00000 0.00990 0.00986 0.61592 D181 -0.34526 0.00005 0.00000 0.00874 0.00880 -0.33646 D182 -0.00034 0.00000 0.00000 0.00003 0.00003 -0.00030 D183 -2.63903 0.00019 0.00000 0.00283 0.00278 -2.63624 D184 -2.34577 -0.00007 0.00000 -0.01547 -0.01574 -2.36151 D185 1.88572 0.00009 0.00000 0.00089 0.00073 1.88645 D186 -1.55246 0.00011 0.00000 0.00024 0.00020 -1.55225 D187 -1.95049 -0.00016 0.00000 -0.00618 -0.00611 -1.95660 D188 1.69401 0.00003 0.00000 -0.00339 -0.00336 1.69065 D189 1.98727 -0.00023 0.00000 -0.02168 -0.02189 1.96538 D190 -0.06443 -0.00007 0.00000 -0.00532 -0.00541 -0.06984 D191 2.78058 -0.00005 0.00000 -0.00597 -0.00594 2.77464 D192 2.39854 -0.00021 0.00000 -0.03876 -0.03858 2.35996 D193 -0.24015 -0.00002 0.00000 -0.03596 -0.03583 -0.27598 D194 0.05311 -0.00028 0.00000 -0.05426 -0.05436 -0.00125 D195 -1.99859 -0.00012 0.00000 -0.03790 -0.03788 -2.03647 D196 0.84642 -0.00009 0.00000 -0.03855 -0.03841 0.80801 D197 -0.48625 -0.00013 0.00000 -0.00405 -0.00404 -0.49029 D198 -0.07743 -0.00008 0.00000 -0.00651 -0.00663 -0.08406 D199 0.91363 -0.00013 0.00000 -0.00440 -0.00409 0.90955 D200 0.29344 -0.00002 0.00000 -0.02154 -0.02159 0.27185 D201 2.97761 -0.00020 0.00000 -0.00710 -0.00664 2.97097 D202 2.35741 -0.00009 0.00000 -0.02424 -0.02413 2.33328 D203 -0.50646 0.00001 0.00000 0.00614 0.00590 -0.50056 D204 1.55932 0.00000 0.00000 -0.00407 -0.00400 1.55532 D205 0.04182 0.00024 0.00000 0.02622 0.02630 0.06812 D206 -3.11865 0.00000 0.00000 0.02605 0.02605 -3.09261 D207 -0.77342 0.00004 0.00000 0.00670 0.00670 -0.76671 D208 -2.29091 0.00029 0.00000 0.03698 0.03700 -2.25391 D209 0.83180 0.00004 0.00000 0.03681 0.03675 0.86855 D210 0.02838 0.00002 0.00000 0.00246 0.00251 0.03089 D211 -1.48912 0.00026 0.00000 0.03275 0.03281 -1.45631 D212 1.63359 0.00002 0.00000 0.03257 0.03256 1.66615 D213 -2.00455 -0.00021 0.00000 -0.01229 -0.01230 -2.01685 D214 2.76114 0.00003 0.00000 0.01800 0.01800 2.77914 D215 -0.39933 -0.00022 0.00000 0.01783 0.01774 -0.38159 D216 -0.27147 0.00007 0.00000 0.01058 0.01046 -0.26102 D217 -1.78897 0.00031 0.00000 0.04087 0.04075 -1.74821 D218 1.33374 0.00007 0.00000 0.04069 0.04050 1.37424 D219 -0.00028 0.00000 0.00000 0.00004 0.00004 -0.00024 D220 2.13225 -0.00005 0.00000 -0.00366 -0.00365 2.12860 D221 2.69354 0.00011 0.00000 0.00254 0.00249 2.69602 D222 -1.45712 0.00006 0.00000 -0.00115 -0.00120 -1.45832 D223 1.60696 0.00010 0.00000 0.00063 0.00059 1.60755 D224 -2.54370 0.00005 0.00000 -0.00307 -0.00310 -2.54679 D225 1.97567 0.00003 0.00000 -0.00896 -0.00886 1.96681 D226 -2.17499 -0.00003 0.00000 -0.01266 -0.01255 -2.18754 D227 0.14045 0.00010 0.00000 -0.01960 -0.01961 0.12084 D228 -1.01964 -0.00035 0.00000 -0.06052 -0.06022 -1.07986 D229 1.09044 0.00002 0.00000 -0.00270 -0.00308 1.08737 D230 -0.06965 -0.00043 0.00000 -0.04363 -0.04368 -0.11333 D231 -2.03444 0.00026 0.00000 -0.00244 -0.00273 -2.03717 D232 3.08866 -0.00020 0.00000 -0.04337 -0.04334 3.04532 D233 -0.13968 -0.00010 0.00000 0.01952 0.01954 -0.12014 D234 1.01985 0.00035 0.00000 0.06047 0.06017 1.08002 D235 -1.08984 -0.00002 0.00000 0.00269 0.00306 -1.08678 D236 0.06970 0.00043 0.00000 0.04364 0.04369 0.11339 D237 2.03502 -0.00026 0.00000 0.00244 0.00273 2.03775 D238 -3.08863 0.00020 0.00000 0.04339 0.04337 -3.04527 D239 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D240 -0.87567 0.00023 0.00000 0.00736 0.00734 -0.86833 D241 -1.19646 0.00033 0.00000 0.01152 0.01163 -1.18484 D242 -2.90686 0.00031 0.00000 0.01263 0.01264 -2.89422 D243 0.87588 -0.00023 0.00000 -0.00738 -0.00736 0.86852 D244 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00012 D245 -0.32066 0.00009 0.00000 0.00414 0.00426 -0.31639 D246 -2.03105 0.00008 0.00000 0.00525 0.00528 -2.02577 D247 1.19684 -0.00033 0.00000 -0.01156 -0.01167 1.18517 D248 0.32110 -0.00009 0.00000 -0.00421 -0.00433 0.31677 D249 0.00030 0.00000 0.00000 -0.00004 -0.00004 0.00026 D250 -1.71009 -0.00002 0.00000 0.00107 0.00097 -1.70912 D251 2.90697 -0.00031 0.00000 -0.01263 -0.01265 2.89432 D252 2.03124 -0.00008 0.00000 -0.00528 -0.00531 2.02593 D253 1.71044 0.00002 0.00000 -0.00112 -0.00102 1.70941 D254 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 Item Value Threshold Converged? Maximum Force 0.001022 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.081785 0.001800 NO RMS Displacement 0.009866 0.001200 NO Predicted change in Energy=-5.951276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.386921 -1.362817 0.130880 2 6 0 -1.386157 1.363060 0.131719 3 6 0 0.352228 0.686441 -1.142503 4 1 0 0.022307 1.320440 -1.930271 5 1 0 -1.257086 2.423534 0.016062 6 1 0 -1.258404 -2.423282 0.014545 7 6 0 -0.933862 0.778882 1.458312 8 1 0 0.025176 1.175803 1.755795 9 1 0 -1.648237 1.125734 2.198255 10 6 0 -0.934454 -0.779728 1.457882 11 1 0 0.024221 -1.177576 1.755309 12 1 0 -1.649238 -1.126453 2.197492 13 6 0 0.352065 -0.686225 -1.142662 14 1 0 0.022076 -1.319975 -1.930603 15 6 0 1.423799 -1.144414 -0.228048 16 6 0 1.424149 1.144202 -0.227898 17 8 0 1.969417 -0.000223 0.357249 18 8 0 1.807205 -2.239627 0.041309 19 8 0 1.807907 2.239270 0.041548 20 6 0 -2.322303 0.699689 -0.616575 21 1 0 -2.887705 1.226545 -1.361606 22 6 0 -2.322667 -0.698468 -0.617038 23 1 0 -2.888317 -1.224533 -1.362440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725877 0.000000 3 C 2.974155 2.259079 0.000000 4 H 3.665260 2.497477 1.063664 0.000000 5 H 3.790316 1.074543 2.636221 2.577184 0.000000 6 H 1.074541 3.790308 3.688261 4.408853 4.846817 7 C 2.560119 1.518448 2.902897 3.562308 2.211208 8 H 3.328507 2.159757 2.957460 3.688903 2.495535 9 H 3.245799 2.096564 3.918610 4.457954 2.568900 10 C 1.518438 2.560134 3.250724 4.099474 3.527581 11 H 2.159723 3.328670 3.461136 4.452369 4.199372 12 H 2.096560 3.245659 4.295115 5.081316 4.185072 13 C 2.259150 2.974059 1.372665 2.180773 3.688171 14 H 2.497362 3.665373 2.180780 2.640415 4.409038 15 C 2.841949 3.783214 2.310091 3.307151 4.469563 16 C 3.783646 2.841662 1.481574 2.212305 2.980810 17 O 3.629450 3.628950 2.309992 3.281483 4.049855 18 O 3.313497 4.815090 3.475665 4.443768 5.579928 19 O 4.815592 3.313295 2.435623 2.814371 3.070633 20 C 2.384860 1.369808 2.725783 2.758320 2.122867 21 H 3.344347 2.122098 3.291942 2.966541 2.447381 22 C 1.369803 2.384865 3.057638 3.361470 3.359044 23 H 2.122102 3.344343 3.768464 3.907819 4.227242 6 7 8 9 10 6 H 0.000000 7 C 3.527555 0.000000 8 H 4.199160 1.079721 0.000000 9 H 4.185221 1.085428 1.731643 0.000000 10 C 2.211207 1.558610 2.198578 2.165277 0.000000 11 H 2.495429 2.198604 2.353380 2.880721 1.079723 12 H 2.569003 2.165283 2.880823 2.252187 1.085429 13 C 2.636306 3.250417 3.460500 4.294896 2.902879 14 H 2.576920 4.099239 4.451791 5.081230 3.562113 15 C 2.981370 3.478713 3.357855 4.525254 2.921765 16 C 4.470102 2.921811 2.427584 3.914858 3.479421 17 O 4.050616 3.201308 2.668154 4.212422 3.201794 18 O 3.071222 4.316567 4.216664 5.283763 3.413895 19 O 5.580536 3.414272 2.692161 4.223302 4.317510 20 C 3.359038 2.497838 3.371273 2.925602 2.901409 21 H 4.227251 3.459746 4.266806 3.770816 3.973643 22 C 2.122860 2.901451 3.828262 3.421760 2.497805 23 H 2.447386 3.973689 4.896268 4.442983 3.459718 11 12 13 14 15 11 H 0.000000 12 H 1.731648 0.000000 13 C 2.957557 3.918628 0.000000 14 H 3.688661 4.457792 1.063664 0.000000 15 C 2.427678 3.914987 1.481577 2.212315 0.000000 16 C 3.359101 4.525936 2.310113 3.307140 2.288617 17 O 2.669179 4.213022 2.310013 3.281485 1.396225 18 O 2.691613 4.223184 2.435628 2.814406 1.191237 19 O 4.218216 5.284698 3.475680 4.443736 3.416071 20 C 3.828332 3.421517 3.057739 3.361818 4.193441 21 H 4.896352 4.442699 3.768651 3.908368 5.049303 22 C 3.371269 2.925449 2.725917 2.758540 3.792913 23 H 4.266783 3.770683 3.292134 2.966867 4.459552 16 17 18 19 20 16 C 0.000000 17 O 1.396218 0.000000 18 O 3.416066 2.267391 0.000000 19 O 1.191237 2.267395 4.478897 0.000000 20 C 3.792699 4.456127 5.111285 4.456689 0.000000 21 H 4.459165 5.296324 6.002058 5.004321 1.073466 22 C 4.193506 4.456317 4.456954 5.111329 1.398157 23 H 5.049302 5.296587 5.004883 6.001969 2.139933 21 22 23 21 H 0.000000 22 C 2.139936 0.000000 23 H 2.451078 1.073465 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.375951 1.362744 0.106790 2 6 0 1.375075 -1.363132 0.107597 3 6 0 -0.384414 -0.686412 -1.137265 4 1 0 -0.067788 -1.320413 -1.930468 5 1 0 1.244032 -2.423599 -0.005894 6 1 0 1.245549 2.423217 -0.007355 7 6 0 0.945130 -0.778956 1.441603 8 1 0 -0.008800 -1.175839 1.755129 9 1 0 1.671804 -1.125854 2.169449 10 6 0 0.945787 0.779654 1.441189 11 1 0 -0.007744 1.177541 1.754665 12 1 0 1.672896 1.126333 2.168706 13 6 0 -0.384190 0.686254 -1.137405 14 1 0 -0.067439 1.320002 -1.930761 15 6 0 -1.440406 1.144477 -0.204929 16 6 0 -1.440859 -1.144139 -0.204810 17 8 0 -1.976179 0.000301 0.389422 18 8 0 -1.819188 2.239703 0.070841 19 8 0 -1.820093 -2.239194 0.071019 20 6 0 2.298564 -0.699792 -0.656287 21 1 0 2.851361 -1.226661 -1.410710 22 6 0 2.298985 0.698365 -0.656734 23 1 0 2.852072 1.224417 -1.411513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2029737 0.8989183 0.6851163 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.9768978660 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.603570291 A.U. after 14 cycles Convg = 0.4141D-08 -V/T = 2.0019 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 -0.000011968 -0.000401826 0.000101467 2 6 -0.000011352 0.000403413 0.000100933 3 6 -0.000205531 0.000278768 -0.000400601 4 1 0.000625360 -0.000164170 0.000149448 5 1 -0.000116242 -0.000403977 0.000041145 6 1 -0.000115952 0.000402903 0.000041441 7 6 0.000407034 0.000380965 0.000579665 8 1 -0.000452390 -0.000122358 -0.000056617 9 1 0.000202318 -0.000289523 -0.000341359 10 6 0.000406493 -0.000382385 0.000579738 11 1 -0.000451526 0.000123979 -0.000056277 12 1 0.000202662 0.000289732 -0.000341177 13 6 -0.000204184 -0.000278202 -0.000401459 14 1 0.000625388 0.000164651 0.000149518 15 6 0.000329860 -0.000350920 0.000179039 16 6 0.000330182 0.000350222 0.000179767 17 8 -0.001106635 -0.000000286 -0.000689093 18 8 -0.000073418 0.000190193 0.000006554 19 8 -0.000073482 -0.000190627 0.000006643 20 6 -0.000283348 -0.000242849 -0.000072515 21 1 0.000129919 -0.000119919 0.000158295 22 6 -0.000283105 0.000242561 -0.000072944 23 1 0.000129917 0.000119657 0.000158391 ------------------------------------------------------------------- Cartesian Forces: Max 0.001106635 RMS 0.000320261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000458487 RMS 0.000078875 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02510 0.00022 0.00086 0.00244 0.00244 Eigenvalues --- 0.00365 0.00411 0.00434 0.00776 0.00844 Eigenvalues --- 0.00864 0.00986 0.00990 0.01111 0.01264 Eigenvalues --- 0.01299 0.01396 0.01560 0.01683 0.01701 Eigenvalues --- 0.01894 0.02052 0.02083 0.02150 0.02284 Eigenvalues --- 0.02671 0.02954 0.03168 0.03477 0.03561 Eigenvalues --- 0.04112 0.04291 0.04483 0.05027 0.06329 Eigenvalues --- 0.06491 0.07068 0.07394 0.09228 0.09418 Eigenvalues --- 0.10304 0.11728 0.13052 0.16675 0.17175 Eigenvalues --- 0.19109 0.20181 0.20667 0.23220 0.23500 Eigenvalues --- 0.23588 0.25490 0.26580 0.26842 0.27595 Eigenvalues --- 0.28646 0.29345 0.31013 0.33928 0.34196 Eigenvalues --- 0.43536 0.65701 0.67906 Eigenvectors required to have negative eigenvalues: R3 R7 R14 R20 R5 1 0.31491 0.31491 0.21850 0.21849 0.18022 R11 R8 R4 R15 R29 1 0.18015 0.15448 0.15443 0.14935 0.14935 RFO step: Lambda0=5.412135792D-10 Lambda=-4.10256328D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00204778 RMS(Int)= 0.00000747 Iteration 2 RMS(Cart)= 0.00000436 RMS(Int)= 0.00000545 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03059 -0.00028 0.00000 -0.00120 -0.00120 2.02939 R2 2.86943 0.00002 0.00000 0.00068 0.00067 2.87010 R3 4.26917 0.00008 0.00000 0.00367 0.00367 4.27285 R4 4.71933 0.00003 0.00000 0.01618 0.01617 4.73550 R5 5.37050 -0.00012 0.00000 -0.00921 -0.00922 5.36128 R6 2.58855 0.00003 0.00000 0.00026 0.00025 2.58880 R7 4.26904 0.00008 0.00000 0.00382 0.00383 4.27287 R8 4.71955 0.00003 0.00000 0.01614 0.01613 4.73568 R9 2.03059 -0.00028 0.00000 -0.00120 -0.00120 2.02939 R10 2.86945 0.00002 0.00000 0.00067 0.00066 2.87011 R11 5.36996 -0.00012 0.00000 -0.00890 -0.00891 5.36106 R12 2.58856 0.00003 0.00000 0.00025 0.00024 2.58880 R13 2.01003 -0.00035 0.00000 -0.00074 -0.00073 2.00931 R14 4.98173 -0.00006 0.00000 0.00308 0.00309 4.98482 R15 5.48568 0.00007 0.00000 0.00553 0.00554 5.49122 R16 2.59396 0.00007 0.00000 0.00086 0.00087 2.59483 R17 2.79977 -0.00018 0.00000 -0.00020 -0.00019 2.79958 R18 5.15098 0.00006 0.00000 0.00481 0.00482 5.15580 R19 5.21247 0.00013 0.00000 0.02020 0.02019 5.23266 R20 4.98190 -0.00006 0.00000 0.00292 0.00292 4.98481 R21 2.04038 -0.00043 0.00000 -0.00181 -0.00181 2.03856 R22 2.05116 -0.00046 0.00000 -0.00153 -0.00153 2.04963 R23 2.94535 -0.00002 0.00000 0.00058 0.00057 2.94592 R24 4.58747 0.00008 0.00000 -0.00410 -0.00410 4.58337 R25 5.04208 -0.00008 0.00000 -0.01611 -0.01609 5.02599 R26 5.08745 0.00001 0.00000 -0.00755 -0.00756 5.07989 R27 2.04038 -0.00043 0.00000 -0.00182 -0.00182 2.03856 R28 2.05116 -0.00046 0.00000 -0.00153 -0.00153 2.04963 R29 5.48565 0.00007 0.00000 0.00547 0.00548 5.49112 R30 4.58765 0.00008 0.00000 -0.00433 -0.00433 4.58332 R31 5.04402 -0.00008 0.00000 -0.01713 -0.01712 5.02689 R32 5.08641 0.00001 0.00000 -0.00721 -0.00722 5.07919 R33 2.01003 -0.00035 0.00000 -0.00073 -0.00072 2.00932 R34 2.79978 -0.00018 0.00000 -0.00019 -0.00018 2.79960 R35 5.15124 0.00006 0.00000 0.00465 0.00466 5.15590 R36 5.21289 0.00013 0.00000 0.01999 0.01998 5.23287 R37 2.63848 -0.00017 0.00000 -0.00142 -0.00141 2.63707 R38 2.25111 -0.00020 0.00000 -0.00013 -0.00013 2.25098 R39 2.63847 -0.00017 0.00000 -0.00142 -0.00141 2.63706 R40 2.25111 -0.00020 0.00000 -0.00013 -0.00013 2.25098 R41 2.02856 -0.00024 0.00000 -0.00067 -0.00067 2.02788 R42 2.64213 -0.00023 0.00000 -0.00103 -0.00104 2.64109 R43 2.02856 -0.00024 0.00000 -0.00067 -0.00067 2.02788 A1 2.02412 0.00000 0.00000 0.00009 0.00009 2.02421 A2 1.43042 0.00004 0.00000 0.00011 0.00012 1.43053 A3 1.51465 0.00002 0.00000 0.00081 0.00081 1.51546 A4 2.09582 -0.00001 0.00000 -0.00029 -0.00029 2.09553 A5 2.14920 -0.00009 0.00000 -0.00120 -0.00120 2.14800 A6 1.35529 0.00000 0.00000 -0.00098 -0.00098 1.35431 A7 2.08804 0.00001 0.00000 -0.00046 -0.00046 2.08758 A8 0.84522 -0.00010 0.00000 -0.00046 -0.00046 0.84476 A9 2.17656 -0.00004 0.00000 0.00169 0.00168 2.17824 A10 1.43057 0.00004 0.00000 0.00005 0.00005 1.43063 A11 2.14929 -0.00009 0.00000 -0.00125 -0.00125 2.14804 A12 0.84527 -0.00010 0.00000 -0.00049 -0.00050 0.84477 A13 2.02410 0.00000 0.00000 0.00010 0.00010 2.02420 A14 1.51436 0.00002 0.00000 0.00095 0.00095 1.51531 A15 2.09582 -0.00001 0.00000 -0.00029 -0.00030 2.09552 A16 1.35549 0.00000 0.00000 -0.00107 -0.00107 1.35442 A17 2.08807 0.00001 0.00000 -0.00047 -0.00047 2.08760 A18 2.17662 -0.00004 0.00000 0.00163 0.00163 2.17825 A19 1.87495 -0.00003 0.00000 -0.00043 -0.00043 1.87452 A20 1.31127 0.00007 0.00000 0.00591 0.00591 1.31718 A21 2.10267 0.00005 0.00000 0.00616 0.00615 2.10882 A22 2.20922 0.00002 0.00000 0.00036 0.00034 2.20956 A23 2.09145 -0.00005 0.00000 -0.00151 -0.00149 2.08996 A24 0.81594 -0.00005 0.00000 -0.00081 -0.00081 0.81512 A25 2.29017 -0.00008 0.00000 -0.00097 -0.00097 2.28919 A26 1.53757 0.00000 0.00000 -0.00381 -0.00381 1.53376 A27 0.81347 -0.00005 0.00000 -0.00092 -0.00092 0.81254 A28 1.60270 -0.00001 0.00000 -0.00001 -0.00001 1.60269 A29 1.32598 -0.00004 0.00000 -0.00561 -0.00561 1.32037 A30 0.91760 0.00000 0.00000 -0.00094 -0.00094 0.91666 A31 1.88507 0.00002 0.00000 -0.00004 -0.00005 1.88503 A32 1.57556 -0.00003 0.00000 -0.00024 -0.00024 1.57532 A33 2.20097 -0.00004 0.00000 -0.00622 -0.00622 2.19475 A34 1.94320 -0.00001 0.00000 0.00126 0.00125 1.94445 A35 1.85104 0.00000 0.00000 -0.00134 -0.00134 1.84971 A36 1.96532 -0.00001 0.00000 -0.00027 -0.00027 1.96505 A37 1.43542 -0.00001 0.00000 0.00278 0.00277 1.43819 A38 2.72022 0.00001 0.00000 -0.00094 -0.00095 2.71927 A39 1.53887 0.00001 0.00000 -0.00001 -0.00001 1.53886 A40 1.85385 0.00001 0.00000 0.00091 0.00092 1.85477 A41 1.94768 0.00004 0.00000 0.00146 0.00145 1.94914 A42 1.89599 -0.00003 0.00000 -0.00222 -0.00223 1.89376 A43 1.85662 0.00006 0.00000 -0.00335 -0.00335 1.85327 A44 1.91855 -0.00004 0.00000 -0.00458 -0.00458 1.91397 A45 2.16272 0.00003 0.00000 -0.00180 -0.00180 2.16092 A46 0.87346 -0.00003 0.00000 0.00193 0.00193 0.87539 A47 1.96531 -0.00001 0.00000 -0.00026 -0.00026 1.96505 A48 1.94316 -0.00001 0.00000 0.00126 0.00125 1.94441 A49 1.85105 0.00000 0.00000 -0.00134 -0.00134 1.84971 A50 1.94772 0.00004 0.00000 0.00145 0.00145 1.94916 A51 1.89600 -0.00003 0.00000 -0.00222 -0.00223 1.89377 A52 1.53866 0.00001 0.00000 0.00012 0.00013 1.53878 A53 1.85386 0.00001 0.00000 0.00091 0.00092 1.85477 A54 1.43553 -0.00001 0.00000 0.00270 0.00269 1.43822 A55 2.72032 0.00001 0.00000 -0.00100 -0.00102 2.71931 A56 1.85646 0.00006 0.00000 -0.00323 -0.00323 1.85323 A57 1.91798 -0.00004 0.00000 -0.00426 -0.00427 1.91371 A58 2.16293 0.00003 0.00000 -0.00186 -0.00186 2.16107 A59 0.87338 -0.00003 0.00000 0.00200 0.00200 0.87538 A60 1.87498 -0.00003 0.00000 -0.00041 -0.00042 1.87456 A61 2.29018 -0.00008 0.00000 -0.00094 -0.00095 2.28923 A62 1.60296 -0.00001 0.00000 -0.00011 -0.00011 1.60285 A63 2.20923 0.00002 0.00000 0.00035 0.00033 2.20957 A64 1.88504 0.00002 0.00000 -0.00004 -0.00004 1.88500 A65 1.57538 -0.00003 0.00000 -0.00014 -0.00014 1.57525 A66 0.81593 -0.00005 0.00000 -0.00080 -0.00080 0.81513 A67 1.31095 0.00007 0.00000 0.00606 0.00607 1.31701 A68 1.53794 0.00000 0.00000 -0.00398 -0.00398 1.53396 A69 0.81343 -0.00005 0.00000 -0.00089 -0.00089 0.81253 A70 2.10243 0.00005 0.00000 0.00629 0.00628 2.10871 A71 1.32596 -0.00004 0.00000 -0.00560 -0.00560 1.32036 A72 0.91757 0.00000 0.00000 -0.00091 -0.00091 0.91666 A73 2.09146 -0.00005 0.00000 -0.00152 -0.00150 2.08996 A74 2.20107 -0.00004 0.00000 -0.00625 -0.00625 2.19482 A75 0.83064 -0.00006 0.00000 0.00159 0.00159 0.83222 A76 1.97852 -0.00012 0.00000 -0.00480 -0.00480 1.97372 A77 1.79170 -0.00003 0.00000 0.00026 0.00026 1.79195 A78 1.66246 -0.00001 0.00000 0.00607 0.00607 1.66853 A79 1.86296 -0.00014 0.00000 -0.00117 -0.00115 1.86181 A80 2.28728 0.00000 0.00000 0.00088 0.00087 2.28815 A81 2.13278 0.00014 0.00000 0.00028 0.00027 2.13306 A82 0.83073 -0.00006 0.00000 0.00153 0.00153 0.83226 A83 1.97830 -0.00012 0.00000 -0.00470 -0.00470 1.97359 A84 1.79176 -0.00003 0.00000 0.00024 0.00023 1.79200 A85 1.66245 -0.00001 0.00000 0.00608 0.00609 1.66853 A86 1.86295 -0.00014 0.00000 -0.00116 -0.00114 1.86181 A87 2.28728 0.00000 0.00000 0.00089 0.00088 2.28816 A88 2.13280 0.00014 0.00000 0.00026 0.00026 2.13306 A89 0.91326 -0.00003 0.00000 0.00429 0.00430 0.91756 A90 1.87148 0.00010 0.00000 0.00753 0.00754 1.87902 A91 1.87177 0.00010 0.00000 0.00740 0.00741 1.87918 A92 1.92134 0.00024 0.00000 0.00190 0.00187 1.92321 A93 2.09603 -0.00002 0.00000 -0.00018 -0.00018 2.09585 A94 2.07675 0.00003 0.00000 0.00011 0.00010 2.07685 A95 1.96630 -0.00003 0.00000 -0.00004 -0.00005 1.96626 A96 1.56613 0.00003 0.00000 0.00018 0.00018 1.56631 A97 1.57750 0.00005 0.00000 0.00112 0.00113 1.57863 A98 1.79785 -0.00001 0.00000 -0.00065 -0.00065 1.79720 A99 2.08338 0.00000 0.00000 0.00008 0.00008 2.08346 A100 2.07674 0.00003 0.00000 0.00011 0.00011 2.07685 A101 2.09604 -0.00002 0.00000 -0.00019 -0.00018 2.09586 A102 1.56611 0.00003 0.00000 0.00020 0.00020 1.56631 A103 1.96638 -0.00003 0.00000 -0.00008 -0.00009 1.96630 A104 1.79798 -0.00001 0.00000 -0.00070 -0.00070 1.79728 A105 1.57762 0.00005 0.00000 0.00106 0.00106 1.57869 A106 2.08338 0.00000 0.00000 0.00008 0.00008 2.08346 D1 2.97576 0.00004 0.00000 0.00083 0.00083 2.97659 D2 0.77312 0.00000 0.00000 -0.00191 -0.00191 0.77121 D3 -1.23601 0.00000 0.00000 -0.00286 -0.00287 -1.23888 D4 1.27239 0.00004 0.00000 0.00131 0.00131 1.27369 D5 -0.93025 0.00001 0.00000 -0.00143 -0.00143 -0.93168 D6 -2.93938 0.00000 0.00000 -0.00238 -0.00239 -2.94178 D7 1.57634 0.00001 0.00000 0.00045 0.00045 1.57679 D8 -0.62629 -0.00003 0.00000 -0.00229 -0.00229 -0.62859 D9 -2.63543 -0.00003 0.00000 -0.00324 -0.00325 -2.63868 D10 -0.57210 0.00005 0.00000 -0.00093 -0.00092 -0.57303 D11 -2.77474 0.00001 0.00000 -0.00367 -0.00366 -2.77840 D12 1.49931 0.00001 0.00000 -0.00462 -0.00462 1.49469 D13 -1.71519 -0.00004 0.00000 0.00040 0.00040 -1.71478 D14 -2.70256 -0.00009 0.00000 0.00145 0.00144 -2.70111 D15 -0.36764 -0.00001 0.00000 -0.00146 -0.00145 -0.36910 D16 0.33511 -0.00005 0.00000 0.00045 0.00044 0.33555 D17 -0.65226 -0.00009 0.00000 0.00150 0.00149 -0.65078 D18 1.68265 -0.00002 0.00000 -0.00141 -0.00141 1.68124 D19 3.13511 -0.00006 0.00000 0.00100 0.00099 3.13610 D20 2.14773 -0.00011 0.00000 0.00205 0.00204 2.14977 D21 -1.80054 -0.00004 0.00000 -0.00086 -0.00086 -1.80140 D22 2.38856 -0.00003 0.00000 -0.00057 -0.00057 2.38799 D23 1.40119 -0.00008 0.00000 0.00047 0.00047 1.40166 D24 -2.54708 -0.00001 0.00000 -0.00243 -0.00243 -2.54951 D25 -2.95662 -0.00003 0.00000 -0.00053 -0.00053 -2.95715 D26 -0.06416 -0.00002 0.00000 -0.00052 -0.00052 -0.06468 D27 0.60805 -0.00004 0.00000 0.00121 0.00121 0.60926 D28 -2.78268 -0.00003 0.00000 0.00123 0.00122 -2.78146 D29 -1.05765 -0.00003 0.00000 0.00182 0.00182 -1.05582 D30 1.83481 -0.00002 0.00000 0.00184 0.00184 1.83665 D31 0.93022 -0.00001 0.00000 0.00149 0.00150 0.93171 D32 2.93937 0.00000 0.00000 0.00244 0.00245 2.94182 D33 -1.27241 -0.00004 0.00000 -0.00125 -0.00125 -1.27366 D34 -0.77340 0.00000 0.00000 0.00208 0.00207 -0.77132 D35 1.23575 0.00000 0.00000 0.00303 0.00303 1.23878 D36 -2.97603 -0.00004 0.00000 -0.00067 -0.00067 -2.97670 D37 0.62580 0.00003 0.00000 0.00257 0.00257 0.62837 D38 2.63495 0.00003 0.00000 0.00352 0.00353 2.63848 D39 -1.57683 -0.00001 0.00000 -0.00018 -0.00017 -1.57701 D40 2.77443 -0.00001 0.00000 0.00383 0.00383 2.77826 D41 -1.49960 -0.00001 0.00000 0.00478 0.00479 -1.49482 D42 0.57180 -0.00005 0.00000 0.00109 0.00109 0.57289 D43 -3.13435 0.00006 0.00000 -0.00135 -0.00135 -3.13571 D44 -2.14788 0.00011 0.00000 -0.00198 -0.00198 -2.14986 D45 1.80047 0.00004 0.00000 0.00089 0.00089 1.80137 D46 1.71547 0.00004 0.00000 -0.00054 -0.00055 1.71493 D47 2.70195 0.00009 0.00000 -0.00117 -0.00117 2.70078 D48 0.36712 0.00001 0.00000 0.00170 0.00170 0.36881 D49 -0.33485 0.00005 0.00000 -0.00058 -0.00058 -0.33543 D50 0.65163 0.00009 0.00000 -0.00121 -0.00120 0.65042 D51 -1.68321 0.00002 0.00000 0.00166 0.00166 -1.68154 D52 -2.38848 0.00003 0.00000 0.00051 0.00052 -2.38796 D53 -1.40200 0.00008 0.00000 -0.00012 -0.00011 -1.40211 D54 2.54635 0.00001 0.00000 0.00276 0.00276 2.54911 D55 0.06418 0.00002 0.00000 0.00049 0.00049 0.06467 D56 2.95660 0.00003 0.00000 0.00054 0.00054 2.95713 D57 2.78272 0.00003 0.00000 -0.00125 -0.00125 2.78148 D58 -0.60804 0.00004 0.00000 -0.00120 -0.00120 -0.60924 D59 -1.83443 0.00002 0.00000 -0.00202 -0.00202 -1.83645 D60 1.05800 0.00003 0.00000 -0.00198 -0.00198 1.05602 D61 0.50050 0.00000 0.00000 -0.00055 -0.00054 0.49996 D62 -1.96614 0.00009 0.00000 0.00580 0.00581 -1.96033 D63 0.00014 0.00009 0.00000 0.01397 0.01398 0.01412 D64 2.36081 0.00005 0.00000 0.00457 0.00459 2.36540 D65 -1.69085 -0.00004 0.00000 0.00065 0.00065 -1.69020 D66 0.27543 -0.00004 0.00000 0.00882 0.00881 0.28424 D67 2.63610 -0.00008 0.00000 -0.00058 -0.00058 2.63552 D68 1.95593 0.00004 0.00000 0.00139 0.00139 1.95732 D69 -2.36097 0.00004 0.00000 0.00955 0.00955 -2.35143 D70 -0.00030 0.00000 0.00000 0.00016 0.00016 -0.00015 D71 0.06908 0.00001 0.00000 0.00115 0.00116 0.07024 D72 2.03536 0.00001 0.00000 0.00932 0.00932 2.04468 D73 -1.88715 -0.00003 0.00000 -0.00007 -0.00007 -1.88723 D74 -2.77488 0.00001 0.00000 0.00104 0.00104 -2.77383 D75 -0.80859 0.00001 0.00000 0.00921 0.00920 -0.79939 D76 1.55207 -0.00003 0.00000 -0.00018 -0.00018 1.55189 D77 0.00032 0.00000 0.00000 -0.00015 -0.00015 0.00017 D78 0.00926 0.00001 0.00000 -0.00002 -0.00002 0.00924 D79 -0.47892 0.00000 0.00000 0.00033 0.00033 -0.47859 D80 1.80671 0.00007 0.00000 0.00940 0.00940 1.81612 D81 -1.80265 0.00004 0.00000 0.00626 0.00626 -1.79639 D82 0.43843 0.00000 0.00000 -0.00058 -0.00059 0.43785 D83 -1.80630 -0.00007 0.00000 -0.00957 -0.00957 -1.81586 D84 -1.79735 -0.00006 0.00000 -0.00944 -0.00944 -1.80679 D85 -2.28553 -0.00007 0.00000 -0.00909 -0.00909 -2.29462 D86 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D87 2.67392 -0.00003 0.00000 -0.00316 -0.00316 2.67076 D88 -1.36818 -0.00007 0.00000 -0.01000 -0.01000 -1.37818 D89 -0.00834 -0.00001 0.00000 -0.00042 -0.00042 -0.00875 D90 0.00061 0.00000 0.00000 -0.00029 -0.00029 0.00032 D91 -0.48757 -0.00001 0.00000 0.00006 0.00006 -0.48751 D92 1.79806 0.00006 0.00000 0.00914 0.00914 1.80720 D93 -1.81130 0.00003 0.00000 0.00599 0.00599 -1.80531 D94 0.42978 -0.00002 0.00000 -0.00085 -0.00085 0.42893 D95 0.47940 0.00000 0.00000 -0.00057 -0.00057 0.47883 D96 0.48834 0.00001 0.00000 -0.00044 -0.00044 0.48791 D97 0.00016 0.00000 0.00000 -0.00009 -0.00009 0.00008 D98 2.28579 0.00007 0.00000 0.00899 0.00899 2.29478 D99 -1.32357 0.00004 0.00000 0.00584 0.00584 -1.31773 D100 0.91751 0.00000 0.00000 -0.00100 -0.00100 0.91651 D101 1.80307 -0.00004 0.00000 -0.00647 -0.00647 1.79660 D102 1.81201 -0.00003 0.00000 -0.00634 -0.00634 1.80567 D103 1.32383 -0.00004 0.00000 -0.00599 -0.00599 1.31784 D104 -2.67372 0.00003 0.00000 0.00309 0.00309 -2.67064 D105 0.00010 0.00000 0.00000 -0.00006 -0.00006 0.00004 D106 2.24118 -0.00005 0.00000 -0.00690 -0.00690 2.23428 D107 -0.43799 0.00000 0.00000 0.00038 0.00038 -0.43761 D108 -0.42905 0.00002 0.00000 0.00051 0.00051 -0.42854 D109 -0.91723 0.00000 0.00000 0.00086 0.00086 -0.91637 D110 1.36840 0.00007 0.00000 0.00993 0.00994 1.37834 D111 -2.24096 0.00005 0.00000 0.00679 0.00679 -2.23417 D112 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00007 D113 2.01747 0.00003 0.00000 0.00365 0.00365 2.02113 D114 -2.77930 -0.00001 0.00000 0.00009 0.00010 -2.77920 D115 0.38144 0.00002 0.00000 0.00068 0.00068 0.38212 D116 0.76718 -0.00005 0.00000 -0.00129 -0.00129 0.76589 D117 2.25359 -0.00010 0.00000 -0.00484 -0.00484 2.24875 D118 -0.86886 -0.00007 0.00000 -0.00425 -0.00426 -0.87311 D119 -0.03055 0.00000 0.00000 -0.00054 -0.00054 -0.03109 D120 1.45586 -0.00004 0.00000 -0.00409 -0.00409 1.45176 D121 -1.66659 -0.00001 0.00000 -0.00350 -0.00351 -1.67010 D122 -1.55469 0.00003 0.00000 0.00135 0.00135 -1.55335 D123 -0.06828 -0.00001 0.00000 -0.00220 -0.00221 -0.07049 D124 3.09245 0.00002 0.00000 -0.00162 -0.00162 3.09083 D125 0.26186 -0.00001 0.00000 -0.00223 -0.00222 0.25964 D126 1.74827 -0.00005 0.00000 -0.00578 -0.00577 1.74249 D127 -1.37418 -0.00002 0.00000 -0.00519 -0.00519 -1.37937 D128 1.45835 0.00003 0.00000 -0.00007 -0.00007 1.45828 D129 -2.69600 0.00004 0.00000 0.00010 0.00010 -2.69591 D130 2.54680 -0.00002 0.00000 -0.00026 -0.00026 2.54654 D131 -1.60756 -0.00001 0.00000 -0.00009 -0.00009 -1.60765 D132 -2.12907 -0.00001 0.00000 -0.00006 -0.00006 -2.12913 D133 -0.00024 0.00000 0.00000 0.00011 0.00011 -0.00013 D134 2.18692 0.00000 0.00000 0.00211 0.00210 2.18902 D135 -1.96743 0.00001 0.00000 0.00227 0.00227 -1.96517 D136 -0.77281 -0.00001 0.00000 -0.00153 -0.00153 -0.77434 D137 -1.34587 0.00001 0.00000 -0.00228 -0.00228 -1.34815 D138 -0.39305 -0.00005 0.00000 -0.00249 -0.00249 -0.39554 D139 -0.04261 0.00000 0.00000 -0.00064 -0.00064 -0.04326 D140 -0.61567 0.00002 0.00000 -0.00139 -0.00139 -0.61707 D141 0.33714 -0.00004 0.00000 -0.00160 -0.00160 0.33554 D142 -2.78022 -0.00002 0.00000 -0.00110 -0.00110 -2.78132 D143 2.92990 0.00001 0.00000 -0.00185 -0.00185 2.92805 D144 -2.40046 -0.00005 0.00000 -0.00206 -0.00206 -2.40252 D145 1.43951 -0.00001 0.00000 0.00023 0.00024 1.43974 D146 0.86644 0.00002 0.00000 -0.00052 -0.00051 0.86593 D147 1.81926 -0.00004 0.00000 -0.00072 -0.00072 1.81854 D148 0.00020 0.00000 0.00000 -0.00011 -0.00011 0.00009 D149 2.20038 0.00001 0.00000 0.00253 0.00253 2.20291 D150 -2.04472 0.00002 0.00000 0.00312 0.00312 -2.04160 D151 0.78809 0.00002 0.00000 -0.00029 -0.00029 0.78780 D152 -0.78774 -0.00002 0.00000 0.00011 0.00010 -0.78764 D153 1.41244 -0.00001 0.00000 0.00275 0.00274 1.41518 D154 -2.83267 0.00000 0.00000 0.00333 0.00333 -2.82933 D155 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00007 D156 -2.20001 -0.00001 0.00000 -0.00275 -0.00275 -2.20276 D157 0.00017 0.00000 0.00000 -0.00011 -0.00011 0.00006 D158 2.03825 0.00001 0.00000 0.00048 0.00048 2.03873 D159 -1.41212 0.00001 0.00000 -0.00293 -0.00293 -1.41505 D160 2.04512 -0.00002 0.00000 -0.00334 -0.00334 2.04178 D161 -2.03788 -0.00001 0.00000 -0.00070 -0.00071 -2.03859 D162 0.00020 0.00000 0.00000 -0.00012 -0.00012 0.00008 D163 2.83301 0.00000 0.00000 -0.00353 -0.00352 2.82949 D164 0.48995 0.00005 0.00000 0.00084 0.00084 0.49079 D165 0.08315 0.00002 0.00000 0.00143 0.00143 0.08458 D166 -0.90972 0.00001 0.00000 -0.00012 -0.00013 -0.90985 D167 -0.27265 -0.00008 0.00000 0.00167 0.00167 -0.27098 D168 -2.97043 -0.00006 0.00000 -0.00116 -0.00117 -2.97160 D169 -2.33336 -0.00015 0.00000 0.00063 0.00063 -2.33273 D170 0.77345 0.00001 0.00000 0.00120 0.00120 0.77465 D171 1.34630 -0.00001 0.00000 0.00208 0.00208 1.34837 D172 0.39391 0.00005 0.00000 0.00203 0.00203 0.39593 D173 -1.43885 0.00001 0.00000 -0.00057 -0.00057 -1.43942 D174 -0.86600 -0.00002 0.00000 0.00031 0.00030 -0.86570 D175 -1.81839 0.00004 0.00000 0.00026 0.00025 -1.81814 D176 2.78085 0.00002 0.00000 0.00077 0.00077 2.78161 D177 -2.92949 -0.00001 0.00000 0.00164 0.00164 -2.92785 D178 2.40131 0.00005 0.00000 0.00159 0.00159 2.40290 D179 0.04308 0.00000 0.00000 0.00042 0.00042 0.04350 D180 0.61592 -0.00002 0.00000 0.00130 0.00130 0.61722 D181 -0.33646 0.00004 0.00000 0.00125 0.00125 -0.33522 D182 -0.00030 0.00000 0.00000 0.00016 0.00016 -0.00015 D183 -2.63624 0.00008 0.00000 0.00067 0.00067 -2.63558 D184 -2.36151 -0.00005 0.00000 -0.00423 -0.00425 -2.36576 D185 1.88645 0.00003 0.00000 0.00042 0.00042 1.88687 D186 -1.55225 0.00003 0.00000 0.00029 0.00029 -1.55196 D187 -1.95660 -0.00004 0.00000 -0.00105 -0.00105 -1.95764 D188 1.69065 0.00004 0.00000 -0.00054 -0.00054 1.69011 D189 1.96538 -0.00009 0.00000 -0.00544 -0.00546 1.95992 D190 -0.06984 -0.00001 0.00000 -0.00079 -0.00079 -0.07063 D191 2.77464 -0.00001 0.00000 -0.00092 -0.00092 2.77372 D192 2.35996 -0.00004 0.00000 -0.00896 -0.00896 2.35101 D193 -0.27598 0.00004 0.00000 -0.00846 -0.00845 -0.28443 D194 -0.00125 -0.00009 0.00000 -0.01336 -0.01336 -0.01461 D195 -2.03647 -0.00001 0.00000 -0.00870 -0.00870 -2.04517 D196 0.80801 -0.00001 0.00000 -0.00883 -0.00883 0.79919 D197 -0.49029 -0.00005 0.00000 -0.00066 -0.00067 -0.49096 D198 -0.08406 -0.00002 0.00000 -0.00099 -0.00099 -0.08505 D199 0.90955 -0.00001 0.00000 0.00021 0.00022 0.90976 D200 0.27185 0.00008 0.00000 -0.00132 -0.00132 0.27053 D201 2.97097 0.00006 0.00000 0.00093 0.00094 2.97191 D202 2.33328 0.00015 0.00000 -0.00060 -0.00060 2.33268 D203 -0.50056 0.00000 0.00000 0.00057 0.00056 -0.50000 D204 1.55532 -0.00003 0.00000 -0.00162 -0.00162 1.55370 D205 0.06812 0.00001 0.00000 0.00230 0.00230 0.07042 D206 -3.09261 -0.00002 0.00000 0.00170 0.00170 -3.09091 D207 -0.76671 0.00005 0.00000 0.00106 0.00105 -0.76566 D208 -2.25391 0.00010 0.00000 0.00498 0.00497 -2.24893 D209 0.86855 0.00006 0.00000 0.00437 0.00438 0.87292 D210 0.03089 0.00000 0.00000 0.00038 0.00038 0.03127 D211 -1.45631 0.00004 0.00000 0.00430 0.00430 -1.45201 D212 1.66615 0.00001 0.00000 0.00369 0.00370 1.66985 D213 -2.01685 -0.00003 0.00000 -0.00396 -0.00396 -2.02082 D214 2.77914 0.00001 0.00000 -0.00004 -0.00004 2.77910 D215 -0.38159 -0.00002 0.00000 -0.00064 -0.00064 -0.38223 D216 -0.26102 0.00001 0.00000 0.00183 0.00182 -0.25920 D217 -1.74821 0.00005 0.00000 0.00575 0.00574 -1.74247 D218 1.37424 0.00002 0.00000 0.00515 0.00514 1.37939 D219 -0.00024 0.00000 0.00000 0.00011 0.00011 -0.00013 D220 2.12860 0.00001 0.00000 0.00027 0.00027 2.12887 D221 2.69602 -0.00004 0.00000 -0.00010 -0.00010 2.69592 D222 -1.45832 -0.00003 0.00000 0.00006 0.00006 -1.45826 D223 1.60755 0.00001 0.00000 0.00009 0.00009 1.60765 D224 -2.54679 0.00002 0.00000 0.00026 0.00026 -2.54654 D225 1.96681 -0.00001 0.00000 -0.00199 -0.00198 1.96483 D226 -2.18754 0.00000 0.00000 -0.00182 -0.00182 -2.18936 D227 0.12084 0.00009 0.00000 -0.00130 -0.00130 0.11954 D228 -1.07986 -0.00005 0.00000 -0.00776 -0.00776 -1.08762 D229 1.08737 0.00010 0.00000 0.00253 0.00253 1.08990 D230 -0.11333 -0.00004 0.00000 -0.00393 -0.00393 -0.11726 D231 -2.03717 0.00013 0.00000 0.00305 0.00305 -2.03412 D232 3.04532 -0.00001 0.00000 -0.00340 -0.00341 3.04191 D233 -0.12014 -0.00009 0.00000 0.00100 0.00100 -0.11914 D234 1.08002 0.00005 0.00000 0.00768 0.00769 1.08772 D235 -1.08678 -0.00010 0.00000 -0.00279 -0.00279 -1.08957 D236 0.11339 0.00004 0.00000 0.00389 0.00390 0.11729 D237 2.03775 -0.00013 0.00000 -0.00330 -0.00330 2.03445 D238 -3.04527 0.00001 0.00000 0.00338 0.00339 -3.04188 D239 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D240 -0.86833 -0.00002 0.00000 0.00002 0.00002 -0.86831 D241 -1.18484 0.00004 0.00000 0.00084 0.00084 -1.18400 D242 -2.89422 -0.00001 0.00000 -0.00003 -0.00002 -2.89424 D243 0.86852 0.00002 0.00000 -0.00012 -0.00012 0.86839 D244 0.00012 0.00000 0.00000 -0.00005 -0.00005 0.00007 D245 -0.31639 0.00007 0.00000 0.00076 0.00077 -0.31562 D246 -2.02577 0.00002 0.00000 -0.00010 -0.00010 -2.02587 D247 1.18517 -0.00004 0.00000 -0.00101 -0.00101 1.18416 D248 0.31677 -0.00007 0.00000 -0.00094 -0.00094 0.31583 D249 0.00026 0.00000 0.00000 -0.00012 -0.00012 0.00014 D250 -1.70912 -0.00005 0.00000 -0.00098 -0.00099 -1.71011 D251 2.89432 0.00001 0.00000 -0.00004 -0.00004 2.89428 D252 2.02593 -0.00002 0.00000 0.00003 0.00003 2.02595 D253 1.70941 0.00005 0.00000 0.00084 0.00085 1.71026 D254 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000079 0.000300 YES Maximum Displacement 0.018249 0.001800 NO RMS Displacement 0.002048 0.001200 NO Predicted change in Energy=-2.064353D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385676 -1.362703 0.130942 2 6 0 -1.385032 1.363000 0.131725 3 6 0 0.353070 0.686680 -1.146631 4 1 0 0.029551 1.320804 -1.936433 5 1 0 -1.256978 2.422934 0.015882 6 1 0 -1.258118 -2.422627 0.014490 7 6 0 -0.931235 0.779114 1.458334 8 1 0 0.025863 1.177236 1.756978 9 1 0 -1.647317 1.123350 2.196659 10 6 0 -0.931674 -0.779800 1.457908 11 1 0 0.025169 -1.178649 1.756389 12 1 0 -1.648009 -1.124043 2.195984 13 6 0 0.352837 -0.686445 -1.146867 14 1 0 0.029170 -1.320194 -1.936915 15 6 0 1.420219 -1.144649 -0.227339 16 6 0 1.420631 1.144240 -0.227002 17 8 0 1.959760 -0.000384 0.361655 18 8 0 1.804038 -2.239337 0.043263 19 8 0 1.804859 2.238709 0.043895 20 6 0 -2.322838 0.699387 -0.614505 21 1 0 -2.889689 1.226100 -1.358023 22 6 0 -2.323161 -0.698219 -0.614918 23 1 0 -2.890242 -1.224227 -1.358759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725702 0.000000 3 C 2.975803 2.261106 0.000000 4 H 3.671255 2.506013 1.063280 0.000000 5 H 3.789570 1.073908 2.637853 2.584837 0.000000 6 H 1.073905 3.789567 3.689434 4.413328 4.845561 7 C 2.560442 1.518798 2.905827 3.569451 2.211090 8 H 3.329823 2.160227 2.962879 3.696202 2.495769 9 H 3.242854 2.095276 3.920436 4.464676 2.568476 10 C 1.518793 2.560446 3.253422 4.105855 3.527430 11 H 2.160194 3.329891 3.466193 4.459172 4.200555 12 H 2.095274 3.242793 4.296058 5.086094 4.181721 13 C 2.261094 2.975770 1.373125 2.181049 3.689407 14 H 2.505919 3.671344 2.181056 2.640998 4.413457 15 C 2.837069 3.779770 2.310340 3.306572 4.467012 16 C 3.779979 2.836950 1.481473 2.210980 2.977187 17 O 3.619542 3.619297 2.308341 3.279093 4.042206 18 O 3.309147 4.811946 3.476022 4.443265 5.577396 19 O 4.812199 3.309076 2.435946 2.813533 3.067503 20 C 2.384571 1.369935 2.728334 2.769005 2.122276 21 H 3.343796 2.121811 3.294108 2.977497 2.446583 22 C 1.369936 2.384572 3.059882 3.370179 3.358012 23 H 2.121816 3.343791 3.770363 3.916131 4.225987 6 7 8 9 10 6 H 0.000000 7 C 3.527419 0.000000 8 H 4.200462 1.078762 0.000000 9 H 4.181781 1.084618 1.730825 0.000000 10 C 2.211086 1.558914 2.199161 2.163302 0.000000 11 H 2.495700 2.199177 2.355885 2.879279 1.078759 12 H 2.568511 2.163308 2.879316 2.247394 1.084617 13 C 2.637850 3.253272 3.465910 4.295945 2.905777 14 H 2.584657 4.105751 4.458925 5.086055 3.569324 15 C 2.977449 3.474435 3.357513 4.519886 2.916261 16 C 4.467276 2.916324 2.425416 3.909843 3.474794 17 O 4.042588 3.188757 2.659637 4.200121 3.188989 18 O 3.067772 4.312215 4.215649 5.277939 3.408166 19 O 5.577700 3.408411 2.688160 4.218523 4.312707 20 C 3.358011 2.497915 3.371746 2.922109 2.901419 21 H 4.225994 3.459365 4.266857 3.766937 3.973277 22 C 2.122276 2.901438 3.828986 3.417579 2.497899 23 H 2.446590 3.973298 4.896786 4.438128 3.459352 11 12 13 14 15 11 H 0.000000 12 H 1.730824 0.000000 13 C 2.962857 3.920399 0.000000 14 H 3.696018 4.464556 1.063285 0.000000 15 C 2.425386 3.909852 1.481482 2.210992 0.000000 16 C 3.358119 4.520235 2.310356 3.306570 2.288890 17 O 2.660118 4.200401 2.308359 3.279101 1.395479 18 O 2.687794 4.218379 2.435953 2.813554 1.191169 19 O 4.216427 5.278436 3.476033 4.443250 3.415937 20 C 3.829007 3.417476 3.059931 3.370374 4.190567 21 H 4.896813 4.438007 3.770463 3.916436 5.047198 22 C 3.371730 2.922041 2.728383 2.769114 3.789777 23 H 4.266831 3.766879 3.294187 2.977657 4.457188 16 17 18 19 20 16 C 0.000000 17 O 1.395472 0.000000 18 O 3.415939 2.266833 0.000000 19 O 1.191166 2.266826 4.478046 0.000000 20 C 3.789672 4.447833 5.108803 4.454311 0.000000 21 H 4.456991 5.289491 6.000328 5.002952 1.073110 22 C 4.190598 4.447929 4.454438 5.108828 1.397606 23 H 5.047191 5.289625 5.003237 6.000278 2.139194 21 22 23 21 H 0.000000 22 C 2.139197 0.000000 23 H 2.450327 1.073110 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373390 1.362749 0.106931 2 6 0 1.372957 -1.362953 0.107381 3 6 0 -0.386027 -0.686605 -1.142070 4 1 0 -0.075523 -1.320605 -1.937177 5 1 0 1.243089 -2.422882 -0.006470 6 1 0 1.243852 2.422678 -0.007269 7 6 0 0.941044 -0.779267 1.441363 8 1 0 -0.010973 -1.177498 1.755690 9 1 0 1.669223 -1.123542 2.167742 10 6 0 0.941363 0.779647 1.441126 11 1 0 -0.010461 1.178386 1.755387 12 1 0 1.669739 1.123851 2.167339 13 6 0 -0.385898 0.686521 -1.142136 14 1 0 -0.075342 1.320393 -1.937332 15 6 0 -1.438014 1.144530 -0.205083 16 6 0 -1.438252 -1.144360 -0.205028 17 8 0 -1.967690 0.000151 0.392579 18 8 0 -1.817400 2.239155 0.071946 19 8 0 -1.817884 -2.238891 0.072027 20 6 0 2.298289 -0.699178 -0.654121 21 1 0 2.852847 -1.225755 -1.406946 22 6 0 2.298503 0.698429 -0.654362 23 1 0 2.853209 1.224572 -1.407382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024612 0.9006141 0.6863917 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2610252789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.603590967 A.U. after 11 cycles Convg = 0.3026D-08 -V/T = 2.0019 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 -0.000028202 0.000029693 0.000062263 2 6 -0.000024831 -0.000025281 0.000061678 3 6 0.000012261 -0.000152337 -0.000034475 4 1 0.000030975 0.000012022 -0.000015778 5 1 0.000000614 0.000055272 -0.000016306 6 1 0.000000642 -0.000057048 -0.000016666 7 6 -0.000100047 -0.000132869 -0.000105235 8 1 0.000126180 0.000051531 0.000059837 9 1 -0.000047226 0.000057133 0.000087039 10 6 -0.000101281 0.000131196 -0.000106497 11 1 0.000128433 -0.000050654 0.000063018 12 1 -0.000047925 -0.000056874 0.000087743 13 6 0.000017302 0.000151266 -0.000037102 14 1 0.000032205 -0.000009476 -0.000013441 15 6 0.000022065 -0.000065427 -0.000030359 16 6 0.000022103 0.000062319 -0.000030591 17 8 -0.000038431 -0.000004223 -0.000009204 18 8 -0.000031353 0.000000240 0.000004845 19 8 -0.000031005 0.000005337 0.000005777 20 6 0.000039166 0.000078091 0.000015805 21 1 -0.000010871 0.000017919 -0.000023742 22 6 0.000040291 -0.000079680 0.000014944 23 1 -0.000011064 -0.000018150 -0.000023553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152337 RMS 0.000060309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110350 RMS 0.000014108 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02513 0.00022 0.00086 0.00244 0.00245 Eigenvalues --- 0.00359 0.00411 0.00433 0.00756 0.00836 Eigenvalues --- 0.00864 0.00986 0.00989 0.01111 0.01264 Eigenvalues --- 0.01297 0.01396 0.01559 0.01683 0.01705 Eigenvalues --- 0.01894 0.02052 0.02083 0.02150 0.02284 Eigenvalues --- 0.02669 0.02954 0.03168 0.03475 0.03560 Eigenvalues --- 0.04110 0.04290 0.04481 0.05026 0.06327 Eigenvalues --- 0.06489 0.07067 0.07391 0.09228 0.09417 Eigenvalues --- 0.10301 0.11727 0.13040 0.16673 0.17173 Eigenvalues --- 0.19103 0.20173 0.20670 0.23220 0.23500 Eigenvalues --- 0.23587 0.25491 0.26571 0.26836 0.27593 Eigenvalues --- 0.28645 0.29358 0.31007 0.33928 0.34198 Eigenvalues --- 0.43535 0.65699 0.67905 Eigenvectors required to have negative eigenvalues: R7 R3 R14 R20 R11 1 -0.31597 -0.31593 -0.21956 -0.21951 -0.17712 R5 R8 R4 R15 R29 1 -0.17709 -0.15943 -0.15940 -0.15089 -0.15087 RFO step: Lambda0=1.298332445D-07 Lambda=-7.56303217D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024377 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02939 0.00003 0.00000 0.00017 0.00017 2.02955 R2 2.87010 0.00001 0.00000 0.00002 0.00002 2.87012 R3 4.27285 0.00002 0.00000 -0.00046 -0.00046 4.27239 R4 4.73550 0.00002 0.00000 0.00128 0.00128 4.73678 R5 5.36128 0.00001 0.00000 -0.00161 -0.00161 5.35968 R6 2.58880 -0.00002 0.00000 0.00019 0.00019 2.58899 R7 4.27287 0.00002 0.00000 -0.00048 -0.00048 4.27239 R8 4.73568 0.00002 0.00000 0.00120 0.00120 4.73687 R9 2.02939 0.00003 0.00000 0.00017 0.00017 2.02956 R10 2.87011 0.00001 0.00000 0.00001 0.00001 2.87012 R11 5.36106 0.00001 0.00000 -0.00149 -0.00149 5.35957 R12 2.58880 -0.00001 0.00000 0.00019 0.00019 2.58899 R13 2.00931 0.00000 0.00000 0.00009 0.00009 2.00940 R14 4.98482 0.00003 0.00000 -0.00034 -0.00034 4.98448 R15 5.49122 0.00003 0.00000 0.00093 0.00093 5.49214 R16 2.59483 -0.00003 0.00000 -0.00009 -0.00009 2.59474 R17 2.79958 0.00001 0.00000 -0.00006 -0.00006 2.79952 R18 5.15580 -0.00001 0.00000 -0.00079 -0.00079 5.15501 R19 5.23266 0.00000 0.00000 0.00091 0.00091 5.23357 R20 4.98481 0.00003 0.00000 -0.00033 -0.00033 4.98448 R21 2.03856 0.00011 0.00000 0.00054 0.00054 2.03910 R22 2.04963 0.00011 0.00000 0.00037 0.00037 2.05000 R23 2.94592 0.00000 0.00000 -0.00012 -0.00012 2.94580 R24 4.58337 0.00001 0.00000 0.00090 0.00090 4.58427 R25 5.02599 0.00000 0.00000 0.00003 0.00003 5.02601 R26 5.07989 -0.00002 0.00000 -0.00025 -0.00025 5.07963 R27 2.03856 0.00011 0.00000 0.00054 0.00054 2.03910 R28 2.04963 0.00011 0.00000 0.00037 0.00037 2.05000 R29 5.49112 0.00003 0.00000 0.00097 0.00097 5.49209 R30 4.58332 0.00001 0.00000 0.00092 0.00092 4.58424 R31 5.02689 -0.00001 0.00000 -0.00048 -0.00048 5.02641 R32 5.07919 -0.00002 0.00000 0.00014 0.00014 5.07933 R33 2.00932 0.00000 0.00000 0.00009 0.00009 2.00940 R34 2.79960 0.00001 0.00000 -0.00007 -0.00007 2.79952 R35 5.15590 -0.00001 0.00000 -0.00085 -0.00085 5.15505 R36 5.23287 0.00000 0.00000 0.00078 0.00078 5.23364 R37 2.63707 0.00001 0.00000 0.00008 0.00008 2.63715 R38 2.25098 0.00000 0.00000 -0.00005 -0.00005 2.25093 R39 2.63706 0.00001 0.00000 0.00008 0.00008 2.63714 R40 2.25098 0.00000 0.00000 -0.00004 -0.00004 2.25093 R41 2.02788 0.00003 0.00000 0.00008 0.00008 2.02796 R42 2.64109 0.00005 0.00000 0.00004 0.00004 2.64113 R43 2.02788 0.00003 0.00000 0.00008 0.00008 2.02796 A1 2.02421 0.00001 0.00000 0.00008 0.00008 2.02428 A2 1.43053 0.00000 0.00000 0.00002 0.00002 1.43055 A3 1.51546 0.00000 0.00000 -0.00008 -0.00008 1.51538 A4 2.09553 -0.00001 0.00000 -0.00005 -0.00005 2.09548 A5 2.14800 0.00000 0.00000 0.00051 0.00051 2.14851 A6 1.35431 0.00001 0.00000 0.00053 0.00053 1.35483 A7 2.08758 -0.00001 0.00000 -0.00017 -0.00017 2.08741 A8 0.84476 -0.00001 0.00000 0.00004 0.00004 0.84480 A9 2.17824 -0.00001 0.00000 -0.00005 -0.00005 2.17820 A10 1.43063 0.00000 0.00000 -0.00003 -0.00003 1.43059 A11 2.14804 0.00000 0.00000 0.00049 0.00049 2.14853 A12 0.84477 0.00000 0.00000 0.00004 0.00004 0.84481 A13 2.02420 0.00001 0.00000 0.00008 0.00008 2.02428 A14 1.51531 0.00000 0.00000 0.00000 0.00000 1.51531 A15 2.09552 -0.00001 0.00000 -0.00005 -0.00005 2.09548 A16 1.35442 0.00001 0.00000 0.00046 0.00046 1.35489 A17 2.08760 -0.00001 0.00000 -0.00018 -0.00018 2.08742 A18 2.17825 -0.00001 0.00000 -0.00005 -0.00005 2.17820 A19 1.87452 0.00001 0.00000 0.00005 0.00005 1.87457 A20 1.31718 -0.00001 0.00000 0.00069 0.00069 1.31787 A21 2.10882 0.00000 0.00000 0.00071 0.00071 2.10953 A22 2.20956 0.00001 0.00000 -0.00008 -0.00008 2.20949 A23 2.08996 -0.00002 0.00000 -0.00025 -0.00025 2.08971 A24 0.81512 0.00000 0.00000 -0.00003 -0.00003 0.81510 A25 2.28919 0.00001 0.00000 0.00011 0.00011 2.28931 A26 1.53376 -0.00001 0.00000 -0.00041 -0.00041 1.53335 A27 0.81254 0.00000 0.00000 0.00015 0.00015 0.81270 A28 1.60269 0.00000 0.00000 0.00003 0.00003 1.60272 A29 1.32037 0.00000 0.00000 -0.00030 -0.00030 1.32007 A30 0.91666 -0.00001 0.00000 -0.00005 -0.00005 0.91661 A31 1.88503 0.00001 0.00000 0.00005 0.00005 1.88507 A32 1.57532 0.00001 0.00000 -0.00001 -0.00001 1.57531 A33 2.19475 -0.00001 0.00000 -0.00034 -0.00034 2.19442 A34 1.94445 -0.00001 0.00000 0.00000 0.00000 1.94445 A35 1.84971 0.00001 0.00000 0.00006 0.00006 1.84976 A36 1.96505 0.00001 0.00000 0.00001 0.00001 1.96506 A37 1.43819 0.00000 0.00000 0.00049 0.00049 1.43868 A38 2.71927 0.00000 0.00000 -0.00036 -0.00036 2.71890 A39 1.53886 0.00000 0.00000 -0.00001 -0.00001 1.53885 A40 1.85477 0.00000 0.00000 -0.00027 -0.00027 1.85450 A41 1.94914 0.00000 0.00000 -0.00002 -0.00002 1.94912 A42 1.89376 0.00000 0.00000 0.00022 0.00022 1.89398 A43 1.85327 -0.00002 0.00000 -0.00072 -0.00072 1.85255 A44 1.91397 -0.00002 0.00000 -0.00065 -0.00065 1.91332 A45 2.16092 -0.00002 0.00000 -0.00069 -0.00069 2.16022 A46 0.87539 0.00001 0.00000 0.00005 0.00005 0.87544 A47 1.96505 0.00000 0.00000 0.00001 0.00001 1.96506 A48 1.94441 -0.00001 0.00000 0.00002 0.00002 1.94443 A49 1.84971 0.00001 0.00000 0.00006 0.00006 1.84977 A50 1.94916 0.00000 0.00000 -0.00003 -0.00003 1.94913 A51 1.89377 0.00000 0.00000 0.00022 0.00022 1.89399 A52 1.53878 0.00000 0.00000 0.00003 0.00003 1.53881 A53 1.85477 0.00000 0.00000 -0.00027 -0.00027 1.85450 A54 1.43822 0.00000 0.00000 0.00047 0.00047 1.43869 A55 2.71931 0.00000 0.00000 -0.00038 -0.00038 2.71892 A56 1.85323 -0.00002 0.00000 -0.00070 -0.00070 1.85253 A57 1.91371 -0.00002 0.00000 -0.00050 -0.00050 1.91320 A58 2.16107 -0.00002 0.00000 -0.00078 -0.00078 2.16029 A59 0.87538 0.00001 0.00000 0.00006 0.00006 0.87543 A60 1.87456 0.00001 0.00000 0.00003 0.00003 1.87459 A61 2.28923 0.00001 0.00000 0.00009 0.00009 2.28933 A62 1.60285 0.00000 0.00000 -0.00005 -0.00005 1.60280 A63 2.20957 0.00001 0.00000 -0.00008 -0.00008 2.20949 A64 1.88500 0.00001 0.00000 0.00006 0.00006 1.88506 A65 1.57525 0.00001 0.00000 0.00003 0.00003 1.57528 A66 0.81513 0.00000 0.00000 -0.00003 -0.00003 0.81510 A67 1.31701 -0.00001 0.00000 0.00077 0.00077 1.31779 A68 1.53396 -0.00001 0.00000 -0.00052 -0.00052 1.53344 A69 0.81253 0.00000 0.00000 0.00016 0.00016 0.81269 A70 2.10871 0.00000 0.00000 0.00076 0.00076 2.10947 A71 1.32036 0.00000 0.00000 -0.00029 -0.00029 1.32007 A72 0.91666 -0.00001 0.00000 -0.00005 -0.00005 0.91661 A73 2.08996 -0.00002 0.00000 -0.00026 -0.00025 2.08971 A74 2.19482 -0.00001 0.00000 -0.00037 -0.00037 2.19445 A75 0.83222 0.00002 0.00000 0.00025 0.00025 0.83248 A76 1.97372 0.00000 0.00000 -0.00031 -0.00031 1.97341 A77 1.79195 0.00000 0.00000 -0.00027 -0.00027 1.79168 A78 1.66853 0.00002 0.00000 0.00053 0.00053 1.66906 A79 1.86181 -0.00001 0.00000 -0.00008 -0.00008 1.86173 A80 2.28815 0.00000 0.00000 0.00000 0.00000 2.28815 A81 2.13306 0.00001 0.00000 0.00008 0.00008 2.13313 A82 0.83226 0.00002 0.00000 0.00023 0.00023 0.83249 A83 1.97359 0.00000 0.00000 -0.00024 -0.00024 1.97335 A84 1.79200 -0.00001 0.00000 -0.00030 -0.00030 1.79170 A85 1.66853 0.00002 0.00000 0.00053 0.00053 1.66907 A86 1.86181 -0.00001 0.00000 -0.00008 -0.00008 1.86173 A87 2.28816 0.00000 0.00000 0.00000 0.00000 2.28815 A88 2.13306 0.00001 0.00000 0.00007 0.00007 2.13313 A89 0.91756 0.00002 0.00000 0.00008 0.00008 0.91765 A90 1.87902 0.00002 0.00000 0.00051 0.00051 1.87953 A91 1.87918 0.00002 0.00000 0.00042 0.00042 1.87960 A92 1.92321 0.00000 0.00000 0.00002 0.00002 1.92323 A93 2.09585 0.00000 0.00000 -0.00002 -0.00002 2.09583 A94 2.07685 0.00000 0.00000 -0.00006 -0.00006 2.07679 A95 1.96626 0.00000 0.00000 -0.00027 -0.00027 1.96599 A96 1.56631 -0.00001 0.00000 -0.00001 -0.00001 1.56630 A97 1.57863 0.00000 0.00000 -0.00027 -0.00027 1.57835 A98 1.79720 -0.00001 0.00000 -0.00004 -0.00004 1.79716 A99 2.08346 0.00000 0.00000 0.00004 0.00004 2.08350 A100 2.07685 0.00000 0.00000 -0.00006 -0.00006 2.07679 A101 2.09586 0.00000 0.00000 -0.00002 -0.00002 2.09584 A102 1.56631 -0.00001 0.00000 -0.00001 -0.00001 1.56630 A103 1.96630 0.00000 0.00000 -0.00029 -0.00029 1.96601 A104 1.79728 -0.00001 0.00000 -0.00009 -0.00009 1.79720 A105 1.57869 0.00000 0.00000 -0.00030 -0.00030 1.57838 A106 2.08346 0.00000 0.00000 0.00004 0.00004 2.08350 D1 2.97659 -0.00001 0.00000 0.00002 0.00002 2.97661 D2 0.77121 0.00000 0.00000 0.00004 0.00004 0.77126 D3 -1.23888 0.00000 0.00000 0.00033 0.00033 -1.23855 D4 1.27369 -0.00001 0.00000 -0.00035 -0.00035 1.27334 D5 -0.93168 -0.00001 0.00000 -0.00033 -0.00033 -0.93201 D6 -2.94178 0.00000 0.00000 -0.00005 -0.00005 -2.94182 D7 1.57679 0.00000 0.00000 -0.00014 -0.00014 1.57665 D8 -0.62859 0.00000 0.00000 -0.00012 -0.00012 -0.62871 D9 -2.63868 0.00000 0.00000 0.00016 0.00016 -2.63852 D10 -0.57303 0.00000 0.00000 -0.00035 -0.00035 -0.57338 D11 -2.77840 0.00000 0.00000 -0.00033 -0.00033 -2.77874 D12 1.49469 0.00000 0.00000 -0.00005 -0.00005 1.49464 D13 -1.71478 0.00000 0.00000 -0.00001 -0.00001 -1.71479 D14 -2.70111 -0.00001 0.00000 0.00024 0.00024 -2.70087 D15 -0.36910 0.00000 0.00000 -0.00010 -0.00010 -0.36919 D16 0.33555 0.00001 0.00000 0.00000 0.00000 0.33555 D17 -0.65078 0.00001 0.00000 0.00025 0.00025 -0.65053 D18 1.68124 0.00001 0.00000 -0.00009 -0.00009 1.68115 D19 3.13610 0.00001 0.00000 -0.00010 -0.00010 3.13600 D20 2.14977 0.00000 0.00000 0.00015 0.00015 2.14992 D21 -1.80140 0.00000 0.00000 -0.00019 -0.00019 -1.80159 D22 2.38799 0.00002 0.00000 0.00014 0.00014 2.38812 D23 1.40166 0.00001 0.00000 0.00039 0.00039 1.40205 D24 -2.54951 0.00001 0.00000 0.00005 0.00005 -2.54946 D25 -2.95715 0.00001 0.00000 0.00003 0.00003 -2.95712 D26 -0.06468 0.00001 0.00000 -0.00015 -0.00015 -0.06483 D27 0.60926 0.00000 0.00000 0.00040 0.00040 0.60966 D28 -2.78146 0.00000 0.00000 0.00022 0.00022 -2.78124 D29 -1.05582 -0.00001 0.00000 -0.00017 -0.00017 -1.05599 D30 1.83665 -0.00001 0.00000 -0.00035 -0.00035 1.83630 D31 0.93171 0.00001 0.00000 0.00032 0.00032 0.93203 D32 2.94182 0.00000 0.00000 0.00003 0.00003 2.94185 D33 -1.27366 0.00001 0.00000 0.00034 0.00034 -1.27332 D34 -0.77132 0.00000 0.00000 0.00002 0.00002 -0.77131 D35 1.23878 0.00000 0.00000 -0.00027 -0.00027 1.23852 D36 -2.97670 0.00001 0.00000 0.00004 0.00004 -2.97666 D37 0.62837 0.00000 0.00000 0.00024 0.00024 0.62861 D38 2.63848 0.00000 0.00000 -0.00004 -0.00004 2.63843 D39 -1.57701 0.00000 0.00000 0.00027 0.00027 -1.57674 D40 2.77826 0.00000 0.00000 0.00042 0.00042 2.77868 D41 -1.49482 0.00000 0.00000 0.00013 0.00013 -1.49469 D42 0.57289 0.00000 0.00000 0.00044 0.00044 0.57333 D43 -3.13571 -0.00001 0.00000 -0.00011 -0.00011 -3.13582 D44 -2.14986 0.00000 0.00000 -0.00010 -0.00010 -2.14995 D45 1.80137 0.00000 0.00000 0.00022 0.00022 1.80158 D46 1.71493 0.00000 0.00000 -0.00007 -0.00007 1.71486 D47 2.70078 0.00001 0.00000 -0.00006 -0.00006 2.70072 D48 0.36881 0.00000 0.00000 0.00026 0.00026 0.36907 D49 -0.33543 -0.00001 0.00000 -0.00007 -0.00007 -0.33550 D50 0.65042 -0.00001 0.00000 -0.00005 -0.00005 0.65037 D51 -1.68154 -0.00001 0.00000 0.00026 0.00026 -1.68128 D52 -2.38796 -0.00002 0.00000 -0.00015 -0.00015 -2.38811 D53 -1.40211 -0.00001 0.00000 -0.00014 -0.00014 -1.40225 D54 2.54911 -0.00001 0.00000 0.00018 0.00018 2.54929 D55 0.06467 -0.00001 0.00000 0.00016 0.00016 0.06483 D56 2.95713 -0.00001 0.00000 -0.00002 -0.00002 2.95711 D57 2.78148 0.00000 0.00000 -0.00023 -0.00023 2.78125 D58 -0.60924 0.00000 0.00000 -0.00041 -0.00041 -0.60965 D59 -1.83645 0.00001 0.00000 0.00024 0.00024 -1.83621 D60 1.05602 0.00001 0.00000 0.00006 0.00006 1.05608 D61 0.49996 0.00000 0.00000 0.00010 0.00010 0.50006 D62 -1.96033 0.00001 0.00000 0.00041 0.00041 -1.95991 D63 0.01412 0.00000 0.00000 0.00059 0.00059 0.01470 D64 2.36540 0.00001 0.00000 0.00047 0.00047 2.36587 D65 -1.69020 0.00001 0.00000 0.00024 0.00024 -1.68996 D66 0.28424 0.00000 0.00000 0.00042 0.00042 0.28466 D67 2.63552 0.00001 0.00000 0.00030 0.00030 2.63582 D68 1.95732 0.00000 0.00000 0.00002 0.00002 1.95734 D69 -2.35143 -0.00001 0.00000 0.00019 0.00019 -2.35123 D70 -0.00015 0.00000 0.00000 0.00008 0.00008 -0.00006 D71 0.07024 -0.00001 0.00000 -0.00004 -0.00004 0.07020 D72 2.04468 -0.00001 0.00000 0.00014 0.00014 2.04482 D73 -1.88723 -0.00001 0.00000 0.00003 0.00003 -1.88720 D74 -2.77383 0.00001 0.00000 -0.00002 -0.00002 -2.77385 D75 -0.79939 0.00000 0.00000 0.00015 0.00015 -0.79923 D76 1.55189 0.00001 0.00000 0.00004 0.00004 1.55193 D77 0.00017 0.00000 0.00000 -0.00009 -0.00009 0.00008 D78 0.00924 0.00000 0.00000 -0.00016 -0.00016 0.00908 D79 -0.47859 0.00000 0.00000 0.00014 0.00014 -0.47844 D80 1.81612 0.00001 0.00000 0.00112 0.00112 1.81724 D81 -1.79639 0.00000 0.00000 0.00046 0.00046 -1.79593 D82 0.43785 0.00000 0.00000 0.00010 0.00010 0.43795 D83 -1.81586 -0.00001 0.00000 -0.00127 -0.00127 -1.81714 D84 -1.80679 -0.00001 0.00000 -0.00134 -0.00134 -1.80813 D85 -2.29462 0.00000 0.00000 -0.00104 -0.00104 -2.29566 D86 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D87 2.67076 -0.00001 0.00000 -0.00072 -0.00072 2.67005 D88 -1.37818 -0.00001 0.00000 -0.00108 -0.00108 -1.37927 D89 -0.00875 0.00000 0.00000 -0.00011 -0.00011 -0.00886 D90 0.00032 0.00000 0.00000 -0.00018 -0.00018 0.00015 D91 -0.48751 0.00000 0.00000 0.00013 0.00013 -0.48738 D92 1.80720 0.00001 0.00000 0.00111 0.00111 1.80831 D93 -1.80531 0.00000 0.00000 0.00045 0.00045 -1.80486 D94 0.42893 0.00000 0.00000 0.00009 0.00009 0.42901 D95 0.47883 0.00000 0.00000 -0.00028 -0.00028 0.47855 D96 0.48791 0.00000 0.00000 -0.00035 -0.00035 0.48756 D97 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00003 D98 2.29478 0.00000 0.00000 0.00094 0.00094 2.29572 D99 -1.31773 0.00000 0.00000 0.00028 0.00028 -1.31745 D100 0.91651 -0.00001 0.00000 -0.00009 -0.00009 0.91642 D101 1.79660 0.00000 0.00000 -0.00058 -0.00058 1.79602 D102 1.80567 0.00000 0.00000 -0.00065 -0.00065 1.80502 D103 1.31784 0.00001 0.00000 -0.00035 -0.00035 1.31750 D104 -2.67064 0.00001 0.00000 0.00063 0.00063 -2.67001 D105 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D106 2.23428 0.00000 0.00000 -0.00039 -0.00039 2.23389 D107 -0.43761 0.00000 0.00000 -0.00023 -0.00023 -0.43784 D108 -0.42854 0.00000 0.00000 -0.00030 -0.00030 -0.42883 D109 -0.91637 0.00001 0.00000 0.00001 0.00001 -0.91636 D110 1.37834 0.00001 0.00000 0.00099 0.00099 1.37933 D111 -2.23417 0.00000 0.00000 0.00033 0.00033 -2.23384 D112 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D113 2.02113 0.00000 0.00000 0.00067 0.00067 2.02180 D114 -2.77920 0.00000 0.00000 0.00048 0.00048 -2.77872 D115 0.38212 0.00000 0.00000 0.00089 0.00089 0.38300 D116 0.76589 0.00001 0.00000 0.00006 0.00006 0.76595 D117 2.24875 0.00001 0.00000 -0.00013 -0.00013 2.24862 D118 -0.87311 0.00001 0.00000 0.00027 0.00027 -0.87285 D119 -0.03109 0.00000 0.00000 0.00001 0.00001 -0.03108 D120 1.45176 0.00000 0.00000 -0.00018 -0.00018 1.45159 D121 -1.67010 0.00000 0.00000 0.00022 0.00022 -1.66988 D122 -1.55335 0.00000 0.00000 0.00009 0.00009 -1.55326 D123 -0.07049 0.00000 0.00000 -0.00010 -0.00010 -0.07059 D124 3.09083 0.00000 0.00000 0.00030 0.00030 3.09113 D125 0.25964 0.00001 0.00000 -0.00006 -0.00006 0.25958 D126 1.74249 0.00001 0.00000 -0.00025 -0.00025 1.74225 D127 -1.37937 0.00001 0.00000 0.00016 0.00016 -1.37921 D128 1.45828 0.00000 0.00000 0.00012 0.00012 1.45840 D129 -2.69591 -0.00001 0.00000 0.00008 0.00008 -2.69582 D130 2.54654 0.00001 0.00000 0.00005 0.00005 2.54659 D131 -1.60765 0.00000 0.00000 0.00002 0.00002 -1.60763 D132 -2.12913 0.00000 0.00000 0.00011 0.00011 -2.12902 D133 -0.00013 0.00000 0.00000 0.00007 0.00007 -0.00006 D134 2.18902 -0.00001 0.00000 0.00015 0.00015 2.18918 D135 -1.96517 -0.00002 0.00000 0.00012 0.00012 -1.96505 D136 -0.77434 0.00000 0.00000 0.00024 0.00024 -0.77410 D137 -1.34815 0.00000 0.00000 0.00039 0.00039 -1.34777 D138 -0.39554 0.00000 0.00000 0.00010 0.00010 -0.39544 D139 -0.04326 0.00000 0.00000 0.00004 0.00004 -0.04321 D140 -0.61707 0.00001 0.00000 0.00019 0.00019 -0.61688 D141 0.33554 0.00000 0.00000 -0.00010 -0.00010 0.33545 D142 -2.78132 0.00000 0.00000 0.00032 0.00032 -2.78099 D143 2.92805 0.00000 0.00000 0.00047 0.00047 2.92852 D144 -2.40252 0.00000 0.00000 0.00018 0.00018 -2.40233 D145 1.43974 0.00000 0.00000 0.00023 0.00023 1.43998 D146 0.86593 0.00000 0.00000 0.00038 0.00038 0.86631 D147 1.81854 0.00000 0.00000 0.00009 0.00009 1.81864 D148 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00004 D149 2.20291 -0.00001 0.00000 -0.00005 -0.00005 2.20286 D150 -2.04160 -0.00001 0.00000 -0.00027 -0.00027 -2.04187 D151 0.78780 -0.00001 0.00000 -0.00058 -0.00058 0.78722 D152 -0.78764 0.00001 0.00000 0.00048 0.00048 -0.78716 D153 1.41518 0.00000 0.00000 0.00049 0.00049 1.41567 D154 -2.82933 0.00000 0.00000 0.00027 0.00027 -2.82907 D155 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D156 -2.20276 0.00001 0.00000 -0.00004 -0.00004 -2.20280 D157 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00002 D158 2.03873 0.00000 0.00000 -0.00026 -0.00026 2.03847 D159 -1.41505 0.00000 0.00000 -0.00056 -0.00056 -1.41562 D160 2.04178 0.00001 0.00000 0.00016 0.00016 2.04194 D161 -2.03859 0.00000 0.00000 0.00017 0.00017 -2.03842 D162 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D163 2.82949 0.00000 0.00000 -0.00036 -0.00036 2.82913 D164 0.49079 -0.00001 0.00000 -0.00009 -0.00009 0.49069 D165 0.08458 -0.00001 0.00000 -0.00006 -0.00006 0.08452 D166 -0.90985 -0.00001 0.00000 -0.00050 -0.00050 -0.91035 D167 -0.27098 0.00000 0.00000 -0.00023 -0.00023 -0.27121 D168 -2.97160 0.00000 0.00000 -0.00009 -0.00009 -2.97168 D169 -2.33273 0.00001 0.00000 0.00018 0.00018 -2.33255 D170 0.77465 0.00000 0.00000 -0.00041 -0.00041 0.77424 D171 1.34837 -0.00001 0.00000 -0.00050 -0.00050 1.34787 D172 0.39593 0.00000 0.00000 -0.00032 -0.00032 0.39562 D173 -1.43942 0.00000 0.00000 -0.00041 -0.00041 -1.43983 D174 -0.86570 0.00000 0.00000 -0.00051 -0.00051 -0.86621 D175 -1.81814 0.00000 0.00000 -0.00032 -0.00032 -1.81846 D176 2.78161 0.00000 0.00000 -0.00049 -0.00049 2.78113 D177 -2.92785 0.00000 0.00000 -0.00058 -0.00058 -2.92843 D178 2.40290 0.00000 0.00000 -0.00040 -0.00040 2.40250 D179 0.04350 0.00000 0.00000 -0.00018 -0.00018 0.04332 D180 0.61722 -0.00001 0.00000 -0.00027 -0.00027 0.61695 D181 -0.33522 0.00000 0.00000 -0.00008 -0.00008 -0.33530 D182 -0.00015 0.00000 0.00000 0.00008 0.00008 -0.00006 D183 -2.63558 -0.00001 0.00000 -0.00027 -0.00027 -2.63584 D184 -2.36576 -0.00001 0.00000 -0.00027 -0.00027 -2.36603 D185 1.88687 0.00001 0.00000 0.00017 0.00017 1.88704 D186 -1.55196 -0.00001 0.00000 0.00000 0.00000 -1.55196 D187 -1.95764 0.00000 0.00000 0.00016 0.00016 -1.95748 D188 1.69011 -0.00001 0.00000 -0.00019 -0.00019 1.68992 D189 1.95992 -0.00001 0.00000 -0.00019 -0.00019 1.95973 D190 -0.07063 0.00001 0.00000 0.00025 0.00025 -0.07038 D191 2.77372 -0.00001 0.00000 0.00008 0.00008 2.77380 D192 2.35101 0.00001 0.00000 0.00006 0.00006 2.35106 D193 -0.28443 0.00000 0.00000 -0.00029 -0.00029 -0.28472 D194 -0.01461 0.00000 0.00000 -0.00029 -0.00029 -0.01491 D195 -2.04517 0.00002 0.00000 0.00015 0.00015 -2.04502 D196 0.79919 0.00000 0.00000 -0.00002 -0.00002 0.79916 D197 -0.49096 0.00001 0.00000 0.00019 0.00019 -0.49077 D198 -0.08505 0.00001 0.00000 0.00032 0.00032 -0.08473 D199 0.90976 0.00001 0.00000 0.00055 0.00055 0.91031 D200 0.27053 0.00000 0.00000 0.00048 0.00048 0.27101 D201 2.97191 0.00000 0.00000 -0.00009 -0.00009 2.97182 D202 2.33268 -0.00001 0.00000 -0.00016 -0.00016 2.33252 D203 -0.50000 0.00000 0.00000 -0.00008 -0.00008 -0.50008 D204 1.55370 0.00000 0.00000 -0.00028 -0.00028 1.55342 D205 0.07042 0.00000 0.00000 0.00015 0.00015 0.07057 D206 -3.09091 0.00000 0.00000 -0.00025 -0.00025 -3.09115 D207 -0.76566 -0.00001 0.00000 -0.00018 -0.00018 -0.76584 D208 -2.24893 -0.00001 0.00000 0.00024 0.00024 -2.24869 D209 0.87292 -0.00001 0.00000 -0.00015 -0.00015 0.87277 D210 0.03127 0.00000 0.00000 -0.00011 -0.00011 0.03116 D211 -1.45201 0.00000 0.00000 0.00032 0.00032 -1.45169 D212 1.66985 0.00000 0.00000 -0.00008 -0.00008 1.66977 D213 -2.02082 0.00000 0.00000 -0.00083 -0.00083 -2.02165 D214 2.77910 0.00000 0.00000 -0.00041 -0.00041 2.77868 D215 -0.38223 0.00000 0.00000 -0.00080 -0.00080 -0.38304 D216 -0.25920 -0.00001 0.00000 -0.00019 -0.00019 -0.25938 D217 -1.74247 -0.00001 0.00000 0.00024 0.00024 -1.74223 D218 1.37939 -0.00001 0.00000 -0.00016 -0.00016 1.37923 D219 -0.00013 0.00000 0.00000 0.00007 0.00007 -0.00006 D220 2.12887 0.00000 0.00000 0.00004 0.00004 2.12890 D221 2.69592 0.00001 0.00000 -0.00009 -0.00009 2.69583 D222 -1.45826 0.00000 0.00000 -0.00013 -0.00013 -1.45839 D223 1.60765 0.00000 0.00000 -0.00002 -0.00002 1.60763 D224 -2.54654 -0.00001 0.00000 -0.00005 -0.00005 -2.54659 D225 1.96483 0.00002 0.00000 0.00007 0.00007 1.96490 D226 -2.18936 0.00001 0.00000 0.00003 0.00003 -2.18932 D227 0.11954 0.00001 0.00000 -0.00002 -0.00002 0.11952 D228 -1.08762 0.00000 0.00000 -0.00052 -0.00052 -1.08814 D229 1.08990 0.00001 0.00000 0.00029 0.00029 1.09018 D230 -0.11726 0.00000 0.00000 -0.00021 -0.00021 -0.11748 D231 -2.03412 0.00001 0.00000 0.00064 0.00064 -2.03348 D232 3.04191 0.00000 0.00000 0.00014 0.00014 3.04204 D233 -0.11914 -0.00001 0.00000 -0.00020 -0.00020 -0.11935 D234 1.08772 0.00000 0.00000 0.00047 0.00047 1.08818 D235 -1.08957 -0.00001 0.00000 -0.00047 -0.00047 -1.09004 D236 0.11729 0.00000 0.00000 0.00020 0.00020 0.11749 D237 2.03445 -0.00001 0.00000 -0.00083 -0.00083 2.03362 D238 -3.04188 0.00000 0.00000 -0.00016 -0.00016 -3.04204 D239 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D240 -0.86831 -0.00001 0.00000 -0.00017 -0.00017 -0.86847 D241 -1.18400 -0.00001 0.00000 -0.00023 -0.00023 -1.18422 D242 -2.89424 0.00000 0.00000 0.00017 0.00017 -2.89407 D243 0.86839 0.00001 0.00000 0.00012 0.00012 0.86851 D244 0.00007 0.00000 0.00000 -0.00004 -0.00004 0.00003 D245 -0.31562 0.00000 0.00000 -0.00010 -0.00010 -0.31572 D246 -2.02587 0.00001 0.00000 0.00030 0.00030 -2.02556 D247 1.18416 0.00001 0.00000 0.00014 0.00014 1.18429 D248 0.31583 0.00000 0.00000 -0.00001 -0.00002 0.31581 D249 0.00014 0.00000 0.00000 -0.00008 -0.00008 0.00006 D250 -1.71011 0.00001 0.00000 0.00033 0.00033 -1.70978 D251 2.89428 0.00000 0.00000 -0.00020 -0.00020 2.89408 D252 2.02595 -0.00001 0.00000 -0.00035 -0.00035 2.02560 D253 1.71026 -0.00001 0.00000 -0.00041 -0.00041 1.70985 D254 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001469 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-3.132365D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.0739 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5188 -DE/DX = 0.0 ! ! R3 R(1,13) 2.2611 -DE/DX = 0.0 ! ! R4 R(1,14) 2.5059 -DE/DX = 0.0 ! ! R5 R(1,15) 2.8371 -DE/DX = 0.0 ! ! R6 R(1,22) 1.3699 -DE/DX = 0.0 ! ! R7 R(2,3) 2.2611 -DE/DX = 0.0 ! ! R8 R(2,4) 2.506 -DE/DX = 0.0 ! ! R9 R(2,5) 1.0739 -DE/DX = 0.0 ! ! R10 R(2,7) 1.5188 -DE/DX = 0.0 ! ! R11 R(2,16) 2.8369 -DE/DX = 0.0 ! ! R12 R(2,20) 1.3699 -DE/DX = 0.0 ! ! R13 R(3,4) 1.0633 -DE/DX = 0.0 ! ! R14 R(3,5) 2.6379 -DE/DX = 0.0 ! ! R15 R(3,7) 2.9058 -DE/DX = 0.0 ! ! R16 R(3,13) 1.3731 -DE/DX = 0.0 ! ! R17 R(3,16) 1.4815 -DE/DX = 0.0 ! ! R18 R(3,20) 2.7283 -DE/DX = 0.0 ! ! R19 R(4,20) 2.769 -DE/DX = 0.0 ! ! R20 R(6,13) 2.6379 -DE/DX = 0.0 ! ! R21 R(7,8) 1.0788 -DE/DX = 0.0001 ! ! R22 R(7,9) 1.0846 -DE/DX = 0.0001 ! ! R23 R(7,10) 1.5589 -DE/DX = 0.0 ! ! R24 R(8,16) 2.4254 -DE/DX = 0.0 ! ! R25 R(8,17) 2.6596 -DE/DX = 0.0 ! ! R26 R(8,19) 2.6882 -DE/DX = 0.0 ! ! R27 R(10,11) 1.0788 -DE/DX = 0.0001 ! ! R28 R(10,12) 1.0846 -DE/DX = 0.0001 ! ! R29 R(10,13) 2.9058 -DE/DX = 0.0 ! ! R30 R(11,15) 2.4254 -DE/DX = 0.0 ! ! R31 R(11,17) 2.6601 -DE/DX = 0.0 ! ! R32 R(11,18) 2.6878 -DE/DX = 0.0 ! ! R33 R(13,14) 1.0633 -DE/DX = 0.0 ! ! R34 R(13,15) 1.4815 -DE/DX = 0.0 ! ! R35 R(13,22) 2.7284 -DE/DX = 0.0 ! ! R36 R(14,22) 2.7691 -DE/DX = 0.0 ! ! R37 R(15,17) 1.3955 -DE/DX = 0.0 ! ! R38 R(15,18) 1.1912 -DE/DX = 0.0 ! ! R39 R(16,17) 1.3955 -DE/DX = 0.0 ! ! R40 R(16,19) 1.1912 -DE/DX = 0.0 ! ! R41 R(20,21) 1.0731 -DE/DX = 0.0 ! ! R42 R(20,22) 1.3976 -DE/DX = 0.0001 ! ! R43 R(22,23) 1.0731 -DE/DX = 0.0 ! ! A1 A(6,1,10) 115.9784 -DE/DX = 0.0 ! ! A2 A(6,1,14) 81.9636 -DE/DX = 0.0 ! ! A3 A(6,1,15) 86.8293 -DE/DX = 0.0 ! ! A4 A(6,1,22) 120.0648 -DE/DX = 0.0 ! ! A5 A(10,1,14) 123.0714 -DE/DX = 0.0 ! ! A6 A(10,1,15) 77.5962 -DE/DX = 0.0 ! ! A7 A(10,1,22) 119.6095 -DE/DX = 0.0 ! ! A8 A(14,1,15) 48.4012 -DE/DX = 0.0 ! ! A9 A(15,1,22) 124.8041 -DE/DX = 0.0 ! ! A10 A(4,2,5) 81.9688 -DE/DX = 0.0 ! ! A11 A(4,2,7) 123.0736 -DE/DX = 0.0 ! ! A12 A(4,2,16) 48.4017 -DE/DX = 0.0 ! ! A13 A(5,2,7) 115.9783 -DE/DX = 0.0 ! ! A14 A(5,2,16) 86.8208 -DE/DX = 0.0 ! ! A15 A(5,2,20) 120.0647 -DE/DX = 0.0 ! ! A16 A(7,2,16) 77.6027 -DE/DX = 0.0 ! ! A17 A(7,2,20) 119.6106 -DE/DX = 0.0 ! ! A18 A(16,2,20) 124.8047 -DE/DX = 0.0 ! ! A19 A(2,3,13) 107.4021 -DE/DX = 0.0 ! ! A20 A(4,3,5) 75.4691 -DE/DX = 0.0 ! ! A21 A(4,3,7) 120.8266 -DE/DX = 0.0 ! ! A22 A(4,3,13) 126.5986 -DE/DX = 0.0 ! ! A23 A(4,3,16) 119.7458 -DE/DX = 0.0 ! ! A24 A(5,3,7) 46.7032 -DE/DX = 0.0 ! ! A25 A(5,3,13) 131.1611 -DE/DX = 0.0 ! ! A26 A(5,3,16) 87.878 -DE/DX = 0.0 ! ! A27 A(5,3,20) 46.5553 -DE/DX = 0.0 ! ! A28 A(7,3,13) 91.8274 -DE/DX = 0.0 ! ! A29 A(7,3,16) 75.6517 -DE/DX = 0.0 ! ! A30 A(7,3,20) 52.5207 -DE/DX = 0.0 ! ! A31 A(13,3,16) 108.004 -DE/DX = 0.0 ! ! A32 A(13,3,20) 90.2592 -DE/DX = 0.0 ! ! A33 A(16,3,20) 125.7502 -DE/DX = 0.0 ! ! A34 A(2,7,8) 111.4087 -DE/DX = 0.0 ! ! A35 A(2,7,9) 105.9804 -DE/DX = 0.0 ! ! A36 A(2,7,10) 112.5889 -DE/DX = 0.0 ! ! A37 A(3,7,8) 82.4024 -DE/DX = 0.0 ! ! A38 A(3,7,9) 155.8026 -DE/DX = 0.0 ! ! A39 A(3,7,10) 88.1702 -DE/DX = 0.0 ! ! A40 A(8,7,9) 106.2706 -DE/DX = 0.0 ! ! A41 A(8,7,10) 111.6774 -DE/DX = 0.0 ! ! A42 A(9,7,10) 108.5046 -DE/DX = 0.0 ! ! A43 A(7,8,16) 106.1846 -DE/DX = 0.0 ! ! A44 A(7,8,17) 109.6623 -DE/DX = 0.0 ! ! A45 A(7,8,19) 123.8113 -DE/DX = 0.0 ! ! A46 A(17,8,19) 50.1562 -DE/DX = 0.0 ! ! A47 A(1,10,7) 112.5889 -DE/DX = 0.0 ! ! A48 A(1,10,11) 111.4065 -DE/DX = 0.0 ! ! A49 A(1,10,12) 105.9806 -DE/DX = 0.0 ! ! A50 A(7,10,11) 111.6789 -DE/DX = 0.0 ! ! A51 A(7,10,12) 108.505 -DE/DX = 0.0 ! ! A52 A(7,10,13) 88.1658 -DE/DX = 0.0 ! ! A53 A(11,10,12) 106.2708 -DE/DX = 0.0 ! ! A54 A(11,10,13) 82.4038 -DE/DX = 0.0 ! ! A55 A(12,10,13) 155.8049 -DE/DX = 0.0 ! ! A56 A(10,11,15) 106.1824 -DE/DX = 0.0 ! ! A57 A(10,11,17) 109.6473 -DE/DX = 0.0 ! ! A58 A(10,11,18) 123.8202 -DE/DX = 0.0 ! ! A59 A(17,11,18) 50.1554 -DE/DX = 0.0 ! ! A60 A(1,13,3) 107.4046 -DE/DX = 0.0 ! ! A61 A(3,13,6) 131.1634 -DE/DX = 0.0 ! ! A62 A(3,13,10) 91.8366 -DE/DX = 0.0 ! ! A63 A(3,13,14) 126.5989 -DE/DX = 0.0 ! ! A64 A(3,13,15) 108.0025 -DE/DX = 0.0 ! ! A65 A(3,13,22) 90.2549 -DE/DX = 0.0 ! ! A66 A(6,13,10) 46.7037 -DE/DX = 0.0 ! ! A67 A(6,13,14) 75.4594 -DE/DX = 0.0 ! ! A68 A(6,13,15) 87.8894 -DE/DX = 0.0 ! ! A69 A(6,13,22) 46.5548 -DE/DX = 0.0 ! ! A70 A(10,13,14) 120.8203 -DE/DX = 0.0 ! ! A71 A(10,13,15) 75.6508 -DE/DX = 0.0 ! ! A72 A(10,13,22) 52.5205 -DE/DX = 0.0 ! ! A73 A(14,13,15) 119.7459 -DE/DX = 0.0 ! ! A74 A(15,13,22) 125.7537 -DE/DX = 0.0 ! ! A75 A(1,15,11) 47.6829 -DE/DX = 0.0 ! ! A76 A(1,15,17) 113.0857 -DE/DX = 0.0 ! ! A77 A(1,15,18) 102.6713 -DE/DX = 0.0 ! ! A78 A(11,15,13) 95.5998 -DE/DX = 0.0 ! ! A79 A(13,15,17) 106.6741 -DE/DX = 0.0 ! ! A80 A(13,15,18) 131.1013 -DE/DX = 0.0 ! ! A81 A(17,15,18) 122.2151 -DE/DX = 0.0 ! ! A82 A(2,16,8) 47.6851 -DE/DX = 0.0 ! ! A83 A(2,16,17) 113.0784 -DE/DX = 0.0 ! ! A84 A(2,16,19) 102.6738 -DE/DX = 0.0 ! ! A85 A(3,16,8) 95.5999 -DE/DX = 0.0 ! ! A86 A(3,16,17) 106.6736 -DE/DX = 0.0 ! ! A87 A(3,16,19) 131.1017 -DE/DX = 0.0 ! ! A88 A(17,16,19) 122.2152 -DE/DX = 0.0 ! ! A89 A(8,17,11) 52.5725 -DE/DX = 0.0 ! ! A90 A(8,17,15) 107.6599 -DE/DX = 0.0 ! ! A91 A(11,17,16) 107.669 -DE/DX = 0.0 ! ! A92 A(15,17,16) 110.1918 -DE/DX = 0.0 ! ! A93 A(2,20,21) 120.0834 -DE/DX = 0.0 ! ! A94 A(2,20,22) 118.9948 -DE/DX = 0.0 ! ! A95 A(3,20,21) 112.6583 -DE/DX = 0.0 ! ! A96 A(3,20,22) 89.7428 -DE/DX = 0.0 ! ! A97 A(4,20,21) 90.4487 -DE/DX = 0.0 ! ! A98 A(4,20,22) 102.9719 -DE/DX = 0.0 ! ! A99 A(21,20,22) 119.3736 -DE/DX = 0.0 ! ! A100 A(1,22,20) 118.9947 -DE/DX = 0.0 ! ! A101 A(1,22,23) 120.0838 -DE/DX = 0.0 ! ! A102 A(13,22,20) 89.7431 -DE/DX = 0.0 ! ! A103 A(13,22,23) 112.6605 -DE/DX = 0.0 ! ! A104 A(14,22,20) 102.9768 -DE/DX = 0.0 ! ! A105 A(14,22,23) 90.452 -DE/DX = 0.0 ! ! A106 A(20,22,23) 119.3733 -DE/DX = 0.0 ! ! D1 D(6,1,10,7) 170.5461 -DE/DX = 0.0 ! ! D2 D(6,1,10,11) 44.1873 -DE/DX = 0.0 ! ! D3 D(6,1,10,12) -70.9825 -DE/DX = 0.0 ! ! D4 D(14,1,10,7) 72.9773 -DE/DX = 0.0 ! ! D5 D(14,1,10,11) -53.3815 -DE/DX = 0.0 ! ! D6 D(14,1,10,12) -168.5513 -DE/DX = 0.0 ! ! D7 D(15,1,10,7) 90.3435 -DE/DX = 0.0 ! ! D8 D(15,1,10,11) -36.0153 -DE/DX = 0.0 ! ! D9 D(15,1,10,12) -151.1851 -DE/DX = 0.0 ! ! D10 D(22,1,10,7) -32.832 -DE/DX = 0.0 ! ! D11 D(22,1,10,11) -159.1908 -DE/DX = 0.0 ! ! D12 D(22,1,10,12) 85.6394 -DE/DX = 0.0 ! ! D13 D(6,1,15,11) -98.2499 -DE/DX = 0.0 ! ! D14 D(6,1,15,17) -154.7625 -DE/DX = 0.0 ! ! D15 D(6,1,15,18) -21.1477 -DE/DX = 0.0 ! ! D16 D(10,1,15,11) 19.2258 -DE/DX = 0.0 ! ! D17 D(10,1,15,17) -37.2867 -DE/DX = 0.0 ! ! D18 D(10,1,15,18) 96.328 -DE/DX = 0.0 ! ! D19 D(14,1,15,11) 179.6854 -DE/DX = 0.0 ! ! D20 D(14,1,15,17) 123.1729 -DE/DX = 0.0 ! ! D21 D(14,1,15,18) -103.2124 -DE/DX = 0.0 ! ! D22 D(22,1,15,11) 136.8216 -DE/DX = 0.0 ! ! D23 D(22,1,15,17) 80.3091 -DE/DX = 0.0 ! ! D24 D(22,1,15,18) -146.0762 -DE/DX = 0.0 ! ! D25 D(6,1,22,20) -169.4322 -DE/DX = 0.0 ! ! D26 D(6,1,22,23) -3.706 -DE/DX = 0.0 ! ! D27 D(10,1,22,20) 34.9081 -DE/DX = 0.0 ! ! D28 D(10,1,22,23) -159.3657 -DE/DX = 0.0 ! ! D29 D(15,1,22,20) -60.4942 -DE/DX = 0.0 ! ! D30 D(15,1,22,23) 105.232 -DE/DX = 0.0 ! ! D31 D(4,2,7,8) 53.3833 -DE/DX = 0.0 ! ! D32 D(4,2,7,9) 168.554 -DE/DX = 0.0 ! ! D33 D(4,2,7,10) -72.9753 -DE/DX = 0.0 ! ! D34 D(5,2,7,8) -44.1935 -DE/DX = 0.0 ! ! D35 D(5,2,7,9) 70.9771 -DE/DX = 0.0 ! ! D36 D(5,2,7,10) -170.5521 -DE/DX = 0.0 ! ! D37 D(16,2,7,8) 36.0029 -DE/DX = 0.0 ! ! D38 D(16,2,7,9) 151.1735 -DE/DX = 0.0 ! ! D39 D(16,2,7,10) -90.3557 -DE/DX = 0.0 ! ! D40 D(20,2,7,8) 159.1827 -DE/DX = 0.0 ! ! D41 D(20,2,7,9) -85.6467 -DE/DX = 0.0 ! ! D42 D(20,2,7,10) 32.8241 -DE/DX = 0.0 ! ! D43 D(4,2,16,8) -179.6627 -DE/DX = 0.0 ! ! D44 D(4,2,16,17) -123.1777 -DE/DX = 0.0 ! ! D45 D(4,2,16,19) 103.2107 -DE/DX = 0.0 ! ! D46 D(5,2,16,8) 98.2581 -DE/DX = 0.0 ! ! D47 D(5,2,16,17) 154.7431 -DE/DX = 0.0 ! ! D48 D(5,2,16,19) 21.1315 -DE/DX = 0.0 ! ! D49 D(7,2,16,8) -19.2186 -DE/DX = 0.0 ! ! D50 D(7,2,16,17) 37.2664 -DE/DX = 0.0 ! ! D51 D(7,2,16,19) -96.3452 -DE/DX = 0.0 ! ! D52 D(20,2,16,8) -136.8201 -DE/DX = 0.0 ! ! D53 D(20,2,16,17) -80.3351 -DE/DX = 0.0 ! ! D54 D(20,2,16,19) 146.0533 -DE/DX = 0.0 ! ! D55 D(5,2,20,21) 3.7052 -DE/DX = 0.0 ! ! D56 D(5,2,20,22) 169.4312 -DE/DX = 0.0 ! ! D57 D(7,2,20,21) 159.3668 -DE/DX = 0.0 ! ! D58 D(7,2,20,22) -34.9071 -DE/DX = 0.0 ! ! D59 D(16,2,20,21) -105.2208 -DE/DX = 0.0 ! ! D60 D(16,2,20,22) 60.5053 -DE/DX = 0.0 ! ! D61 D(20,3,4,2) 28.6456 -DE/DX = 0.0 ! ! D62 D(4,3,7,8) -112.3184 -DE/DX = 0.0 ! ! D63 D(4,3,7,9) 0.8088 -DE/DX = 0.0 ! ! D64 D(4,3,7,10) 135.5273 -DE/DX = 0.0 ! ! D65 D(5,3,7,8) -96.8415 -DE/DX = 0.0 ! ! D66 D(5,3,7,9) 16.2857 -DE/DX = 0.0 ! ! D67 D(5,3,7,10) 151.0041 -DE/DX = 0.0 ! ! D68 D(13,3,7,8) 112.146 -DE/DX = 0.0 ! ! D69 D(13,3,7,9) -134.7268 -DE/DX = 0.0 ! ! D70 D(13,3,7,10) -0.0083 -DE/DX = 0.0 ! ! D71 D(16,3,7,8) 4.0243 -DE/DX = 0.0 ! ! D72 D(16,3,7,9) 117.1515 -DE/DX = 0.0 ! ! D73 D(16,3,7,10) -108.13 -DE/DX = 0.0 ! ! D74 D(20,3,7,8) -158.9289 -DE/DX = 0.0 ! ! D75 D(20,3,7,9) -45.8017 -DE/DX = 0.0 ! ! D76 D(20,3,7,10) 88.9168 -DE/DX = 0.0 ! ! D77 D(2,3,13,1) 0.0096 -DE/DX = 0.0 ! ! D78 D(2,3,13,6) 0.5295 -DE/DX = 0.0 ! ! D79 D(2,3,13,10) -27.421 -DE/DX = 0.0 ! ! D80 D(2,3,13,14) 104.0558 -DE/DX = 0.0 ! ! D81 D(2,3,13,15) -102.9256 -DE/DX = 0.0 ! ! D82 D(2,3,13,22) 25.0867 -DE/DX = 0.0 ! ! D83 D(4,3,13,1) -104.0413 -DE/DX = 0.0 ! ! D84 D(4,3,13,6) -103.5213 -DE/DX = 0.0 ! ! D85 D(4,3,13,10) -131.4719 -DE/DX = 0.0 ! ! D86 D(4,3,13,14) 0.0049 -DE/DX = 0.0 ! ! D87 D(4,3,13,15) 153.0235 -DE/DX = 0.0 ! ! D88 D(4,3,13,22) -78.9641 -DE/DX = 0.0 ! ! D89 D(5,3,13,1) -0.5016 -DE/DX = 0.0 ! ! D90 D(5,3,13,6) 0.0184 -DE/DX = 0.0 ! ! D91 D(5,3,13,10) -27.9321 -DE/DX = 0.0 ! ! D92 D(5,3,13,14) 103.5447 -DE/DX = 0.0 ! ! D93 D(5,3,13,15) -103.4368 -DE/DX = 0.0 ! ! D94 D(5,3,13,22) 24.5756 -DE/DX = 0.0 ! ! D95 D(7,3,13,1) 27.435 -DE/DX = 0.0 ! ! D96 D(7,3,13,6) 27.955 -DE/DX = 0.0 ! ! D97 D(7,3,13,10) 0.0045 -DE/DX = 0.0 ! ! D98 D(7,3,13,14) 131.4813 -DE/DX = 0.0 ! ! D99 D(7,3,13,15) -75.5002 -DE/DX = 0.0 ! ! D100 D(7,3,13,22) 52.5122 -DE/DX = 0.0 ! ! D101 D(16,3,13,1) 102.9375 -DE/DX = 0.0 ! ! D102 D(16,3,13,6) 103.4575 -DE/DX = 0.0 ! ! D103 D(16,3,13,10) 75.5069 -DE/DX = 0.0 ! ! D104 D(16,3,13,14) -153.0162 -DE/DX = 0.0 ! ! D105 D(16,3,13,15) 0.0023 -DE/DX = 0.0 ! ! D106 D(16,3,13,22) 128.0147 -DE/DX = 0.0 ! ! D107 D(20,3,13,1) -25.0733 -DE/DX = 0.0 ! ! D108 D(20,3,13,6) -24.5533 -DE/DX = 0.0 ! ! D109 D(20,3,13,10) -52.5039 -DE/DX = 0.0 ! ! D110 D(20,3,13,14) 78.973 -DE/DX = 0.0 ! ! D111 D(20,3,13,15) -128.0085 -DE/DX = 0.0 ! ! D112 D(20,3,13,22) 0.0039 -DE/DX = 0.0 ! ! D113 D(4,3,16,8) 115.8019 -DE/DX = 0.0 ! ! D114 D(4,3,16,17) -159.2366 -DE/DX = 0.0 ! ! D115 D(4,3,16,19) 21.8938 -DE/DX = 0.0 ! ! D116 D(5,3,16,8) 43.8824 -DE/DX = 0.0 ! ! D117 D(5,3,16,17) 128.8438 -DE/DX = 0.0 ! ! D118 D(5,3,16,19) -50.0258 -DE/DX = 0.0 ! ! D119 D(7,3,16,8) -1.7815 -DE/DX = 0.0 ! ! D120 D(7,3,16,17) 83.18 -DE/DX = 0.0 ! ! D121 D(7,3,16,19) -95.6897 -DE/DX = 0.0 ! ! D122 D(13,3,16,8) -89.0003 -DE/DX = 0.0 ! ! D123 D(13,3,16,17) -4.0388 -DE/DX = 0.0 ! ! D124 D(13,3,16,19) 177.0915 -DE/DX = 0.0 ! ! D125 D(20,3,16,8) 14.8761 -DE/DX = 0.0 ! ! D126 D(20,3,16,17) 99.8376 -DE/DX = 0.0 ! ! D127 D(20,3,16,19) -79.0321 -DE/DX = 0.0 ! ! D128 D(5,3,20,21) 83.5535 -DE/DX = 0.0 ! ! D129 D(5,3,20,22) -154.4642 -DE/DX = 0.0 ! ! D130 D(7,3,20,21) 145.906 -DE/DX = 0.0 ! ! D131 D(7,3,20,22) -92.1117 -DE/DX = 0.0 ! ! D132 D(13,3,20,21) -121.9899 -DE/DX = 0.0 ! ! D133 D(13,3,20,22) -0.0076 -DE/DX = 0.0 ! ! D134 D(16,3,20,21) 125.4218 -DE/DX = 0.0 ! ! D135 D(16,3,20,22) -112.5959 -DE/DX = 0.0 ! ! D136 D(2,7,8,16) -44.3665 -DE/DX = 0.0 ! ! D137 D(2,7,8,17) -77.2435 -DE/DX = 0.0 ! ! D138 D(2,7,8,19) -22.6629 -DE/DX = 0.0 ! ! D139 D(3,7,8,16) -2.4784 -DE/DX = 0.0 ! ! D140 D(3,7,8,17) -35.3554 -DE/DX = 0.0 ! ! D141 D(3,7,8,19) 19.2251 -DE/DX = 0.0 ! ! D142 D(9,7,8,16) -159.3578 -DE/DX = 0.0 ! ! D143 D(9,7,8,17) 167.7652 -DE/DX = 0.0 ! ! D144 D(9,7,8,19) -137.6542 -DE/DX = 0.0 ! ! D145 D(10,7,8,16) 82.4912 -DE/DX = 0.0 ! ! D146 D(10,7,8,17) 49.6142 -DE/DX = 0.0 ! ! D147 D(10,7,8,19) 104.1948 -DE/DX = 0.0 ! ! D148 D(2,7,10,1) 0.0053 -DE/DX = 0.0 ! ! D149 D(2,7,10,11) 126.2176 -DE/DX = 0.0 ! ! D150 D(2,7,10,12) -116.9753 -DE/DX = 0.0 ! ! D151 D(2,7,10,13) 45.1376 -DE/DX = 0.0 ! ! D152 D(3,7,10,1) -45.1284 -DE/DX = 0.0 ! ! D153 D(3,7,10,11) 81.084 -DE/DX = 0.0 ! ! D154 D(3,7,10,12) -162.1089 -DE/DX = 0.0 ! ! D155 D(3,7,10,13) 0.0039 -DE/DX = 0.0 ! ! D156 D(8,7,10,1) -126.2089 -DE/DX = 0.0 ! ! D157 D(8,7,10,11) 0.0035 -DE/DX = 0.0 ! ! D158 D(8,7,10,12) 116.8106 -DE/DX = 0.0 ! ! D159 D(8,7,10,13) -81.0765 -DE/DX = 0.0 ! ! D160 D(9,7,10,1) 116.9853 -DE/DX = 0.0 ! ! D161 D(9,7,10,11) -116.8024 -DE/DX = 0.0 ! ! D162 D(9,7,10,12) 0.0047 -DE/DX = 0.0 ! ! D163 D(9,7,10,13) 162.1176 -DE/DX = 0.0 ! ! D164 D(7,8,16,2) 28.1199 -DE/DX = 0.0 ! ! D165 D(7,8,16,3) 4.846 -DE/DX = 0.0 ! ! D166 D(7,8,17,11) -52.1306 -DE/DX = 0.0 ! ! D167 D(7,8,17,15) -15.5262 -DE/DX = 0.0 ! ! D168 D(19,8,17,11) -170.26 -DE/DX = 0.0 ! ! D169 D(19,8,17,15) -133.6556 -DE/DX = 0.0 ! ! D170 D(1,10,11,15) 44.3842 -DE/DX = 0.0 ! ! D171 D(1,10,11,17) 77.2561 -DE/DX = 0.0 ! ! D172 D(1,10,11,18) 22.6854 -DE/DX = 0.0 ! ! D173 D(7,10,11,15) -82.4728 -DE/DX = 0.0 ! ! D174 D(7,10,11,17) -49.6009 -DE/DX = 0.0 ! ! D175 D(7,10,11,18) -104.1717 -DE/DX = 0.0 ! ! D176 D(12,10,11,15) 159.3748 -DE/DX = 0.0 ! ! D177 D(12,10,11,17) -167.7533 -DE/DX = 0.0 ! ! D178 D(12,10,11,18) 137.676 -DE/DX = 0.0 ! ! D179 D(13,10,11,15) 2.4923 -DE/DX = 0.0 ! ! D180 D(13,10,11,17) 35.3642 -DE/DX = 0.0 ! ! D181 D(13,10,11,18) -19.2065 -DE/DX = 0.0 ! ! D182 D(7,10,13,3) -0.0083 -DE/DX = 0.0 ! ! D183 D(7,10,13,6) -151.0075 -DE/DX = 0.0 ! ! D184 D(7,10,13,14) -135.5483 -DE/DX = 0.0 ! ! D185 D(7,10,13,15) 108.1095 -DE/DX = 0.0 ! ! D186 D(7,10,13,22) -88.9209 -DE/DX = 0.0 ! ! D187 D(11,10,13,3) -112.1647 -DE/DX = 0.0 ! ! D188 D(11,10,13,6) 96.8361 -DE/DX = 0.0 ! ! D189 D(11,10,13,14) 112.2954 -DE/DX = 0.0 ! ! D190 D(11,10,13,15) -4.0469 -DE/DX = 0.0 ! ! D191 D(11,10,13,22) 158.9227 -DE/DX = 0.0 ! ! D192 D(12,10,13,3) 134.7027 -DE/DX = 0.0 ! ! D193 D(12,10,13,6) -16.2965 -DE/DX = 0.0 ! ! D194 D(12,10,13,14) -0.8372 -DE/DX = 0.0 ! ! D195 D(12,10,13,15) -117.1794 -DE/DX = 0.0 ! ! D196 D(12,10,13,22) 45.7901 -DE/DX = 0.0 ! ! D197 D(10,11,15,1) -28.1298 -DE/DX = 0.0 ! ! D198 D(10,11,15,13) -4.8731 -DE/DX = 0.0 ! ! D199 D(10,11,17,8) 52.1255 -DE/DX = 0.0 ! ! D200 D(10,11,17,16) 15.5002 -DE/DX = 0.0 ! ! D201 D(18,11,17,8) 170.2779 -DE/DX = 0.0 ! ! D202 D(18,11,17,16) 133.6526 -DE/DX = 0.0 ! ! D203 D(22,13,14,1) -28.6477 -DE/DX = 0.0 ! ! D204 D(3,13,15,11) 89.0204 -DE/DX = 0.0 ! ! D205 D(3,13,15,17) 4.035 -DE/DX = 0.0 ! ! D206 D(3,13,15,18) -177.0958 -DE/DX = 0.0 ! ! D207 D(6,13,15,11) -43.869 -DE/DX = 0.0 ! ! D208 D(6,13,15,17) -128.8544 -DE/DX = 0.0 ! ! D209 D(6,13,15,18) 50.0148 -DE/DX = 0.0 ! ! D210 D(10,13,15,11) 1.7915 -DE/DX = 0.0 ! ! D211 D(10,13,15,17) -83.1939 -DE/DX = 0.0 ! ! D212 D(10,13,15,18) 95.6753 -DE/DX = 0.0 ! ! D213 D(14,13,15,11) -115.7842 -DE/DX = 0.0 ! ! D214 D(14,13,15,17) 159.2304 -DE/DX = 0.0 ! ! D215 D(14,13,15,18) -21.9004 -DE/DX = 0.0 ! ! D216 D(22,13,15,11) -14.8508 -DE/DX = 0.0 ! ! D217 D(22,13,15,17) -99.8362 -DE/DX = 0.0 ! ! D218 D(22,13,15,18) 79.033 -DE/DX = 0.0 ! ! D219 D(3,13,22,20) -0.0076 -DE/DX = 0.0 ! ! D220 D(3,13,22,23) 121.9751 -DE/DX = 0.0 ! ! D221 D(6,13,22,20) 154.4649 -DE/DX = 0.0 ! ! D222 D(6,13,22,23) -83.5524 -DE/DX = 0.0 ! ! D223 D(10,13,22,20) 92.1114 -DE/DX = 0.0 ! ! D224 D(10,13,22,23) -145.9059 -DE/DX = 0.0 ! ! D225 D(15,13,22,20) 112.5764 -DE/DX = 0.0 ! ! D226 D(15,13,22,23) -125.4408 -DE/DX = 0.0 ! ! D227 D(1,15,17,8) 6.8492 -DE/DX = 0.0 ! ! D228 D(1,15,17,16) -62.316 -DE/DX = 0.0 ! ! D229 D(13,15,17,8) 62.4464 -DE/DX = 0.0 ! ! D230 D(13,15,17,16) -6.7187 -DE/DX = 0.0 ! ! D231 D(18,15,17,8) -116.5464 -DE/DX = 0.0 ! ! D232 D(18,15,17,16) 174.2884 -DE/DX = 0.0 ! ! D233 D(2,16,17,11) -6.8264 -DE/DX = 0.0 ! ! D234 D(2,16,17,15) 62.3215 -DE/DX = 0.0 ! ! D235 D(3,16,17,11) -62.4278 -DE/DX = 0.0 ! ! D236 D(3,16,17,15) 6.7201 -DE/DX = 0.0 ! ! D237 D(19,16,17,11) 116.5654 -DE/DX = 0.0 ! ! D238 D(19,16,17,15) -174.2867 -DE/DX = 0.0 ! ! D239 D(2,20,22,1) 0.0013 -DE/DX = 0.0 ! ! D240 D(2,20,22,13) -49.7502 -DE/DX = 0.0 ! ! D241 D(2,20,22,14) -67.838 -DE/DX = 0.0 ! ! D242 D(2,20,22,23) -165.8278 -DE/DX = 0.0 ! ! D243 D(3,20,22,1) 49.7553 -DE/DX = 0.0 ! ! D244 D(3,20,22,13) 0.0038 -DE/DX = 0.0 ! ! D245 D(3,20,22,14) -18.084 -DE/DX = 0.0 ! ! D246 D(3,20,22,23) -116.0737 -DE/DX = 0.0 ! ! D247 D(4,20,22,1) 67.8472 -DE/DX = 0.0 ! ! D248 D(4,20,22,13) 18.0957 -DE/DX = 0.0 ! ! D249 D(4,20,22,14) 0.0079 -DE/DX = 0.0 ! ! D250 D(4,20,22,23) -97.9819 -DE/DX = 0.0 ! ! D251 D(21,20,22,1) 165.8301 -DE/DX = 0.0 ! ! D252 D(21,20,22,13) 116.0786 -DE/DX = 0.0 ! ! D253 D(21,20,22,14) 97.9908 -DE/DX = 0.0 ! ! D254 D(21,20,22,23) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385676 -1.362703 0.130942 2 6 0 -1.385032 1.363000 0.131725 3 6 0 0.353070 0.686680 -1.146631 4 1 0 0.029551 1.320804 -1.936433 5 1 0 -1.256978 2.422934 0.015882 6 1 0 -1.258118 -2.422627 0.014490 7 6 0 -0.931235 0.779114 1.458334 8 1 0 0.025863 1.177236 1.756978 9 1 0 -1.647317 1.123350 2.196659 10 6 0 -0.931674 -0.779800 1.457908 11 1 0 0.025169 -1.178649 1.756389 12 1 0 -1.648009 -1.124043 2.195984 13 6 0 0.352837 -0.686445 -1.146867 14 1 0 0.029170 -1.320194 -1.936915 15 6 0 1.420219 -1.144649 -0.227339 16 6 0 1.420631 1.144240 -0.227002 17 8 0 1.959760 -0.000384 0.361655 18 8 0 1.804038 -2.239337 0.043263 19 8 0 1.804859 2.238709 0.043895 20 6 0 -2.322838 0.699387 -0.614505 21 1 0 -2.889689 1.226100 -1.358023 22 6 0 -2.323161 -0.698219 -0.614918 23 1 0 -2.890242 -1.224227 -1.358759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725702 0.000000 3 C 2.975803 2.261106 0.000000 4 H 3.671255 2.506013 1.063280 0.000000 5 H 3.789570 1.073908 2.637853 2.584837 0.000000 6 H 1.073905 3.789567 3.689434 4.413328 4.845561 7 C 2.560442 1.518798 2.905827 3.569451 2.211090 8 H 3.329823 2.160227 2.962879 3.696202 2.495769 9 H 3.242854 2.095276 3.920436 4.464676 2.568476 10 C 1.518793 2.560446 3.253422 4.105855 3.527430 11 H 2.160194 3.329891 3.466193 4.459172 4.200555 12 H 2.095274 3.242793 4.296058 5.086094 4.181721 13 C 2.261094 2.975770 1.373125 2.181049 3.689407 14 H 2.505919 3.671344 2.181056 2.640998 4.413457 15 C 2.837069 3.779770 2.310340 3.306572 4.467012 16 C 3.779979 2.836950 1.481473 2.210980 2.977187 17 O 3.619542 3.619297 2.308341 3.279093 4.042206 18 O 3.309147 4.811946 3.476022 4.443265 5.577396 19 O 4.812199 3.309076 2.435946 2.813533 3.067503 20 C 2.384571 1.369935 2.728334 2.769005 2.122276 21 H 3.343796 2.121811 3.294108 2.977497 2.446583 22 C 1.369936 2.384572 3.059882 3.370179 3.358012 23 H 2.121816 3.343791 3.770363 3.916131 4.225987 6 7 8 9 10 6 H 0.000000 7 C 3.527419 0.000000 8 H 4.200462 1.078762 0.000000 9 H 4.181781 1.084618 1.730825 0.000000 10 C 2.211086 1.558914 2.199161 2.163302 0.000000 11 H 2.495700 2.199177 2.355885 2.879279 1.078759 12 H 2.568511 2.163308 2.879316 2.247394 1.084617 13 C 2.637850 3.253272 3.465910 4.295945 2.905777 14 H 2.584657 4.105751 4.458925 5.086055 3.569324 15 C 2.977449 3.474435 3.357513 4.519886 2.916261 16 C 4.467276 2.916324 2.425416 3.909843 3.474794 17 O 4.042588 3.188757 2.659637 4.200121 3.188989 18 O 3.067772 4.312215 4.215649 5.277939 3.408166 19 O 5.577700 3.408411 2.688160 4.218523 4.312707 20 C 3.358011 2.497915 3.371746 2.922109 2.901419 21 H 4.225994 3.459365 4.266857 3.766937 3.973277 22 C 2.122276 2.901438 3.828986 3.417579 2.497899 23 H 2.446590 3.973298 4.896786 4.438128 3.459352 11 12 13 14 15 11 H 0.000000 12 H 1.730824 0.000000 13 C 2.962857 3.920399 0.000000 14 H 3.696018 4.464556 1.063285 0.000000 15 C 2.425386 3.909852 1.481482 2.210992 0.000000 16 C 3.358119 4.520235 2.310356 3.306570 2.288890 17 O 2.660118 4.200401 2.308359 3.279101 1.395479 18 O 2.687794 4.218379 2.435953 2.813554 1.191169 19 O 4.216427 5.278436 3.476033 4.443250 3.415937 20 C 3.829007 3.417476 3.059931 3.370374 4.190567 21 H 4.896813 4.438007 3.770463 3.916436 5.047198 22 C 3.371730 2.922041 2.728383 2.769114 3.789777 23 H 4.266831 3.766879 3.294187 2.977657 4.457188 16 17 18 19 20 16 C 0.000000 17 O 1.395472 0.000000 18 O 3.415939 2.266833 0.000000 19 O 1.191166 2.266826 4.478046 0.000000 20 C 3.789672 4.447833 5.108803 4.454311 0.000000 21 H 4.456991 5.289491 6.000328 5.002952 1.073110 22 C 4.190598 4.447929 4.454438 5.108828 1.397606 23 H 5.047191 5.289625 5.003237 6.000278 2.139194 21 22 23 21 H 0.000000 22 C 2.139197 0.000000 23 H 2.450327 1.073110 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373390 1.362749 0.106931 2 6 0 1.372957 -1.362953 0.107381 3 6 0 -0.386027 -0.686605 -1.142070 4 1 0 -0.075523 -1.320605 -1.937177 5 1 0 1.243089 -2.422882 -0.006470 6 1 0 1.243852 2.422678 -0.007269 7 6 0 0.941044 -0.779267 1.441363 8 1 0 -0.010973 -1.177498 1.755690 9 1 0 1.669223 -1.123542 2.167742 10 6 0 0.941363 0.779647 1.441126 11 1 0 -0.010461 1.178386 1.755387 12 1 0 1.669739 1.123851 2.167339 13 6 0 -0.385898 0.686521 -1.142136 14 1 0 -0.075342 1.320393 -1.937332 15 6 0 -1.438014 1.144530 -0.205083 16 6 0 -1.438252 -1.144360 -0.205028 17 8 0 -1.967690 0.000151 0.392579 18 8 0 -1.817400 2.239155 0.071946 19 8 0 -1.817884 -2.238891 0.072027 20 6 0 2.298289 -0.699178 -0.654121 21 1 0 2.852847 -1.225755 -1.406946 22 6 0 2.298503 0.698429 -0.654362 23 1 0 2.853209 1.224572 -1.407382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024612 0.9006141 0.6863917 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.52377 -20.47537 -20.47487 -11.35487 -11.35395 Alpha occ. eigenvalues -- -11.22299 -11.22231 -11.22168 -11.22129 -11.19547 Alpha occ. eigenvalues -- -11.19509 -11.19397 -11.19361 -1.50662 -1.44281 Alpha occ. eigenvalues -- -1.39053 -1.17840 -1.11764 -1.04656 -1.04308 Alpha occ. eigenvalues -- -0.94136 -0.87702 -0.84842 -0.83777 -0.79475 Alpha occ. eigenvalues -- -0.73202 -0.70685 -0.69608 -0.69209 -0.65798 Alpha occ. eigenvalues -- -0.63648 -0.63104 -0.61809 -0.61490 -0.60938 Alpha occ. eigenvalues -- -0.57841 -0.57403 -0.57263 -0.51830 -0.51780 Alpha occ. eigenvalues -- -0.49787 -0.48470 -0.47221 -0.46049 -0.44080 Alpha occ. eigenvalues -- -0.35533 -0.32321 Alpha virt. eigenvalues -- 0.05801 0.09591 0.21744 0.22486 0.23864 Alpha virt. eigenvalues -- 0.27489 0.28348 0.28731 0.30203 0.30693 Alpha virt. eigenvalues -- 0.33306 0.33926 0.35533 0.36081 0.38319 Alpha virt. eigenvalues -- 0.38935 0.40583 0.41114 0.42103 0.44816 Alpha virt. eigenvalues -- 0.47681 0.49059 0.56541 0.57758 0.64798 Alpha virt. eigenvalues -- 0.67556 0.68333 0.72614 0.83606 0.88136 Alpha virt. eigenvalues -- 0.89031 0.90469 0.93508 0.94385 0.98048 Alpha virt. eigenvalues -- 0.98423 1.00140 1.01712 1.03185 1.03630 Alpha virt. eigenvalues -- 1.07184 1.07851 1.07981 1.10522 1.11755 Alpha virt. eigenvalues -- 1.13161 1.16336 1.18553 1.21666 1.23289 Alpha virt. eigenvalues -- 1.26246 1.26633 1.29430 1.29754 1.30162 Alpha virt. eigenvalues -- 1.32040 1.33769 1.34172 1.35392 1.38452 Alpha virt. eigenvalues -- 1.40049 1.42187 1.43188 1.50876 1.54286 Alpha virt. eigenvalues -- 1.60825 1.64324 1.70223 1.76956 1.77237 Alpha virt. eigenvalues -- 1.82417 1.88873 1.90560 1.93163 1.93637 Alpha virt. eigenvalues -- 1.96289 1.96591 2.00673 2.02863 2.09147 Alpha virt. eigenvalues -- 2.14228 2.16488 2.32295 2.43089 2.51563 Alpha virt. eigenvalues -- 2.64031 3.29675 3.57298 3.74214 3.96338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.466177 -0.041903 -0.019613 0.000603 0.000028 0.397149 2 C -0.041903 5.466186 0.045845 -0.009598 0.397142 0.000028 3 C -0.019613 0.045845 5.966488 0.395176 -0.009894 0.000444 4 H 0.000603 -0.009598 0.395176 0.378357 0.000215 -0.000007 5 H 0.000028 0.397142 -0.009894 0.000215 0.415127 0.000001 6 H 0.397149 0.000028 0.000444 -0.000007 0.000001 0.415133 7 C -0.063613 0.263961 -0.015604 0.000205 -0.033051 0.002204 8 H 0.002905 -0.042837 -0.004788 0.000035 -0.000601 -0.000038 9 H 0.003722 -0.053616 0.001203 0.000001 -0.000869 -0.000021 10 C 0.263961 -0.063613 -0.002603 0.000012 0.002204 -0.033051 11 H -0.042841 0.002905 0.000572 -0.000008 -0.000038 -0.000602 12 H -0.053618 0.003721 -0.000018 0.000001 -0.000021 -0.000869 13 C 0.045838 -0.019615 0.187590 -0.024575 0.000445 -0.009892 14 H -0.009600 0.000603 -0.024576 -0.000121 -0.000007 0.000215 15 C -0.005625 0.001191 -0.075628 0.002258 -0.000021 0.000761 16 C 0.001191 -0.005633 0.145240 -0.025826 0.000762 -0.000021 17 O -0.000439 -0.000440 -0.104331 0.001393 0.000022 0.000022 18 O -0.000234 0.000001 0.003662 -0.000003 0.000000 0.001400 19 O 0.000001 -0.000235 -0.082088 -0.000914 0.001401 0.000000 20 C -0.103394 0.441792 -0.026710 -0.005090 -0.036377 0.003161 21 H 0.002528 -0.036916 0.000890 0.000138 -0.002021 -0.000032 22 C 0.441794 -0.103394 -0.030525 -0.000013 0.003161 -0.036379 23 H -0.036915 0.002528 -0.000005 0.000000 -0.000032 -0.002021 7 8 9 10 11 12 1 C -0.063613 0.002905 0.003722 0.263961 -0.042841 -0.053618 2 C 0.263961 -0.042837 -0.053616 -0.063613 0.002905 0.003721 3 C -0.015604 -0.004788 0.001203 -0.002603 0.000572 -0.000018 4 H 0.000205 0.000035 0.000001 0.000012 -0.000008 0.000001 5 H -0.033051 -0.000601 -0.000869 0.002204 -0.000038 -0.000021 6 H 0.002204 -0.000038 -0.000021 -0.033051 -0.000602 -0.000869 7 C 5.494927 0.380076 0.396874 0.219291 -0.032857 -0.043432 8 H 0.380076 0.457496 -0.025152 -0.032860 -0.004035 0.001859 9 H 0.396874 -0.025152 0.472108 -0.043432 0.001858 -0.006041 10 C 0.219291 -0.032860 -0.043432 5.494938 0.380073 0.396880 11 H -0.032857 -0.004035 0.001858 0.380073 0.457501 -0.025154 12 H -0.043432 0.001859 -0.006041 0.396880 -0.025154 0.472107 13 C -0.002606 0.000573 -0.000018 -0.015605 -0.004789 0.001203 14 H 0.000012 -0.000008 0.000001 0.000205 0.000035 0.000001 15 C 0.002129 -0.000185 0.000004 -0.018067 0.002832 0.000034 16 C -0.018058 0.002826 0.000034 0.002130 -0.000185 0.000004 17 O 0.000840 0.000593 0.000026 0.000840 0.000586 0.000026 18 O 0.000035 -0.000009 0.000000 -0.002745 0.003008 -0.000020 19 O -0.002741 0.003000 -0.000020 0.000035 -0.000009 0.000000 20 C -0.105594 0.003844 -0.001967 0.009921 -0.000265 0.000167 21 H 0.001922 -0.000026 -0.000026 -0.000001 0.000001 -0.000006 22 C 0.009921 -0.000264 0.000166 -0.105599 0.003845 -0.001968 23 H -0.000001 0.000001 -0.000006 0.001922 -0.000026 -0.000026 13 14 15 16 17 18 1 C 0.045838 -0.009600 -0.005625 0.001191 -0.000439 -0.000234 2 C -0.019615 0.000603 0.001191 -0.005633 -0.000440 0.000001 3 C 0.187590 -0.024576 -0.075628 0.145240 -0.104331 0.003662 4 H -0.024575 -0.000121 0.002258 -0.025826 0.001393 -0.000003 5 H 0.000445 -0.000007 -0.000021 0.000762 0.000022 0.000000 6 H -0.009892 0.000215 0.000761 -0.000021 0.000022 0.001400 7 C -0.002606 0.000012 0.002129 -0.018058 0.000840 0.000035 8 H 0.000573 -0.000008 -0.000185 0.002826 0.000593 -0.000009 9 H -0.000018 0.000001 0.000004 0.000034 0.000026 0.000000 10 C -0.015605 0.000205 -0.018067 0.002130 0.000840 -0.002745 11 H -0.004789 0.000035 0.002832 -0.000185 0.000586 0.003008 12 H 0.001203 0.000001 0.000034 0.000004 0.000026 -0.000020 13 C 5.966467 0.395178 0.145254 -0.075616 -0.104336 -0.082085 14 H 0.395178 0.378356 -0.025826 0.002257 0.001393 -0.000914 15 C 0.145254 -0.025826 4.406651 -0.082190 0.185090 0.565237 16 C -0.075616 0.002257 -0.082190 4.406657 0.185069 -0.001273 17 O -0.104336 0.001393 0.185090 0.185069 8.639995 -0.045024 18 O -0.082085 -0.000914 0.565237 -0.001273 -0.045024 8.142100 19 O 0.003663 -0.000003 -0.001274 0.565257 -0.045026 -0.000001 20 C -0.030521 -0.000013 0.000285 0.000025 -0.000014 0.000002 21 H -0.000005 0.000000 0.000002 -0.000020 0.000000 0.000000 22 C -0.026708 -0.005090 0.000026 0.000285 -0.000014 0.000030 23 H 0.000890 0.000138 -0.000020 0.000002 0.000000 0.000000 19 20 21 22 23 1 C 0.000001 -0.103394 0.002528 0.441794 -0.036915 2 C -0.000235 0.441792 -0.036916 -0.103394 0.002528 3 C -0.082088 -0.026710 0.000890 -0.030525 -0.000005 4 H -0.000914 -0.005090 0.000138 -0.000013 0.000000 5 H 0.001401 -0.036377 -0.002021 0.003161 -0.000032 6 H 0.000000 0.003161 -0.000032 -0.036379 -0.002021 7 C -0.002741 -0.105594 0.001922 0.009921 -0.000001 8 H 0.003000 0.003844 -0.000026 -0.000264 0.000001 9 H -0.000020 -0.001967 -0.000026 0.000166 -0.000006 10 C 0.000035 0.009921 -0.000001 -0.105599 0.001922 11 H -0.000009 -0.000265 0.000001 0.003845 -0.000026 12 H 0.000000 0.000167 -0.000006 -0.001968 -0.000026 13 C 0.003663 -0.030521 -0.000005 -0.026708 0.000890 14 H -0.000003 -0.000013 0.000000 -0.005090 0.000138 15 C -0.001274 0.000285 0.000002 0.000026 -0.000020 16 C 0.565257 0.000025 -0.000020 0.000285 0.000002 17 O -0.045026 -0.000014 0.000000 -0.000014 0.000000 18 O -0.000001 0.000002 0.000000 0.000030 0.000000 19 O 8.142083 0.000030 0.000000 0.000002 0.000000 20 C 0.000030 5.267006 0.404828 0.421775 -0.034956 21 H 0.000000 0.404828 0.422461 -0.034955 -0.001636 22 C 0.000002 0.421775 -0.034955 5.267009 0.404828 23 H 0.000000 -0.034956 -0.001636 0.404828 0.422464 Mulliken atomic charges: 1 1 C -0.248100 2 C -0.248104 3 C -0.350727 4 H 0.287761 5 H 0.262425 6 H 0.262416 7 C -0.454841 8 H 0.257600 9 H 0.255172 10 C -0.454835 11 H 0.257594 12 H 0.255170 13 C -0.350729 14 H 0.287764 15 C 0.897081 16 C 0.897082 17 O -0.716272 18 O -0.583167 19 O -0.583161 20 C -0.207937 21 H 0.242873 22 C -0.207933 23 H 0.242870 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014316 2 C 0.014321 3 C -0.062966 7 C 0.057930 10 C 0.057929 13 C -0.062965 15 C 0.897081 16 C 0.897082 17 O -0.716272 18 O -0.583167 19 O -0.583161 20 C 0.034935 22 C 0.034938 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1847.7684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5117 Y= -0.0005 Z= -2.2070 Tot= 5.9372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0138 YY= -84.6367 ZZ= -70.1105 XY= -0.0003 XZ= 2.0840 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7601 YY= -4.3831 ZZ= 10.1432 XY= -0.0003 XZ= 2.0840 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5457 YYY= -0.0080 ZZZ= 1.6735 XYY= 30.7242 XXY= 0.0065 XXZ= -14.3838 XZZ= 0.5373 YZZ= 0.0006 YYZ= -5.9624 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1224.1718 YYYY= -857.5657 ZZZZ= -408.6118 XXXY= -0.0127 XXXZ= -12.9262 YYYX= 0.0037 YYYZ= 0.0009 ZZZX= -7.5799 ZZZY= -0.0021 XXYY= -375.5522 XXZZ= -245.9901 YYZZ= -186.0516 XXYZ= 0.0049 YYXZ= -0.9663 ZZXY= 0.0012 N-N= 8.242610252789D+02 E-N=-3.065643449161D+03 KE= 6.044439424660D+02 1\1\GINC-CX1-7-36-2\FTS\RHF\3-21G\C10H10O3\SCAN-USER-1\30-Oct-2012\0\\ # opt=(calcfc,ts,modredundant) freq hf/3-21g\\Exo opt+freq HF\\0,1\C,- 1.3856762535,-1.3627026311,0.1309422025\C,-1.3850318931,1.3629996574,0 .1317246738\C,0.3530702734,0.6866800272,-1.1466311286\H,0.0295512076,1 .3208035419,-1.936433344\H,-1.2569784826,2.422933654,0.0158817485\H,-1 .2581182618,-2.4226268871,0.0144903237\C,-0.9312349839,0.7791142408,1. 4583341448\H,0.0258634776,1.1772360659,1.7569776852\H,-1.6473169833,1. 1233504463,2.1966593093\C,-0.9316742899,-0.7797996459,1.4579084046\H,0 .0251692709,-1.1786485082,1.7563888217\H,-1.6480089693,-1.1240429508,2 .195984028\C,0.3528365847,-0.6864450014,-1.1468668948\H,0.0291697277,- 1.3201941765,-1.9369151621\C,1.420219246,-1.1446493844,-0.2273390078\C ,1.4206305589,1.1442402796,-0.2270022758\O,1.9597595987,-0.0003842331, 0.3616554109\O,1.8040377994,-2.2393373254,0.0432627515\O,1.8048589641, 2.2387085129,0.0438947978\C,-2.3228383498,0.6993874537,-0.6145051338\H ,-2.8896891074,1.226100435,-1.3580230911\C,-2.323161001,-0.6982186858, -0.6149175567\H,-2.8902421334,-1.2242268851,-1.3587587074\\Version=EM6 4L-G09RevC.01\State=1-A\HF=-605.603591\RMSD=3.026e-09\RMSF=6.031e-05\D ipole=-2.1825024,0.0004757,-0.8324451\Quadrupole=-4.3303538,-3.2586997 ,7.5890534,0.0000259,-1.3536914,-0.0012177\PG=C01 [X(C10H10O3)]\\@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 6 minutes 36.0 seconds. File lengths (MBytes): RWF= 69 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 16:18:00 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk --------------- Exo opt+freq HF --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3856762535,-1.3627026311,0.1309422025 C,0,-1.3850318931,1.3629996574,0.1317246738 C,0,0.3530702734,0.6866800272,-1.1466311286 H,0,0.0295512076,1.3208035419,-1.936433344 H,0,-1.2569784826,2.422933654,0.0158817485 H,0,-1.2581182618,-2.4226268871,0.0144903237 C,0,-0.9312349839,0.7791142408,1.4583341448 H,0,0.0258634776,1.1772360659,1.7569776852 H,0,-1.6473169833,1.1233504463,2.1966593093 C,0,-0.9316742899,-0.7797996459,1.4579084046 H,0,0.0251692709,-1.1786485082,1.7563888217 H,0,-1.6480089693,-1.1240429508,2.195984028 C,0,0.3528365847,-0.6864450014,-1.1468668948 H,0,0.0291697277,-1.3201941765,-1.9369151621 C,0,1.420219246,-1.1446493844,-0.2273390078 C,0,1.4206305589,1.1442402796,-0.2270022758 O,0,1.9597595987,-0.0003842331,0.3616554109 O,0,1.8040377994,-2.2393373254,0.0432627515 O,0,1.8048589641,2.2387085129,0.0438947978 C,0,-2.3228383498,0.6993874537,-0.6145051338 H,0,-2.8896891074,1.226100435,-1.3580230911 C,0,-2.323161001,-0.6982186858,-0.6149175567 H,0,-2.8902421334,-1.2242268851,-1.3587587074 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.0739 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.5188 calculate D2E/DX2 analytically ! ! R3 R(1,13) 2.2611 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.5059 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.8371 calculate D2E/DX2 analytically ! ! R6 R(1,22) 1.3699 calculate D2E/DX2 analytically ! ! R7 R(2,3) 2.2611 calculate D2E/DX2 analytically ! ! R8 R(2,4) 2.506 calculate D2E/DX2 analytically ! ! R9 R(2,5) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(2,7) 1.5188 calculate D2E/DX2 analytically ! ! R11 R(2,16) 2.8369 calculate D2E/DX2 analytically ! ! R12 R(2,20) 1.3699 calculate D2E/DX2 analytically ! ! R13 R(3,4) 1.0633 calculate D2E/DX2 analytically ! ! R14 R(3,5) 2.6379 calculate D2E/DX2 analytically ! ! R15 R(3,7) 2.9058 calculate D2E/DX2 analytically ! ! R16 R(3,13) 1.3731 calculate D2E/DX2 analytically ! ! R17 R(3,16) 1.4815 calculate D2E/DX2 analytically ! ! R18 R(3,20) 2.7283 calculate D2E/DX2 analytically ! ! R19 R(4,20) 2.769 calculate D2E/DX2 analytically ! ! R20 R(6,13) 2.6379 calculate D2E/DX2 analytically ! ! R21 R(7,8) 1.0788 calculate D2E/DX2 analytically ! ! R22 R(7,9) 1.0846 calculate D2E/DX2 analytically ! ! R23 R(7,10) 1.5589 calculate D2E/DX2 analytically ! ! R24 R(8,16) 2.4254 calculate D2E/DX2 analytically ! ! R25 R(8,17) 2.6596 calculate D2E/DX2 analytically ! ! R26 R(8,19) 2.6882 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.0788 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.0846 calculate D2E/DX2 analytically ! ! R29 R(10,13) 2.9058 calculate D2E/DX2 analytically ! ! R30 R(11,15) 2.4254 calculate D2E/DX2 analytically ! ! R31 R(11,17) 2.6601 calculate D2E/DX2 analytically ! ! R32 R(11,18) 2.6878 calculate D2E/DX2 analytically ! ! R33 R(13,14) 1.0633 calculate D2E/DX2 analytically ! ! R34 R(13,15) 1.4815 calculate D2E/DX2 analytically ! ! R35 R(13,22) 2.7284 calculate D2E/DX2 analytically ! ! R36 R(14,22) 2.7691 calculate D2E/DX2 analytically ! ! R37 R(15,17) 1.3955 calculate D2E/DX2 analytically ! ! R38 R(15,18) 1.1912 calculate D2E/DX2 analytically ! ! R39 R(16,17) 1.3955 calculate D2E/DX2 analytically ! ! R40 R(16,19) 1.1912 calculate D2E/DX2 analytically ! ! R41 R(20,21) 1.0731 calculate D2E/DX2 analytically ! ! R42 R(20,22) 1.3976 calculate D2E/DX2 analytically ! ! R43 R(22,23) 1.0731 calculate D2E/DX2 analytically ! ! A1 A(6,1,10) 115.9784 calculate D2E/DX2 analytically ! ! A2 A(6,1,14) 81.9636 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 86.8293 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 120.0648 calculate D2E/DX2 analytically ! ! A5 A(10,1,14) 123.0714 calculate D2E/DX2 analytically ! ! A6 A(10,1,15) 77.5962 calculate D2E/DX2 analytically ! ! A7 A(10,1,22) 119.6095 calculate D2E/DX2 analytically ! ! A8 A(14,1,15) 48.4012 calculate D2E/DX2 analytically ! ! A9 A(15,1,22) 124.8041 calculate D2E/DX2 analytically ! ! A10 A(4,2,5) 81.9688 calculate D2E/DX2 analytically ! ! A11 A(4,2,7) 123.0736 calculate D2E/DX2 analytically ! ! A12 A(4,2,16) 48.4017 calculate D2E/DX2 analytically ! ! A13 A(5,2,7) 115.9783 calculate D2E/DX2 analytically ! ! A14 A(5,2,16) 86.8208 calculate D2E/DX2 analytically ! ! A15 A(5,2,20) 120.0647 calculate D2E/DX2 analytically ! ! A16 A(7,2,16) 77.6027 calculate D2E/DX2 analytically ! ! A17 A(7,2,20) 119.6106 calculate D2E/DX2 analytically ! ! A18 A(16,2,20) 124.8047 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 107.4021 calculate D2E/DX2 analytically ! ! A20 A(4,3,5) 75.4691 calculate D2E/DX2 analytically ! ! A21 A(4,3,7) 120.8266 calculate D2E/DX2 analytically ! ! A22 A(4,3,13) 126.5986 calculate D2E/DX2 analytically ! ! A23 A(4,3,16) 119.7458 calculate D2E/DX2 analytically ! ! A24 A(5,3,7) 46.7032 calculate D2E/DX2 analytically ! ! A25 A(5,3,13) 131.1611 calculate D2E/DX2 analytically ! ! A26 A(5,3,16) 87.878 calculate D2E/DX2 analytically ! ! A27 A(5,3,20) 46.5553 calculate D2E/DX2 analytically ! ! A28 A(7,3,13) 91.8274 calculate D2E/DX2 analytically ! ! A29 A(7,3,16) 75.6517 calculate D2E/DX2 analytically ! ! A30 A(7,3,20) 52.5207 calculate D2E/DX2 analytically ! ! A31 A(13,3,16) 108.004 calculate D2E/DX2 analytically ! ! A32 A(13,3,20) 90.2592 calculate D2E/DX2 analytically ! ! A33 A(16,3,20) 125.7502 calculate D2E/DX2 analytically ! ! A34 A(2,7,8) 111.4087 calculate D2E/DX2 analytically ! ! A35 A(2,7,9) 105.9804 calculate D2E/DX2 analytically ! ! A36 A(2,7,10) 112.5889 calculate D2E/DX2 analytically ! ! A37 A(3,7,8) 82.4024 calculate D2E/DX2 analytically ! ! A38 A(3,7,9) 155.8026 calculate D2E/DX2 analytically ! ! A39 A(3,7,10) 88.1702 calculate D2E/DX2 analytically ! ! A40 A(8,7,9) 106.2706 calculate D2E/DX2 analytically ! ! A41 A(8,7,10) 111.6774 calculate D2E/DX2 analytically ! ! A42 A(9,7,10) 108.5046 calculate D2E/DX2 analytically ! ! A43 A(7,8,16) 106.1846 calculate D2E/DX2 analytically ! ! A44 A(7,8,17) 109.6623 calculate D2E/DX2 analytically ! ! A45 A(7,8,19) 123.8113 calculate D2E/DX2 analytically ! ! A46 A(17,8,19) 50.1562 calculate D2E/DX2 analytically ! ! A47 A(1,10,7) 112.5889 calculate D2E/DX2 analytically ! ! A48 A(1,10,11) 111.4065 calculate D2E/DX2 analytically ! ! A49 A(1,10,12) 105.9806 calculate D2E/DX2 analytically ! ! A50 A(7,10,11) 111.6789 calculate D2E/DX2 analytically ! ! A51 A(7,10,12) 108.505 calculate D2E/DX2 analytically ! ! A52 A(7,10,13) 88.1658 calculate D2E/DX2 analytically ! ! A53 A(11,10,12) 106.2708 calculate D2E/DX2 analytically ! ! A54 A(11,10,13) 82.4038 calculate D2E/DX2 analytically ! ! A55 A(12,10,13) 155.8049 calculate D2E/DX2 analytically ! ! A56 A(10,11,15) 106.1824 calculate D2E/DX2 analytically ! ! A57 A(10,11,17) 109.6473 calculate D2E/DX2 analytically ! ! A58 A(10,11,18) 123.8202 calculate D2E/DX2 analytically ! ! A59 A(17,11,18) 50.1554 calculate D2E/DX2 analytically ! ! A60 A(1,13,3) 107.4046 calculate D2E/DX2 analytically ! ! A61 A(3,13,6) 131.1634 calculate D2E/DX2 analytically ! ! A62 A(3,13,10) 91.8366 calculate D2E/DX2 analytically ! ! A63 A(3,13,14) 126.5989 calculate D2E/DX2 analytically ! ! A64 A(3,13,15) 108.0025 calculate D2E/DX2 analytically ! ! A65 A(3,13,22) 90.2549 calculate D2E/DX2 analytically ! ! A66 A(6,13,10) 46.7037 calculate D2E/DX2 analytically ! ! A67 A(6,13,14) 75.4594 calculate D2E/DX2 analytically ! ! A68 A(6,13,15) 87.8894 calculate D2E/DX2 analytically ! ! A69 A(6,13,22) 46.5548 calculate D2E/DX2 analytically ! ! A70 A(10,13,14) 120.8203 calculate D2E/DX2 analytically ! ! A71 A(10,13,15) 75.6508 calculate D2E/DX2 analytically ! ! A72 A(10,13,22) 52.5205 calculate D2E/DX2 analytically ! ! A73 A(14,13,15) 119.7459 calculate D2E/DX2 analytically ! ! A74 A(15,13,22) 125.7537 calculate D2E/DX2 analytically ! ! A75 A(1,15,11) 47.6829 calculate D2E/DX2 analytically ! ! A76 A(1,15,17) 113.0857 calculate D2E/DX2 analytically ! ! A77 A(1,15,18) 102.6713 calculate D2E/DX2 analytically ! ! A78 A(11,15,13) 95.5998 calculate D2E/DX2 analytically ! ! A79 A(13,15,17) 106.6741 calculate D2E/DX2 analytically ! ! A80 A(13,15,18) 131.1013 calculate D2E/DX2 analytically ! ! A81 A(17,15,18) 122.2151 calculate D2E/DX2 analytically ! ! A82 A(2,16,8) 47.6851 calculate D2E/DX2 analytically ! ! A83 A(2,16,17) 113.0784 calculate D2E/DX2 analytically ! ! A84 A(2,16,19) 102.6738 calculate D2E/DX2 analytically ! ! A85 A(3,16,8) 95.5999 calculate D2E/DX2 analytically ! ! A86 A(3,16,17) 106.6736 calculate D2E/DX2 analytically ! ! A87 A(3,16,19) 131.1017 calculate D2E/DX2 analytically ! ! A88 A(17,16,19) 122.2152 calculate D2E/DX2 analytically ! ! A89 A(8,17,11) 52.5725 calculate D2E/DX2 analytically ! ! A90 A(8,17,15) 107.6599 calculate D2E/DX2 analytically ! ! A91 A(11,17,16) 107.669 calculate D2E/DX2 analytically ! ! A92 A(15,17,16) 110.1918 calculate D2E/DX2 analytically ! ! A93 A(2,20,21) 120.0834 calculate D2E/DX2 analytically ! ! A94 A(2,20,22) 118.9948 calculate D2E/DX2 analytically ! ! A95 A(3,20,21) 112.6583 calculate D2E/DX2 analytically ! ! A96 A(3,20,22) 89.7428 calculate D2E/DX2 analytically ! ! A97 A(4,20,21) 90.4487 calculate D2E/DX2 analytically ! ! A98 A(4,20,22) 102.9719 calculate D2E/DX2 analytically ! ! A99 A(21,20,22) 119.3736 calculate D2E/DX2 analytically ! ! A100 A(1,22,20) 118.9947 calculate D2E/DX2 analytically ! ! A101 A(1,22,23) 120.0838 calculate D2E/DX2 analytically ! ! A102 A(13,22,20) 89.7431 calculate D2E/DX2 analytically ! ! A103 A(13,22,23) 112.6605 calculate D2E/DX2 analytically ! ! A104 A(14,22,20) 102.9768 calculate D2E/DX2 analytically ! ! A105 A(14,22,23) 90.452 calculate D2E/DX2 analytically ! ! A106 A(20,22,23) 119.3733 calculate D2E/DX2 analytically ! ! D1 D(6,1,10,7) 170.5461 calculate D2E/DX2 analytically ! ! D2 D(6,1,10,11) 44.1873 calculate D2E/DX2 analytically ! ! D3 D(6,1,10,12) -70.9825 calculate D2E/DX2 analytically ! ! D4 D(14,1,10,7) 72.9773 calculate D2E/DX2 analytically ! ! D5 D(14,1,10,11) -53.3815 calculate D2E/DX2 analytically ! ! D6 D(14,1,10,12) -168.5513 calculate D2E/DX2 analytically ! ! D7 D(15,1,10,7) 90.3435 calculate D2E/DX2 analytically ! ! D8 D(15,1,10,11) -36.0153 calculate D2E/DX2 analytically ! ! D9 D(15,1,10,12) -151.1851 calculate D2E/DX2 analytically ! ! D10 D(22,1,10,7) -32.832 calculate D2E/DX2 analytically ! ! D11 D(22,1,10,11) -159.1908 calculate D2E/DX2 analytically ! ! D12 D(22,1,10,12) 85.6394 calculate D2E/DX2 analytically ! ! D13 D(6,1,15,11) -98.2499 calculate D2E/DX2 analytically ! ! D14 D(6,1,15,17) -154.7625 calculate D2E/DX2 analytically ! ! D15 D(6,1,15,18) -21.1477 calculate D2E/DX2 analytically ! ! D16 D(10,1,15,11) 19.2258 calculate D2E/DX2 analytically ! ! D17 D(10,1,15,17) -37.2867 calculate D2E/DX2 analytically ! ! D18 D(10,1,15,18) 96.328 calculate D2E/DX2 analytically ! ! D19 D(14,1,15,11) 179.6854 calculate D2E/DX2 analytically ! ! D20 D(14,1,15,17) 123.1729 calculate D2E/DX2 analytically ! ! D21 D(14,1,15,18) -103.2124 calculate D2E/DX2 analytically ! ! D22 D(22,1,15,11) 136.8216 calculate D2E/DX2 analytically ! ! D23 D(22,1,15,17) 80.3091 calculate D2E/DX2 analytically ! ! D24 D(22,1,15,18) -146.0762 calculate D2E/DX2 analytically ! ! D25 D(6,1,22,20) -169.4322 calculate D2E/DX2 analytically ! ! D26 D(6,1,22,23) -3.706 calculate D2E/DX2 analytically ! ! D27 D(10,1,22,20) 34.9081 calculate D2E/DX2 analytically ! ! D28 D(10,1,22,23) -159.3657 calculate D2E/DX2 analytically ! ! D29 D(15,1,22,20) -60.4942 calculate D2E/DX2 analytically ! ! D30 D(15,1,22,23) 105.232 calculate D2E/DX2 analytically ! ! D31 D(4,2,7,8) 53.3833 calculate D2E/DX2 analytically ! ! D32 D(4,2,7,9) 168.554 calculate D2E/DX2 analytically ! ! D33 D(4,2,7,10) -72.9753 calculate D2E/DX2 analytically ! ! D34 D(5,2,7,8) -44.1935 calculate D2E/DX2 analytically ! ! D35 D(5,2,7,9) 70.9771 calculate D2E/DX2 analytically ! ! D36 D(5,2,7,10) -170.5521 calculate D2E/DX2 analytically ! ! D37 D(16,2,7,8) 36.0029 calculate D2E/DX2 analytically ! ! D38 D(16,2,7,9) 151.1735 calculate D2E/DX2 analytically ! ! D39 D(16,2,7,10) -90.3557 calculate D2E/DX2 analytically ! ! D40 D(20,2,7,8) 159.1827 calculate D2E/DX2 analytically ! ! D41 D(20,2,7,9) -85.6467 calculate D2E/DX2 analytically ! ! D42 D(20,2,7,10) 32.8241 calculate D2E/DX2 analytically ! ! D43 D(4,2,16,8) -179.6627 calculate D2E/DX2 analytically ! ! D44 D(4,2,16,17) -123.1777 calculate D2E/DX2 analytically ! ! D45 D(4,2,16,19) 103.2107 calculate D2E/DX2 analytically ! ! D46 D(5,2,16,8) 98.2581 calculate D2E/DX2 analytically ! ! D47 D(5,2,16,17) 154.7431 calculate D2E/DX2 analytically ! ! D48 D(5,2,16,19) 21.1315 calculate D2E/DX2 analytically ! ! D49 D(7,2,16,8) -19.2186 calculate D2E/DX2 analytically ! ! D50 D(7,2,16,17) 37.2664 calculate D2E/DX2 analytically ! ! D51 D(7,2,16,19) -96.3452 calculate D2E/DX2 analytically ! ! D52 D(20,2,16,8) -136.8201 calculate D2E/DX2 analytically ! ! D53 D(20,2,16,17) -80.3351 calculate D2E/DX2 analytically ! ! D54 D(20,2,16,19) 146.0533 calculate D2E/DX2 analytically ! ! D55 D(5,2,20,21) 3.7052 calculate D2E/DX2 analytically ! ! D56 D(5,2,20,22) 169.4312 calculate D2E/DX2 analytically ! ! D57 D(7,2,20,21) 159.3668 calculate D2E/DX2 analytically ! ! D58 D(7,2,20,22) -34.9071 calculate D2E/DX2 analytically ! ! D59 D(16,2,20,21) -105.2208 calculate D2E/DX2 analytically ! ! D60 D(16,2,20,22) 60.5053 calculate D2E/DX2 analytically ! ! D61 D(20,3,4,2) 28.6456 calculate D2E/DX2 analytically ! ! D62 D(4,3,7,8) -112.3184 calculate D2E/DX2 analytically ! ! D63 D(4,3,7,9) 0.8088 calculate D2E/DX2 analytically ! ! D64 D(4,3,7,10) 135.5273 calculate D2E/DX2 analytically ! ! D65 D(5,3,7,8) -96.8415 calculate D2E/DX2 analytically ! ! D66 D(5,3,7,9) 16.2857 calculate D2E/DX2 analytically ! ! D67 D(5,3,7,10) 151.0041 calculate D2E/DX2 analytically ! ! D68 D(13,3,7,8) 112.146 calculate D2E/DX2 analytically ! ! D69 D(13,3,7,9) -134.7268 calculate D2E/DX2 analytically ! ! D70 D(13,3,7,10) -0.0083 calculate D2E/DX2 analytically ! ! D71 D(16,3,7,8) 4.0243 calculate D2E/DX2 analytically ! ! D72 D(16,3,7,9) 117.1515 calculate D2E/DX2 analytically ! ! D73 D(16,3,7,10) -108.13 calculate D2E/DX2 analytically ! ! D74 D(20,3,7,8) -158.9289 calculate D2E/DX2 analytically ! ! D75 D(20,3,7,9) -45.8017 calculate D2E/DX2 analytically ! ! D76 D(20,3,7,10) 88.9168 calculate D2E/DX2 analytically ! ! D77 D(2,3,13,1) 0.0096 calculate D2E/DX2 analytically ! ! D78 D(2,3,13,6) 0.5295 calculate D2E/DX2 analytically ! ! D79 D(2,3,13,10) -27.421 calculate D2E/DX2 analytically ! ! D80 D(2,3,13,14) 104.0558 calculate D2E/DX2 analytically ! ! D81 D(2,3,13,15) -102.9256 calculate D2E/DX2 analytically ! ! D82 D(2,3,13,22) 25.0867 calculate D2E/DX2 analytically ! ! D83 D(4,3,13,1) -104.0413 calculate D2E/DX2 analytically ! ! D84 D(4,3,13,6) -103.5213 calculate D2E/DX2 analytically ! ! D85 D(4,3,13,10) -131.4719 calculate D2E/DX2 analytically ! ! D86 D(4,3,13,14) 0.0049 calculate D2E/DX2 analytically ! ! D87 D(4,3,13,15) 153.0235 calculate D2E/DX2 analytically ! ! D88 D(4,3,13,22) -78.9641 calculate D2E/DX2 analytically ! ! D89 D(5,3,13,1) -0.5016 calculate D2E/DX2 analytically ! ! D90 D(5,3,13,6) 0.0184 calculate D2E/DX2 analytically ! ! D91 D(5,3,13,10) -27.9321 calculate D2E/DX2 analytically ! ! D92 D(5,3,13,14) 103.5447 calculate D2E/DX2 analytically ! ! D93 D(5,3,13,15) -103.4368 calculate D2E/DX2 analytically ! ! D94 D(5,3,13,22) 24.5756 calculate D2E/DX2 analytically ! ! D95 D(7,3,13,1) 27.435 calculate D2E/DX2 analytically ! ! D96 D(7,3,13,6) 27.955 calculate D2E/DX2 analytically ! ! D97 D(7,3,13,10) 0.0045 calculate D2E/DX2 analytically ! ! D98 D(7,3,13,14) 131.4813 calculate D2E/DX2 analytically ! ! D99 D(7,3,13,15) -75.5002 calculate D2E/DX2 analytically ! ! D100 D(7,3,13,22) 52.5122 calculate D2E/DX2 analytically ! ! D101 D(16,3,13,1) 102.9375 calculate D2E/DX2 analytically ! ! D102 D(16,3,13,6) 103.4575 calculate D2E/DX2 analytically ! ! D103 D(16,3,13,10) 75.5069 calculate D2E/DX2 analytically ! ! D104 D(16,3,13,14) -153.0162 calculate D2E/DX2 analytically ! ! D105 D(16,3,13,15) 0.0023 calculate D2E/DX2 analytically ! ! D106 D(16,3,13,22) 128.0147 calculate D2E/DX2 analytically ! ! D107 D(20,3,13,1) -25.0733 calculate D2E/DX2 analytically ! ! D108 D(20,3,13,6) -24.5533 calculate D2E/DX2 analytically ! ! D109 D(20,3,13,10) -52.5039 calculate D2E/DX2 analytically ! ! D110 D(20,3,13,14) 78.973 calculate D2E/DX2 analytically ! ! D111 D(20,3,13,15) -128.0085 calculate D2E/DX2 analytically ! ! D112 D(20,3,13,22) 0.0039 calculate D2E/DX2 analytically ! ! D113 D(4,3,16,8) 115.8019 calculate D2E/DX2 analytically ! ! D114 D(4,3,16,17) -159.2366 calculate D2E/DX2 analytically ! ! D115 D(4,3,16,19) 21.8938 calculate D2E/DX2 analytically ! ! D116 D(5,3,16,8) 43.8824 calculate D2E/DX2 analytically ! ! D117 D(5,3,16,17) 128.8438 calculate D2E/DX2 analytically ! ! D118 D(5,3,16,19) -50.0258 calculate D2E/DX2 analytically ! ! D119 D(7,3,16,8) -1.7815 calculate D2E/DX2 analytically ! ! D120 D(7,3,16,17) 83.18 calculate D2E/DX2 analytically ! ! D121 D(7,3,16,19) -95.6897 calculate D2E/DX2 analytically ! ! D122 D(13,3,16,8) -89.0003 calculate D2E/DX2 analytically ! ! D123 D(13,3,16,17) -4.0388 calculate D2E/DX2 analytically ! ! D124 D(13,3,16,19) 177.0915 calculate D2E/DX2 analytically ! ! D125 D(20,3,16,8) 14.8761 calculate D2E/DX2 analytically ! ! D126 D(20,3,16,17) 99.8376 calculate D2E/DX2 analytically ! ! D127 D(20,3,16,19) -79.0321 calculate D2E/DX2 analytically ! ! D128 D(5,3,20,21) 83.5535 calculate D2E/DX2 analytically ! ! D129 D(5,3,20,22) -154.4642 calculate D2E/DX2 analytically ! ! D130 D(7,3,20,21) 145.906 calculate D2E/DX2 analytically ! ! D131 D(7,3,20,22) -92.1117 calculate D2E/DX2 analytically ! ! D132 D(13,3,20,21) -121.9899 calculate D2E/DX2 analytically ! ! D133 D(13,3,20,22) -0.0076 calculate D2E/DX2 analytically ! ! D134 D(16,3,20,21) 125.4218 calculate D2E/DX2 analytically ! ! D135 D(16,3,20,22) -112.5959 calculate D2E/DX2 analytically ! ! D136 D(2,7,8,16) -44.3665 calculate D2E/DX2 analytically ! ! D137 D(2,7,8,17) -77.2435 calculate D2E/DX2 analytically ! ! D138 D(2,7,8,19) -22.6629 calculate D2E/DX2 analytically ! ! D139 D(3,7,8,16) -2.4784 calculate D2E/DX2 analytically ! ! D140 D(3,7,8,17) -35.3554 calculate D2E/DX2 analytically ! ! D141 D(3,7,8,19) 19.2251 calculate D2E/DX2 analytically ! ! D142 D(9,7,8,16) -159.3578 calculate D2E/DX2 analytically ! ! D143 D(9,7,8,17) 167.7652 calculate D2E/DX2 analytically ! ! D144 D(9,7,8,19) -137.6542 calculate D2E/DX2 analytically ! ! D145 D(10,7,8,16) 82.4912 calculate D2E/DX2 analytically ! ! D146 D(10,7,8,17) 49.6142 calculate D2E/DX2 analytically ! ! D147 D(10,7,8,19) 104.1948 calculate D2E/DX2 analytically ! ! D148 D(2,7,10,1) 0.0053 calculate D2E/DX2 analytically ! ! D149 D(2,7,10,11) 126.2176 calculate D2E/DX2 analytically ! ! D150 D(2,7,10,12) -116.9753 calculate D2E/DX2 analytically ! ! D151 D(2,7,10,13) 45.1376 calculate D2E/DX2 analytically ! ! D152 D(3,7,10,1) -45.1284 calculate D2E/DX2 analytically ! ! D153 D(3,7,10,11) 81.084 calculate D2E/DX2 analytically ! ! D154 D(3,7,10,12) -162.1089 calculate D2E/DX2 analytically ! ! D155 D(3,7,10,13) 0.0039 calculate D2E/DX2 analytically ! ! D156 D(8,7,10,1) -126.2089 calculate D2E/DX2 analytically ! ! D157 D(8,7,10,11) 0.0035 calculate D2E/DX2 analytically ! ! D158 D(8,7,10,12) 116.8106 calculate D2E/DX2 analytically ! ! D159 D(8,7,10,13) -81.0765 calculate D2E/DX2 analytically ! ! D160 D(9,7,10,1) 116.9853 calculate D2E/DX2 analytically ! ! D161 D(9,7,10,11) -116.8024 calculate D2E/DX2 analytically ! ! D162 D(9,7,10,12) 0.0047 calculate D2E/DX2 analytically ! ! D163 D(9,7,10,13) 162.1176 calculate D2E/DX2 analytically ! ! D164 D(7,8,16,2) 28.1199 calculate D2E/DX2 analytically ! ! D165 D(7,8,16,3) 4.846 calculate D2E/DX2 analytically ! ! D166 D(7,8,17,11) -52.1306 calculate D2E/DX2 analytically ! ! D167 D(7,8,17,15) -15.5262 calculate D2E/DX2 analytically ! ! D168 D(19,8,17,11) -170.26 calculate D2E/DX2 analytically ! ! D169 D(19,8,17,15) -133.6556 calculate D2E/DX2 analytically ! ! D170 D(1,10,11,15) 44.3842 calculate D2E/DX2 analytically ! ! D171 D(1,10,11,17) 77.2561 calculate D2E/DX2 analytically ! ! D172 D(1,10,11,18) 22.6854 calculate D2E/DX2 analytically ! ! D173 D(7,10,11,15) -82.4728 calculate D2E/DX2 analytically ! ! D174 D(7,10,11,17) -49.6009 calculate D2E/DX2 analytically ! ! D175 D(7,10,11,18) -104.1717 calculate D2E/DX2 analytically ! ! D176 D(12,10,11,15) 159.3748 calculate D2E/DX2 analytically ! ! D177 D(12,10,11,17) -167.7533 calculate D2E/DX2 analytically ! ! D178 D(12,10,11,18) 137.676 calculate D2E/DX2 analytically ! ! D179 D(13,10,11,15) 2.4923 calculate D2E/DX2 analytically ! ! D180 D(13,10,11,17) 35.3642 calculate D2E/DX2 analytically ! ! D181 D(13,10,11,18) -19.2065 calculate D2E/DX2 analytically ! ! D182 D(7,10,13,3) -0.0083 calculate D2E/DX2 analytically ! ! D183 D(7,10,13,6) -151.0075 calculate D2E/DX2 analytically ! ! D184 D(7,10,13,14) -135.5483 calculate D2E/DX2 analytically ! ! D185 D(7,10,13,15) 108.1095 calculate D2E/DX2 analytically ! ! D186 D(7,10,13,22) -88.9209 calculate D2E/DX2 analytically ! ! D187 D(11,10,13,3) -112.1647 calculate D2E/DX2 analytically ! ! D188 D(11,10,13,6) 96.8361 calculate D2E/DX2 analytically ! ! D189 D(11,10,13,14) 112.2954 calculate D2E/DX2 analytically ! ! D190 D(11,10,13,15) -4.0469 calculate D2E/DX2 analytically ! ! D191 D(11,10,13,22) 158.9227 calculate D2E/DX2 analytically ! ! D192 D(12,10,13,3) 134.7027 calculate D2E/DX2 analytically ! ! D193 D(12,10,13,6) -16.2965 calculate D2E/DX2 analytically ! ! D194 D(12,10,13,14) -0.8372 calculate D2E/DX2 analytically ! ! D195 D(12,10,13,15) -117.1794 calculate D2E/DX2 analytically ! ! D196 D(12,10,13,22) 45.7901 calculate D2E/DX2 analytically ! ! D197 D(10,11,15,1) -28.1298 calculate D2E/DX2 analytically ! ! D198 D(10,11,15,13) -4.8731 calculate D2E/DX2 analytically ! ! D199 D(10,11,17,8) 52.1255 calculate D2E/DX2 analytically ! ! D200 D(10,11,17,16) 15.5002 calculate D2E/DX2 analytically ! ! D201 D(18,11,17,8) 170.2779 calculate D2E/DX2 analytically ! ! D202 D(18,11,17,16) 133.6526 calculate D2E/DX2 analytically ! ! D203 D(22,13,14,1) -28.6477 calculate D2E/DX2 analytically ! ! D204 D(3,13,15,11) 89.0204 calculate D2E/DX2 analytically ! ! D205 D(3,13,15,17) 4.035 calculate D2E/DX2 analytically ! ! D206 D(3,13,15,18) -177.0958 calculate D2E/DX2 analytically ! ! D207 D(6,13,15,11) -43.869 calculate D2E/DX2 analytically ! ! D208 D(6,13,15,17) -128.8544 calculate D2E/DX2 analytically ! ! D209 D(6,13,15,18) 50.0148 calculate D2E/DX2 analytically ! ! D210 D(10,13,15,11) 1.7915 calculate D2E/DX2 analytically ! ! D211 D(10,13,15,17) -83.1939 calculate D2E/DX2 analytically ! ! D212 D(10,13,15,18) 95.6753 calculate D2E/DX2 analytically ! ! D213 D(14,13,15,11) -115.7842 calculate D2E/DX2 analytically ! ! D214 D(14,13,15,17) 159.2304 calculate D2E/DX2 analytically ! ! D215 D(14,13,15,18) -21.9004 calculate D2E/DX2 analytically ! ! D216 D(22,13,15,11) -14.8508 calculate D2E/DX2 analytically ! ! D217 D(22,13,15,17) -99.8362 calculate D2E/DX2 analytically ! ! D218 D(22,13,15,18) 79.033 calculate D2E/DX2 analytically ! ! D219 D(3,13,22,20) -0.0076 calculate D2E/DX2 analytically ! ! D220 D(3,13,22,23) 121.9751 calculate D2E/DX2 analytically ! ! D221 D(6,13,22,20) 154.4649 calculate D2E/DX2 analytically ! ! D222 D(6,13,22,23) -83.5524 calculate D2E/DX2 analytically ! ! D223 D(10,13,22,20) 92.1114 calculate D2E/DX2 analytically ! ! D224 D(10,13,22,23) -145.9059 calculate D2E/DX2 analytically ! ! D225 D(15,13,22,20) 112.5764 calculate D2E/DX2 analytically ! ! D226 D(15,13,22,23) -125.4408 calculate D2E/DX2 analytically ! ! D227 D(1,15,17,8) 6.8492 calculate D2E/DX2 analytically ! ! D228 D(1,15,17,16) -62.316 calculate D2E/DX2 analytically ! ! D229 D(13,15,17,8) 62.4464 calculate D2E/DX2 analytically ! ! D230 D(13,15,17,16) -6.7187 calculate D2E/DX2 analytically ! ! D231 D(18,15,17,8) -116.5464 calculate D2E/DX2 analytically ! ! D232 D(18,15,17,16) 174.2884 calculate D2E/DX2 analytically ! ! D233 D(2,16,17,11) -6.8264 calculate D2E/DX2 analytically ! ! D234 D(2,16,17,15) 62.3215 calculate D2E/DX2 analytically ! ! D235 D(3,16,17,11) -62.4278 calculate D2E/DX2 analytically ! ! D236 D(3,16,17,15) 6.7201 calculate D2E/DX2 analytically ! ! D237 D(19,16,17,11) 116.5654 calculate D2E/DX2 analytically ! ! D238 D(19,16,17,15) -174.2867 calculate D2E/DX2 analytically ! ! D239 D(2,20,22,1) 0.0013 calculate D2E/DX2 analytically ! ! D240 D(2,20,22,13) -49.7502 calculate D2E/DX2 analytically ! ! D241 D(2,20,22,14) -67.838 calculate D2E/DX2 analytically ! ! D242 D(2,20,22,23) -165.8278 calculate D2E/DX2 analytically ! ! D243 D(3,20,22,1) 49.7553 calculate D2E/DX2 analytically ! ! D244 D(3,20,22,13) 0.0038 calculate D2E/DX2 analytically ! ! D245 D(3,20,22,14) -18.084 calculate D2E/DX2 analytically ! ! D246 D(3,20,22,23) -116.0737 calculate D2E/DX2 analytically ! ! D247 D(4,20,22,1) 67.8472 calculate D2E/DX2 analytically ! ! D248 D(4,20,22,13) 18.0957 calculate D2E/DX2 analytically ! ! D249 D(4,20,22,14) 0.0079 calculate D2E/DX2 analytically ! ! D250 D(4,20,22,23) -97.9819 calculate D2E/DX2 analytically ! ! D251 D(21,20,22,1) 165.8301 calculate D2E/DX2 analytically ! ! D252 D(21,20,22,13) 116.0786 calculate D2E/DX2 analytically ! ! D253 D(21,20,22,14) 97.9908 calculate D2E/DX2 analytically ! ! D254 D(21,20,22,23) 0.0011 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385676 -1.362703 0.130942 2 6 0 -1.385032 1.363000 0.131725 3 6 0 0.353070 0.686680 -1.146631 4 1 0 0.029551 1.320804 -1.936433 5 1 0 -1.256978 2.422934 0.015882 6 1 0 -1.258118 -2.422627 0.014490 7 6 0 -0.931235 0.779114 1.458334 8 1 0 0.025863 1.177236 1.756978 9 1 0 -1.647317 1.123350 2.196659 10 6 0 -0.931674 -0.779800 1.457908 11 1 0 0.025169 -1.178649 1.756389 12 1 0 -1.648009 -1.124043 2.195984 13 6 0 0.352837 -0.686445 -1.146867 14 1 0 0.029170 -1.320194 -1.936915 15 6 0 1.420219 -1.144649 -0.227339 16 6 0 1.420631 1.144240 -0.227002 17 8 0 1.959760 -0.000384 0.361655 18 8 0 1.804038 -2.239337 0.043263 19 8 0 1.804859 2.238709 0.043895 20 6 0 -2.322838 0.699387 -0.614505 21 1 0 -2.889689 1.226100 -1.358023 22 6 0 -2.323161 -0.698219 -0.614918 23 1 0 -2.890242 -1.224227 -1.358759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.725702 0.000000 3 C 2.975803 2.261106 0.000000 4 H 3.671255 2.506013 1.063280 0.000000 5 H 3.789570 1.073908 2.637853 2.584837 0.000000 6 H 1.073905 3.789567 3.689434 4.413328 4.845561 7 C 2.560442 1.518798 2.905827 3.569451 2.211090 8 H 3.329823 2.160227 2.962879 3.696202 2.495769 9 H 3.242854 2.095276 3.920436 4.464676 2.568476 10 C 1.518793 2.560446 3.253422 4.105855 3.527430 11 H 2.160194 3.329891 3.466193 4.459172 4.200555 12 H 2.095274 3.242793 4.296058 5.086094 4.181721 13 C 2.261094 2.975770 1.373125 2.181049 3.689407 14 H 2.505919 3.671344 2.181056 2.640998 4.413457 15 C 2.837069 3.779770 2.310340 3.306572 4.467012 16 C 3.779979 2.836950 1.481473 2.210980 2.977187 17 O 3.619542 3.619297 2.308341 3.279093 4.042206 18 O 3.309147 4.811946 3.476022 4.443265 5.577396 19 O 4.812199 3.309076 2.435946 2.813533 3.067503 20 C 2.384571 1.369935 2.728334 2.769005 2.122276 21 H 3.343796 2.121811 3.294108 2.977497 2.446583 22 C 1.369936 2.384572 3.059882 3.370179 3.358012 23 H 2.121816 3.343791 3.770363 3.916131 4.225987 6 7 8 9 10 6 H 0.000000 7 C 3.527419 0.000000 8 H 4.200462 1.078762 0.000000 9 H 4.181781 1.084618 1.730825 0.000000 10 C 2.211086 1.558914 2.199161 2.163302 0.000000 11 H 2.495700 2.199177 2.355885 2.879279 1.078759 12 H 2.568511 2.163308 2.879316 2.247394 1.084617 13 C 2.637850 3.253272 3.465910 4.295945 2.905777 14 H 2.584657 4.105751 4.458925 5.086055 3.569324 15 C 2.977449 3.474435 3.357513 4.519886 2.916261 16 C 4.467276 2.916324 2.425416 3.909843 3.474794 17 O 4.042588 3.188757 2.659637 4.200121 3.188989 18 O 3.067772 4.312215 4.215649 5.277939 3.408166 19 O 5.577700 3.408411 2.688160 4.218523 4.312707 20 C 3.358011 2.497915 3.371746 2.922109 2.901419 21 H 4.225994 3.459365 4.266857 3.766937 3.973277 22 C 2.122276 2.901438 3.828986 3.417579 2.497899 23 H 2.446590 3.973298 4.896786 4.438128 3.459352 11 12 13 14 15 11 H 0.000000 12 H 1.730824 0.000000 13 C 2.962857 3.920399 0.000000 14 H 3.696018 4.464556 1.063285 0.000000 15 C 2.425386 3.909852 1.481482 2.210992 0.000000 16 C 3.358119 4.520235 2.310356 3.306570 2.288890 17 O 2.660118 4.200401 2.308359 3.279101 1.395479 18 O 2.687794 4.218379 2.435953 2.813554 1.191169 19 O 4.216427 5.278436 3.476033 4.443250 3.415937 20 C 3.829007 3.417476 3.059931 3.370374 4.190567 21 H 4.896813 4.438007 3.770463 3.916436 5.047198 22 C 3.371730 2.922041 2.728383 2.769114 3.789777 23 H 4.266831 3.766879 3.294187 2.977657 4.457188 16 17 18 19 20 16 C 0.000000 17 O 1.395472 0.000000 18 O 3.415939 2.266833 0.000000 19 O 1.191166 2.266826 4.478046 0.000000 20 C 3.789672 4.447833 5.108803 4.454311 0.000000 21 H 4.456991 5.289491 6.000328 5.002952 1.073110 22 C 4.190598 4.447929 4.454438 5.108828 1.397606 23 H 5.047191 5.289625 5.003237 6.000278 2.139194 21 22 23 21 H 0.000000 22 C 2.139197 0.000000 23 H 2.450327 1.073110 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373390 1.362749 0.106931 2 6 0 1.372957 -1.362953 0.107381 3 6 0 -0.386027 -0.686605 -1.142070 4 1 0 -0.075523 -1.320605 -1.937177 5 1 0 1.243089 -2.422882 -0.006470 6 1 0 1.243852 2.422678 -0.007269 7 6 0 0.941044 -0.779267 1.441363 8 1 0 -0.010973 -1.177498 1.755690 9 1 0 1.669223 -1.123542 2.167742 10 6 0 0.941363 0.779647 1.441126 11 1 0 -0.010461 1.178386 1.755387 12 1 0 1.669739 1.123851 2.167339 13 6 0 -0.385898 0.686521 -1.142136 14 1 0 -0.075342 1.320393 -1.937332 15 6 0 -1.438014 1.144530 -0.205083 16 6 0 -1.438252 -1.144360 -0.205028 17 8 0 -1.967690 0.000151 0.392579 18 8 0 -1.817400 2.239155 0.071946 19 8 0 -1.817884 -2.238891 0.072027 20 6 0 2.298289 -0.699178 -0.654121 21 1 0 2.852847 -1.225755 -1.406946 22 6 0 2.298503 0.698429 -0.654362 23 1 0 2.853209 1.224572 -1.407382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2024612 0.9006141 0.6863917 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2610252789 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 137 RedAO= T NBF= 137 NBsUse= 137 1.00D-06 NBFU= 137 Initial guess read from the checkpoint file: chk.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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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. Keep R1 ints in memory in canonical form, NReq=46074925. SCF Done: E(RHF) = -605.603590967 A.U. after 1 cycles Convg = 0.1050D-08 -V/T = 2.0019 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=45485437. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.41D-13 3.33D-08 XBig12= 4.75D+01 4.34D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.41D-13 3.33D-08 XBig12= 4.47D+00 4.54D-01. 3 vectors produced by pass 2 Test12= 1.41D-13 3.33D-08 XBig12= 4.33D-01 2.61D-01. 3 vectors produced by pass 3 Test12= 1.41D-13 3.33D-08 XBig12= 5.24D-02 9.51D-02. 3 vectors produced by pass 4 Test12= 1.41D-13 3.33D-08 XBig12= 1.18D-02 4.95D-02. 3 vectors produced by pass 5 Test12= 1.41D-13 3.33D-08 XBig12= 1.20D-03 9.79D-03. 3 vectors produced by pass 6 Test12= 1.41D-13 3.33D-08 XBig12= 1.73D-04 2.95D-03. 3 vectors produced by pass 7 Test12= 1.41D-13 3.33D-08 XBig12= 1.50D-05 9.84D-04. 3 vectors produced by pass 8 Test12= 1.41D-13 3.33D-08 XBig12= 1.11D-06 3.52D-04. 3 vectors produced by pass 9 Test12= 1.41D-13 3.33D-08 XBig12= 1.32D-07 1.14D-04. 3 vectors produced by pass 10 Test12= 1.41D-13 3.33D-08 XBig12= 6.64D-09 1.70D-05. 3 vectors produced by pass 11 Test12= 1.41D-13 3.33D-08 XBig12= 1.66D-10 2.81D-06. 2 vectors produced by pass 12 Test12= 1.41D-13 3.33D-08 XBig12= 1.27D-11 6.50D-07. 1 vectors produced by pass 13 Test12= 1.41D-13 3.33D-08 XBig12= 5.74D-13 2.61D-07. 1 vectors produced by pass 14 Test12= 1.41D-13 3.33D-08 XBig12= 2.30D-14 5.30D-08. Inverted reduced A of dimension 40 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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. Keep R1 ints in memory in canonical form, NReq=45485920. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 66 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 1.31D-01 9.59D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 1.82D-02 3.77D-02. 66 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 1.62D-04 2.32D-03. 66 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.82D-06 1.78D-04. 66 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 1.25D-08 1.24D-05. 66 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 7.52D-11 8.68D-07. 66 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 4.28D-13 6.72D-08. 12 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 1.97D-15 4.42D-09. Inverted reduced A of dimension 474 with in-core refinement. Isotropic polarizability for W= 0.000000 96.30 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.52377 -20.47537 -20.47487 -11.35487 -11.35395 Alpha occ. eigenvalues -- -11.22299 -11.22231 -11.22168 -11.22129 -11.19547 Alpha occ. eigenvalues -- -11.19509 -11.19397 -11.19361 -1.50662 -1.44281 Alpha occ. eigenvalues -- -1.39053 -1.17840 -1.11764 -1.04656 -1.04308 Alpha occ. eigenvalues -- -0.94136 -0.87702 -0.84842 -0.83777 -0.79475 Alpha occ. eigenvalues -- -0.73202 -0.70685 -0.69608 -0.69209 -0.65798 Alpha occ. eigenvalues -- -0.63648 -0.63104 -0.61809 -0.61490 -0.60938 Alpha occ. eigenvalues -- -0.57841 -0.57403 -0.57263 -0.51830 -0.51780 Alpha occ. eigenvalues -- -0.49787 -0.48470 -0.47221 -0.46049 -0.44080 Alpha occ. eigenvalues -- -0.35533 -0.32321 Alpha virt. eigenvalues -- 0.05801 0.09591 0.21744 0.22486 0.23864 Alpha virt. eigenvalues -- 0.27489 0.28348 0.28731 0.30203 0.30693 Alpha virt. eigenvalues -- 0.33306 0.33926 0.35533 0.36081 0.38319 Alpha virt. eigenvalues -- 0.38935 0.40583 0.41114 0.42103 0.44816 Alpha virt. eigenvalues -- 0.47681 0.49059 0.56541 0.57758 0.64798 Alpha virt. eigenvalues -- 0.67556 0.68333 0.72614 0.83606 0.88136 Alpha virt. eigenvalues -- 0.89031 0.90469 0.93508 0.94385 0.98048 Alpha virt. eigenvalues -- 0.98423 1.00140 1.01712 1.03185 1.03630 Alpha virt. eigenvalues -- 1.07184 1.07851 1.07981 1.10522 1.11755 Alpha virt. eigenvalues -- 1.13161 1.16336 1.18553 1.21666 1.23289 Alpha virt. eigenvalues -- 1.26246 1.26633 1.29430 1.29754 1.30162 Alpha virt. eigenvalues -- 1.32040 1.33769 1.34172 1.35392 1.38452 Alpha virt. eigenvalues -- 1.40049 1.42187 1.43188 1.50876 1.54286 Alpha virt. eigenvalues -- 1.60825 1.64324 1.70223 1.76956 1.77237 Alpha virt. eigenvalues -- 1.82417 1.88873 1.90560 1.93163 1.93637 Alpha virt. eigenvalues -- 1.96289 1.96591 2.00673 2.02863 2.09147 Alpha virt. eigenvalues -- 2.14228 2.16488 2.32295 2.43089 2.51563 Alpha virt. eigenvalues -- 2.64031 3.29675 3.57298 3.74214 3.96338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.466177 -0.041903 -0.019613 0.000603 0.000028 0.397149 2 C -0.041903 5.466185 0.045845 -0.009598 0.397142 0.000028 3 C -0.019613 0.045845 5.966488 0.395176 -0.009894 0.000444 4 H 0.000603 -0.009598 0.395176 0.378357 0.000215 -0.000007 5 H 0.000028 0.397142 -0.009894 0.000215 0.415127 0.000001 6 H 0.397149 0.000028 0.000444 -0.000007 0.000001 0.415133 7 C -0.063613 0.263961 -0.015604 0.000205 -0.033051 0.002204 8 H 0.002905 -0.042837 -0.004788 0.000035 -0.000601 -0.000038 9 H 0.003722 -0.053616 0.001203 0.000001 -0.000869 -0.000021 10 C 0.263961 -0.063613 -0.002603 0.000012 0.002204 -0.033051 11 H -0.042841 0.002905 0.000572 -0.000008 -0.000038 -0.000602 12 H -0.053618 0.003721 -0.000018 0.000001 -0.000021 -0.000869 13 C 0.045838 -0.019615 0.187590 -0.024575 0.000445 -0.009892 14 H -0.009600 0.000603 -0.024576 -0.000121 -0.000007 0.000215 15 C -0.005625 0.001191 -0.075628 0.002258 -0.000021 0.000761 16 C 0.001191 -0.005633 0.145240 -0.025826 0.000762 -0.000021 17 O -0.000439 -0.000440 -0.104331 0.001393 0.000022 0.000022 18 O -0.000234 0.000001 0.003662 -0.000003 0.000000 0.001400 19 O 0.000001 -0.000235 -0.082088 -0.000914 0.001401 0.000000 20 C -0.103394 0.441792 -0.026710 -0.005090 -0.036377 0.003161 21 H 0.002528 -0.036916 0.000890 0.000138 -0.002021 -0.000032 22 C 0.441794 -0.103394 -0.030525 -0.000013 0.003161 -0.036379 23 H -0.036915 0.002528 -0.000005 0.000000 -0.000032 -0.002021 7 8 9 10 11 12 1 C -0.063613 0.002905 0.003722 0.263961 -0.042841 -0.053618 2 C 0.263961 -0.042837 -0.053616 -0.063613 0.002905 0.003721 3 C -0.015604 -0.004788 0.001203 -0.002603 0.000572 -0.000018 4 H 0.000205 0.000035 0.000001 0.000012 -0.000008 0.000001 5 H -0.033051 -0.000601 -0.000869 0.002204 -0.000038 -0.000021 6 H 0.002204 -0.000038 -0.000021 -0.033051 -0.000602 -0.000869 7 C 5.494927 0.380076 0.396874 0.219291 -0.032857 -0.043432 8 H 0.380076 0.457496 -0.025152 -0.032860 -0.004035 0.001859 9 H 0.396874 -0.025152 0.472108 -0.043432 0.001858 -0.006041 10 C 0.219291 -0.032860 -0.043432 5.494938 0.380073 0.396880 11 H -0.032857 -0.004035 0.001858 0.380073 0.457501 -0.025154 12 H -0.043432 0.001859 -0.006041 0.396880 -0.025154 0.472107 13 C -0.002606 0.000573 -0.000018 -0.015605 -0.004789 0.001203 14 H 0.000012 -0.000008 0.000001 0.000205 0.000035 0.000001 15 C 0.002129 -0.000185 0.000004 -0.018067 0.002832 0.000034 16 C -0.018058 0.002826 0.000034 0.002130 -0.000185 0.000004 17 O 0.000840 0.000593 0.000026 0.000840 0.000586 0.000026 18 O 0.000035 -0.000009 0.000000 -0.002745 0.003008 -0.000020 19 O -0.002741 0.003000 -0.000020 0.000035 -0.000009 0.000000 20 C -0.105594 0.003844 -0.001967 0.009921 -0.000265 0.000167 21 H 0.001922 -0.000026 -0.000026 -0.000001 0.000001 -0.000006 22 C 0.009921 -0.000264 0.000166 -0.105599 0.003845 -0.001968 23 H -0.000001 0.000001 -0.000006 0.001922 -0.000026 -0.000026 13 14 15 16 17 18 1 C 0.045838 -0.009600 -0.005625 0.001191 -0.000439 -0.000234 2 C -0.019615 0.000603 0.001191 -0.005633 -0.000440 0.000001 3 C 0.187590 -0.024576 -0.075628 0.145240 -0.104331 0.003662 4 H -0.024575 -0.000121 0.002258 -0.025826 0.001393 -0.000003 5 H 0.000445 -0.000007 -0.000021 0.000762 0.000022 0.000000 6 H -0.009892 0.000215 0.000761 -0.000021 0.000022 0.001400 7 C -0.002606 0.000012 0.002129 -0.018058 0.000840 0.000035 8 H 0.000573 -0.000008 -0.000185 0.002826 0.000593 -0.000009 9 H -0.000018 0.000001 0.000004 0.000034 0.000026 0.000000 10 C -0.015605 0.000205 -0.018067 0.002130 0.000840 -0.002745 11 H -0.004789 0.000035 0.002832 -0.000185 0.000586 0.003008 12 H 0.001203 0.000001 0.000034 0.000004 0.000026 -0.000020 13 C 5.966467 0.395178 0.145254 -0.075616 -0.104336 -0.082085 14 H 0.395178 0.378356 -0.025826 0.002257 0.001393 -0.000914 15 C 0.145254 -0.025826 4.406651 -0.082190 0.185090 0.565237 16 C -0.075616 0.002257 -0.082190 4.406657 0.185069 -0.001273 17 O -0.104336 0.001393 0.185090 0.185069 8.639995 -0.045024 18 O -0.082085 -0.000914 0.565237 -0.001273 -0.045024 8.142100 19 O 0.003663 -0.000003 -0.001274 0.565257 -0.045026 -0.000001 20 C -0.030521 -0.000013 0.000285 0.000025 -0.000014 0.000002 21 H -0.000005 0.000000 0.000002 -0.000020 0.000000 0.000000 22 C -0.026708 -0.005090 0.000026 0.000285 -0.000014 0.000030 23 H 0.000890 0.000138 -0.000020 0.000002 0.000000 0.000000 19 20 21 22 23 1 C 0.000001 -0.103394 0.002528 0.441794 -0.036915 2 C -0.000235 0.441792 -0.036916 -0.103394 0.002528 3 C -0.082088 -0.026710 0.000890 -0.030525 -0.000005 4 H -0.000914 -0.005090 0.000138 -0.000013 0.000000 5 H 0.001401 -0.036377 -0.002021 0.003161 -0.000032 6 H 0.000000 0.003161 -0.000032 -0.036379 -0.002021 7 C -0.002741 -0.105594 0.001922 0.009921 -0.000001 8 H 0.003000 0.003844 -0.000026 -0.000264 0.000001 9 H -0.000020 -0.001967 -0.000026 0.000166 -0.000006 10 C 0.000035 0.009921 -0.000001 -0.105599 0.001922 11 H -0.000009 -0.000265 0.000001 0.003845 -0.000026 12 H 0.000000 0.000167 -0.000006 -0.001968 -0.000026 13 C 0.003663 -0.030521 -0.000005 -0.026708 0.000890 14 H -0.000003 -0.000013 0.000000 -0.005090 0.000138 15 C -0.001274 0.000285 0.000002 0.000026 -0.000020 16 C 0.565257 0.000025 -0.000020 0.000285 0.000002 17 O -0.045026 -0.000014 0.000000 -0.000014 0.000000 18 O -0.000001 0.000002 0.000000 0.000030 0.000000 19 O 8.142083 0.000030 0.000000 0.000002 0.000000 20 C 0.000030 5.267006 0.404828 0.421775 -0.034956 21 H 0.000000 0.404828 0.422461 -0.034955 -0.001636 22 C 0.000002 0.421775 -0.034955 5.267009 0.404828 23 H 0.000000 -0.034956 -0.001636 0.404828 0.422464 Mulliken atomic charges: 1 1 C -0.248100 2 C -0.248104 3 C -0.350727 4 H 0.287761 5 H 0.262425 6 H 0.262416 7 C -0.454841 8 H 0.257600 9 H 0.255172 10 C -0.454835 11 H 0.257594 12 H 0.255170 13 C -0.350730 14 H 0.287764 15 C 0.897081 16 C 0.897082 17 O -0.716272 18 O -0.583167 19 O -0.583161 20 C -0.207937 21 H 0.242873 22 C -0.207933 23 H 0.242870 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014316 2 C 0.014321 3 C -0.062966 7 C 0.057930 10 C 0.057929 13 C -0.062966 15 C 0.897081 16 C 0.897082 17 O -0.716272 18 O -0.583167 19 O -0.583161 20 C 0.034935 22 C 0.034938 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.060207 2 C -0.060226 3 C -0.090015 4 H 0.039304 5 H 0.038249 6 H 0.038241 7 C 0.049100 8 H 0.028686 9 H 0.008259 10 C 0.049113 11 H 0.028679 12 H 0.008252 13 C -0.090021 14 H 0.039305 15 C 1.222256 16 C 1.222272 17 O -0.869315 18 O -0.765472 19 O -0.765475 20 C -0.094069 21 H 0.058596 22 C -0.094107 23 H 0.058595 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021966 2 C -0.021977 3 C -0.050710 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.086044 8 H 0.000000 9 H 0.000000 10 C 0.086044 11 H 0.000000 12 H 0.000000 13 C -0.050716 14 H 0.000000 15 C 1.222256 16 C 1.222272 17 O -0.869315 18 O -0.765472 19 O -0.765475 20 C -0.035473 21 H 0.000000 22 C -0.035512 23 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1847.7684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5117 Y= -0.0005 Z= -2.2070 Tot= 5.9372 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.0138 YY= -84.6367 ZZ= -70.1105 XY= -0.0003 XZ= 2.0840 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7601 YY= -4.3831 ZZ= 10.1432 XY= -0.0003 XZ= 2.0840 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5457 YYY= -0.0080 ZZZ= 1.6735 XYY= 30.7242 XXY= 0.0065 XXZ= -14.3838 XZZ= 0.5373 YZZ= 0.0006 YYZ= -5.9624 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1224.1718 YYYY= -857.5657 ZZZZ= -408.6118 XXXY= -0.0127 XXXZ= -12.9262 YYYX= 0.0037 YYYZ= 0.0009 ZZZX= -7.5799 ZZZY= -0.0021 XXYY= -375.5522 XXZZ= -245.9901 YYZZ= -186.0516 XXYZ= 0.0049 YYXZ= -0.9663 ZZXY= 0.0012 N-N= 8.242610252789D+02 E-N=-3.065643448916D+03 KE= 6.044439423765D+02 Exact polarizability: 102.630 0.002 111.381 -5.222 -0.001 74.876 Approx polarizability: 99.846 0.002 122.586 -7.918 -0.003 70.647 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 --- -646.7523 -5.5819 -4.1528 -2.9940 -0.0008 0.0003 Low frequencies --- 0.0005 41.5142 131.1818 ****** 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 -- -646.7523 41.5083 131.1817 Red. masses -- 7.8708 4.4487 6.9127 Frc consts -- 1.9397 0.0045 0.0701 IR Inten -- 67.7663 0.5142 0.0050 Raman Activ -- 123.4944 0.4880 3.1657 Depolar (P) -- 0.5605 0.7500 0.7500 Depolar (U) -- 0.7183 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.17 0.11 0.04 -0.11 -0.19 0.04 -0.06 2 6 0.33 -0.09 0.17 -0.11 0.04 0.11 0.19 0.04 0.06 3 6 -0.29 0.11 -0.23 0.02 0.02 -0.03 -0.02 -0.15 0.04 4 1 0.21 -0.04 0.10 0.05 0.07 -0.04 0.00 -0.20 0.08 5 1 0.13 -0.06 0.07 -0.17 0.04 0.20 0.35 0.02 0.09 6 1 0.13 0.06 0.07 0.17 0.04 -0.20 -0.35 0.02 -0.09 7 6 0.01 0.00 0.00 -0.11 0.19 0.05 0.04 0.03 0.01 8 1 -0.02 -0.01 -0.10 -0.18 0.35 0.02 0.03 -0.01 -0.07 9 1 -0.10 0.03 0.13 -0.19 0.13 0.11 -0.01 0.08 0.09 10 6 0.01 0.00 0.00 0.11 0.19 -0.05 -0.04 0.03 -0.01 11 1 -0.02 0.01 -0.10 0.18 0.35 -0.02 -0.03 -0.01 0.07 12 1 -0.10 -0.03 0.13 0.20 0.13 -0.11 0.01 0.08 -0.09 13 6 -0.29 -0.11 -0.23 -0.02 0.02 0.03 0.02 -0.15 -0.04 14 1 0.21 0.04 0.10 -0.05 0.07 0.04 0.00 -0.20 -0.08 15 6 -0.03 -0.01 0.00 0.00 -0.05 0.08 0.11 -0.06 0.02 16 6 -0.03 0.01 0.00 0.00 -0.05 -0.08 -0.11 -0.06 -0.02 17 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.00 0.00 18 8 0.02 0.00 0.00 0.01 -0.07 0.18 0.32 -0.01 0.11 19 8 0.02 0.00 0.00 -0.01 -0.07 -0.18 -0.32 -0.01 -0.11 20 6 -0.04 -0.10 0.04 -0.05 -0.09 0.07 0.10 0.14 0.04 21 1 -0.21 0.00 -0.15 -0.07 -0.19 0.12 0.18 0.18 0.07 22 6 -0.04 0.10 0.04 0.05 -0.09 -0.07 -0.10 0.14 -0.04 23 1 -0.21 0.00 -0.15 0.07 -0.19 -0.12 -0.18 0.18 -0.07 4 5 6 A A A Frequencies -- 154.9799 192.5820 230.0981 Red. masses -- 8.9887 13.6457 5.5477 Frc consts -- 0.1272 0.2982 0.1731 IR Inten -- 6.3300 0.2308 0.8744 Raman Activ -- 1.5779 0.1597 2.2051 Depolar (P) -- 0.4323 0.7499 0.7500 Depolar (U) -- 0.6037 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.02 -0.08 0.00 0.01 0.23 0.13 0.19 2 6 0.18 0.00 0.02 -0.08 0.00 0.01 -0.23 0.13 -0.19 3 6 0.05 0.00 0.19 -0.02 0.00 -0.10 0.04 -0.12 0.06 4 1 0.05 0.02 0.17 -0.09 0.00 -0.13 -0.08 -0.15 0.02 5 1 0.20 -0.01 0.04 -0.08 0.00 0.00 -0.25 0.14 -0.23 6 1 0.20 0.01 0.04 -0.08 0.00 0.00 0.25 0.14 0.23 7 6 0.23 0.00 0.03 -0.12 0.00 0.00 -0.08 0.05 -0.09 8 1 0.22 0.02 0.04 -0.12 0.02 0.01 -0.09 0.12 -0.04 9 1 0.24 -0.01 0.02 -0.12 0.00 0.00 -0.05 -0.10 -0.20 10 6 0.23 0.00 0.03 -0.12 0.00 0.00 0.08 0.05 0.09 11 1 0.22 -0.02 0.04 -0.12 -0.02 0.01 0.09 0.12 0.04 12 1 0.24 0.01 0.02 -0.12 0.00 0.00 0.05 -0.10 0.20 13 6 0.05 0.00 0.19 -0.02 0.00 -0.10 -0.04 -0.12 -0.06 14 1 0.05 -0.02 0.17 -0.09 0.00 -0.13 0.08 -0.15 -0.02 15 6 -0.12 -0.01 0.03 0.13 -0.01 0.04 0.04 -0.07 -0.06 16 6 -0.12 0.01 0.03 0.13 0.01 0.04 -0.04 -0.07 0.06 17 8 -0.11 0.00 0.04 0.60 0.00 0.50 0.00 -0.05 0.00 18 8 -0.33 -0.02 -0.20 -0.15 -0.04 -0.23 0.10 -0.05 -0.06 19 8 -0.33 0.02 -0.19 -0.15 0.04 -0.23 -0.10 -0.05 0.06 20 6 0.12 0.00 -0.05 -0.07 0.00 0.03 -0.10 0.10 -0.09 21 1 0.07 0.00 -0.08 -0.05 0.00 0.04 -0.16 0.12 -0.15 22 6 0.12 0.00 -0.05 -0.07 0.00 0.03 0.10 0.10 0.09 23 1 0.07 0.00 -0.08 -0.05 0.00 0.04 0.16 0.12 0.15 7 8 9 A A A Frequencies -- 262.5563 264.9976 403.1317 Red. masses -- 1.9054 3.7375 3.4679 Frc consts -- 0.0774 0.1546 0.3321 IR Inten -- 0.0136 3.6652 5.7532 Raman Activ -- 0.7829 4.9269 12.2053 Depolar (P) -- 0.7500 0.7460 0.4463 Depolar (U) -- 0.8571 0.8545 0.6172 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.07 0.00 0.09 0.10 0.02 0.04 2 6 -0.04 0.00 0.00 -0.07 0.00 0.09 0.10 -0.02 0.04 3 6 0.02 0.00 0.02 0.03 0.00 -0.02 0.09 0.01 0.15 4 1 0.00 0.00 0.01 0.05 0.00 0.00 0.10 0.00 0.17 5 1 -0.10 0.01 0.01 -0.10 0.01 0.11 0.16 -0.03 0.08 6 1 0.10 0.01 -0.01 -0.10 -0.01 0.11 0.16 0.03 0.08 7 6 0.16 0.03 0.05 0.14 0.00 0.16 -0.15 0.01 -0.05 8 1 0.30 -0.13 0.29 0.16 0.01 0.28 -0.20 0.00 -0.25 9 1 0.41 0.23 -0.11 0.24 -0.02 0.05 -0.32 0.01 0.13 10 6 -0.16 0.03 -0.05 0.14 0.00 0.16 -0.15 -0.01 -0.05 11 1 -0.30 -0.13 -0.30 0.16 -0.01 0.27 -0.20 0.00 -0.25 12 1 -0.41 0.23 0.11 0.24 0.02 0.05 -0.32 -0.01 0.13 13 6 -0.02 0.00 -0.02 0.03 0.00 -0.02 0.09 -0.01 0.15 14 1 0.00 0.00 -0.01 0.05 0.00 0.00 0.10 0.00 0.17 15 6 0.00 0.00 -0.01 0.03 0.00 -0.05 0.03 0.00 0.06 16 6 0.00 0.00 0.01 0.03 0.00 -0.05 0.03 0.00 0.06 17 8 0.00 -0.01 0.00 0.01 0.00 -0.05 -0.05 0.00 0.04 18 8 0.03 0.00 0.05 0.05 0.02 -0.07 0.06 0.04 -0.07 19 8 -0.03 0.00 -0.05 0.05 -0.02 -0.07 0.06 -0.04 -0.07 20 6 -0.05 -0.04 -0.04 -0.21 0.00 -0.08 -0.08 0.00 -0.13 21 1 -0.11 -0.04 -0.08 -0.39 0.00 -0.21 -0.21 -0.01 -0.22 22 6 0.05 -0.04 0.04 -0.21 0.00 -0.08 -0.08 0.00 -0.13 23 1 0.11 -0.04 0.08 -0.39 0.00 -0.21 -0.21 0.01 -0.22 10 11 12 A A A Frequencies -- 436.1634 483.8850 587.9672 Red. masses -- 8.3274 6.0068 4.0968 Frc consts -- 0.9334 0.8287 0.8344 IR Inten -- 11.1178 0.3542 0.2442 Raman Activ -- 1.5486 10.3961 5.7790 Depolar (P) -- 0.7482 0.7500 0.7500 Depolar (U) -- 0.8560 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.06 0.05 0.00 -0.02 -0.01 -0.03 0.15 2 6 -0.07 0.00 -0.06 -0.05 0.00 0.02 0.01 -0.03 -0.15 3 6 -0.18 0.03 0.07 0.24 -0.04 0.27 0.02 -0.03 0.02 4 1 -0.23 -0.01 0.08 0.21 -0.19 0.38 -0.04 -0.06 0.02 5 1 -0.15 0.02 -0.12 0.03 -0.01 -0.03 -0.03 -0.05 0.07 6 1 -0.15 -0.02 -0.12 -0.03 -0.01 0.03 0.03 -0.05 -0.07 7 6 0.07 -0.01 -0.02 -0.03 -0.11 0.04 0.03 0.15 -0.16 8 1 0.11 0.00 0.11 -0.06 -0.06 0.03 0.08 0.09 -0.11 9 1 0.17 0.01 -0.12 -0.06 -0.12 0.06 0.09 0.09 -0.25 10 6 0.07 0.01 -0.02 0.03 -0.11 -0.04 -0.03 0.15 0.16 11 1 0.11 0.00 0.11 0.06 -0.06 -0.03 -0.08 0.09 0.11 12 1 0.17 -0.01 -0.12 0.06 -0.12 -0.06 -0.09 0.09 0.25 13 6 -0.18 -0.03 0.07 -0.24 -0.04 -0.27 -0.02 -0.03 -0.02 14 1 -0.23 0.01 0.08 -0.21 -0.19 -0.38 0.04 -0.06 -0.02 15 6 -0.07 0.01 0.08 -0.13 0.07 -0.14 -0.02 0.02 -0.01 16 6 -0.07 -0.01 0.08 0.13 0.07 0.14 0.02 0.02 0.01 17 8 -0.19 0.00 0.22 0.00 0.06 0.00 0.00 0.03 0.00 18 8 0.22 0.20 -0.24 -0.03 0.04 0.14 -0.02 0.02 0.03 19 8 0.22 -0.20 -0.24 0.03 0.04 -0.14 0.02 0.02 -0.03 20 6 0.07 -0.01 0.10 0.02 0.02 0.08 0.20 -0.14 0.00 21 1 0.20 0.01 0.18 0.05 -0.03 0.13 0.47 -0.06 0.14 22 6 0.07 0.01 0.10 -0.02 0.02 -0.08 -0.20 -0.14 0.00 23 1 0.20 -0.01 0.18 -0.05 -0.03 -0.13 -0.47 -0.06 -0.14 13 14 15 A A A Frequencies -- 619.2842 635.1985 648.8149 Red. masses -- 3.0792 5.8138 4.5394 Frc consts -- 0.6958 1.3821 1.1259 IR Inten -- 0.5122 0.0779 11.1117 Raman Activ -- 3.9291 16.4448 1.2430 Depolar (P) -- 0.7500 0.2759 0.7500 Depolar (U) -- 0.8571 0.4325 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 0.02 -0.03 0.30 -0.02 0.08 0.04 0.00 2 6 -0.12 0.04 -0.02 -0.03 -0.30 -0.02 -0.08 0.04 0.00 3 6 0.05 0.07 -0.05 0.06 0.02 0.05 -0.20 -0.12 0.01 4 1 0.11 0.19 -0.13 0.12 0.00 0.10 -0.36 -0.28 0.08 5 1 -0.02 0.03 -0.05 -0.10 -0.28 -0.14 0.02 0.03 -0.03 6 1 0.02 0.03 0.05 -0.10 0.28 -0.14 -0.02 0.03 0.03 7 6 0.00 -0.07 0.04 0.07 -0.06 -0.20 -0.01 -0.05 0.03 8 1 0.07 -0.10 0.22 0.11 0.02 0.05 0.04 -0.07 0.16 9 1 0.18 -0.04 -0.12 0.16 0.12 -0.22 0.12 -0.02 -0.08 10 6 0.00 -0.07 -0.04 0.07 0.06 -0.20 0.01 -0.05 -0.03 11 1 -0.07 -0.10 -0.22 0.11 -0.02 0.05 -0.04 -0.07 -0.16 12 1 -0.18 -0.04 0.12 0.16 -0.12 -0.22 -0.12 -0.02 0.08 13 6 -0.05 0.07 0.05 0.06 -0.02 0.05 0.20 -0.12 -0.01 14 1 -0.11 0.19 0.13 0.12 0.00 0.10 0.36 -0.28 -0.08 15 6 -0.01 -0.05 0.05 0.06 -0.05 0.05 0.15 0.09 -0.05 16 6 0.01 -0.05 -0.05 0.06 0.05 0.05 -0.15 0.09 0.05 17 8 0.00 -0.06 0.00 -0.03 0.00 -0.03 0.00 0.10 0.00 18 8 0.06 0.01 -0.07 -0.01 -0.07 -0.01 -0.12 -0.05 0.09 19 8 -0.06 0.01 0.07 -0.01 0.07 -0.01 0.12 -0.05 -0.09 20 6 0.09 0.04 0.18 -0.15 -0.03 0.18 0.03 0.06 0.12 21 1 0.28 -0.06 0.39 -0.08 0.20 0.06 0.13 -0.01 0.25 22 6 -0.09 0.04 -0.18 -0.15 0.03 0.18 -0.03 0.06 -0.12 23 1 -0.28 -0.06 -0.39 -0.08 -0.20 0.06 -0.13 -0.01 -0.25 16 17 18 A A A Frequencies -- 685.7999 791.4781 810.3225 Red. masses -- 10.5913 8.3393 3.3215 Frc consts -- 2.9349 3.0779 1.2850 IR Inten -- 1.7356 20.7445 3.3910 Raman Activ -- 10.3256 0.4382 6.1737 Depolar (P) -- 0.1273 0.7500 0.3453 Depolar (U) -- 0.2258 0.8571 0.5134 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 0.01 -0.04 0.00 0.00 -0.01 -0.06 -0.02 2 6 0.02 -0.11 0.01 0.04 0.00 0.00 -0.01 0.06 -0.02 3 6 0.00 -0.05 0.05 -0.12 0.35 0.15 -0.04 0.03 -0.02 4 1 0.20 0.21 -0.08 -0.03 0.30 0.24 -0.05 0.03 -0.02 5 1 0.13 -0.13 0.05 -0.11 0.03 -0.06 -0.38 0.14 -0.25 6 1 0.13 0.13 0.05 0.11 0.03 0.06 -0.38 -0.14 -0.25 7 6 0.02 -0.02 -0.05 0.01 0.00 -0.01 -0.03 -0.01 0.00 8 1 0.00 0.06 -0.04 -0.01 0.01 -0.09 0.02 -0.09 0.06 9 1 -0.01 0.01 -0.01 -0.07 -0.01 0.05 0.04 0.05 -0.04 10 6 0.02 0.02 -0.05 -0.01 0.00 0.01 -0.03 0.01 0.00 11 1 0.00 -0.06 -0.04 0.01 0.01 0.09 0.02 0.09 0.06 12 1 -0.01 -0.01 -0.01 0.07 -0.01 -0.05 0.04 -0.05 -0.04 13 6 0.00 0.05 0.05 0.12 0.35 -0.15 -0.04 -0.03 -0.02 14 1 0.20 -0.21 -0.08 0.03 0.30 -0.24 -0.05 -0.03 -0.02 15 6 -0.03 0.36 -0.06 0.13 -0.04 -0.28 0.19 0.05 0.18 16 6 -0.03 -0.36 -0.06 -0.13 -0.04 0.28 0.19 -0.05 0.18 17 8 0.21 0.00 -0.13 0.00 -0.03 0.00 -0.04 0.00 -0.13 18 8 -0.10 0.39 0.09 0.08 -0.21 -0.01 -0.06 0.02 -0.04 19 8 -0.10 -0.39 0.09 -0.08 -0.21 0.01 -0.06 -0.02 -0.04 20 6 -0.05 0.00 0.03 0.04 -0.03 -0.01 0.05 -0.02 0.03 21 1 0.03 0.06 0.04 0.07 -0.01 -0.01 -0.30 0.00 -0.25 22 6 -0.05 0.00 0.03 -0.04 -0.03 0.01 0.05 0.02 0.03 23 1 0.03 -0.06 0.04 -0.06 -0.01 0.01 -0.30 0.00 -0.25 19 20 21 A A A Frequencies -- 819.1265 847.8247 861.2306 Red. masses -- 1.4668 6.5398 3.5504 Frc consts -- 0.5799 2.7697 1.5515 IR Inten -- 131.6005 1.6515 12.0098 Raman Activ -- 7.6381 10.2460 16.6283 Depolar (P) -- 0.2210 0.7500 0.0219 Depolar (U) -- 0.3620 0.8571 0.0430 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 -0.02 0.04 -0.01 -0.03 -0.14 0.10 2 6 0.01 -0.04 -0.01 0.02 0.04 0.01 -0.03 0.14 0.10 3 6 -0.02 -0.02 -0.03 0.14 0.02 0.17 -0.02 0.01 0.00 4 1 -0.29 0.01 -0.16 0.33 0.03 0.25 0.11 -0.03 0.09 5 1 0.37 -0.11 0.21 -0.16 0.07 -0.04 0.07 0.11 0.40 6 1 0.37 0.11 0.21 0.16 0.07 0.04 0.07 -0.11 0.40 7 6 -0.02 0.00 0.04 0.04 -0.01 0.00 0.05 0.21 -0.17 8 1 0.02 -0.05 0.10 0.00 -0.04 -0.16 0.09 0.21 -0.09 9 1 0.04 0.02 -0.02 -0.04 -0.01 0.08 0.06 0.17 -0.20 10 6 -0.02 0.00 0.04 -0.04 -0.01 0.00 0.05 -0.21 -0.17 11 1 0.02 0.05 0.10 0.00 -0.04 0.16 0.08 -0.21 -0.09 12 1 0.04 -0.02 -0.02 0.04 -0.01 -0.08 0.06 -0.17 -0.19 13 6 -0.02 0.02 -0.03 -0.14 0.02 -0.17 -0.02 -0.01 0.00 14 1 -0.29 -0.01 -0.16 -0.33 0.03 -0.25 0.11 0.03 0.09 15 6 0.07 0.01 0.07 0.33 0.03 0.27 0.03 0.00 0.02 16 6 0.07 -0.01 0.07 -0.33 0.03 -0.27 0.03 0.00 0.02 17 8 -0.03 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 -0.02 18 8 -0.01 0.00 -0.02 -0.07 -0.04 -0.07 -0.01 0.00 -0.01 19 8 -0.01 0.00 -0.02 0.07 -0.04 0.07 -0.01 0.00 -0.01 20 6 -0.04 0.02 -0.05 0.04 -0.04 -0.02 -0.07 0.01 0.04 21 1 0.31 -0.04 0.25 -0.05 -0.01 -0.11 0.04 -0.11 0.21 22 6 -0.04 -0.02 -0.05 -0.04 -0.04 0.02 -0.07 -0.01 0.04 23 1 0.31 0.04 0.25 0.05 -0.01 0.11 0.04 0.11 0.21 22 23 24 A A A Frequencies -- 896.6610 926.1338 937.6641 Red. masses -- 1.1942 7.1362 1.7644 Frc consts -- 0.5657 3.6063 0.9140 IR Inten -- 4.3397 1.1663 0.9973 Raman Activ -- 10.1433 4.0368 16.0093 Depolar (P) -- 0.4436 0.5368 0.7500 Depolar (U) -- 0.6145 0.6986 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.01 -0.01 0.03 0.02 -0.11 0.04 2 6 0.01 0.02 0.00 0.01 0.01 0.03 -0.03 -0.11 -0.04 3 6 -0.01 0.02 0.02 0.27 -0.03 -0.28 0.05 0.02 0.01 4 1 0.24 -0.02 0.16 0.15 -0.14 -0.27 -0.09 0.09 -0.10 5 1 0.04 0.02 0.00 0.08 -0.01 0.07 0.50 -0.21 0.20 6 1 0.04 -0.02 0.00 0.09 0.01 0.07 -0.50 -0.21 -0.20 7 6 -0.07 -0.02 0.00 -0.03 0.01 -0.02 -0.04 0.04 0.00 8 1 0.15 -0.34 0.28 0.07 -0.11 0.11 -0.01 0.09 0.17 9 1 0.27 0.26 -0.21 0.11 0.14 -0.10 0.06 0.09 -0.07 10 6 -0.07 0.02 0.00 -0.03 -0.01 -0.02 0.04 0.04 0.00 11 1 0.15 0.34 0.28 0.07 0.11 0.11 0.01 0.09 -0.17 12 1 0.27 -0.26 -0.21 0.11 -0.14 -0.10 -0.06 0.09 0.07 13 6 -0.01 -0.02 0.02 0.27 0.03 -0.28 -0.05 0.02 -0.01 14 1 0.24 0.02 0.16 0.15 0.14 -0.27 0.09 0.09 0.10 15 6 -0.01 0.00 -0.01 -0.01 0.06 0.06 0.05 0.01 0.00 16 6 -0.01 0.00 -0.01 -0.01 -0.06 0.06 -0.05 0.01 0.00 17 8 0.02 0.00 0.00 -0.28 0.00 0.27 0.00 0.01 0.00 18 8 0.00 0.00 0.00 -0.05 0.09 0.03 -0.01 -0.01 0.00 19 8 0.00 0.00 0.00 -0.05 -0.09 0.03 0.01 -0.01 0.00 20 6 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.08 0.05 -0.02 21 1 0.05 -0.06 0.05 -0.19 0.03 -0.13 0.15 0.06 0.14 22 6 0.00 0.01 -0.02 0.00 -0.01 0.02 0.08 0.05 0.02 23 1 0.05 0.06 0.05 -0.19 -0.03 -0.13 -0.15 0.06 -0.14 25 26 27 A A A Frequencies -- 952.8197 973.8330 1009.9915 Red. masses -- 2.3931 1.2465 7.6581 Frc consts -- 1.2801 0.6965 4.6026 IR Inten -- 3.3677 21.6182 101.4147 Raman Activ -- 1.5012 23.3778 0.1565 Depolar (P) -- 0.7500 0.5487 0.7500 Depolar (U) -- 0.8571 0.7086 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.09 -0.02 0.01 -0.04 0.00 0.03 -0.02 2 6 0.00 -0.07 -0.09 -0.02 -0.01 -0.04 0.00 0.03 0.02 3 6 0.01 -0.01 -0.01 0.00 0.02 -0.03 0.14 -0.04 -0.14 4 1 -0.07 0.02 -0.06 0.46 -0.09 0.26 0.27 0.25 -0.33 5 1 -0.21 -0.02 -0.33 -0.09 0.00 -0.07 -0.05 0.04 -0.01 6 1 0.21 -0.02 0.33 -0.09 0.00 -0.07 0.05 0.04 0.01 7 6 -0.03 0.02 0.19 0.02 0.00 0.04 0.01 -0.01 -0.01 8 1 -0.11 0.21 0.18 -0.07 0.14 -0.05 0.01 -0.02 -0.03 9 1 -0.08 0.12 0.28 -0.09 -0.16 0.06 -0.01 -0.03 0.00 10 6 0.03 0.02 -0.19 0.02 0.00 0.04 -0.01 -0.01 0.01 11 1 0.11 0.21 -0.18 -0.07 -0.14 -0.05 -0.01 -0.02 0.03 12 1 0.08 0.12 -0.28 -0.09 0.16 0.06 0.01 -0.03 0.00 13 6 -0.01 -0.01 0.01 0.00 -0.02 -0.03 -0.14 -0.04 0.14 14 1 0.07 0.02 0.06 0.46 0.09 0.26 -0.27 0.25 0.33 15 6 0.00 0.00 0.00 0.03 0.01 0.03 0.00 -0.12 -0.04 16 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.00 -0.12 0.04 17 8 0.00 0.01 0.00 -0.02 0.00 0.01 0.00 0.55 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 0.02 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.17 -0.02 20 6 0.10 0.01 -0.04 -0.03 -0.02 -0.04 0.01 -0.01 0.01 21 1 0.12 0.21 -0.16 0.27 -0.07 0.21 -0.09 -0.03 -0.05 22 6 -0.10 0.01 0.04 -0.03 0.02 -0.04 -0.01 -0.01 -0.01 23 1 -0.12 0.21 0.16 0.27 0.07 0.21 0.09 -0.03 0.05 28 29 30 A A A Frequencies -- 1066.0355 1067.3059 1097.0518 Red. masses -- 2.6875 1.7609 2.2173 Frc consts -- 1.7995 1.1818 1.5723 IR Inten -- 7.2226 4.7590 22.4030 Raman Activ -- 10.1479 14.9483 2.8768 Depolar (P) -- 0.2241 0.7500 0.7500 Depolar (U) -- 0.3661 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.14 0.01 0.00 -0.07 0.02 -0.01 -0.11 -0.02 2 6 -0.01 -0.14 0.01 0.00 -0.07 -0.02 0.01 -0.11 0.02 3 6 0.02 0.01 0.01 -0.09 0.03 0.03 0.05 -0.01 -0.01 4 1 -0.09 0.09 -0.10 0.41 -0.18 0.41 -0.14 0.10 -0.18 5 1 -0.43 -0.10 0.13 -0.04 -0.05 -0.13 -0.18 -0.07 -0.19 6 1 -0.43 0.10 0.13 0.03 -0.05 0.13 0.18 -0.07 0.19 7 6 -0.04 0.16 0.05 -0.04 0.03 -0.03 0.02 0.04 -0.08 8 1 0.00 0.20 0.22 0.01 0.05 0.17 0.03 0.05 -0.03 9 1 0.03 0.25 0.02 0.09 0.07 -0.14 0.00 0.07 -0.05 10 6 -0.04 -0.16 0.05 0.04 0.02 0.03 -0.02 0.04 0.08 11 1 0.00 -0.20 0.22 -0.01 0.05 -0.17 -0.03 0.05 0.03 12 1 0.03 -0.25 0.02 -0.09 0.07 0.14 0.00 0.07 0.05 13 6 0.02 -0.01 0.01 0.09 0.03 -0.03 -0.05 -0.01 0.01 14 1 -0.09 -0.09 -0.10 -0.41 -0.18 -0.41 0.14 0.10 0.18 15 6 -0.01 0.00 -0.02 -0.06 -0.05 0.07 0.04 0.03 -0.04 16 6 -0.01 0.00 -0.01 0.06 -0.05 -0.07 -0.04 0.03 0.04 17 8 0.00 0.00 0.01 0.00 0.06 0.00 0.00 -0.04 0.00 18 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 20 6 0.08 -0.12 -0.08 -0.02 0.04 0.04 0.02 0.05 0.15 21 1 0.11 -0.13 -0.07 -0.07 0.07 -0.03 -0.46 0.12 -0.26 22 6 0.08 0.12 -0.08 0.02 0.04 -0.04 -0.02 0.05 -0.15 23 1 0.11 0.13 -0.07 0.07 0.07 0.03 0.46 0.12 0.26 31 32 33 A A A Frequencies -- 1116.3930 1149.0059 1160.9465 Red. masses -- 1.4130 1.5523 2.1340 Frc consts -- 1.0376 1.2074 1.6946 IR Inten -- 2.4821 0.1593 27.5460 Raman Activ -- 2.0357 0.2606 0.7413 Depolar (P) -- 0.6960 0.7500 0.7500 Depolar (U) -- 0.8207 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.07 0.01 0.06 0.00 -0.02 0.02 -0.02 2 6 0.04 0.03 0.07 -0.01 0.06 0.00 0.02 0.02 0.02 3 6 0.02 0.02 0.01 -0.01 0.02 0.04 0.03 -0.04 -0.10 4 1 -0.14 0.21 -0.21 -0.23 0.00 -0.03 0.57 0.07 0.03 5 1 -0.39 0.11 -0.15 0.28 0.00 0.20 -0.01 0.02 0.04 6 1 -0.39 -0.11 -0.15 -0.28 0.00 -0.20 0.01 0.02 -0.04 7 6 0.02 -0.06 -0.03 -0.08 -0.02 0.02 -0.09 -0.01 0.00 8 1 0.03 -0.15 -0.11 0.00 -0.07 0.22 0.02 -0.09 0.23 9 1 -0.01 0.01 0.03 0.12 0.01 -0.16 0.13 0.05 -0.18 10 6 0.02 0.06 -0.03 0.08 -0.02 -0.02 0.09 -0.01 0.00 11 1 0.03 0.15 -0.11 0.00 -0.07 -0.22 -0.02 -0.09 -0.23 12 1 -0.01 -0.01 0.03 -0.12 0.01 0.16 -0.13 0.05 0.18 13 6 0.02 -0.02 0.01 0.01 0.02 -0.04 -0.03 -0.04 0.10 14 1 -0.14 -0.21 -0.21 0.23 0.00 0.03 -0.57 0.07 -0.03 15 6 0.00 0.01 -0.02 -0.02 -0.02 0.03 0.08 0.08 -0.10 16 6 0.00 -0.01 -0.02 0.02 -0.02 -0.03 -0.08 0.08 0.10 17 8 -0.02 0.00 0.02 0.00 0.02 0.00 0.00 -0.07 0.00 18 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 20 6 -0.05 -0.01 -0.04 0.09 -0.04 0.00 0.03 -0.02 -0.03 21 1 0.23 -0.14 0.27 -0.30 0.03 -0.34 -0.02 0.03 -0.10 22 6 -0.05 0.01 -0.04 -0.09 -0.04 0.00 -0.03 -0.02 0.03 23 1 0.23 0.14 0.27 0.30 0.03 0.34 0.02 0.03 0.10 34 35 36 A A A Frequencies -- 1166.1099 1182.0009 1189.0231 Red. masses -- 1.5229 1.5738 1.6807 Frc consts -- 1.2201 1.2955 1.3999 IR Inten -- 27.6589 15.4917 2.5408 Raman Activ -- 29.1388 1.6038 8.8929 Depolar (P) -- 0.2226 0.7500 0.4783 Depolar (U) -- 0.3642 0.8571 0.6471 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.05 0.07 0.01 0.07 0.07 0.00 -0.02 2 6 0.02 0.01 -0.05 -0.07 0.01 -0.07 0.07 0.00 -0.02 3 6 -0.02 0.08 0.03 -0.03 0.00 -0.04 0.02 -0.03 -0.01 4 1 0.20 0.54 -0.24 0.28 -0.04 0.12 -0.13 -0.24 0.09 5 1 0.16 0.01 -0.14 0.34 -0.07 0.20 -0.13 0.07 -0.38 6 1 0.16 -0.01 -0.14 -0.34 -0.07 -0.20 -0.13 -0.07 -0.38 7 6 -0.01 0.05 0.03 0.10 0.00 0.03 -0.01 0.09 0.03 8 1 -0.01 0.10 0.08 -0.04 0.11 -0.24 0.01 0.04 0.04 9 1 0.02 0.02 -0.02 -0.16 -0.09 0.23 -0.01 0.24 0.09 10 6 -0.01 -0.05 0.03 -0.10 0.00 -0.03 -0.01 -0.09 0.03 11 1 -0.01 -0.10 0.08 0.04 0.11 0.24 0.01 -0.04 0.04 12 1 0.02 -0.02 -0.02 0.16 -0.09 -0.23 -0.01 -0.24 0.09 13 6 -0.02 -0.08 0.03 0.03 0.00 0.04 0.02 0.03 -0.01 14 1 0.20 -0.54 -0.24 -0.28 -0.04 -0.12 -0.13 0.24 0.09 15 6 0.04 0.02 -0.04 0.00 0.01 -0.02 -0.02 -0.01 0.01 16 6 0.04 -0.02 -0.04 0.00 0.01 0.02 -0.02 0.01 0.01 17 8 -0.04 0.00 0.04 0.00 -0.01 0.00 0.02 0.00 -0.02 18 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 19 8 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 20 6 -0.02 0.04 0.03 0.03 -0.02 0.05 -0.06 0.10 0.01 21 1 -0.01 0.14 -0.03 -0.20 0.02 -0.15 0.19 0.33 0.04 22 6 -0.02 -0.04 0.03 -0.03 -0.02 -0.05 -0.06 -0.10 0.01 23 1 -0.01 -0.14 -0.03 0.20 0.02 0.15 0.19 -0.33 0.04 37 38 39 A A A Frequencies -- 1294.3768 1303.3224 1317.3511 Red. masses -- 1.2200 2.0791 1.5948 Frc consts -- 1.2043 2.0808 1.6307 IR Inten -- 1.1489 219.8640 116.1116 Raman Activ -- 9.8230 61.1144 11.1008 Depolar (P) -- 0.7500 0.2228 0.2172 Depolar (U) -- 0.8571 0.3644 0.3569 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.05 -0.02 0.02 0.03 -0.02 0.00 -0.01 2 6 0.05 0.04 -0.05 -0.02 -0.02 0.03 -0.02 0.00 -0.01 3 6 0.00 0.00 0.00 -0.07 -0.05 0.02 0.02 0.03 -0.03 4 1 0.01 0.02 -0.02 0.04 -0.10 0.11 0.15 0.21 -0.11 5 1 0.29 0.06 -0.47 -0.19 -0.03 0.32 -0.16 -0.03 0.34 6 1 -0.29 0.06 0.47 -0.19 0.03 0.32 -0.16 0.03 0.34 7 6 -0.01 0.01 0.01 0.01 -0.02 -0.01 0.01 0.01 0.01 8 1 -0.01 0.03 0.03 0.04 -0.19 -0.14 0.05 -0.25 -0.17 9 1 0.01 0.09 0.02 -0.02 0.05 0.05 -0.04 -0.04 0.04 10 6 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.01 11 1 0.01 0.03 -0.03 0.04 0.19 -0.14 0.05 0.25 -0.17 12 1 -0.01 0.09 -0.02 -0.02 -0.05 0.05 -0.04 0.04 0.04 13 6 0.00 0.00 0.00 -0.07 0.05 0.02 0.02 -0.03 -0.03 14 1 -0.01 0.02 0.02 0.04 0.10 0.11 0.15 -0.21 -0.11 15 6 0.01 0.00 0.00 0.12 0.06 -0.10 -0.08 -0.05 0.09 16 6 -0.01 0.00 0.00 0.12 -0.06 -0.10 -0.08 0.05 0.09 17 8 0.00 -0.01 0.00 -0.07 0.00 0.07 0.05 0.00 -0.05 18 8 0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 19 8 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 -0.01 -0.01 20 6 -0.03 -0.04 0.02 0.03 0.05 -0.02 0.00 0.02 0.00 21 1 -0.17 -0.35 0.14 0.17 0.41 -0.17 0.15 0.34 -0.13 22 6 0.03 -0.04 -0.02 0.03 -0.05 -0.02 0.00 -0.02 0.00 23 1 0.17 -0.35 -0.14 0.17 -0.41 -0.17 0.15 -0.34 -0.13 40 41 42 A A A Frequencies -- 1379.8923 1407.4097 1419.6638 Red. masses -- 1.1124 1.8124 1.0866 Frc consts -- 1.2479 2.1151 1.2903 IR Inten -- 5.0295 21.8642 1.5926 Raman Activ -- 8.5272 31.6432 3.9215 Depolar (P) -- 0.5579 0.2891 0.7500 Depolar (U) -- 0.7162 0.4485 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.02 0.05 0.00 -0.09 -0.03 0.00 -0.02 2 6 -0.04 -0.01 -0.02 0.05 0.00 -0.09 0.03 0.00 0.02 3 6 -0.01 -0.01 -0.01 0.02 0.03 0.02 0.00 0.00 0.01 4 1 0.08 0.04 -0.01 -0.17 -0.12 0.06 0.01 0.04 -0.02 5 1 0.13 -0.03 -0.08 -0.04 0.00 0.05 -0.01 0.01 -0.01 6 1 0.13 0.03 -0.08 -0.04 0.00 0.05 0.01 0.01 0.01 7 6 0.04 0.01 0.01 -0.01 0.09 0.06 0.05 -0.01 0.00 8 1 0.07 -0.23 -0.22 0.09 -0.43 -0.29 -0.09 0.48 0.19 9 1 -0.13 0.42 0.35 0.04 -0.29 -0.17 0.06 -0.42 -0.20 10 6 0.04 -0.01 0.01 -0.01 -0.09 0.06 -0.05 -0.01 0.00 11 1 0.07 0.23 -0.22 0.09 0.43 -0.29 0.09 0.48 -0.19 12 1 -0.13 -0.42 0.35 0.04 0.29 -0.17 -0.06 -0.42 0.20 13 6 -0.01 0.01 -0.01 0.02 -0.03 0.02 0.00 0.00 -0.01 14 1 0.08 -0.04 -0.01 -0.17 0.12 0.06 -0.01 0.04 0.02 15 6 0.01 0.00 0.00 0.02 0.02 -0.04 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.02 -0.02 -0.04 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 20 6 0.00 -0.01 0.01 -0.05 -0.07 0.06 0.00 0.00 -0.01 21 1 -0.08 -0.18 0.06 -0.07 -0.11 0.07 -0.02 -0.04 0.00 22 6 0.00 0.01 0.01 -0.05 0.07 0.06 0.00 0.00 0.01 23 1 -0.08 0.18 0.06 -0.07 0.11 0.07 0.02 -0.04 0.00 43 44 45 A A A Frequencies -- 1465.2851 1514.7204 1528.9908 Red. masses -- 1.5291 1.3802 1.4026 Frc consts -- 1.9343 1.8657 1.9319 IR Inten -- 4.8830 7.5401 1.0993 Raman Activ -- 1.6473 0.3299 0.3123 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.02 0.00 -0.06 -0.02 0.09 2 6 -0.01 0.00 0.00 0.00 0.02 0.00 0.06 -0.02 -0.09 3 6 -0.08 -0.07 0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.23 0.58 -0.28 0.00 0.01 -0.01 0.01 0.00 0.00 5 1 0.01 0.00 0.02 -0.05 0.02 0.11 -0.27 -0.03 0.38 6 1 -0.01 0.00 -0.02 0.05 0.02 -0.11 0.27 -0.03 -0.38 7 6 0.00 0.00 0.00 0.01 -0.09 -0.08 -0.02 0.00 0.04 8 1 0.01 -0.05 -0.02 -0.07 0.36 0.23 -0.01 -0.06 -0.02 9 1 -0.01 0.02 0.02 -0.06 0.46 0.24 0.03 -0.04 -0.02 10 6 0.00 0.00 0.00 -0.01 -0.09 0.08 0.02 0.00 -0.04 11 1 -0.01 -0.05 0.02 0.07 0.36 -0.23 0.01 -0.06 0.02 12 1 0.01 0.02 -0.02 0.06 0.46 -0.24 -0.03 -0.04 0.02 13 6 0.08 -0.07 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.23 0.58 0.28 0.00 0.01 0.01 -0.01 0.00 0.00 15 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.01 0.06 0.00 21 1 0.02 0.03 0.00 -0.02 -0.08 0.02 -0.23 -0.42 0.16 22 6 0.00 0.00 0.00 -0.02 0.01 0.02 -0.01 0.06 0.00 23 1 -0.02 0.03 0.00 0.02 -0.08 -0.02 0.23 -0.42 -0.16 46 47 48 A A A Frequencies -- 1545.4991 1600.8988 1655.5731 Red. masses -- 2.3447 1.7038 3.6689 Frc consts -- 3.2997 2.5728 5.9250 IR Inten -- 31.3787 4.0391 7.2989 Raman Activ -- 93.2879 5.2869 5.9790 Depolar (P) -- 0.2785 0.4935 0.7416 Depolar (U) -- 0.4357 0.6608 0.8516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.06 -0.08 0.00 0.11 -0.05 0.09 0.05 2 6 0.00 0.06 -0.06 -0.08 0.00 0.11 -0.05 -0.09 0.05 3 6 0.05 0.19 0.00 0.01 0.05 0.00 0.01 0.21 -0.02 4 1 -0.30 -0.16 0.17 -0.05 -0.02 0.04 -0.13 -0.10 0.21 5 1 0.01 0.03 0.22 0.31 0.00 -0.42 -0.07 -0.09 0.00 6 1 0.01 -0.03 0.22 0.31 0.00 -0.42 -0.07 0.09 0.00 7 6 0.01 -0.07 0.00 0.01 0.04 -0.01 0.01 0.05 -0.02 8 1 -0.07 0.21 0.10 0.06 -0.15 -0.10 0.15 -0.22 0.10 9 1 -0.02 0.31 0.19 -0.01 -0.13 -0.07 -0.17 -0.24 0.05 10 6 0.01 0.07 0.00 0.01 -0.04 -0.01 0.01 -0.05 -0.02 11 1 -0.07 -0.21 0.10 0.06 0.15 -0.10 0.15 0.22 0.10 12 1 -0.02 -0.31 0.19 -0.01 0.13 -0.07 -0.17 0.23 0.05 13 6 0.05 -0.19 0.00 0.01 -0.05 0.00 0.01 -0.21 -0.02 14 1 -0.30 0.16 0.17 -0.05 0.02 0.04 -0.13 0.10 0.21 15 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.01 0.00 -0.02 16 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.01 0.00 -0.02 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.02 0.02 0.00 0.01 0.00 -0.01 0.02 0.01 19 8 -0.01 -0.02 0.02 0.00 -0.01 0.00 -0.01 -0.02 0.01 20 6 -0.03 -0.08 0.02 0.02 -0.09 -0.03 0.08 0.22 -0.05 21 1 0.11 0.19 -0.06 0.21 0.26 -0.17 -0.19 -0.28 0.12 22 6 -0.03 0.08 0.02 0.02 0.09 -0.03 0.08 -0.22 -0.05 23 1 0.11 -0.19 -0.06 0.20 -0.26 -0.17 -0.19 0.28 0.12 49 50 51 A A A Frequencies -- 1669.2854 1702.7211 1725.4368 Red. masses -- 1.1670 1.1376 2.6453 Frc consts -- 1.9160 1.9433 4.6400 IR Inten -- 17.4091 6.2324 14.2528 Raman Activ -- 14.0375 19.3864 12.3190 Depolar (P) -- 0.7500 0.7019 0.7500 Depolar (U) -- 0.8571 0.8249 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.01 -0.02 -0.02 0.11 -0.07 -0.12 2 6 -0.02 -0.01 0.02 0.01 0.02 -0.02 -0.11 -0.07 0.12 3 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 0.00 0.01 0.01 -0.03 0.02 0.01 0.01 5 1 0.03 -0.02 -0.04 0.00 0.02 0.01 0.12 -0.09 -0.20 6 1 -0.03 -0.02 0.04 0.00 -0.02 0.01 -0.12 -0.09 0.20 7 6 0.01 0.04 -0.04 0.01 0.02 -0.05 0.01 0.00 0.00 8 1 0.22 -0.19 0.40 0.21 -0.16 0.44 -0.09 0.03 -0.32 9 1 -0.35 -0.23 0.23 -0.35 -0.19 0.25 0.18 0.09 -0.15 10 6 -0.01 0.04 0.04 0.01 -0.02 -0.05 -0.01 0.00 0.00 11 1 -0.22 -0.19 -0.40 0.21 0.16 0.44 0.09 0.03 0.32 12 1 0.35 -0.23 -0.23 -0.35 0.19 0.25 -0.18 0.09 0.14 13 6 0.00 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 14 1 0.00 0.00 0.00 0.01 -0.01 -0.03 -0.02 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 0.03 -0.03 -0.01 -0.03 0.01 0.13 0.10 -0.12 21 1 -0.03 -0.13 0.02 0.03 0.04 -0.01 -0.10 -0.42 0.05 22 6 -0.03 0.03 0.03 -0.01 0.03 0.01 -0.13 0.10 0.12 23 1 0.03 -0.13 -0.02 0.03 -0.04 -0.01 0.10 -0.42 -0.05 52 53 54 A A A Frequencies -- 1980.6761 2064.5162 3208.2897 Red. masses -- 12.7064 12.3339 1.0742 Frc consts -- 29.3697 30.9732 6.5146 IR Inten -- 637.7806 229.6709 9.0385 Raman Activ -- 34.3635 96.5732 54.0924 Depolar (P) -- 0.7500 0.1211 0.7500 Depolar (U) -- 0.8571 0.2160 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 3 6 -0.02 -0.05 0.02 0.03 0.04 -0.02 0.00 0.00 0.00 4 1 0.05 0.09 -0.05 -0.08 -0.13 0.03 0.00 0.00 0.00 5 1 0.04 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 6 1 -0.04 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 8 1 0.01 0.03 0.04 0.01 -0.04 -0.02 0.10 0.03 -0.01 9 1 -0.02 -0.01 0.03 0.00 -0.01 -0.01 -0.48 0.21 -0.47 10 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 11 1 -0.01 0.03 -0.04 0.01 0.04 -0.02 -0.10 0.03 0.01 12 1 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.48 0.21 0.46 13 6 0.02 -0.05 -0.02 0.03 -0.04 -0.02 0.00 0.00 0.00 14 1 -0.05 0.09 0.05 -0.08 0.13 0.03 0.00 0.00 0.00 15 6 -0.22 0.51 0.16 -0.19 0.54 0.14 0.00 0.00 0.00 16 6 0.22 0.51 -0.16 -0.19 -0.54 0.14 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 0.02 0.00 -0.02 0.00 0.00 0.00 18 8 0.13 -0.34 -0.09 0.11 -0.32 -0.08 0.00 0.00 0.00 19 8 -0.13 -0.34 0.09 0.11 0.32 -0.08 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3229.5247 3292.2084 3306.8061 Red. masses -- 1.0708 1.0882 1.0914 Frc consts -- 6.5804 6.9494 7.0314 IR Inten -- 20.7311 3.2969 7.8867 Raman Activ -- 181.9818 18.3594 38.6660 Depolar (P) -- 0.1834 0.7500 0.5747 Depolar (U) -- 0.3099 0.8571 0.7300 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.06 0.00 6 1 0.00 -0.02 0.00 0.01 -0.04 0.00 -0.01 0.06 0.00 7 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 8 1 -0.15 -0.05 0.03 0.63 0.25 -0.19 0.61 0.25 -0.19 9 1 0.47 -0.20 0.46 0.05 -0.03 0.06 0.09 -0.05 0.10 10 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 11 1 -0.15 0.05 0.03 -0.62 0.25 0.19 0.61 -0.25 -0.19 12 1 0.47 0.20 0.46 -0.05 -0.03 -0.06 0.09 0.05 0.10 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3339.8308 3350.9611 3363.3869 Red. masses -- 1.0856 1.0878 1.0936 Frc consts -- 7.1346 7.1966 7.2891 IR Inten -- 1.2016 4.2181 10.0534 Raman Activ -- 49.3473 88.4973 19.3378 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.01 0.05 -0.01 0.01 -0.05 0.00 2 6 0.00 -0.03 0.00 -0.01 -0.05 -0.01 -0.01 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 5 1 0.04 0.32 0.04 0.07 0.53 0.06 0.08 0.62 0.07 6 1 -0.04 0.32 -0.04 0.07 -0.53 0.06 -0.08 0.62 -0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.01 -0.01 0.04 0.02 -0.01 0.03 0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.01 0.01 0.04 -0.02 -0.01 -0.03 0.01 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.03 0.04 -0.02 0.02 0.03 0.02 -0.01 -0.02 21 1 0.33 -0.31 -0.44 0.23 -0.22 -0.31 -0.17 0.15 0.23 22 6 0.03 0.03 -0.04 -0.02 -0.02 0.03 -0.02 -0.01 0.02 23 1 -0.33 -0.31 0.44 0.23 0.22 -0.31 0.17 0.15 -0.23 61 62 63 A A A Frequencies -- 3373.5063 3470.3228 3487.9288 Red. masses -- 1.0984 1.0909 1.1004 Frc consts -- 7.3651 7.7409 7.8874 IR Inten -- 12.9495 0.1275 1.2638 Raman Activ -- 212.6302 42.7670 73.2349 Depolar (P) -- 0.1483 0.7500 0.1017 Depolar (U) -- 0.2582 0.8571 0.1846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.02 -0.04 -0.05 0.02 -0.04 -0.05 4 1 0.00 0.00 0.00 -0.22 0.42 0.52 -0.22 0.42 0.52 5 1 0.06 0.44 0.05 0.00 0.01 0.00 0.00 0.01 0.00 6 1 0.06 -0.44 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.02 -0.04 0.05 0.02 0.04 -0.05 14 1 0.00 0.00 0.00 0.22 0.42 -0.52 -0.22 -0.42 0.52 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.28 0.27 0.38 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.28 -0.27 0.38 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 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 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1500.872732003.900612629.31669 X 1.00000 0.00000 -0.00153 Y 0.00000 1.00000 0.00000 Z 0.00153 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) 0.05771 0.04322 0.03294 Rotational constants (GHZ): 1.20246 0.90061 0.68639 1 imaginary frequencies ignored. Zero-point vibrational energy 513183.0 (Joules/Mol) 122.65367 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.72 188.74 222.98 277.08 331.06 (Kelvin) 377.76 381.27 580.02 627.54 696.20 845.95 891.01 913.91 933.50 986.71 1138.76 1165.87 1178.54 1219.83 1239.12 1290.09 1332.50 1349.09 1370.89 1401.13 1453.15 1533.79 1535.61 1578.41 1606.24 1653.16 1670.34 1677.77 1700.63 1710.74 1862.32 1875.19 1895.37 1985.35 2024.95 2042.58 2108.22 2179.34 2199.87 2223.63 2303.33 2382.00 2401.73 2449.83 2482.52 2849.75 2970.37 4616.01 4646.56 4736.75 4757.75 4805.27 4821.28 4839.16 4853.72 4993.01 5018.35 Zero-point correction= 0.195461 (Hartree/Particle) Thermal correction to Energy= 0.204926 Thermal correction to Enthalpy= 0.205870 Thermal correction to Gibbs Free Energy= 0.159888 Sum of electronic and zero-point Energies= -605.408130 Sum of electronic and thermal Energies= -605.398665 Sum of electronic and thermal Enthalpies= -605.397721 Sum of electronic and thermal Free Energies= -605.443703 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 128.593 37.060 96.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.448 Vibrational 126.815 31.098 24.890 Vibration 1 0.594 1.981 5.186 Vibration 2 0.612 1.922 2.929 Vibration 3 0.620 1.897 2.610 Vibration 4 0.635 1.850 2.203 Vibration 5 0.652 1.795 1.878 Vibration 6 0.670 1.741 1.645 Vibration 7 0.671 1.737 1.629 Vibration 8 0.769 1.463 0.951 Vibration 9 0.797 1.391 0.839 Vibration 10 0.840 1.286 0.700 Vibration 11 0.945 1.057 0.471 Vibration 12 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.286149D-73 -73.543407 -169.339953 Total V=0 0.230277D+17 16.362250 37.675473 Vib (Bot) 0.304368D-87 -87.516601 -201.514421 Vib (Bot) 1 0.498404D+01 0.697582 1.606241 Vib (Bot) 2 0.155361D+01 0.191341 0.440579 Vib (Bot) 3 0.130645D+01 0.116092 0.267312 Vib (Bot) 4 0.103827D+01 0.016309 0.037552 Vib (Bot) 5 0.855939D+00 -0.067557 -0.155556 Vib (Bot) 6 0.738838D+00 -0.131451 -0.302677 Vib (Bot) 7 0.731141D+00 -0.135999 -0.313149 Vib (Bot) 8 0.441114D+00 -0.355450 -0.818453 Vib (Bot) 9 0.397552D+00 -0.400606 -0.922428 Vib (Bot) 10 0.344479D+00 -0.462837 -1.065721 Vib (Bot) 11 0.257097D+00 -0.589903 -1.358302 Vib (Bot) 12 0.236323D+00 -0.626494 -1.442555 Vib (V=0) 0.244938D+03 2.389056 5.501005 Vib (V=0) 1 0.550906D+01 0.741077 1.706394 Vib (V=0) 2 0.213208D+01 0.328804 0.757099 Vib (V=0) 3 0.189886D+01 0.278493 0.641253 Vib (V=0) 4 0.165239D+01 0.218112 0.502221 Vib (V=0) 5 0.149128D+01 0.173559 0.399633 Vib (V=0) 6 0.139212D+01 0.143677 0.330829 Vib (V=0) 7 0.138576D+01 0.141687 0.326247 Vib (V=0) 8 0.116677D+01 0.066985 0.154239 Vib (V=0) 9 0.113879D+01 0.056442 0.129963 Vib (V=0) 10 0.110718D+01 0.044218 0.101815 Vib (V=0) 11 0.106223D+01 0.026217 0.060367 Vib (V=0) 12 0.105304D+01 0.022443 0.051677 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.100665D+07 6.002878 13.822137 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028186 0.000029694 0.000062274 2 6 -0.000024819 -0.000025269 0.000061682 3 6 0.000012251 -0.000152317 -0.000034472 4 1 0.000030978 0.000012016 -0.000015779 5 1 0.000000610 0.000055259 -0.000016306 6 1 0.000000640 -0.000057051 -0.000016668 7 6 -0.000100047 -0.000132859 -0.000105235 8 1 0.000126176 0.000051529 0.000059837 9 1 -0.000047225 0.000057130 0.000087038 10 6 -0.000101285 0.000131192 -0.000106501 11 1 0.000128432 -0.000050656 0.000063016 12 1 -0.000047926 -0.000056875 0.000087741 13 6 0.000017291 0.000151267 -0.000037093 14 1 0.000032204 -0.000009482 -0.000013450 15 6 0.000022069 -0.000065436 -0.000030350 16 6 0.000022108 0.000062324 -0.000030581 17 8 -0.000038431 -0.000004215 -0.000009205 18 8 -0.000031352 0.000000242 0.000004839 19 8 -0.000031007 0.000005323 0.000005769 20 6 0.000039176 0.000078095 0.000015804 21 1 -0.000010877 0.000017918 -0.000023747 22 6 0.000040291 -0.000079674 0.000014946 23 1 -0.000011071 -0.000018156 -0.000023561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152317 RMS 0.000060308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110351 RMS 0.000014108 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 --- -0.01876 0.00015 0.00114 0.00282 0.00289 Eigenvalues --- 0.00375 0.00431 0.00431 0.00711 0.00736 Eigenvalues --- 0.00754 0.00952 0.00982 0.01154 0.01228 Eigenvalues --- 0.01235 0.01319 0.01407 0.01662 0.01672 Eigenvalues --- 0.01917 0.02059 0.02146 0.02160 0.02318 Eigenvalues --- 0.02699 0.03066 0.03194 0.03582 0.03608 Eigenvalues --- 0.03962 0.04319 0.04470 0.05151 0.06726 Eigenvalues --- 0.06807 0.07280 0.07442 0.09288 0.10180 Eigenvalues --- 0.10664 0.11014 0.12916 0.15702 0.18668 Eigenvalues --- 0.21124 0.21810 0.23140 0.25883 0.27914 Eigenvalues --- 0.28000 0.29776 0.30119 0.30588 0.31215 Eigenvalues --- 0.34645 0.36632 0.37061 0.39656 0.39800 Eigenvalues --- 0.46693 0.79990 0.81367 Eigenvectors required to have negative eigenvalues: R3 R7 R20 R14 R5 1 0.31662 0.31661 0.22365 0.22364 0.17385 R11 R8 R4 R15 R29 1 0.17382 0.16424 0.16421 0.16226 0.16226 Angle between quadratic step and forces= 75.48 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026749 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02939 0.00003 0.00000 0.00014 0.00014 2.02953 R2 2.87010 0.00001 0.00000 0.00005 0.00005 2.87016 R3 4.27285 0.00002 0.00000 -0.00069 -0.00069 4.27215 R4 4.73550 0.00002 0.00000 0.00109 0.00109 4.73659 R5 5.36128 0.00001 0.00000 -0.00188 -0.00188 5.35941 R6 2.58880 -0.00002 0.00000 0.00019 0.00019 2.58899 R7 4.27287 0.00002 0.00000 -0.00072 -0.00072 4.27216 R8 4.73568 0.00002 0.00000 0.00091 0.00091 4.73658 R9 2.02939 0.00003 0.00000 0.00013 0.00013 2.02953 R10 2.87011 0.00001 0.00000 0.00004 0.00004 2.87016 R11 5.36106 0.00001 0.00000 -0.00165 -0.00165 5.35941 R12 2.58880 -0.00001 0.00000 0.00019 0.00019 2.58899 R13 2.00931 0.00000 0.00000 0.00006 0.00006 2.00937 R14 4.98482 0.00003 0.00000 -0.00057 -0.00057 4.98425 R15 5.49122 0.00003 0.00000 0.00089 0.00088 5.49210 R16 2.59483 -0.00003 0.00000 0.00001 0.00001 2.59484 R17 2.79958 0.00001 0.00000 -0.00007 -0.00007 2.79951 R18 5.15580 -0.00001 0.00000 -0.00115 -0.00115 5.15465 R19 5.23266 0.00000 0.00000 0.00053 0.00053 5.23319 R20 4.98481 0.00003 0.00000 -0.00056 -0.00056 4.98425 R21 2.03856 0.00011 0.00000 0.00041 0.00041 2.03897 R22 2.04963 0.00011 0.00000 0.00029 0.00029 2.04992 R23 2.94592 0.00000 0.00000 -0.00017 -0.00017 2.94575 R24 4.58337 0.00001 0.00000 0.00084 0.00084 4.58421 R25 5.02599 0.00000 0.00000 0.00036 0.00036 5.02635 R26 5.07989 -0.00002 0.00000 -0.00058 -0.00058 5.07930 R27 2.03856 0.00011 0.00000 0.00041 0.00041 2.03897 R28 2.04963 0.00011 0.00000 0.00030 0.00030 2.04992 R29 5.49112 0.00003 0.00000 0.00098 0.00098 5.49210 R30 4.58332 0.00001 0.00000 0.00089 0.00089 4.58421 R31 5.02689 -0.00001 0.00000 -0.00056 -0.00056 5.02633 R32 5.07919 -0.00002 0.00000 0.00012 0.00012 5.07931 R33 2.00932 0.00000 0.00000 0.00005 0.00005 2.00937 R34 2.79960 0.00001 0.00000 -0.00008 -0.00008 2.79951 R35 5.15590 -0.00001 0.00000 -0.00125 -0.00125 5.15465 R36 5.23287 0.00000 0.00000 0.00032 0.00032 5.23318 R37 2.63707 0.00001 0.00000 0.00008 0.00008 2.63715 R38 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R39 2.63706 0.00001 0.00000 0.00009 0.00009 2.63715 R40 2.25098 0.00000 0.00000 0.00000 0.00000 2.25098 R41 2.02788 0.00003 0.00000 0.00007 0.00007 2.02796 R42 2.64109 0.00005 0.00000 -0.00003 -0.00003 2.64107 R43 2.02788 0.00003 0.00000 0.00007 0.00007 2.02796 A1 2.02421 0.00001 0.00000 0.00008 0.00008 2.02428 A2 1.43053 0.00000 0.00000 0.00002 0.00002 1.43055 A3 1.51546 0.00000 0.00000 -0.00011 -0.00011 1.51535 A4 2.09553 -0.00001 0.00000 -0.00009 -0.00009 2.09544 A5 2.14800 0.00000 0.00000 0.00061 0.00061 2.14861 A6 1.35431 0.00001 0.00000 0.00061 0.00061 1.35492 A7 2.08758 -0.00001 0.00000 -0.00013 -0.00013 2.08745 A8 0.84476 -0.00001 0.00000 0.00008 0.00008 0.84484 A9 2.17824 -0.00001 0.00000 -0.00010 -0.00010 2.17815 A10 1.43063 0.00000 0.00000 -0.00007 -0.00007 1.43055 A11 2.14804 0.00000 0.00000 0.00057 0.00057 2.14861 A12 0.84477 0.00000 0.00000 0.00006 0.00006 0.84483 A13 2.02420 0.00001 0.00000 0.00008 0.00008 2.02428 A14 1.51531 0.00000 0.00000 0.00004 0.00004 1.51535 A15 2.09552 -0.00001 0.00000 -0.00009 -0.00009 2.09544 A16 1.35442 0.00001 0.00000 0.00049 0.00049 1.35491 A17 2.08760 -0.00001 0.00000 -0.00015 -0.00015 2.08745 A18 2.17825 -0.00001 0.00000 -0.00011 -0.00011 2.17815 A19 1.87452 0.00001 0.00000 0.00005 0.00005 1.87457 A20 1.31718 -0.00001 0.00000 0.00062 0.00062 1.31781 A21 2.10882 0.00000 0.00000 0.00067 0.00067 2.10950 A22 2.20956 0.00001 0.00000 -0.00005 -0.00005 2.20951 A23 2.08996 -0.00002 0.00000 -0.00027 -0.00027 2.08969 A24 0.81512 0.00000 0.00000 -0.00001 -0.00001 0.81512 A25 2.28919 0.00001 0.00000 0.00013 0.00013 2.28932 A26 1.53376 -0.00001 0.00000 -0.00036 -0.00036 1.53340 A27 0.81254 0.00000 0.00000 0.00019 0.00019 0.81273 A28 1.60269 0.00000 0.00000 0.00006 0.00006 1.60275 A29 1.32037 0.00000 0.00000 -0.00030 -0.00030 1.32007 A30 0.91666 -0.00001 0.00000 0.00000 0.00000 0.91666 A31 1.88503 0.00001 0.00000 0.00004 0.00004 1.88507 A32 1.57532 0.00001 0.00000 -0.00004 -0.00004 1.57528 A33 2.19475 -0.00001 0.00000 -0.00027 -0.00027 2.19448 A34 1.94445 -0.00001 0.00000 -0.00001 -0.00001 1.94444 A35 1.84971 0.00001 0.00000 0.00008 0.00008 1.84978 A36 1.96505 0.00001 0.00000 -0.00001 -0.00001 1.96504 A37 1.43819 0.00000 0.00000 0.00047 0.00047 1.43866 A38 2.71927 0.00000 0.00000 -0.00043 -0.00043 2.71884 A39 1.53886 0.00000 0.00000 -0.00002 -0.00002 1.53884 A40 1.85477 0.00000 0.00000 -0.00026 -0.00026 1.85452 A41 1.94914 0.00000 0.00000 -0.00011 -0.00011 1.94903 A42 1.89376 0.00000 0.00000 0.00031 0.00031 1.89408 A43 1.85327 -0.00002 0.00000 -0.00067 -0.00067 1.85260 A44 1.91397 -0.00002 0.00000 -0.00060 -0.00060 1.91337 A45 2.16092 -0.00002 0.00000 -0.00063 -0.00063 2.16029 A46 0.87539 0.00001 0.00000 0.00006 0.00006 0.87545 A47 1.96505 0.00000 0.00000 -0.00001 -0.00001 1.96504 A48 1.94441 -0.00001 0.00000 0.00003 0.00003 1.94444 A49 1.84971 0.00001 0.00000 0.00007 0.00007 1.84978 A50 1.94916 0.00000 0.00000 -0.00014 -0.00014 1.94903 A51 1.89377 0.00000 0.00000 0.00031 0.00031 1.89408 A52 1.53878 0.00000 0.00000 0.00006 0.00006 1.53884 A53 1.85477 0.00000 0.00000 -0.00026 -0.00026 1.85452 A54 1.43822 0.00000 0.00000 0.00044 0.00044 1.43866 A55 2.71931 0.00000 0.00000 -0.00047 -0.00047 2.71884 A56 1.85323 -0.00002 0.00000 -0.00063 -0.00063 1.85260 A57 1.91371 -0.00002 0.00000 -0.00034 -0.00034 1.91337 A58 2.16107 -0.00002 0.00000 -0.00079 -0.00079 2.16028 A59 0.87538 0.00001 0.00000 0.00007 0.00007 0.87545 A60 1.87456 0.00001 0.00000 0.00001 0.00001 1.87457 A61 2.28923 0.00001 0.00000 0.00009 0.00009 2.28932 A62 1.60285 0.00000 0.00000 -0.00010 -0.00010 1.60275 A63 2.20957 0.00001 0.00000 -0.00006 -0.00006 2.20951 A64 1.88500 0.00001 0.00000 0.00007 0.00007 1.88507 A65 1.57525 0.00001 0.00000 0.00004 0.00004 1.57528 A66 0.81513 0.00000 0.00000 -0.00001 -0.00001 0.81512 A67 1.31701 -0.00001 0.00000 0.00079 0.00079 1.31781 A68 1.53396 -0.00001 0.00000 -0.00056 -0.00056 1.53340 A69 0.81253 0.00000 0.00000 0.00020 0.00020 0.81273 A70 2.10871 0.00000 0.00000 0.00079 0.00079 2.10950 A71 1.32036 0.00000 0.00000 -0.00029 -0.00029 1.32007 A72 0.91666 -0.00001 0.00000 0.00000 0.00000 0.91666 A73 2.08996 -0.00002 0.00000 -0.00027 -0.00027 2.08969 A74 2.19482 -0.00001 0.00000 -0.00034 -0.00034 2.19448 A75 0.83222 0.00002 0.00000 0.00028 0.00028 0.83250 A76 1.97372 0.00000 0.00000 -0.00025 -0.00025 1.97347 A77 1.79195 0.00000 0.00000 -0.00034 -0.00034 1.79161 A78 1.66853 0.00002 0.00000 0.00051 0.00051 1.66904 A79 1.86181 -0.00001 0.00000 -0.00009 -0.00009 1.86172 A80 2.28815 0.00000 0.00000 0.00001 0.00001 2.28816 A81 2.13306 0.00001 0.00000 0.00007 0.00007 2.13313 A82 0.83226 0.00002 0.00000 0.00024 0.00024 0.83250 A83 1.97359 0.00000 0.00000 -0.00012 -0.00012 1.97347 A84 1.79200 -0.00001 0.00000 -0.00039 -0.00039 1.79161 A85 1.66853 0.00002 0.00000 0.00051 0.00051 1.66904 A86 1.86181 -0.00001 0.00000 -0.00009 -0.00009 1.86172 A87 2.28816 0.00000 0.00000 0.00001 0.00001 2.28816 A88 2.13306 0.00001 0.00000 0.00007 0.00007 2.13313 A89 0.91756 0.00002 0.00000 -0.00005 -0.00005 0.91751 A90 1.87902 0.00002 0.00000 0.00040 0.00040 1.87942 A91 1.87918 0.00002 0.00000 0.00024 0.00024 1.87942 A92 1.92321 0.00000 0.00000 0.00007 0.00007 1.92328 A93 2.09585 0.00000 0.00000 -0.00002 -0.00002 2.09583 A94 2.07685 0.00000 0.00000 -0.00007 -0.00007 2.07678 A95 1.96626 0.00000 0.00000 -0.00030 -0.00030 1.96596 A96 1.56631 -0.00001 0.00000 0.00000 0.00000 1.56631 A97 1.57863 0.00000 0.00000 -0.00032 -0.00032 1.57831 A98 1.79720 -0.00001 0.00000 0.00002 0.00002 1.79722 A99 2.08346 0.00000 0.00000 0.00006 0.00006 2.08352 A100 2.07685 0.00000 0.00000 -0.00007 -0.00007 2.07678 A101 2.09586 0.00000 0.00000 -0.00002 -0.00002 2.09583 A102 1.56631 -0.00001 0.00000 0.00000 0.00000 1.56631 A103 1.96630 0.00000 0.00000 -0.00034 -0.00034 1.96596 A104 1.79728 -0.00001 0.00000 -0.00007 -0.00007 1.79722 A105 1.57869 0.00000 0.00000 -0.00038 -0.00038 1.57831 A106 2.08346 0.00000 0.00000 0.00006 0.00006 2.08352 D1 2.97659 -0.00001 0.00000 0.00006 0.00006 2.97665 D2 0.77121 0.00000 0.00000 0.00023 0.00023 0.77144 D3 -1.23888 0.00000 0.00000 0.00048 0.00048 -1.23840 D4 1.27369 -0.00001 0.00000 -0.00037 -0.00037 1.27332 D5 -0.93168 -0.00001 0.00000 -0.00021 -0.00021 -0.93189 D6 -2.94178 0.00000 0.00000 0.00004 0.00004 -2.94173 D7 1.57679 0.00000 0.00000 -0.00011 -0.00011 1.57668 D8 -0.62859 0.00000 0.00000 0.00006 0.00006 -0.62853 D9 -2.63868 0.00000 0.00000 0.00031 0.00031 -2.63837 D10 -0.57303 0.00000 0.00000 -0.00031 -0.00031 -0.57333 D11 -2.77840 0.00000 0.00000 -0.00014 -0.00014 -2.77855 D12 1.49469 0.00000 0.00000 0.00011 0.00011 1.49480 D13 -1.71478 0.00000 0.00000 -0.00012 -0.00012 -1.71491 D14 -2.70111 -0.00001 0.00000 0.00022 0.00022 -2.70089 D15 -0.36910 0.00000 0.00000 -0.00014 -0.00014 -0.36924 D16 0.33555 0.00001 0.00000 -0.00012 -0.00012 0.33544 D17 -0.65078 0.00001 0.00000 0.00023 0.00023 -0.65055 D18 1.68124 0.00001 0.00000 -0.00013 -0.00013 1.68111 D19 3.13610 0.00001 0.00000 -0.00025 -0.00025 3.13585 D20 2.14977 0.00000 0.00000 0.00009 0.00009 2.14986 D21 -1.80140 0.00000 0.00000 -0.00027 -0.00027 -1.80167 D22 2.38799 0.00002 0.00000 0.00012 0.00012 2.38811 D23 1.40166 0.00001 0.00000 0.00047 0.00047 1.40212 D24 -2.54951 0.00001 0.00000 0.00011 0.00011 -2.54940 D25 -2.95715 0.00001 0.00000 0.00003 0.00003 -2.95712 D26 -0.06468 0.00001 0.00000 -0.00012 -0.00012 -0.06480 D27 0.60926 0.00000 0.00000 0.00037 0.00037 0.60964 D28 -2.78146 0.00000 0.00000 0.00023 0.00023 -2.78123 D29 -1.05582 -0.00001 0.00000 -0.00030 -0.00030 -1.05613 D30 1.83665 -0.00001 0.00000 -0.00045 -0.00045 1.83620 D31 0.93171 0.00001 0.00000 0.00018 0.00018 0.93189 D32 2.94182 0.00000 0.00000 -0.00009 -0.00009 2.94173 D33 -1.27366 0.00001 0.00000 0.00034 0.00034 -1.27332 D34 -0.77132 0.00000 0.00000 -0.00012 -0.00012 -0.77144 D35 1.23878 0.00000 0.00000 -0.00038 -0.00038 1.23840 D36 -2.97670 0.00001 0.00000 0.00004 0.00004 -2.97665 D37 0.62837 0.00000 0.00000 0.00016 0.00016 0.62853 D38 2.63848 0.00000 0.00000 -0.00010 -0.00010 2.63837 D39 -1.57701 0.00000 0.00000 0.00033 0.00033 -1.57668 D40 2.77826 0.00000 0.00000 0.00029 0.00029 2.77855 D41 -1.49482 0.00000 0.00000 0.00002 0.00002 -1.49480 D42 0.57289 0.00000 0.00000 0.00045 0.00045 0.57334 D43 -3.13571 -0.00001 0.00000 -0.00015 -0.00015 -3.13586 D44 -2.14986 0.00000 0.00000 -0.00001 -0.00001 -2.14986 D45 1.80137 0.00000 0.00000 0.00030 0.00030 1.80167 D46 1.71493 0.00000 0.00000 -0.00002 -0.00002 1.71490 D47 2.70078 0.00001 0.00000 0.00012 0.00012 2.70090 D48 0.36881 0.00000 0.00000 0.00043 0.00043 0.36924 D49 -0.33543 -0.00001 0.00000 -0.00001 -0.00001 -0.33544 D50 0.65042 -0.00001 0.00000 0.00013 0.00013 0.65056 D51 -1.68154 -0.00001 0.00000 0.00044 0.00044 -1.68110 D52 -2.38796 -0.00002 0.00000 -0.00015 -0.00015 -2.38811 D53 -1.40211 -0.00001 0.00000 -0.00001 -0.00001 -1.40212 D54 2.54911 -0.00001 0.00000 0.00030 0.00030 2.54941 D55 0.06467 -0.00001 0.00000 0.00013 0.00013 0.06480 D56 2.95713 -0.00001 0.00000 -0.00001 -0.00001 2.95712 D57 2.78148 0.00000 0.00000 -0.00025 -0.00025 2.78123 D58 -0.60924 0.00000 0.00000 -0.00039 -0.00039 -0.60964 D59 -1.83645 0.00001 0.00000 0.00025 0.00025 -1.83620 D60 1.05602 0.00001 0.00000 0.00011 0.00011 1.05612 D61 0.49996 0.00000 0.00000 0.00015 0.00015 0.50011 D62 -1.96033 0.00001 0.00000 0.00042 0.00042 -1.95990 D63 0.01412 0.00000 0.00000 0.00052 0.00052 0.01464 D64 2.36540 0.00001 0.00000 0.00057 0.00057 2.36597 D65 -1.69020 0.00001 0.00000 0.00017 0.00017 -1.69003 D66 0.28424 0.00000 0.00000 0.00027 0.00027 0.28451 D67 2.63552 0.00001 0.00000 0.00032 0.00032 2.63584 D68 1.95732 0.00000 0.00000 0.00000 0.00000 1.95731 D69 -2.35143 -0.00001 0.00000 0.00010 0.00010 -2.35133 D70 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D71 0.07024 -0.00001 0.00000 -0.00004 -0.00004 0.07019 D72 2.04468 -0.00001 0.00000 0.00006 0.00006 2.04474 D73 -1.88723 -0.00001 0.00000 0.00011 0.00011 -1.88712 D74 -2.77383 0.00001 0.00000 -0.00010 -0.00010 -2.77393 D75 -0.79939 0.00000 0.00000 0.00000 0.00000 -0.79939 D76 1.55189 0.00001 0.00000 0.00005 0.00005 1.55194 D77 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D78 0.00924 0.00000 0.00000 -0.00027 -0.00027 0.00897 D79 -0.47859 0.00000 0.00000 0.00009 0.00009 -0.47850 D80 1.81612 0.00001 0.00000 0.00107 0.00107 1.81718 D81 -1.79639 0.00000 0.00000 0.00043 0.00043 -1.79597 D82 0.43785 0.00000 0.00000 0.00010 0.00010 0.43794 D83 -1.81586 -0.00001 0.00000 -0.00132 -0.00132 -1.81719 D84 -1.80679 -0.00001 0.00000 -0.00142 -0.00142 -1.80821 D85 -2.29462 0.00000 0.00000 -0.00107 -0.00107 -2.29568 D86 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D87 2.67076 -0.00001 0.00000 -0.00073 -0.00073 2.67004 D88 -1.37818 -0.00001 0.00000 -0.00106 -0.00106 -1.37924 D89 -0.00875 0.00000 0.00000 -0.00023 -0.00023 -0.00898 D90 0.00032 0.00000 0.00000 -0.00033 -0.00033 0.00000 D91 -0.48751 0.00000 0.00000 0.00003 0.00003 -0.48748 D92 1.80720 0.00001 0.00000 0.00101 0.00101 1.80821 D93 -1.80531 0.00000 0.00000 0.00037 0.00037 -1.80494 D94 0.42893 0.00000 0.00000 0.00004 0.00004 0.42896 D95 0.47883 0.00000 0.00000 -0.00034 -0.00034 0.47850 D96 0.48791 0.00000 0.00000 -0.00044 -0.00044 0.48747 D97 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D98 2.29478 0.00000 0.00000 0.00090 0.00090 2.29568 D99 -1.31773 0.00000 0.00000 0.00026 0.00026 -1.31747 D100 0.91651 -0.00001 0.00000 -0.00007 -0.00007 0.91644 D101 1.79660 0.00000 0.00000 -0.00064 -0.00064 1.79596 D102 1.80567 0.00000 0.00000 -0.00074 -0.00074 1.80494 D103 1.31784 0.00001 0.00000 -0.00038 -0.00038 1.31746 D104 -2.67064 0.00001 0.00000 0.00060 0.00060 -2.67004 D105 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D106 2.23428 0.00000 0.00000 -0.00037 -0.00037 2.23391 D107 -0.43761 0.00000 0.00000 -0.00033 -0.00033 -0.43794 D108 -0.42854 0.00000 0.00000 -0.00043 -0.00043 -0.42897 D109 -0.91637 0.00001 0.00000 -0.00008 -0.00008 -0.91644 D110 1.37834 0.00001 0.00000 0.00090 0.00090 1.37924 D111 -2.23417 0.00000 0.00000 0.00026 0.00026 -2.23391 D112 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D113 2.02113 0.00000 0.00000 0.00063 0.00063 2.02176 D114 -2.77920 0.00000 0.00000 0.00060 0.00060 -2.77860 D115 0.38212 0.00000 0.00000 0.00106 0.00106 0.38318 D116 0.76589 0.00001 0.00000 0.00007 0.00007 0.76596 D117 2.24875 0.00001 0.00000 0.00004 0.00004 2.24879 D118 -0.87311 0.00001 0.00000 0.00049 0.00049 -0.87262 D119 -0.03109 0.00000 0.00000 0.00002 0.00002 -0.03108 D120 1.45176 0.00000 0.00000 -0.00001 -0.00001 1.45175 D121 -1.67010 0.00000 0.00000 0.00044 0.00044 -1.66966 D122 -1.55335 0.00000 0.00000 0.00006 0.00006 -1.55328 D123 -0.07049 0.00000 0.00000 0.00003 0.00003 -0.07046 D124 3.09083 0.00000 0.00000 0.00049 0.00049 3.09132 D125 0.25964 0.00001 0.00000 -0.00010 -0.00010 0.25954 D126 1.74249 0.00001 0.00000 -0.00013 -0.00013 1.74237 D127 -1.37937 0.00001 0.00000 0.00033 0.00033 -1.37904 D128 1.45828 0.00000 0.00000 0.00012 0.00012 1.45840 D129 -2.69591 -0.00001 0.00000 0.00011 0.00011 -2.69580 D130 2.54654 0.00001 0.00000 0.00004 0.00004 2.54658 D131 -1.60765 0.00000 0.00000 0.00003 0.00003 -1.60762 D132 -2.12913 0.00000 0.00000 0.00015 0.00015 -2.12898 D133 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D134 2.18902 -0.00001 0.00000 0.00021 0.00021 2.18923 D135 -1.96517 -0.00002 0.00000 0.00020 0.00020 -1.96497 D136 -0.77434 0.00000 0.00000 0.00034 0.00034 -0.77400 D137 -1.34815 0.00000 0.00000 0.00051 0.00051 -1.34764 D138 -0.39554 0.00000 0.00000 0.00026 0.00026 -0.39528 D139 -0.04326 0.00000 0.00000 0.00005 0.00005 -0.04321 D140 -0.61707 0.00001 0.00000 0.00021 0.00021 -0.61686 D141 0.33554 0.00000 0.00000 -0.00003 -0.00003 0.33551 D142 -2.78132 0.00000 0.00000 0.00040 0.00040 -2.78092 D143 2.92805 0.00000 0.00000 0.00057 0.00057 2.92862 D144 -2.40252 0.00000 0.00000 0.00032 0.00032 -2.40220 D145 1.43974 0.00000 0.00000 0.00024 0.00024 1.43998 D146 0.86593 0.00000 0.00000 0.00041 0.00041 0.86634 D147 1.81854 0.00000 0.00000 0.00016 0.00016 1.81870 D148 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D149 2.20291 -0.00001 0.00000 -0.00017 -0.00017 2.20275 D150 -2.04160 -0.00001 0.00000 -0.00037 -0.00037 -2.04198 D151 0.78780 -0.00001 0.00000 -0.00069 -0.00069 0.78711 D152 -0.78764 0.00001 0.00000 0.00052 0.00052 -0.78712 D153 1.41518 0.00000 0.00000 0.00045 0.00045 1.41563 D154 -2.82933 0.00000 0.00000 0.00024 0.00024 -2.82909 D155 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D156 -2.20276 0.00001 0.00000 0.00001 0.00001 -2.20275 D157 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D158 2.03873 0.00000 0.00000 -0.00027 -0.00027 2.03846 D159 -1.41505 0.00000 0.00000 -0.00058 -0.00058 -1.41563 D160 2.04178 0.00001 0.00000 0.00020 0.00020 2.04198 D161 -2.03859 0.00000 0.00000 0.00012 0.00012 -2.03846 D162 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D163 2.82949 0.00000 0.00000 -0.00039 -0.00039 2.82909 D164 0.49079 -0.00001 0.00000 -0.00013 -0.00013 0.49066 D165 0.08458 -0.00001 0.00000 -0.00007 -0.00007 0.08451 D166 -0.90985 -0.00001 0.00000 -0.00057 -0.00057 -0.91042 D167 -0.27098 0.00000 0.00000 -0.00030 -0.00030 -0.27128 D168 -2.97160 0.00000 0.00000 -0.00021 -0.00021 -2.97180 D169 -2.33273 0.00001 0.00000 0.00007 0.00007 -2.33266 D170 0.77465 0.00000 0.00000 -0.00066 -0.00066 0.77399 D171 1.34837 -0.00001 0.00000 -0.00073 -0.00073 1.34764 D172 0.39593 0.00000 0.00000 -0.00066 -0.00066 0.39528 D173 -1.43942 0.00000 0.00000 -0.00056 -0.00056 -1.43999 D174 -0.86570 0.00000 0.00000 -0.00064 -0.00064 -0.86634 D175 -1.81814 0.00000 0.00000 -0.00057 -0.00057 -1.81871 D176 2.78161 0.00000 0.00000 -0.00070 -0.00070 2.78091 D177 -2.92785 0.00000 0.00000 -0.00078 -0.00078 -2.92863 D178 2.40290 0.00000 0.00000 -0.00071 -0.00071 2.40219 D179 0.04350 0.00000 0.00000 -0.00029 -0.00029 0.04321 D180 0.61722 -0.00001 0.00000 -0.00037 -0.00037 0.61685 D181 -0.33522 0.00000 0.00000 -0.00030 -0.00030 -0.33551 D182 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D183 -2.63558 -0.00001 0.00000 -0.00026 -0.00026 -2.63584 D184 -2.36576 -0.00001 0.00000 -0.00020 -0.00020 -2.36596 D185 1.88687 0.00001 0.00000 0.00026 0.00026 1.88712 D186 -1.55196 -0.00001 0.00000 0.00002 0.00002 -1.55194 D187 -1.95764 0.00000 0.00000 0.00033 0.00033 -1.95731 D188 1.69011 -0.00001 0.00000 -0.00007 -0.00007 1.69003 D189 1.95992 -0.00001 0.00000 -0.00001 -0.00001 1.95991 D190 -0.07063 0.00001 0.00000 0.00044 0.00044 -0.07019 D191 2.77372 -0.00001 0.00000 0.00021 0.00021 2.77393 D192 2.35101 0.00001 0.00000 0.00033 0.00033 2.35133 D193 -0.28443 0.00000 0.00000 -0.00008 -0.00008 -0.28451 D194 -0.01461 0.00000 0.00000 -0.00002 -0.00002 -0.01463 D195 -2.04517 0.00002 0.00000 0.00044 0.00044 -2.04473 D196 0.79919 0.00000 0.00000 0.00020 0.00020 0.79939 D197 -0.49096 0.00001 0.00000 0.00030 0.00030 -0.49066 D198 -0.08505 0.00001 0.00000 0.00055 0.00055 -0.08450 D199 0.90976 0.00001 0.00000 0.00066 0.00066 0.91042 D200 0.27053 0.00000 0.00000 0.00076 0.00076 0.27129 D201 2.97191 0.00000 0.00000 -0.00011 -0.00011 2.97180 D202 2.33268 -0.00001 0.00000 -0.00002 -0.00002 2.33266 D203 -0.50000 0.00000 0.00000 -0.00012 -0.00012 -0.50011 D204 1.55370 0.00000 0.00000 -0.00042 -0.00042 1.55328 D205 0.07042 0.00000 0.00000 0.00003 0.00003 0.07046 D206 -3.09091 0.00000 0.00000 -0.00042 -0.00042 -3.09132 D207 -0.76566 -0.00001 0.00000 -0.00030 -0.00030 -0.76596 D208 -2.24893 -0.00001 0.00000 0.00015 0.00015 -2.24878 D209 0.87292 -0.00001 0.00000 -0.00030 -0.00030 0.87262 D210 0.03127 0.00000 0.00000 -0.00019 -0.00019 0.03108 D211 -1.45201 0.00000 0.00000 0.00026 0.00026 -1.45175 D212 1.66985 0.00000 0.00000 -0.00019 -0.00019 1.66966 D213 -2.02082 0.00000 0.00000 -0.00095 -0.00095 -2.02176 D214 2.77910 0.00000 0.00000 -0.00050 -0.00050 2.77860 D215 -0.38223 0.00000 0.00000 -0.00095 -0.00095 -0.38318 D216 -0.25920 -0.00001 0.00000 -0.00035 -0.00035 -0.25954 D217 -1.74247 -0.00001 0.00000 0.00010 0.00010 -1.74237 D218 1.37939 -0.00001 0.00000 -0.00035 -0.00035 1.37904 D219 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D220 2.12887 0.00000 0.00000 0.00012 0.00012 2.12898 D221 2.69592 0.00001 0.00000 -0.00012 -0.00012 2.69580 D222 -1.45826 0.00000 0.00000 -0.00014 -0.00014 -1.45840 D223 1.60765 0.00000 0.00000 -0.00002 -0.00002 1.60762 D224 -2.54654 -0.00001 0.00000 -0.00004 -0.00004 -2.54658 D225 1.96483 0.00002 0.00000 0.00015 0.00015 1.96497 D226 -2.18936 0.00001 0.00000 0.00013 0.00013 -2.18923 D227 0.11954 0.00001 0.00000 0.00002 0.00002 0.11956 D228 -1.08762 0.00000 0.00000 -0.00032 -0.00032 -1.08794 D229 1.08990 0.00001 0.00000 0.00032 0.00032 1.09022 D230 -0.11726 0.00000 0.00000 -0.00002 -0.00002 -0.11728 D231 -2.03412 0.00001 0.00000 0.00072 0.00072 -2.03339 D232 3.04191 0.00000 0.00000 0.00038 0.00038 3.04229 D233 -0.11914 -0.00001 0.00000 -0.00042 -0.00042 -0.11956 D234 1.08772 0.00000 0.00000 0.00022 0.00022 1.08794 D235 -1.08957 -0.00001 0.00000 -0.00065 -0.00065 -1.09022 D236 0.11729 0.00000 0.00000 -0.00001 -0.00001 0.11728 D237 2.03445 -0.00001 0.00000 -0.00106 -0.00106 2.03339 D238 -3.04188 0.00000 0.00000 -0.00042 -0.00042 -3.04229 D239 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D240 -0.86831 -0.00001 0.00000 -0.00025 -0.00025 -0.86855 D241 -1.18400 -0.00001 0.00000 -0.00034 -0.00034 -1.18434 D242 -2.89424 0.00000 0.00000 0.00013 0.00013 -2.89411 D243 0.86839 0.00001 0.00000 0.00016 0.00016 0.86855 D244 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D245 -0.31562 0.00000 0.00000 -0.00016 -0.00016 -0.31578 D246 -2.02587 0.00001 0.00000 0.00031 0.00031 -2.02556 D247 1.18416 0.00001 0.00000 0.00018 0.00018 1.18433 D248 0.31583 0.00000 0.00000 -0.00005 -0.00005 0.31578 D249 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D250 -1.71011 0.00001 0.00000 0.00033 0.00033 -1.70977 D251 2.89428 0.00000 0.00000 -0.00017 -0.00017 2.89411 D252 2.02595 -0.00001 0.00000 -0.00040 -0.00040 2.02556 D253 1.71026 -0.00001 0.00000 -0.00049 -0.00049 1.70977 D254 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001672 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-2.873026D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.0739 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5188 -DE/DX = 0.0 ! ! R3 R(1,13) 2.2611 -DE/DX = 0.0 ! ! R4 R(1,14) 2.5059 -DE/DX = 0.0 ! ! R5 R(1,15) 2.8371 -DE/DX = 0.0 ! ! R6 R(1,22) 1.3699 -DE/DX = 0.0 ! ! R7 R(2,3) 2.2611 -DE/DX = 0.0 ! ! R8 R(2,4) 2.506 -DE/DX = 0.0 ! ! R9 R(2,5) 1.0739 -DE/DX = 0.0 ! ! R10 R(2,7) 1.5188 -DE/DX = 0.0 ! ! R11 R(2,16) 2.8369 -DE/DX = 0.0 ! ! R12 R(2,20) 1.3699 -DE/DX = 0.0 ! ! R13 R(3,4) 1.0633 -DE/DX = 0.0 ! ! R14 R(3,5) 2.6379 -DE/DX = 0.0 ! ! R15 R(3,7) 2.9058 -DE/DX = 0.0 ! ! R16 R(3,13) 1.3731 -DE/DX = 0.0 ! ! R17 R(3,16) 1.4815 -DE/DX = 0.0 ! ! R18 R(3,20) 2.7283 -DE/DX = 0.0 ! ! R19 R(4,20) 2.769 -DE/DX = 0.0 ! ! R20 R(6,13) 2.6379 -DE/DX = 0.0 ! ! R21 R(7,8) 1.0788 -DE/DX = 0.0001 ! ! R22 R(7,9) 1.0846 -DE/DX = 0.0001 ! ! R23 R(7,10) 1.5589 -DE/DX = 0.0 ! ! R24 R(8,16) 2.4254 -DE/DX = 0.0 ! ! R25 R(8,17) 2.6596 -DE/DX = 0.0 ! ! R26 R(8,19) 2.6882 -DE/DX = 0.0 ! ! R27 R(10,11) 1.0788 -DE/DX = 0.0001 ! ! R28 R(10,12) 1.0846 -DE/DX = 0.0001 ! ! R29 R(10,13) 2.9058 -DE/DX = 0.0 ! ! R30 R(11,15) 2.4254 -DE/DX = 0.0 ! ! R31 R(11,17) 2.6601 -DE/DX = 0.0 ! ! R32 R(11,18) 2.6878 -DE/DX = 0.0 ! ! R33 R(13,14) 1.0633 -DE/DX = 0.0 ! ! R34 R(13,15) 1.4815 -DE/DX = 0.0 ! ! R35 R(13,22) 2.7284 -DE/DX = 0.0 ! ! R36 R(14,22) 2.7691 -DE/DX = 0.0 ! ! R37 R(15,17) 1.3955 -DE/DX = 0.0 ! ! R38 R(15,18) 1.1912 -DE/DX = 0.0 ! ! R39 R(16,17) 1.3955 -DE/DX = 0.0 ! ! R40 R(16,19) 1.1912 -DE/DX = 0.0 ! ! R41 R(20,21) 1.0731 -DE/DX = 0.0 ! ! R42 R(20,22) 1.3976 -DE/DX = 0.0001 ! ! R43 R(22,23) 1.0731 -DE/DX = 0.0 ! ! A1 A(6,1,10) 115.9784 -DE/DX = 0.0 ! ! A2 A(6,1,14) 81.9636 -DE/DX = 0.0 ! ! A3 A(6,1,15) 86.8293 -DE/DX = 0.0 ! ! A4 A(6,1,22) 120.0648 -DE/DX = 0.0 ! ! A5 A(10,1,14) 123.0714 -DE/DX = 0.0 ! ! A6 A(10,1,15) 77.5962 -DE/DX = 0.0 ! ! A7 A(10,1,22) 119.6095 -DE/DX = 0.0 ! ! A8 A(14,1,15) 48.4012 -DE/DX = 0.0 ! ! A9 A(15,1,22) 124.8041 -DE/DX = 0.0 ! ! A10 A(4,2,5) 81.9688 -DE/DX = 0.0 ! ! A11 A(4,2,7) 123.0736 -DE/DX = 0.0 ! ! A12 A(4,2,16) 48.4017 -DE/DX = 0.0 ! ! A13 A(5,2,7) 115.9783 -DE/DX = 0.0 ! ! A14 A(5,2,16) 86.8208 -DE/DX = 0.0 ! ! A15 A(5,2,20) 120.0647 -DE/DX = 0.0 ! ! A16 A(7,2,16) 77.6027 -DE/DX = 0.0 ! ! A17 A(7,2,20) 119.6106 -DE/DX = 0.0 ! ! A18 A(16,2,20) 124.8047 -DE/DX = 0.0 ! ! A19 A(2,3,13) 107.4021 -DE/DX = 0.0 ! ! A20 A(4,3,5) 75.4691 -DE/DX = 0.0 ! ! A21 A(4,3,7) 120.8266 -DE/DX = 0.0 ! ! A22 A(4,3,13) 126.5986 -DE/DX = 0.0 ! ! A23 A(4,3,16) 119.7458 -DE/DX = 0.0 ! ! A24 A(5,3,7) 46.7032 -DE/DX = 0.0 ! ! A25 A(5,3,13) 131.1611 -DE/DX = 0.0 ! ! A26 A(5,3,16) 87.878 -DE/DX = 0.0 ! ! A27 A(5,3,20) 46.5553 -DE/DX = 0.0 ! ! A28 A(7,3,13) 91.8274 -DE/DX = 0.0 ! ! A29 A(7,3,16) 75.6517 -DE/DX = 0.0 ! ! A30 A(7,3,20) 52.5207 -DE/DX = 0.0 ! ! A31 A(13,3,16) 108.004 -DE/DX = 0.0 ! ! A32 A(13,3,20) 90.2592 -DE/DX = 0.0 ! ! A33 A(16,3,20) 125.7502 -DE/DX = 0.0 ! ! A34 A(2,7,8) 111.4087 -DE/DX = 0.0 ! ! A35 A(2,7,9) 105.9804 -DE/DX = 0.0 ! ! A36 A(2,7,10) 112.5889 -DE/DX = 0.0 ! ! A37 A(3,7,8) 82.4024 -DE/DX = 0.0 ! ! A38 A(3,7,9) 155.8026 -DE/DX = 0.0 ! ! A39 A(3,7,10) 88.1702 -DE/DX = 0.0 ! ! A40 A(8,7,9) 106.2706 -DE/DX = 0.0 ! ! A41 A(8,7,10) 111.6774 -DE/DX = 0.0 ! ! A42 A(9,7,10) 108.5046 -DE/DX = 0.0 ! ! A43 A(7,8,16) 106.1846 -DE/DX = 0.0 ! ! A44 A(7,8,17) 109.6623 -DE/DX = 0.0 ! ! A45 A(7,8,19) 123.8113 -DE/DX = 0.0 ! ! A46 A(17,8,19) 50.1562 -DE/DX = 0.0 ! ! A47 A(1,10,7) 112.5889 -DE/DX = 0.0 ! ! A48 A(1,10,11) 111.4065 -DE/DX = 0.0 ! ! A49 A(1,10,12) 105.9806 -DE/DX = 0.0 ! ! A50 A(7,10,11) 111.6789 -DE/DX = 0.0 ! ! A51 A(7,10,12) 108.505 -DE/DX = 0.0 ! ! A52 A(7,10,13) 88.1658 -DE/DX = 0.0 ! ! A53 A(11,10,12) 106.2708 -DE/DX = 0.0 ! ! A54 A(11,10,13) 82.4038 -DE/DX = 0.0 ! ! A55 A(12,10,13) 155.8049 -DE/DX = 0.0 ! ! A56 A(10,11,15) 106.1824 -DE/DX = 0.0 ! ! A57 A(10,11,17) 109.6473 -DE/DX = 0.0 ! ! A58 A(10,11,18) 123.8202 -DE/DX = 0.0 ! ! A59 A(17,11,18) 50.1554 -DE/DX = 0.0 ! ! A60 A(1,13,3) 107.4046 -DE/DX = 0.0 ! ! A61 A(3,13,6) 131.1634 -DE/DX = 0.0 ! ! A62 A(3,13,10) 91.8366 -DE/DX = 0.0 ! ! A63 A(3,13,14) 126.5989 -DE/DX = 0.0 ! ! A64 A(3,13,15) 108.0025 -DE/DX = 0.0 ! ! A65 A(3,13,22) 90.2549 -DE/DX = 0.0 ! ! A66 A(6,13,10) 46.7037 -DE/DX = 0.0 ! ! A67 A(6,13,14) 75.4594 -DE/DX = 0.0 ! ! A68 A(6,13,15) 87.8894 -DE/DX = 0.0 ! ! A69 A(6,13,22) 46.5548 -DE/DX = 0.0 ! ! A70 A(10,13,14) 120.8203 -DE/DX = 0.0 ! ! A71 A(10,13,15) 75.6508 -DE/DX = 0.0 ! ! A72 A(10,13,22) 52.5205 -DE/DX = 0.0 ! ! A73 A(14,13,15) 119.7459 -DE/DX = 0.0 ! ! A74 A(15,13,22) 125.7537 -DE/DX = 0.0 ! ! A75 A(1,15,11) 47.6829 -DE/DX = 0.0 ! ! A76 A(1,15,17) 113.0857 -DE/DX = 0.0 ! ! A77 A(1,15,18) 102.6713 -DE/DX = 0.0 ! ! A78 A(11,15,13) 95.5998 -DE/DX = 0.0 ! ! A79 A(13,15,17) 106.6741 -DE/DX = 0.0 ! ! A80 A(13,15,18) 131.1013 -DE/DX = 0.0 ! ! A81 A(17,15,18) 122.2151 -DE/DX = 0.0 ! ! A82 A(2,16,8) 47.6851 -DE/DX = 0.0 ! ! A83 A(2,16,17) 113.0784 -DE/DX = 0.0 ! ! A84 A(2,16,19) 102.6738 -DE/DX = 0.0 ! ! A85 A(3,16,8) 95.5999 -DE/DX = 0.0 ! ! A86 A(3,16,17) 106.6736 -DE/DX = 0.0 ! ! A87 A(3,16,19) 131.1017 -DE/DX = 0.0 ! ! A88 A(17,16,19) 122.2152 -DE/DX = 0.0 ! ! A89 A(8,17,11) 52.5725 -DE/DX = 0.0 ! ! A90 A(8,17,15) 107.6599 -DE/DX = 0.0 ! ! A91 A(11,17,16) 107.669 -DE/DX = 0.0 ! ! A92 A(15,17,16) 110.1918 -DE/DX = 0.0 ! ! A93 A(2,20,21) 120.0834 -DE/DX = 0.0 ! ! A94 A(2,20,22) 118.9948 -DE/DX = 0.0 ! ! A95 A(3,20,21) 112.6583 -DE/DX = 0.0 ! ! A96 A(3,20,22) 89.7428 -DE/DX = 0.0 ! ! A97 A(4,20,21) 90.4487 -DE/DX = 0.0 ! ! A98 A(4,20,22) 102.9719 -DE/DX = 0.0 ! ! A99 A(21,20,22) 119.3736 -DE/DX = 0.0 ! ! A100 A(1,22,20) 118.9947 -DE/DX = 0.0 ! ! A101 A(1,22,23) 120.0838 -DE/DX = 0.0 ! ! A102 A(13,22,20) 89.7431 -DE/DX = 0.0 ! ! A103 A(13,22,23) 112.6605 -DE/DX = 0.0 ! ! A104 A(14,22,20) 102.9768 -DE/DX = 0.0 ! ! A105 A(14,22,23) 90.452 -DE/DX = 0.0 ! ! A106 A(20,22,23) 119.3733 -DE/DX = 0.0 ! ! D1 D(6,1,10,7) 170.5461 -DE/DX = 0.0 ! ! D2 D(6,1,10,11) 44.1873 -DE/DX = 0.0 ! ! D3 D(6,1,10,12) -70.9825 -DE/DX = 0.0 ! ! D4 D(14,1,10,7) 72.9773 -DE/DX = 0.0 ! ! D5 D(14,1,10,11) -53.3815 -DE/DX = 0.0 ! ! D6 D(14,1,10,12) -168.5513 -DE/DX = 0.0 ! ! D7 D(15,1,10,7) 90.3435 -DE/DX = 0.0 ! ! D8 D(15,1,10,11) -36.0153 -DE/DX = 0.0 ! ! D9 D(15,1,10,12) -151.1851 -DE/DX = 0.0 ! ! D10 D(22,1,10,7) -32.832 -DE/DX = 0.0 ! ! D11 D(22,1,10,11) -159.1908 -DE/DX = 0.0 ! ! D12 D(22,1,10,12) 85.6394 -DE/DX = 0.0 ! ! D13 D(6,1,15,11) -98.2499 -DE/DX = 0.0 ! ! D14 D(6,1,15,17) -154.7625 -DE/DX = 0.0 ! ! D15 D(6,1,15,18) -21.1477 -DE/DX = 0.0 ! ! D16 D(10,1,15,11) 19.2258 -DE/DX = 0.0 ! ! D17 D(10,1,15,17) -37.2867 -DE/DX = 0.0 ! ! D18 D(10,1,15,18) 96.328 -DE/DX = 0.0 ! ! D19 D(14,1,15,11) 179.6854 -DE/DX = 0.0 ! ! D20 D(14,1,15,17) 123.1729 -DE/DX = 0.0 ! ! D21 D(14,1,15,18) -103.2124 -DE/DX = 0.0 ! ! D22 D(22,1,15,11) 136.8216 -DE/DX = 0.0 ! ! D23 D(22,1,15,17) 80.3091 -DE/DX = 0.0 ! ! D24 D(22,1,15,18) -146.0762 -DE/DX = 0.0 ! ! D25 D(6,1,22,20) -169.4322 -DE/DX = 0.0 ! ! D26 D(6,1,22,23) -3.706 -DE/DX = 0.0 ! ! D27 D(10,1,22,20) 34.9081 -DE/DX = 0.0 ! ! D28 D(10,1,22,23) -159.3657 -DE/DX = 0.0 ! ! D29 D(15,1,22,20) -60.4942 -DE/DX = 0.0 ! ! D30 D(15,1,22,23) 105.232 -DE/DX = 0.0 ! ! D31 D(4,2,7,8) 53.3833 -DE/DX = 0.0 ! ! D32 D(4,2,7,9) 168.554 -DE/DX = 0.0 ! ! D33 D(4,2,7,10) -72.9753 -DE/DX = 0.0 ! ! D34 D(5,2,7,8) -44.1935 -DE/DX = 0.0 ! ! D35 D(5,2,7,9) 70.9771 -DE/DX = 0.0 ! ! D36 D(5,2,7,10) -170.5521 -DE/DX = 0.0 ! ! D37 D(16,2,7,8) 36.0029 -DE/DX = 0.0 ! ! D38 D(16,2,7,9) 151.1735 -DE/DX = 0.0 ! ! D39 D(16,2,7,10) -90.3557 -DE/DX = 0.0 ! ! D40 D(20,2,7,8) 159.1827 -DE/DX = 0.0 ! ! D41 D(20,2,7,9) -85.6467 -DE/DX = 0.0 ! ! D42 D(20,2,7,10) 32.8241 -DE/DX = 0.0 ! ! D43 D(4,2,16,8) -179.6627 -DE/DX = 0.0 ! ! D44 D(4,2,16,17) -123.1777 -DE/DX = 0.0 ! ! D45 D(4,2,16,19) 103.2107 -DE/DX = 0.0 ! ! D46 D(5,2,16,8) 98.2581 -DE/DX = 0.0 ! ! D47 D(5,2,16,17) 154.7431 -DE/DX = 0.0 ! ! D48 D(5,2,16,19) 21.1315 -DE/DX = 0.0 ! ! D49 D(7,2,16,8) -19.2186 -DE/DX = 0.0 ! ! D50 D(7,2,16,17) 37.2664 -DE/DX = 0.0 ! ! D51 D(7,2,16,19) -96.3452 -DE/DX = 0.0 ! ! D52 D(20,2,16,8) -136.8201 -DE/DX = 0.0 ! ! D53 D(20,2,16,17) -80.3351 -DE/DX = 0.0 ! ! D54 D(20,2,16,19) 146.0533 -DE/DX = 0.0 ! ! D55 D(5,2,20,21) 3.7052 -DE/DX = 0.0 ! ! D56 D(5,2,20,22) 169.4312 -DE/DX = 0.0 ! ! D57 D(7,2,20,21) 159.3668 -DE/DX = 0.0 ! ! D58 D(7,2,20,22) -34.9071 -DE/DX = 0.0 ! ! D59 D(16,2,20,21) -105.2208 -DE/DX = 0.0 ! ! D60 D(16,2,20,22) 60.5053 -DE/DX = 0.0 ! ! D61 D(20,3,4,2) 28.6456 -DE/DX = 0.0 ! ! D62 D(4,3,7,8) -112.3184 -DE/DX = 0.0 ! ! D63 D(4,3,7,9) 0.8088 -DE/DX = 0.0 ! ! D64 D(4,3,7,10) 135.5273 -DE/DX = 0.0 ! ! D65 D(5,3,7,8) -96.8415 -DE/DX = 0.0 ! ! D66 D(5,3,7,9) 16.2857 -DE/DX = 0.0 ! ! D67 D(5,3,7,10) 151.0041 -DE/DX = 0.0 ! ! D68 D(13,3,7,8) 112.146 -DE/DX = 0.0 ! ! D69 D(13,3,7,9) -134.7268 -DE/DX = 0.0 ! ! D70 D(13,3,7,10) -0.0083 -DE/DX = 0.0 ! ! D71 D(16,3,7,8) 4.0243 -DE/DX = 0.0 ! ! D72 D(16,3,7,9) 117.1515 -DE/DX = 0.0 ! ! D73 D(16,3,7,10) -108.13 -DE/DX = 0.0 ! ! D74 D(20,3,7,8) -158.9289 -DE/DX = 0.0 ! ! D75 D(20,3,7,9) -45.8017 -DE/DX = 0.0 ! ! D76 D(20,3,7,10) 88.9168 -DE/DX = 0.0 ! ! D77 D(2,3,13,1) 0.0096 -DE/DX = 0.0 ! ! D78 D(2,3,13,6) 0.5295 -DE/DX = 0.0 ! ! D79 D(2,3,13,10) -27.421 -DE/DX = 0.0 ! ! D80 D(2,3,13,14) 104.0558 -DE/DX = 0.0 ! ! D81 D(2,3,13,15) -102.9256 -DE/DX = 0.0 ! ! D82 D(2,3,13,22) 25.0867 -DE/DX = 0.0 ! ! D83 D(4,3,13,1) -104.0413 -DE/DX = 0.0 ! ! D84 D(4,3,13,6) -103.5213 -DE/DX = 0.0 ! ! D85 D(4,3,13,10) -131.4719 -DE/DX = 0.0 ! ! D86 D(4,3,13,14) 0.0049 -DE/DX = 0.0 ! ! D87 D(4,3,13,15) 153.0235 -DE/DX = 0.0 ! ! D88 D(4,3,13,22) -78.9641 -DE/DX = 0.0 ! ! D89 D(5,3,13,1) -0.5016 -DE/DX = 0.0 ! ! D90 D(5,3,13,6) 0.0184 -DE/DX = 0.0 ! ! D91 D(5,3,13,10) -27.9321 -DE/DX = 0.0 ! ! D92 D(5,3,13,14) 103.5447 -DE/DX = 0.0 ! ! D93 D(5,3,13,15) -103.4368 -DE/DX = 0.0 ! ! D94 D(5,3,13,22) 24.5756 -DE/DX = 0.0 ! ! D95 D(7,3,13,1) 27.435 -DE/DX = 0.0 ! ! D96 D(7,3,13,6) 27.955 -DE/DX = 0.0 ! ! D97 D(7,3,13,10) 0.0045 -DE/DX = 0.0 ! ! D98 D(7,3,13,14) 131.4813 -DE/DX = 0.0 ! ! D99 D(7,3,13,15) -75.5002 -DE/DX = 0.0 ! ! D100 D(7,3,13,22) 52.5122 -DE/DX = 0.0 ! ! D101 D(16,3,13,1) 102.9375 -DE/DX = 0.0 ! ! D102 D(16,3,13,6) 103.4575 -DE/DX = 0.0 ! ! D103 D(16,3,13,10) 75.5069 -DE/DX = 0.0 ! ! D104 D(16,3,13,14) -153.0162 -DE/DX = 0.0 ! ! D105 D(16,3,13,15) 0.0023 -DE/DX = 0.0 ! ! D106 D(16,3,13,22) 128.0147 -DE/DX = 0.0 ! ! D107 D(20,3,13,1) -25.0733 -DE/DX = 0.0 ! ! D108 D(20,3,13,6) -24.5533 -DE/DX = 0.0 ! ! D109 D(20,3,13,10) -52.5039 -DE/DX = 0.0 ! ! D110 D(20,3,13,14) 78.973 -DE/DX = 0.0 ! ! D111 D(20,3,13,15) -128.0085 -DE/DX = 0.0 ! ! D112 D(20,3,13,22) 0.0039 -DE/DX = 0.0 ! ! D113 D(4,3,16,8) 115.8019 -DE/DX = 0.0 ! ! D114 D(4,3,16,17) -159.2366 -DE/DX = 0.0 ! ! D115 D(4,3,16,19) 21.8938 -DE/DX = 0.0 ! ! D116 D(5,3,16,8) 43.8824 -DE/DX = 0.0 ! ! D117 D(5,3,16,17) 128.8438 -DE/DX = 0.0 ! ! D118 D(5,3,16,19) -50.0258 -DE/DX = 0.0 ! ! D119 D(7,3,16,8) -1.7815 -DE/DX = 0.0 ! ! D120 D(7,3,16,17) 83.18 -DE/DX = 0.0 ! ! D121 D(7,3,16,19) -95.6897 -DE/DX = 0.0 ! ! D122 D(13,3,16,8) -89.0003 -DE/DX = 0.0 ! ! D123 D(13,3,16,17) -4.0388 -DE/DX = 0.0 ! ! D124 D(13,3,16,19) 177.0915 -DE/DX = 0.0 ! ! D125 D(20,3,16,8) 14.8761 -DE/DX = 0.0 ! ! D126 D(20,3,16,17) 99.8376 -DE/DX = 0.0 ! ! D127 D(20,3,16,19) -79.0321 -DE/DX = 0.0 ! ! D128 D(5,3,20,21) 83.5535 -DE/DX = 0.0 ! ! D129 D(5,3,20,22) -154.4642 -DE/DX = 0.0 ! ! D130 D(7,3,20,21) 145.906 -DE/DX = 0.0 ! ! D131 D(7,3,20,22) -92.1117 -DE/DX = 0.0 ! ! D132 D(13,3,20,21) -121.9899 -DE/DX = 0.0 ! ! D133 D(13,3,20,22) -0.0076 -DE/DX = 0.0 ! ! D134 D(16,3,20,21) 125.4218 -DE/DX = 0.0 ! ! D135 D(16,3,20,22) -112.5959 -DE/DX = 0.0 ! ! D136 D(2,7,8,16) -44.3665 -DE/DX = 0.0 ! ! D137 D(2,7,8,17) -77.2435 -DE/DX = 0.0 ! ! D138 D(2,7,8,19) -22.6629 -DE/DX = 0.0 ! ! D139 D(3,7,8,16) -2.4784 -DE/DX = 0.0 ! ! D140 D(3,7,8,17) -35.3554 -DE/DX = 0.0 ! ! D141 D(3,7,8,19) 19.2251 -DE/DX = 0.0 ! ! D142 D(9,7,8,16) -159.3578 -DE/DX = 0.0 ! ! D143 D(9,7,8,17) 167.7652 -DE/DX = 0.0 ! ! D144 D(9,7,8,19) -137.6542 -DE/DX = 0.0 ! ! D145 D(10,7,8,16) 82.4912 -DE/DX = 0.0 ! ! D146 D(10,7,8,17) 49.6142 -DE/DX = 0.0 ! ! D147 D(10,7,8,19) 104.1948 -DE/DX = 0.0 ! ! D148 D(2,7,10,1) 0.0053 -DE/DX = 0.0 ! ! D149 D(2,7,10,11) 126.2176 -DE/DX = 0.0 ! ! D150 D(2,7,10,12) -116.9753 -DE/DX = 0.0 ! ! D151 D(2,7,10,13) 45.1376 -DE/DX = 0.0 ! ! D152 D(3,7,10,1) -45.1284 -DE/DX = 0.0 ! ! D153 D(3,7,10,11) 81.084 -DE/DX = 0.0 ! ! D154 D(3,7,10,12) -162.1089 -DE/DX = 0.0 ! ! D155 D(3,7,10,13) 0.0039 -DE/DX = 0.0 ! ! D156 D(8,7,10,1) -126.2089 -DE/DX = 0.0 ! ! D157 D(8,7,10,11) 0.0035 -DE/DX = 0.0 ! ! D158 D(8,7,10,12) 116.8106 -DE/DX = 0.0 ! ! D159 D(8,7,10,13) -81.0765 -DE/DX = 0.0 ! ! D160 D(9,7,10,1) 116.9853 -DE/DX = 0.0 ! ! D161 D(9,7,10,11) -116.8024 -DE/DX = 0.0 ! ! D162 D(9,7,10,12) 0.0047 -DE/DX = 0.0 ! ! D163 D(9,7,10,13) 162.1176 -DE/DX = 0.0 ! ! D164 D(7,8,16,2) 28.1199 -DE/DX = 0.0 ! ! D165 D(7,8,16,3) 4.846 -DE/DX = 0.0 ! ! D166 D(7,8,17,11) -52.1306 -DE/DX = 0.0 ! ! D167 D(7,8,17,15) -15.5262 -DE/DX = 0.0 ! ! D168 D(19,8,17,11) -170.26 -DE/DX = 0.0 ! ! D169 D(19,8,17,15) -133.6556 -DE/DX = 0.0 ! ! D170 D(1,10,11,15) 44.3842 -DE/DX = 0.0 ! ! D171 D(1,10,11,17) 77.2561 -DE/DX = 0.0 ! ! D172 D(1,10,11,18) 22.6854 -DE/DX = 0.0 ! ! D173 D(7,10,11,15) -82.4728 -DE/DX = 0.0 ! ! D174 D(7,10,11,17) -49.6009 -DE/DX = 0.0 ! ! D175 D(7,10,11,18) -104.1717 -DE/DX = 0.0 ! ! D176 D(12,10,11,15) 159.3748 -DE/DX = 0.0 ! ! D177 D(12,10,11,17) -167.7533 -DE/DX = 0.0 ! ! D178 D(12,10,11,18) 137.676 -DE/DX = 0.0 ! ! D179 D(13,10,11,15) 2.4923 -DE/DX = 0.0 ! ! D180 D(13,10,11,17) 35.3642 -DE/DX = 0.0 ! ! D181 D(13,10,11,18) -19.2065 -DE/DX = 0.0 ! ! D182 D(7,10,13,3) -0.0083 -DE/DX = 0.0 ! ! D183 D(7,10,13,6) -151.0075 -DE/DX = 0.0 ! ! D184 D(7,10,13,14) -135.5483 -DE/DX = 0.0 ! ! D185 D(7,10,13,15) 108.1095 -DE/DX = 0.0 ! ! D186 D(7,10,13,22) -88.9209 -DE/DX = 0.0 ! ! D187 D(11,10,13,3) -112.1647 -DE/DX = 0.0 ! ! D188 D(11,10,13,6) 96.8361 -DE/DX = 0.0 ! ! D189 D(11,10,13,14) 112.2954 -DE/DX = 0.0 ! ! D190 D(11,10,13,15) -4.0469 -DE/DX = 0.0 ! ! D191 D(11,10,13,22) 158.9227 -DE/DX = 0.0 ! ! D192 D(12,10,13,3) 134.7027 -DE/DX = 0.0 ! ! D193 D(12,10,13,6) -16.2965 -DE/DX = 0.0 ! ! D194 D(12,10,13,14) -0.8372 -DE/DX = 0.0 ! ! D195 D(12,10,13,15) -117.1794 -DE/DX = 0.0 ! ! D196 D(12,10,13,22) 45.7901 -DE/DX = 0.0 ! ! D197 D(10,11,15,1) -28.1298 -DE/DX = 0.0 ! ! D198 D(10,11,15,13) -4.8731 -DE/DX = 0.0 ! ! D199 D(10,11,17,8) 52.1255 -DE/DX = 0.0 ! ! D200 D(10,11,17,16) 15.5002 -DE/DX = 0.0 ! ! D201 D(18,11,17,8) 170.2779 -DE/DX = 0.0 ! ! D202 D(18,11,17,16) 133.6526 -DE/DX = 0.0 ! ! D203 D(22,13,14,1) -28.6477 -DE/DX = 0.0 ! ! D204 D(3,13,15,11) 89.0204 -DE/DX = 0.0 ! ! D205 D(3,13,15,17) 4.035 -DE/DX = 0.0 ! ! D206 D(3,13,15,18) -177.0958 -DE/DX = 0.0 ! ! D207 D(6,13,15,11) -43.869 -DE/DX = 0.0 ! ! D208 D(6,13,15,17) -128.8544 -DE/DX = 0.0 ! ! D209 D(6,13,15,18) 50.0148 -DE/DX = 0.0 ! ! D210 D(10,13,15,11) 1.7915 -DE/DX = 0.0 ! ! D211 D(10,13,15,17) -83.1939 -DE/DX = 0.0 ! ! D212 D(10,13,15,18) 95.6753 -DE/DX = 0.0 ! ! D213 D(14,13,15,11) -115.7842 -DE/DX = 0.0 ! ! D214 D(14,13,15,17) 159.2304 -DE/DX = 0.0 ! ! D215 D(14,13,15,18) -21.9004 -DE/DX = 0.0 ! ! D216 D(22,13,15,11) -14.8508 -DE/DX = 0.0 ! ! D217 D(22,13,15,17) -99.8362 -DE/DX = 0.0 ! ! D218 D(22,13,15,18) 79.033 -DE/DX = 0.0 ! ! D219 D(3,13,22,20) -0.0076 -DE/DX = 0.0 ! ! D220 D(3,13,22,23) 121.9751 -DE/DX = 0.0 ! ! D221 D(6,13,22,20) 154.4649 -DE/DX = 0.0 ! ! D222 D(6,13,22,23) -83.5524 -DE/DX = 0.0 ! ! D223 D(10,13,22,20) 92.1114 -DE/DX = 0.0 ! ! D224 D(10,13,22,23) -145.9059 -DE/DX = 0.0 ! ! D225 D(15,13,22,20) 112.5764 -DE/DX = 0.0 ! ! D226 D(15,13,22,23) -125.4408 -DE/DX = 0.0 ! ! D227 D(1,15,17,8) 6.8492 -DE/DX = 0.0 ! ! D228 D(1,15,17,16) -62.316 -DE/DX = 0.0 ! ! D229 D(13,15,17,8) 62.4464 -DE/DX = 0.0 ! ! D230 D(13,15,17,16) -6.7187 -DE/DX = 0.0 ! ! D231 D(18,15,17,8) -116.5464 -DE/DX = 0.0 ! ! D232 D(18,15,17,16) 174.2884 -DE/DX = 0.0 ! ! D233 D(2,16,17,11) -6.8264 -DE/DX = 0.0 ! ! D234 D(2,16,17,15) 62.3215 -DE/DX = 0.0 ! ! D235 D(3,16,17,11) -62.4278 -DE/DX = 0.0 ! ! D236 D(3,16,17,15) 6.7201 -DE/DX = 0.0 ! ! D237 D(19,16,17,11) 116.5654 -DE/DX = 0.0 ! ! D238 D(19,16,17,15) -174.2867 -DE/DX = 0.0 ! ! D239 D(2,20,22,1) 0.0013 -DE/DX = 0.0 ! ! D240 D(2,20,22,13) -49.7502 -DE/DX = 0.0 ! ! D241 D(2,20,22,14) -67.838 -DE/DX = 0.0 ! ! D242 D(2,20,22,23) -165.8278 -DE/DX = 0.0 ! ! D243 D(3,20,22,1) 49.7553 -DE/DX = 0.0 ! ! D244 D(3,20,22,13) 0.0038 -DE/DX = 0.0 ! ! D245 D(3,20,22,14) -18.084 -DE/DX = 0.0 ! ! D246 D(3,20,22,23) -116.0737 -DE/DX = 0.0 ! ! D247 D(4,20,22,1) 67.8472 -DE/DX = 0.0 ! ! D248 D(4,20,22,13) 18.0957 -DE/DX = 0.0 ! ! D249 D(4,20,22,14) 0.0079 -DE/DX = 0.0 ! ! D250 D(4,20,22,23) -97.9819 -DE/DX = 0.0 ! ! D251 D(21,20,22,1) 165.8301 -DE/DX = 0.0 ! ! D252 D(21,20,22,13) 116.0786 -DE/DX = 0.0 ! ! D253 D(21,20,22,14) 97.9908 -DE/DX = 0.0 ! ! D254 D(21,20,22,23) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-2\Freq\RHF\3-21G\C10H10O3\SCAN-USER-1\30-Oct-2012\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq\\Exo o pt+freq HF\\0,1\C,-1.3856762535,-1.3627026311,0.1309422025\C,-1.385031 8931,1.3629996574,0.1317246738\C,0.3530702734,0.6866800272,-1.14663112 86\H,0.0295512076,1.3208035419,-1.936433344\H,-1.2569784826,2.42293365 4,0.0158817485\H,-1.2581182618,-2.4226268871,0.0144903237\C,-0.9312349 839,0.7791142408,1.4583341448\H,0.0258634776,1.1772360659,1.7569776852 \H,-1.6473169833,1.1233504463,2.1966593093\C,-0.9316742899,-0.77979964 59,1.4579084046\H,0.0251692709,-1.1786485082,1.7563888217\H,-1.6480089 693,-1.1240429508,2.195984028\C,0.3528365847,-0.6864450014,-1.14686689 48\H,0.0291697277,-1.3201941765,-1.9369151621\C,1.420219246,-1.1446493 844,-0.2273390078\C,1.4206305589,1.1442402796,-0.2270022758\O,1.959759 5987,-0.0003842331,0.3616554109\O,1.8040377994,-2.2393373254,0.0432627 515\O,1.8048589641,2.2387085129,0.0438947978\C,-2.3228383498,0.6993874 537,-0.6145051338\H,-2.8896891074,1.226100435,-1.3580230911\C,-2.32316 1001,-0.6982186858,-0.6149175567\H,-2.8902421334,-1.2242268851,-1.3587 587074\\Version=EM64L-G09RevC.01\State=1-A\HF=-605.603591\RMSD=1.050e- 09\RMSF=6.031e-05\ZeroPoint=0.1954611\Thermal=0.2049257\Dipole=-2.1825 021,0.000476,-0.8324449\DipoleDeriv=-0.4747139,-0.1070879,0.1741288,0. 0434706,0.108015,-0.030547,-0.1345028,-0.1953017,0.186078,-0.4747192,0 .1072266,0.1741668,-0.0431684,0.1078035,0.0304221,-0.1343943,0.1953379 ,0.186239,-0.1422763,-0.3419938,-0.12645,-0.6626069,-0.0848566,0.11685 52,-0.2998103,-0.1667977,-0.0429106,0.0145415,0.033332,-0.0048253,-0.0 232889,0.0567379,0.0335803,-0.0070419,-0.0076133,0.0466338,0.1106647,0 .0036288,-0.0239768,-0.0027599,-0.039088,0.0185522,-0.0225758,0.008601 4,0.0431703,0.1106524,-0.0036884,-0.0239921,0.0026984,-0.0390867,-0.01 85937,-0.0225733,-0.0086433,0.0431563,0.1743945,0.0469098,0.0084655,-0 .0241777,-0.0418855,0.0261279,-0.0551059,0.0319741,0.0147913,-0.015699 9,-0.0689045,-0.078864,-0.04142,0.0314311,-0.0088689,-0.0059076,0.0057 133,0.0703259,0.0035802,0.0481527,0.0729199,0.0278645,0.0677059,-0.009 3324,0.0511358,-0.0790033,-0.0465102,0.1743754,-0.0470169,0.0084033,0. 0241158,-0.0418306,-0.0261794,-0.0551176,-0.0319968,0.0147948,-0.01565 26,0.0689811,-0.0788299,0.0414307,0.0313605,0.0089226,-0.005898,-0.005 7357,0.0703287,0.0035147,-0.0481685,0.0729164,-0.0278596,0.0676949,0.0 093507,0.0511601,0.079042,-0.046455,-0.1418589,0.3420095,-0.1263952,0. 662703,-0.0852578,-0.116805,-0.2994275,0.1668994,-0.0429467,0.0145323, -0.0332987,-0.0048442,0.0233123,0.0567539,-0.0335819,-0.0070306,0.0076 156,0.0466299,1.2994087,-0.1982471,0.1341761,-0.4216797,1.7654489,0.02 40608,0.675883,-0.1296039,0.6019104,1.2996749,0.1984382,0.1342244,0.42 17244,1.7652284,-0.0238322,0.6760688,0.1297114,0.6019118,-0.7327686,-0 .0000843,-0.1825425,-0.0000661,-1.3457362,-0.0000811,-0.2902333,-0.000 0633,-0.5294408,-0.7133623,0.2813296,-0.0460858,0.4104704,-1.1402078,0 .0053214,-0.2535073,0.195185,-0.4428461,-0.7136214,-0.2814878,-0.04617 14,-0.410589,-1.1399284,-0.0054667,-0.2537267,-0.1952917,-0.442875,0.0 081817,0.0341901,0.0696253,0.3891566,-0.094359,-0.2629445,0.3539645,-0 .3643377,-0.1960304,0.1016078,0.0046065,-0.0878902,0.0449382,0.0442892 ,0.0429255,-0.1575886,0.0865947,0.0298915,0.0079569,-0.0342487,0.06976 03,-0.3893962,-0.0946204,0.2629922,0.3538871,0.3642334,-0.1956576,0.10 15875,-0.0045782,-0.0879196,-0.0448726,0.0443876,-0.042878,-0.1576576, -0.0865199,0.0298108\Polar=102.7947167,0.0016467,111.3808149,4.7614111 ,0.0054441,74.711849\PolarDeriv=16.4606907,4.8008903,-2.5173019,-10.36 54047,0.3075045,2.2461013,-1.9020404,-2.6854751,0.4235428,0.5588709,1. 8465904,-2.014229,3.479784,0.0597405,4.0431234,-2.240111,-3.8881145,2. 292919,16.4590754,-4.8023139,-2.5136704,-10.366243,-0.3027036,2.246195 4,1.8905237,-2.6836156,-0.4244249,-0.5537021,1.8436821,2.0142657,3.480 076,-0.058833,4.0390098,-2.238859,3.8914623,2.3000483,2.1337462,10.708 3131,5.3024578,3.2260976,-1.9690616,-1.1505056,23.3276688,1.3768224,4. 0029102,-12.8737075,0.7350455,3.3573483,8.0496434,-2.6014257,1.0857262 ,-3.8128819,0.5204585,0.6953861,0.1517956,-0.3346326,-1.0161098,-1.809 6793,0.5836435,-0.2327938,0.5141404,0.3854389,2.8763558,-0.0101203,-2. 5102245,2.1621034,-1.47385,0.62754,-1.5517649,0.8651209,2.7532335,-5.2 946026,0.200594,1.3186229,0.1811867,-0.2488434,0.2004931,0.6440018,-0. 3083097,-0.6515113,9.1247099,0.2928679,-0.4497288,0.1552576,-0.1057166 ,-0.023117,-0.6524498,0.0197956,1.4473465,-0.0168024,0.1995176,-1.3189 246,0.1784564,-0.2496851,-0.2008006,0.6435249,0.3076755,-0.6550784,-9. 1239647,-0.2933256,-0.4539857,-0.1560983,-0.1055555,0.022567,-0.656102 6,0.0188003,-1.4480467,-0.0185085,-1.7586316,-1.3847021,-0.0098908,-1. 288957,0.9493652,1.7684527,-1.3541312,0.0429218,3.4948864,0.0107155,-0 .5940669,-1.4278236,-0.3179122,0.4454591,-0.8926965,1.4701299,-2.57642 82,-1.9083457,2.9099542,1.6208877,0.8738493,1.8071327,0.5170591,1.1320 839,0.6940775,1.3192622,1.1561521,0.3094461,1.098723,1.0526164,0.00564 54,0.4731456,0.4504664,1.7461601,1.4782676,1.8257554,-3.1632101,1.6653 151,-0.8657287,2.9757399,-1.1845001,-2.7758387,0.846926,-1.2822895,1.7 176554,-0.586699,2.3344518,1.6948503,1.2683726,-1.1038885,1.19483,-2.9 62412,2.7728526,6.4011899,-1.756029,1.3860983,-0.0123786,-1.288502,-0. 9501588,1.7677155,1.3548061,0.0397331,-3.493678,-0.0107862,-0.5978147, 1.4270235,-0.3175318,-0.4463983,-0.8969907,1.4704785,2.5758568,-1.9031 166,2.9078311,-1.6222301,0.8754577,1.8056493,-0.5176074,1.1310327,-0.6 944744,1.3200625,-1.159605,-0.3097379,1.1001371,-1.0530725,0.0046366,- 0.4733844,0.4520994,1.7451001,-1.4793874,1.8234826,-3.1658042,-1.66669 12,-0.8663589,2.9758035,1.18541,-2.775437,-0.8474168,-1.2829191,-1.719 1459,0.5873047,2.3349077,-1.6940716,1.2691188,1.1049514,1.1958264,-2.9 629949,-2.7727656,6.3963309,2.1162648,-10.7087826,5.307234,3.2294509,1 .9693265,-1.1519684,-23.3301833,1.3791825,-4.006037,12.8747862,0.73059 96,-3.3569642,8.0440533,2.6007148,1.0835639,-3.8082424,-0.5185243,0.69 58941,0.1526086,0.3353833,-1.0168887,-1.8104824,-0.583925,-0.2332156,- 0.5133448,0.3850924,-2.8740656,0.0097274,-2.5094561,-2.1619714,-1.4750 719,-0.627673,-1.5504444,0.8646907,-2.7534075,-5.2978541,-8.1359114,7. 0412922,-5.1931335,-0.2263456,0.9026264,0.1482788,7.432075,-4.4215475, 8.3588725,-0.7442045,-1.7041644,-0.5542623,-10.6170816,3.1200002,-3.79 43794,1.9591614,2.7853056,-1.659585,-8.1437852,-7.0426575,-5.191203,-0 .2287583,-0.9045479,0.1481104,-7.4292472,-4.4198321,-8.3520938,0.74139 64,-1.7054568,0.5541075,-10.6224148,-3.120216,-3.7929354,1.9579412,-2. 7868865,-1.66082,3.6469303,-0.0011797,0.4971253,2.8448977,-0.0005556,0 .7007676,-0.0016908,-1.1823416,0.0002597,-0.001031,-0.2371024,-0.00051 46,4.2027172,-0.0012593,0.7430602,2.3737025,-0.0007067,2.5833132,7.756 7908,-6.801836,3.993781,0.4759649,-0.4779524,0.2640426,-9.7710258,7.17 28752,-14.9149366,0.7611343,1.52509,-0.6665071,4.1916948,-1.0534737,1. 7127606,1.1845319,-4.2504931,1.6502304,7.7658143,6.8032125,3.9941515,0 .4776576,0.4794364,0.2645765,9.7727349,7.1733636,14.907634,-0.7589468, 1.5277584,0.6664937,4.1953649,1.0549839,1.7139552,1.1864553,4.2504706, 1.6525426,-14.1642322,2.6461577,0.1623839,6.155806,-0.9336473,-0.94699 12,-11.3247095,1.8077736,1.4535925,12.3058687,-0.3856505,-4.8266208,-3 .7910181,-0.8066038,-0.7789931,4.4177021,-2.573504,-1.5918169,-4.20541 93,2.1140079,-1.164084,-2.1193591,0.732541,-1.4465442,1.786527,-2.4765 015,2.3315968,1.637578,-1.7739243,1.257875,-2.7893365,1.7705128,-1.183 4443,-3.8318163,2.4677214,-3.688246,-14.1605151,-2.6436071,0.1630742,6 .149634,0.9303952,-0.9436213,11.3346016,1.8123498,-1.4540841,-12.31081 21,-0.3833447,4.8273579,-3.7836511,0.8055968,-0.7838371,4.4126265,2.57 08701,-1.585329,-4.2080755,-2.1126235,-1.1624094,-2.1215742,-0.7323405 ,-1.4479683,-1.7851827,-2.4737663,-2.3261325,-1.636623,-1.7720658,-1.2 571639,-2.7919667,-1.7689393,-1.1803832,-3.8350794,-2.4655811,-3.69206 56\HyperPolar=365.1974835,-0.0370663,-41.8095788,0.0319719,-154.371752 1,0.015608,-24.4926399,9.726914,-0.0059751,-37.2851798\PG=C01 [X(C10H1 0O3)]\NImag=1\\0.31825983,-0.16529397,0.76656924,0.23973401,-0.0125475 9,0.48974380,-0.08327262,0.00358445,-0.00070053,0.31844037,-0.00354778 ,-0.00432532,-0.00558472,0.16536018,0.76639377,-0.00069557,0.00558513, -0.00550568,0.23984546,0.01259542,0.48973669,0.02605574,-0.00329699,-0 .00203198,0.07052779,-0.00645120,-0.01551494,0.31305458,-0.08538456,-0 .00442202,0.00875077,-0.08118555,-0.01341546,0.00974041,0.01196540,0.7 7288590,-0.03631271,0.00625857,0.00058802,-0.05114245,0.00688070,-0.00 504461,0.26496368,-0.20221456,0.50941977,-0.00754017,-0.00097641,0.000 89143,-0.01627956,-0.00331168,0.00915380,-0.07031528,0.04606265,-0.096 25886,0.08439818,0.00152198,-0.00054493,-0.00019789,0.00187335,0.00132 621,-0.00185421,0.05963599,-0.18672039,0.15106536,-0.06715787,0.188727 07,0.00560803,-0.00014531,-0.00057434,0.01074679,0.00216967,-0.0064203 1,-0.10376939,0.16241648,-0.24576172,0.09672439,-0.16167979,0.25061958 ,-0.00001781,0.00187824,-0.00046122,-0.05646357,-0.03478089,-0.0090208 7,-0.00396778,0.00755238,0.00099812,0.00125992,0.00010945,-0.00027976, 0.05238461,0.00070646,0.00042095,0.00020229,-0.04371203,-0.36865527,0. 03622576,0.00107285,-0.00153224,0.00062365,-0.00005344,0.00018324,-0.0 0066634,0.04537897,0.38707523,-0.00114802,-0.00159885,-0.00100264,-0.0 0762521,0.03697285,-0.06308861,0.00283714,-0.00628709,-0.00077486,-0.0 0060604,-0.00035791,0.00009829,0.00949176,-0.03896352,0.06392597,-0.05 642520,0.03464098,-0.00901688,-0.00001851,-0.00187781,-0.00046225,-0.0 0073676,0.00203429,0.00155844,0.00002525,-0.00015437,-0.00010248,-0.00 028779,0.00013542,0.00030931,0.05234104,0.04357216,-0.36865527,-0.0363 9771,-0.00070561,0.00042138,-0.00020118,0.00056103,-0.00010930,0.00033 131,-0.00007628,-0.00001634,0.00004222,-0.00013546,-0.00002704,0.00011 015,-0.04522957,0.38707810,-0.00761757,-0.03714577,-0.06313140,-0.0011 4796,0.00160011,-0.00100198,0.00096477,-0.00186902,-0.00149328,-0.0001 3838,0.00017434,0.00020297,0.00030915,-0.00011028,-0.00005711,0.009482 90,0.03914582,0.06397107,0.00712559,-0.01206809,0.00457185,-0.08370828 ,0.00631096,-0.03317879,-0.01012005,0.00599455,0.01228220,0.00022311,0 .00018500,-0.00023998,0.00441083,-0.00215709,0.00171052,0.00056630,-0. 00022931,-0.00242870,0.66805038,-0.00560459,-0.01827685,-0.01265103,0. 00174859,-0.11985779,0.02878370,0.00105527,0.00036046,-0.00278385,0.00 043110,-0.00028269,-0.00048077,0.00924506,-0.00767545,0.03290133,-0.00 304184,0.00076702,0.00139233,0.03541361,0.49846199,-0.00025609,-0.0368 4833,0.00398511,-0.04683566,0.03214153,-0.16155270,0.00728675,-0.00334 908,-0.01181644,0.00042299,-0.00048176,-0.00046275,0.00053451,-0.00161 412,0.00000503,-0.00113264,-0.00110154,-0.00618771,-0.00283687,0.04981 059,0.54458535,0.00080875,0.00098558,0.00005638,-0.00561167,-0.0027650 5,-0.00129970,-0.00075968,0.00018495,0.00040834,0.00012991,0.00000619, 0.00000882,0.00011412,0.00051155,-0.00031213,0.00000561,0.00012620,0.0 0027000,-0.29594132,-0.09620532,-0.07264406,0.32407478,-0.00070028,-0. 00437662,0.00170368,0.01473403,0.00724171,0.00122218,-0.00006299,-0.00 059442,-0.00021546,0.00010357,-0.00001039,0.00013320,0.00000246,0.0002 6987,-0.00051207,-0.00065403,-0.00045526,-0.00103644,-0.09674590,-0.09 927720,-0.02694042,0.10239204,0.10589324,0.00150269,-0.00066773,-0.000 29105,-0.03280739,-0.01548950,-0.01267438,-0.00197389,0.00177118,0.001 36965,0.00025332,0.00003665,-0.00008626,0.00102470,0.00006178,0.000844 41,-0.00012870,-0.00006386,-0.00003102,-0.06588182,-0.02701419,-0.0784 0710,0.07265879,0.02728113,0.09020970,0.00028516,-0.00064425,-0.000369 46,0.00725519,-0.00414699,-0.01006882,0.00022903,0.00035058,-0.0005891 8,0.00013397,-0.00001469,0.00005445,0.00031674,-0.00036903,0.00070814, 0.00011823,-0.00000793,0.00000078,-0.18483499,0.05842022,0.12655702,-0 .02525427,0.01080418,0.02596471,0.19878770,0.00159663,-0.00422901,0.00 267013,-0.00779054,0.00548429,0.01311227,-0.00100956,0.00023472,0.0016 0322,-0.00013451,0.00010481,0.00010781,0.00000108,-0.00010066,-0.00075 787,0.00045613,-0.00004847,-0.00171295,0.05517436,-0.07821668,-0.05675 469,-0.00915989,0.00450630,0.00994505,-0.06188935,0.09638380,-0.001531 33,0.00037161,-0.00018192,0.01768201,-0.00892638,-0.03410362,0.0015144 5,-0.00046001,-0.00275040,0.00022151,-0.00018237,-0.00010806,-0.000093 66,0.00061389,0.00049980,0.00008083,0.00000849,0.00002713,0.12834331,- 0.06123043,-0.18453175,-0.00631637,0.00366550,0.00874225,-0.13891573,0 .05862300,0.20562430,-0.08370306,-0.00630896,-0.03319300,0.00713578,0. 01205674,0.00458563,-0.00181600,0.00880004,0.00360772,0.00060213,-0.00 009743,-0.00070280,0.00056774,0.00023108,-0.00243045,0.00440706,0.0021 5040,0.00169602,-0.08895680,-0.00126928,-0.00696077,0.00421311,-0.0315 8678,-0.00021981,0.00008835,0.02416149,-0.00075779,0.66802043,-0.00173 578,-0.11981859,-0.02874300,0.00559445,-0.01831348,0.01263526,0.000048 06,0.00039238,-0.00051433,0.00016881,-0.00006812,-0.00027213,0.0030427 5,0.00076557,-0.00138745,-0.00925024,-0.00765433,-0.03290673,0.0012316 2,-0.15603134,-0.00584587,0.00226956,-0.01337643,0.00164473,-0.0030659 1,-0.02078707,0.00187415,-0.03550907,0.49856194,-0.04685257,-0.0320979 3,-0.16159882,-0.00023312,0.03683492,0.00401267,0.00048935,-0.00585298 ,-0.00175112,-0.00057984,0.00015610,0.00042379,-0.00113044,0.00110594, -0.00618780,0.00052929,0.00160945,-0.00001247,-0.00695477,0.00581214,- 0.08680264,0.00278698,-0.00913189,-0.00067829,-0.00078532,-0.02546552, 0.00170401,-0.00287400,-0.04983445,0.54453310,-0.00561864,0.00277287,- 0.00129921,0.00080809,-0.00098903,0.00005491,-0.00010062,0.00043524,0. 00015849,0.00000550,-0.00004796,-0.00003037,0.00000598,-0.00012666,0.0 0027063,0.00011403,-0.00051124,-0.00031208,0.00423113,-0.00228176,0.00 279164,0.00159213,-0.00004956,0.00028751,0.00063409,-0.00017264,-0.000 45003,-0.29582538,0.09635803,-0.07259091,0.32395156,-0.01470931,0.0072 4035,-0.00121294,0.00069650,-0.00437703,-0.00170629,-0.00025468,0.0003 6098,0.00033821,0.00001912,-0.00004473,-0.00008503,0.00065404,-0.00045 614,0.00103625,-0.00000323,0.00027010,0.00051180,0.03157493,-0.0133959 3,0.00912694,0.00004978,0.00203526,0.00044923,0.00024382,-0.00424992,0 .00022830,0.09689834,-0.09942255,0.02698085,-0.10255666,0.10604646,-0. 03280836,0.01551934,-0.01267024,0.00150359,0.00066494,-0.00029172,-0.0 0013083,0.00170627,0.00077260,0.00023108,-0.00006380,-0.00010488,-0.00 012833,0.00006367,-0.00003042,0.00102461,-0.00006254,0.00084496,-0.000 20311,-0.00165137,-0.00067414,0.00028726,-0.00044887,0.00126280,-0.000 04048,-0.00037878,-0.00003188,-0.06582476,0.02704800,-0.07838548,0.072 60342,-0.02732554,0.09018999,0.00726088,0.00415112,-0.01007087,0.00028 468,0.00064184,-0.00037036,-0.00047955,0.00015289,0.00026624,0.0000563 7,-0.00003521,-0.00000371,0.00011790,0.00000784,0.00000182,0.00031668, 0.00036838,0.00070874,0.00007698,0.00305398,-0.00076921,0.00063428,-0. 00024652,-0.00004041,0.00267984,0.00046738,-0.00077839,-0.18492050,-0. 05843512,0.12655707,-0.02525658,-0.01080168,0.02595032,0.19888003,0.00 778063,0.00547996,-0.01308381,-0.00159796,-0.00422535,-0.00267165,-0.0 0001924,-0.00045725,-0.00028248,0.00004137,0.00006388,0.00003343,-0.00 045638,-0.00004915,0.00171269,-0.00000140,-0.00010113,0.00075719,-0.02 417559,-0.02078790,0.02545005,0.00017015,-0.00425108,0.00037661,-0.000 46759,0.00190638,0.00115147,-0.05519019,-0.07821924,0.05673841,0.00918 098,0.00451495,-0.00996125,0.06191414,0.09637903,0.01769362,0.00893796 ,-0.03410539,-0.00153245,-0.00037292,-0.00018389,0.00010940,-0.0020633 4,-0.00047691,-0.00016647,0.00005357,0.00018142,0.00008052,-0.00000854 ,0.00002810,-0.00009401,-0.00061416,0.00049951,-0.00077236,-0.00188603 ,0.00171689,-0.00045011,-0.00023060,-0.00003162,-0.00077928,-0.0011515 5,0.00254893,0.12834653,0.06121297,-0.18444564,-0.00631594,-0.00366516 ,0.00873591,-0.13891531,-0.05860021,0.20553739,0.07057221,0.00642434,- 0.01551159,0.02609294,0.00328380,-0.00203564,-0.09398047,0.05247855,-0 .00839833,0.00710829,0.01279196,0.00114786,-0.00073741,-0.00056114,0.0 0096484,-0.00397162,-0.00107341,0.00283911,-0.00182004,-0.00004843,0.0 0049204,-0.00010091,0.00025517,-0.00013118,-0.00047957,0.00001946,0.00 011026,-0.01012569,-0.00105515,0.00728943,-0.00075987,0.00006430,-0.00 197461,0.00022949,0.00100905,0.00151593,0.31299521,0.08118284,-0.01344 614,-0.00973444,0.08538593,-0.00445524,-0.00875690,-0.05256622,-0.3859 1198,0.03158119,0.00712695,-0.00917247,-0.01130475,-0.00203430,-0.0001 0911,0.00186890,-0.00755338,-0.00153176,0.00628606,-0.00879954,0.00039 205,0.00585339,-0.00043566,0.00036206,-0.00170612,-0.00015302,-0.00045 849,0.00206301,-0.00599836,0.00035866,0.00335416,-0.00018460,-0.000593 63,-0.00177176,-0.00035000,0.00023544,0.00046137,-0.01192127,0.7727441 9,-0.05110653,-0.00685964,-0.00505704,-0.03627669,-0.00624695,0.000583 25,-0.00843069,-0.03165941,-0.12882845,-0.00098463,0.02733486,0.013692 32,0.00155780,-0.00033125,-0.00149314,0.00099416,-0.00062524,-0.000772 35,0.00360414,0.00051464,-0.00174795,0.00015799,-0.00033822,0.00077160 ,0.00026617,0.00028240,-0.00047581,0.01228171,0.00278420,-0.01181323,0 .00040807,0.00021494,0.00136859,-0.00058999,-0.00160072,-0.00275117,0. 26499548,0.20220896,0.50957737,-0.01628586,0.00331540,0.00915746,-0.00 754323,0.00097963,0.00089250,0.00710056,-0.00713671,-0.00099888,-0.002 47874,0.00029924,0.00225270,0.00002520,0.00007640,-0.00013830,0.001260 02,0.00005325,-0.00060564,0.00060211,-0.00016859,-0.00058021,0.0000056 3,-0.00001932,0.00023107,0.00005643,-0.00004135,-0.00016648,0.00022356 ,-0.00043131,0.00042241,0.00012989,-0.00010366,0.00025327,0.00013390,0 .00013416,0.00022144,-0.07032800,-0.04604924,-0.09630973,0.08442768,-0 .00187255,0.00132585,0.00185426,-0.00152241,-0.00054482,0.00019772,-0. 01279558,-0.00916162,-0.02734315,-0.00029888,0.00114250,0.00121225,0.0 0015445,-0.00001630,-0.00017442,-0.00011016,0.00018304,0.00035853,0.00 009751,-0.00006808,-0.00015616,0.00004797,-0.00004489,0.00006368,0.000 03520,0.00006390,-0.00005356,-0.00018486,-0.00028292,0.00048149,-0.000 00620,-0.00001030,-0.00003668,0.00001463,0.00010462,0.00018234,-0.0596 2316,-0.18657243,-0.15101278,0.06714446,0.18856798,0.01074951,-0.00217 093,-0.00642080,0.00560921,0.00014319,-0.00057460,0.00114732,0.0112989 0,0.01368851,0.00225183,-0.00121213,-0.00103560,-0.00010251,-0.0000423 0,0.00020292,-0.00027942,0.00066672,0.00009898,-0.00070278,0.00027209, 0.00042401,-0.00003042,0.00008516,-0.00010472,-0.00000367,-0.00003350, 0.00018140,-0.00024028,0.00048070,-0.00046179,0.00000871,-0.00013318,- 0.00008651,0.00005444,-0.00010761,-0.00010792,-0.10383242,-0.16236464, -0.24587725,0.09678516,0.16162668,0.25073846,-0.02315127,-0.00045525,0 .00533663,0.00558989,0.00114417,0.00011529,-0.01462931,0.01615138,-0.0 0848947,0.00375779,-0.00471158,-0.00562389,-0.00016002,0.00001388,0.00 018756,0.00129471,-0.00019601,-0.00092928,-0.00014892,0.00059879,0.000 99486,-0.00007708,-0.00046504,-0.00050819,0.00002195,-0.00019804,-0.00 009648,0.00063033,0.00184697,0.00038403,-0.00118961,-0.00022479,0.0032 0015,-0.00016028,-0.00068757,-0.00138530,-0.13380078,0.03522325,-0.060 03478,-0.00391488,0.00202635,0.00141067,0.46773533,0.00146459,0.003048 28,-0.00483145,0.00068711,-0.00253070,-0.00042442,0.03155195,-0.033931 14,0.02733445,-0.00324435,-0.00732802,-0.00559631,0.00080582,-0.000287 09,0.00002705,-0.00423547,-0.00204940,0.00031533,0.00270658,0.00043207 ,0.00075216,0.00021072,-0.00142876,-0.00152303,-0.00093673,-0.00046095 ,-0.00014783,-0.00210011,-0.00091202,0.00052201,0.00079788,0.00529203, 0.00242219,0.00015322,-0.00003694,0.00052073,0.01080627,-0.10149319,0. 00278960,-0.01828700,0.00951083,-0.01615545,-0.26450497,1.12216739,0.0 0586369,-0.00163435,0.00875710,0.02248408,0.00227914,0.00075600,-0.023 74394,0.03915240,-0.00354197,-0.00377867,-0.00096760,-0.00010918,-0.00 080776,0.00011536,0.00019295,0.00098789,0.00048048,-0.00064676,-0.0017 4143,-0.00059654,0.00208414,-0.00029552,-0.00095230,-0.00111004,-0.000 48889,0.00023567,0.00026310,0.00497892,-0.00136039,-0.00013492,0.00417 606,0.00086124,-0.00585205,-0.00155423,-0.00051452,-0.00107227,-0.0502 4011,0.00035695,-0.13292927,-0.01453908,0.01109757,-0.00876445,0.17935 089,-0.17861225,0.40299117,0.00558820,-0.00114756,0.00011517,-0.023155 34,0.00046374,0.00534292,-0.13382454,-0.03519877,-0.06005779,-0.003909 86,-0.00202396,0.00141456,0.00129595,0.00019527,-0.00092913,-0.0001605 3,-0.00001415,0.00018748,0.00063267,-0.00184769,0.00038183,-0.00118826 ,0.00022455,0.00319898,-0.00016014,0.00068846,-0.00138531,-0.00015031, -0.00059873,0.00099426,-0.00007703,0.00046420,-0.00050772,0.00002235,0 .00019773,-0.00009633,-0.01464352,-0.01615137,-0.00850532,0.00376018,0 .00471017,-0.00561968,0.02618485,0.01714261,0.03482540,0.46794330,-0.0 0069718,-0.00252962,0.00042305,-0.00145875,0.00304750,0.00482716,-0.01 078466,-0.10147753,-0.00276349,0.01829844,0.00950360,0.01616020,0.0042 3644,-0.00205193,-0.00031694,-0.00080540,-0.00028641,-0.00002713,0.002 09606,-0.00091701,-0.00052760,-0.00079905,0.00529589,-0.00241180,-0.00 015060,-0.00003634,-0.00051939,-0.00270542,0.00043199,-0.00075160,-0.0 0021119,-0.00142847,0.00152187,0.00093614,-0.00046138,0.00014743,-0.03 155001,-0.03389078,-0.02733841,0.00324123,-0.00733251,0.00559586,-0.01 720721,-0.12999937,-0.02044794,0.26470122,1.12190016,0.02248720,-0.002 29043,0.00075438,0.00587028,0.00162802,0.00875786,-0.05025322,-0.00033 058,-0.13292669,-0.01453620,-0.01108679,-0.00876244,0.00098990,-0.0004 8145,-0.00064697,-0.00080829,-0.00011521,0.00019297,0.00498003,0.00135 774,-0.00013398,0.00417323,-0.00085676,-0.00585506,-0.00155462,0.00051 560,-0.00107183,-0.00174460,0.00059632,0.00208465,-0.00029517,0.000951 06,-0.00110846,-0.00048820,-0.00023589,0.00026335,-0.02376935,-0.03915 660,-0.00356534,-0.00377635,0.00096615,-0.00010805,0.03482562,0.020389 33,0.02948456,0.17949962,0.17874794,0.40308800,0.00371446,0.00030285,- 0.00067067,0.00371142,-0.00030436,-0.00067036,-0.01736338,0.02950756,- 0.03778002,-0.00333854,-0.00427542,-0.00297669,-0.00025683,-0.00007531 ,0.00008522,-0.00025629,0.00007558,0.00008530,0.00049659,0.00030614,0. 00041520,-0.00106348,-0.00037912,0.00041577,-0.00021942,-0.00010375,-0 .00006037,0.00049758,-0.00030320,0.00041276,-0.00105910,0.00037894,0.0 0041527,-0.00021849,0.00010379,-0.00005971,-0.01737839,-0.02949408,-0. 03779320,-0.00333732,0.00427849,-0.00297594,-0.13364539,-0.02301201,-0 .06238287,-0.13362736,0.02303651,-0.06236469,0.24918273,0.00791142,-0. 00084108,-0.00124486,-0.00791085,-0.00083850,0.00124549,0.02007712,-0. 01444373,0.01471644,0.00132794,0.00335415,0.00206177,-0.00038286,0.000 47010,-0.00051754,0.00038268,0.00046931,0.00051781,-0.00086903,-0.0006 1852,-0.00071172,0.00039034,-0.00034630,0.00100570,0.00014916,0.000380 78,-0.00009252,0.00086941,-0.00061908,0.00071205,-0.00038889,-0.000345 14,-0.00100719,-0.00014949,0.00038084,0.00009258,-0.02006519,-0.014416 85,-0.01470259,-0.00132417,0.00335308,-0.00205948,-0.03252684,-0.12235 924,-0.03610792,0.03255201,-0.12240671,0.03613684,0.00000681,0.4732519 9,-0.00181059,0.00026488,-0.00248915,-0.00181263,-0.00026232,-0.002489 66,-0.03360545,0.01562185,-0.01874203,-0.00445909,-0.00235414,-0.00061 671,0.00012211,-0.00016070,0.00026002,0.00012242,0.00016074,0.00026030 ,-0.00144777,-0.00071010,-0.00146213,0.00064682,0.00263513,0.00074752, 0.00099675,-0.00010678,0.00057788,-0.00144680,0.00070726,-0.00145838,0 .00064283,-0.00263345,0.00074444,0.00099531,0.00010648,0.00057750,-0.0 3361542,-0.01560688,-0.01874883,-0.00445872,0.00235653,-0.00061670,-0. 06074055,-0.02566537,-0.13123498,-0.06072494,0.02569437,-0.13121779,0. 18641295,-0.00000630,0.24688868,0.00181661,0.00091834,-0.00196398,-0.0 0236747,-0.00035178,-0.00025092,-0.00144977,-0.00145337,-0.00699576,-0 .00050959,0.00249616,0.00187515,0.00009770,-0.00004670,-0.00005879,0.0 0117950,0.00040415,-0.00008900,-0.00026170,-0.00013199,-0.00021002,0.0 0006147,0.00011961,0.00006395,-0.00004063,0.00006052,0.00003734,-0.000 63108,0.00043160,0.00014828,-0.00108410,-0.00033570,-0.00032636,0.0000 4538,-0.00002034,0.00026856,0.00033725,0.03973966,-0.01430817,-0.00001 991,-0.00087528,0.00035903,-0.19222825,0.25303281,-0.07823853,-0.00356 209,0.00015168,-0.00824427,0.02853261,-0.02102821,0.00753047,0.1684871 6,-0.00032638,-0.00268430,0.00400746,0.00504707,0.00124886,0.00052148, -0.00007431,0.00683692,0.00549028,0.00143971,-0.00042505,0.00004892,-0 .00047204,0.00020361,0.00001228,0.00241557,0.00115497,-0.00025770,-0.0 0138557,-0.00021677,0.00019686,-0.00019959,0.00039492,0.00051162,0.000 34306,0.00019846,0.00012225,0.00131421,0.00039187,0.00033019,-0.000710 32,-0.00166844,-0.00107508,-0.00032285,0.00004297,-0.00048400,0.018247 78,-0.02315509,0.01059270,0.00107593,0.00002564,0.00278793,0.25184841, -0.76061987,0.17683176,-0.01663548,0.02512625,-0.01921856,0.01084381,- 0.10570135,0.00398742,-0.27249820,0.87369584,-0.00237607,0.00093974,-0 .00319033,-0.00614301,-0.00065691,-0.00068841,-0.00161838,-0.00642310, -0.00328974,0.00054243,0.00128808,0.00055749,0.00012789,-0.00005489,0. 00011228,-0.00042928,-0.00026131,-0.00025856,0.00118484,0.00021345,-0. 00047418,0.00014978,0.00010230,0.00010495,0.00006200,-0.00019883,-0.00 003294,-0.00136990,-0.00014810,-0.00145704,0.00123800,0.00096732,0.001 26771,0.00063686,0.00005783,0.00043710,-0.01834374,0.03727098,0.008711 49,0.00237598,-0.00155678,0.00124060,-0.08007547,0.17802446,-0.1418546 7,-0.00795923,0.00168815,-0.00429491,0.01073663,-0.02657465,0.02715821 ,0.09701322,-0.18371547,0.11047402,-0.00237007,0.00035343,-0.00025103, 0.00181432,-0.00091952,-0.00196728,0.00031408,-0.03974672,-0.01432353, -0.00001960,0.00087547,0.00035862,0.00117920,-0.00040458,-0.00008988,0 .00009792,0.00004678,-0.00005868,-0.00063188,-0.00043213,0.00014658,-0 .00108136,0.00033693,-0.00032537,0.00004582,0.00002028,0.00026888,-0.0 0026080,0.00013192,-0.00021007,0.00006158,-0.00011934,0.00006374,-0.00 004081,-0.00006029,0.00003727,-0.00144923,0.00145936,-0.00699711,-0.00 051109,-0.00249687,0.00187423,-0.00355589,-0.00013873,-0.00823713,-0.1 9241830,-0.25322961,-0.07837308,0.02853660,0.02097755,0.00753485,0.001 15956,0.00186233,0.00151735,0.16869175,-0.00504460,0.00125082,-0.00052 062,0.00032485,-0.00268314,-0.00400726,-0.01825178,-0.02312151,-0.0105 9649,-0.00107716,0.00002650,-0.00278821,-0.00241610,0.00115643,0.00025 873,0.00047193,0.00020328,-0.00001223,-0.00131215,0.00039274,-0.000327 95,0.00071037,-0.00166780,0.00107183,0.00032198,0.00004237,0.00048355, 0.00138501,-0.00021675,-0.00019719,0.00019977,0.00039499,-0.00051127,- 0.00034295,0.00019870,-0.00012217,0.00007841,0.00683658,-0.00548430,-0 .00144010,-0.00042331,-0.00004987,0.01664713,0.02511527,0.01923059,-0. 25204362,-0.76035291,-0.17697468,-0.01089557,-0.10571198,-0.00402818,- 0.00186819,-0.01414554,-0.00290807,0.27274047,0.87341061,-0.00614461,0 .00066020,-0.00068823,-0.00237700,-0.00093835,-0.00319072,-0.01836242, -0.03727239,0.00869755,0.00237621,0.00155566,0.00124022,-0.00043082,0. 00026236,-0.00025862,0.00012804,0.00005480,0.00011224,-0.00137033,0.00 015189,-0.00145448,0.00123665,-0.00097095,0.00126662,0.00063626,-0.000 05864,0.00043695,0.00118580,-0.00021341,-0.00047471,0.00014972,-0.0001 0209,0.00010476,0.00006196,0.00019888,-0.00003292,-0.00161517,0.006427 10,-0.00328739,0.00054133,-0.00128825,0.00055710,-0.00795521,-0.001677 82,-0.00429030,-0.08021087,-0.17816941,-0.14195026,0.01074362,0.026534 37,0.02716466,0.00151808,0.00290322,0.00113773,0.09715837,0.18389253,0 .11057130,0.03817692,0.02989289,0.00088900,-0.20529884,-0.11645168,-0. 15887210,-0.03812318,0.03560347,0.02291426,0.00269503,-0.00070571,-0.0 0351379,0.00348672,0.00133604,-0.00116981,-0.00058897,0.00308976,-0.00 532350,-0.01281445,-0.00085140,-0.00941915,-0.00043897,0.00088161,-0.0 0286171,0.00043365,-0.00087796,0.00131794,-0.00919898,-0.00667319,0.00 183364,-0.00012527,-0.00083027,-0.00008359,0.00037329,0.00168627,0.002 07460,-0.02733930,-0.02710355,0.01158275,0.00369294,0.00033324,-0.0029 0418,0.00243185,-0.00079632,0.00111691,-0.00104541,0.00226360,-0.00621 119,-0.00141240,-0.00263752,-0.00078515,-0.00023640,-0.00067171,0.0002 6140,0.00042475,0.00079107,0.00182839,0.49516518,0.09985440,-0.0435470 2,0.01273307,-0.02936978,-0.20430115,-0.07855775,-0.05458223,0.0609789 0,0.03447584,0.00820580,-0.00076771,-0.00716130,-0.03267867,-0.0105956 3,-0.01971410,-0.00082088,0.00068447,0.00319855,0.00144143,0.02224406, 0.01022353,0.00083826,0.00052472,0.00437616,0.00001183,-0.00177398,0.0 0445296,-0.00893934,-0.00582998,-0.00179802,-0.00097681,-0.00110393,-0 .00134385,-0.00105355,0.00112013,0.00221400,-0.03356341,-0.06669419,0. 03435294,0.00681038,0.00080475,-0.00586463,-0.00081810,-0.00075251,-0. 01518691,0.00338363,-0.00112407,-0.00535961,-0.00291243,0.00346712,0.0 0074907,0.00138686,-0.00358839,0.00477354,0.00016146,0.00275459,0.0026 8558,0.00235104,0.71116304,0.02902450,0.02493654,0.00997324,-0.1263017 3,-0.08278374,-0.21142495,-0.01477534,0.02551261,0.00970759,0.00765532 ,-0.00118428,-0.00204757,0.00268640,0.00461481,0.00593621,-0.00953390, 0.00004771,0.00352154,-0.03215846,-0.01456977,-0.02039926,-0.00134182, 0.00423110,-0.00505099,-0.00231581,0.00024618,0.00116705,-0.00003234,- 0.00150614,0.00175232,0.00018128,-0.00004845,0.00036169,0.00007116,0.0 0014099,0.00065552,-0.00714076,-0.02647523,0.01521445,0.00159157,0.000 21777,-0.00124626,-0.00163960,0.00068338,-0.00931367,0.00137493,-0.001 18700,-0.00466650,-0.00107193,0.00200811,0.00237974,0.00097947,-0.0022 9031,0.00281908,0.00122645,0.00184188,0.00190339,0.31209422,-0.0542068 6,0.52751739,0.00653641,-0.00107649,-0.00376936,-0.00259325,0.01451537 ,-0.02267769,-0.00177508,0.00288125,0.00094219,0.00011177,-0.00012684, 0.00012783,-0.00290288,0.00076767,0.00322046,0.00012229,-0.00015882,0. 00004738,0.00248827,-0.00510547,-0.00111915,0.00005377,0.00013959,-0.0 0060769,-0.00047199,0.00043427,-0.00114183,-0.00047505,-0.00004282,0.0 0090165,-0.00005216,-0.00008602,-0.00003287,0.00000173,0.00001552,0.00 004482,-0.00052981,-0.00287364,0.00166708,0.00019610,0.00011089,-0.000 17508,-0.00032000,-0.00001032,-0.00116559,0.00038247,-0.00016814,-0.00 036365,-0.00004273,0.00027311,0.00034392,0.00025145,-0.00026304,0.0003 9066,-0.00000166,0.00008816,0.00025174,-0.14614048,0.07014719,-0.11965 132,0.14197694,-0.00133599,-0.00650938,-0.00151053,-0.01120954,0.01333 686,-0.01725911,-0.00001462,0.00036244,0.00055120,0.00008883,0.0001935 3,-0.00008298,0.00109153,0.00080172,-0.00046220,0.00162227,-0.00047926 ,0.00065256,-0.00385031,-0.00142436,-0.00093332,-0.00025950,0.00033790 ,-0.00103208,0.00012823,-0.00011347,0.00017489,-0.00042666,-0.00016490 ,-0.00024477,0.00004609,0.00007272,0.00002992,0.00001567,0.00004724,0. 00000629,-0.00064913,-0.00039439,0.00013844,0.00017417,-0.00004940,-0. 00001162,-0.00013713,-0.00021544,-0.00004949,-0.00001679,-0.00003678,- 0.00042767,-0.00001437,0.00002666,0.00007608,0.00007542,0.00005926,-0. 00000786,0.00004677,0.00006958,0.00013374,0.07406420,-0.14359988,0.105 52388,-0.08119458,0.14988548,-0.00447022,-0.00031650,0.00362638,-0.013 29058,0.01201840,-0.00918793,0.00113646,-0.00238249,-0.00103831,-0.000 59703,0.00013580,0.00018262,0.00396475,-0.00143468,-0.00205334,0.00010 206,-0.00002366,-0.00003220,-0.00741473,0.00014166,0.00189847,-0.00036 179,0.00062502,-0.00143246,0.00060117,-0.00053696,0.00099862,0.0006800 6,-0.00072061,-0.00034603,0.00002924,0.00009771,0.00007091,-0.00000784 ,0.00004443,-0.00013724,0.00087001,0.00223870,-0.00121181,-0.00020477, -0.00003934,0.00013287,0.00023691,-0.00016053,0.00061110,0.00006220,0. 00017521,0.00037672,0.00007710,-0.00008945,-0.00003034,-0.00020771,0.0 0025240,-0.00022331,-0.00012482,-0.00028558,-0.00015848,-0.12209881,0. 11020563,-0.20400316,0.13898347,-0.11305171,0.20876048,-0.20522314,0.1 1654214,-0.15876402,0.03811411,-0.02993139,0.00086317,-0.02731183,0.02 707720,0.01157895,0.00368830,-0.00033281,-0.00290130,-0.00059013,-0.00 308592,-0.00532682,0.00350092,-0.00134206,-0.00116103,-0.00919069,0.00 667326,0.00183842,-0.00012439,0.00082976,-0.00008252,0.00037312,-0.001 68698,0.00207243,-0.01281479,0.00087241,-0.00942246,-0.00043948,-0.000 87941,-0.00286425,0.00043458,0.00087617,0.00131667,-0.03811394,-0.0355 6838,0.02288022,0.00269284,0.00070573,-0.00351140,-0.00104755,-0.00226 192,-0.00620678,0.00243252,0.00079513,0.00112271,-0.00141004,0.0026388 0,-0.00078512,0.00042414,-0.00079011,0.00182633,-0.00023651,0.00067022 ,0.00025956,-0.10961834,-0.02717868,-0.04211659,0.00551179,0.02180023, -0.00053990,0.49515164,0.02943770,-0.20446469,0.07863303,-0.09990623,- 0.04346576,-0.01275942,0.03354765,-0.06671952,-0.03439781,-0.00680949, 0.00080468,0.00586534,0.00082668,0.00068746,-0.00319752,0.03267076,-0. 01061915,0.01970551,0.00893959,-0.00583819,0.00179301,0.00097644,-0.00 110549,0.00134287,0.00105345,0.00112196,-0.00221439,-0.00140307,0.0222 4333,-0.01019539,-0.00083719,0.00053077,-0.00437162,-0.00001144,-0.001 77127,-0.00445548,0.05463618,0.06100404,-0.03446351,-0.00821434,-0.000 76912,0.00716525,-0.00338437,-0.00112412,0.00536156,0.00081744,-0.0007 5793,0.01519567,0.00291482,0.00346763,-0.00074947,-0.00016041,0.002755 66,-0.00268613,-0.00138954,-0.00358885,-0.00477688,0.02711451,-0.30679 099,0.04257434,0.00168835,-0.01329503,-0.00742337,-0.00243540,0.711099 18,-0.12624314,0.08284851,-0.21133614,0.02895428,-0.02497960,0.0099496 1,-0.00710837,0.02643210,0.01520587,0.00158562,-0.00021707,-0.00124170 ,-0.00953335,-0.00004479,0.00352012,0.00270306,-0.00462599,0.00594519, -0.00002564,0.00150214,0.00175388,0.00018169,0.00004728,0.00036266,0.0 0007173,-0.00014092,0.00065405,-0.03215264,0.01460902,-0.02040066,-0.0 0134479,-0.00422790,-0.00505648,-0.00231672,-0.00024631,0.00116449,-0. 01475441,-0.02547652,0.00967802,0.00765049,0.00118164,-0.00204280,0.00 137348,0.00118897,-0.00466249,-0.00163797,-0.00068066,-0.00930555,-0.0 0107053,-0.00200633,0.00237820,0.00122468,-0.00184118,0.00190186,0.000 97958,0.00228726,0.00281696,-0.04212095,-0.04266172,-0.12876984,0.0012 0855,0.02831627,0.00402527,0.31211652,0.05416934,0.52759445,-0.0025929 2,-0.01449465,-0.02267814,0.00653776,0.00107273,-0.00376842,-0.0005284 9,0.00287330,0.00166834,0.00019582,-0.00011095,-0.00017502,0.00012161, 0.00015848,0.00004718,-0.00290389,-0.00076784,0.00322020,-0.00047484,0 .00004244,0.00090199,-0.00005215,0.00008606,-0.00003282,0.00000175,-0. 00001552,0.00004482,0.00249234,0.00510434,-0.00111568,0.00005386,-0.00 013922,-0.00060743,-0.00047216,-0.00043343,-0.00114207,-0.00177685,-0. 00288137,0.00094128,0.00011198,0.00012686,0.00012768,0.00038253,0.0001 6836,-0.00036330,-0.00031982,0.00001078,-0.00116571,-0.00004282,-0.000 27328,0.00034379,-0.00000180,-0.00008828,0.00025170,0.00025162,0.00026 287,0.00039070,0.00550067,-0.00169839,0.00119431,-0.00232788,-0.000044 80,0.00257477,-0.14620314,-0.07007210,-0.11974118,0.14204684,0.0112241 4,0.01333537,0.01728284,0.00133273,-0.00651154,0.00150621,0.00064872,- 0.00039459,-0.00013877,-0.00017423,-0.00004933,0.00001164,-0.00162267, -0.00047817,-0.00065273,-0.00109225,0.00080145,0.00046229,0.00042639,- 0.00016564,0.00024453,-0.00004603,0.00007277,-0.00002991,-0.00001563,0 .00004727,-0.00000619,0.00385280,-0.00142893,0.00093205,0.00025985,0.0 0033760,0.00103339,-0.00012843,-0.00011345,-0.00017509,0.00001504,0.00 036272,-0.00055067,-0.00008846,0.00019351,0.00008288,0.00001658,-0.000 03711,0.00042747,0.00013709,-0.00021563,0.00004954,0.00001432,0.000026 81,-0.00007612,-0.00004663,0.00006959,-0.00013375,-0.00007541,0.000059 33,0.00000786,-0.02180838,-0.01327234,-0.02832754,0.00004481,0.0010889 0,0.00052988,-0.07398798,-0.14340462,-0.10543352,0.08111362,0.14967605 ,-0.01328986,-0.01199914,-0.00918484,-0.00446928,0.00031250,0.00362769 ,0.00086951,-0.00223892,-0.00121303,-0.00020472,0.00003931,0.00013280, 0.00010113,0.00002337,-0.00003261,0.00396484,0.00143451,-0.00205202,0. 00068067,0.00072037,-0.00034568,0.00002918,-0.00009770,0.00007084,-0.0 0000792,-0.00004433,-0.00013727,-0.00741244,-0.00014001,0.00189847,-0. 00036201,-0.00062381,-0.00143212,0.00060132,0.00053602,0.00099886,0.00 113777,0.00238309,-0.00103806,-0.00059724,-0.00013549,0.00018261,0.000 06212,-0.00017521,0.00037691,0.00023694,0.00016012,0.00061136,0.000077 17,0.00008939,-0.00003046,-0.00012471,0.00028555,-0.00015843,-0.000207 95,-0.00025231,-0.00022339,-0.00054921,0.00741387,0.00401299,0.0025744 8,-0.00052991,-0.00082882,-0.12219279,-0.11011496,-0.20413496,0.139083 01,0.11295369,0.20889917\\0.00002819,-0.00002969,-0.00006227,0.0000248 2,0.00002527,-0.00006168,-0.00001225,0.00015232,0.00003447,-0.00003098 ,-0.00001202,0.00001578,-0.00000061,-0.00005526,0.00001631,-0.00000064 ,0.00005705,0.00001667,0.00010005,0.00013286,0.00010523,-0.00012618,-0 .00005153,-0.00005984,0.00004722,-0.00005713,-0.00008704,0.00010128,-0 .00013119,0.00010650,-0.00012843,0.00005066,-0.00006302,0.00004793,0.0 0005688,-0.00008774,-0.00001729,-0.00015127,0.00003709,-0.00003220,0.0 0000948,0.00001345,-0.00002207,0.00006544,0.00003035,-0.00002211,-0.00 006232,0.00003058,0.00003843,0.00000421,0.00000920,0.00003135,-0.00000 024,-0.00000484,0.00003101,-0.00000532,-0.00000577,-0.00003918,-0.0000 7809,-0.00001580,0.00001088,-0.00001792,0.00002375,-0.00004029,0.00007 967,-0.00001495,0.00001107,0.00001816,0.00002356\\\@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 3 minutes 57.4 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 30 16:18:31 2012.