Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/246451/Gau-16930.inp" -scrdir="/scratch/webmo-13362/246451/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 16931. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 24-Mar-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- C20H16O3 TS B ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 H 15 B15 14 A14 13 D13 0 C 15 B16 14 A15 13 D14 0 C 17 B17 15 A16 14 D15 0 C 18 B18 17 A17 15 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 17 B21 15 A20 14 D19 0 H 22 B22 17 A21 15 D20 0 H 21 B23 22 A22 17 D21 0 H 20 B24 21 A23 22 D22 0 H 19 B25 20 A24 21 D23 0 H 18 B26 17 A25 15 D24 0 C 15 B27 14 A26 13 D25 0 C 1 B28 15 A27 14 D26 0 C 29 B29 28 A28 15 D27 0 O 30 B30 29 A29 28 D28 0 O 30 B31 29 A30 28 D29 0 C 28 B32 29 A31 30 D30 0 O 33 B33 28 A32 29 D31 0 H 29 B34 28 A33 33 D32 0 H 28 B35 29 A34 30 D33 0 H 14 B36 13 A35 1 D34 0 H 13 B37 1 A36 2 D35 0 H 1 B38 2 A37 3 D36 0 Variables: B1 1.46614 B2 1.40937 B3 1.39102 B4 1.39829 B5 1.39538 B6 1.39266 B7 1.08609 B8 1.08631 B9 1.08648 B10 1.08671 B11 1.08662 B12 1.38197 B13 1.4108 B14 1.38197 B15 1.0863 B16 1.46614 B17 1.40937 B18 1.39102 B19 1.39829 B20 1.39538 B21 1.40728 B22 1.08609 B23 1.08631 B24 1.08648 B25 1.08671 B26 1.08662 B27 2.40237 B28 2.40237 B29 1.48037 B30 1.20197 B31 1.39962 B32 1.48037 B33 1.20197 B34 1.07875 B35 1.07875 B36 1.08767 B37 1.08767 B38 1.0863 A1 122.58012 A2 120.81821 A3 120.28065 A4 119.62777 A5 120.13128 A6 119.70026 A7 119.66076 A8 120.2373 A9 120.05219 A10 119.19464 A11 124.36925 A12 125.13066 A13 125.13066 A14 118.27538 A15 124.36925 A16 122.58012 A17 120.81821 A18 120.28065 A19 119.62777 A20 119.30232 A21 119.29056 A22 119.66076 A23 120.2373 A24 120.05219 A25 119.98323 A26 95.94679 A27 70.20025 A28 107.64925 A29 130.80486 A30 107.73491 A31 107.64925 A32 130.80486 A33 128.13578 A34 128.13578 A35 116.38163 A36 118.15534 A37 114.74239 D1 178.87364 D2 0.41814 D3 0.39075 D4 -0.26813 D5 179.32209 D6 179.78211 D7 -179.6548 D8 -179.16536 D9 -178.86167 D10 -23.31082 D11 176.58497 D12 0. D13 22.74273 D14 -176.58497 D15 23.31082 D16 -178.87364 D17 -0.41814 D18 -0.39075 D19 -156.87933 D20 -1.26955 D21 -179.78211 D22 179.6548 D23 179.16536 D24 1.8522 D25 -60.67829 D26 -112.82716 D27 102.34056 D28 174.78475 D29 -5.27506 D30 0. D31 -174.78475 D32 158.8805 D33 -158.8805 D34 -173.23129 D35 3.46308 D36 175.40911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4661 estimate D2E/DX2 ! ! R2 R(1,13) 1.382 estimate D2E/DX2 ! ! R3 R(1,29) 2.4024 estimate D2E/DX2 ! ! R4 R(1,39) 1.0863 estimate D2E/DX2 ! ! R5 R(2,3) 1.4094 estimate D2E/DX2 ! ! R6 R(2,7) 1.4073 estimate D2E/DX2 ! ! R7 R(3,4) 1.391 estimate D2E/DX2 ! ! R8 R(3,12) 1.0866 estimate D2E/DX2 ! ! R9 R(4,5) 1.3983 estimate D2E/DX2 ! ! R10 R(4,11) 1.0867 estimate D2E/DX2 ! ! R11 R(5,6) 1.3954 estimate D2E/DX2 ! ! R12 R(5,10) 1.0865 estimate D2E/DX2 ! ! R13 R(6,7) 1.3927 estimate D2E/DX2 ! ! R14 R(6,9) 1.0863 estimate D2E/DX2 ! ! R15 R(7,8) 1.0861 estimate D2E/DX2 ! ! R16 R(13,14) 1.4108 estimate D2E/DX2 ! ! R17 R(13,38) 1.0877 estimate D2E/DX2 ! ! R18 R(14,15) 1.382 estimate D2E/DX2 ! ! R19 R(14,37) 1.0877 estimate D2E/DX2 ! ! R20 R(15,16) 1.0863 estimate D2E/DX2 ! ! R21 R(15,17) 1.4661 estimate D2E/DX2 ! ! R22 R(15,28) 2.4024 estimate D2E/DX2 ! ! R23 R(17,18) 1.4094 estimate D2E/DX2 ! ! R24 R(17,22) 1.4073 estimate D2E/DX2 ! ! R25 R(18,19) 1.391 estimate D2E/DX2 ! ! R26 R(18,27) 1.0866 estimate D2E/DX2 ! ! R27 R(19,20) 1.3983 estimate D2E/DX2 ! ! R28 R(19,26) 1.0867 estimate D2E/DX2 ! ! R29 R(20,21) 1.3954 estimate D2E/DX2 ! ! R30 R(20,25) 1.0865 estimate D2E/DX2 ! ! R31 R(21,22) 1.3927 estimate D2E/DX2 ! ! R32 R(21,24) 1.0863 estimate D2E/DX2 ! ! R33 R(22,23) 1.0861 estimate D2E/DX2 ! ! R34 R(28,29) 1.3738 estimate D2E/DX2 ! ! R35 R(28,33) 1.4804 estimate D2E/DX2 ! ! R36 R(28,36) 1.0788 estimate D2E/DX2 ! ! R37 R(29,30) 1.4804 estimate D2E/DX2 ! ! R38 R(29,35) 1.0788 estimate D2E/DX2 ! ! R39 R(30,31) 1.202 estimate D2E/DX2 ! ! R40 R(30,32) 1.3996 estimate D2E/DX2 ! ! R41 R(32,33) 1.3996 estimate D2E/DX2 ! ! R42 R(33,34) 1.202 estimate D2E/DX2 ! ! A1 A(2,1,13) 124.3693 estimate D2E/DX2 ! ! A2 A(2,1,29) 107.4697 estimate D2E/DX2 ! ! A3 A(2,1,39) 114.7424 estimate D2E/DX2 ! ! A4 A(13,1,29) 95.9468 estimate D2E/DX2 ! ! A5 A(13,1,39) 118.2754 estimate D2E/DX2 ! ! A6 A(29,1,39) 81.4057 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.5801 estimate D2E/DX2 ! ! A8 A(1,2,7) 119.3023 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.1173 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.8182 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.9832 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.1946 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.2807 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.6657 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.0522 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.6278 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.1321 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.2373 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.1313 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.2064 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.6608 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.0092 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.2906 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.7003 estimate D2E/DX2 ! ! A25 A(1,13,14) 125.1307 estimate D2E/DX2 ! ! A26 A(1,13,38) 118.1553 estimate D2E/DX2 ! ! A27 A(14,13,38) 116.3816 estimate D2E/DX2 ! ! A28 A(13,14,15) 125.1307 estimate D2E/DX2 ! ! A29 A(13,14,37) 116.3816 estimate D2E/DX2 ! ! A30 A(15,14,37) 118.1553 estimate D2E/DX2 ! ! A31 A(14,15,16) 118.2754 estimate D2E/DX2 ! ! A32 A(14,15,17) 124.3693 estimate D2E/DX2 ! ! A33 A(14,15,28) 95.9468 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.7424 estimate D2E/DX2 ! ! A35 A(16,15,28) 81.4057 estimate D2E/DX2 ! ! A36 A(17,15,28) 107.4697 estimate D2E/DX2 ! ! A37 A(15,17,18) 122.5801 estimate D2E/DX2 ! ! A38 A(15,17,22) 119.3023 estimate D2E/DX2 ! ! A39 A(18,17,22) 118.1173 estimate D2E/DX2 ! ! A40 A(17,18,19) 120.8182 estimate D2E/DX2 ! ! A41 A(17,18,27) 119.9832 estimate D2E/DX2 ! ! A42 A(19,18,27) 119.1946 estimate D2E/DX2 ! ! A43 A(18,19,20) 120.2807 estimate D2E/DX2 ! ! A44 A(18,19,26) 119.6657 estimate D2E/DX2 ! ! A45 A(20,19,26) 120.0522 estimate D2E/DX2 ! ! A46 A(19,20,21) 119.6278 estimate D2E/DX2 ! ! A47 A(19,20,25) 120.1321 estimate D2E/DX2 ! ! A48 A(21,20,25) 120.2373 estimate D2E/DX2 ! ! A49 A(20,21,22) 120.1313 estimate D2E/DX2 ! ! A50 A(20,21,24) 120.2064 estimate D2E/DX2 ! ! A51 A(22,21,24) 119.6608 estimate D2E/DX2 ! ! A52 A(17,22,21) 121.0092 estimate D2E/DX2 ! ! A53 A(17,22,23) 119.2906 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.7003 estimate D2E/DX2 ! ! A55 A(15,28,29) 109.7998 estimate D2E/DX2 ! ! A56 A(15,28,33) 95.1016 estimate D2E/DX2 ! ! A57 A(15,28,36) 84.4779 estimate D2E/DX2 ! ! A58 A(29,28,33) 107.6493 estimate D2E/DX2 ! ! A59 A(29,28,36) 128.1358 estimate D2E/DX2 ! ! A60 A(33,28,36) 120.7941 estimate D2E/DX2 ! ! A61 A(1,29,28) 109.7998 estimate D2E/DX2 ! ! A62 A(1,29,30) 95.1016 estimate D2E/DX2 ! ! A63 A(1,29,35) 84.4779 estimate D2E/DX2 ! ! A64 A(28,29,30) 107.6493 estimate D2E/DX2 ! ! A65 A(28,29,35) 128.1358 estimate D2E/DX2 ! ! A66 A(30,29,35) 120.7941 estimate D2E/DX2 ! ! A67 A(29,30,31) 130.8049 estimate D2E/DX2 ! ! A68 A(29,30,32) 107.7349 estimate D2E/DX2 ! ! A69 A(31,30,32) 121.4602 estimate D2E/DX2 ! ! A70 A(30,32,33) 108.4745 estimate D2E/DX2 ! ! A71 A(28,33,32) 107.7349 estimate D2E/DX2 ! ! A72 A(28,33,34) 130.8049 estimate D2E/DX2 ! ! A73 A(32,33,34) 121.4602 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -23.3108 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 156.8793 estimate D2E/DX2 ! ! D3 D(29,1,2,3) 86.9828 estimate D2E/DX2 ! ! D4 D(29,1,2,7) -92.827 estimate D2E/DX2 ! ! D5 D(39,1,2,3) 175.4091 estimate D2E/DX2 ! ! D6 D(39,1,2,7) -4.4007 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 176.585 estimate D2E/DX2 ! ! D8 D(2,1,13,38) 3.4631 estimate D2E/DX2 ! ! D9 D(29,1,13,14) 60.6783 estimate D2E/DX2 ! ! D10 D(29,1,13,38) -112.4436 estimate D2E/DX2 ! ! D11 D(39,1,13,14) -22.7427 estimate D2E/DX2 ! ! D12 D(39,1,13,38) 164.1354 estimate D2E/DX2 ! ! D13 D(2,1,29,28) -178.1649 estimate D2E/DX2 ! ! D14 D(2,1,29,30) 71.0011 estimate D2E/DX2 ! ! D15 D(2,1,29,35) -49.5134 estimate D2E/DX2 ! ! D16 D(13,1,29,28) -49.2765 estimate D2E/DX2 ! ! D17 D(13,1,29,30) -160.1105 estimate D2E/DX2 ! ! D18 D(13,1,29,35) 79.3751 estimate D2E/DX2 ! ! D19 D(39,1,29,28) 68.4945 estimate D2E/DX2 ! ! D20 D(39,1,29,30) -42.3395 estimate D2E/DX2 ! ! D21 D(39,1,29,35) -162.8539 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 178.8736 estimate D2E/DX2 ! ! D23 D(1,2,3,12) -1.8522 estimate D2E/DX2 ! ! D24 D(7,2,3,4) -1.3144 estimate D2E/DX2 ! ! D25 D(7,2,3,12) 177.9598 estimate D2E/DX2 ! ! D26 D(1,2,7,6) -178.7416 estimate D2E/DX2 ! ! D27 D(1,2,7,8) 1.2696 estimate D2E/DX2 ! ! D28 D(3,2,7,6) 1.4401 estimate D2E/DX2 ! ! D29 D(3,2,7,8) -178.5488 estimate D2E/DX2 ! ! D30 D(2,3,4,5) 0.4181 estimate D2E/DX2 ! ! D31 D(2,3,4,11) 179.976 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -178.8617 estimate D2E/DX2 ! ! D33 D(12,3,4,11) 0.6962 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 0.3908 estimate D2E/DX2 ! ! D35 D(3,4,5,10) 179.7781 estimate D2E/DX2 ! ! D36 D(11,4,5,6) -179.1654 estimate D2E/DX2 ! ! D37 D(11,4,5,10) 0.222 estimate D2E/DX2 ! ! D38 D(4,5,6,7) -0.2681 estimate D2E/DX2 ! ! D39 D(4,5,6,9) 179.2805 estimate D2E/DX2 ! ! D40 D(10,5,6,7) -179.6548 estimate D2E/DX2 ! ! D41 D(10,5,6,9) -0.1061 estimate D2E/DX2 ! ! D42 D(5,6,7,2) -0.6667 estimate D2E/DX2 ! ! D43 D(5,6,7,8) 179.3221 estimate D2E/DX2 ! ! D44 D(9,6,7,2) 179.7821 estimate D2E/DX2 ! ! D45 D(9,6,7,8) -0.2291 estimate D2E/DX2 ! ! D46 D(1,13,14,15) 0.0 estimate D2E/DX2 ! ! D47 D(1,13,14,37) -173.2313 estimate D2E/DX2 ! ! D48 D(38,13,14,15) 173.2313 estimate D2E/DX2 ! ! D49 D(38,13,14,37) 0.0 estimate D2E/DX2 ! ! D50 D(13,14,15,16) 22.7427 estimate D2E/DX2 ! ! D51 D(13,14,15,17) -176.585 estimate D2E/DX2 ! ! D52 D(13,14,15,28) -60.6783 estimate D2E/DX2 ! ! D53 D(37,14,15,16) -164.1354 estimate D2E/DX2 ! ! D54 D(37,14,15,17) -3.4631 estimate D2E/DX2 ! ! D55 D(37,14,15,28) 112.4436 estimate D2E/DX2 ! ! D56 D(14,15,17,18) 23.3108 estimate D2E/DX2 ! ! D57 D(14,15,17,22) -156.8793 estimate D2E/DX2 ! ! D58 D(16,15,17,18) -175.4091 estimate D2E/DX2 ! ! D59 D(16,15,17,22) 4.4007 estimate D2E/DX2 ! ! D60 D(28,15,17,18) -86.9828 estimate D2E/DX2 ! ! D61 D(28,15,17,22) 92.827 estimate D2E/DX2 ! ! D62 D(14,15,28,29) 49.2765 estimate D2E/DX2 ! ! D63 D(14,15,28,33) 160.1105 estimate D2E/DX2 ! ! D64 D(14,15,28,36) -79.3751 estimate D2E/DX2 ! ! D65 D(16,15,28,29) -68.4945 estimate D2E/DX2 ! ! D66 D(16,15,28,33) 42.3395 estimate D2E/DX2 ! ! D67 D(16,15,28,36) 162.8539 estimate D2E/DX2 ! ! D68 D(17,15,28,29) 178.1649 estimate D2E/DX2 ! ! D69 D(17,15,28,33) -71.0011 estimate D2E/DX2 ! ! D70 D(17,15,28,36) 49.5134 estimate D2E/DX2 ! ! D71 D(15,17,18,19) -178.8736 estimate D2E/DX2 ! ! D72 D(15,17,18,27) 1.8522 estimate D2E/DX2 ! ! D73 D(22,17,18,19) 1.3144 estimate D2E/DX2 ! ! D74 D(22,17,18,27) -177.9598 estimate D2E/DX2 ! ! D75 D(15,17,22,21) 178.7416 estimate D2E/DX2 ! ! D76 D(15,17,22,23) -1.2696 estimate D2E/DX2 ! ! D77 D(18,17,22,21) -1.4401 estimate D2E/DX2 ! ! D78 D(18,17,22,23) 178.5488 estimate D2E/DX2 ! ! D79 D(17,18,19,20) -0.4181 estimate D2E/DX2 ! ! D80 D(17,18,19,26) -179.976 estimate D2E/DX2 ! ! D81 D(27,18,19,20) 178.8617 estimate D2E/DX2 ! ! D82 D(27,18,19,26) -0.6962 estimate D2E/DX2 ! ! D83 D(18,19,20,21) -0.3908 estimate D2E/DX2 ! ! D84 D(18,19,20,25) -179.7781 estimate D2E/DX2 ! ! D85 D(26,19,20,21) 179.1654 estimate D2E/DX2 ! ! D86 D(26,19,20,25) -0.222 estimate D2E/DX2 ! ! D87 D(19,20,21,22) 0.2681 estimate D2E/DX2 ! ! D88 D(19,20,21,24) -179.2805 estimate D2E/DX2 ! ! D89 D(25,20,21,22) 179.6548 estimate D2E/DX2 ! ! D90 D(25,20,21,24) 0.1061 estimate D2E/DX2 ! ! D91 D(20,21,22,17) 0.6667 estimate D2E/DX2 ! ! D92 D(20,21,22,23) -179.3221 estimate D2E/DX2 ! ! D93 D(24,21,22,17) -179.7821 estimate D2E/DX2 ! ! D94 D(24,21,22,23) 0.2291 estimate D2E/DX2 ! ! D95 D(15,28,29,1) 0.0 estimate D2E/DX2 ! ! D96 D(15,28,29,30) 102.3406 estimate D2E/DX2 ! ! D97 D(15,28,29,35) -98.7789 estimate D2E/DX2 ! ! D98 D(33,28,29,1) -102.3406 estimate D2E/DX2 ! ! D99 D(33,28,29,30) 0.0 estimate D2E/DX2 ! ! D100 D(33,28,29,35) 158.8805 estimate D2E/DX2 ! ! D101 D(36,28,29,1) 98.7789 estimate D2E/DX2 ! ! D102 D(36,28,29,30) -158.8805 estimate D2E/DX2 ! ! D103 D(36,28,29,35) 0.0 estimate D2E/DX2 ! ! D104 D(15,28,33,32) -107.3863 estimate D2E/DX2 ! ! D105 D(15,28,33,34) 72.5539 estimate D2E/DX2 ! ! D106 D(29,28,33,32) 5.2751 estimate D2E/DX2 ! ! D107 D(29,28,33,34) -174.7847 estimate D2E/DX2 ! ! D108 D(36,28,33,32) 166.0112 estimate D2E/DX2 ! ! D109 D(36,28,33,34) -14.0486 estimate D2E/DX2 ! ! D110 D(1,29,30,31) -72.5539 estimate D2E/DX2 ! ! D111 D(1,29,30,32) 107.3863 estimate D2E/DX2 ! ! D112 D(28,29,30,31) 174.7847 estimate D2E/DX2 ! ! D113 D(28,29,30,32) -5.2751 estimate D2E/DX2 ! ! D114 D(35,29,30,31) 14.0486 estimate D2E/DX2 ! ! D115 D(35,29,30,32) -166.0112 estimate D2E/DX2 ! ! D116 D(29,30,32,33) 8.6215 estimate D2E/DX2 ! ! D117 D(31,30,32,33) -171.4316 estimate D2E/DX2 ! ! D118 D(30,32,33,28) -8.6215 estimate D2E/DX2 ! ! D119 D(30,32,33,34) 171.4316 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 234 maximum allowed number of steps= 234. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.466142 3 6 0 1.187592 0.000000 2.225058 4 6 0 1.144948 0.023483 3.615224 5 6 0 -0.083608 0.038735 4.282779 6 6 0 -1.268918 0.022003 3.546676 7 6 0 -1.227209 -0.004073 2.154888 8 1 0 -2.153984 -0.028136 1.589111 9 1 0 -2.228514 0.021846 4.055831 10 1 0 -0.114115 0.053430 5.368731 11 1 0 2.072232 0.022657 4.181867 12 1 0 2.151723 -0.030421 1.724795 13 6 0 1.047587 0.451397 -0.780155 14 6 0 1.093064 0.396153 -2.189135 15 6 0 0.096747 -0.117523 -2.997422 16 1 0 -0.914092 -0.163169 -2.602246 17 6 0 0.191148 -0.232197 -4.456021 18 6 0 1.425137 -0.288558 -5.134567 19 6 0 1.472150 -0.373986 -6.522163 20 6 0 0.289168 -0.414094 -7.266580 21 6 0 -0.941117 -0.376193 -6.609275 22 6 0 -0.989174 -0.293226 -5.219922 23 1 0 -1.950512 -0.275302 -4.714847 24 1 0 -1.865936 -0.418596 -7.177584 25 1 0 0.328683 -0.484459 -8.350058 26 1 0 2.433989 -0.416788 -7.026121 27 1 0 2.354976 -0.277323 -4.572420 28 6 0 0.164901 -2.342176 -2.093186 29 6 0 0.120617 -2.288383 -0.721195 30 6 0 -1.257436 -2.631062 -0.302829 31 8 0 -1.729894 -2.788816 0.791079 32 8 0 -2.033724 -2.763667 -1.459860 33 6 0 -1.184216 -2.720006 -2.571327 34 8 0 -1.585657 -2.964028 -3.677689 35 1 0 0.941935 -2.355513 -0.025036 36 1 0 1.029166 -2.461477 -2.727631 37 1 0 2.032456 0.686578 -2.654127 38 1 0 1.955820 0.779671 -0.279786 39 1 0 -0.983409 -0.078966 -0.454658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466142 0.000000 3 C 2.522154 1.409372 0.000000 4 C 3.792269 2.435162 1.391018 0.000000 5 C 4.283770 2.818145 2.419022 1.398289 0.000000 6 C 3.766902 2.437060 2.789552 2.414840 1.395381 7 C 2.479839 1.407277 2.415824 2.785762 2.416108 8 H 2.676885 2.157674 3.401669 3.871789 3.398055 9 H 4.627799 3.416613 3.875821 3.402115 2.156946 10 H 5.370209 3.904623 3.402936 2.158917 1.086479 11 H 4.667191 3.416112 2.147604 1.086711 2.158260 12 H 2.757853 2.167426 1.086617 2.142481 3.397760 13 C 1.381970 2.519335 3.042149 4.417233 5.204152 14 C 2.478718 3.835724 4.432942 5.816542 6.587715 15 C 3.001285 4.466159 5.336484 6.696693 7.284112 16 H 2.762947 4.173005 5.267501 6.552207 6.937870 17 C 4.466159 5.929794 6.758967 8.131427 8.747315 18 C 5.336484 6.758967 7.369109 8.759835 9.543052 19 C 6.696693 8.131427 8.759835 10.150451 10.924170 20 C 7.284112 8.747315 9.543052 10.924170 11.564243 21 C 6.686534 8.138770 9.094964 10.442786 10.933633 22 C 5.320905 6.765197 7.762217 9.094756 9.551522 23 H 5.109801 6.487288 7.621402 8.891638 9.194630 24 H 7.427964 8.852736 9.894895 11.213633 11.607143 25 H 8.370556 9.833642 10.620994 12.003844 12.650387 26 H 7.447442 8.844011 9.344064 10.728172 11.594698 27 H 5.150713 6.487453 6.902565 8.282038 9.190274 28 C 3.145538 4.264012 5.017860 6.256419 6.810539 29 C 2.402367 3.167915 3.880147 5.019812 5.522404 30 C 2.931781 3.410702 4.392136 5.307466 5.434472 31 O 3.375771 3.350483 4.283166 4.914217 4.785109 32 O 3.728951 4.509476 5.620797 6.605198 6.680892 33 C 3.925879 5.010185 6.002435 7.157175 7.469991 34 O 4.982486 6.144816 7.163714 8.340743 8.639548 35 H 2.536988 2.942668 3.266759 4.353427 5.034028 36 H 3.815497 4.970490 5.532910 6.813239 7.525634 37 H 3.412720 4.645308 4.999163 6.366485 7.281353 38 H 2.124005 2.735211 2.733552 4.049745 5.052252 39 H 1.086298 2.159352 3.449690 4.593946 4.823568 6 7 8 9 10 6 C 0.000000 7 C 1.392657 0.000000 8 H 2.148934 1.086091 0.000000 9 H 1.086307 2.148690 2.468352 0.000000 10 H 2.157415 3.401627 4.295724 2.489053 0.000000 11 H 3.400992 3.872424 4.958413 4.302592 2.487911 12 H 3.875924 3.406296 4.307844 4.962151 4.291774 13 C 4.926667 3.741206 4.011662 5.856972 6.270305 14 C 6.214377 4.941092 4.999849 7.083262 7.661337 15 C 6.686534 5.320905 5.109801 7.427964 8.370556 16 H 6.161935 4.770082 4.372990 6.789104 8.013947 17 C 8.138770 6.765197 6.487288 8.852736 9.833642 18 C 9.094964 7.762217 7.621402 9.894895 10.620994 19 C 10.442786 9.094756 8.891638 11.213633 12.003844 20 C 10.933633 9.551522 9.194630 11.607143 12.650387 21 C 10.169039 8.776723 8.294922 10.749898 12.014205 22 C 8.776723 7.384314 6.913030 9.363484 10.630403 23 H 8.294922 6.913030 6.312082 8.780113 10.254704 24 H 10.749898 9.363484 8.780113 11.247892 12.676817 25 H 12.014205 10.630403 10.254704 12.676817 13.736468 26 H 11.211070 9.892705 9.768458 12.030835 12.662791 27 H 8.896175 7.626492 7.639194 9.774692 10.248526 28 C 6.281181 5.044882 4.928623 7.009098 7.842001 29 C 5.048111 3.912360 3.952220 5.803065 6.528889 30 C 4.675209 3.597549 3.340428 5.194115 6.378108 31 O 3.963145 3.141251 2.904834 4.336709 5.625299 32 O 5.780164 4.618683 4.098026 6.182223 7.632207 33 C 6.704905 5.451170 5.049343 7.247589 8.478301 34 O 7.823564 6.550479 6.056537 8.314809 9.649259 35 H 4.826757 3.871243 4.196054 5.688327 6.000914 36 H 7.128519 5.913463 5.889639 7.924312 8.554701 37 H 7.056252 5.850559 6.003513 7.976295 8.329159 38 H 5.061107 4.083327 4.586482 6.072934 6.059521 39 H 4.012778 2.621980 2.355806 4.680274 5.889402 11 12 13 14 15 11 H 0.000000 12 H 2.458931 0.000000 13 C 5.084818 2.779575 0.000000 14 C 6.456620 4.076956 1.410796 0.000000 15 C 7.447442 5.150713 2.478718 1.381970 0.000000 16 H 7.414638 5.304727 2.746979 2.124189 1.086298 17 C 8.844011 6.487453 3.835724 2.519335 1.466142 18 C 9.344064 6.902565 4.432942 3.042149 2.522154 19 C 10.728172 8.282038 5.816542 4.417233 3.792269 20 C 11.594698 9.190274 6.587715 5.204152 4.283770 21 C 11.211070 8.896175 6.214377 4.926667 3.766902 22 C 9.892705 7.626492 4.941092 3.741206 2.479839 23 H 9.768458 7.639194 4.999849 4.011662 2.676885 24 H 12.030835 9.774692 7.083262 5.856972 4.627799 25 H 12.662791 10.248526 7.661337 6.270305 5.370209 26 H 11.222432 8.763987 6.456620 5.084818 4.667191 27 H 8.763987 6.305330 4.076956 2.779575 2.757853 28 C 6.971847 4.885556 3.210489 2.892947 2.402367 29 C 5.761053 3.899570 2.892947 3.210489 3.145538 30 C 6.183964 4.743095 3.878470 4.271655 3.925879 31 O 5.818761 4.852578 4.547764 5.195652 4.982486 32 O 7.513425 5.927109 4.504788 4.504788 3.728951 33 C 7.983250 6.067868 4.271655 3.878470 2.931781 34 O 9.169136 7.194504 5.195652 4.547764 3.375771 35 H 4.962993 3.151436 2.908627 3.503974 3.815497 36 H 7.416203 5.195600 3.503974 2.908627 2.536988 37 H 6.868275 4.438836 2.130035 1.087667 2.124005 38 H 4.526916 2.170938 1.087667 2.130035 3.412720 39 H 5.553795 3.818563 2.124189 2.746979 2.762947 16 17 18 19 20 16 H 0.000000 17 C 2.159352 0.000000 18 C 3.449690 1.409372 0.000000 19 C 4.593946 2.435162 1.391018 0.000000 20 C 4.823568 2.818145 2.419022 1.398289 0.000000 21 C 4.012778 2.437060 2.789552 2.414840 1.395381 22 C 2.621980 1.407277 2.415824 2.785762 2.416108 23 H 2.355806 2.157674 3.401669 3.871789 3.398055 24 H 4.680274 3.416613 3.875821 3.402115 2.156946 25 H 5.889402 3.904623 3.402936 2.158917 1.086479 26 H 5.553795 3.416112 2.147604 1.086711 2.158260 27 H 3.818563 2.167426 1.086617 2.142481 3.397760 28 C 2.484239 3.167915 3.880147 5.019812 5.522404 29 C 3.020846 4.264012 5.017860 6.256419 6.810539 30 C 3.390532 5.010185 6.002435 7.157175 7.469991 31 O 4.367403 6.144816 7.163714 8.340743 8.639548 32 O 3.053066 4.509476 5.620797 6.605198 6.680892 33 C 2.571252 3.410702 4.392136 5.307466 5.434473 34 O 3.074473 3.350483 4.283166 4.914217 4.785109 35 H 3.859174 4.970490 5.532910 6.813239 7.525634 36 H 3.012340 2.942668 3.266759 4.353427 5.034028 37 H 3.067068 2.735211 2.733552 4.049745 5.052252 38 H 3.810402 4.645308 4.999163 6.366485 7.281353 39 H 2.150356 4.173005 5.267501 6.552207 6.937870 21 22 23 24 25 21 C 0.000000 22 C 1.392657 0.000000 23 H 2.148934 1.086091 0.000000 24 H 1.086307 2.148690 2.468352 0.000000 25 H 2.157415 3.401627 4.295724 2.489053 0.000000 26 H 3.400992 3.872424 4.958413 4.302592 2.487911 27 H 3.875924 3.406296 4.307844 4.962151 4.291774 28 C 5.048111 3.912360 3.952220 5.803065 6.528889 29 C 6.281181 5.044882 4.928623 7.009098 7.842001 30 C 6.704905 5.451170 5.049343 7.247589 8.478301 31 O 7.823564 6.550479 6.056537 8.314809 9.649259 32 O 5.780164 4.618683 4.098026 6.182223 7.632207 33 C 4.675209 3.597549 3.340428 5.194115 6.378108 34 O 3.963145 3.141251 2.904834 4.336709 5.625299 35 H 7.128519 5.913463 5.889639 7.924312 8.554701 36 H 4.826757 3.871243 4.196054 5.688327 6.000914 37 H 5.061107 4.083327 4.586482 6.072934 6.059521 38 H 7.056252 5.850559 6.003513 7.976295 8.329159 39 H 6.161935 4.770082 4.372990 6.789104 8.013947 26 27 28 29 30 26 H 0.000000 27 H 2.458931 0.000000 28 C 5.761053 3.899570 0.000000 29 C 6.971847 4.885556 1.373759 0.000000 30 C 7.983250 6.067868 2.304751 1.480368 0.000000 31 O 9.169136 7.194504 3.479759 2.441679 1.201972 32 O 7.513425 5.927109 2.326522 2.326522 1.399618 33 C 6.183964 4.743095 1.480368 2.304751 2.271422 34 O 5.818761 4.852578 2.441679 3.479759 3.407092 35 H 7.416203 5.195600 2.209345 1.078752 2.233904 36 H 4.962993 3.151436 1.078752 2.209345 3.337210 37 H 4.526916 2.170938 3.602190 4.030105 5.230557 38 H 6.868275 4.438836 4.030105 3.602190 4.686005 39 H 7.414638 5.304727 3.020846 2.484239 2.571252 31 32 33 34 35 31 O 0.000000 32 O 2.271492 0.000000 33 C 3.407092 1.399618 0.000000 34 O 4.474527 2.271492 1.201972 0.000000 35 H 2.827095 3.328642 3.337210 4.483401 0.000000 36 H 4.483401 3.328642 2.233904 2.827095 2.706077 37 H 6.172770 5.464822 4.686005 5.240738 4.166014 38 H 5.240738 5.464822 5.230557 6.172770 3.304881 39 H 3.074473 3.053066 3.390532 4.367403 3.012340 36 37 38 39 36 H 0.000000 37 H 3.304881 0.000000 38 H 4.166014 2.377401 0.000000 39 H 3.859174 3.810402 3.067068 0.000000 Stoichiometry C20H16O3 Framework group CS[SG(O),X(C20H16O2)] Deg. of freedom 56 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757331 0.391969 -1.500643 2 6 0 -0.748092 0.318184 -2.964897 3 6 0 -1.559429 -0.581903 -3.684555 4 6 0 -1.538422 -0.604804 -5.075225 5 6 0 -0.701026 0.263688 -5.782122 6 6 0 0.121040 1.149491 -5.084519 7 6 0 0.102550 1.171372 -3.692157 8 1 0 0.753349 1.855942 -3.156041 9 1 0 0.783802 1.820185 -5.623946 10 1 0 -0.683893 0.241259 -6.868234 11 1 0 -2.171485 -1.306862 -5.611216 12 1 0 -2.203037 -1.277315 -3.152665 13 6 0 -1.810065 -0.019342 -0.705398 14 6 0 -1.810065 -0.019342 0.705398 15 6 0 -0.757331 0.391969 1.500643 16 1 0 -0.027029 1.074379 1.075178 17 6 0 -0.748092 0.318184 2.964897 18 6 0 -1.559429 -0.581903 3.684555 19 6 0 -1.538422 -0.604804 5.075225 20 6 0 -0.701026 0.263688 5.782122 21 6 0 0.121040 1.149491 5.084519 22 6 0 0.102550 1.171372 3.692157 23 1 0 0.753349 1.855942 3.156041 24 1 0 0.783802 1.820185 5.623946 25 1 0 -0.683893 0.241259 6.868234 26 1 0 -2.171485 -1.306862 5.611216 27 1 0 -2.203037 -1.277315 3.152665 28 6 0 0.817601 -1.229372 0.686880 29 6 0 0.817601 -1.229372 -0.686880 30 6 0 2.016176 -0.485424 -1.135711 31 8 0 2.462343 -0.305828 -2.237264 32 8 0 2.638683 0.045213 0.000000 33 6 0 2.016176 -0.485424 1.135711 34 8 0 2.462343 -0.305828 2.237264 35 1 0 0.306340 -1.906536 -1.353039 36 1 0 0.306340 -1.906536 1.353039 37 1 0 -2.669524 -0.478438 1.188701 38 1 0 -2.669524 -0.478438 -1.188701 39 1 0 -0.027029 1.074379 -1.075178 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5918357 0.1400351 0.1222402 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A' symmetry. There are 185 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 185 symmetry adapted basis functions of A" symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1774.2474873546 Hartrees. NAtoms= 39 NActive= 39 NUniq= 20 SFac= 3.80D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 3.21D-04 NBF= 192 185 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 192 185 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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') (A') (A') (A") (A") (A') (A') (A") (A') (A") (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') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -997.379636842 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 2.0094 ********************************************************************** 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') (A') (A') (A') (A") (A") (A') (A") (A') (A') (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') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (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 -- -19.20055 -19.14969 -19.14968 -10.32465 -10.32463 Alpha occ. eigenvalues -- -10.22195 -10.22194 -10.22171 -10.22106 -10.21027 Alpha occ. eigenvalues -- -10.20978 -10.20903 -10.20903 -10.20057 -10.20057 Alpha occ. eigenvalues -- -10.19883 -10.19883 -10.19830 -10.19830 -10.19791 Alpha occ. eigenvalues -- -10.19791 -10.19581 -10.19581 -1.12295 -1.05943 Alpha occ. eigenvalues -- -1.02043 -0.87036 -0.86536 -0.83804 -0.81489 Alpha occ. eigenvalues -- -0.79298 -0.75852 -0.75258 -0.75193 -0.71320 Alpha occ. eigenvalues -- -0.68214 -0.66136 -0.62134 -0.61394 -0.61306 Alpha occ. eigenvalues -- -0.60233 -0.59031 -0.57217 -0.54681 -0.53492 Alpha occ. eigenvalues -- -0.51609 -0.49868 -0.49142 -0.48088 -0.47353 Alpha occ. eigenvalues -- -0.46890 -0.45996 -0.45349 -0.44836 -0.44093 Alpha occ. eigenvalues -- -0.42985 -0.42972 -0.42600 -0.42513 -0.42322 Alpha occ. eigenvalues -- -0.40275 -0.39790 -0.39050 -0.38376 -0.37964 Alpha occ. eigenvalues -- -0.37482 -0.35632 -0.35558 -0.35306 -0.34901 Alpha occ. eigenvalues -- -0.34376 -0.31698 -0.29843 -0.29682 -0.27226 Alpha occ. eigenvalues -- -0.27176 -0.25757 -0.25690 -0.25617 -0.21319 Alpha virt. eigenvalues -- -0.07829 -0.07751 -0.01303 -0.00695 -0.00595 Alpha virt. eigenvalues -- 0.02639 0.04585 0.05122 0.07941 0.08772 Alpha virt. eigenvalues -- 0.08833 0.10372 0.10407 0.11926 0.12496 Alpha virt. eigenvalues -- 0.14080 0.14831 0.15520 0.15962 0.16147 Alpha virt. eigenvalues -- 0.16229 0.17062 0.17561 0.17848 0.18431 Alpha virt. eigenvalues -- 0.19806 0.20511 0.21419 0.23396 0.24101 Alpha virt. eigenvalues -- 0.25373 0.26407 0.26457 0.28684 0.29733 Alpha virt. eigenvalues -- 0.30008 0.31703 0.31755 0.32327 0.33496 Alpha virt. eigenvalues -- 0.33509 0.36269 0.37505 0.40238 0.40419 Alpha virt. eigenvalues -- 0.42067 0.43297 0.45285 0.47793 0.49458 Alpha virt. eigenvalues -- 0.50457 0.51169 0.51678 0.51813 0.52898 Alpha virt. eigenvalues -- 0.53208 0.53979 0.54436 0.54595 0.55057 Alpha virt. eigenvalues -- 0.55406 0.56627 0.56831 0.56970 0.57670 Alpha virt. eigenvalues -- 0.58389 0.58882 0.58895 0.59345 0.59580 Alpha virt. eigenvalues -- 0.59869 0.60315 0.60712 0.61086 0.61200 Alpha virt. eigenvalues -- 0.61214 0.62189 0.62365 0.63456 0.64523 Alpha virt. eigenvalues -- 0.64541 0.65236 0.65642 0.67601 0.69710 Alpha virt. eigenvalues -- 0.70564 0.72168 0.72452 0.74829 0.76109 Alpha virt. eigenvalues -- 0.79204 0.79982 0.80889 0.81704 0.81885 Alpha virt. eigenvalues -- 0.82341 0.83156 0.83377 0.83388 0.84057 Alpha virt. eigenvalues -- 0.84238 0.84775 0.85778 0.85829 0.85929 Alpha virt. eigenvalues -- 0.86675 0.88737 0.89094 0.90577 0.90942 Alpha virt. eigenvalues -- 0.91252 0.91658 0.93007 0.93594 0.95230 Alpha virt. eigenvalues -- 0.95770 0.95849 0.97371 0.98483 0.99574 Alpha virt. eigenvalues -- 0.99960 1.00128 1.01314 1.01662 1.04408 Alpha virt. eigenvalues -- 1.04867 1.05683 1.07923 1.08686 1.11143 Alpha virt. eigenvalues -- 1.12491 1.12523 1.13612 1.13956 1.14747 Alpha virt. eigenvalues -- 1.16077 1.16664 1.16675 1.18260 1.22877 Alpha virt. eigenvalues -- 1.22936 1.23926 1.24904 1.26191 1.26444 Alpha virt. eigenvalues -- 1.28180 1.28370 1.29481 1.35285 1.36189 Alpha virt. eigenvalues -- 1.37463 1.38223 1.41702 1.42749 1.43059 Alpha virt. eigenvalues -- 1.43404 1.45247 1.45265 1.46295 1.46628 Alpha virt. eigenvalues -- 1.47062 1.47509 1.47836 1.49039 1.49371 Alpha virt. eigenvalues -- 1.50046 1.50532 1.50656 1.53007 1.55074 Alpha virt. eigenvalues -- 1.60360 1.62561 1.67375 1.67607 1.69339 Alpha virt. eigenvalues -- 1.73766 1.76647 1.77156 1.77466 1.77789 Alpha virt. eigenvalues -- 1.78336 1.79027 1.80187 1.80262 1.81228 Alpha virt. eigenvalues -- 1.82215 1.82505 1.84076 1.86995 1.87091 Alpha virt. eigenvalues -- 1.89015 1.89550 1.90501 1.92022 1.93037 Alpha virt. eigenvalues -- 1.94405 1.95229 1.96816 1.96913 1.97506 Alpha virt. eigenvalues -- 1.98211 2.00723 2.02300 2.04656 2.04844 Alpha virt. eigenvalues -- 2.05747 2.05748 2.07320 2.09164 2.11420 Alpha virt. eigenvalues -- 2.11495 2.12488 2.13905 2.14013 2.14486 Alpha virt. eigenvalues -- 2.14887 2.15495 2.16356 2.18209 2.21132 Alpha virt. eigenvalues -- 2.23822 2.23870 2.28033 2.28146 2.29437 Alpha virt. eigenvalues -- 2.30080 2.30348 2.30643 2.30684 2.33469 Alpha virt. eigenvalues -- 2.34376 2.39354 2.40890 2.42778 2.44667 Alpha virt. eigenvalues -- 2.49145 2.49294 2.52933 2.54249 2.55207 Alpha virt. eigenvalues -- 2.57572 2.58457 2.58744 2.61924 2.64525 Alpha virt. eigenvalues -- 2.65064 2.65068 2.66236 2.66474 2.68835 Alpha virt. eigenvalues -- 2.70368 2.70635 2.72749 2.73443 2.75073 Alpha virt. eigenvalues -- 2.75108 2.75481 2.76596 2.78385 2.82696 Alpha virt. eigenvalues -- 2.84234 2.90628 2.92287 2.93623 2.98833 Alpha virt. eigenvalues -- 3.00324 3.04313 3.11314 3.13713 3.15092 Alpha virt. eigenvalues -- 3.18464 3.23553 3.40652 3.42204 4.05815 Alpha virt. eigenvalues -- 4.08230 4.08400 4.11212 4.11241 4.12059 Alpha virt. eigenvalues -- 4.12418 4.13632 4.14076 4.20725 4.29781 Alpha virt. eigenvalues -- 4.31443 4.33159 4.33537 4.34502 4.36900 Alpha virt. eigenvalues -- 4.45034 4.50972 4.51356 4.61053 4.70820 Alpha virt. eigenvalues -- 4.75866 4.90110 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177023 0.376737 -0.068532 0.007155 0.000495 0.006494 2 C 0.376737 4.613071 0.525464 -0.012623 -0.033457 -0.012283 3 C -0.068532 0.525464 5.019908 0.522383 -0.036705 -0.044132 4 C 0.007155 -0.012623 0.522383 4.865003 0.543517 -0.025323 5 C 0.000495 -0.033457 -0.036705 0.543517 4.854529 0.546985 6 C 0.006494 -0.012283 -0.044132 -0.025323 0.546985 4.861165 7 C -0.039336 0.509851 -0.055943 -0.044608 -0.035275 0.516276 8 H -0.010349 -0.044292 0.005933 0.000314 0.004739 -0.041467 9 H -0.000175 0.003412 0.000822 0.004501 -0.042786 0.358662 10 H 0.000005 0.000667 0.004813 -0.042895 0.359405 -0.042082 11 H -0.000195 0.003276 -0.039093 0.357916 -0.041965 0.004485 12 H -0.012327 -0.042618 0.350462 -0.044664 0.004836 0.000260 13 C 0.505028 -0.020390 -0.012403 0.000213 0.000013 -0.000248 14 C -0.025705 0.003715 0.000529 -0.000004 0.000000 0.000002 15 C -0.020879 0.000454 -0.000014 0.000000 0.000000 0.000000 16 H 0.004608 0.000172 0.000001 0.000000 0.000000 0.000000 17 C 0.000454 -0.000004 0.000000 0.000000 0.000000 0.000000 18 C -0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000017 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 28 C -0.014781 0.001241 0.000030 0.000000 0.000000 0.000000 29 C 0.054972 -0.009207 -0.001789 0.000026 0.000007 -0.000023 30 C 0.001138 -0.001248 -0.000269 -0.000009 -0.000002 0.000021 31 O -0.001146 -0.000543 -0.000102 0.000003 -0.000002 -0.000397 32 O -0.001917 0.000090 0.000000 0.000000 0.000000 0.000000 33 C -0.000069 -0.000008 0.000001 0.000000 0.000000 0.000000 34 O 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 35 H -0.005983 -0.000706 0.002996 0.000001 -0.000007 -0.000019 36 H 0.000492 -0.000017 -0.000003 0.000000 0.000000 0.000000 37 H 0.005626 -0.000087 -0.000003 0.000000 0.000000 0.000000 38 H -0.058030 -0.009639 0.003380 0.000109 -0.000007 0.000000 39 H 0.350540 -0.037491 0.005777 -0.000164 0.000001 0.000128 7 8 9 10 11 12 1 C -0.039336 -0.010349 -0.000175 0.000005 -0.000195 -0.012327 2 C 0.509851 -0.044292 0.003412 0.000667 0.003276 -0.042618 3 C -0.055943 0.005933 0.000822 0.004813 -0.039093 0.350462 4 C -0.044608 0.000314 0.004501 -0.042895 0.357916 -0.044664 5 C -0.035275 0.004739 -0.042786 0.359405 -0.041965 0.004836 6 C 0.516276 -0.041467 0.358662 -0.042082 0.004485 0.000260 7 C 4.982773 0.354193 -0.036915 0.004690 0.000845 0.006108 8 H 0.354193 0.583717 -0.005516 -0.000173 0.000016 -0.000165 9 H -0.036915 -0.005516 0.583851 -0.005382 -0.000182 0.000017 10 H 0.004690 -0.000173 -0.005382 0.590248 -0.005370 -0.000180 11 H 0.000845 0.000016 -0.000182 -0.005370 0.591535 -0.005573 12 H 0.006108 -0.000165 0.000017 -0.000180 -0.005573 0.607142 13 C 0.005795 0.000229 0.000002 0.000000 0.000003 0.004593 14 C -0.000236 -0.000004 0.000000 0.000000 0.000000 -0.000056 15 C 0.000017 0.000002 0.000000 0.000000 0.000000 0.000003 16 H -0.000008 -0.000001 0.000000 0.000000 0.000000 0.000001 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000005 -0.000023 0.000000 0.000000 0.000000 -0.000019 29 C -0.000896 0.000015 0.000000 0.000000 0.000000 -0.000081 30 C 0.000648 0.000479 0.000000 0.000000 0.000000 -0.000003 31 O 0.003277 0.001993 -0.000012 0.000000 0.000000 0.000000 32 O -0.000019 -0.000069 0.000000 0.000000 0.000000 0.000000 33 C 0.000008 0.000004 0.000000 0.000000 0.000000 0.000000 34 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H -0.000125 -0.000006 0.000000 0.000000 0.000000 0.000394 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000008 38 H 0.000199 0.000004 0.000000 0.000000 0.000006 0.004726 39 H -0.007510 0.007320 -0.000008 0.000000 0.000003 -0.000013 13 14 15 16 17 18 1 C 0.505028 -0.025705 -0.020879 0.004608 0.000454 -0.000014 2 C -0.020390 0.003715 0.000454 0.000172 -0.000004 0.000000 3 C -0.012403 0.000529 -0.000014 0.000001 0.000000 0.000000 4 C 0.000213 -0.000004 0.000000 0.000000 0.000000 0.000000 5 C 0.000013 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.000248 0.000002 0.000000 0.000000 0.000000 0.000000 7 C 0.005795 -0.000236 0.000017 -0.000008 0.000000 0.000000 8 H 0.000229 -0.000004 0.000002 -0.000001 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.004593 -0.000056 0.000003 0.000001 0.000000 0.000000 13 C 4.944270 0.467564 -0.025705 -0.009725 0.003715 0.000529 14 C 0.467564 4.944270 0.505028 -0.052164 -0.020390 -0.012403 15 C -0.025705 0.505028 5.177023 0.350540 0.376737 -0.068532 16 H -0.009725 -0.052164 0.350540 0.579390 -0.037491 0.005777 17 C 0.003715 -0.020390 0.376737 -0.037491 4.613071 0.525464 18 C 0.000529 -0.012403 -0.068532 0.005777 0.525464 5.019908 19 C -0.000004 0.000213 0.007155 -0.000164 -0.012623 0.522383 20 C 0.000000 0.000013 0.000495 0.000001 -0.033457 -0.036705 21 C 0.000002 -0.000248 0.006494 0.000128 -0.012283 -0.044132 22 C -0.000236 0.005795 -0.039336 -0.007510 0.509851 -0.055943 23 H -0.000004 0.000229 -0.010349 0.007320 -0.044292 0.005933 24 H 0.000000 0.000002 -0.000175 -0.000008 0.003412 0.000822 25 H 0.000000 0.000000 0.000005 0.000000 0.000667 0.004813 26 H 0.000000 0.000003 -0.000195 0.000003 0.003276 -0.039093 27 H -0.000056 0.004593 -0.012327 -0.000013 -0.042618 0.350462 28 C -0.018338 -0.004151 0.054972 -0.011743 -0.009207 -0.001789 29 C -0.004151 -0.018338 -0.014781 -0.006178 0.001241 0.000030 30 C 0.001087 0.000173 -0.000069 0.000792 -0.000008 0.000001 31 O 0.000144 0.000003 0.000013 -0.000020 0.000000 0.000000 32 O -0.000038 -0.000038 -0.001917 0.002925 0.000090 0.000000 33 C 0.000173 0.001087 0.001138 -0.001833 -0.001248 -0.000269 34 O 0.000003 0.000144 -0.001146 -0.001264 -0.000543 -0.000102 35 H -0.005765 -0.000162 0.000492 -0.000073 -0.000017 -0.000003 36 H -0.000162 -0.005765 -0.005983 0.001429 -0.000706 0.002996 37 H -0.038896 0.364824 -0.058030 0.005322 -0.009639 0.003380 38 H 0.364824 -0.038896 0.005626 -0.000019 -0.000087 -0.000003 39 H -0.052164 -0.009725 0.004608 0.005681 0.000172 0.000001 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000017 0.000002 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C -0.000004 0.000000 0.000002 -0.000236 -0.000004 0.000000 14 C 0.000213 0.000013 -0.000248 0.005795 0.000229 0.000002 15 C 0.007155 0.000495 0.006494 -0.039336 -0.010349 -0.000175 16 H -0.000164 0.000001 0.000128 -0.007510 0.007320 -0.000008 17 C -0.012623 -0.033457 -0.012283 0.509851 -0.044292 0.003412 18 C 0.522383 -0.036705 -0.044132 -0.055943 0.005933 0.000822 19 C 4.865003 0.543517 -0.025323 -0.044608 0.000314 0.004501 20 C 0.543517 4.854529 0.546985 -0.035275 0.004739 -0.042786 21 C -0.025323 0.546985 4.861165 0.516276 -0.041467 0.358662 22 C -0.044608 -0.035275 0.516276 4.982773 0.354193 -0.036915 23 H 0.000314 0.004739 -0.041467 0.354193 0.583717 -0.005516 24 H 0.004501 -0.042786 0.358662 -0.036915 -0.005516 0.583851 25 H -0.042895 0.359405 -0.042082 0.004690 -0.000173 -0.005382 26 H 0.357916 -0.041965 0.004485 0.000845 0.000016 -0.000182 27 H -0.044664 0.004836 0.000260 0.006108 -0.000165 0.000017 28 C 0.000026 0.000007 -0.000023 -0.000896 0.000015 0.000000 29 C 0.000000 0.000000 0.000000 0.000005 -0.000023 0.000000 30 C 0.000000 0.000000 0.000000 0.000008 0.000004 0.000000 31 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 0.000000 0.000000 0.000000 -0.000019 -0.000069 0.000000 33 C -0.000009 -0.000002 0.000021 0.000648 0.000479 0.000000 34 O 0.000003 -0.000002 -0.000397 0.003277 0.001993 -0.000012 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000001 -0.000007 -0.000019 -0.000125 -0.000006 0.000000 37 H 0.000109 -0.000007 0.000000 0.000199 0.000004 0.000000 38 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000008 -0.000001 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000003 -0.014781 0.054972 0.001138 2 C 0.000000 0.000000 0.000000 0.001241 -0.009207 -0.001248 3 C 0.000000 0.000000 0.000000 0.000030 -0.001789 -0.000269 4 C 0.000000 0.000000 0.000000 0.000000 0.000026 -0.000009 5 C 0.000000 0.000000 0.000000 0.000000 0.000007 -0.000002 6 C 0.000000 0.000000 0.000000 0.000000 -0.000023 0.000021 7 C 0.000000 0.000000 0.000000 0.000005 -0.000896 0.000648 8 H 0.000000 0.000000 0.000000 -0.000023 0.000015 0.000479 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 -0.000019 -0.000081 -0.000003 13 C 0.000000 0.000000 -0.000056 -0.018338 -0.004151 0.001087 14 C 0.000000 0.000003 0.004593 -0.004151 -0.018338 0.000173 15 C 0.000005 -0.000195 -0.012327 0.054972 -0.014781 -0.000069 16 H 0.000000 0.000003 -0.000013 -0.011743 -0.006178 0.000792 17 C 0.000667 0.003276 -0.042618 -0.009207 0.001241 -0.000008 18 C 0.004813 -0.039093 0.350462 -0.001789 0.000030 0.000001 19 C -0.042895 0.357916 -0.044664 0.000026 0.000000 0.000000 20 C 0.359405 -0.041965 0.004836 0.000007 0.000000 0.000000 21 C -0.042082 0.004485 0.000260 -0.000023 0.000000 0.000000 22 C 0.004690 0.000845 0.006108 -0.000896 0.000005 0.000008 23 H -0.000173 0.000016 -0.000165 0.000015 -0.000023 0.000004 24 H -0.005382 -0.000182 0.000017 0.000000 0.000000 0.000000 25 H 0.590248 -0.005370 -0.000180 0.000000 0.000000 0.000000 26 H -0.005370 0.591535 -0.005573 0.000000 0.000000 0.000000 27 H -0.000180 -0.005573 0.607142 -0.000081 -0.000019 0.000000 28 C 0.000000 0.000000 -0.000081 5.346031 0.396370 -0.029525 29 C 0.000000 0.000000 -0.000019 0.396370 5.346031 0.337319 30 C 0.000000 0.000000 0.000000 -0.029525 0.337319 4.333448 31 O 0.000000 0.000000 0.000000 0.003720 -0.072560 0.589146 32 O 0.000000 0.000000 0.000000 -0.099305 -0.099305 0.216185 33 C 0.000000 0.000000 -0.000003 0.337319 -0.029525 -0.030323 34 O 0.000000 0.000000 0.000000 -0.072560 0.003720 0.000068 35 H 0.000000 0.000000 0.000000 -0.029758 0.361824 -0.030096 36 H 0.000000 0.000000 0.000394 0.361824 -0.029758 0.004216 37 H 0.000000 0.000006 0.004726 0.000238 -0.000105 0.000002 38 H 0.000000 0.000000 0.000008 -0.000105 0.000238 -0.000011 39 H 0.000000 0.000000 0.000001 -0.006178 -0.011743 -0.001833 31 32 33 34 35 36 1 C -0.001146 -0.001917 -0.000069 0.000013 -0.005983 0.000492 2 C -0.000543 0.000090 -0.000008 0.000000 -0.000706 -0.000017 3 C -0.000102 0.000000 0.000001 0.000000 0.002996 -0.000003 4 C 0.000003 0.000000 0.000000 0.000000 0.000001 0.000000 5 C -0.000002 0.000000 0.000000 0.000000 -0.000007 0.000000 6 C -0.000397 0.000000 0.000000 0.000000 -0.000019 0.000000 7 C 0.003277 -0.000019 0.000008 0.000000 -0.000125 0.000000 8 H 0.001993 -0.000069 0.000004 0.000000 -0.000006 0.000000 9 H -0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000394 0.000000 13 C 0.000144 -0.000038 0.000173 0.000003 -0.005765 -0.000162 14 C 0.000003 -0.000038 0.001087 0.000144 -0.000162 -0.005765 15 C 0.000013 -0.001917 0.001138 -0.001146 0.000492 -0.005983 16 H -0.000020 0.002925 -0.001833 -0.001264 -0.000073 0.001429 17 C 0.000000 0.000090 -0.001248 -0.000543 -0.000017 -0.000706 18 C 0.000000 0.000000 -0.000269 -0.000102 -0.000003 0.002996 19 C 0.000000 0.000000 -0.000009 0.000003 0.000000 0.000001 20 C 0.000000 0.000000 -0.000002 -0.000002 0.000000 -0.000007 21 C 0.000000 0.000000 0.000021 -0.000397 0.000000 -0.000019 22 C 0.000000 -0.000019 0.000648 0.003277 0.000000 -0.000125 23 H 0.000000 -0.000069 0.000479 0.001993 0.000000 -0.000006 24 H 0.000000 0.000000 0.000000 -0.000012 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 -0.000003 0.000000 0.000000 0.000394 28 C 0.003720 -0.099305 0.337319 -0.072560 -0.029758 0.361824 29 C -0.072560 -0.099305 -0.029525 0.003720 0.361824 -0.029758 30 C 0.589146 0.216185 -0.030323 0.000068 -0.030096 0.004216 31 O 7.989626 -0.064353 0.000068 -0.000027 -0.000070 -0.000033 32 O -0.064353 8.363014 0.216185 -0.064353 0.002623 0.002623 33 C 0.000068 0.216185 4.333448 0.589146 0.004216 -0.030096 34 O -0.000027 -0.064353 0.589146 7.989626 -0.000033 -0.000070 35 H -0.000070 0.002623 0.004216 -0.000033 0.519498 -0.002404 36 H -0.000033 0.002623 -0.030096 -0.000070 -0.002404 0.519498 37 H 0.000000 0.000000 -0.000011 -0.000001 -0.000002 0.000257 38 H -0.000001 0.000000 0.000002 0.000000 0.000257 -0.000002 39 H -0.001264 0.002925 0.000792 -0.000020 0.001429 -0.000073 37 38 39 1 C 0.005626 -0.058030 0.350540 2 C -0.000087 -0.009639 -0.037491 3 C -0.000003 0.003380 0.005777 4 C 0.000000 0.000109 -0.000164 5 C 0.000000 -0.000007 0.000001 6 C 0.000000 0.000000 0.000128 7 C 0.000001 0.000199 -0.007510 8 H 0.000000 0.000004 0.007320 9 H 0.000000 0.000000 -0.000008 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000006 0.000003 12 H 0.000008 0.004726 -0.000013 13 C -0.038896 0.364824 -0.052164 14 C 0.364824 -0.038896 -0.009725 15 C -0.058030 0.005626 0.004608 16 H 0.005322 -0.000019 0.005681 17 C -0.009639 -0.000087 0.000172 18 C 0.003380 -0.000003 0.000001 19 C 0.000109 0.000000 0.000000 20 C -0.000007 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 22 C 0.000199 0.000001 -0.000008 23 H 0.000004 0.000000 -0.000001 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000006 0.000000 0.000000 27 H 0.004726 0.000008 0.000001 28 C 0.000238 -0.000105 -0.006178 29 C -0.000105 0.000238 -0.011743 30 C 0.000002 -0.000011 -0.001833 31 O 0.000000 -0.000001 -0.001264 32 O 0.000000 0.000000 0.002925 33 C -0.000011 0.000002 0.000792 34 O -0.000001 0.000000 -0.000020 35 H -0.000002 0.000257 0.001429 36 H 0.000257 -0.000002 -0.000073 37 H 0.590401 -0.007731 -0.000019 38 H -0.007731 0.590401 0.005322 39 H -0.000019 0.005322 0.579390 Mulliken charges: 1 1 C -0.231363 2 C 0.186464 3 C -0.183514 4 C -0.130852 5 C -0.124321 6 C -0.128503 7 C -0.163817 8 H 0.143106 9 H 0.139709 10 H 0.136253 11 H 0.134293 12 H 0.127150 13 C -0.109903 14 C -0.109903 15 C -0.231363 16 H 0.164125 17 C 0.186464 18 C -0.183514 19 C -0.130852 20 C -0.124321 21 C -0.128503 22 C -0.163817 23 H 0.143106 24 H 0.139709 25 H 0.136253 26 H 0.134293 27 H 0.127150 28 C -0.203317 29 C -0.203317 30 C 0.608659 31 O -0.447463 32 O -0.475260 33 C 0.608659 34 O -0.447463 35 H 0.181499 36 H 0.181499 37 H 0.139427 38 H 0.139427 39 H 0.164125 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067238 2 C 0.186464 3 C -0.056365 4 C 0.003441 5 C 0.011932 6 C 0.011206 7 C -0.020711 13 C 0.029524 14 C 0.029524 15 C -0.067238 17 C 0.186464 18 C -0.056365 19 C 0.003441 20 C 0.011932 21 C 0.011206 22 C -0.020711 28 C -0.021819 29 C -0.021819 30 C 0.608659 31 O -0.447463 32 O -0.475260 33 C 0.608659 34 O -0.447463 Electronic spatial extent (au): = 8558.3214 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0398 Y= -0.9343 Z= 0.0000 Tot= 5.1257 Quadrupole moment (field-independent basis, Debye-Ang): XX= -142.6566 YY= -124.9999 ZZ= -117.0691 XY= 7.8465 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.4148 YY= 3.2420 ZZ= 11.1728 XY= 7.8465 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.5077 YYY= -5.0459 ZZZ= 0.0000 XYY= 17.3903 XXY= -18.4496 XXZ= 0.0000 XZZ= -30.9846 YZZ= 8.3907 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1888.9090 YYYY= -590.3561 ZZZZ= -8030.1056 XXXY= 25.6413 XXXZ= 0.0000 YYYX= 19.9800 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -382.8779 XXZZ= -1916.0378 YYZZ= -1605.4981 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 169.4644 N-N= 1.774247487355D+03 E-N=-5.866539570295D+03 KE= 9.881065129999D+02 Symmetry A' KE= 5.316754137337D+02 Symmetry A" KE= 4.564310992663D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000687542 0.012050672 0.003741733 2 6 -0.000012244 -0.000001033 -0.000009563 3 6 -0.000001075 0.000012919 0.000000142 4 6 -0.000000525 -0.000003834 -0.000002390 5 6 -0.000001310 0.000003212 0.000001394 6 6 0.000000177 -0.000008931 0.000000309 7 6 -0.000001323 0.000007422 -0.000001747 8 1 0.000000356 -0.000003390 0.000000902 9 1 -0.000000667 -0.000003439 0.000000012 10 1 -0.000000665 0.000001715 -0.000000086 11 1 -0.000000674 0.000003638 -0.000000002 12 1 0.000000076 0.000004219 0.000000006 13 6 -0.000048284 -0.000011306 0.000027748 14 6 -0.000046425 -0.000013564 -0.000029830 15 6 -0.000414770 0.011719323 -0.004709290 16 1 0.000076000 0.000003974 -0.000048861 17 6 -0.000012837 -0.000000313 0.000008807 18 6 -0.000001031 0.000012865 -0.000001221 19 6 -0.000000688 -0.000003636 0.000002644 20 6 -0.000001210 0.000003090 -0.000001722 21 6 0.000000174 -0.000008927 0.000000403 22 6 -0.000001414 0.000007532 0.000001073 23 1 0.000000405 -0.000003449 -0.000000609 24 1 -0.000000674 -0.000003431 0.000000214 25 1 -0.000000665 0.000001715 -0.000000091 26 1 -0.000000663 0.000003626 -0.000000326 27 1 0.000000086 0.000004205 -0.000000331 28 6 0.000182875 -0.011752600 0.004674235 29 6 0.000453787 -0.012081691 -0.003719186 30 6 0.000121588 0.000011408 0.000034410 31 8 0.000040766 0.000001144 0.000010026 32 8 -0.000060387 0.000008395 -0.000002278 33 6 0.000123580 0.000008989 -0.000027296 34 8 0.000041329 0.000000459 -0.000007439 35 1 0.000054213 -0.000005757 0.000006769 36 1 0.000054521 -0.000006132 -0.000002794 37 1 0.000036416 0.000016226 -0.000005661 38 1 0.000036017 0.000016711 0.000006707 39 1 0.000072707 0.000007975 0.000053192 ------------------------------------------------------------------- Cartesian Forces: Max 0.012081691 RMS 0.002337849 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012469667 RMS 0.001162308 Search for a saddle point. Step number 1 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00950 0.01144 0.01166 0.01214 0.01214 Eigenvalues --- 0.01417 0.01674 0.01674 0.01799 0.02003 Eigenvalues --- 0.02003 0.02074 0.02074 0.02093 0.02093 Eigenvalues --- 0.02129 0.02129 0.02137 0.02137 0.02144 Eigenvalues --- 0.02150 0.02150 0.02167 0.02167 0.02170 Eigenvalues --- 0.02170 0.02250 0.02356 0.03319 0.03574 Eigenvalues --- 0.03645 0.03785 0.04158 0.04334 0.05020 Eigenvalues --- 0.06018 0.06677 0.07056 0.07334 0.08066 Eigenvalues --- 0.08261 0.09352 0.10070 0.11367 0.13880 Eigenvalues --- 0.14399 0.15906 0.15933 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17181 0.20442 Eigenvalues --- 0.21998 0.21998 0.22000 0.22000 0.22893 Eigenvalues --- 0.23465 0.23465 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.32317 0.33698 0.35084 0.35084 Eigenvalues --- 0.35196 0.35196 0.35207 0.35207 0.35223 Eigenvalues --- 0.35223 0.35243 0.35243 0.35244 0.35244 Eigenvalues --- 0.35268 0.35268 0.36145 0.36145 0.36206 Eigenvalues --- 0.36206 0.37882 0.41174 0.41174 0.41657 Eigenvalues --- 0.41734 0.41734 0.44303 0.44945 0.44945 Eigenvalues --- 0.45335 0.45359 0.45359 0.46388 0.46388 Eigenvalues --- 0.46707 0.47014 0.47014 0.48748 1.03838 Eigenvalues --- 1.03838 Eigenvectors required to have negative eigenvalues: D65 D19 D67 D21 D68 1 0.20817 0.20817 0.20520 0.20520 0.20322 D13 D66 D20 D70 D15 1 0.20322 0.20075 0.20075 0.20025 0.20025 RFO step: Lambda0=9.500176279D-03 Lambda=-6.38036028D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.04397451 RMS(Int)= 0.00106058 Iteration 2 RMS(Cart)= 0.00209131 RMS(Int)= 0.00008092 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00008092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008092 ClnCor: largest displacement from symmetrization is 1.37D-05 for atom 34. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77061 -0.00001 0.00000 -0.00002 -0.00002 2.77058 R2 2.61154 0.00033 0.00000 0.00136 0.00117 2.61272 R3 4.53982 0.01247 0.00000 0.21147 0.21158 4.75139 R4 2.05281 -0.00009 0.00000 -0.00021 -0.00021 2.05260 R5 2.66333 0.00000 0.00000 0.00000 0.00000 2.66333 R6 2.65937 0.00000 0.00000 0.00000 0.00000 2.65937 R7 2.62864 0.00000 0.00000 0.00000 0.00000 2.62864 R8 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R9 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R10 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 R11 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R12 2.05315 0.00000 0.00000 0.00000 0.00000 2.05315 R13 2.63174 0.00000 0.00000 0.00000 0.00000 2.63174 R14 2.05282 0.00000 0.00000 0.00000 0.00000 2.05282 R15 2.05242 0.00000 0.00000 0.00000 0.00000 2.05241 R16 2.66602 0.00061 0.00000 0.00270 0.00239 2.66841 R17 2.05539 0.00004 0.00000 0.00009 0.00009 2.05549 R18 2.61154 0.00033 0.00000 0.00136 0.00117 2.61272 R19 2.05539 0.00004 0.00000 0.00009 0.00009 2.05549 R20 2.05281 -0.00009 0.00000 -0.00021 -0.00021 2.05260 R21 2.77061 -0.00001 0.00000 -0.00002 -0.00002 2.77058 R22 4.53982 0.01247 0.00000 0.21147 0.21158 4.75139 R23 2.66333 0.00000 0.00000 0.00000 0.00000 2.66333 R24 2.65937 0.00000 0.00000 0.00000 0.00000 2.65937 R25 2.62864 0.00000 0.00000 0.00000 0.00000 2.62864 R26 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R27 2.64238 0.00000 0.00000 0.00000 0.00000 2.64238 R28 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 R29 2.63689 0.00000 0.00000 0.00000 0.00000 2.63689 R30 2.05315 0.00000 0.00000 0.00000 0.00000 2.05315 R31 2.63174 0.00000 0.00000 0.00000 0.00000 2.63174 R32 2.05282 0.00000 0.00000 0.00000 0.00000 2.05282 R33 2.05242 0.00000 0.00000 0.00000 0.00000 2.05241 R34 2.59603 -0.00058 0.00000 -0.00241 -0.00207 2.59396 R35 2.79749 -0.00014 0.00000 -0.00039 -0.00038 2.79711 R36 2.03855 0.00004 0.00000 0.00010 0.00010 2.03864 R37 2.79749 -0.00014 0.00000 -0.00039 -0.00038 2.79711 R38 2.03855 0.00004 0.00000 0.00010 0.00010 2.03864 R39 2.27140 -0.00001 0.00000 0.00000 0.00000 2.27139 R40 2.64489 0.00011 0.00000 0.00030 0.00027 2.64517 R41 2.64489 0.00011 0.00000 0.00030 0.00027 2.64517 R42 2.27140 -0.00001 0.00000 0.00000 0.00000 2.27139 A1 2.17065 0.00013 0.00000 -0.00006 -0.00013 2.17052 A2 1.87570 -0.00031 0.00000 -0.00161 -0.00144 1.87426 A3 2.00263 -0.00001 0.00000 -0.00004 -0.00003 2.00260 A4 1.67459 0.00020 0.00000 0.00193 0.00183 1.67641 A5 2.06429 -0.00013 0.00000 -0.00047 -0.00039 2.06390 A6 1.42080 0.00012 0.00000 0.00138 0.00132 1.42211 A7 2.13943 0.00000 0.00000 -0.00001 -0.00001 2.13942 A8 2.08222 0.00000 0.00000 0.00001 0.00001 2.08223 A9 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 A10 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A11 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A12 2.08034 0.00000 0.00000 0.00000 0.00000 2.08034 A13 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A14 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A15 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A16 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A17 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A18 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A19 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A20 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A21 2.08847 0.00000 0.00000 0.00000 0.00000 2.08847 A22 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A23 2.08201 0.00000 0.00000 0.00000 0.00000 2.08201 A24 2.08916 0.00000 0.00000 0.00000 0.00000 2.08916 A25 2.18394 0.00040 0.00000 0.00785 0.00764 2.19158 A26 2.06220 -0.00019 0.00000 -0.00353 -0.00344 2.05876 A27 2.03124 -0.00019 0.00000 -0.00354 -0.00346 2.02778 A28 2.18394 0.00040 0.00000 0.00785 0.00764 2.19158 A29 2.03124 -0.00019 0.00000 -0.00354 -0.00346 2.02778 A30 2.06220 -0.00019 0.00000 -0.00353 -0.00344 2.05876 A31 2.06429 -0.00013 0.00000 -0.00047 -0.00039 2.06390 A32 2.17065 0.00013 0.00000 -0.00006 -0.00013 2.17052 A33 1.67459 0.00020 0.00000 0.00193 0.00183 1.67641 A34 2.00263 -0.00001 0.00000 -0.00004 -0.00003 2.00260 A35 1.42080 0.00012 0.00000 0.00138 0.00132 1.42211 A36 1.87570 -0.00031 0.00000 -0.00161 -0.00144 1.87426 A37 2.13943 0.00000 0.00000 -0.00001 -0.00001 2.13942 A38 2.08222 0.00000 0.00000 0.00001 0.00001 2.08223 A39 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 A40 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A41 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 A42 2.08034 0.00000 0.00000 0.00000 0.00000 2.08034 A43 2.09929 0.00000 0.00000 0.00000 0.00000 2.09929 A44 2.08856 0.00000 0.00000 0.00000 0.00000 2.08856 A45 2.09531 0.00000 0.00000 0.00000 0.00000 2.09531 A46 2.08790 0.00000 0.00000 0.00000 0.00000 2.08790 A47 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A48 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A49 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A50 2.09800 0.00000 0.00000 0.00000 0.00000 2.09800 A51 2.08847 0.00000 0.00000 0.00000 0.00000 2.08847 A52 2.11201 0.00000 0.00000 0.00000 0.00000 2.11201 A53 2.08201 0.00000 0.00000 0.00000 0.00000 2.08201 A54 2.08916 0.00000 0.00000 0.00000 0.00000 2.08916 A55 1.91637 -0.00061 0.00000 -0.01206 -0.01172 1.90465 A56 1.65984 0.00028 0.00000 0.00250 0.00233 1.66217 A57 1.47442 0.00025 0.00000 0.00369 0.00355 1.47797 A58 1.87883 0.00015 0.00000 0.00062 0.00055 1.87938 A59 2.23639 -0.00012 0.00000 0.00077 0.00081 2.23721 A60 2.10825 0.00000 0.00000 0.00080 0.00078 2.10904 A61 1.91637 -0.00061 0.00000 -0.01206 -0.01172 1.90465 A62 1.65984 0.00028 0.00000 0.00250 0.00233 1.66217 A63 1.47442 0.00025 0.00000 0.00369 0.00355 1.47797 A64 1.87883 0.00015 0.00000 0.00062 0.00055 1.87938 A65 2.23639 -0.00012 0.00000 0.00077 0.00081 2.23721 A66 2.10825 0.00000 0.00000 0.00080 0.00078 2.10904 A67 2.28298 0.00002 0.00000 0.00006 0.00003 2.28300 A68 1.88033 -0.00012 0.00000 -0.00040 -0.00034 1.87999 A69 2.11988 0.00010 0.00000 0.00034 0.00031 2.12019 A70 1.89324 -0.00004 0.00000 0.00011 0.00012 1.89336 A71 1.88033 -0.00012 0.00000 -0.00040 -0.00034 1.87999 A72 2.28298 0.00002 0.00000 0.00006 0.00003 2.28300 A73 2.11988 0.00010 0.00000 0.00034 0.00031 2.12019 D1 -0.40685 -0.00005 0.00000 -0.00100 -0.00097 -0.40782 D2 2.73806 -0.00005 0.00000 -0.00107 -0.00105 2.73701 D3 1.51814 0.00003 0.00000 0.00021 0.00019 1.51833 D4 -1.62014 0.00003 0.00000 0.00013 0.00012 -1.62002 D5 3.06147 0.00003 0.00000 0.00104 0.00103 3.06250 D6 -0.07681 0.00002 0.00000 0.00097 0.00096 -0.07585 D7 3.08199 0.00024 0.00000 0.00974 0.00962 3.09161 D8 0.06044 0.00002 0.00000 0.00203 0.00202 0.06246 D9 1.05904 0.00043 0.00000 0.01029 0.01006 1.06910 D10 -1.96251 0.00021 0.00000 0.00257 0.00246 -1.96005 D11 -0.39694 0.00019 0.00000 0.00772 0.00762 -0.38932 D12 2.86470 -0.00003 0.00000 0.00000 0.00002 2.86472 D13 -3.10956 0.00018 0.00000 0.00450 0.00441 -3.10516 D14 1.23920 0.00004 0.00000 0.00558 0.00556 1.24476 D15 -0.86417 0.00004 0.00000 0.00476 0.00473 -0.85944 D16 -0.86004 0.00030 0.00000 0.00475 0.00459 -0.85544 D17 -2.79445 0.00016 0.00000 0.00583 0.00574 -2.78871 D18 1.38536 0.00017 0.00000 0.00501 0.00491 1.39027 D19 1.19545 0.00015 0.00000 0.00410 0.00404 1.19949 D20 -0.73896 0.00001 0.00000 0.00519 0.00518 -0.73378 D21 -2.84234 0.00001 0.00000 0.00437 0.00436 -2.83798 D22 3.12193 0.00000 0.00000 0.00002 0.00002 3.12195 D23 -0.03233 0.00000 0.00000 -0.00003 -0.00003 -0.03235 D24 -0.02294 0.00000 0.00000 0.00009 0.00009 -0.02285 D25 3.10598 0.00000 0.00000 0.00005 0.00005 3.10603 D26 -3.11963 0.00000 0.00000 -0.00003 -0.00003 -3.11966 D27 0.02216 0.00000 0.00000 0.00003 0.00003 0.02219 D28 0.02513 0.00000 0.00000 -0.00010 -0.00010 0.02503 D29 -3.11626 0.00000 0.00000 -0.00004 -0.00004 -3.11631 D30 0.00730 0.00000 0.00000 -0.00006 -0.00006 0.00723 D31 3.14117 0.00000 0.00000 -0.00003 -0.00003 3.14115 D32 -3.12173 0.00000 0.00000 -0.00002 -0.00002 -3.12174 D33 0.01215 0.00000 0.00000 0.00002 0.00002 0.01217 D34 0.00682 0.00000 0.00000 0.00003 0.00003 0.00685 D35 3.13772 0.00000 0.00000 0.00004 0.00004 3.13776 D36 -3.12703 0.00000 0.00000 0.00000 0.00000 -3.12703 D37 0.00387 0.00000 0.00000 0.00000 0.00000 0.00388 D38 -0.00468 0.00000 0.00000 -0.00004 -0.00004 -0.00472 D39 3.12904 0.00000 0.00000 0.00001 0.00001 3.12904 D40 -3.13557 0.00000 0.00000 -0.00004 -0.00004 -3.13561 D41 -0.00185 0.00000 0.00000 0.00000 0.00000 -0.00185 D42 -0.01164 0.00000 0.00000 0.00007 0.00007 -0.01156 D43 3.12976 0.00000 0.00000 0.00002 0.00002 3.12978 D44 3.13779 0.00000 0.00000 0.00003 0.00003 3.13782 D45 -0.00400 0.00000 0.00000 -0.00003 -0.00003 -0.00402 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.02346 -0.00022 0.00000 -0.00758 -0.00746 -3.03092 D48 3.02346 0.00022 0.00000 0.00758 0.00746 3.03092 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.39694 -0.00019 0.00000 -0.00772 -0.00762 0.38932 D51 -3.08199 -0.00024 0.00000 -0.00975 -0.00962 -3.09161 D52 -1.05904 -0.00043 0.00000 -0.01029 -0.01006 -1.06910 D53 -2.86470 0.00003 0.00000 0.00000 -0.00002 -2.86472 D54 -0.06044 -0.00002 0.00000 -0.00203 -0.00202 -0.06246 D55 1.96251 -0.00021 0.00000 -0.00257 -0.00246 1.96005 D56 0.40685 0.00005 0.00000 0.00100 0.00097 0.40782 D57 -2.73806 0.00005 0.00000 0.00107 0.00105 -2.73701 D58 -3.06147 -0.00003 0.00000 -0.00104 -0.00103 -3.06250 D59 0.07681 -0.00002 0.00000 -0.00097 -0.00096 0.07585 D60 -1.51814 -0.00003 0.00000 -0.00021 -0.00019 -1.51833 D61 1.62014 -0.00003 0.00000 -0.00013 -0.00012 1.62002 D62 0.86004 -0.00030 0.00000 -0.00475 -0.00459 0.85544 D63 2.79445 -0.00016 0.00000 -0.00583 -0.00574 2.78871 D64 -1.38536 -0.00017 0.00000 -0.00501 -0.00491 -1.39027 D65 -1.19545 -0.00015 0.00000 -0.00410 -0.00404 -1.19949 D66 0.73896 -0.00001 0.00000 -0.00519 -0.00518 0.73378 D67 2.84234 -0.00001 0.00000 -0.00436 -0.00436 2.83798 D68 3.10956 -0.00018 0.00000 -0.00449 -0.00441 3.10516 D69 -1.23920 -0.00004 0.00000 -0.00558 -0.00556 -1.24476 D70 0.86417 -0.00004 0.00000 -0.00476 -0.00473 0.85944 D71 -3.12193 0.00000 0.00000 -0.00002 -0.00002 -3.12195 D72 0.03233 0.00000 0.00000 0.00003 0.00003 0.03235 D73 0.02294 0.00000 0.00000 -0.00009 -0.00009 0.02285 D74 -3.10598 0.00000 0.00000 -0.00005 -0.00005 -3.10603 D75 3.11963 0.00000 0.00000 0.00003 0.00003 3.11966 D76 -0.02216 0.00000 0.00000 -0.00003 -0.00003 -0.02219 D77 -0.02513 0.00000 0.00000 0.00010 0.00010 -0.02503 D78 3.11626 0.00000 0.00000 0.00004 0.00004 3.11631 D79 -0.00730 0.00000 0.00000 0.00006 0.00006 -0.00723 D80 -3.14117 0.00000 0.00000 0.00003 0.00003 -3.14115 D81 3.12173 0.00000 0.00000 0.00002 0.00002 3.12174 D82 -0.01215 0.00000 0.00000 -0.00002 -0.00002 -0.01217 D83 -0.00682 0.00000 0.00000 -0.00003 -0.00003 -0.00685 D84 -3.13772 0.00000 0.00000 -0.00004 -0.00004 -3.13776 D85 3.12703 0.00000 0.00000 0.00000 0.00000 3.12703 D86 -0.00387 0.00000 0.00000 0.00000 0.00000 -0.00388 D87 0.00468 0.00000 0.00000 0.00004 0.00004 0.00472 D88 -3.12904 0.00000 0.00000 -0.00001 -0.00001 -3.12904 D89 3.13557 0.00000 0.00000 0.00004 0.00004 3.13561 D90 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D91 0.01164 0.00000 0.00000 -0.00007 -0.00007 0.01156 D92 -3.12976 0.00000 0.00000 -0.00002 -0.00002 -3.12978 D93 -3.13779 0.00000 0.00000 -0.00003 -0.00003 -3.13782 D94 0.00400 0.00000 0.00000 0.00003 0.00003 0.00402 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 1.78618 0.00014 0.00000 -0.00177 -0.00184 1.78434 D97 -1.72402 0.00023 0.00000 0.00486 0.00473 -1.71928 D98 -1.78618 -0.00014 0.00000 0.00177 0.00184 -1.78434 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 2.77299 0.00009 0.00000 0.00663 0.00657 2.77956 D101 1.72402 -0.00023 0.00000 -0.00486 -0.00473 1.71928 D102 -2.77299 -0.00009 0.00000 -0.00663 -0.00657 -2.77956 D103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D104 -1.87424 0.00044 0.00000 0.00993 0.00968 -1.86457 D105 1.26630 0.00038 0.00000 0.00804 0.00782 1.27413 D106 0.09207 -0.00007 0.00000 -0.00193 -0.00189 0.09017 D107 -3.05057 -0.00013 0.00000 -0.00382 -0.00375 -3.05432 D108 2.89744 -0.00002 0.00000 0.00411 0.00412 2.90156 D109 -0.24520 -0.00008 0.00000 0.00222 0.00226 -0.24293 D110 -1.26630 -0.00038 0.00000 -0.00804 -0.00782 -1.27413 D111 1.87424 -0.00044 0.00000 -0.00993 -0.00968 1.86457 D112 3.05057 0.00013 0.00000 0.00383 0.00375 3.05432 D113 -0.09207 0.00007 0.00000 0.00194 0.00189 -0.09017 D114 0.24520 0.00008 0.00000 -0.00222 -0.00226 0.24293 D115 -2.89744 0.00002 0.00000 -0.00411 -0.00412 -2.90156 D116 0.15047 -0.00013 0.00000 -0.00320 -0.00312 0.14735 D117 -2.99205 -0.00018 0.00000 -0.00487 -0.00477 -2.99681 D118 -0.15047 0.00013 0.00000 0.00320 0.00312 -0.14735 D119 2.99205 0.00018 0.00000 0.00487 0.00477 2.99681 Item Value Threshold Converged? Maximum Force 0.012470 0.000450 NO RMS Force 0.001162 0.000300 NO Maximum Displacement 0.205207 0.001800 NO RMS Displacement 0.045979 0.001200 NO Predicted change in Energy=-3.401074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004036 0.008287 0.009158 2 6 0 0.001247 0.023341 1.475200 3 6 0 1.191560 0.025400 2.229840 4 6 0 1.154052 0.063339 3.619833 5 6 0 -0.071996 0.091430 4.291571 6 6 0 -1.260024 0.072897 3.559905 7 6 0 -1.223471 0.032359 2.168317 8 1 0 -2.152388 0.007007 1.606125 9 1 0 -2.217764 0.082647 4.072450 10 1 0 -0.098508 0.117441 5.377415 11 1 0 2.083362 0.063831 4.183147 12 1 0 2.153721 -0.014834 1.726487 13 6 0 1.043016 0.447844 -0.779531 14 6 0 1.088534 0.392551 -2.189773 15 6 0 0.093330 -0.109988 -3.007442 16 1 0 -0.919207 -0.154879 -2.616858 17 6 0 0.193035 -0.209633 -4.466778 18 6 0 1.429468 -0.263599 -5.141056 19 6 0 1.481632 -0.334589 -6.529280 20 6 0 0.301455 -0.362219 -7.278701 21 6 0 -0.931261 -0.326468 -6.625844 22 6 0 -0.984487 -0.257946 -5.235891 23 1 0 -1.947736 -0.241595 -4.734419 24 1 0 -1.853985 -0.359254 -7.198180 25 1 0 0.344978 -0.421284 -8.362700 26 1 0 2.445283 -0.375812 -7.029898 27 1 0 2.357119 -0.261911 -4.575194 28 6 0 0.151858 -2.449773 -2.088840 29 6 0 0.107609 -2.396023 -0.717944 30 6 0 -1.272794 -2.727944 -0.299359 31 8 0 -1.747009 -2.878816 0.794756 32 8 0 -2.049494 -2.856729 -1.456720 33 6 0 -1.199564 -2.816901 -2.568190 34 8 0 -1.602726 -3.054083 -3.675410 35 1 0 0.928290 -2.464090 -0.021044 36 1 0 1.015532 -2.570068 -2.723988 37 1 0 2.029892 0.682289 -2.651318 38 1 0 1.953431 0.775170 -0.282410 39 1 0 -0.989433 -0.069571 -0.441099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466129 0.000000 3 C 2.522136 1.409372 0.000000 4 C 3.792252 2.435161 1.391016 0.000000 5 C 4.283759 2.818146 2.419022 1.398289 0.000000 6 C 3.766893 2.437059 2.789550 2.414838 1.395381 7 C 2.479832 1.407276 2.415824 2.785762 2.416110 8 H 2.676886 2.157672 3.401668 3.871787 3.398055 9 H 4.627792 3.416611 3.875819 3.402113 2.156945 10 H 5.370197 3.904624 3.402936 2.158918 1.086479 11 H 4.667173 3.416112 2.147603 1.086711 2.158259 12 H 2.757837 2.167429 1.086618 2.142478 3.397759 13 C 1.382591 2.519781 3.042505 4.417531 5.204455 14 C 2.485290 3.840643 4.436034 5.819295 6.591306 15 C 3.020487 4.485569 5.352902 6.713862 7.303662 16 H 2.785700 4.198088 5.289454 6.575891 6.964541 17 C 4.485569 5.949636 6.774732 8.148089 8.767529 18 C 5.352902 6.774732 7.380395 8.771312 9.557975 19 C 6.713862 8.148089 8.771312 10.162192 10.940112 20 C 7.303662 8.767529 9.557975 10.940112 11.585182 21 C 6.707835 8.162037 9.113359 10.463000 10.959148 22 C 5.342538 6.788928 7.781556 9.115943 9.577434 23 H 5.132439 6.513685 7.643779 8.916703 9.224847 24 H 7.450042 8.877826 9.915184 11.236382 11.635849 25 H 8.390134 9.853939 10.635701 12.019590 12.671516 26 H 7.462909 8.858292 9.352836 10.736709 11.607354 27 H 5.163753 6.499136 6.910106 8.289247 9.200270 28 C 3.235423 4.340663 5.085121 6.317363 6.871496 29 C 2.514329 3.267187 3.965812 5.095077 5.595973 30 C 3.031813 3.513091 4.477811 5.388962 5.519731 31 O 3.462728 3.455708 4.373685 5.005346 4.884234 32 O 3.813269 4.593093 5.692260 6.675395 6.756108 33 C 4.006707 5.085069 6.067721 7.219898 7.535656 34 O 5.050739 6.210640 7.222412 8.398733 8.701159 35 H 2.642498 3.047207 3.366505 4.437889 5.111742 36 H 3.893267 5.038624 5.595342 6.870087 7.581844 37 H 3.416032 4.645187 4.996000 6.362196 7.278101 38 H 2.122451 2.732300 2.730202 4.046383 5.048877 39 H 1.086187 2.159232 3.449589 4.593840 4.823461 6 7 8 9 10 6 C 0.000000 7 C 1.392658 0.000000 8 H 2.148933 1.086090 0.000000 9 H 1.086307 2.148690 2.468351 0.000000 10 H 2.157416 3.401630 4.295724 2.489054 0.000000 11 H 3.400991 3.872424 4.958412 4.302591 2.487912 12 H 3.875922 3.406298 4.307846 4.962150 4.291773 13 C 4.926995 3.741577 4.012019 5.857284 6.270584 14 C 6.219059 4.946519 5.006102 7.088235 7.664665 15 C 6.707835 5.342538 5.132439 7.450042 8.390134 16 H 6.190351 4.798493 4.402332 6.818322 8.040902 17 C 8.162037 6.788928 6.513685 8.877826 9.853939 18 C 9.113359 7.781556 7.643779 9.915184 10.635701 19 C 10.463000 9.115943 8.916703 11.236382 12.019590 20 C 10.959148 9.577434 9.224847 11.635849 12.671516 21 C 10.198875 8.806328 8.328725 10.783133 12.040297 22 C 8.806328 7.413750 6.946033 9.395860 10.656835 23 H 8.328725 6.946033 6.348715 8.816971 10.285802 24 H 10.783133 9.395860 8.816971 11.285155 12.706476 25 H 12.040297 10.656835 10.285802 12.706476 13.757822 26 H 11.228293 9.911283 9.791119 12.050573 12.674999 27 H 8.909301 7.640822 7.656152 9.789280 10.258091 28 C 6.345517 5.116238 4.999808 7.070343 7.899255 29 C 5.125034 3.999914 4.035273 5.873588 6.596467 30 C 4.768521 3.702855 3.447391 5.282528 6.457626 31 O 4.073795 3.261243 3.024999 4.442426 5.718030 32 O 5.862807 4.708508 4.194352 6.264181 7.704378 33 C 6.775554 5.527509 5.129057 7.317254 8.541389 34 O 7.889565 6.619600 6.129193 8.381329 9.709525 35 H 4.903898 3.956721 4.271367 5.756754 6.071407 36 H 7.186845 5.976656 5.952051 7.980142 8.607934 37 H 7.055083 5.851125 6.006104 7.975663 8.325244 38 H 5.057951 4.080507 4.584145 6.069865 6.056128 39 H 4.012674 2.621873 2.355728 4.680181 5.889298 11 12 13 14 15 11 H 0.000000 12 H 2.458927 0.000000 13 C 5.085072 2.779903 0.000000 14 C 6.458471 4.078930 1.412059 0.000000 15 C 7.462909 5.163753 2.485290 1.382591 0.000000 16 H 7.436621 5.322325 2.754880 2.124407 1.086187 17 C 8.858292 6.499136 3.840643 2.519781 1.466129 18 C 9.352836 6.910106 4.436034 3.042505 2.522136 19 C 10.736709 8.289247 5.819295 4.417531 3.792252 20 C 11.607354 9.200270 6.591306 5.204455 4.283759 21 C 11.228293 8.909301 6.219059 4.926995 3.766893 22 C 9.911283 7.640822 4.946519 3.741577 2.479832 23 H 9.791119 7.656152 5.006102 4.012019 2.676886 24 H 12.050573 9.789280 7.088235 5.857284 4.627792 25 H 12.674999 10.258091 7.664665 6.270584 5.370197 26 H 11.227496 8.768671 6.458471 5.085072 4.667173 27 H 8.768671 6.309801 4.078930 2.779903 2.757837 28 C 7.027570 4.949051 3.302217 2.994387 2.514329 29 C 5.828822 3.978928 2.994387 3.302217 3.235423 30 C 6.257049 4.817263 3.959693 4.345920 4.006707 31 O 5.900178 4.928104 4.618364 5.258285 5.050739 32 O 7.577485 5.989674 4.576287 4.576287 3.813269 33 C 8.040944 6.127018 4.345920 3.959693 3.031813 34 O 9.223099 7.247649 5.258285 4.618364 3.462728 35 H 5.039822 3.248754 3.011283 3.590190 3.893267 36 H 7.469016 5.256560 3.590190 3.011283 2.642498 37 H 6.862599 4.434691 2.128961 1.087716 2.122451 38 H 4.523725 2.167923 1.087716 2.128961 3.416032 39 H 5.553695 3.818487 2.124407 2.754880 2.785700 16 17 18 19 20 16 H 0.000000 17 C 2.159232 0.000000 18 C 3.449589 1.409372 0.000000 19 C 4.593840 2.435161 1.391016 0.000000 20 C 4.823461 2.818146 2.419022 1.398289 0.000000 21 C 4.012674 2.437059 2.789550 2.414838 1.395381 22 C 2.621873 1.407276 2.415824 2.785762 2.416110 23 H 2.355728 2.157672 3.401668 3.871787 3.398055 24 H 4.680181 3.416611 3.875819 3.402113 2.156945 25 H 5.889298 3.904624 3.402936 2.158918 1.086479 26 H 5.553695 3.416112 2.147603 1.086711 2.158259 27 H 3.818487 2.167429 1.086618 2.142478 3.397759 28 C 2.586991 3.267187 3.965812 5.095077 5.595973 29 C 3.111744 4.340663 5.085121 6.317363 6.871496 30 C 3.480875 5.085069 6.067721 7.219898 7.535656 31 O 4.443445 6.210640 7.222412 8.398733 8.701159 32 O 3.150153 4.593093 5.692260 6.675395 6.756108 33 C 2.677186 3.513091 4.477811 5.388962 5.519731 34 O 3.161189 3.455708 4.373685 5.005346 4.884234 35 H 3.934965 5.038624 5.595342 6.870087 7.581844 36 H 3.096422 3.047207 3.366505 4.437889 5.111742 37 H 3.065815 2.732300 2.730202 4.046383 5.048877 38 H 3.816633 4.645187 4.996000 6.362196 7.278101 39 H 2.178563 4.198088 5.289454 6.575891 6.964541 21 22 23 24 25 21 C 0.000000 22 C 1.392658 0.000000 23 H 2.148933 1.086090 0.000000 24 H 1.086307 2.148690 2.468351 0.000000 25 H 2.157416 3.401630 4.295724 2.489054 0.000000 26 H 3.400991 3.872424 4.958412 4.302591 2.487912 27 H 3.875922 3.406298 4.307846 4.962150 4.291773 28 C 5.125034 3.999914 4.035273 5.873588 6.596467 29 C 6.345517 5.116238 4.999808 7.070343 7.899255 30 C 6.775554 5.527509 5.129057 7.317254 8.541389 31 O 7.889565 6.619600 6.129193 8.381329 9.709525 32 O 5.862807 4.708508 4.194352 6.264181 7.704378 33 C 4.768521 3.702855 3.447391 5.282528 6.457626 34 O 4.073795 3.261243 3.024999 4.442426 5.718030 35 H 7.186845 5.976656 5.952051 7.980142 8.607934 36 H 4.903898 3.956721 4.271367 5.756754 6.071407 37 H 5.057951 4.080507 4.584145 6.069865 6.056128 38 H 7.055083 5.851125 6.006104 7.975663 8.325244 39 H 6.190351 4.798493 4.402332 6.818322 8.040902 26 27 28 29 30 26 H 0.000000 27 H 2.458927 0.000000 28 C 5.828822 3.978928 0.000000 29 C 7.027570 4.949051 1.372663 0.000000 30 C 8.040944 6.127018 2.304182 1.480169 0.000000 31 O 9.223099 7.247649 3.479210 2.441508 1.201970 32 O 7.577485 5.989674 2.326185 2.326185 1.399762 33 C 6.257049 4.817263 1.480169 2.304182 2.271755 34 O 5.900178 4.928104 2.441508 3.479210 3.407776 35 H 7.469016 5.256560 2.208808 1.078804 2.234245 36 H 5.039822 3.248754 1.078804 2.208808 3.337692 37 H 4.523725 2.167923 3.695025 4.112069 5.298031 38 H 6.862599 4.434691 4.112069 3.695025 4.762418 39 H 7.436621 5.322325 3.111744 2.586991 2.677186 31 32 33 34 35 31 O 0.000000 32 O 2.271813 0.000000 33 C 3.407776 1.399762 0.000000 34 O 4.475927 2.271813 1.201970 0.000000 35 H 2.827499 3.329043 3.337692 4.484253 0.000000 36 H 4.484253 3.329043 2.234245 2.827499 2.706427 37 H 6.230720 5.531103 4.762418 5.310852 4.246360 38 H 5.310852 5.531103 5.298031 6.230720 3.407643 39 H 3.161189 3.150153 3.480875 4.443445 3.096422 36 37 38 39 36 H 0.000000 37 H 3.407643 0.000000 38 H 4.246360 2.371961 0.000000 39 H 3.934965 3.816633 3.065815 0.000000 Stoichiometry C20H16O3 Framework group CS[SG(O),X(C20H16O2)] Deg. of freedom 56 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783294 0.378210 -1.510244 2 6 0 -0.786226 0.310778 -2.974818 3 6 0 -1.568435 -0.618045 -3.690197 4 6 0 -1.560871 -0.634488 -5.081096 5 6 0 -0.766132 0.269601 -5.792591 6 6 0 0.027114 1.184691 -5.099438 7 6 0 0.022118 1.200214 -3.706875 8 1 0 0.650586 1.908058 -3.174357 9 1 0 0.656984 1.883494 -5.642577 10 1 0 -0.759345 0.252273 -6.878911 11 1 0 -2.170935 -1.359087 -5.613748 12 1 0 -2.178279 -1.340739 -3.154901 13 6 0 -1.811573 -0.077244 -0.706030 14 6 0 -1.811573 -0.077244 0.706030 15 6 0 -0.783294 0.378210 1.510244 16 1 0 -0.077190 1.088147 1.089281 17 6 0 -0.786226 0.310778 2.974818 18 6 0 -1.568435 -0.618045 3.690197 19 6 0 -1.560871 -0.634488 5.081096 20 6 0 -0.766132 0.269601 5.792591 21 6 0 0.027114 1.184691 5.099438 22 6 0 0.022118 1.200214 3.706875 23 1 0 0.650586 1.908058 3.174357 24 1 0 0.656984 1.883494 5.642577 25 1 0 -0.759345 0.252273 6.878911 26 1 0 -2.170935 -1.359087 5.613748 27 1 0 -2.178279 -1.340739 3.154901 28 6 0 0.941143 -1.255600 0.686331 29 6 0 0.941143 -1.255600 -0.686331 30 6 0 2.106001 -0.460670 -1.135877 31 8 0 2.541501 -0.259482 -2.237963 32 8 0 2.706656 0.094603 0.000000 33 6 0 2.106001 -0.460670 1.135877 34 8 0 2.541501 -0.259482 2.237963 35 1 0 0.455405 -1.950687 -1.353214 36 1 0 0.455405 -1.950687 1.353214 37 1 0 -2.654928 -0.568698 1.185980 38 1 0 -2.654928 -0.568698 -1.185980 39 1 0 -0.077190 1.088147 -1.089281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5614085 0.1391591 0.1206821 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A' symmetry. There are 185 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 185 symmetry adapted basis functions of A" symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1761.1310722372 Hartrees. NAtoms= 39 NActive= 39 NUniq= 20 SFac= 3.80D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 3.22D-04 NBF= 192 185 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 192 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/246451/Gau-16931.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.000000 0.000000 -0.014889 Ang= -1.71 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') (A') (A') (A') (A") (A") (A') (A") (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -997.383957833 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002930816 0.015976464 0.002798356 2 6 0.000216756 -0.000780274 -0.001283080 3 6 0.000242820 0.000049625 0.000459948 4 6 0.000002054 0.000080125 -0.000193973 5 6 -0.000014538 0.000035446 0.000180156 6 6 -0.000081224 -0.000044807 -0.000092782 7 6 -0.000082482 -0.000461454 0.000188578 8 1 -0.000152503 -0.000108686 -0.000151690 9 1 -0.000009872 0.000009402 0.000027818 10 1 -0.000010938 -0.000022549 0.000001708 11 1 0.000001159 -0.000003602 0.000019342 12 1 -0.000108381 -0.000099792 -0.000024295 13 6 -0.003858506 -0.003686862 0.006848825 14 6 -0.003418816 -0.004220975 -0.006773662 15 6 0.003145237 0.015715996 -0.003844844 16 1 0.000018200 -0.003024065 0.000914488 17 6 0.000131721 -0.000676978 0.001351464 18 6 0.000272055 0.000014111 -0.000445829 19 6 -0.000010237 0.000095056 0.000186840 20 6 -0.000002818 0.000021209 -0.000182938 21 6 -0.000087142 -0.000037618 0.000090580 22 6 -0.000071333 -0.000474997 -0.000156826 23 1 -0.000162228 -0.000096873 0.000149592 24 1 -0.000008037 0.000007172 -0.000029046 25 1 -0.000010862 -0.000022641 -0.000000640 26 1 0.000002393 -0.000005101 -0.000018886 27 1 -0.000109972 -0.000097860 0.000024997 28 6 0.000391370 -0.012001765 0.011304640 29 6 0.001088135 -0.012848160 -0.010282566 30 6 -0.001587892 0.002945468 -0.000099634 31 8 0.000668889 0.000107827 -0.000115286 32 8 0.000393818 -0.001052520 0.000053979 33 6 -0.001583571 0.002940219 -0.000233498 34 8 0.000660348 0.000118202 0.000149327 35 1 0.000341336 0.002595070 0.000505629 36 1 0.000379734 0.002548426 -0.000684022 37 1 0.000207943 -0.000203460 0.000002497 38 1 0.000207158 -0.000202506 0.000026818 39 1 0.000069410 -0.003086272 -0.000672085 ------------------------------------------------------------------- Cartesian Forces: Max 0.015976464 RMS 0.003337277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007970862 RMS 0.001142702 Search for a saddle point. Step number 2 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00187 0.00950 0.01150 0.01166 0.01214 Eigenvalues --- 0.01260 0.01446 0.01674 0.01684 0.01816 Eigenvalues --- 0.02003 0.02005 0.02074 0.02074 0.02093 Eigenvalues --- 0.02094 0.02129 0.02129 0.02137 0.02137 Eigenvalues --- 0.02144 0.02150 0.02150 0.02167 0.02167 Eigenvalues --- 0.02170 0.02170 0.02252 0.02356 0.03319 Eigenvalues --- 0.03574 0.03758 0.04158 0.04665 0.05020 Eigenvalues --- 0.06116 0.06676 0.07040 0.07334 0.08066 Eigenvalues --- 0.08273 0.09371 0.10069 0.11349 0.13880 Eigenvalues --- 0.14399 0.15905 0.15932 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17167 0.20440 Eigenvalues --- 0.21998 0.21998 0.22000 0.22000 0.22884 Eigenvalues --- 0.23465 0.23465 0.24984 0.25000 0.25000 Eigenvalues --- 0.25000 0.32316 0.33680 0.35083 0.35084 Eigenvalues --- 0.35196 0.35196 0.35206 0.35207 0.35223 Eigenvalues --- 0.35223 0.35241 0.35243 0.35243 0.35244 Eigenvalues --- 0.35268 0.35268 0.36142 0.36145 0.36195 Eigenvalues --- 0.36206 0.37686 0.41173 0.41174 0.41623 Eigenvalues --- 0.41734 0.41734 0.44303 0.44945 0.44945 Eigenvalues --- 0.45333 0.45357 0.45359 0.46388 0.46388 Eigenvalues --- 0.46641 0.47014 0.47014 0.48145 1.03836 Eigenvalues --- 1.03838 Eigenvectors required to have negative eigenvalues: R3 R22 D50 D11 D57 1 -0.54449 -0.54449 0.16249 -0.16249 0.15657 D2 D100 D102 D56 D1 1 -0.15657 -0.14687 0.14687 0.12348 -0.12348 RFO step: Lambda0=1.429374443D-02 Lambda=-1.02834110D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.03839686 RMS(Int)= 0.00078026 Iteration 2 RMS(Cart)= 0.00141864 RMS(Int)= 0.00017305 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00017305 ClnCor: largest displacement from symmetrization is 2.59D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77058 -0.00088 0.00000 0.00200 0.00200 2.77258 R2 2.61272 -0.00486 0.00000 0.00825 0.00813 2.62085 R3 4.75139 0.00797 0.00000 -0.20473 -0.20467 4.54673 R4 2.05260 0.00044 0.00000 -0.00106 -0.00106 2.05153 R5 2.66333 0.00026 0.00000 -0.00047 -0.00047 2.66286 R6 2.65937 0.00024 0.00000 -0.00044 -0.00043 2.65893 R7 2.62864 -0.00004 0.00000 0.00007 0.00007 2.62871 R8 2.05341 -0.00008 0.00000 0.00019 0.00019 2.05360 R9 2.64238 0.00013 0.00000 -0.00024 -0.00024 2.64214 R10 2.05359 0.00001 0.00000 -0.00003 -0.00003 2.05356 R11 2.63689 0.00008 0.00000 -0.00014 -0.00014 2.63675 R12 2.05315 0.00000 0.00000 0.00000 0.00000 2.05314 R13 2.63174 -0.00001 0.00000 0.00002 0.00002 2.63176 R14 2.05282 0.00002 0.00000 -0.00005 -0.00005 2.05277 R15 2.05241 0.00021 0.00000 -0.00049 -0.00049 2.05192 R16 2.66841 0.00526 0.00000 -0.00952 -0.00972 2.65869 R17 2.05549 0.00013 0.00000 -0.00028 -0.00028 2.05521 R18 2.61272 -0.00486 0.00000 0.00825 0.00813 2.62085 R19 2.05549 0.00013 0.00000 -0.00028 -0.00028 2.05521 R20 2.05260 0.00044 0.00000 -0.00106 -0.00106 2.05153 R21 2.77058 -0.00088 0.00000 0.00200 0.00200 2.77258 R22 4.75139 0.00797 0.00000 -0.20473 -0.20467 4.54673 R23 2.66333 0.00026 0.00000 -0.00047 -0.00047 2.66286 R24 2.65937 0.00024 0.00000 -0.00044 -0.00043 2.65893 R25 2.62864 -0.00004 0.00000 0.00007 0.00007 2.62871 R26 2.05341 -0.00008 0.00000 0.00019 0.00019 2.05360 R27 2.64238 0.00013 0.00000 -0.00024 -0.00024 2.64214 R28 2.05359 0.00001 0.00000 -0.00003 -0.00003 2.05356 R29 2.63689 0.00008 0.00000 -0.00014 -0.00014 2.63675 R30 2.05315 0.00000 0.00000 0.00000 0.00000 2.05314 R31 2.63174 -0.00001 0.00000 0.00002 0.00002 2.63176 R32 2.05282 0.00002 0.00000 -0.00005 -0.00005 2.05277 R33 2.05241 0.00021 0.00000 -0.00049 -0.00049 2.05192 R34 2.59396 -0.00648 0.00000 0.01086 0.01129 2.60524 R35 2.79711 0.00025 0.00000 -0.00034 -0.00027 2.79685 R36 2.03864 0.00042 0.00000 -0.00093 -0.00093 2.03771 R37 2.79711 0.00025 0.00000 -0.00034 -0.00027 2.79685 R38 2.03864 0.00042 0.00000 -0.00093 -0.00093 2.03771 R39 2.27139 -0.00038 0.00000 0.00029 0.00029 2.27168 R40 2.64517 -0.00058 0.00000 0.00044 0.00025 2.64542 R41 2.64517 -0.00058 0.00000 0.00044 0.00025 2.64542 R42 2.27139 -0.00038 0.00000 0.00029 0.00029 2.27168 A1 2.17052 0.00099 0.00000 -0.00614 -0.00657 2.16395 A2 1.87426 -0.00012 0.00000 0.01097 0.01109 1.88534 A3 2.00260 -0.00014 0.00000 -0.00265 -0.00327 1.99933 A4 1.67641 -0.00094 0.00000 0.01492 0.01495 1.69136 A5 2.06390 -0.00023 0.00000 -0.00911 -0.00984 2.05406 A6 1.42211 -0.00103 0.00000 0.02938 0.02947 1.45158 A7 2.13942 0.00065 0.00000 -0.00220 -0.00225 2.13717 A8 2.08223 -0.00055 0.00000 0.00186 0.00181 2.08404 A9 2.06154 -0.00010 0.00000 0.00039 0.00034 2.06188 A10 2.10868 -0.00002 0.00000 0.00012 0.00012 2.10880 A11 2.09410 -0.00006 0.00000 0.00035 0.00035 2.09446 A12 2.08034 0.00009 0.00000 -0.00048 -0.00048 2.07986 A13 2.09929 0.00008 0.00000 -0.00027 -0.00027 2.09902 A14 2.08856 -0.00002 0.00000 0.00006 0.00006 2.08862 A15 2.09531 -0.00006 0.00000 0.00023 0.00024 2.09554 A16 2.08790 -0.00003 0.00000 0.00016 0.00015 2.08805 A17 2.09670 0.00002 0.00000 -0.00011 -0.00011 2.09659 A18 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A19 2.09669 -0.00001 0.00000 0.00007 0.00007 2.09675 A20 2.09800 -0.00002 0.00000 0.00009 0.00009 2.09809 A21 2.08847 0.00002 0.00000 -0.00015 -0.00015 2.08832 A22 2.11201 0.00007 0.00000 -0.00022 -0.00022 2.11179 A23 2.08201 -0.00009 0.00000 0.00042 0.00041 2.08243 A24 2.08916 0.00002 0.00000 -0.00019 -0.00020 2.08897 A25 2.19158 0.00062 0.00000 -0.00490 -0.00538 2.18620 A26 2.05876 -0.00029 0.00000 0.00155 0.00172 2.06049 A27 2.02778 -0.00032 0.00000 0.00175 0.00192 2.02970 A28 2.19158 0.00062 0.00000 -0.00490 -0.00538 2.18620 A29 2.02778 -0.00032 0.00000 0.00175 0.00192 2.02970 A30 2.05876 -0.00029 0.00000 0.00155 0.00172 2.06049 A31 2.06390 -0.00023 0.00000 -0.00911 -0.00984 2.05406 A32 2.17052 0.00099 0.00000 -0.00614 -0.00657 2.16395 A33 1.67641 -0.00094 0.00000 0.01492 0.01495 1.69136 A34 2.00260 -0.00014 0.00000 -0.00265 -0.00327 1.99933 A35 1.42211 -0.00103 0.00000 0.02938 0.02947 1.45158 A36 1.87426 -0.00012 0.00000 0.01097 0.01109 1.88534 A37 2.13942 0.00065 0.00000 -0.00220 -0.00225 2.13717 A38 2.08223 -0.00055 0.00000 0.00186 0.00181 2.08404 A39 2.06154 -0.00010 0.00000 0.00039 0.00034 2.06188 A40 2.10868 -0.00002 0.00000 0.00012 0.00012 2.10880 A41 2.09410 -0.00006 0.00000 0.00035 0.00035 2.09446 A42 2.08034 0.00009 0.00000 -0.00048 -0.00048 2.07986 A43 2.09929 0.00008 0.00000 -0.00027 -0.00027 2.09902 A44 2.08856 -0.00002 0.00000 0.00006 0.00006 2.08862 A45 2.09531 -0.00006 0.00000 0.00023 0.00024 2.09554 A46 2.08790 -0.00003 0.00000 0.00016 0.00015 2.08805 A47 2.09670 0.00002 0.00000 -0.00011 -0.00011 2.09659 A48 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A49 2.09669 -0.00001 0.00000 0.00007 0.00007 2.09675 A50 2.09800 -0.00002 0.00000 0.00009 0.00009 2.09809 A51 2.08847 0.00002 0.00000 -0.00015 -0.00015 2.08832 A52 2.11201 0.00007 0.00000 -0.00022 -0.00022 2.11179 A53 2.08201 -0.00009 0.00000 0.00042 0.00041 2.08243 A54 2.08916 0.00002 0.00000 -0.00019 -0.00020 2.08897 A55 1.90465 0.00039 0.00000 0.01142 0.01162 1.91627 A56 1.66217 -0.00160 0.00000 0.01972 0.01965 1.68182 A57 1.47797 -0.00041 0.00000 0.02034 0.02044 1.49841 A58 1.87938 0.00066 0.00000 -0.00231 -0.00268 1.87670 A59 2.23721 -0.00010 0.00000 -0.00746 -0.00806 2.22915 A60 2.10904 -0.00003 0.00000 -0.00939 -0.01005 2.09899 A61 1.90465 0.00039 0.00000 0.01142 0.01162 1.91627 A62 1.66217 -0.00160 0.00000 0.01972 0.01965 1.68182 A63 1.47797 -0.00041 0.00000 0.02034 0.02044 1.49841 A64 1.87938 0.00066 0.00000 -0.00231 -0.00268 1.87670 A65 2.23721 -0.00010 0.00000 -0.00746 -0.00806 2.22915 A66 2.10904 -0.00003 0.00000 -0.00939 -0.01005 2.09899 A67 2.28300 -0.00064 0.00000 0.00340 0.00323 2.28623 A68 1.87999 0.00000 0.00000 -0.00262 -0.00315 1.87684 A69 2.12019 0.00064 0.00000 -0.00089 -0.00105 2.11914 A70 1.89336 -0.00120 0.00000 -0.00154 -0.00233 1.89103 A71 1.87999 0.00000 0.00000 -0.00262 -0.00315 1.87684 A72 2.28300 -0.00064 0.00000 0.00340 0.00323 2.28623 A73 2.12019 0.00064 0.00000 -0.00089 -0.00105 2.11914 D1 -0.40782 0.00109 0.00000 -0.06544 -0.06540 -0.47322 D2 2.73701 0.00125 0.00000 -0.08412 -0.08408 2.65293 D3 1.51833 0.00031 0.00000 -0.03969 -0.03974 1.47859 D4 -1.62002 0.00047 0.00000 -0.05837 -0.05841 -1.67843 D5 3.06250 -0.00096 0.00000 -0.00199 -0.00198 3.06052 D6 -0.07585 -0.00080 0.00000 -0.02067 -0.02066 -0.09651 D7 3.09161 -0.00049 0.00000 -0.00222 -0.00235 3.08926 D8 0.06246 -0.00066 0.00000 0.01533 0.01523 0.07770 D9 1.06910 -0.00002 0.00000 -0.02573 -0.02585 1.04325 D10 -1.96005 -0.00019 0.00000 -0.00818 -0.00826 -1.96831 D11 -0.38932 0.00165 0.00000 -0.06659 -0.06645 -0.45577 D12 2.86472 0.00148 0.00000 -0.04903 -0.04886 2.81586 D13 -3.10516 -0.00023 0.00000 0.00298 0.00302 -3.10214 D14 1.24476 -0.00039 0.00000 -0.00514 -0.00510 1.23966 D15 -0.85944 -0.00043 0.00000 0.00432 0.00431 -0.85513 D16 -0.85544 0.00037 0.00000 0.00765 0.00764 -0.84781 D17 -2.78871 0.00021 0.00000 -0.00047 -0.00048 -2.78920 D18 1.39027 0.00018 0.00000 0.00900 0.00893 1.39920 D19 1.19949 0.00020 0.00000 -0.00206 -0.00199 1.19750 D20 -0.73378 0.00004 0.00000 -0.01018 -0.01011 -0.74389 D21 -2.83798 0.00001 0.00000 -0.00071 -0.00069 -2.83867 D22 3.12195 0.00004 0.00000 -0.00620 -0.00618 3.11577 D23 -0.03235 0.00004 0.00000 -0.00605 -0.00603 -0.03839 D24 -0.02285 -0.00012 0.00000 0.01227 0.01227 -0.01057 D25 3.10603 -0.00012 0.00000 0.01242 0.01242 3.11845 D26 -3.11966 -0.00006 0.00000 0.00719 0.00721 -3.11244 D27 0.02219 -0.00003 0.00000 0.00571 0.00572 0.02791 D28 0.02503 0.00010 0.00000 -0.01065 -0.01065 0.01438 D29 -3.11631 0.00012 0.00000 -0.01213 -0.01214 -3.12845 D30 0.00723 0.00006 0.00000 -0.00603 -0.00603 0.00121 D31 3.14115 0.00002 0.00000 -0.00249 -0.00249 3.13866 D32 -3.12174 0.00007 0.00000 -0.00619 -0.00618 -3.12792 D33 0.01217 0.00003 0.00000 -0.00264 -0.00264 0.00953 D34 0.00685 0.00002 0.00000 -0.00217 -0.00217 0.00468 D35 3.13776 -0.00003 0.00000 0.00267 0.00266 3.14042 D36 -3.12703 0.00006 0.00000 -0.00573 -0.00573 -3.13276 D37 0.00388 0.00001 0.00000 -0.00089 -0.00089 0.00299 D38 -0.00472 -0.00004 0.00000 0.00381 0.00380 -0.00092 D39 3.12904 -0.00004 0.00000 0.00446 0.00446 3.13350 D40 -3.13561 0.00001 0.00000 -0.00104 -0.00104 -3.13665 D41 -0.00185 0.00001 0.00000 -0.00038 -0.00038 -0.00223 D42 -0.01156 -0.00002 0.00000 0.00275 0.00276 -0.00881 D43 3.12978 -0.00004 0.00000 0.00424 0.00425 3.13403 D44 3.13782 -0.00002 0.00000 0.00210 0.00210 3.13992 D45 -0.00402 -0.00004 0.00000 0.00359 0.00359 -0.00043 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.03092 -0.00017 0.00000 0.01728 0.01731 -3.01361 D48 3.03092 0.00017 0.00000 -0.01728 -0.01731 3.01361 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.38932 -0.00165 0.00000 0.06659 0.06645 0.45577 D51 -3.09161 0.00049 0.00000 0.00222 0.00235 -3.08926 D52 -1.06910 0.00002 0.00000 0.02573 0.02585 -1.04325 D53 -2.86472 -0.00148 0.00000 0.04903 0.04886 -2.81586 D54 -0.06246 0.00066 0.00000 -0.01533 -0.01523 -0.07770 D55 1.96005 0.00019 0.00000 0.00818 0.00826 1.96831 D56 0.40782 -0.00109 0.00000 0.06544 0.06540 0.47322 D57 -2.73701 -0.00125 0.00000 0.08412 0.08408 -2.65293 D58 -3.06250 0.00096 0.00000 0.00199 0.00198 -3.06052 D59 0.07585 0.00080 0.00000 0.02067 0.02066 0.09651 D60 -1.51833 -0.00031 0.00000 0.03969 0.03974 -1.47859 D61 1.62002 -0.00047 0.00000 0.05837 0.05841 1.67843 D62 0.85544 -0.00037 0.00000 -0.00765 -0.00764 0.84781 D63 2.78871 -0.00021 0.00000 0.00047 0.00048 2.78920 D64 -1.39027 -0.00018 0.00000 -0.00900 -0.00893 -1.39920 D65 -1.19949 -0.00020 0.00000 0.00206 0.00199 -1.19750 D66 0.73378 -0.00004 0.00000 0.01018 0.01011 0.74389 D67 2.83798 -0.00001 0.00000 0.00071 0.00069 2.83867 D68 3.10516 0.00023 0.00000 -0.00298 -0.00302 3.10214 D69 -1.24476 0.00039 0.00000 0.00514 0.00510 -1.23966 D70 0.85944 0.00043 0.00000 -0.00432 -0.00431 0.85513 D71 -3.12195 -0.00004 0.00000 0.00620 0.00618 -3.11577 D72 0.03235 -0.00004 0.00000 0.00605 0.00603 0.03839 D73 0.02285 0.00012 0.00000 -0.01227 -0.01227 0.01057 D74 -3.10603 0.00012 0.00000 -0.01242 -0.01242 -3.11845 D75 3.11966 0.00006 0.00000 -0.00719 -0.00721 3.11244 D76 -0.02219 0.00003 0.00000 -0.00571 -0.00572 -0.02791 D77 -0.02503 -0.00010 0.00000 0.01065 0.01065 -0.01438 D78 3.11631 -0.00012 0.00000 0.01213 0.01214 3.12845 D79 -0.00723 -0.00006 0.00000 0.00603 0.00603 -0.00121 D80 -3.14115 -0.00002 0.00000 0.00249 0.00249 -3.13866 D81 3.12174 -0.00007 0.00000 0.00619 0.00618 3.12792 D82 -0.01217 -0.00003 0.00000 0.00264 0.00264 -0.00953 D83 -0.00685 -0.00002 0.00000 0.00217 0.00217 -0.00468 D84 -3.13776 0.00003 0.00000 -0.00267 -0.00266 -3.14042 D85 3.12703 -0.00006 0.00000 0.00573 0.00573 3.13276 D86 -0.00388 -0.00001 0.00000 0.00089 0.00089 -0.00299 D87 0.00472 0.00004 0.00000 -0.00381 -0.00380 0.00092 D88 -3.12904 0.00004 0.00000 -0.00446 -0.00446 -3.13350 D89 3.13561 -0.00001 0.00000 0.00104 0.00104 3.13665 D90 0.00185 -0.00001 0.00000 0.00038 0.00038 0.00223 D91 0.01156 0.00002 0.00000 -0.00275 -0.00276 0.00881 D92 -3.12978 0.00004 0.00000 -0.00424 -0.00425 -3.13403 D93 -3.13782 0.00002 0.00000 -0.00210 -0.00210 -3.13992 D94 0.00402 0.00004 0.00000 -0.00359 -0.00359 0.00043 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 1.78434 -0.00137 0.00000 0.02593 0.02588 1.81022 D97 -1.71928 0.00027 0.00000 -0.03376 -0.03372 -1.75300 D98 -1.78434 0.00137 0.00000 -0.02593 -0.02588 -1.81022 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 2.77956 0.00163 0.00000 -0.05969 -0.05960 2.71996 D101 1.71928 -0.00027 0.00000 0.03376 0.03372 1.75300 D102 -2.77956 -0.00163 0.00000 0.05969 0.05960 -2.71996 D103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D104 -1.86457 -0.00035 0.00000 0.02116 0.02090 -1.84367 D105 1.27413 -0.00023 0.00000 -0.02420 -0.02442 1.24970 D106 0.09017 -0.00038 0.00000 0.04041 0.04034 0.13052 D107 -3.05432 -0.00027 0.00000 -0.00495 -0.00498 -3.05930 D108 2.90156 0.00107 0.00000 -0.01371 -0.01362 2.88793 D109 -0.24293 0.00119 0.00000 -0.05906 -0.05895 -0.30188 D110 -1.27413 0.00023 0.00000 0.02420 0.02442 -1.24970 D111 1.86457 0.00035 0.00000 -0.02116 -0.02090 1.84367 D112 3.05432 0.00027 0.00000 0.00495 0.00498 3.05930 D113 -0.09017 0.00038 0.00000 -0.04041 -0.04034 -0.13052 D114 0.24293 -0.00119 0.00000 0.05906 0.05895 0.30188 D115 -2.90156 -0.00107 0.00000 0.01371 0.01362 -2.88793 D116 0.14735 -0.00079 0.00000 0.06628 0.06630 0.21365 D117 -2.99681 -0.00069 0.00000 0.02604 0.02622 -2.97059 D118 -0.14735 0.00079 0.00000 -0.06628 -0.06630 -0.21365 D119 2.99681 0.00069 0.00000 -0.02604 -0.02622 2.97059 Item Value Threshold Converged? Maximum Force 0.007971 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.147412 0.001800 NO RMS Displacement 0.038716 0.001200 NO Predicted change in Energy= 5.302054D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022400 -0.027871 0.003828 2 6 0 -0.012148 -0.012151 1.470896 3 6 0 1.181920 -0.029911 2.218901 4 6 0 1.153071 0.016669 3.608877 5 6 0 -0.068176 0.080663 4.286608 6 6 0 -1.260053 0.091946 3.561226 7 6 0 -1.232206 0.040820 2.169776 8 1 0 -2.164282 0.042871 1.612772 9 1 0 -2.214359 0.133893 4.078475 10 1 0 -0.088105 0.115857 5.372332 11 1 0 2.085250 -0.000812 4.167129 12 1 0 2.140538 -0.092343 1.710857 13 6 0 1.006883 0.465522 -0.783965 14 6 0 1.052235 0.410431 -2.189071 15 6 0 0.074569 -0.145665 -3.000493 16 1 0 -0.940941 -0.176647 -2.617927 17 6 0 0.179301 -0.244713 -4.460583 18 6 0 1.419005 -0.317910 -5.126467 19 6 0 1.479830 -0.380262 -6.514793 20 6 0 0.304920 -0.372555 -7.272675 21 6 0 -0.931157 -0.307581 -6.628649 22 6 0 -0.993089 -0.249648 -5.238566 23 1 0 -1.959087 -0.206390 -4.744603 24 1 0 -1.850070 -0.308628 -7.207963 25 1 0 0.355029 -0.422440 -8.356849 26 1 0 2.445972 -0.438999 -7.008785 27 1 0 2.342761 -0.337994 -4.554431 28 6 0 0.178064 -2.372000 -2.094033 29 6 0 0.133623 -2.318016 -0.717173 30 6 0 -1.229653 -2.714713 -0.299330 31 8 0 -1.701678 -2.883623 0.793264 32 8 0 -2.009202 -2.828205 -1.456538 33 6 0 -1.156477 -2.803604 -2.566477 34 8 0 -1.557598 -3.058644 -3.670630 35 1 0 0.958225 -2.397228 -0.026875 36 1 0 1.045198 -2.502879 -2.721489 37 1 0 1.982232 0.729503 -2.653944 38 1 0 1.905821 0.822323 -0.286560 39 1 0 -1.011246 -0.091244 -0.439733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467188 0.000000 3 C 2.521297 1.409123 0.000000 4 C 3.792110 2.435062 1.391056 0.000000 5 C 4.284399 2.817798 2.418755 1.398162 0.000000 6 C 3.768450 2.436715 2.789251 2.414768 1.395306 7 C 2.481869 1.407047 2.415662 2.785883 2.416098 8 H 2.679807 2.157508 3.401435 3.871686 3.397718 9 H 4.629643 3.416216 3.875508 3.402036 2.156909 10 H 5.370829 3.904274 3.402696 2.158733 1.086477 11 H 4.666476 3.415974 2.147660 1.086696 2.158276 12 H 2.756158 2.167503 1.086717 2.142302 3.397476 13 C 1.386896 2.520118 3.048491 4.418133 5.197555 14 C 2.481080 3.834951 4.431810 5.812179 6.580158 15 C 3.008193 4.474223 5.336825 6.698754 7.292012 16 H 2.781987 4.196211 5.284220 6.572317 6.964232 17 C 4.474223 5.939123 6.757728 8.132203 8.756738 18 C 5.336825 6.757728 7.354834 8.745794 9.538163 19 C 6.698754 8.132203 8.745794 10.136717 10.921494 20 C 7.292012 8.756738 9.538163 10.921494 11.574179 21 C 6.700286 8.156867 9.100623 10.452564 10.956199 22 C 5.336115 6.784949 7.771278 9.107919 9.575673 23 H 5.131299 6.516190 7.641169 8.917170 9.231506 24 H 7.445075 8.876286 9.906383 11.230704 11.638378 25 H 8.378488 9.843156 10.615287 12.000345 12.660537 26 H 7.445712 8.839091 9.322841 10.705792 11.583474 27 H 5.144696 6.477371 6.878989 8.257164 9.173432 28 C 3.152166 4.279461 5.009442 6.259358 6.840231 29 C 2.406024 3.182123 3.867154 5.020432 5.552675 30 C 2.961163 3.452515 4.400606 5.330282 5.494905 31 O 3.405658 3.399860 4.300146 4.948633 4.864028 32 O 3.731209 4.526396 5.614496 6.614508 6.724048 33 C 3.949341 5.040047 6.005107 7.170979 7.514530 34 O 5.004405 6.172911 7.166921 8.354430 8.682814 35 H 2.564454 2.978848 3.270740 4.368474 5.079329 36 H 3.833118 4.989770 5.526457 6.814199 7.551670 37 H 3.414077 4.641326 4.996181 6.357560 7.266115 38 H 2.127250 2.731959 2.743660 4.048474 5.035929 39 H 1.085624 2.157535 3.447039 4.592076 4.822575 6 7 8 9 10 6 C 0.000000 7 C 1.392667 0.000000 8 H 2.148606 1.085828 0.000000 9 H 1.086281 2.148585 2.467890 0.000000 10 H 2.157346 3.401612 4.295361 2.489046 0.000000 11 H 3.400996 3.872553 4.958343 4.302632 2.487890 12 H 3.875803 3.406427 4.308060 4.962049 4.291456 13 C 4.915205 3.730747 3.997408 5.842063 6.262687 14 C 6.205967 4.935061 4.993506 7.073135 7.652579 15 C 6.700286 5.336115 5.131299 7.445075 8.378488 16 H 6.193214 4.801481 4.409486 6.823476 8.040965 17 C 8.156867 6.784949 6.516190 8.876286 9.843156 18 C 9.100623 7.771278 7.641169 9.906383 10.615287 19 C 10.452564 9.107919 8.917170 11.230704 12.000345 20 C 10.956199 9.575673 9.231506 11.638378 12.660537 21 C 10.203006 8.810465 8.340530 10.792775 12.038006 22 C 8.810465 7.417889 6.956875 9.404566 10.655691 23 H 8.340530 6.956875 6.365568 8.833326 10.293532 24 H 10.792775 9.404566 8.833326 11.300983 12.710174 25 H 12.038006 10.655691 10.293532 12.710174 13.746874 26 H 11.213458 9.899757 9.788661 12.040524 12.649959 27 H 8.889826 7.624883 7.648065 9.773284 10.230137 28 C 6.334127 5.098100 5.005856 7.078350 7.874445 29 C 5.104404 3.970398 4.035195 5.875637 6.561628 30 C 4.773065 3.699925 3.483380 5.315014 6.440730 31 O 4.087867 3.266122 3.074080 4.490084 5.706870 32 O 5.853756 4.688835 4.205686 6.281121 7.680598 33 C 6.778176 5.525266 5.155988 7.341892 8.525805 34 O 7.893952 6.619886 6.156444 8.406679 9.695980 35 H 4.898082 3.945547 4.288657 5.772847 6.046639 36 H 7.177730 5.965019 5.963844 7.988541 8.582080 37 H 7.038979 5.837394 5.989150 7.955601 8.311676 38 H 5.036036 4.060978 4.558591 6.041800 6.041348 39 H 4.012871 2.622175 2.358020 4.681065 5.888563 11 12 13 14 15 11 H 0.000000 12 H 2.458598 0.000000 13 C 5.088582 2.796520 0.000000 14 C 6.452714 4.080028 1.406917 0.000000 15 C 7.445712 5.144696 2.481080 1.386896 0.000000 16 H 7.431402 5.314225 2.751330 2.121634 1.085624 17 C 8.839091 6.477371 3.834951 2.520118 1.467188 18 C 9.322841 6.878989 4.431810 3.048491 2.521297 19 C 10.705792 8.257164 5.812179 4.418133 3.792110 20 C 11.583474 9.173432 6.580158 5.197555 4.284399 21 C 11.213458 8.889826 6.205967 4.915205 3.768450 22 C 9.899757 7.624883 4.935061 3.730747 2.481869 23 H 9.788661 7.648065 4.993506 3.997408 2.679807 24 H 12.040524 9.773284 7.073135 5.842063 4.629643 25 H 12.649959 10.230137 7.652579 6.262687 5.370829 26 H 11.190316 8.731873 6.452714 5.088582 4.666476 27 H 8.731873 6.273362 4.080028 2.796520 2.756158 28 C 6.961469 4.850292 3.233381 2.918069 2.406024 29 C 5.747581 3.857027 2.918069 3.233381 3.152166 30 C 6.188949 4.719731 3.918018 4.306351 3.949341 31 O 5.833900 4.836925 4.587017 5.227729 5.004405 32 O 7.508950 5.893868 4.516388 4.516388 3.731209 33 C 7.981596 6.042915 4.306351 3.918018 2.961163 34 O 9.167941 7.171859 5.227729 4.587017 3.405658 35 H 4.960108 3.119307 2.961569 3.544979 3.833118 36 H 7.402372 5.162959 3.544979 2.961569 2.564454 37 H 6.860831 4.444320 2.125515 1.087570 2.127250 38 H 4.532669 2.209385 1.087570 2.125515 3.414077 39 H 5.551544 3.815597 2.121634 2.751330 2.781987 16 17 18 19 20 16 H 0.000000 17 C 2.157535 0.000000 18 C 3.447039 1.409123 0.000000 19 C 4.592076 2.435062 1.391056 0.000000 20 C 4.822575 2.817798 2.418755 1.398162 0.000000 21 C 4.012871 2.436715 2.789251 2.414768 1.395306 22 C 2.622175 1.407047 2.415662 2.785883 2.416098 23 H 2.358020 2.157508 3.401435 3.871686 3.397718 24 H 4.681065 3.416216 3.875508 3.402036 2.156909 25 H 5.888563 3.904274 3.402696 2.158733 1.086477 26 H 5.551544 3.415974 2.147660 1.086696 2.158276 27 H 3.815597 2.167503 1.086717 2.142302 3.397476 28 C 2.519169 3.182123 3.867154 5.020432 5.552675 29 C 3.058270 4.279461 5.009442 6.259358 6.840231 30 C 3.449787 5.040047 6.005107 7.170979 7.514530 31 O 4.420708 6.172911 7.166921 8.354430 8.682814 32 O 3.085574 4.526396 5.614496 6.614508 6.724048 33 C 2.636286 3.452515 4.400606 5.330282 5.494905 34 O 3.129594 3.399860 4.300146 4.948633 4.864028 35 H 3.905299 4.989770 5.526457 6.814199 7.551670 36 H 3.060528 2.978848 3.270740 4.368474 5.079329 37 H 3.060612 2.731959 2.743660 4.048474 5.035929 38 H 3.812777 4.641326 4.996181 6.357560 7.266115 39 H 2.181001 4.196211 5.284220 6.572317 6.964232 21 22 23 24 25 21 C 0.000000 22 C 1.392667 0.000000 23 H 2.148606 1.085828 0.000000 24 H 1.086281 2.148585 2.467890 0.000000 25 H 2.157346 3.401612 4.295361 2.489046 0.000000 26 H 3.400996 3.872553 4.958343 4.302632 2.487890 27 H 3.875803 3.406427 4.308060 4.962049 4.291456 28 C 5.104404 3.970398 4.035195 5.875637 6.561628 29 C 6.334127 5.098100 5.005856 7.078350 7.874445 30 C 6.778176 5.525266 5.155988 7.341892 8.525805 31 O 7.893952 6.619886 6.156444 8.406679 9.695980 32 O 5.853756 4.688835 4.205686 6.281121 7.680598 33 C 4.773065 3.699925 3.483380 5.315014 6.440730 34 O 4.087867 3.266122 3.074080 4.490084 5.706870 35 H 7.177730 5.965019 5.963844 7.988541 8.582080 36 H 4.898082 3.945547 4.288657 5.772847 6.046639 37 H 5.036036 4.060978 4.558591 6.041800 6.041348 38 H 7.038979 5.837394 5.989150 7.955601 8.311676 39 H 6.193214 4.801481 4.409486 6.823476 8.040965 26 27 28 29 30 26 H 0.000000 27 H 2.458598 0.000000 28 C 5.747581 3.857027 0.000000 29 C 6.961469 4.850292 1.378635 0.000000 30 C 7.981596 6.042915 2.306530 1.480028 0.000000 31 O 9.167941 7.171859 3.483055 2.443289 1.202123 32 O 7.508950 5.893868 2.323501 2.323501 1.399896 33 C 6.188949 4.719731 1.480028 2.306530 2.270069 34 O 5.833900 4.836925 2.443289 3.483055 3.404630 35 H 7.402372 5.162959 2.209622 1.078310 2.227518 36 H 4.960108 3.119307 1.078310 2.209622 3.329666 37 H 4.532669 2.209385 3.631507 4.056576 5.265267 38 H 6.860831 4.444320 4.056576 3.631507 4.726731 39 H 7.431402 5.314225 3.058270 2.519169 2.636286 31 32 33 34 35 31 O 0.000000 32 O 2.271398 0.000000 33 C 3.404630 1.399896 0.000000 34 O 4.469646 2.271398 1.202123 0.000000 35 H 2.825649 3.321942 3.329666 4.477029 0.000000 36 H 4.477029 3.321942 2.227518 2.825649 2.698087 37 H 6.205571 5.479289 4.726731 5.283380 4.210288 38 H 5.283380 5.479289 5.265267 6.205571 3.366138 39 H 3.129594 3.085574 3.449787 4.420708 3.060528 36 37 38 39 36 H 0.000000 37 H 3.366138 0.000000 38 H 4.210288 2.370435 0.000000 39 H 3.905299 3.812777 3.060612 0.000000 Stoichiometry C20H16O3 Framework group CS[SG(O),X(C20H16O2)] Deg. of freedom 56 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743387 0.371511 -1.504097 2 6 0 -0.749923 0.300724 -2.969561 3 6 0 -1.517493 -0.645533 -3.677417 4 6 0 -1.522095 -0.662776 -5.068358 5 6 0 -0.759674 0.262966 -5.787089 6 6 0 0.011508 1.202183 -5.101503 7 6 0 0.020177 1.217260 -3.708945 8 1 0 0.628436 1.946780 -3.182784 9 1 0 0.613238 1.920890 -5.650491 10 1 0 -0.764091 0.246756 -6.873437 11 1 0 -2.118809 -1.402588 -5.595158 12 1 0 -2.106585 -1.381421 -3.136681 13 6 0 -1.799318 -0.037717 -0.703459 14 6 0 -1.799318 -0.037717 0.703459 15 6 0 -0.743387 0.371511 1.504097 16 1 0 -0.047580 1.094953 1.090500 17 6 0 -0.749923 0.300724 2.969561 18 6 0 -1.517493 -0.645533 3.677417 19 6 0 -1.522095 -0.662776 5.068358 20 6 0 -0.759674 0.262966 5.787089 21 6 0 0.011508 1.202183 5.101503 22 6 0 0.020177 1.217260 3.708945 23 1 0 0.628436 1.946780 3.182784 24 1 0 0.613238 1.920890 5.650491 25 1 0 -0.764091 0.246756 6.873437 26 1 0 -2.118809 -1.402588 5.595158 27 1 0 -2.106585 -1.381421 3.136681 28 6 0 0.869974 -1.216617 0.689317 29 6 0 0.869974 -1.216617 -0.689317 30 6 0 2.070306 -0.474308 -1.135034 31 8 0 2.517423 -0.285497 -2.234823 32 8 0 2.659986 0.094624 0.000000 33 6 0 2.070306 -0.474308 1.135034 34 8 0 2.517423 -0.285497 2.234823 35 1 0 0.391674 -1.922834 -1.349043 36 1 0 0.391674 -1.922834 1.349043 37 1 0 -2.656070 -0.503219 1.185218 38 1 0 -2.656070 -0.503219 -1.185218 39 1 0 -0.047580 1.094953 -1.090500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5769497 0.1393833 0.1216954 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A' symmetry. There are 185 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 185 symmetry adapted basis functions of A" symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1768.3669059088 Hartrees. NAtoms= 39 NActive= 39 NUniq= 20 SFac= 3.80D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 3.23D-04 NBF= 192 185 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 192 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/246451/Gau-16931.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000900 Ang= 0.10 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') (A') (A') (A') (A") (A") (A') (A") (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -997.378727374 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000221141 0.014031283 0.002371909 2 6 0.000614863 0.000796066 -0.000275143 3 6 0.000153646 -0.000404556 -0.000024918 4 6 -0.000079940 0.000275769 0.000102472 5 6 0.000165371 0.000165001 0.000114560 6 6 -0.000123239 -0.000063615 -0.000086022 7 6 0.000116532 -0.001245950 -0.000000603 8 1 -0.000326141 -0.000308536 -0.000299224 9 1 -0.000014503 0.000056000 0.000047702 10 1 -0.000021826 -0.000113613 0.000006338 11 1 -0.000016438 -0.000035228 0.000030451 12 1 -0.000128543 -0.000298441 -0.000295161 13 6 -0.000747500 -0.002596466 0.002964298 14 6 -0.000561638 -0.002822242 -0.002794095 15 6 -0.000032538 0.013802178 -0.003471396 16 1 -0.000586251 -0.002524680 0.000898389 17 6 0.000597880 0.000816697 0.000251053 18 6 0.000150701 -0.000400979 0.000066325 19 6 -0.000072480 0.000266706 -0.000128661 20 6 0.000172820 0.000155952 -0.000116228 21 6 -0.000128682 -0.000057003 0.000082620 22 6 0.000113106 -0.001241788 0.000105554 23 1 -0.000345508 -0.000285010 0.000300818 24 1 -0.000011260 0.000052060 -0.000052771 25 1 -0.000021660 -0.000113816 0.000001175 26 1 -0.000014532 -0.000037544 -0.000028598 27 1 -0.000148034 -0.000274765 0.000308708 28 6 0.001188879 -0.012320231 0.005942571 29 6 0.001537933 -0.012744244 -0.004871826 30 6 -0.003036929 0.007726735 0.000421928 31 8 0.001351922 -0.001311977 -0.000182787 32 8 0.000297084 -0.005185389 0.000212899 33 6 -0.002983944 0.007662372 -0.001219641 34 8 0.001334031 -0.001290244 0.000371509 35 1 0.000929263 0.001349546 0.000394471 36 1 0.000956138 0.001316900 -0.000438163 37 1 0.000249132 -0.000117582 -0.000331287 38 1 0.000226987 -0.000090681 0.000354820 39 1 -0.000533562 -0.002588685 -0.000734047 ------------------------------------------------------------------- Cartesian Forces: Max 0.014031283 RMS 0.002945187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007757276 RMS 0.000953937 Search for a saddle point. Step number 3 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00446 0.00950 0.01057 0.01166 0.01214 Eigenvalues --- 0.01276 0.01638 0.01673 0.01786 0.01977 Eigenvalues --- 0.02003 0.02074 0.02074 0.02090 0.02093 Eigenvalues --- 0.02128 0.02129 0.02136 0.02137 0.02144 Eigenvalues --- 0.02150 0.02150 0.02167 0.02167 0.02170 Eigenvalues --- 0.02170 0.02245 0.02356 0.02398 0.03318 Eigenvalues --- 0.03573 0.03788 0.04157 0.04574 0.05019 Eigenvalues --- 0.06024 0.06676 0.07045 0.07327 0.08060 Eigenvalues --- 0.08241 0.09458 0.10066 0.11368 0.13876 Eigenvalues --- 0.14393 0.15905 0.15933 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.17135 0.20439 Eigenvalues --- 0.21998 0.21998 0.22000 0.22000 0.22863 Eigenvalues --- 0.23463 0.23463 0.24964 0.24965 0.24987 Eigenvalues --- 0.24995 0.32307 0.33671 0.35084 0.35084 Eigenvalues --- 0.35196 0.35196 0.35206 0.35207 0.35223 Eigenvalues --- 0.35223 0.35243 0.35243 0.35244 0.35246 Eigenvalues --- 0.35268 0.35268 0.36145 0.36145 0.36195 Eigenvalues --- 0.36206 0.37665 0.41172 0.41174 0.41611 Eigenvalues --- 0.41734 0.41734 0.44283 0.44944 0.44944 Eigenvalues --- 0.45333 0.45356 0.45359 0.46388 0.46388 Eigenvalues --- 0.46634 0.47014 0.47014 0.48070 1.03836 Eigenvalues --- 1.03838 Eigenvectors required to have negative eigenvalues: R22 R3 D57 D2 D56 1 -0.46747 -0.46747 0.19666 -0.19666 0.18098 D1 D11 D50 D100 D102 1 -0.18098 -0.17702 0.17702 -0.17062 0.17062 RFO step: Lambda0=8.709494807D-03 Lambda=-3.83899382D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.785 Iteration 1 RMS(Cart)= 0.10406468 RMS(Int)= 0.00410835 Iteration 2 RMS(Cart)= 0.00530583 RMS(Int)= 0.00091673 Iteration 3 RMS(Cart)= 0.00003428 RMS(Int)= 0.00091652 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091652 ClnCor: largest displacement from symmetrization is 3.06D-07 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77258 -0.00069 0.00000 0.00119 0.00119 2.77378 R2 2.62085 -0.00188 0.00000 0.01370 0.01367 2.63453 R3 4.54673 0.00776 0.00000 -0.18146 -0.18145 4.36528 R4 2.05153 0.00094 0.00000 0.00301 0.00301 2.05454 R5 2.66286 -0.00020 0.00000 -0.00231 -0.00231 2.66054 R6 2.65893 -0.00007 0.00000 -0.00158 -0.00158 2.65735 R7 2.62871 0.00017 0.00000 0.00097 0.00097 2.62968 R8 2.05360 0.00004 0.00000 0.00077 0.00077 2.05437 R9 2.64214 0.00008 0.00000 -0.00021 -0.00021 2.64194 R10 2.05356 0.00000 0.00000 -0.00005 -0.00005 2.05351 R11 2.63675 0.00024 0.00000 0.00082 0.00082 2.63756 R12 2.05314 0.00000 0.00000 0.00001 0.00001 2.05315 R13 2.63176 0.00006 0.00000 0.00033 0.00033 2.63208 R14 2.05277 0.00004 0.00000 0.00009 0.00009 2.05287 R15 2.05192 0.00043 0.00000 0.00136 0.00136 2.05327 R16 2.65869 0.00233 0.00000 -0.01311 -0.01315 2.64554 R17 2.05521 0.00032 0.00000 0.00124 0.00124 2.05645 R18 2.62085 -0.00188 0.00000 0.01370 0.01367 2.63453 R19 2.05521 0.00032 0.00000 0.00124 0.00124 2.05645 R20 2.05153 0.00094 0.00000 0.00301 0.00301 2.05454 R21 2.77258 -0.00069 0.00000 0.00119 0.00119 2.77378 R22 4.54673 0.00776 0.00000 -0.18146 -0.18145 4.36528 R23 2.66286 -0.00020 0.00000 -0.00231 -0.00231 2.66054 R24 2.65893 -0.00007 0.00000 -0.00158 -0.00158 2.65735 R25 2.62871 0.00017 0.00000 0.00097 0.00097 2.62968 R26 2.05360 0.00004 0.00000 0.00077 0.00077 2.05437 R27 2.64214 0.00008 0.00000 -0.00021 -0.00021 2.64194 R28 2.05356 0.00000 0.00000 -0.00005 -0.00005 2.05351 R29 2.63675 0.00024 0.00000 0.00082 0.00082 2.63756 R30 2.05314 0.00000 0.00000 0.00001 0.00001 2.05315 R31 2.63176 0.00006 0.00000 0.00033 0.00033 2.63208 R32 2.05277 0.00004 0.00000 0.00009 0.00009 2.05287 R33 2.05192 0.00043 0.00000 0.00136 0.00136 2.05327 R34 2.60524 -0.00262 0.00000 0.01699 0.01753 2.62277 R35 2.79685 0.00037 0.00000 0.00140 0.00155 2.79840 R36 2.03771 0.00086 0.00000 0.00267 0.00267 2.04038 R37 2.79685 0.00037 0.00000 0.00140 0.00155 2.79840 R38 2.03771 0.00086 0.00000 0.00267 0.00267 2.04038 R39 2.27168 -0.00051 0.00000 -0.00031 -0.00031 2.27138 R40 2.64542 0.00039 0.00000 0.00311 0.00270 2.64812 R41 2.64542 0.00039 0.00000 0.00311 0.00270 2.64812 R42 2.27168 -0.00051 0.00000 -0.00031 -0.00031 2.27138 A1 2.16395 0.00029 0.00000 -0.01618 -0.01697 2.14699 A2 1.88534 -0.00089 0.00000 0.00581 0.00606 1.89140 A3 1.99933 0.00010 0.00000 -0.00424 -0.00550 1.99383 A4 1.69136 0.00002 0.00000 0.03143 0.03164 1.72300 A5 2.05406 0.00027 0.00000 -0.01219 -0.01436 2.03970 A6 1.45158 -0.00087 0.00000 0.04922 0.04949 1.50107 A7 2.13717 -0.00003 0.00000 -0.00617 -0.00617 2.13100 A8 2.08404 -0.00028 0.00000 0.00269 0.00269 2.08672 A9 2.06188 0.00032 0.00000 0.00348 0.00348 2.06536 A10 2.10880 -0.00013 0.00000 -0.00120 -0.00120 2.10760 A11 2.09446 -0.00027 0.00000 -0.00284 -0.00284 2.09162 A12 2.07986 0.00040 0.00000 0.00405 0.00405 2.08391 A13 2.09902 -0.00003 0.00000 -0.00098 -0.00098 2.09804 A14 2.08862 0.00005 0.00000 0.00070 0.00070 2.08932 A15 2.09554 -0.00002 0.00000 0.00027 0.00027 2.09581 A16 2.08805 0.00003 0.00000 0.00092 0.00092 2.08896 A17 2.09659 0.00000 0.00000 -0.00039 -0.00039 2.09619 A18 2.09854 -0.00003 0.00000 -0.00055 -0.00055 2.09799 A19 2.09675 -0.00004 0.00000 -0.00008 -0.00008 2.09668 A20 2.09809 -0.00002 0.00000 -0.00017 -0.00017 2.09792 A21 2.08832 0.00006 0.00000 0.00024 0.00024 2.08856 A22 2.11179 -0.00015 0.00000 -0.00223 -0.00223 2.10956 A23 2.08243 -0.00003 0.00000 0.00048 0.00048 2.08291 A24 2.08897 0.00018 0.00000 0.00174 0.00174 2.09071 A25 2.18620 -0.00002 0.00000 -0.00596 -0.00675 2.17945 A26 2.06049 -0.00024 0.00000 -0.00222 -0.00193 2.05856 A27 2.02970 0.00029 0.00000 0.00576 0.00605 2.03575 A28 2.18620 -0.00002 0.00000 -0.00596 -0.00675 2.17945 A29 2.02970 0.00029 0.00000 0.00576 0.00605 2.03575 A30 2.06049 -0.00024 0.00000 -0.00222 -0.00193 2.05856 A31 2.05406 0.00027 0.00000 -0.01219 -0.01436 2.03970 A32 2.16395 0.00029 0.00000 -0.01618 -0.01697 2.14699 A33 1.69136 0.00002 0.00000 0.03143 0.03164 1.72300 A34 1.99933 0.00010 0.00000 -0.00424 -0.00550 1.99383 A35 1.45158 -0.00087 0.00000 0.04922 0.04949 1.50107 A36 1.88534 -0.00089 0.00000 0.00581 0.00606 1.89140 A37 2.13717 -0.00003 0.00000 -0.00617 -0.00617 2.13100 A38 2.08404 -0.00028 0.00000 0.00269 0.00269 2.08672 A39 2.06188 0.00032 0.00000 0.00348 0.00348 2.06536 A40 2.10880 -0.00013 0.00000 -0.00120 -0.00120 2.10760 A41 2.09446 -0.00027 0.00000 -0.00284 -0.00284 2.09162 A42 2.07986 0.00040 0.00000 0.00405 0.00405 2.08391 A43 2.09902 -0.00003 0.00000 -0.00098 -0.00098 2.09804 A44 2.08862 0.00005 0.00000 0.00070 0.00070 2.08932 A45 2.09554 -0.00002 0.00000 0.00027 0.00027 2.09581 A46 2.08805 0.00003 0.00000 0.00092 0.00092 2.08896 A47 2.09659 0.00000 0.00000 -0.00039 -0.00039 2.09619 A48 2.09854 -0.00003 0.00000 -0.00055 -0.00055 2.09799 A49 2.09675 -0.00004 0.00000 -0.00008 -0.00008 2.09668 A50 2.09809 -0.00002 0.00000 -0.00017 -0.00017 2.09792 A51 2.08832 0.00006 0.00000 0.00024 0.00024 2.08856 A52 2.11179 -0.00015 0.00000 -0.00223 -0.00223 2.10956 A53 2.08243 -0.00003 0.00000 0.00048 0.00048 2.08291 A54 2.08897 0.00018 0.00000 0.00174 0.00174 2.09071 A55 1.91627 -0.00030 0.00000 0.00971 0.00962 1.92589 A56 1.68182 -0.00126 0.00000 0.02521 0.02491 1.70672 A57 1.49841 0.00031 0.00000 0.05973 0.06071 1.55912 A58 1.87670 0.00038 0.00000 -0.00041 -0.00025 1.87645 A59 2.22915 -0.00015 0.00000 -0.02144 -0.02410 2.20505 A60 2.09899 0.00025 0.00000 -0.02028 -0.02339 2.07560 A61 1.91627 -0.00030 0.00000 0.00971 0.00962 1.92589 A62 1.68182 -0.00126 0.00000 0.02521 0.02491 1.70672 A63 1.49841 0.00031 0.00000 0.05973 0.06071 1.55912 A64 1.87670 0.00038 0.00000 -0.00041 -0.00025 1.87645 A65 2.22915 -0.00015 0.00000 -0.02144 -0.02410 2.20505 A66 2.09899 0.00025 0.00000 -0.02028 -0.02339 2.07560 A67 2.28623 -0.00096 0.00000 -0.00222 -0.00754 2.27869 A68 1.87684 0.00023 0.00000 0.00785 0.00474 1.88157 A69 2.11914 0.00081 0.00000 0.00175 -0.00368 2.11545 A70 1.89103 -0.00064 0.00000 0.00683 0.00826 1.89929 A71 1.87684 0.00023 0.00000 0.00785 0.00474 1.88157 A72 2.28623 -0.00096 0.00000 -0.00222 -0.00754 2.27869 A73 2.11914 0.00081 0.00000 0.00175 -0.00368 2.11545 D1 -0.47322 0.00094 0.00000 -0.17641 -0.17632 -0.64954 D2 2.65293 0.00147 0.00000 -0.17618 -0.17609 2.47684 D3 1.47859 0.00038 0.00000 -0.13885 -0.13897 1.33963 D4 -1.67843 0.00092 0.00000 -0.13863 -0.13874 -1.81717 D5 3.06052 -0.00099 0.00000 -0.08107 -0.08105 2.97947 D6 -0.09651 -0.00046 0.00000 -0.08085 -0.08082 -0.17733 D7 3.08926 -0.00060 0.00000 -0.01218 -0.01240 3.07685 D8 0.07770 -0.00082 0.00000 0.01035 0.01005 0.08774 D9 1.04325 0.00040 0.00000 -0.03769 -0.03771 1.00554 D10 -1.96831 0.00018 0.00000 -0.01517 -0.01526 -1.98357 D11 -0.45577 0.00135 0.00000 -0.10867 -0.10818 -0.56395 D12 2.81586 0.00113 0.00000 -0.08614 -0.08573 2.73013 D13 -3.10214 -0.00012 0.00000 0.01575 0.01611 -3.08603 D14 1.23966 0.00008 0.00000 0.00286 0.00269 1.24235 D15 -0.85513 -0.00022 0.00000 0.01857 0.01852 -0.83661 D16 -0.84781 -0.00016 0.00000 0.01615 0.01637 -0.83144 D17 -2.78920 0.00004 0.00000 0.00326 0.00295 -2.78625 D18 1.39920 -0.00026 0.00000 0.01897 0.01877 1.41798 D19 1.19750 0.00005 0.00000 0.00524 0.00593 1.20343 D20 -0.74389 0.00025 0.00000 -0.00765 -0.00749 -0.75138 D21 -2.83867 -0.00005 0.00000 0.00806 0.00833 -2.83034 D22 3.11577 0.00012 0.00000 -0.00401 -0.00401 3.11176 D23 -0.03839 0.00012 0.00000 -0.00292 -0.00292 -0.04131 D24 -0.01057 -0.00040 0.00000 -0.00422 -0.00422 -0.01480 D25 3.11845 -0.00040 0.00000 -0.00313 -0.00314 3.11532 D26 -3.11244 -0.00015 0.00000 0.00606 0.00606 -3.10638 D27 0.02791 -0.00012 0.00000 0.00281 0.00281 0.03072 D28 0.01438 0.00037 0.00000 0.00619 0.00619 0.02058 D29 -3.12845 0.00039 0.00000 0.00294 0.00294 -3.12551 D30 0.00121 0.00018 0.00000 0.00025 0.00024 0.00145 D31 3.13866 0.00006 0.00000 -0.00060 -0.00060 3.13806 D32 -3.12792 0.00019 0.00000 -0.00078 -0.00079 -3.12871 D33 0.00953 0.00007 0.00000 -0.00163 -0.00164 0.00789 D34 0.00468 0.00008 0.00000 0.00185 0.00185 0.00653 D35 3.14042 -0.00011 0.00000 -0.00210 -0.00210 3.13832 D36 -3.13276 0.00020 0.00000 0.00270 0.00270 -3.13006 D37 0.00299 0.00001 0.00000 -0.00125 -0.00125 0.00174 D38 -0.00092 -0.00011 0.00000 0.00011 0.00011 -0.00081 D39 3.13350 -0.00014 0.00000 -0.00079 -0.00079 3.13271 D40 -3.13665 0.00007 0.00000 0.00406 0.00406 -3.13259 D41 -0.00223 0.00004 0.00000 0.00316 0.00316 0.00093 D42 -0.00881 -0.00011 0.00000 -0.00419 -0.00419 -0.01299 D43 3.13403 -0.00014 0.00000 -0.00092 -0.00092 3.13311 D44 3.13992 -0.00009 0.00000 -0.00330 -0.00329 3.13663 D45 -0.00043 -0.00012 0.00000 -0.00002 -0.00002 -0.00045 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.01361 -0.00018 0.00000 0.02269 0.02270 -2.99091 D48 3.01361 0.00018 0.00000 -0.02269 -0.02270 2.99091 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.45577 -0.00135 0.00000 0.10867 0.10818 0.56395 D51 -3.08926 0.00060 0.00000 0.01218 0.01240 -3.07685 D52 -1.04325 -0.00040 0.00000 0.03769 0.03771 -1.00554 D53 -2.81586 -0.00113 0.00000 0.08614 0.08573 -2.73013 D54 -0.07770 0.00082 0.00000 -0.01035 -0.01005 -0.08774 D55 1.96831 -0.00018 0.00000 0.01517 0.01526 1.98357 D56 0.47322 -0.00094 0.00000 0.17641 0.17632 0.64954 D57 -2.65293 -0.00147 0.00000 0.17618 0.17609 -2.47684 D58 -3.06052 0.00099 0.00000 0.08107 0.08105 -2.97947 D59 0.09651 0.00046 0.00000 0.08085 0.08082 0.17733 D60 -1.47859 -0.00038 0.00000 0.13885 0.13897 -1.33963 D61 1.67843 -0.00092 0.00000 0.13863 0.13874 1.81717 D62 0.84781 0.00016 0.00000 -0.01615 -0.01637 0.83144 D63 2.78920 -0.00004 0.00000 -0.00326 -0.00295 2.78625 D64 -1.39920 0.00026 0.00000 -0.01897 -0.01877 -1.41798 D65 -1.19750 -0.00005 0.00000 -0.00524 -0.00593 -1.20343 D66 0.74389 -0.00025 0.00000 0.00765 0.00749 0.75138 D67 2.83867 0.00005 0.00000 -0.00806 -0.00833 2.83034 D68 3.10214 0.00012 0.00000 -0.01575 -0.01611 3.08603 D69 -1.23966 -0.00008 0.00000 -0.00286 -0.00269 -1.24235 D70 0.85513 0.00022 0.00000 -0.01857 -0.01852 0.83661 D71 -3.11577 -0.00012 0.00000 0.00401 0.00401 -3.11176 D72 0.03839 -0.00012 0.00000 0.00292 0.00292 0.04131 D73 0.01057 0.00040 0.00000 0.00422 0.00422 0.01480 D74 -3.11845 0.00040 0.00000 0.00313 0.00314 -3.11532 D75 3.11244 0.00015 0.00000 -0.00606 -0.00606 3.10638 D76 -0.02791 0.00012 0.00000 -0.00281 -0.00281 -0.03072 D77 -0.01438 -0.00037 0.00000 -0.00619 -0.00619 -0.02058 D78 3.12845 -0.00039 0.00000 -0.00294 -0.00294 3.12551 D79 -0.00121 -0.00018 0.00000 -0.00025 -0.00024 -0.00145 D80 -3.13866 -0.00006 0.00000 0.00060 0.00060 -3.13806 D81 3.12792 -0.00019 0.00000 0.00078 0.00079 3.12871 D82 -0.00953 -0.00007 0.00000 0.00163 0.00164 -0.00789 D83 -0.00468 -0.00008 0.00000 -0.00185 -0.00185 -0.00653 D84 -3.14042 0.00011 0.00000 0.00210 0.00210 -3.13832 D85 3.13276 -0.00020 0.00000 -0.00270 -0.00270 3.13006 D86 -0.00299 -0.00001 0.00000 0.00125 0.00125 -0.00174 D87 0.00092 0.00011 0.00000 -0.00011 -0.00011 0.00081 D88 -3.13350 0.00014 0.00000 0.00079 0.00079 -3.13271 D89 3.13665 -0.00007 0.00000 -0.00406 -0.00406 3.13259 D90 0.00223 -0.00004 0.00000 -0.00316 -0.00316 -0.00093 D91 0.00881 0.00011 0.00000 0.00419 0.00419 0.01299 D92 -3.13403 0.00014 0.00000 0.00092 0.00092 -3.13311 D93 -3.13992 0.00009 0.00000 0.00330 0.00329 -3.13663 D94 0.00043 0.00012 0.00000 0.00002 0.00002 0.00045 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 1.81022 -0.00139 0.00000 0.03257 0.03247 1.84269 D97 -1.75300 -0.00008 0.00000 -0.07877 -0.07804 -1.83105 D98 -1.81022 0.00139 0.00000 -0.03257 -0.03247 -1.84269 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 2.71996 0.00130 0.00000 -0.11134 -0.11051 2.60944 D101 1.75300 0.00008 0.00000 0.07877 0.07804 1.83105 D102 -2.71996 -0.00130 0.00000 0.11134 0.11051 -2.60944 D103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D104 -1.84367 -0.00064 0.00000 -0.07310 -0.07319 -1.91685 D105 1.24970 0.00126 0.00000 0.10841 0.10787 1.35757 D106 0.13052 -0.00136 0.00000 -0.05286 -0.05288 0.07763 D107 -3.05930 0.00054 0.00000 0.12864 0.12817 -2.93113 D108 2.88793 -0.00029 0.00000 -0.15513 -0.15454 2.73339 D109 -0.30188 0.00161 0.00000 0.02637 0.02651 -0.27537 D110 -1.24970 -0.00126 0.00000 -0.10841 -0.10787 -1.35757 D111 1.84367 0.00064 0.00000 0.07310 0.07319 1.91685 D112 3.05930 -0.00054 0.00000 -0.12864 -0.12817 2.93113 D113 -0.13052 0.00136 0.00000 0.05286 0.05288 -0.07763 D114 0.30188 -0.00161 0.00000 -0.02637 -0.02651 0.27537 D115 -2.88793 0.00029 0.00000 0.15513 0.15454 -2.73339 D116 0.21365 -0.00237 0.00000 -0.08632 -0.08622 0.12743 D117 -2.97059 -0.00075 0.00000 0.07405 0.07435 -2.89625 D118 -0.21365 0.00237 0.00000 0.08632 0.08622 -0.12743 D119 2.97059 0.00075 0.00000 -0.07405 -0.07435 2.89625 Item Value Threshold Converged? Maximum Force 0.007757 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.379509 0.001800 NO RMS Displacement 0.104432 0.001200 NO Predicted change in Energy= 3.828747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083247 -0.044909 -0.004486 2 6 0 -0.048283 -0.028756 1.462827 3 6 0 1.155195 -0.147082 2.183811 4 6 0 1.160010 -0.092892 3.574315 5 6 0 -0.037083 0.078923 4.275743 6 6 0 -1.239279 0.188145 3.575113 7 6 0 -1.245602 0.127151 2.183624 8 1 0 -2.185564 0.204861 1.644167 9 1 0 -2.175266 0.313565 4.112059 10 1 0 -0.031698 0.117944 5.361511 11 1 0 2.098360 -0.189408 4.113789 12 1 0 2.092147 -0.293171 1.652190 13 6 0 0.898972 0.550968 -0.794283 14 6 0 0.944100 0.496149 -2.192438 15 6 0 0.013271 -0.162154 -2.994807 16 1 0 -1.012143 -0.191693 -2.634674 17 6 0 0.142680 -0.260728 -4.453583 18 6 0 1.389780 -0.432044 -5.084113 19 6 0 1.484253 -0.486766 -6.471393 20 6 0 0.335244 -0.373362 -7.259728 21 6 0 -0.909289 -0.212710 -6.648652 22 6 0 -1.005347 -0.164698 -5.259958 23 1 0 -1.977894 -0.047406 -4.789877 24 1 0 -1.808442 -0.132035 -7.252911 25 1 0 0.410626 -0.419370 -8.342616 26 1 0 2.455145 -0.622812 -6.940124 27 1 0 2.290187 -0.533739 -4.483474 28 6 0 0.217646 -2.282369 -2.100914 29 6 0 0.172906 -2.228021 -0.714789 30 6 0 -1.153047 -2.733634 -0.291571 31 8 0 -1.560273 -3.044651 0.795693 32 8 0 -1.905828 -2.981846 -1.447178 33 6 0 -1.079578 -2.822880 -2.567783 34 8 0 -1.416737 -3.219012 -3.651348 35 1 0 1.011315 -2.334916 -0.042892 36 1 0 1.097305 -2.439371 -2.707010 37 1 0 1.843990 0.882316 -2.667105 38 1 0 1.767404 0.975349 -0.294319 39 1 0 -1.083417 -0.105113 -0.426479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467819 0.000000 3 C 2.516509 1.407898 0.000000 4 C 3.788906 2.433612 1.391569 0.000000 5 C 4.282269 2.814998 2.418427 1.398054 0.000000 6 C 3.768853 2.434598 2.789553 2.415693 1.395739 7 C 2.483646 1.406211 2.416409 2.787367 2.416569 8 H 2.683315 2.157645 3.402316 3.873886 3.399562 9 H 4.631521 3.414626 3.875863 3.402711 2.157238 10 H 5.368715 3.901478 3.402461 2.158400 1.086483 11 H 4.662669 3.414892 2.148527 1.086669 2.158321 12 H 2.745641 2.164998 1.087125 2.145590 3.399281 13 C 1.394131 2.515535 3.069522 4.423499 5.177276 14 C 2.476957 3.823782 4.428302 5.800778 6.555468 15 C 2.994175 4.460055 5.303046 6.668822 7.274720 16 H 2.793257 4.212493 5.283668 6.578721 6.984114 17 C 4.460055 5.924035 6.715140 8.093843 8.737781 18 C 5.303046 6.715140 7.277290 8.668114 9.481769 19 C 6.668822 8.093843 8.668114 10.058654 10.869011 20 C 7.274720 8.737781 9.481769 10.869011 11.550337 21 C 6.697421 8.159121 9.070766 10.430983 10.963038 22 C 5.337098 6.791929 7.750997 9.096061 9.587830 23 H 5.146811 6.543704 7.645816 8.933545 9.271902 24 H 7.451413 8.892295 9.891161 11.226845 11.665851 25 H 8.361133 9.823945 10.556238 11.944932 12.636127 26 H 7.408136 8.788040 9.228346 10.607150 11.510835 27 H 5.092492 6.409520 6.774244 8.148595 9.083800 28 C 3.080872 4.224896 4.878249 6.155493 6.804583 29 C 2.310005 3.102854 3.700956 4.891786 5.501954 30 C 2.907943 3.408046 4.259782 5.221956 5.478705 31 O 3.438073 3.439012 4.206726 4.881963 4.918086 32 O 3.745498 4.543054 5.530807 6.554450 6.753690 33 C 3.909001 5.011638 5.893365 7.084770 7.506071 34 O 5.015249 6.181034 7.078182 8.283867 8.695895 35 H 2.538439 2.950985 3.124984 4.258283 5.057309 36 H 3.798788 4.950857 5.401673 6.705591 7.509160 37 H 3.415191 4.633259 5.006544 6.354069 7.237888 38 H 2.133035 2.718917 2.788508 4.059113 4.994519 39 H 1.087218 2.155647 3.439006 4.586881 4.820745 6 7 8 9 10 6 C 0.000000 7 C 1.392839 0.000000 8 H 2.150415 1.086545 0.000000 9 H 1.086330 2.148927 2.470306 0.000000 10 H 2.157406 3.401855 4.297132 2.488831 0.000000 11 H 3.401846 3.873994 4.960493 4.303123 2.487655 12 H 3.876558 3.405828 4.306613 4.962852 4.294043 13 C 4.878050 3.694150 3.947175 5.794781 6.240790 14 C 6.174678 4.907226 4.959756 7.036367 7.626098 15 C 6.697421 5.337098 5.146811 7.451413 8.361133 16 H 6.225538 4.834477 4.454510 6.864878 8.062018 17 C 8.159121 6.791929 6.543704 8.892295 9.823945 18 C 9.070766 7.750997 7.645816 9.891161 10.556238 19 C 10.430983 9.096061 8.933545 11.226845 11.944932 20 C 10.963038 9.587830 9.271902 11.665851 12.636127 21 C 10.236940 8.845208 8.400839 10.847698 12.046722 22 C 8.845208 7.453175 7.014017 9.456857 10.669747 23 H 8.400839 7.014017 6.442336 8.911437 10.337587 24 H 10.847698 9.456857 8.911437 11.379615 12.741387 25 H 12.046722 10.669747 10.337587 12.741387 13.721788 26 H 11.174821 9.874247 9.793431 12.019495 12.572325 27 H 8.827177 7.575538 7.624032 9.723239 10.136053 28 C 6.359509 5.128757 5.097781 7.146043 7.842925 29 C 5.122049 3.994972 4.128677 5.939026 6.516659 30 C 4.847213 3.784078 3.667141 5.451817 6.430106 31 O 4.275416 3.476450 3.416171 4.759634 5.760664 32 O 5.976331 4.825400 4.448569 6.468187 7.712283 33 C 6.843022 5.595187 5.303861 7.460436 8.521749 34 O 7.991367 6.728521 6.352675 8.562999 9.710058 35 H 4.951866 4.014079 4.417768 5.867910 6.025942 36 H 7.199204 5.999546 6.058212 8.049104 8.539060 37 H 6.996693 5.800468 5.939977 7.901580 8.280166 38 H 4.963098 3.992224 4.469602 5.949687 5.996694 39 H 4.015350 2.625432 2.366092 4.686764 5.886995 11 12 13 14 15 11 H 0.000000 12 H 2.463793 0.000000 13 C 5.106453 2.849818 0.000000 14 C 6.447542 4.089278 1.399957 0.000000 15 C 7.408136 5.092492 2.476957 1.394131 0.000000 16 H 7.430814 5.293781 2.755167 2.120280 1.087218 17 C 8.788040 6.409520 3.823782 2.515535 1.467819 18 C 9.228346 6.774244 4.428302 3.069522 2.516509 19 C 10.607150 8.148595 5.800778 4.423499 3.788906 20 C 11.510835 9.083800 6.555468 5.177276 4.282269 21 C 11.174821 8.827177 6.174678 4.878050 3.768853 22 C 9.874247 7.575538 4.907226 3.694150 2.483646 23 H 9.793431 7.624032 4.959756 3.947175 2.683315 24 H 12.019495 9.723239 7.036367 5.794781 4.631521 25 H 12.572325 10.136053 7.626098 6.240790 5.368715 26 H 11.068159 8.606294 6.447542 5.106453 4.662669 27 H 8.606294 6.143570 4.089278 2.849818 2.745641 28 C 6.822031 4.642893 3.193632 2.873373 2.310005 29 C 5.583769 3.609670 2.873373 3.193632 3.080872 30 C 6.037543 4.501705 3.905395 4.294510 3.909001 31 O 5.705065 4.652355 4.637282 5.266695 5.015249 32 O 7.399702 5.728774 4.557844 4.557844 3.745498 33 C 7.853526 5.853840 4.294510 3.905395 2.907943 34 O 9.046091 7.000023 5.266695 4.637282 3.438073 35 H 4.802382 2.865349 2.984214 3.555277 3.798788 36 H 7.251741 4.959689 3.555277 2.984214 2.538439 37 H 6.869776 4.483265 2.123750 1.088226 2.133035 38 H 4.571391 2.345954 1.088226 2.123750 3.415191 39 H 5.544804 3.800058 2.120280 2.755167 2.793257 16 17 18 19 20 16 H 0.000000 17 C 2.155647 0.000000 18 C 3.439006 1.407898 0.000000 19 C 4.586881 2.433612 1.391569 0.000000 20 C 4.820745 2.814998 2.418427 1.398054 0.000000 21 C 4.015350 2.434598 2.789553 2.415693 1.395739 22 C 2.625432 1.406211 2.416409 2.787367 2.416569 23 H 2.366092 2.157645 3.402316 3.873886 3.399562 24 H 4.686764 3.414626 3.875863 3.402711 2.157238 25 H 5.886995 3.901478 3.402461 2.158400 1.086483 26 H 5.544804 3.414892 2.148527 1.086669 2.158321 27 H 3.800058 2.164998 1.087125 2.145590 3.399281 28 C 2.483588 3.102854 3.700956 4.891786 5.501954 29 C 3.039233 4.224896 4.878249 6.155493 6.804583 30 C 3.459979 5.011638 5.893365 7.084770 7.506071 31 O 4.495247 6.181034 7.078182 8.283867 8.695895 32 O 3.161293 4.543054 5.530807 6.554450 6.753690 33 C 2.632901 3.408046 4.259782 5.221956 5.478705 34 O 3.219003 3.439012 4.206726 4.881963 4.918086 35 H 3.924937 4.950857 5.401673 6.705591 7.509160 36 H 3.083353 2.950985 3.124984 4.258283 5.057309 37 H 3.051564 2.718917 2.788508 4.059113 4.994519 38 H 3.816429 4.633259 5.006544 6.354069 7.237888 39 H 2.211041 4.212493 5.283668 6.578721 6.984114 21 22 23 24 25 21 C 0.000000 22 C 1.392839 0.000000 23 H 2.150415 1.086545 0.000000 24 H 1.086330 2.148927 2.470306 0.000000 25 H 2.157406 3.401855 4.297132 2.488831 0.000000 26 H 3.401846 3.873994 4.960493 4.303123 2.487655 27 H 3.876558 3.405828 4.306613 4.962852 4.294043 28 C 5.122049 3.994972 4.128677 5.939026 6.516659 29 C 6.359509 5.128757 5.097781 7.146043 7.842925 30 C 6.843022 5.595187 5.303861 7.460436 8.521749 31 O 7.991367 6.728521 6.352675 8.562999 9.710058 32 O 5.976331 4.825400 4.448569 6.468187 7.712283 33 C 4.847213 3.784078 3.667141 5.451817 6.430106 34 O 4.275416 3.476450 3.416171 4.759634 5.760664 35 H 7.199204 5.999546 6.058212 8.049104 8.539060 36 H 4.951866 4.014079 4.417768 5.867910 6.025942 37 H 4.963098 3.992224 4.469602 5.949687 5.996694 38 H 6.996693 5.800468 5.939977 7.901580 8.280166 39 H 6.225538 4.834477 4.454510 6.864878 8.062018 26 27 28 29 30 26 H 0.000000 27 H 2.463793 0.000000 28 C 5.583769 3.609670 0.000000 29 C 6.822031 4.642893 1.387912 0.000000 30 C 7.853526 5.853840 2.314338 1.480847 0.000000 31 O 9.046091 7.000023 3.483160 2.439744 1.201960 32 O 7.399702 5.728774 2.329330 2.329330 1.401326 33 C 6.037543 4.501705 1.480847 2.314338 2.279146 34 O 5.705065 4.652355 2.439744 3.483160 3.404882 35 H 7.251741 4.959689 2.206383 1.079723 2.214787 36 H 4.802382 2.865349 1.079723 2.206383 3.314365 37 H 4.571391 2.345954 3.602887 4.034633 5.263125 38 H 6.869776 4.483265 4.034633 3.602887 4.720762 39 H 7.430814 5.293781 3.039233 2.483588 2.632901 31 32 33 34 35 31 O 0.000000 32 O 2.270203 0.000000 33 C 3.404882 1.401326 0.000000 34 O 4.452772 2.270203 1.201960 0.000000 35 H 2.796429 3.301554 3.314365 4.438244 0.000000 36 H 4.438244 3.301554 2.214787 2.796429 2.667551 37 H 6.245082 5.520969 4.720762 5.331225 4.234433 38 H 5.331225 5.520969 5.263125 6.245082 3.404811 39 H 3.219003 3.161293 3.459979 4.495247 3.083353 36 37 38 39 36 H 0.000000 37 H 3.404811 0.000000 38 H 4.234433 2.375844 0.000000 39 H 3.924937 3.816429 3.051564 0.000000 Stoichiometry C20H16O3 Framework group CS[SG(O),X(C20H16O2)] Deg. of freedom 56 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723880 0.373723 -1.497088 2 6 0 -0.740386 0.283177 -2.962018 3 6 0 -1.361650 -0.783774 -3.638645 4 6 0 -1.391298 -0.823626 -5.029327 5 6 0 -0.799685 0.200224 -5.775169 6 6 0 -0.171681 1.259679 -5.118470 7 6 0 -0.135706 1.296697 -3.726588 8 1 0 0.361551 2.120024 -3.221168 9 1 0 0.297876 2.055419 -5.689808 10 1 0 -0.821184 0.165830 -6.860894 11 1 0 -1.872566 -1.656966 -5.534079 12 1 0 -1.815221 -1.592962 -3.071785 13 6 0 -1.800235 -0.013160 -0.699978 14 6 0 -1.800235 -0.013160 0.699978 15 6 0 -0.723880 0.373723 1.497088 16 1 0 -0.078865 1.156458 1.105520 17 6 0 -0.740386 0.283177 2.962018 18 6 0 -1.361650 -0.783774 3.638645 19 6 0 -1.391298 -0.823626 5.029327 20 6 0 -0.799685 0.200224 5.775169 21 6 0 -0.171681 1.259679 5.118470 22 6 0 -0.135706 1.296697 3.726588 23 1 0 0.361551 2.120024 3.221168 24 1 0 0.297876 2.055419 5.689808 25 1 0 -0.821184 0.165830 6.860894 26 1 0 -1.872566 -1.656966 5.534079 27 1 0 -1.815221 -1.592962 3.071785 28 6 0 0.856769 -1.107038 0.693956 29 6 0 0.856769 -1.107038 -0.693956 30 6 0 2.063567 -0.373573 -1.139573 31 8 0 2.569930 -0.289062 -2.226386 32 8 0 2.701101 0.134993 0.000000 33 6 0 2.063567 -0.373573 1.139573 34 8 0 2.569930 -0.289062 2.226386 35 1 0 0.445511 -1.873393 -1.333775 36 1 0 0.445511 -1.873393 1.333775 37 1 0 -2.655839 -0.475859 1.187922 38 1 0 -2.655839 -0.475859 -1.187922 39 1 0 -0.078865 1.156458 -1.105520 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5753731 0.1394177 0.1225366 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A' symmetry. There are 185 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 185 symmetry adapted basis functions of A" symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1769.6789499792 Hartrees. NAtoms= 39 NActive= 39 NUniq= 20 SFac= 3.80D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 3.26D-04 NBF= 192 185 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 192 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/246451/Gau-16931.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999687 0.000000 0.000000 -0.025015 Ang= -2.87 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') (A') (A') (A') (A") (A") (A') (A") (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -997.372177124 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004232898 0.009620123 -0.000389231 2 6 0.000682295 0.000003207 0.001781894 3 6 -0.000021321 0.000490879 -0.000411251 4 6 -0.000343574 0.000310112 0.000431627 5 6 0.000399459 -0.000026321 -0.000099676 6 6 -0.000113993 -0.000111108 -0.000035616 7 6 0.000298707 -0.001820221 0.000065382 8 1 -0.000192321 -0.000101890 -0.000144710 9 1 0.000011928 0.000038080 0.000097706 10 1 -0.000035045 -0.000008952 -0.000018054 11 1 -0.000045546 -0.000078457 0.000049799 12 1 -0.000206659 -0.000121415 -0.000417262 13 6 0.003115452 -0.001957460 -0.000762664 14 6 0.003054930 -0.001883940 0.001112438 15 6 -0.004224877 0.009610379 -0.000637752 16 1 -0.000139786 -0.002274713 0.000931519 17 6 0.000795616 -0.000134450 -0.001729046 18 6 -0.000046517 0.000521486 0.000369368 19 6 -0.000314286 0.000274534 -0.000475783 20 6 0.000392145 -0.000017436 0.000126942 21 6 -0.000116329 -0.000108269 0.000036783 22 6 0.000297701 -0.001818998 0.000096555 23 1 -0.000201496 -0.000090745 0.000139552 24 1 0.000018290 0.000030351 -0.000099414 25 1 -0.000036157 -0.000007601 0.000016405 26 1 -0.000042443 -0.000082226 -0.000046339 27 1 -0.000233402 -0.000088928 0.000411305 28 6 0.000051368 -0.002751509 0.000874458 29 6 0.000100619 -0.002811336 -0.000651444 30 6 0.003237326 -0.013703928 -0.001821422 31 8 -0.001462116 0.006942444 0.000346013 32 8 -0.003293166 0.008125376 -0.000424874 33 6 0.003078726 -0.013511268 0.003092342 34 8 -0.001419272 0.006890400 -0.000981375 35 1 0.000544046 0.001851432 0.000519304 36 1 0.000581026 0.001806511 -0.000626412 37 1 0.000087061 -0.000348174 -0.000407401 38 1 0.000059770 -0.000315022 0.000438143 39 1 -0.000085260 -0.002340949 -0.000757811 ------------------------------------------------------------------- Cartesian Forces: Max 0.013703928 RMS 0.002749905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004286173 RMS 0.001052625 Search for a saddle point. Step number 4 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00842 0.00950 0.01164 0.01171 0.01214 Eigenvalues --- 0.01420 0.01673 0.01736 0.01845 0.02003 Eigenvalues --- 0.02026 0.02074 0.02074 0.02093 0.02096 Eigenvalues --- 0.02129 0.02130 0.02137 0.02138 0.02144 Eigenvalues --- 0.02150 0.02150 0.02167 0.02167 0.02170 Eigenvalues --- 0.02170 0.02249 0.02355 0.03314 0.03563 Eigenvalues --- 0.03726 0.03872 0.04150 0.04565 0.05013 Eigenvalues --- 0.06017 0.06669 0.07044 0.07278 0.08025 Eigenvalues --- 0.08215 0.09432 0.10044 0.11351 0.13861 Eigenvalues --- 0.14346 0.15894 0.15932 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.17117 0.20423 Eigenvalues --- 0.21998 0.21998 0.22000 0.22000 0.22875 Eigenvalues --- 0.23463 0.23464 0.24715 0.24744 0.24995 Eigenvalues --- 0.24999 0.32315 0.33673 0.35084 0.35084 Eigenvalues --- 0.35196 0.35196 0.35206 0.35207 0.35223 Eigenvalues --- 0.35223 0.35243 0.35243 0.35244 0.35246 Eigenvalues --- 0.35268 0.35269 0.36145 0.36145 0.36206 Eigenvalues --- 0.36220 0.37648 0.41174 0.41174 0.41610 Eigenvalues --- 0.41734 0.41734 0.44298 0.44944 0.44944 Eigenvalues --- 0.45322 0.45359 0.45360 0.46388 0.46388 Eigenvalues --- 0.46658 0.47014 0.47015 0.48080 1.03838 Eigenvalues --- 1.03843 Eigenvectors required to have negative eigenvalues: R3 R22 D57 D2 D56 1 0.48643 0.48643 -0.18319 0.18319 -0.18265 D1 D50 D11 D100 D102 1 0.18265 -0.16457 0.16457 0.16287 -0.16287 RFO step: Lambda0=4.025657050D-03 Lambda=-4.38329055D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.06061245 RMS(Int)= 0.00098374 Iteration 2 RMS(Cart)= 0.00154380 RMS(Int)= 0.00043375 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00043375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043375 ClnCor: largest displacement from symmetrization is 5.50D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77378 0.00129 0.00000 0.00539 0.00539 2.77916 R2 2.63453 0.00109 0.00000 0.01630 0.01634 2.65087 R3 4.36528 0.00364 0.00000 -0.19847 -0.19850 4.16678 R4 2.05454 0.00050 0.00000 0.00174 0.00174 2.05628 R5 2.66054 -0.00060 0.00000 -0.00280 -0.00280 2.65774 R6 2.65735 -0.00028 0.00000 -0.00180 -0.00180 2.65555 R7 2.62968 0.00033 0.00000 0.00114 0.00114 2.63082 R8 2.05437 0.00004 0.00000 0.00068 0.00068 2.05505 R9 2.64194 -0.00032 0.00000 -0.00085 -0.00085 2.64109 R10 2.05351 -0.00001 0.00000 -0.00007 -0.00007 2.05343 R11 2.63756 0.00009 0.00000 0.00050 0.00050 2.63806 R12 2.05315 -0.00002 0.00000 -0.00004 -0.00004 2.05311 R13 2.63208 0.00010 0.00000 0.00035 0.00035 2.63244 R14 2.05287 0.00004 0.00000 0.00010 0.00010 2.05297 R15 2.05327 0.00023 0.00000 0.00077 0.00077 2.05404 R16 2.64554 -0.00063 0.00000 -0.01837 -0.01830 2.62724 R17 2.05645 0.00012 0.00000 0.00066 0.00066 2.05711 R18 2.63453 0.00109 0.00000 0.01630 0.01634 2.65087 R19 2.05645 0.00012 0.00000 0.00066 0.00066 2.05711 R20 2.05454 0.00050 0.00000 0.00174 0.00174 2.05628 R21 2.77378 0.00129 0.00000 0.00539 0.00539 2.77916 R22 4.36528 0.00364 0.00000 -0.19847 -0.19850 4.16678 R23 2.66054 -0.00060 0.00000 -0.00280 -0.00280 2.65774 R24 2.65735 -0.00028 0.00000 -0.00180 -0.00180 2.65555 R25 2.62968 0.00033 0.00000 0.00114 0.00114 2.63082 R26 2.05437 0.00004 0.00000 0.00068 0.00068 2.05505 R27 2.64194 -0.00032 0.00000 -0.00085 -0.00085 2.64109 R28 2.05351 -0.00001 0.00000 -0.00007 -0.00007 2.05343 R29 2.63756 0.00009 0.00000 0.00050 0.00050 2.63806 R30 2.05315 -0.00002 0.00000 -0.00004 -0.00004 2.05311 R31 2.63208 0.00010 0.00000 0.00035 0.00035 2.63244 R32 2.05287 0.00004 0.00000 0.00010 0.00010 2.05297 R33 2.05327 0.00023 0.00000 0.00077 0.00077 2.05404 R34 2.62277 -0.00075 0.00000 0.02061 0.02069 2.64347 R35 2.79840 0.00050 0.00000 0.00211 0.00216 2.80056 R36 2.04038 0.00057 0.00000 0.00175 0.00175 2.04213 R37 2.79840 0.00050 0.00000 0.00211 0.00216 2.80056 R38 2.04038 0.00057 0.00000 0.00175 0.00175 2.04213 R39 2.27138 -0.00099 0.00000 -0.00063 -0.00063 2.27075 R40 2.64812 -0.00016 0.00000 0.00059 0.00046 2.64858 R41 2.64812 -0.00016 0.00000 0.00059 0.00046 2.64858 R42 2.27138 -0.00099 0.00000 -0.00063 -0.00063 2.27075 A1 2.14699 -0.00015 0.00000 -0.01612 -0.01620 2.13079 A2 1.89140 -0.00141 0.00000 -0.00452 -0.00453 1.88688 A3 1.99383 0.00037 0.00000 0.00054 0.00034 1.99417 A4 1.72300 0.00035 0.00000 0.01714 0.01722 1.74022 A5 2.03970 0.00073 0.00000 -0.00315 -0.00382 2.03588 A6 1.50107 -0.00082 0.00000 0.03023 0.03028 1.53135 A7 2.13100 -0.00085 0.00000 -0.00784 -0.00790 2.12310 A8 2.08672 0.00067 0.00000 0.00544 0.00538 2.09210 A9 2.06536 0.00019 0.00000 0.00267 0.00261 2.06797 A10 2.10760 -0.00002 0.00000 -0.00076 -0.00077 2.10683 A11 2.09162 -0.00047 0.00000 -0.00350 -0.00350 2.08812 A12 2.08391 0.00048 0.00000 0.00428 0.00428 2.08819 A13 2.09804 -0.00005 0.00000 -0.00096 -0.00097 2.09708 A14 2.08932 0.00009 0.00000 0.00081 0.00081 2.09013 A15 2.09581 -0.00003 0.00000 0.00013 0.00013 2.09594 A16 2.08896 0.00000 0.00000 0.00072 0.00071 2.08967 A17 2.09619 0.00004 0.00000 -0.00022 -0.00022 2.09597 A18 2.09799 -0.00004 0.00000 -0.00057 -0.00057 2.09742 A19 2.09668 -0.00006 0.00000 -0.00014 -0.00015 2.09653 A20 2.09792 -0.00006 0.00000 -0.00040 -0.00040 2.09752 A21 2.08856 0.00012 0.00000 0.00054 0.00054 2.08910 A22 2.10956 -0.00007 0.00000 -0.00179 -0.00180 2.10776 A23 2.08291 -0.00001 0.00000 0.00060 0.00060 2.08352 A24 2.09071 0.00008 0.00000 0.00118 0.00118 2.09188 A25 2.17945 -0.00084 0.00000 -0.01745 -0.01759 2.16186 A26 2.05856 -0.00006 0.00000 0.00328 0.00332 2.06188 A27 2.03575 0.00093 0.00000 0.01271 0.01276 2.04851 A28 2.17945 -0.00084 0.00000 -0.01745 -0.01759 2.16186 A29 2.03575 0.00093 0.00000 0.01271 0.01276 2.04851 A30 2.05856 -0.00006 0.00000 0.00328 0.00332 2.06188 A31 2.03970 0.00073 0.00000 -0.00315 -0.00382 2.03588 A32 2.14699 -0.00015 0.00000 -0.01612 -0.01620 2.13079 A33 1.72300 0.00035 0.00000 0.01714 0.01722 1.74022 A34 1.99383 0.00037 0.00000 0.00054 0.00034 1.99417 A35 1.50107 -0.00082 0.00000 0.03023 0.03028 1.53135 A36 1.89140 -0.00141 0.00000 -0.00452 -0.00453 1.88688 A37 2.13100 -0.00085 0.00000 -0.00784 -0.00790 2.12310 A38 2.08672 0.00067 0.00000 0.00544 0.00538 2.09210 A39 2.06536 0.00019 0.00000 0.00267 0.00261 2.06797 A40 2.10760 -0.00002 0.00000 -0.00076 -0.00077 2.10683 A41 2.09162 -0.00047 0.00000 -0.00350 -0.00350 2.08812 A42 2.08391 0.00048 0.00000 0.00428 0.00428 2.08819 A43 2.09804 -0.00005 0.00000 -0.00096 -0.00097 2.09708 A44 2.08932 0.00009 0.00000 0.00081 0.00081 2.09013 A45 2.09581 -0.00003 0.00000 0.00013 0.00013 2.09594 A46 2.08896 0.00000 0.00000 0.00072 0.00071 2.08967 A47 2.09619 0.00004 0.00000 -0.00022 -0.00022 2.09597 A48 2.09799 -0.00004 0.00000 -0.00057 -0.00057 2.09742 A49 2.09668 -0.00006 0.00000 -0.00014 -0.00015 2.09653 A50 2.09792 -0.00006 0.00000 -0.00040 -0.00040 2.09752 A51 2.08856 0.00012 0.00000 0.00054 0.00054 2.08910 A52 2.10956 -0.00007 0.00000 -0.00179 -0.00180 2.10776 A53 2.08291 -0.00001 0.00000 0.00060 0.00060 2.08352 A54 2.09071 0.00008 0.00000 0.00118 0.00118 2.09188 A55 1.92589 -0.00059 0.00000 0.00516 0.00522 1.93111 A56 1.70672 -0.00119 0.00000 0.01163 0.01159 1.71832 A57 1.55912 -0.00001 0.00000 0.03700 0.03726 1.59638 A58 1.87645 -0.00023 0.00000 -0.00621 -0.00616 1.87029 A59 2.20505 0.00066 0.00000 -0.01150 -0.01243 2.19262 A60 2.07560 0.00047 0.00000 -0.01215 -0.01307 2.06252 A61 1.92589 -0.00059 0.00000 0.00516 0.00522 1.93111 A62 1.70672 -0.00119 0.00000 0.01163 0.01159 1.71832 A63 1.55912 -0.00001 0.00000 0.03700 0.03726 1.59638 A64 1.87645 -0.00023 0.00000 -0.00621 -0.00616 1.87029 A65 2.20505 0.00066 0.00000 -0.01150 -0.01243 2.19262 A66 2.07560 0.00047 0.00000 -0.01215 -0.01307 2.06252 A67 2.27869 -0.00060 0.00000 0.00411 0.00141 2.28010 A68 1.88157 0.00048 0.00000 0.00420 0.00206 1.88364 A69 2.11545 0.00079 0.00000 0.00669 0.00399 2.11944 A70 1.89929 -0.00092 0.00000 -0.00794 -0.00758 1.89171 A71 1.88157 0.00048 0.00000 0.00420 0.00206 1.88364 A72 2.27869 -0.00060 0.00000 0.00411 0.00141 2.28010 A73 2.11545 0.00079 0.00000 0.00669 0.00399 2.11944 D1 -0.64954 0.00177 0.00000 -0.08588 -0.08590 -0.73544 D2 2.47684 0.00220 0.00000 -0.06470 -0.06474 2.41210 D3 1.33963 0.00093 0.00000 -0.07698 -0.07696 1.26267 D4 -1.81717 0.00137 0.00000 -0.05580 -0.05580 -1.87298 D5 2.97947 -0.00055 0.00000 -0.04399 -0.04396 2.93551 D6 -0.17733 -0.00012 0.00000 -0.02281 -0.02280 -0.20014 D7 3.07685 -0.00063 0.00000 -0.01231 -0.01230 3.06456 D8 0.08774 -0.00101 0.00000 -0.00188 -0.00198 0.08577 D9 1.00554 0.00100 0.00000 -0.01199 -0.01181 0.99373 D10 -1.98357 0.00063 0.00000 -0.00157 -0.00149 -1.98507 D11 -0.56395 0.00164 0.00000 -0.05439 -0.05422 -0.61816 D12 2.73013 0.00127 0.00000 -0.04397 -0.04390 2.68623 D13 -3.08603 -0.00046 0.00000 0.00414 0.00426 -3.08177 D14 1.24235 0.00050 0.00000 0.00419 0.00417 1.24651 D15 -0.83661 0.00010 0.00000 0.01019 0.01020 -0.82641 D16 -0.83144 -0.00110 0.00000 -0.00709 -0.00705 -0.83849 D17 -2.78625 -0.00013 0.00000 -0.00704 -0.00714 -2.79340 D18 1.41798 -0.00054 0.00000 -0.00104 -0.00111 1.41686 D19 1.20343 -0.00048 0.00000 -0.00617 -0.00591 1.19752 D20 -0.75138 0.00049 0.00000 -0.00612 -0.00600 -0.75738 D21 -2.83034 0.00009 0.00000 -0.00012 0.00003 -2.83030 D22 3.11176 0.00016 0.00000 0.00539 0.00532 3.11709 D23 -0.04131 0.00018 0.00000 0.00738 0.00732 -0.03399 D24 -0.01480 -0.00027 0.00000 -0.01557 -0.01558 -0.03037 D25 3.11532 -0.00025 0.00000 -0.01358 -0.01358 3.10174 D26 -3.10638 -0.00018 0.00000 -0.00470 -0.00479 -3.11117 D27 0.03072 -0.00016 0.00000 -0.00720 -0.00727 0.02345 D28 0.02058 0.00022 0.00000 0.01559 0.01561 0.03619 D29 -3.12551 0.00024 0.00000 0.01309 0.01313 -3.11238 D30 0.00145 0.00014 0.00000 0.00622 0.00620 0.00765 D31 3.13806 0.00003 0.00000 0.00151 0.00151 3.13957 D32 -3.12871 0.00013 0.00000 0.00429 0.00426 -3.12446 D33 0.00789 0.00002 0.00000 -0.00042 -0.00044 0.00745 D34 0.00653 0.00004 0.00000 0.00343 0.00343 0.00996 D35 3.13832 -0.00006 0.00000 -0.00369 -0.00368 3.13464 D36 -3.13006 0.00014 0.00000 0.00816 0.00814 -3.12191 D37 0.00174 0.00005 0.00000 0.00104 0.00103 0.00276 D38 -0.00081 -0.00008 0.00000 -0.00341 -0.00340 -0.00420 D39 3.13271 -0.00008 0.00000 -0.00446 -0.00446 3.12826 D40 -3.13259 0.00001 0.00000 0.00372 0.00372 -3.12887 D41 0.00093 0.00001 0.00000 0.00267 0.00266 0.00359 D42 -0.01299 -0.00005 0.00000 -0.00627 -0.00627 -0.01927 D43 3.13311 -0.00007 0.00000 -0.00375 -0.00378 3.12934 D44 3.13663 -0.00005 0.00000 -0.00522 -0.00521 3.13141 D45 -0.00045 -0.00007 0.00000 -0.00270 -0.00272 -0.00317 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -2.99091 -0.00029 0.00000 0.01101 0.01097 -2.97994 D48 2.99091 0.00029 0.00000 -0.01101 -0.01097 2.97994 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.56395 -0.00164 0.00000 0.05439 0.05422 0.61816 D51 -3.07685 0.00063 0.00000 0.01231 0.01230 -3.06456 D52 -1.00554 -0.00100 0.00000 0.01199 0.01181 -0.99373 D53 -2.73013 -0.00127 0.00000 0.04397 0.04390 -2.68623 D54 -0.08774 0.00101 0.00000 0.00188 0.00198 -0.08577 D55 1.98357 -0.00063 0.00000 0.00157 0.00149 1.98507 D56 0.64954 -0.00177 0.00000 0.08588 0.08590 0.73544 D57 -2.47684 -0.00220 0.00000 0.06470 0.06474 -2.41210 D58 -2.97947 0.00055 0.00000 0.04399 0.04396 -2.93551 D59 0.17733 0.00012 0.00000 0.02281 0.02280 0.20014 D60 -1.33963 -0.00093 0.00000 0.07698 0.07696 -1.26267 D61 1.81717 -0.00137 0.00000 0.05580 0.05580 1.87298 D62 0.83144 0.00110 0.00000 0.00709 0.00705 0.83849 D63 2.78625 0.00013 0.00000 0.00704 0.00714 2.79340 D64 -1.41798 0.00054 0.00000 0.00104 0.00111 -1.41686 D65 -1.20343 0.00048 0.00000 0.00617 0.00591 -1.19752 D66 0.75138 -0.00049 0.00000 0.00612 0.00600 0.75738 D67 2.83034 -0.00009 0.00000 0.00012 -0.00003 2.83030 D68 3.08603 0.00046 0.00000 -0.00414 -0.00426 3.08177 D69 -1.24235 -0.00050 0.00000 -0.00419 -0.00417 -1.24651 D70 0.83661 -0.00010 0.00000 -0.01019 -0.01020 0.82641 D71 -3.11176 -0.00016 0.00000 -0.00539 -0.00532 -3.11709 D72 0.04131 -0.00018 0.00000 -0.00738 -0.00732 0.03399 D73 0.01480 0.00027 0.00000 0.01557 0.01558 0.03037 D74 -3.11532 0.00025 0.00000 0.01358 0.01358 -3.10174 D75 3.10638 0.00018 0.00000 0.00470 0.00479 3.11117 D76 -0.03072 0.00016 0.00000 0.00720 0.00727 -0.02345 D77 -0.02058 -0.00022 0.00000 -0.01559 -0.01561 -0.03619 D78 3.12551 -0.00024 0.00000 -0.01309 -0.01313 3.11238 D79 -0.00145 -0.00014 0.00000 -0.00622 -0.00620 -0.00765 D80 -3.13806 -0.00003 0.00000 -0.00151 -0.00151 -3.13957 D81 3.12871 -0.00013 0.00000 -0.00429 -0.00426 3.12446 D82 -0.00789 -0.00002 0.00000 0.00042 0.00044 -0.00745 D83 -0.00653 -0.00004 0.00000 -0.00343 -0.00343 -0.00996 D84 -3.13832 0.00006 0.00000 0.00369 0.00368 -3.13464 D85 3.13006 -0.00014 0.00000 -0.00816 -0.00814 3.12191 D86 -0.00174 -0.00005 0.00000 -0.00104 -0.00103 -0.00276 D87 0.00081 0.00008 0.00000 0.00341 0.00340 0.00420 D88 -3.13271 0.00008 0.00000 0.00446 0.00446 -3.12826 D89 3.13259 -0.00001 0.00000 -0.00372 -0.00372 3.12887 D90 -0.00093 -0.00001 0.00000 -0.00267 -0.00266 -0.00359 D91 0.01299 0.00005 0.00000 0.00627 0.00627 0.01927 D92 -3.13311 0.00007 0.00000 0.00375 0.00378 -3.12934 D93 -3.13663 0.00005 0.00000 0.00522 0.00521 -3.13141 D94 0.00045 0.00007 0.00000 0.00270 0.00272 0.00317 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 1.84269 -0.00173 0.00000 0.01266 0.01266 1.85535 D97 -1.83105 0.00013 0.00000 -0.04847 -0.04826 -1.87931 D98 -1.84269 0.00173 0.00000 -0.01266 -0.01266 -1.85535 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 2.60944 0.00186 0.00000 -0.06113 -0.06091 2.54853 D101 1.83105 -0.00013 0.00000 0.04847 0.04826 1.87931 D102 -2.60944 -0.00186 0.00000 0.06113 0.06091 -2.54853 D103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D104 -1.91685 0.00293 0.00000 0.04073 0.04069 -1.87616 D105 1.35757 -0.00310 0.00000 -0.09256 -0.09260 1.26497 D106 0.07763 0.00174 0.00000 0.04928 0.04927 0.12690 D107 -2.93113 -0.00429 0.00000 -0.08402 -0.08402 -3.01515 D108 2.73339 0.00353 0.00000 -0.00647 -0.00631 2.72708 D109 -0.27537 -0.00250 0.00000 -0.13976 -0.13960 -0.41497 D110 -1.35757 0.00310 0.00000 0.09256 0.09260 -1.26497 D111 1.91685 -0.00293 0.00000 -0.04073 -0.04069 1.87616 D112 2.93113 0.00429 0.00000 0.08402 0.08402 3.01515 D113 -0.07763 -0.00174 0.00000 -0.04928 -0.04927 -0.12690 D114 0.27537 0.00250 0.00000 0.13976 0.13960 0.41497 D115 -2.73339 -0.00353 0.00000 0.00647 0.00631 -2.72708 D116 0.12743 0.00280 0.00000 0.08070 0.08077 0.20820 D117 -2.89625 -0.00243 0.00000 -0.03741 -0.03756 -2.93380 D118 -0.12743 -0.00280 0.00000 -0.08070 -0.08077 -0.20820 D119 2.89625 0.00243 0.00000 0.03741 0.03756 2.93380 Item Value Threshold Converged? Maximum Force 0.004286 0.000450 NO RMS Force 0.001053 0.000300 NO Maximum Displacement 0.230557 0.001800 NO RMS Displacement 0.060742 0.001200 NO Predicted change in Energy= 6.303038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113418 -0.051306 -0.025493 2 6 0 -0.068853 -0.045227 1.444488 3 6 0 1.137793 -0.214722 2.146829 4 6 0 1.161971 -0.176713 3.538271 5 6 0 -0.020754 0.022318 4.255799 6 6 0 -1.228671 0.170974 3.571943 7 6 0 -1.254016 0.126102 2.179871 8 1 0 -2.198501 0.230906 1.652207 9 1 0 -2.154126 0.313636 4.122768 10 1 0 -0.001682 0.045344 5.341848 11 1 0 2.102707 -0.311414 4.065183 12 1 0 2.060444 -0.386065 1.597305 13 6 0 0.850510 0.607666 -0.802917 14 6 0 0.895326 0.553226 -2.191402 15 6 0 -0.018206 -0.166965 -2.975350 16 1 0 -1.046377 -0.199512 -2.620596 17 6 0 0.120929 -0.275766 -4.435374 18 6 0 1.369862 -0.496628 -5.043152 19 6 0 1.483678 -0.567506 -6.428851 20 6 0 0.350113 -0.428192 -7.234407 21 6 0 -0.898950 -0.229554 -6.643472 22 6 0 -1.013988 -0.165472 -5.256684 23 1 0 -1.990221 -0.022103 -4.800745 24 1 0 -1.786656 -0.132748 -7.262209 25 1 0 0.439131 -0.490134 -8.315443 26 1 0 2.456044 -0.740631 -6.881946 27 1 0 2.254781 -0.622135 -4.423647 28 6 0 0.252165 -2.176678 -2.109427 29 6 0 0.207072 -2.121902 -0.712364 30 6 0 -1.094470 -2.694064 -0.294137 31 8 0 -1.519298 -2.955777 0.798994 32 8 0 -1.857458 -2.919184 -1.448073 33 6 0 -1.021188 -2.783083 -2.564553 34 8 0 -1.375410 -3.130564 -3.658945 35 1 0 1.052804 -2.240115 -0.050126 36 1 0 1.138481 -2.344191 -2.704558 37 1 0 1.772365 0.973232 -2.680682 38 1 0 1.695283 1.066867 -0.292535 39 1 0 -1.116693 -0.114097 -0.442078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470669 0.000000 3 C 2.512213 1.406416 0.000000 4 C 3.787184 2.432313 1.392171 0.000000 5 C 4.282928 2.812533 2.417886 1.397605 0.000000 6 C 3.772896 2.432691 2.789240 2.416028 1.396002 7 C 2.489191 1.405259 2.416196 2.788179 2.416854 8 H 2.691078 2.157498 3.402072 3.875070 3.400703 9 H 4.637429 3.413258 3.875594 3.402732 2.157276 10 H 5.369375 3.898992 3.402086 2.157844 1.086461 11 H 4.659667 3.413880 2.149533 1.086630 2.157961 12 H 2.733352 2.161812 1.087483 2.149053 3.400845 13 C 1.402779 2.514424 3.075687 4.422462 5.166463 14 C 2.464586 3.808869 4.412344 5.782133 6.533565 15 C 2.953658 4.421804 5.251221 6.619680 7.233626 16 H 2.761691 4.183810 5.243965 6.542856 6.955999 17 C 4.421804 5.887439 6.660566 8.041927 8.697437 18 C 5.251221 6.660566 7.199246 8.589900 9.416666 19 C 6.619680 8.041927 8.589900 9.979967 10.806153 20 C 7.233626 8.697437 9.416666 10.806153 11.505013 21 C 6.666819 8.132535 9.023188 10.388363 10.937493 22 C 5.309370 6.768563 7.710032 9.060141 9.566039 23 H 5.130914 6.534151 7.621703 8.916244 9.268320 24 H 7.428082 8.874969 9.853380 11.195834 11.653624 25 H 8.319924 9.783263 10.489190 11.879868 12.590084 26 H 7.354471 8.728585 9.139647 10.515396 11.435295 27 H 5.027719 6.337752 6.677185 8.048899 8.995896 28 C 2.998938 4.156494 4.769624 6.060041 6.739893 29 C 2.204965 3.006779 3.560696 4.771110 5.415923 30 C 2.831749 3.330322 4.133818 5.110375 5.406802 31 O 3.330500 3.315381 4.048477 4.734558 4.802517 32 O 3.645563 4.452600 5.404532 6.442184 6.675333 33 C 3.838421 4.947242 5.784012 6.985973 7.442335 34 O 4.927111 6.105032 6.966013 8.183120 8.626640 35 H 2.480235 2.882624 2.989323 4.140789 4.981176 36 H 3.741918 4.894636 5.298168 6.608435 7.442496 37 H 3.414071 4.630807 5.011864 6.353765 7.227329 38 H 2.143133 2.714070 2.811363 4.062756 4.972243 39 H 1.088139 2.159129 3.434424 4.586873 4.825944 6 7 8 9 10 6 C 0.000000 7 C 1.393026 0.000000 8 H 2.151639 1.086952 0.000000 9 H 1.086383 2.149469 2.472343 0.000000 10 H 2.157278 3.401906 4.298128 2.488203 0.000000 11 H 3.402067 3.874715 4.961548 4.302863 2.487087 12 H 3.876566 3.404019 4.303752 4.962877 4.296520 13 C 4.863445 3.682113 3.932691 5.777254 6.229011 14 C 6.154156 4.889799 4.944592 7.016075 7.603449 15 C 6.666819 5.309370 5.130914 7.428082 8.319924 16 H 6.206290 4.815976 4.446291 6.852984 8.034418 17 C 8.132535 6.768563 6.534151 8.874969 9.783263 18 C 9.023188 7.710032 7.621703 9.853380 10.489190 19 C 10.388363 9.060141 8.916244 11.195834 11.879868 20 C 10.937493 9.566039 9.268320 11.653624 12.590084 21 C 10.228580 8.837643 8.409468 10.852762 12.022003 22 C 8.837643 7.446138 7.020895 9.460633 10.648854 23 H 8.409468 7.020895 6.461269 8.931331 10.335911 24 H 10.852762 9.460633 8.931331 11.399648 12.731068 25 H 12.022003 10.648854 10.335911 12.731068 13.674891 26 H 11.121688 9.830173 9.769363 11.977849 12.493171 27 H 8.757449 7.515182 7.581253 9.662056 10.045001 28 C 6.323156 5.096023 5.094322 7.129667 7.779673 29 C 5.066944 3.943770 4.112625 5.906404 6.433819 30 C 4.813837 3.754931 3.682743 5.447768 6.361043 31 O 4.189305 3.387502 3.368120 4.705267 5.652204 32 O 5.928323 4.774923 4.432958 6.447745 7.637759 33 C 6.813669 5.570200 5.315192 7.456104 8.458758 34 O 7.950310 6.686731 6.339187 8.545406 9.643018 35 H 4.913030 3.986639 4.424350 5.849708 5.950517 36 H 7.164071 5.973611 6.062011 8.032289 8.470802 37 H 6.981773 5.788055 5.923914 7.882850 8.268568 38 H 4.928115 3.961842 4.431976 5.905947 5.972393 39 H 4.025688 2.636506 2.382303 4.700748 5.892578 11 12 13 14 15 11 H 0.000000 12 H 2.469369 0.000000 13 C 5.109903 2.865747 0.000000 14 C 6.430415 4.073582 1.390275 0.000000 15 C 7.354471 5.027719 2.464586 1.402779 0.000000 16 H 7.391137 5.241930 2.748395 2.126272 1.088139 17 C 8.728585 6.337752 3.808869 2.514424 1.470669 18 C 9.139647 6.677185 4.412344 3.075687 2.512213 19 C 10.515396 8.048899 5.782133 4.422462 3.787184 20 C 11.435295 8.995896 6.533565 5.166463 4.282928 21 C 11.121688 8.757449 6.154156 4.863445 3.772896 22 C 9.830173 7.515182 4.889799 3.682113 2.489191 23 H 9.769363 7.581253 4.944592 3.932691 2.691078 24 H 11.977849 9.662056 7.016075 5.777254 4.637429 25 H 12.493171 10.045001 7.603449 6.229011 5.369375 26 H 10.961237 8.495876 6.430415 5.109903 4.659667 27 H 8.495876 6.028711 4.073582 2.865747 2.733352 28 C 6.710404 4.496224 3.133298 2.805842 2.204965 29 C 5.449427 3.432592 2.805842 3.133298 2.998938 30 C 5.907845 4.342568 3.865647 4.254855 3.838421 31 O 5.547933 4.478311 4.569489 5.204419 4.927111 32 O 7.271820 5.571443 4.493105 4.493105 3.645563 33 C 7.734422 5.706419 4.254855 3.865647 2.831749 34 O 8.927881 6.853141 5.204419 4.569489 3.330500 35 H 4.664542 2.677101 2.952537 3.523155 3.741918 36 H 7.133814 4.815630 3.523155 2.952537 2.480235 37 H 6.875038 4.497983 2.123548 1.088576 2.143133 38 H 4.588612 2.411607 1.088576 2.123548 3.414071 39 H 5.542461 3.785135 2.126272 2.748395 2.761691 16 17 18 19 20 16 H 0.000000 17 C 2.159129 0.000000 18 C 3.434424 1.406416 0.000000 19 C 4.586873 2.432313 1.392171 0.000000 20 C 4.825944 2.812533 2.417886 1.397605 0.000000 21 C 4.025688 2.432691 2.789240 2.416028 1.396002 22 C 2.636506 1.405259 2.416196 2.788179 2.416854 23 H 2.382303 2.157498 3.402072 3.875070 3.400703 24 H 4.700748 3.413258 3.875594 3.402732 2.157276 25 H 5.892578 3.898992 3.402086 2.157844 1.086461 26 H 5.542461 3.413880 2.149533 1.086630 2.157961 27 H 3.785135 2.161812 1.087483 2.149053 3.400845 28 C 2.420060 3.006779 3.560696 4.771110 5.415923 29 C 2.984638 4.156494 4.769624 6.060041 6.739893 30 C 3.411380 4.947242 5.784012 6.985973 7.442335 31 O 4.417493 6.105032 6.966013 8.183120 8.626640 32 O 3.070713 4.452600 5.404532 6.442184 6.675333 33 C 2.584301 3.330322 4.133818 5.110375 5.406802 34 O 3.126899 3.315381 4.048477 4.734558 4.802517 35 H 3.895888 4.894636 5.298168 6.608435 7.442496 36 H 3.062727 2.882624 2.989323 4.140789 4.981176 37 H 3.053563 2.714070 2.811363 4.062756 4.972243 38 H 3.813173 4.630807 5.011864 6.353765 7.227329 39 H 2.181326 4.183810 5.243965 6.542856 6.955999 21 22 23 24 25 21 C 0.000000 22 C 1.393026 0.000000 23 H 2.151639 1.086952 0.000000 24 H 1.086383 2.149469 2.472343 0.000000 25 H 2.157278 3.401906 4.298128 2.488203 0.000000 26 H 3.402067 3.874715 4.961548 4.302863 2.487087 27 H 3.876566 3.404019 4.303752 4.962877 4.296520 28 C 5.066944 3.943770 4.112625 5.906404 6.433819 29 C 6.323156 5.096023 5.094322 7.129667 7.779673 30 C 6.813669 5.570200 5.315192 7.456104 8.458758 31 O 7.950310 6.686731 6.339187 8.545406 9.643018 32 O 5.928323 4.774923 4.432958 6.447745 7.637759 33 C 4.813837 3.754931 3.682743 5.447768 6.361043 34 O 4.189305 3.387502 3.368120 4.705267 5.652204 35 H 7.164071 5.973611 6.062011 8.032289 8.470802 36 H 4.913030 3.986639 4.424350 5.849708 5.950517 37 H 4.928115 3.961842 4.431976 5.905947 5.972393 38 H 6.981773 5.788055 5.923914 7.882850 8.268568 39 H 6.206290 4.815976 4.446291 6.852984 8.034418 26 27 28 29 30 26 H 0.000000 27 H 2.469369 0.000000 28 C 5.449427 3.432592 0.000000 29 C 6.710404 4.496224 1.398863 0.000000 30 C 7.734422 5.706419 2.318704 1.481990 0.000000 31 O 8.927881 6.853141 3.493421 2.441292 1.201628 32 O 7.271820 5.571443 2.332212 2.332212 1.401570 33 C 5.907845 4.342568 1.481990 2.318704 2.273342 34 O 5.547933 4.478311 2.441292 3.493421 3.404613 35 H 7.133814 4.815630 2.210377 1.080646 2.208256 36 H 4.664542 2.677101 1.080646 2.210377 3.304331 37 H 4.588612 2.411607 3.543906 3.988016 5.231004 38 H 6.875038 4.497983 3.988016 3.543906 4.682662 39 H 7.391137 5.241930 2.984638 2.420060 2.584301 31 32 33 34 35 31 O 0.000000 32 O 2.272665 0.000000 33 C 3.404613 1.401570 0.000000 34 O 4.463684 2.272665 1.201628 0.000000 35 H 2.801586 3.299245 3.304331 4.439899 0.000000 36 H 4.439899 3.299245 2.208256 2.801586 2.657853 37 H 6.195184 5.463135 4.682662 5.263709 4.214641 38 H 5.263709 5.463135 5.231004 6.195184 3.377525 39 H 3.126899 3.070713 3.411380 4.417493 3.062727 36 37 38 39 36 H 0.000000 37 H 3.377525 0.000000 38 H 4.214641 2.391225 0.000000 39 H 3.895888 3.813173 3.053563 0.000000 Stoichiometry C20H16O3 Framework group CS[SG(O),X(C20H16O2)] Deg. of freedom 56 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.689051 0.398434 -1.476829 2 6 0 -0.703874 0.294129 -2.943720 3 6 0 -1.292875 -0.801715 -3.599623 4 6 0 -1.321627 -0.866617 -4.989983 5 6 0 -0.754156 0.157997 -5.752507 6 6 0 -0.147603 1.241322 -5.114290 7 6 0 -0.112695 1.303027 -3.723069 8 1 0 0.370745 2.142824 -3.230634 9 1 0 0.306701 2.035668 -5.699824 10 1 0 -0.771440 0.103160 -6.837446 11 1 0 -1.779035 -1.721496 -5.480619 12 1 0 -1.722664 -1.611260 -3.014356 13 6 0 -1.806588 0.070016 -0.695137 14 6 0 -1.806588 0.070016 0.695137 15 6 0 -0.689051 0.398434 1.476829 16 1 0 -0.035432 1.177988 1.090663 17 6 0 -0.703874 0.294129 2.943720 18 6 0 -1.292875 -0.801715 3.599623 19 6 0 -1.321627 -0.866617 4.989983 20 6 0 -0.754156 0.157997 5.752507 21 6 0 -0.147603 1.241322 5.114290 22 6 0 -0.112695 1.303027 3.723069 23 1 0 0.370745 2.142824 3.230634 24 1 0 0.306701 2.035668 5.699824 25 1 0 -0.771440 0.103160 6.837446 26 1 0 -1.779035 -1.721496 5.480619 27 1 0 -1.722664 -1.611260 3.014356 28 6 0 0.754646 -1.075766 0.699431 29 6 0 0.754646 -1.075766 -0.699431 30 6 0 2.003786 -0.408860 -1.136671 31 8 0 2.482187 -0.283791 -2.231842 32 8 0 2.632159 0.117947 0.000000 33 6 0 2.003786 -0.408860 1.136671 34 8 0 2.482187 -0.283791 2.231842 35 1 0 0.343323 -1.851876 -1.328926 36 1 0 0.343323 -1.851876 1.328926 37 1 0 -2.678113 -0.348272 1.195612 38 1 0 -2.678113 -0.348272 -1.195612 39 1 0 -0.035432 1.177988 -1.090663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6048804 0.1405268 0.1247707 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A' symmetry. There are 185 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 185 symmetry adapted basis functions of A" symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1782.7244923580 Hartrees. NAtoms= 39 NActive= 39 NUniq= 20 SFac= 3.80D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 3.26D-04 NBF= 192 185 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 192 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/246451/Gau-16931.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003616 Ang= 0.41 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') (A') (A') (A') (A") (A") (A') (A") (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -997.372187633 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005591493 -0.000679807 -0.001034036 2 6 -0.000132098 -0.001555956 0.002307558 3 6 0.000134215 0.001762357 -0.000142081 4 6 -0.000105608 -0.000078534 0.000201884 5 6 0.000025722 -0.000273448 -0.000140683 6 6 0.000073471 -0.000138088 0.000140482 7 6 0.000292432 -0.000792030 -0.000263599 8 1 0.000114029 0.000045448 0.000033884 9 1 0.000015284 -0.000058456 0.000058070 10 1 0.000004285 0.000184600 0.000008876 11 1 -0.000004073 -0.000020519 0.000042504 12 1 0.000002085 0.000260210 -0.000023514 13 6 0.005718113 0.000682492 -0.005110603 14 6 0.005378894 0.001094559 0.005399103 15 6 -0.005648167 -0.000610961 0.000721865 16 1 -0.000157728 0.000411715 -0.000125081 17 6 0.000012827 -0.001732003 -0.002182493 18 6 0.000129237 0.001768404 0.000012150 19 6 -0.000092588 -0.000094350 -0.000201502 20 6 0.000015920 -0.000261541 0.000163003 21 6 0.000082015 -0.000148467 -0.000124228 22 6 0.000272852 -0.000768245 0.000343020 23 1 0.000116088 0.000042946 -0.000029922 24 1 0.000018843 -0.000062780 -0.000052216 25 1 0.000005314 0.000183351 -0.000022993 26 1 -0.000001379 -0.000023790 -0.000040942 27 1 0.000001224 0.000261256 0.000003175 28 6 0.000794922 -0.000544404 -0.007930635 29 6 0.000281262 0.000079564 0.007983596 30 6 -0.001797074 -0.001487928 0.000951818 31 8 0.000086352 0.001383730 -0.000572364 32 8 0.001239550 0.000472557 0.000021481 33 6 -0.001735811 -0.001562348 -0.000946252 34 8 0.000052813 0.001424472 0.000466752 35 1 0.000771631 0.000305649 -0.000273447 36 1 0.000753192 0.000328047 0.000297817 37 1 -0.000470466 -0.000121652 -0.000339744 38 1 -0.000491671 -0.000095893 0.000317219 39 1 -0.000164415 0.000419838 0.000082080 ------------------------------------------------------------------- Cartesian Forces: Max 0.007983596 RMS 0.001747867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006170538 RMS 0.000807715 Search for a saddle point. Step number 5 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01762 0.00950 0.01166 0.01214 0.01353 Eigenvalues --- 0.01465 0.01673 0.01767 0.01835 0.02003 Eigenvalues --- 0.02054 0.02074 0.02074 0.02093 0.02099 Eigenvalues --- 0.02129 0.02133 0.02137 0.02138 0.02143 Eigenvalues --- 0.02150 0.02151 0.02167 0.02168 0.02170 Eigenvalues --- 0.02170 0.02250 0.02354 0.03313 0.03553 Eigenvalues --- 0.03750 0.04122 0.04145 0.04715 0.05008 Eigenvalues --- 0.06010 0.06664 0.07013 0.07233 0.07996 Eigenvalues --- 0.08195 0.09386 0.10027 0.11327 0.13848 Eigenvalues --- 0.14301 0.15882 0.15924 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.17046 0.20404 Eigenvalues --- 0.21998 0.21998 0.22000 0.22000 0.22843 Eigenvalues --- 0.23464 0.23465 0.24989 0.25000 0.25000 Eigenvalues --- 0.25017 0.32307 0.33668 0.35084 0.35084 Eigenvalues --- 0.35196 0.35196 0.35206 0.35207 0.35223 Eigenvalues --- 0.35223 0.35243 0.35243 0.35244 0.35246 Eigenvalues --- 0.35268 0.35269 0.36145 0.36145 0.36206 Eigenvalues --- 0.36213 0.37630 0.41174 0.41174 0.41605 Eigenvalues --- 0.41734 0.41734 0.44288 0.44944 0.44944 Eigenvalues --- 0.45303 0.45359 0.45359 0.46388 0.46389 Eigenvalues --- 0.46649 0.47014 0.47015 0.48069 1.03838 Eigenvalues --- 1.03842 Eigenvectors required to have negative eigenvalues: R3 R22 D50 D11 D100 1 0.53415 0.53415 -0.16214 0.16214 0.16010 D102 D114 D109 D2 D57 1 -0.16010 -0.14002 0.14002 0.13973 -0.13973 RFO step: Lambda0=8.786407213D-07 Lambda=-1.36962355D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04239261 RMS(Int)= 0.00043399 Iteration 2 RMS(Cart)= 0.00074229 RMS(Int)= 0.00002271 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00002271 ClnCor: largest displacement from symmetrization is 1.23D-08 for atom 36. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77916 0.00223 0.00000 0.00562 0.00562 2.78478 R2 2.65087 0.00510 0.00000 0.00943 0.00943 2.66029 R3 4.16678 -0.00049 0.00000 -0.03413 -0.03413 4.13265 R4 2.05628 0.00010 0.00000 -0.00074 -0.00074 2.05554 R5 2.65774 -0.00006 0.00000 0.00034 0.00034 2.65808 R6 2.65555 -0.00044 0.00000 -0.00071 -0.00071 2.65484 R7 2.63082 0.00014 0.00000 0.00003 0.00003 2.63085 R8 2.05505 -0.00003 0.00000 -0.00015 -0.00015 2.05489 R9 2.64109 -0.00022 0.00000 -0.00036 -0.00036 2.64073 R10 2.05343 0.00002 0.00000 0.00006 0.00006 2.05349 R11 2.63806 -0.00014 0.00000 -0.00050 -0.00050 2.63756 R12 2.05311 0.00001 0.00000 0.00004 0.00004 2.05316 R13 2.63244 0.00016 0.00000 0.00024 0.00024 2.63268 R14 2.05297 0.00001 0.00000 -0.00003 -0.00003 2.05294 R15 2.05404 -0.00011 0.00000 -0.00076 -0.00076 2.05328 R16 2.62724 -0.00256 0.00000 -0.00725 -0.00725 2.61999 R17 2.05711 -0.00027 0.00000 -0.00107 -0.00107 2.05604 R18 2.65087 0.00510 0.00000 0.00943 0.00943 2.66029 R19 2.05711 -0.00027 0.00000 -0.00107 -0.00107 2.05604 R20 2.05628 0.00010 0.00000 -0.00074 -0.00074 2.05554 R21 2.77916 0.00223 0.00000 0.00562 0.00562 2.78478 R22 4.16678 -0.00049 0.00000 -0.03413 -0.03413 4.13265 R23 2.65774 -0.00006 0.00000 0.00034 0.00034 2.65808 R24 2.65555 -0.00044 0.00000 -0.00071 -0.00071 2.65484 R25 2.63082 0.00014 0.00000 0.00003 0.00003 2.63085 R26 2.05505 -0.00003 0.00000 -0.00015 -0.00015 2.05489 R27 2.64109 -0.00022 0.00000 -0.00036 -0.00036 2.64073 R28 2.05343 0.00002 0.00000 0.00006 0.00006 2.05349 R29 2.63806 -0.00014 0.00000 -0.00050 -0.00050 2.63756 R30 2.05311 0.00001 0.00000 0.00004 0.00004 2.05316 R31 2.63244 0.00016 0.00000 0.00024 0.00024 2.63268 R32 2.05297 0.00001 0.00000 -0.00003 -0.00003 2.05294 R33 2.05404 -0.00011 0.00000 -0.00076 -0.00076 2.05328 R34 2.64347 0.00617 0.00000 0.01477 0.01476 2.65823 R35 2.80056 0.00073 0.00000 0.00191 0.00191 2.80247 R36 2.04213 0.00040 0.00000 0.00012 0.00012 2.04225 R37 2.80056 0.00073 0.00000 0.00191 0.00191 2.80247 R38 2.04213 0.00040 0.00000 0.00012 0.00012 2.04225 R39 2.27075 -0.00085 0.00000 -0.00047 -0.00047 2.27028 R40 2.64858 0.00041 0.00000 -0.00034 -0.00034 2.64824 R41 2.64858 0.00041 0.00000 -0.00034 -0.00034 2.64824 R42 2.27075 -0.00085 0.00000 -0.00047 -0.00047 2.27028 A1 2.13079 -0.00028 0.00000 -0.00285 -0.00287 2.12792 A2 1.88688 -0.00065 0.00000 -0.00075 -0.00075 1.88612 A3 1.99417 0.00009 0.00000 0.00065 0.00065 1.99482 A4 1.74022 0.00020 0.00000 -0.00437 -0.00439 1.73583 A5 2.03588 0.00045 0.00000 0.00466 0.00467 2.04055 A6 1.53135 0.00008 0.00000 0.00179 0.00180 1.53315 A7 2.12310 -0.00022 0.00000 0.00005 0.00004 2.12314 A8 2.09210 0.00031 0.00000 0.00080 0.00079 2.09289 A9 2.06797 -0.00009 0.00000 -0.00080 -0.00083 2.06714 A10 2.10683 0.00010 0.00000 0.00071 0.00070 2.10753 A11 2.08812 -0.00008 0.00000 0.00055 0.00056 2.08868 A12 2.08819 -0.00002 0.00000 -0.00126 -0.00125 2.08694 A13 2.09708 -0.00006 0.00000 -0.00012 -0.00012 2.09695 A14 2.09013 0.00007 0.00000 0.00017 0.00018 2.09031 A15 2.09594 -0.00001 0.00000 -0.00003 -0.00003 2.09590 A16 2.08967 -0.00003 0.00000 -0.00019 -0.00020 2.08947 A17 2.09597 0.00004 0.00000 0.00022 0.00021 2.09619 A18 2.09742 -0.00001 0.00000 0.00008 0.00007 2.09749 A19 2.09653 0.00003 0.00000 0.00018 0.00018 2.09670 A20 2.09752 -0.00007 0.00000 -0.00029 -0.00029 2.09723 A21 2.08910 0.00005 0.00000 0.00012 0.00012 2.08922 A22 2.10776 0.00007 0.00000 0.00062 0.00061 2.10837 A23 2.08352 -0.00005 0.00000 -0.00021 -0.00021 2.08331 A24 2.09188 -0.00001 0.00000 -0.00038 -0.00038 2.09151 A25 2.16186 -0.00041 0.00000 -0.00413 -0.00414 2.15772 A26 2.06188 -0.00030 0.00000 0.00049 0.00048 2.06236 A27 2.04851 0.00077 0.00000 0.00465 0.00464 2.05315 A28 2.16186 -0.00041 0.00000 -0.00413 -0.00414 2.15772 A29 2.04851 0.00077 0.00000 0.00465 0.00464 2.05315 A30 2.06188 -0.00030 0.00000 0.00049 0.00048 2.06236 A31 2.03588 0.00045 0.00000 0.00466 0.00467 2.04055 A32 2.13079 -0.00028 0.00000 -0.00285 -0.00287 2.12792 A33 1.74022 0.00020 0.00000 -0.00437 -0.00439 1.73583 A34 1.99417 0.00009 0.00000 0.00065 0.00065 1.99482 A35 1.53135 0.00008 0.00000 0.00179 0.00180 1.53315 A36 1.88688 -0.00065 0.00000 -0.00075 -0.00075 1.88612 A37 2.12310 -0.00022 0.00000 0.00005 0.00004 2.12314 A38 2.09210 0.00031 0.00000 0.00080 0.00079 2.09289 A39 2.06797 -0.00009 0.00000 -0.00080 -0.00083 2.06714 A40 2.10683 0.00010 0.00000 0.00071 0.00070 2.10753 A41 2.08812 -0.00008 0.00000 0.00055 0.00056 2.08868 A42 2.08819 -0.00002 0.00000 -0.00126 -0.00125 2.08694 A43 2.09708 -0.00006 0.00000 -0.00012 -0.00012 2.09695 A44 2.09013 0.00007 0.00000 0.00017 0.00018 2.09031 A45 2.09594 -0.00001 0.00000 -0.00003 -0.00003 2.09590 A46 2.08967 -0.00003 0.00000 -0.00019 -0.00020 2.08947 A47 2.09597 0.00004 0.00000 0.00022 0.00021 2.09619 A48 2.09742 -0.00001 0.00000 0.00008 0.00007 2.09749 A49 2.09653 0.00003 0.00000 0.00018 0.00018 2.09670 A50 2.09752 -0.00007 0.00000 -0.00029 -0.00029 2.09723 A51 2.08910 0.00005 0.00000 0.00012 0.00012 2.08922 A52 2.10776 0.00007 0.00000 0.00062 0.00061 2.10837 A53 2.08352 -0.00005 0.00000 -0.00021 -0.00021 2.08331 A54 2.09188 -0.00001 0.00000 -0.00038 -0.00038 2.09151 A55 1.93111 -0.00058 0.00000 -0.00072 -0.00074 1.93037 A56 1.71832 -0.00024 0.00000 -0.00272 -0.00273 1.71559 A57 1.59638 0.00036 0.00000 0.00044 0.00045 1.59683 A58 1.87029 -0.00051 0.00000 -0.00118 -0.00115 1.86914 A59 2.19262 0.00014 0.00000 -0.00135 -0.00136 2.19126 A60 2.06252 0.00066 0.00000 0.00449 0.00447 2.06700 A61 1.93111 -0.00058 0.00000 -0.00072 -0.00074 1.93037 A62 1.71832 -0.00024 0.00000 -0.00272 -0.00273 1.71559 A63 1.59638 0.00036 0.00000 0.00044 0.00045 1.59683 A64 1.87029 -0.00051 0.00000 -0.00118 -0.00115 1.86914 A65 2.19262 0.00014 0.00000 -0.00135 -0.00136 2.19126 A66 2.06252 0.00066 0.00000 0.00449 0.00447 2.06700 A67 2.28010 -0.00007 0.00000 0.00108 0.00093 2.28103 A68 1.88364 -0.00051 0.00000 -0.00189 -0.00195 1.88168 A69 2.11944 0.00058 0.00000 0.00080 0.00065 2.12009 A70 1.89171 0.00208 0.00000 0.00655 0.00664 1.89835 A71 1.88364 -0.00051 0.00000 -0.00189 -0.00195 1.88168 A72 2.28010 -0.00007 0.00000 0.00108 0.00093 2.28103 A73 2.11944 0.00058 0.00000 0.00080 0.00065 2.12009 D1 -0.73544 0.00159 0.00000 0.07090 0.07090 -0.66454 D2 2.41210 0.00141 0.00000 0.05891 0.05891 2.47101 D3 1.26267 0.00113 0.00000 0.06255 0.06255 1.32522 D4 -1.87298 0.00095 0.00000 0.05056 0.05055 -1.82242 D5 2.93551 0.00093 0.00000 0.06451 0.06451 3.00002 D6 -0.20014 0.00076 0.00000 0.05251 0.05251 -0.14762 D7 3.06456 0.00004 0.00000 0.00158 0.00158 3.06613 D8 0.08577 -0.00043 0.00000 -0.00632 -0.00632 0.07945 D9 0.99373 0.00088 0.00000 0.00762 0.00760 1.00132 D10 -1.98507 0.00041 0.00000 -0.00028 -0.00029 -1.98536 D11 -0.61816 0.00060 0.00000 0.00692 0.00692 -0.61124 D12 2.68623 0.00013 0.00000 -0.00098 -0.00097 2.68526 D13 -3.08177 -0.00017 0.00000 -0.00222 -0.00221 -3.08398 D14 1.24651 0.00069 0.00000 0.00059 0.00057 1.24709 D15 -0.82641 -0.00002 0.00000 -0.00375 -0.00376 -0.83017 D16 -0.83849 -0.00070 0.00000 -0.00830 -0.00829 -0.84678 D17 -2.79340 0.00016 0.00000 -0.00550 -0.00551 -2.79890 D18 1.41686 -0.00056 0.00000 -0.00984 -0.00984 1.40703 D19 1.19752 -0.00022 0.00000 -0.00344 -0.00343 1.19409 D20 -0.75738 0.00064 0.00000 -0.00064 -0.00065 -0.75803 D21 -2.83030 -0.00008 0.00000 -0.00498 -0.00498 -2.83528 D22 3.11709 0.00005 0.00000 0.00075 0.00075 3.11784 D23 -0.03399 0.00007 0.00000 0.00157 0.00158 -0.03241 D24 -0.03037 0.00022 0.00000 0.01258 0.01258 -0.01779 D25 3.10174 0.00025 0.00000 0.01341 0.01341 3.11514 D26 -3.11117 -0.00008 0.00000 -0.00189 -0.00189 -3.11305 D27 0.02345 0.00003 0.00000 0.00293 0.00294 0.02638 D28 0.03619 -0.00026 0.00000 -0.01351 -0.01350 0.02268 D29 -3.11238 -0.00014 0.00000 -0.00869 -0.00868 -3.12107 D30 0.00765 -0.00007 0.00000 -0.00437 -0.00437 0.00328 D31 3.13957 -0.00003 0.00000 -0.00197 -0.00197 3.13760 D32 -3.12446 -0.00009 0.00000 -0.00520 -0.00520 -3.12966 D33 0.00745 -0.00006 0.00000 -0.00281 -0.00280 0.00465 D34 0.00996 -0.00006 0.00000 -0.00319 -0.00320 0.00677 D35 3.13464 0.00008 0.00000 0.00405 0.00405 3.13869 D36 -3.12191 -0.00010 0.00000 -0.00560 -0.00560 -3.12752 D37 0.00276 0.00005 0.00000 0.00164 0.00164 0.00440 D38 -0.00420 0.00003 0.00000 0.00228 0.00228 -0.00192 D39 3.12826 0.00006 0.00000 0.00365 0.00365 3.13191 D40 -3.12887 -0.00011 0.00000 -0.00497 -0.00497 -3.13383 D41 0.00359 -0.00008 0.00000 -0.00360 -0.00360 -0.00001 D42 -0.01927 0.00013 0.00000 0.00620 0.00620 -0.01307 D43 3.12934 0.00001 0.00000 0.00135 0.00136 3.13069 D44 3.13141 0.00010 0.00000 0.00484 0.00484 3.13625 D45 -0.00317 -0.00002 0.00000 -0.00001 0.00000 -0.00317 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -2.97994 -0.00037 0.00000 -0.00750 -0.00750 -2.98744 D48 2.97994 0.00037 0.00000 0.00750 0.00750 2.98744 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.61816 -0.00060 0.00000 -0.00692 -0.00692 0.61124 D51 -3.06456 -0.00004 0.00000 -0.00158 -0.00158 -3.06613 D52 -0.99373 -0.00088 0.00000 -0.00762 -0.00760 -1.00132 D53 -2.68623 -0.00013 0.00000 0.00098 0.00097 -2.68526 D54 -0.08577 0.00043 0.00000 0.00632 0.00632 -0.07945 D55 1.98507 -0.00041 0.00000 0.00028 0.00029 1.98536 D56 0.73544 -0.00159 0.00000 -0.07090 -0.07090 0.66454 D57 -2.41210 -0.00141 0.00000 -0.05891 -0.05891 -2.47101 D58 -2.93551 -0.00093 0.00000 -0.06451 -0.06451 -3.00002 D59 0.20014 -0.00076 0.00000 -0.05251 -0.05251 0.14762 D60 -1.26267 -0.00113 0.00000 -0.06255 -0.06255 -1.32522 D61 1.87298 -0.00095 0.00000 -0.05056 -0.05055 1.82242 D62 0.83849 0.00070 0.00000 0.00830 0.00829 0.84678 D63 2.79340 -0.00016 0.00000 0.00550 0.00551 2.79890 D64 -1.41686 0.00056 0.00000 0.00984 0.00984 -1.40703 D65 -1.19752 0.00022 0.00000 0.00344 0.00343 -1.19409 D66 0.75738 -0.00064 0.00000 0.00064 0.00065 0.75803 D67 2.83030 0.00008 0.00000 0.00498 0.00498 2.83528 D68 3.08177 0.00017 0.00000 0.00222 0.00221 3.08398 D69 -1.24651 -0.00069 0.00000 -0.00059 -0.00057 -1.24709 D70 0.82641 0.00002 0.00000 0.00375 0.00376 0.83017 D71 -3.11709 -0.00005 0.00000 -0.00075 -0.00075 -3.11784 D72 0.03399 -0.00007 0.00000 -0.00157 -0.00158 0.03241 D73 0.03037 -0.00022 0.00000 -0.01258 -0.01258 0.01779 D74 -3.10174 -0.00025 0.00000 -0.01341 -0.01341 -3.11514 D75 3.11117 0.00008 0.00000 0.00189 0.00189 3.11305 D76 -0.02345 -0.00003 0.00000 -0.00293 -0.00294 -0.02638 D77 -0.03619 0.00026 0.00000 0.01351 0.01350 -0.02268 D78 3.11238 0.00014 0.00000 0.00869 0.00868 3.12107 D79 -0.00765 0.00007 0.00000 0.00437 0.00437 -0.00328 D80 -3.13957 0.00003 0.00000 0.00197 0.00197 -3.13760 D81 3.12446 0.00009 0.00000 0.00520 0.00520 3.12966 D82 -0.00745 0.00006 0.00000 0.00281 0.00280 -0.00465 D83 -0.00996 0.00006 0.00000 0.00319 0.00320 -0.00677 D84 -3.13464 -0.00008 0.00000 -0.00405 -0.00405 -3.13869 D85 3.12191 0.00010 0.00000 0.00560 0.00560 3.12752 D86 -0.00276 -0.00005 0.00000 -0.00164 -0.00164 -0.00440 D87 0.00420 -0.00003 0.00000 -0.00228 -0.00228 0.00192 D88 -3.12826 -0.00006 0.00000 -0.00365 -0.00365 -3.13191 D89 3.12887 0.00011 0.00000 0.00497 0.00497 3.13383 D90 -0.00359 0.00008 0.00000 0.00360 0.00360 0.00001 D91 0.01927 -0.00013 0.00000 -0.00620 -0.00620 0.01307 D92 -3.12934 -0.00001 0.00000 -0.00135 -0.00136 -3.13069 D93 -3.13141 -0.00010 0.00000 -0.00484 -0.00484 -3.13625 D94 0.00317 0.00002 0.00000 0.00001 0.00000 0.00317 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 1.85535 -0.00077 0.00000 -0.00401 -0.00401 1.85133 D97 -1.87931 -0.00008 0.00000 0.00087 0.00087 -1.87844 D98 -1.85535 0.00077 0.00000 0.00401 0.00401 -1.85133 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 2.54853 0.00069 0.00000 0.00488 0.00489 2.55342 D101 1.87931 0.00008 0.00000 -0.00087 -0.00087 1.87844 D102 -2.54853 -0.00069 0.00000 -0.00488 -0.00489 -2.55342 D103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D104 -1.87616 0.00065 0.00000 0.00084 0.00085 -1.87531 D105 1.26497 -0.00005 0.00000 -0.02867 -0.02867 1.23630 D106 0.12690 -0.00024 0.00000 -0.00142 -0.00142 0.12548 D107 -3.01515 -0.00094 0.00000 -0.03093 -0.03094 -3.04609 D108 2.72708 0.00022 0.00000 0.00091 0.00092 2.72800 D109 -0.41497 -0.00048 0.00000 -0.02860 -0.02860 -0.44357 D110 -1.26497 0.00005 0.00000 0.02867 0.02867 -1.23630 D111 1.87616 -0.00065 0.00000 -0.00084 -0.00085 1.87531 D112 3.01515 0.00094 0.00000 0.03093 0.03094 3.04609 D113 -0.12690 0.00024 0.00000 0.00142 0.00142 -0.12548 D114 0.41497 0.00048 0.00000 0.02860 0.02860 0.44357 D115 -2.72708 -0.00022 0.00000 -0.00091 -0.00092 -2.72800 D116 0.20820 -0.00006 0.00000 -0.00131 -0.00131 0.20688 D117 -2.93380 -0.00068 0.00000 -0.02756 -0.02755 -2.96136 D118 -0.20820 0.00006 0.00000 0.00131 0.00131 -0.20688 D119 2.93380 0.00068 0.00000 0.02756 0.02755 2.96136 Item Value Threshold Converged? Maximum Force 0.006171 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.160426 0.001800 NO RMS Displacement 0.042343 0.001200 NO Predicted change in Energy=-7.229458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.099489 -0.057420 -0.028793 2 6 0 -0.058905 -0.053584 1.444286 3 6 0 1.152139 -0.174045 2.149534 4 6 0 1.171941 -0.139952 3.541163 5 6 0 -0.018941 0.011322 4.256482 6 6 0 -1.229354 0.119950 3.570058 7 6 0 -1.249727 0.080019 2.177624 8 1 0 -2.195777 0.154808 1.648485 9 1 0 -2.160407 0.228742 4.119151 10 1 0 -0.002965 0.035128 5.342588 11 1 0 2.116232 -0.238231 4.069828 12 1 0 2.083032 -0.303332 1.602575 13 6 0 0.890584 0.577523 -0.802363 14 6 0 0.935276 0.523233 -2.187015 15 6 0 -0.004534 -0.172766 -2.970693 16 1 0 -1.032193 -0.182337 -2.614299 17 6 0 0.130823 -0.284056 -4.433879 18 6 0 1.384455 -0.456251 -5.048102 19 6 0 1.493906 -0.531058 -6.433962 20 6 0 0.351938 -0.439203 -7.234111 21 6 0 -0.899882 -0.280275 -6.637649 22 6 0 -1.009969 -0.211227 -5.250568 23 1 0 -1.987934 -0.097669 -4.790915 24 1 0 -1.793371 -0.217114 -7.252375 25 1 0 0.437873 -0.500379 -8.315462 26 1 0 2.470025 -0.668001 -6.891419 27 1 0 2.277870 -0.540012 -4.433906 28 6 0 0.223912 -2.172062 -2.114431 29 6 0 0.178568 -2.116980 -0.709566 30 6 0 -1.137829 -2.659172 -0.294332 31 8 0 -1.582033 -2.886205 0.798577 32 8 0 -1.900754 -2.865666 -1.451569 33 6 0 -1.064382 -2.748392 -2.569880 34 8 0 -1.437866 -3.061332 -3.668010 35 1 0 1.022373 -2.251640 -0.047901 36 1 0 1.108226 -2.355931 -2.707828 37 1 0 1.819489 0.922503 -2.679474 38 1 0 1.742259 1.016318 -0.286735 39 1 0 -1.102089 -0.097430 -0.448772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473642 0.000000 3 C 2.515011 1.406596 0.000000 4 C 3.790505 2.432968 1.392187 0.000000 5 C 4.286583 2.813229 2.417647 1.397414 0.000000 6 C 3.776212 2.432894 2.788517 2.415492 1.395736 7 C 2.492029 1.404881 2.415429 2.787849 2.416859 8 H 2.693088 2.156698 3.401137 3.874356 3.400126 9 H 4.640550 3.413344 3.874865 3.402139 2.156851 10 H 5.373045 3.899713 3.402001 2.157821 1.086484 11 H 4.662703 3.414496 2.149679 1.086660 2.157794 12 H 2.735916 2.162250 1.087402 2.148232 3.400077 13 C 1.407767 2.519376 3.057281 4.411366 5.171048 14 C 2.462889 3.808866 4.397600 5.771295 6.533854 15 C 2.945691 4.416922 5.249249 6.617358 7.229533 16 H 2.751433 4.175641 5.240752 6.538327 6.947793 17 C 4.416922 5.885740 6.663071 8.044003 8.696669 18 C 5.249249 6.663071 7.206911 8.597713 9.421434 19 C 6.617358 8.044003 8.597713 9.987979 10.810572 20 C 7.229533 8.696669 9.421434 10.810572 11.505401 21 C 6.660877 8.128734 9.024227 10.388472 10.933581 22 C 5.302789 6.763907 7.709579 9.058716 9.561154 23 H 5.123051 6.526930 7.618118 8.911235 9.259817 24 H 7.421245 8.869443 9.852602 11.193725 11.647084 25 H 8.315880 9.782591 10.494418 11.884793 12.590643 26 H 7.353289 8.732524 9.149845 10.526283 11.442558 27 H 5.028893 6.344310 6.689013 8.061318 9.005674 28 C 2.987673 4.151193 4.799487 6.083911 6.739041 29 C 2.186906 2.992169 3.591280 4.792090 5.406507 30 C 2.813854 3.312999 4.170407 5.137366 5.393827 31 O 3.299167 3.280336 4.081249 4.758998 4.774519 32 O 3.626995 4.436913 5.434420 6.465164 6.663343 33 C 3.824850 4.938270 5.814903 7.010703 7.436948 34 O 4.904961 6.089635 6.992022 8.204738 8.616968 35 H 2.464455 2.868315 3.026873 4.166891 4.973233 36 H 3.730812 4.889074 5.325084 6.630574 7.441506 37 H 3.415968 4.635354 4.996709 6.343851 7.233088 38 H 2.147437 2.717594 2.774998 4.039186 4.975205 39 H 1.087746 2.161903 3.440728 4.592668 4.829540 6 7 8 9 10 6 C 0.000000 7 C 1.393155 0.000000 8 H 2.151193 1.086550 0.000000 9 H 1.086369 2.149647 2.472025 0.000000 10 H 2.157102 3.401974 4.297574 2.487738 0.000000 11 H 3.401618 3.874454 4.960927 4.302340 2.487094 12 H 3.875830 3.403663 4.303511 4.962160 4.295770 13 C 4.880735 3.702535 3.963706 5.800990 6.233221 14 C 6.163777 4.901097 4.964906 7.031195 7.603517 15 C 6.660877 5.302789 5.123051 7.421245 8.315880 16 H 6.194878 4.804027 4.431582 6.839678 8.026123 17 C 8.128734 6.763907 6.526930 8.869443 9.782591 18 C 9.024227 7.709579 7.618118 9.852602 10.494418 19 C 10.388472 9.058716 8.911235 11.193725 11.884793 20 C 10.933581 9.561154 9.259817 11.647084 12.590643 21 C 10.220862 8.829566 8.398134 10.842360 12.017904 22 C 8.829566 7.437764 7.009782 9.450328 10.643763 23 H 8.398134 7.009782 6.447698 8.917710 10.326936 24 H 10.842360 9.450328 8.917710 11.386180 12.724082 25 H 12.017904 10.643763 10.326936 12.724082 13.675651 26 H 11.124243 9.830749 9.766099 11.978218 12.501240 27 H 8.763539 7.519356 7.582333 9.666647 10.055488 28 C 6.299104 5.066085 5.042693 7.092699 7.780122 29 C 5.030038 3.899063 4.044618 5.855742 6.425970 30 C 4.760820 3.691376 3.579423 5.372573 6.349964 31 O 4.103956 3.287960 3.216642 4.589512 5.628115 32 O 5.880597 4.719315 4.338275 6.377750 7.627371 33 C 6.778897 5.529291 5.244352 7.403225 8.454688 34 O 7.909087 6.638894 6.259641 8.484488 9.635242 35 H 4.876919 3.943606 4.361789 5.800578 5.944577 36 H 7.141857 5.946548 6.016453 7.998258 8.471193 37 H 6.999727 5.807001 5.953398 7.908361 8.274192 38 H 4.950637 3.987694 4.471622 5.938258 5.974765 39 H 4.026716 2.636521 2.378711 4.700249 5.896228 11 12 13 14 15 11 H 0.000000 12 H 2.468334 0.000000 13 C 5.089785 2.825167 0.000000 14 C 6.412688 4.044942 1.386437 0.000000 15 C 7.353289 5.028893 2.462889 1.407767 0.000000 16 H 7.388725 5.244168 2.749103 2.133385 1.087746 17 C 8.732524 6.344310 3.808866 2.519376 1.473642 18 C 9.149845 6.689013 4.397600 3.057281 2.515011 19 C 10.526283 8.061318 5.771295 4.411366 3.790505 20 C 11.442558 9.005674 6.533854 5.171048 4.286583 21 C 11.124243 8.763539 6.163777 4.880735 3.776212 22 C 9.830749 7.519356 4.901097 3.702535 2.492029 23 H 9.766099 7.582333 4.964906 3.963706 2.693088 24 H 11.978218 9.666647 7.031195 5.800990 4.640550 25 H 12.501240 10.055488 7.603517 6.233221 5.373045 26 H 10.975373 8.510622 6.412688 5.089785 4.662703 27 H 8.510622 6.044261 4.044942 2.825167 2.735916 28 C 6.750232 4.556820 3.118684 2.788534 2.186906 29 C 5.488792 3.501757 2.788534 3.118684 2.987673 30 C 5.957832 4.418392 3.853407 4.243550 3.824850 31 O 5.602678 4.555255 4.546895 5.184098 4.904961 32 O 7.316106 5.635948 4.479797 4.479797 3.626995 33 C 7.778363 5.770088 4.243550 3.853407 2.813854 34 O 8.970822 6.912478 5.184098 4.546895 3.299167 35 H 4.712328 2.764955 2.930997 3.504756 3.730812 36 H 7.171983 4.872677 3.504756 2.930997 2.464455 37 H 6.854811 4.461846 2.122598 1.088010 2.147437 38 H 4.548998 2.329613 1.088010 2.122598 3.415968 39 H 5.549338 3.794130 2.133385 2.749103 2.751433 16 17 18 19 20 16 H 0.000000 17 C 2.161903 0.000000 18 C 3.440728 1.406596 0.000000 19 C 4.592668 2.432968 1.392187 0.000000 20 C 4.829540 2.813229 2.417647 1.397414 0.000000 21 C 4.026716 2.432894 2.788517 2.415492 1.395736 22 C 2.636521 1.404881 2.415429 2.787849 2.416859 23 H 2.378711 2.156698 3.401137 3.874356 3.400126 24 H 4.700249 3.413344 3.874865 3.402139 2.156851 25 H 5.896228 3.899713 3.402001 2.157821 1.086484 26 H 5.549338 3.414496 2.149679 1.086660 2.157794 27 H 3.794130 2.162250 1.087402 2.148232 3.400077 28 C 2.405551 2.992169 3.591280 4.792090 5.406507 29 C 2.972675 4.151193 4.799487 6.083911 6.739041 30 C 3.395308 4.938270 5.814903 7.010703 7.436948 31 O 4.388730 6.089635 6.992022 8.204738 8.616968 32 O 3.050671 4.436913 5.434420 6.465164 6.663343 33 C 2.566642 3.312999 4.170407 5.137366 5.393827 34 O 3.092490 3.280336 4.081249 4.758998 4.774519 35 H 3.884540 4.889074 5.325084 6.630574 7.441506 36 H 3.051992 2.868315 3.026873 4.166891 4.973233 37 H 3.058923 2.717594 2.774998 4.039186 4.975205 38 H 3.814697 4.635354 4.996709 6.343851 7.233088 39 H 2.168317 4.175641 5.240752 6.538327 6.947793 21 22 23 24 25 21 C 0.000000 22 C 1.393155 0.000000 23 H 2.151193 1.086550 0.000000 24 H 1.086369 2.149647 2.472025 0.000000 25 H 2.157102 3.401974 4.297574 2.487738 0.000000 26 H 3.401618 3.874454 4.960927 4.302340 2.487094 27 H 3.875830 3.403663 4.303511 4.962160 4.295770 28 C 5.030038 3.899063 4.044618 5.855742 6.425970 29 C 6.299104 5.066085 5.042693 7.092699 7.780122 30 C 6.778897 5.529291 5.244352 7.403225 8.454688 31 O 7.909087 6.638894 6.259641 8.484488 9.635242 32 O 5.880597 4.719315 4.338275 6.377750 7.627371 33 C 4.760820 3.691376 3.579423 5.372573 6.349964 34 O 4.103956 3.287960 3.216642 4.589512 5.628115 35 H 7.141857 5.946548 6.016453 7.998258 8.471193 36 H 4.876919 3.943606 4.361789 5.800578 5.944577 37 H 4.950637 3.987694 4.471622 5.938258 5.974765 38 H 6.999727 5.807001 5.953398 7.908361 8.274192 39 H 6.194878 4.804027 4.431582 6.839678 8.026123 26 27 28 29 30 26 H 0.000000 27 H 2.468334 0.000000 28 C 5.488792 3.501757 0.000000 29 C 6.750232 4.556820 1.406675 0.000000 30 C 7.778363 5.770088 2.324731 1.483001 0.000000 31 O 8.970822 6.912478 3.501007 2.442522 1.201379 32 O 7.316106 5.635948 2.331240 2.331240 1.401389 33 C 5.957832 4.418392 1.483001 2.324731 2.278481 34 O 5.602678 4.555255 2.442522 3.501007 3.410786 35 H 7.171983 4.872677 2.216848 1.080713 2.212077 36 H 4.712328 2.764955 1.080713 2.216848 3.310844 37 H 4.548998 2.329613 3.527248 3.976383 5.221401 38 H 6.854811 4.461846 3.976383 3.527248 4.669496 39 H 7.388725 5.244168 2.972675 2.405551 2.566642 31 32 33 34 35 31 O 0.000000 32 O 2.272700 0.000000 33 C 3.410786 1.401389 0.000000 34 O 4.472344 2.272700 1.201379 0.000000 35 H 2.811072 3.300300 3.310844 4.451243 0.000000 36 H 4.451243 3.300300 2.212077 2.811072 2.663355 37 H 6.178467 5.449604 4.669496 5.240087 4.199494 38 H 5.240087 5.449604 5.221401 6.178467 3.354821 39 H 3.092490 3.050671 3.395308 4.388730 3.051992 36 37 38 39 36 H 0.000000 37 H 3.354821 0.000000 38 H 4.199494 2.395823 0.000000 39 H 3.884540 3.814697 3.058923 0.000000 Stoichiometry C20H16O3 Framework group CS[SG(O),X(C20H16O2)] Deg. of freedom 56 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673769 0.406069 -1.472846 2 6 0 -0.688976 0.303997 -2.942870 3 6 0 -1.367173 -0.736286 -3.603456 4 6 0 -1.393009 -0.798990 -4.993990 5 6 0 -0.738091 0.174768 -5.752700 6 6 0 -0.051047 1.206049 -5.110431 7 6 0 -0.020376 1.265491 -3.718882 8 1 0 0.524437 2.064686 -3.223849 9 1 0 0.468152 1.961786 -5.693090 10 1 0 -0.756439 0.123636 -6.837825 11 1 0 -1.918683 -1.611861 -5.487686 12 1 0 -1.870533 -1.505137 -3.022130 13 6 0 -1.803289 0.092741 -0.693218 14 6 0 -1.803289 0.092741 0.693218 15 6 0 -0.673769 0.406069 1.472846 16 1 0 -0.003609 1.169612 1.084159 17 6 0 -0.688976 0.303997 2.942870 18 6 0 -1.367173 -0.736286 3.603456 19 6 0 -1.393009 -0.798990 4.993990 20 6 0 -0.738091 0.174768 5.752700 21 6 0 -0.051047 1.206049 5.110431 22 6 0 -0.020376 1.265491 3.718882 23 1 0 0.524437 2.064686 3.223849 24 1 0 0.468152 1.961786 5.693090 25 1 0 -0.756439 0.123636 6.837825 26 1 0 -1.918683 -1.611861 5.487686 27 1 0 -1.870533 -1.505137 3.022130 28 6 0 0.720832 -1.092431 0.703338 29 6 0 0.720832 -1.092431 -0.703338 30 6 0 1.985287 -0.451780 -1.139240 31 8 0 2.454677 -0.311331 -2.236172 32 8 0 2.622413 0.058214 0.000000 33 6 0 1.985287 -0.451780 1.139240 34 8 0 2.454677 -0.311331 2.236172 35 1 0 0.288786 -1.858241 -1.331677 36 1 0 0.288786 -1.858241 1.331677 37 1 0 -2.681516 -0.304459 1.197911 38 1 0 -2.681516 -0.304459 -1.197911 39 1 0 -0.003609 1.169612 -1.084159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6110046 0.1408886 0.1247182 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A' symmetry. There are 185 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 185 symmetry adapted basis functions of A" symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1785.1079758787 Hartrees. NAtoms= 39 NActive= 39 NUniq= 20 SFac= 3.80D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 3.25D-04 NBF= 192 185 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 192 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/246451/Gau-16931.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 0.000000 0.000000 0.016847 Ang= 1.93 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') (A') (A') (A') (A") (A") (A') (A") (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -997.373205126 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.003123717 -0.002554108 -0.000054501 2 6 0.000112729 0.000252107 0.000495394 3 6 0.000180100 0.000855778 -0.000063206 4 6 0.000052746 -0.000027206 -0.000094768 5 6 -0.000048568 0.000024679 0.000010322 6 6 -0.000019045 -0.000041524 0.000095834 7 6 0.000024536 -0.001148555 -0.000186348 8 1 -0.000050706 -0.000033631 -0.000002131 9 1 0.000002331 -0.000003376 0.000005439 10 1 -0.000013099 -0.000002019 0.000010451 11 1 0.000011136 0.000019999 -0.000005428 12 1 -0.000046483 -0.000140340 0.000142847 13 6 0.003532241 0.000780136 -0.004332077 14 6 0.003247939 0.001125492 0.004476203 15 6 -0.003127182 -0.002549898 0.000052861 16 1 -0.000193389 0.001428156 -0.000366622 17 6 0.000145029 0.000212871 -0.000505305 18 6 0.000177816 0.000858551 0.000007543 19 6 0.000046466 -0.000019577 0.000099804 20 6 -0.000047740 0.000023673 -0.000015326 21 6 -0.000012940 -0.000048940 -0.000093320 22 6 0.000009587 -0.001130396 0.000276803 23 1 -0.000050822 -0.000033489 0.000001485 24 1 0.000002668 -0.000003785 -0.000004997 25 1 -0.000012404 -0.000002863 -0.000011083 26 1 0.000010814 0.000020390 0.000004553 27 1 -0.000037543 -0.000151200 -0.000134129 28 6 0.000303762 0.000358585 -0.005591401 29 6 -0.000055981 0.000795582 0.005554145 30 6 -0.000901530 0.000857588 -0.000451342 31 8 0.000104355 -0.000185698 -0.000245063 32 8 0.000307852 -0.000914041 0.000045774 33 6 -0.000926553 0.000887984 0.000323897 34 8 0.000087890 -0.000165697 0.000265046 35 1 0.000686365 -0.000574352 -0.000481256 36 1 0.000652502 -0.000533217 0.000567896 37 1 -0.000402003 0.000146581 -0.000238825 38 1 -0.000416175 0.000163796 0.000200247 39 1 -0.000212988 0.001451964 0.000240582 ------------------------------------------------------------------- Cartesian Forces: Max 0.005591401 RMS 0.001226121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003456236 RMS 0.000504872 Search for a saddle point. Step number 6 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02127 0.00599 0.00950 0.01166 0.01214 Eigenvalues --- 0.01435 0.01673 0.01777 0.01815 0.02003 Eigenvalues --- 0.02066 0.02074 0.02083 0.02093 0.02104 Eigenvalues --- 0.02129 0.02137 0.02137 0.02144 0.02144 Eigenvalues --- 0.02150 0.02154 0.02167 0.02168 0.02170 Eigenvalues --- 0.02171 0.02246 0.02354 0.03313 0.03553 Eigenvalues --- 0.03748 0.04145 0.04417 0.04800 0.05009 Eigenvalues --- 0.06001 0.06664 0.07007 0.07235 0.07998 Eigenvalues --- 0.08160 0.09298 0.10028 0.11310 0.13850 Eigenvalues --- 0.14301 0.15889 0.15909 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.17015 0.20406 Eigenvalues --- 0.21998 0.21998 0.22000 0.22000 0.22833 Eigenvalues --- 0.23464 0.23465 0.24981 0.24986 0.24999 Eigenvalues --- 0.25015 0.32308 0.33606 0.35082 0.35084 Eigenvalues --- 0.35196 0.35196 0.35206 0.35207 0.35223 Eigenvalues --- 0.35223 0.35243 0.35243 0.35244 0.35246 Eigenvalues --- 0.35268 0.35269 0.36140 0.36145 0.36186 Eigenvalues --- 0.36206 0.37493 0.41174 0.41174 0.41599 Eigenvalues --- 0.41734 0.41734 0.44288 0.44943 0.44944 Eigenvalues --- 0.45301 0.45359 0.45359 0.46381 0.46388 Eigenvalues --- 0.46413 0.47014 0.47015 0.47549 1.03838 Eigenvalues --- 1.03839 Eigenvectors required to have negative eigenvalues: R3 R22 D50 D11 D100 1 0.54540 0.54540 -0.16488 0.16488 0.15953 D102 D109 D114 D12 D53 1 -0.15953 0.15258 -0.15258 0.14342 -0.14342 RFO step: Lambda0=2.062387140D-04 Lambda=-1.21552514D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07098004 RMS(Int)= 0.00124702 Iteration 2 RMS(Cart)= 0.00208787 RMS(Int)= 0.00001896 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00001895 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001895 ClnCor: largest displacement from symmetrization is 2.78D-08 for atom 26. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78478 0.00041 0.00000 -0.00150 -0.00150 2.78328 R2 2.66029 0.00346 0.00000 0.00439 0.00438 2.66467 R3 4.13265 -0.00057 0.00000 0.05446 0.05447 4.18712 R4 2.05554 0.00005 0.00000 -0.00111 -0.00111 2.05443 R5 2.65808 0.00008 0.00000 0.00161 0.00162 2.65970 R6 2.65484 -0.00012 0.00000 0.00058 0.00059 2.65543 R7 2.63085 -0.00006 0.00000 -0.00088 -0.00088 2.62997 R8 2.05489 -0.00010 0.00000 -0.00087 -0.00087 2.05403 R9 2.64073 0.00006 0.00000 0.00074 0.00074 2.64147 R10 2.05349 0.00000 0.00000 0.00003 0.00003 2.05352 R11 2.63756 -0.00003 0.00000 -0.00031 -0.00031 2.63724 R12 2.05316 0.00001 0.00000 0.00005 0.00005 2.05321 R13 2.63268 0.00008 0.00000 0.00004 0.00004 2.63272 R14 2.05294 0.00000 0.00000 -0.00006 -0.00006 2.05288 R15 2.05328 0.00004 0.00000 -0.00020 -0.00020 2.05308 R16 2.61999 -0.00258 0.00000 -0.00302 -0.00305 2.61693 R17 2.05604 -0.00017 0.00000 -0.00117 -0.00117 2.05487 R18 2.66029 0.00346 0.00000 0.00439 0.00438 2.66467 R19 2.05604 -0.00017 0.00000 -0.00117 -0.00117 2.05487 R20 2.05554 0.00005 0.00000 -0.00111 -0.00111 2.05443 R21 2.78478 0.00041 0.00000 -0.00150 -0.00150 2.78328 R22 4.13265 -0.00057 0.00000 0.05446 0.05447 4.18712 R23 2.65808 0.00008 0.00000 0.00161 0.00162 2.65970 R24 2.65484 -0.00012 0.00000 0.00058 0.00059 2.65543 R25 2.63085 -0.00006 0.00000 -0.00088 -0.00088 2.62997 R26 2.05489 -0.00010 0.00000 -0.00087 -0.00087 2.05403 R27 2.64073 0.00006 0.00000 0.00074 0.00074 2.64147 R28 2.05349 0.00000 0.00000 0.00003 0.00003 2.05352 R29 2.63756 -0.00003 0.00000 -0.00031 -0.00031 2.63724 R30 2.05316 0.00001 0.00000 0.00005 0.00005 2.05321 R31 2.63268 0.00008 0.00000 0.00004 0.00004 2.63272 R32 2.05294 0.00000 0.00000 -0.00006 -0.00006 2.05288 R33 2.05328 0.00004 0.00000 -0.00020 -0.00020 2.05308 R34 2.65823 0.00339 0.00000 0.00189 0.00195 2.66018 R35 2.80247 0.00028 0.00000 0.00037 0.00038 2.80284 R36 2.04225 0.00031 0.00000 0.00017 0.00017 2.04242 R37 2.80247 0.00028 0.00000 0.00037 0.00038 2.80284 R38 2.04225 0.00031 0.00000 0.00017 0.00017 2.04242 R39 2.27028 -0.00023 0.00000 0.00015 0.00015 2.27043 R40 2.64824 0.00001 0.00000 -0.00198 -0.00200 2.64624 R41 2.64824 0.00001 0.00000 -0.00198 -0.00200 2.64624 R42 2.27028 -0.00023 0.00000 0.00015 0.00015 2.27043 A1 2.12792 -0.00002 0.00000 0.00738 0.00735 2.13527 A2 1.88612 -0.00063 0.00000 -0.00436 -0.00432 1.88181 A3 1.99482 -0.00009 0.00000 -0.00133 -0.00135 1.99347 A4 1.73583 0.00035 0.00000 -0.00598 -0.00598 1.72985 A5 2.04055 0.00004 0.00000 -0.00106 -0.00107 2.03948 A6 1.53315 0.00046 0.00000 0.00005 0.00003 1.53318 A7 2.12314 0.00013 0.00000 0.00469 0.00464 2.12778 A8 2.09289 -0.00015 0.00000 -0.00341 -0.00346 2.08943 A9 2.06714 0.00002 0.00000 -0.00119 -0.00122 2.06592 A10 2.10753 -0.00002 0.00000 -0.00001 0.00000 2.10753 A11 2.08868 0.00012 0.00000 0.00328 0.00328 2.09196 A12 2.08694 -0.00010 0.00000 -0.00331 -0.00332 2.08362 A13 2.09695 0.00001 0.00000 0.00067 0.00067 2.09762 A14 2.09031 -0.00002 0.00000 -0.00068 -0.00068 2.08962 A15 2.09590 0.00000 0.00000 0.00001 0.00001 2.09591 A16 2.08947 -0.00001 0.00000 -0.00036 -0.00037 2.08910 A17 2.09619 0.00002 0.00000 0.00022 0.00022 2.09640 A18 2.09749 -0.00001 0.00000 0.00011 0.00011 2.09760 A19 2.09670 -0.00002 0.00000 -0.00018 -0.00018 2.09652 A20 2.09723 0.00000 0.00000 0.00034 0.00034 2.09757 A21 2.08922 0.00002 0.00000 -0.00016 -0.00016 2.08906 A22 2.10837 0.00002 0.00000 0.00090 0.00090 2.10927 A23 2.08331 0.00001 0.00000 0.00013 0.00013 2.08343 A24 2.09151 -0.00003 0.00000 -0.00102 -0.00103 2.09048 A25 2.15772 -0.00032 0.00000 0.00019 0.00011 2.15783 A26 2.06236 -0.00014 0.00000 0.00034 0.00032 2.06268 A27 2.05315 0.00047 0.00000 0.00154 0.00153 2.05468 A28 2.15772 -0.00032 0.00000 0.00019 0.00011 2.15783 A29 2.05315 0.00047 0.00000 0.00154 0.00153 2.05468 A30 2.06236 -0.00014 0.00000 0.00034 0.00032 2.06268 A31 2.04055 0.00004 0.00000 -0.00106 -0.00107 2.03948 A32 2.12792 -0.00002 0.00000 0.00738 0.00735 2.13527 A33 1.73583 0.00035 0.00000 -0.00598 -0.00598 1.72985 A34 1.99482 -0.00009 0.00000 -0.00133 -0.00135 1.99347 A35 1.53315 0.00046 0.00000 0.00005 0.00003 1.53318 A36 1.88612 -0.00063 0.00000 -0.00436 -0.00432 1.88181 A37 2.12314 0.00013 0.00000 0.00469 0.00464 2.12778 A38 2.09289 -0.00015 0.00000 -0.00341 -0.00346 2.08943 A39 2.06714 0.00002 0.00000 -0.00119 -0.00122 2.06592 A40 2.10753 -0.00002 0.00000 -0.00001 0.00000 2.10753 A41 2.08868 0.00012 0.00000 0.00328 0.00328 2.09196 A42 2.08694 -0.00010 0.00000 -0.00331 -0.00332 2.08362 A43 2.09695 0.00001 0.00000 0.00067 0.00067 2.09762 A44 2.09031 -0.00002 0.00000 -0.00068 -0.00068 2.08962 A45 2.09590 0.00000 0.00000 0.00001 0.00001 2.09591 A46 2.08947 -0.00001 0.00000 -0.00036 -0.00037 2.08910 A47 2.09619 0.00002 0.00000 0.00022 0.00022 2.09640 A48 2.09749 -0.00001 0.00000 0.00011 0.00011 2.09760 A49 2.09670 -0.00002 0.00000 -0.00018 -0.00018 2.09652 A50 2.09723 0.00000 0.00000 0.00034 0.00034 2.09757 A51 2.08922 0.00002 0.00000 -0.00016 -0.00016 2.08906 A52 2.10837 0.00002 0.00000 0.00090 0.00090 2.10927 A53 2.08331 0.00001 0.00000 0.00013 0.00013 2.08343 A54 2.09151 -0.00003 0.00000 -0.00102 -0.00103 2.09048 A55 1.93037 -0.00041 0.00000 -0.00485 -0.00484 1.92552 A56 1.71559 0.00018 0.00000 -0.00388 -0.00389 1.71170 A57 1.59683 0.00048 0.00000 -0.00507 -0.00506 1.59177 A58 1.86914 -0.00050 0.00000 -0.00095 -0.00098 1.86816 A59 2.19126 -0.00006 0.00000 -0.00084 -0.00091 2.19035 A60 2.06700 0.00044 0.00000 0.01067 0.01065 2.07764 A61 1.93037 -0.00041 0.00000 -0.00485 -0.00484 1.92552 A62 1.71559 0.00018 0.00000 -0.00388 -0.00389 1.71170 A63 1.59683 0.00048 0.00000 -0.00507 -0.00506 1.59177 A64 1.86914 -0.00050 0.00000 -0.00095 -0.00098 1.86816 A65 2.19126 -0.00006 0.00000 -0.00084 -0.00091 2.19035 A66 2.06700 0.00044 0.00000 0.01067 0.01065 2.07764 A67 2.28103 -0.00005 0.00000 0.00090 0.00090 2.28194 A68 1.88168 0.00027 0.00000 0.00264 0.00263 1.88431 A69 2.12009 -0.00021 0.00000 -0.00353 -0.00353 2.11656 A70 1.89835 0.00056 0.00000 0.00016 0.00011 1.89847 A71 1.88168 0.00027 0.00000 0.00264 0.00263 1.88431 A72 2.28103 -0.00005 0.00000 0.00090 0.00090 2.28194 A73 2.12009 -0.00021 0.00000 -0.00353 -0.00353 2.11656 D1 -0.66454 0.00063 0.00000 0.10587 0.10587 -0.55866 D2 2.47101 0.00078 0.00000 0.12316 0.12318 2.59419 D3 1.32522 0.00057 0.00000 0.09894 0.09893 1.42414 D4 -1.82242 0.00072 0.00000 0.11624 0.11623 -1.70619 D5 3.00002 0.00076 0.00000 0.09637 0.09636 3.09638 D6 -0.14762 0.00091 0.00000 0.11367 0.11367 -0.03395 D7 3.06613 -0.00012 0.00000 0.00530 0.00527 3.07141 D8 0.07945 -0.00029 0.00000 -0.01081 -0.01082 0.06863 D9 1.00132 0.00043 0.00000 0.01181 0.01179 1.01312 D10 -1.98536 0.00026 0.00000 -0.00430 -0.00430 -1.98966 D11 -0.61124 -0.00028 0.00000 0.01504 0.01503 -0.59622 D12 2.68526 -0.00045 0.00000 -0.00107 -0.00107 2.68419 D13 -3.08398 -0.00024 0.00000 -0.00954 -0.00955 -3.09353 D14 1.24709 0.00035 0.00000 -0.00519 -0.00521 1.24188 D15 -0.83017 -0.00021 0.00000 -0.01469 -0.01471 -0.84487 D16 -0.84678 -0.00038 0.00000 -0.00635 -0.00634 -0.85313 D17 -2.79890 0.00022 0.00000 -0.00200 -0.00200 -2.80090 D18 1.40703 -0.00034 0.00000 -0.01150 -0.01150 1.39553 D19 1.19409 -0.00024 0.00000 -0.00767 -0.00767 1.18642 D20 -0.75803 0.00035 0.00000 -0.00332 -0.00333 -0.76136 D21 -2.83528 -0.00020 0.00000 -0.01282 -0.01282 -2.84811 D22 3.11784 0.00006 0.00000 0.00744 0.00748 3.12532 D23 -0.03241 0.00002 0.00000 0.00282 0.00284 -0.02957 D24 -0.01779 -0.00009 0.00000 -0.00960 -0.00959 -0.02739 D25 3.11514 -0.00013 0.00000 -0.01422 -0.01423 3.10092 D26 -3.11305 -0.00008 0.00000 -0.00838 -0.00834 -3.12139 D27 0.02638 -0.00006 0.00000 -0.00814 -0.00810 0.01828 D28 0.02268 0.00007 0.00000 0.00839 0.00838 0.03106 D29 -3.12107 0.00009 0.00000 0.00862 0.00861 -3.11246 D30 0.00328 0.00004 0.00000 0.00422 0.00422 0.00751 D31 3.13760 0.00002 0.00000 0.00269 0.00269 3.14029 D32 -3.12966 0.00008 0.00000 0.00880 0.00880 -3.12086 D33 0.00465 0.00007 0.00000 0.00727 0.00727 0.01192 D34 0.00677 0.00002 0.00000 0.00261 0.00260 0.00937 D35 3.13869 -0.00001 0.00000 -0.00145 -0.00145 3.13724 D36 -3.12752 0.00004 0.00000 0.00414 0.00414 -3.12337 D37 0.00440 0.00000 0.00000 0.00009 0.00009 0.00450 D38 -0.00192 -0.00004 0.00000 -0.00382 -0.00383 -0.00575 D39 3.13191 -0.00004 0.00000 -0.00428 -0.00428 3.12763 D40 -3.13383 0.00000 0.00000 0.00023 0.00023 -3.13361 D41 -0.00001 0.00000 0.00000 -0.00023 -0.00022 -0.00023 D42 -0.01307 -0.00001 0.00000 -0.00178 -0.00177 -0.01484 D43 3.13069 -0.00003 0.00000 -0.00202 -0.00200 3.12869 D44 3.13625 -0.00001 0.00000 -0.00133 -0.00133 3.13493 D45 -0.00317 -0.00002 0.00000 -0.00157 -0.00156 -0.00473 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -2.98744 -0.00012 0.00000 -0.01593 -0.01593 -3.00337 D48 2.98744 0.00012 0.00000 0.01593 0.01593 3.00337 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.61124 0.00028 0.00000 -0.01504 -0.01503 0.59622 D51 -3.06613 0.00012 0.00000 -0.00530 -0.00527 -3.07141 D52 -1.00132 -0.00043 0.00000 -0.01181 -0.01179 -1.01312 D53 -2.68526 0.00045 0.00000 0.00107 0.00107 -2.68419 D54 -0.07945 0.00029 0.00000 0.01081 0.01082 -0.06863 D55 1.98536 -0.00026 0.00000 0.00430 0.00430 1.98966 D56 0.66454 -0.00063 0.00000 -0.10587 -0.10587 0.55866 D57 -2.47101 -0.00078 0.00000 -0.12316 -0.12318 -2.59419 D58 -3.00002 -0.00076 0.00000 -0.09637 -0.09636 -3.09638 D59 0.14762 -0.00091 0.00000 -0.11367 -0.11367 0.03395 D60 -1.32522 -0.00057 0.00000 -0.09894 -0.09893 -1.42414 D61 1.82242 -0.00072 0.00000 -0.11624 -0.11623 1.70619 D62 0.84678 0.00038 0.00000 0.00635 0.00634 0.85313 D63 2.79890 -0.00022 0.00000 0.00200 0.00200 2.80090 D64 -1.40703 0.00034 0.00000 0.01150 0.01150 -1.39553 D65 -1.19409 0.00024 0.00000 0.00767 0.00767 -1.18642 D66 0.75803 -0.00035 0.00000 0.00332 0.00333 0.76136 D67 2.83528 0.00020 0.00000 0.01282 0.01282 2.84811 D68 3.08398 0.00024 0.00000 0.00954 0.00955 3.09353 D69 -1.24709 -0.00035 0.00000 0.00519 0.00521 -1.24188 D70 0.83017 0.00021 0.00000 0.01469 0.01471 0.84487 D71 -3.11784 -0.00006 0.00000 -0.00744 -0.00748 -3.12532 D72 0.03241 -0.00002 0.00000 -0.00282 -0.00284 0.02957 D73 0.01779 0.00009 0.00000 0.00960 0.00959 0.02739 D74 -3.11514 0.00013 0.00000 0.01422 0.01423 -3.10092 D75 3.11305 0.00008 0.00000 0.00838 0.00834 3.12139 D76 -0.02638 0.00006 0.00000 0.00814 0.00810 -0.01828 D77 -0.02268 -0.00007 0.00000 -0.00839 -0.00838 -0.03106 D78 3.12107 -0.00009 0.00000 -0.00862 -0.00861 3.11246 D79 -0.00328 -0.00004 0.00000 -0.00422 -0.00422 -0.00751 D80 -3.13760 -0.00002 0.00000 -0.00269 -0.00269 -3.14029 D81 3.12966 -0.00008 0.00000 -0.00880 -0.00880 3.12086 D82 -0.00465 -0.00007 0.00000 -0.00727 -0.00727 -0.01192 D83 -0.00677 -0.00002 0.00000 -0.00261 -0.00260 -0.00937 D84 -3.13869 0.00001 0.00000 0.00145 0.00145 -3.13724 D85 3.12752 -0.00004 0.00000 -0.00414 -0.00414 3.12337 D86 -0.00440 0.00000 0.00000 -0.00009 -0.00009 -0.00450 D87 0.00192 0.00004 0.00000 0.00382 0.00383 0.00575 D88 -3.13191 0.00004 0.00000 0.00428 0.00428 -3.12763 D89 3.13383 0.00000 0.00000 -0.00023 -0.00023 3.13361 D90 0.00001 0.00000 0.00000 0.00023 0.00022 0.00023 D91 0.01307 0.00001 0.00000 0.00178 0.00177 0.01484 D92 -3.13069 0.00003 0.00000 0.00202 0.00200 -3.12869 D93 -3.13625 0.00001 0.00000 0.00133 0.00133 -3.13493 D94 0.00317 0.00002 0.00000 0.00157 0.00156 0.00473 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 1.85133 -0.00020 0.00000 -0.00700 -0.00700 1.84434 D97 -1.87844 -0.00027 0.00000 0.01172 0.01170 -1.86674 D98 -1.85133 0.00020 0.00000 0.00700 0.00700 -1.84434 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 2.55342 -0.00007 0.00000 0.01872 0.01869 2.57211 D101 1.87844 0.00027 0.00000 -0.01172 -0.01170 1.86674 D102 -2.55342 0.00007 0.00000 -0.01872 -0.01869 -2.57211 D103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D104 -1.87531 0.00024 0.00000 -0.00171 -0.00174 -1.87705 D105 1.23630 0.00057 0.00000 -0.00161 -0.00164 1.23467 D106 0.12548 -0.00027 0.00000 -0.00886 -0.00886 0.11662 D107 -3.04609 0.00005 0.00000 -0.00875 -0.00876 -3.05485 D108 2.72800 -0.00051 0.00000 0.00412 0.00417 2.73217 D109 -0.44357 -0.00018 0.00000 0.00423 0.00427 -0.43929 D110 -1.23630 -0.00057 0.00000 0.00161 0.00164 -1.23467 D111 1.87531 -0.00024 0.00000 0.00171 0.00174 1.87705 D112 3.04609 -0.00005 0.00000 0.00875 0.00876 3.05485 D113 -0.12548 0.00027 0.00000 0.00886 0.00886 -0.11662 D114 0.44357 0.00018 0.00000 -0.00423 -0.00427 0.43929 D115 -2.72800 0.00051 0.00000 -0.00412 -0.00417 -2.73217 D116 0.20688 -0.00034 0.00000 -0.01465 -0.01466 0.19222 D117 -2.96136 -0.00005 0.00000 -0.01448 -0.01449 -2.97585 D118 -0.20688 0.00034 0.00000 0.01465 0.01466 -0.19222 D119 2.96136 0.00005 0.00000 0.01448 0.01449 2.97585 Item Value Threshold Converged? Maximum Force 0.003456 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.282679 0.001800 NO RMS Displacement 0.071222 0.001200 NO Predicted change in Energy=-5.936169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055492 -0.036616 -0.027587 2 6 0 -0.030680 -0.037155 1.445050 3 6 0 1.174857 -0.098210 2.168840 4 6 0 1.171228 -0.077848 3.560406 5 6 0 -0.037258 -0.005114 4.259067 6 6 0 -1.241525 0.035689 3.555013 7 6 0 -1.238216 0.010955 2.162061 8 1 0 -2.179479 0.030807 1.619850 9 1 0 -2.185869 0.079155 4.090229 10 1 0 -0.038991 0.006632 5.345514 11 1 0 2.111762 -0.127043 4.102481 12 1 0 2.120879 -0.174563 1.639066 13 6 0 0.972683 0.542915 -0.799165 14 6 0 1.017323 0.488689 -2.182204 15 6 0 0.039501 -0.152010 -2.970686 16 1 0 -0.984881 -0.115179 -2.608472 17 6 0 0.159080 -0.267666 -4.434107 18 6 0 1.408561 -0.382101 -5.071777 19 6 0 1.494590 -0.470652 -6.458010 20 6 0 0.333784 -0.455837 -7.236576 21 6 0 -0.913210 -0.363133 -6.616876 22 6 0 -0.999659 -0.278833 -5.228942 23 1 0 -1.973826 -0.219009 -4.751679 24 1 0 -1.821019 -0.364045 -7.213542 25 1 0 0.402038 -0.529108 -8.318464 26 1 0 2.467948 -0.559720 -6.932889 27 1 0 2.318313 -0.414396 -4.477844 28 6 0 0.180103 -2.191256 -2.115608 29 6 0 0.134725 -2.136133 -0.709715 30 6 0 -1.209124 -2.611048 -0.299335 31 8 0 -1.671158 -2.809919 0.791758 32 8 0 -1.976750 -2.788097 -1.457063 33 6 0 -1.135730 -2.700204 -2.573258 34 8 0 -1.527052 -2.984971 -3.672931 35 1 0 0.973485 -2.299097 -0.047851 36 1 0 1.059323 -2.403369 -2.707314 37 1 0 1.916921 0.851142 -2.673908 38 1 0 1.839667 0.944986 -0.280417 39 1 0 -1.054331 -0.030814 -0.456776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472847 0.000000 3 C 2.518302 1.407451 0.000000 4 C 3.792129 2.433304 1.391720 0.000000 5 C 4.286808 2.814207 2.418044 1.397804 0.000000 6 C 3.774510 2.433803 2.788962 2.415429 1.395570 7 C 2.489108 1.405191 2.415551 2.787235 2.416607 8 H 2.688850 2.156968 3.401412 3.873603 3.399392 9 H 4.637706 3.413992 3.875264 3.402273 2.156881 10 H 5.373301 3.900719 3.402305 2.158327 1.086512 11 H 4.665043 3.414685 2.148857 1.086678 2.158164 12 H 2.744696 2.164654 1.086944 2.145399 3.398628 13 C 1.410084 2.525812 3.043185 4.408019 5.187102 14 C 2.463585 3.812059 4.393273 5.772540 6.545682 15 C 2.946892 4.417787 5.263712 6.628837 7.231653 16 H 2.744249 4.165048 5.242849 6.534926 6.933483 17 C 4.417787 5.886734 6.682772 8.060566 8.699354 18 C 5.263712 6.682772 7.249948 8.640803 9.449717 19 C 6.628837 8.060566 8.640803 10.031327 10.836005 20 C 7.231653 8.699354 9.449717 10.836005 11.510457 21 C 6.652895 8.116635 9.034324 10.392465 10.917032 22 C 5.291901 6.748296 7.712868 9.055705 9.540621 23 H 5.101992 6.496795 7.604103 8.888310 9.218980 24 H 7.406905 8.847790 9.852666 11.185411 11.615997 25 H 8.318084 9.785472 10.524565 11.912298 12.596104 26 H 7.370521 8.758201 9.204703 10.584089 11.482313 27 H 5.057910 6.382849 6.751732 8.126656 9.058137 28 C 3.009619 4.166877 4.871024 6.137260 6.742621 29 C 2.215728 3.012653 3.677103 4.852299 5.409215 30 C 2.834151 3.325137 4.253189 5.194303 5.379888 31 O 3.312538 3.287275 4.165276 4.817550 4.749610 32 O 3.647640 4.447149 5.505933 6.513848 6.646861 33 C 3.839538 4.945681 5.881894 7.058374 7.426359 34 O 4.913942 6.092822 7.054077 8.249440 8.603234 35 H 2.485563 2.890239 3.130204 4.241765 4.983322 36 H 3.745033 4.901959 5.394811 6.686172 7.448797 37 H 3.417827 4.641987 4.990405 6.347106 7.253835 38 H 2.149208 2.727643 2.743919 4.030500 5.003244 39 H 1.087159 2.159825 3.444950 4.592721 4.824342 6 7 8 9 10 6 C 0.000000 7 C 1.393176 0.000000 8 H 2.150497 1.086445 0.000000 9 H 1.086338 2.149542 2.470861 0.000000 10 H 2.157041 3.401843 4.296841 2.487988 0.000000 11 H 3.401578 3.873839 4.960153 4.302592 2.487717 12 H 3.875670 3.404623 4.305301 4.961920 4.293673 13 C 4.911097 3.733621 4.006247 5.839324 6.250454 14 C 6.182497 4.918163 4.988468 7.054897 7.616739 15 C 6.652895 5.291901 5.101992 7.406905 8.318084 16 H 6.170670 4.778919 4.396258 6.808284 8.010957 17 C 8.116635 6.748296 6.496795 8.847790 9.785472 18 C 9.034324 7.712868 7.604103 9.852666 10.524565 19 C 10.392465 9.055705 8.888310 11.185411 11.912298 20 C 10.917032 9.540621 9.218980 11.615997 12.596104 21 C 10.184997 8.792912 8.342798 10.791542 11.999990 22 C 8.792912 7.400528 6.956566 9.401181 10.621841 23 H 8.342798 6.956566 6.379740 8.849475 10.283376 24 H 10.791542 9.401181 8.849475 11.318338 12.690268 25 H 11.999990 10.621841 10.283376 12.690268 13.681587 26 H 11.140502 9.837654 9.751751 11.982291 12.544508 27 H 8.797831 7.544413 7.590139 9.692426 10.111010 28 C 6.255897 5.015956 4.945587 7.018903 7.781199 29 C 4.979837 3.839538 3.934214 5.773398 6.425528 30 C 4.675710 3.596417 3.406502 5.240181 6.331333 31 O 3.989693 3.165833 3.002308 4.414928 5.597645 32 O 5.799589 4.634456 4.177884 6.247986 7.605293 33 C 6.712079 5.457484 5.111750 7.295868 8.440186 34 O 7.838947 6.565526 6.126509 8.371952 9.617504 35 H 4.830955 3.887373 4.260382 5.723749 5.952301 36 H 7.103496 5.900717 5.927850 7.931002 8.477172 37 H 7.031373 5.835015 5.990810 7.948736 8.297585 38 H 5.003109 4.038747 4.538752 6.004761 6.005079 39 H 4.016705 2.625618 2.362654 4.686975 5.890577 11 12 13 14 15 11 H 0.000000 12 H 2.463890 0.000000 13 C 5.076660 2.788925 0.000000 14 C 6.408915 4.032349 1.384821 0.000000 15 C 7.370521 5.057910 2.463585 1.410084 0.000000 16 H 7.390955 5.262209 2.745676 2.134288 1.087159 17 C 8.758201 6.382849 3.812059 2.525812 1.472847 18 C 9.204703 6.751732 4.393273 3.043185 2.518302 19 C 10.584089 8.126656 5.772540 4.408019 3.792129 20 C 11.482313 9.058137 6.545682 5.187102 4.286808 21 C 11.140502 8.797831 6.182497 4.911097 3.774510 22 C 9.837654 7.544413 4.918163 3.733621 2.489108 23 H 9.751751 7.590139 4.988468 4.006247 2.688850 24 H 11.982291 9.692426 7.054897 5.839324 4.637706 25 H 12.544508 10.111010 7.616739 6.250454 5.373301 26 H 11.049591 8.587620 6.408915 5.076660 4.665043 27 H 8.587620 6.124793 4.032349 2.788925 2.744696 28 C 6.830586 4.683079 3.136383 2.808465 2.215728 29 C 5.576947 3.648196 2.808465 3.136383 3.009619 30 C 6.047689 4.558813 3.867506 4.255659 3.839538 31 O 5.698174 4.694952 4.556581 5.191647 4.913942 32 O 7.396328 5.762563 4.497514 4.497514 3.647640 33 C 7.857025 5.893049 4.255659 3.867506 2.834151 34 O 9.047970 7.030157 5.191647 4.556581 3.312538 35 H 4.820659 2.945479 2.939644 3.511286 3.745033 36 H 7.256900 4.998549 3.511286 2.939644 2.485563 37 H 6.849398 4.437952 2.121614 1.087392 2.149208 38 H 4.520297 2.239841 1.087392 2.121614 3.417827 39 H 5.551597 3.807253 2.134288 2.745676 2.744249 16 17 18 19 20 16 H 0.000000 17 C 2.159825 0.000000 18 C 3.444950 1.407451 0.000000 19 C 4.592721 2.433304 1.391720 0.000000 20 C 4.824342 2.814207 2.418044 1.397804 0.000000 21 C 4.016705 2.433803 2.788962 2.415429 1.395570 22 C 2.625618 1.405191 2.415551 2.787235 2.416607 23 H 2.362654 2.156968 3.401412 3.873603 3.399392 24 H 4.686975 3.413992 3.875264 3.402273 2.156881 25 H 5.890577 3.900719 3.402305 2.158327 1.086512 26 H 5.551597 3.414685 2.148857 1.086678 2.158164 27 H 3.807253 2.164654 1.086944 2.145399 3.398628 28 C 2.431090 3.012653 3.677103 4.852299 5.409215 29 C 2.990494 4.166877 4.871024 6.137260 6.742621 30 C 3.407604 4.945681 5.881894 7.058374 7.426359 31 O 4.392512 6.092822 7.054077 8.249440 8.603234 32 O 3.074742 4.447149 5.505933 6.513848 6.646861 33 C 2.589663 3.325137 4.253189 5.194303 5.379888 34 O 3.108494 3.287275 4.165276 4.817550 4.749610 35 H 3.893773 4.901959 5.394811 6.686172 7.448797 36 H 3.069912 2.890239 3.130204 4.241765 4.983322 37 H 3.059169 2.727643 2.743919 4.030500 5.003244 38 H 3.810756 4.641987 4.990405 6.347106 7.253835 39 H 2.154468 4.165048 5.242849 6.534926 6.933483 21 22 23 24 25 21 C 0.000000 22 C 1.393176 0.000000 23 H 2.150497 1.086445 0.000000 24 H 1.086338 2.149542 2.470861 0.000000 25 H 2.157041 3.401843 4.296841 2.487988 0.000000 26 H 3.401578 3.873839 4.960153 4.302592 2.487717 27 H 3.875670 3.404623 4.305301 4.961920 4.293673 28 C 4.979837 3.839538 3.934214 5.773398 6.425528 29 C 6.255897 5.015956 4.945587 7.018903 7.781199 30 C 6.712079 5.457484 5.111750 7.295868 8.440186 31 O 7.838947 6.565526 6.126509 8.371952 9.617504 32 O 5.799589 4.634456 4.177884 6.247986 7.605293 33 C 4.675710 3.596417 3.406502 5.240181 6.331333 34 O 3.989693 3.165833 3.002308 4.414928 5.597645 35 H 7.103496 5.900717 5.927850 7.931002 8.477172 36 H 4.830955 3.887373 4.260382 5.723749 5.952301 37 H 5.003109 4.038747 4.538752 6.004761 6.005079 38 H 7.031373 5.835015 5.990810 7.948736 8.297585 39 H 6.170670 4.778919 4.396258 6.808284 8.010957 26 27 28 29 30 26 H 0.000000 27 H 2.463890 0.000000 28 C 5.576947 3.648196 0.000000 29 C 6.830586 4.683079 1.407705 0.000000 30 C 7.857025 5.893049 2.324871 1.483202 0.000000 31 O 9.047970 7.030157 3.501812 2.443281 1.201461 32 O 7.396328 5.762563 2.332791 2.332791 1.400332 33 C 6.047689 4.558813 1.483202 2.324871 2.276853 34 O 5.698174 4.694952 2.443281 3.501812 3.409113 35 H 7.256900 4.998549 2.217363 1.080804 2.219085 36 H 4.820659 2.945479 1.080804 2.217363 3.314717 37 H 4.520297 2.239841 3.547453 3.994758 5.234264 38 H 6.849398 4.437952 3.994758 3.547453 4.684108 39 H 7.390955 5.262209 2.990494 2.431090 2.589663 31 32 33 34 35 31 O 0.000000 32 O 2.269594 0.000000 33 C 3.409113 1.400332 0.000000 34 O 4.470443 2.269594 1.201461 0.000000 35 H 2.821350 3.305886 3.314717 4.456940 0.000000 36 H 4.456940 3.305886 2.219085 2.821350 2.662890 37 H 6.187772 5.466758 4.684108 5.251168 4.208355 38 H 5.251168 5.466758 5.234264 6.187772 3.365774 39 H 3.108494 3.074742 3.407604 4.392512 3.069912 36 37 38 39 36 H 0.000000 37 H 3.365774 0.000000 38 H 4.208355 2.396575 0.000000 39 H 3.893773 3.810756 3.059169 0.000000 Stoichiometry C20H16O3 Framework group CS[SG(O),X(C20H16O2)] Deg. of freedom 56 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695282 0.409468 -1.473446 2 6 0 -0.701849 0.316917 -2.943367 3 6 0 -1.472984 -0.643126 -3.624974 4 6 0 -1.476043 -0.696583 -5.015663 5 6 0 -0.701863 0.202052 -5.755228 6 6 0 0.083374 1.146407 -5.092499 7 6 0 0.089844 1.197196 -3.700264 8 1 0 0.712463 1.926721 -3.189870 9 1 0 0.698059 1.840076 -5.659169 10 1 0 -0.701960 0.156689 -6.840793 11 1 0 -2.076674 -1.445512 -5.524796 12 1 0 -2.064687 -1.360650 -3.062397 13 6 0 -1.824940 0.089794 -0.692410 14 6 0 -1.824940 0.089794 0.692410 15 6 0 -0.695282 0.409468 1.473446 16 1 0 -0.022412 1.165892 1.077234 17 6 0 -0.701849 0.316917 2.943367 18 6 0 -1.472984 -0.643126 3.624974 19 6 0 -1.476043 -0.696583 5.015663 20 6 0 -0.701863 0.202052 5.755228 21 6 0 0.083374 1.146407 5.092499 22 6 0 0.089844 1.197196 3.700264 23 1 0 0.712463 1.926721 3.189870 24 1 0 0.698059 1.840076 5.659169 25 1 0 -0.701960 0.156689 6.840793 26 1 0 -2.076674 -1.445512 5.524796 27 1 0 -2.064687 -1.360650 3.062397 28 6 0 0.708377 -1.122498 0.703852 29 6 0 0.708377 -1.122498 -0.703852 30 6 0 1.973886 -0.482562 -1.138427 31 8 0 2.441458 -0.334489 -2.235221 32 8 0 2.618358 0.017008 0.000000 33 6 0 1.973886 -0.482562 1.138427 34 8 0 2.441458 -0.334489 2.235221 35 1 0 0.261169 -1.880305 -1.331445 36 1 0 0.261169 -1.880305 1.331445 37 1 0 -2.706178 -0.297412 1.198288 38 1 0 -2.706178 -0.297412 -1.198288 39 1 0 -0.022412 1.165892 -1.077234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6108000 0.1413903 0.1241964 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A' symmetry. There are 185 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 185 symmetry adapted basis functions of A" symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1784.5594907271 Hartrees. NAtoms= 39 NActive= 39 NUniq= 20 SFac= 3.80D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 3.24D-04 NBF= 192 185 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 192 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/246451/Gau-16931.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.000000 0.000000 0.018141 Ang= 2.08 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') (A') (A') (A') (A") (A") (A') (A") (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -997.373866034 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000145925 0.000906933 0.000568688 2 6 0.000252600 -0.000806064 -0.000853544 3 6 0.000114463 0.000450160 0.000240290 4 6 0.000021426 -0.000051625 -0.000031680 5 6 -0.000155862 -0.000169476 0.000038982 6 6 0.000057200 -0.000034466 -0.000015412 7 6 -0.000244858 0.000136151 0.000196097 8 1 0.000124379 0.000009138 0.000044328 9 1 0.000008368 -0.000025593 -0.000011667 10 1 0.000013334 0.000080480 -0.000002822 11 1 -0.000005147 0.000053531 0.000017770 12 1 0.000035166 0.000068081 -0.000003202 13 6 0.000058101 -0.000323448 -0.000297481 14 6 0.000038010 -0.000299042 0.000324990 15 6 -0.000106716 0.000859304 -0.000646093 16 1 -0.000211121 -0.000026707 0.000065136 17 6 0.000195082 -0.000736195 0.000928462 18 6 0.000130833 0.000430274 -0.000266893 19 6 0.000019211 -0.000048935 0.000036935 20 6 -0.000153456 -0.000172398 -0.000035562 21 6 0.000056002 -0.000033010 0.000021711 22 6 -0.000231379 0.000119778 -0.000221503 23 1 0.000126998 0.000005956 -0.000036806 24 1 0.000007535 -0.000024581 0.000014147 25 1 0.000013328 0.000080487 -0.000002629 26 1 -0.000003857 0.000051964 -0.000022197 27 1 0.000035058 0.000068212 0.000000125 28 6 -0.000481406 -0.000734822 -0.000675500 29 6 -0.000525754 -0.000680949 0.000698502 30 6 -0.000046581 0.001289536 -0.000342188 31 8 0.000132428 -0.000679935 0.000693332 32 8 0.000785413 -0.000117901 0.000029973 33 6 -0.000065262 0.001312228 0.000236567 34 8 0.000175078 -0.000731744 -0.000628058 35 1 0.000063795 -0.000059187 -0.000026347 36 1 0.000061817 -0.000056783 0.000034949 37 1 0.000031518 -0.000041453 -0.000071564 38 1 0.000026740 -0.000035649 0.000076467 39 1 -0.000206556 -0.000032253 -0.000076305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312228 RMS 0.000361524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000693155 RMS 0.000159178 Search for a saddle point. Step number 7 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02181 0.00581 0.00950 0.01166 0.01214 Eigenvalues --- 0.01445 0.01673 0.01777 0.01824 0.02003 Eigenvalues --- 0.02068 0.02074 0.02084 0.02093 0.02107 Eigenvalues --- 0.02129 0.02137 0.02137 0.02144 0.02147 Eigenvalues --- 0.02150 0.02156 0.02167 0.02169 0.02170 Eigenvalues --- 0.02172 0.02246 0.02354 0.03314 0.03556 Eigenvalues --- 0.03750 0.04147 0.04420 0.04794 0.05011 Eigenvalues --- 0.06001 0.06666 0.07014 0.07247 0.08006 Eigenvalues --- 0.08165 0.09307 0.10032 0.11318 0.13854 Eigenvalues --- 0.14310 0.15900 0.15914 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.17032 0.20412 Eigenvalues --- 0.21998 0.21998 0.22000 0.22000 0.22847 Eigenvalues --- 0.23464 0.23465 0.24979 0.24987 0.24999 Eigenvalues --- 0.25016 0.32312 0.33611 0.35082 0.35084 Eigenvalues --- 0.35196 0.35196 0.35206 0.35207 0.35223 Eigenvalues --- 0.35223 0.35243 0.35243 0.35244 0.35245 Eigenvalues --- 0.35268 0.35269 0.36140 0.36145 0.36186 Eigenvalues --- 0.36206 0.37489 0.41173 0.41174 0.41602 Eigenvalues --- 0.41734 0.41734 0.44294 0.44943 0.44944 Eigenvalues --- 0.45306 0.45359 0.45359 0.46382 0.46388 Eigenvalues --- 0.46415 0.47014 0.47015 0.47542 1.03834 Eigenvalues --- 1.03838 Eigenvectors required to have negative eigenvalues: R3 R22 D11 D50 D100 1 0.54483 0.54483 0.16505 -0.16505 0.15790 D102 D109 D114 D53 D12 1 -0.15790 0.15477 -0.15477 -0.14315 0.14315 RFO step: Lambda0=8.347592273D-06 Lambda=-1.16096205D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02023232 RMS(Int)= 0.00010226 Iteration 2 RMS(Cart)= 0.00019608 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000390 ClnCor: largest displacement from symmetrization is 1.50D-08 for atom 36. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78328 -0.00038 0.00000 -0.00110 -0.00110 2.78218 R2 2.66467 -0.00001 0.00000 0.00218 0.00218 2.66685 R3 4.18712 0.00020 0.00000 -0.01460 -0.01460 4.17252 R4 2.05443 0.00022 0.00000 0.00042 0.00042 2.05485 R5 2.65970 0.00024 0.00000 0.00089 0.00089 2.66059 R6 2.65543 0.00022 0.00000 0.00065 0.00065 2.65608 R7 2.62997 0.00005 0.00000 0.00002 0.00002 2.62999 R8 2.05403 0.00003 0.00000 -0.00001 -0.00001 2.05401 R9 2.64147 0.00006 0.00000 0.00022 0.00022 2.64168 R10 2.05352 0.00000 0.00000 0.00001 0.00001 2.05354 R11 2.63724 -0.00010 0.00000 -0.00038 -0.00038 2.63686 R12 2.05321 0.00000 0.00000 0.00000 0.00000 2.05321 R13 2.63272 -0.00006 0.00000 -0.00015 -0.00015 2.63257 R14 2.05288 -0.00002 0.00000 -0.00007 -0.00007 2.05281 R15 2.05308 -0.00013 0.00000 -0.00057 -0.00057 2.05252 R16 2.61693 -0.00008 0.00000 -0.00267 -0.00267 2.61426 R17 2.05487 0.00005 0.00000 -0.00008 -0.00008 2.05479 R18 2.66467 -0.00001 0.00000 0.00218 0.00218 2.66685 R19 2.05487 0.00005 0.00000 -0.00008 -0.00008 2.05479 R20 2.05443 0.00022 0.00000 0.00042 0.00042 2.05485 R21 2.78328 -0.00038 0.00000 -0.00110 -0.00110 2.78218 R22 4.18712 0.00020 0.00000 -0.01460 -0.01460 4.17252 R23 2.65970 0.00024 0.00000 0.00089 0.00089 2.66059 R24 2.65543 0.00022 0.00000 0.00065 0.00065 2.65608 R25 2.62997 0.00005 0.00000 0.00002 0.00002 2.62999 R26 2.05403 0.00003 0.00000 -0.00001 -0.00001 2.05401 R27 2.64147 0.00006 0.00000 0.00022 0.00022 2.64168 R28 2.05352 0.00000 0.00000 0.00001 0.00001 2.05354 R29 2.63724 -0.00010 0.00000 -0.00038 -0.00038 2.63686 R30 2.05321 0.00000 0.00000 0.00000 0.00000 2.05321 R31 2.63272 -0.00006 0.00000 -0.00015 -0.00015 2.63257 R32 2.05288 -0.00002 0.00000 -0.00007 -0.00007 2.05281 R33 2.05308 -0.00013 0.00000 -0.00057 -0.00057 2.05252 R34 2.66018 0.00065 0.00000 0.00434 0.00434 2.66452 R35 2.80284 -0.00060 0.00000 -0.00201 -0.00200 2.80084 R36 2.04242 0.00004 0.00000 0.00003 0.00003 2.04246 R37 2.80284 -0.00060 0.00000 -0.00201 -0.00200 2.80084 R38 2.04242 0.00004 0.00000 0.00003 0.00003 2.04246 R39 2.27043 0.00069 0.00000 0.00088 0.00088 2.27132 R40 2.64624 0.00008 0.00000 -0.00030 -0.00031 2.64594 R41 2.64624 0.00008 0.00000 -0.00030 -0.00031 2.64594 R42 2.27043 0.00069 0.00000 0.00088 0.00088 2.27132 A1 2.13527 0.00006 0.00000 -0.00036 -0.00037 2.13491 A2 1.88181 -0.00006 0.00000 -0.00091 -0.00091 1.88089 A3 1.99347 0.00000 0.00000 -0.00024 -0.00024 1.99323 A4 1.72985 -0.00010 0.00000 -0.00078 -0.00078 1.72907 A5 2.03948 0.00003 0.00000 0.00008 0.00008 2.03956 A6 1.53318 -0.00001 0.00000 0.00313 0.00313 1.53631 A7 2.12778 0.00033 0.00000 0.00194 0.00193 2.12971 A8 2.08943 -0.00015 0.00000 -0.00099 -0.00099 2.08844 A9 2.06592 -0.00018 0.00000 -0.00089 -0.00090 2.06502 A10 2.10753 0.00000 0.00000 0.00015 0.00015 2.10767 A11 2.09196 0.00001 0.00000 0.00060 0.00060 2.09256 A12 2.08362 -0.00002 0.00000 -0.00076 -0.00076 2.08286 A13 2.09762 0.00005 0.00000 0.00034 0.00034 2.09796 A14 2.08962 -0.00001 0.00000 -0.00008 -0.00008 2.08955 A15 2.09591 -0.00005 0.00000 -0.00025 -0.00025 2.09566 A16 2.08910 -0.00001 0.00000 -0.00019 -0.00019 2.08891 A17 2.09640 -0.00001 0.00000 0.00004 0.00004 2.09644 A18 2.09760 0.00002 0.00000 0.00020 0.00020 2.09780 A19 2.09652 0.00003 0.00000 0.00005 0.00005 2.09657 A20 2.09757 -0.00001 0.00000 0.00007 0.00007 2.09764 A21 2.08906 -0.00002 0.00000 -0.00011 -0.00011 2.08895 A22 2.10927 0.00011 0.00000 0.00072 0.00071 2.10998 A23 2.08343 -0.00008 0.00000 -0.00041 -0.00041 2.08303 A24 2.09048 -0.00003 0.00000 -0.00031 -0.00031 2.09017 A25 2.15783 0.00014 0.00000 0.00030 0.00030 2.15813 A26 2.06268 -0.00014 0.00000 -0.00089 -0.00089 2.06179 A27 2.05468 0.00000 0.00000 0.00058 0.00058 2.05526 A28 2.15783 0.00014 0.00000 0.00030 0.00030 2.15813 A29 2.05468 0.00000 0.00000 0.00058 0.00058 2.05526 A30 2.06268 -0.00014 0.00000 -0.00089 -0.00089 2.06179 A31 2.03948 0.00003 0.00000 0.00008 0.00008 2.03956 A32 2.13527 0.00006 0.00000 -0.00036 -0.00037 2.13491 A33 1.72985 -0.00010 0.00000 -0.00078 -0.00078 1.72907 A34 1.99347 0.00000 0.00000 -0.00024 -0.00024 1.99323 A35 1.53318 -0.00001 0.00000 0.00313 0.00313 1.53631 A36 1.88181 -0.00006 0.00000 -0.00091 -0.00091 1.88089 A37 2.12778 0.00033 0.00000 0.00194 0.00193 2.12971 A38 2.08943 -0.00015 0.00000 -0.00099 -0.00099 2.08844 A39 2.06592 -0.00018 0.00000 -0.00089 -0.00090 2.06502 A40 2.10753 0.00000 0.00000 0.00015 0.00015 2.10767 A41 2.09196 0.00001 0.00000 0.00060 0.00060 2.09256 A42 2.08362 -0.00002 0.00000 -0.00076 -0.00076 2.08286 A43 2.09762 0.00005 0.00000 0.00034 0.00034 2.09796 A44 2.08962 -0.00001 0.00000 -0.00008 -0.00008 2.08955 A45 2.09591 -0.00005 0.00000 -0.00025 -0.00025 2.09566 A46 2.08910 -0.00001 0.00000 -0.00019 -0.00019 2.08891 A47 2.09640 -0.00001 0.00000 0.00004 0.00004 2.09644 A48 2.09760 0.00002 0.00000 0.00020 0.00020 2.09780 A49 2.09652 0.00003 0.00000 0.00005 0.00005 2.09657 A50 2.09757 -0.00001 0.00000 0.00007 0.00007 2.09764 A51 2.08906 -0.00002 0.00000 -0.00011 -0.00011 2.08895 A52 2.10927 0.00011 0.00000 0.00072 0.00071 2.10998 A53 2.08343 -0.00008 0.00000 -0.00041 -0.00041 2.08303 A54 2.09048 -0.00003 0.00000 -0.00031 -0.00031 2.09017 A55 1.92552 -0.00003 0.00000 0.00088 0.00088 1.92640 A56 1.71170 -0.00004 0.00000 0.00215 0.00215 1.71385 A57 1.59177 0.00010 0.00000 0.00458 0.00459 1.59635 A58 1.86816 0.00012 0.00000 -0.00008 -0.00008 1.86808 A59 2.19035 -0.00012 0.00000 -0.00348 -0.00349 2.18686 A60 2.07764 -0.00001 0.00000 -0.00083 -0.00085 2.07679 A61 1.92552 -0.00003 0.00000 0.00088 0.00088 1.92640 A62 1.71170 -0.00004 0.00000 0.00215 0.00215 1.71385 A63 1.59177 0.00010 0.00000 0.00458 0.00459 1.59635 A64 1.86816 0.00012 0.00000 -0.00008 -0.00008 1.86808 A65 2.19035 -0.00012 0.00000 -0.00348 -0.00349 2.18686 A66 2.07764 -0.00001 0.00000 -0.00083 -0.00085 2.07679 A67 2.28194 -0.00006 0.00000 0.00029 0.00028 2.28221 A68 1.88431 -0.00035 0.00000 -0.00133 -0.00134 1.88297 A69 2.11656 0.00042 0.00000 0.00128 0.00126 2.11782 A70 1.89847 0.00050 0.00000 0.00211 0.00211 1.90058 A71 1.88431 -0.00035 0.00000 -0.00133 -0.00134 1.88297 A72 2.28194 -0.00006 0.00000 0.00029 0.00028 2.28221 A73 2.11656 0.00042 0.00000 0.00128 0.00126 2.11782 D1 -0.55866 0.00035 0.00000 0.03418 0.03418 -0.52448 D2 2.59419 0.00023 0.00000 0.02800 0.02800 2.62219 D3 1.42414 0.00021 0.00000 0.03215 0.03215 1.45629 D4 -1.70619 0.00009 0.00000 0.02597 0.02597 -1.68022 D5 3.09638 0.00016 0.00000 0.03524 0.03524 3.13162 D6 -0.03395 0.00004 0.00000 0.02906 0.02906 -0.00489 D7 3.07141 -0.00008 0.00000 -0.00267 -0.00267 3.06874 D8 0.06863 -0.00008 0.00000 -0.00262 -0.00261 0.06601 D9 1.01312 0.00005 0.00000 -0.00068 -0.00068 1.01244 D10 -1.98966 0.00005 0.00000 -0.00062 -0.00062 -1.99029 D11 -0.59622 0.00011 0.00000 -0.00385 -0.00385 -0.60006 D12 2.68419 0.00011 0.00000 -0.00379 -0.00379 2.68040 D13 -3.09353 0.00010 0.00000 0.00160 0.00159 -3.09194 D14 1.24188 0.00000 0.00000 0.00044 0.00044 1.24232 D15 -0.84487 0.00000 0.00000 0.00026 0.00026 -0.84462 D16 -0.85313 0.00008 0.00000 0.00034 0.00034 -0.85279 D17 -2.80090 -0.00002 0.00000 -0.00081 -0.00081 -2.80172 D18 1.39553 -0.00002 0.00000 -0.00100 -0.00100 1.39453 D19 1.18642 0.00011 0.00000 0.00090 0.00090 1.18732 D20 -0.76136 0.00001 0.00000 -0.00026 -0.00026 -0.76162 D21 -2.84811 0.00001 0.00000 -0.00044 -0.00044 -2.84855 D22 3.12532 -0.00001 0.00000 -0.00008 -0.00008 3.12523 D23 -0.02957 -0.00001 0.00000 -0.00089 -0.00090 -0.03046 D24 -0.02739 0.00011 0.00000 0.00601 0.00601 -0.02137 D25 3.10092 0.00011 0.00000 0.00520 0.00520 3.10612 D26 -3.12139 -0.00001 0.00000 -0.00115 -0.00116 -3.12254 D27 0.01828 0.00004 0.00000 0.00174 0.00174 0.02002 D28 0.03106 -0.00013 0.00000 -0.00712 -0.00712 0.02394 D29 -3.11246 -0.00008 0.00000 -0.00423 -0.00423 -3.11669 D30 0.00751 -0.00002 0.00000 -0.00119 -0.00120 0.00631 D31 3.14029 0.00001 0.00000 0.00034 0.00034 3.14063 D32 -3.12086 -0.00002 0.00000 -0.00039 -0.00040 -3.12126 D33 0.01192 0.00001 0.00000 0.00114 0.00114 0.01306 D34 0.00937 -0.00005 0.00000 -0.00264 -0.00264 0.00673 D35 3.13724 0.00004 0.00000 0.00212 0.00212 3.13936 D36 -3.12337 -0.00008 0.00000 -0.00418 -0.00418 -3.12755 D37 0.00450 0.00001 0.00000 0.00058 0.00058 0.00507 D38 -0.00575 0.00003 0.00000 0.00153 0.00153 -0.00421 D39 3.12763 0.00004 0.00000 0.00247 0.00247 3.13010 D40 -3.13361 -0.00006 0.00000 -0.00322 -0.00322 -3.13683 D41 -0.00023 -0.00004 0.00000 -0.00229 -0.00229 -0.00252 D42 -0.01484 0.00006 0.00000 0.00342 0.00342 -0.01142 D43 3.12869 0.00001 0.00000 0.00052 0.00051 3.12920 D44 3.13493 0.00004 0.00000 0.00249 0.00249 3.13742 D45 -0.00473 -0.00001 0.00000 -0.00041 -0.00042 -0.00515 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.00337 0.00001 0.00000 0.00016 0.00016 -3.00321 D48 3.00337 -0.00001 0.00000 -0.00016 -0.00016 3.00321 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.59622 -0.00011 0.00000 0.00385 0.00385 0.60006 D51 -3.07141 0.00008 0.00000 0.00267 0.00267 -3.06874 D52 -1.01312 -0.00005 0.00000 0.00068 0.00068 -1.01244 D53 -2.68419 -0.00011 0.00000 0.00379 0.00379 -2.68040 D54 -0.06863 0.00008 0.00000 0.00262 0.00261 -0.06601 D55 1.98966 -0.00005 0.00000 0.00062 0.00062 1.99029 D56 0.55866 -0.00035 0.00000 -0.03418 -0.03418 0.52448 D57 -2.59419 -0.00023 0.00000 -0.02800 -0.02800 -2.62219 D58 -3.09638 -0.00016 0.00000 -0.03524 -0.03524 -3.13162 D59 0.03395 -0.00004 0.00000 -0.02906 -0.02906 0.00489 D60 -1.42414 -0.00021 0.00000 -0.03215 -0.03215 -1.45629 D61 1.70619 -0.00009 0.00000 -0.02597 -0.02597 1.68022 D62 0.85313 -0.00008 0.00000 -0.00034 -0.00034 0.85279 D63 2.80090 0.00002 0.00000 0.00081 0.00081 2.80172 D64 -1.39553 0.00002 0.00000 0.00100 0.00100 -1.39453 D65 -1.18642 -0.00011 0.00000 -0.00090 -0.00090 -1.18732 D66 0.76136 -0.00001 0.00000 0.00026 0.00026 0.76162 D67 2.84811 -0.00001 0.00000 0.00044 0.00044 2.84855 D68 3.09353 -0.00010 0.00000 -0.00160 -0.00159 3.09194 D69 -1.24188 0.00000 0.00000 -0.00044 -0.00044 -1.24232 D70 0.84487 0.00000 0.00000 -0.00026 -0.00026 0.84462 D71 -3.12532 0.00001 0.00000 0.00008 0.00008 -3.12523 D72 0.02957 0.00001 0.00000 0.00089 0.00090 0.03046 D73 0.02739 -0.00011 0.00000 -0.00601 -0.00601 0.02137 D74 -3.10092 -0.00011 0.00000 -0.00520 -0.00520 -3.10612 D75 3.12139 0.00001 0.00000 0.00115 0.00116 3.12254 D76 -0.01828 -0.00004 0.00000 -0.00174 -0.00174 -0.02002 D77 -0.03106 0.00013 0.00000 0.00712 0.00712 -0.02394 D78 3.11246 0.00008 0.00000 0.00423 0.00423 3.11669 D79 -0.00751 0.00002 0.00000 0.00119 0.00120 -0.00631 D80 -3.14029 -0.00001 0.00000 -0.00034 -0.00034 -3.14063 D81 3.12086 0.00002 0.00000 0.00039 0.00040 3.12126 D82 -0.01192 -0.00001 0.00000 -0.00114 -0.00114 -0.01306 D83 -0.00937 0.00005 0.00000 0.00264 0.00264 -0.00673 D84 -3.13724 -0.00004 0.00000 -0.00212 -0.00212 -3.13936 D85 3.12337 0.00008 0.00000 0.00418 0.00418 3.12755 D86 -0.00450 -0.00001 0.00000 -0.00058 -0.00058 -0.00507 D87 0.00575 -0.00003 0.00000 -0.00153 -0.00153 0.00421 D88 -3.12763 -0.00004 0.00000 -0.00247 -0.00247 -3.13010 D89 3.13361 0.00006 0.00000 0.00322 0.00322 3.13683 D90 0.00023 0.00004 0.00000 0.00229 0.00229 0.00252 D91 0.01484 -0.00006 0.00000 -0.00342 -0.00342 0.01142 D92 -3.12869 -0.00001 0.00000 -0.00052 -0.00051 -3.12920 D93 -3.13493 -0.00004 0.00000 -0.00249 -0.00249 -3.13742 D94 0.00473 0.00001 0.00000 0.00041 0.00042 0.00515 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 1.84434 -0.00001 0.00000 0.00280 0.00280 1.84713 D97 -1.86674 -0.00003 0.00000 -0.00492 -0.00491 -1.87165 D98 -1.84434 0.00001 0.00000 -0.00280 -0.00280 -1.84713 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 2.57211 -0.00002 0.00000 -0.00772 -0.00771 2.56440 D101 1.86674 0.00003 0.00000 0.00492 0.00491 1.87165 D102 -2.57211 0.00002 0.00000 0.00772 0.00771 -2.56440 D103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D104 -1.87705 -0.00010 0.00000 0.00004 0.00004 -1.87702 D105 1.23467 0.00034 0.00000 0.00934 0.00933 1.24400 D106 0.11662 -0.00012 0.00000 0.00183 0.00183 0.11844 D107 -3.05485 0.00032 0.00000 0.01113 0.01113 -3.04372 D108 2.73217 -0.00019 0.00000 -0.00635 -0.00635 2.72582 D109 -0.43929 0.00025 0.00000 0.00295 0.00295 -0.43634 D110 -1.23467 -0.00034 0.00000 -0.00934 -0.00933 -1.24400 D111 1.87705 0.00010 0.00000 -0.00004 -0.00004 1.87702 D112 3.05485 -0.00032 0.00000 -0.01113 -0.01113 3.04372 D113 -0.11662 0.00012 0.00000 -0.00183 -0.00183 -0.11844 D114 0.43929 -0.00025 0.00000 -0.00295 -0.00295 0.43634 D115 -2.73217 0.00019 0.00000 0.00635 0.00635 -2.72582 D116 0.19222 -0.00013 0.00000 0.00333 0.00333 0.19556 D117 -2.97585 0.00024 0.00000 0.01156 0.01157 -2.96428 D118 -0.19222 0.00013 0.00000 -0.00333 -0.00333 -0.19556 D119 2.97585 -0.00024 0.00000 -0.01156 -0.01157 2.96428 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.081907 0.001800 NO RMS Displacement 0.020224 0.001200 NO Predicted change in Energy=-5.464122D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050651 -0.035625 -0.027182 2 6 0 -0.024134 -0.039485 1.444838 3 6 0 1.182245 -0.077723 2.169706 4 6 0 1.177334 -0.060885 3.561326 5 6 0 -0.032635 -0.013114 4.259804 6 6 0 -1.236855 0.009487 3.555250 7 6 0 -1.232412 -0.010387 2.162302 8 1 0 -2.173498 -0.004294 1.620059 9 1 0 -2.182087 0.035812 4.089938 10 1 0 -0.034887 -0.002119 5.346259 11 1 0 2.118399 -0.091900 4.103838 12 1 0 2.130314 -0.134210 1.641117 13 6 0 0.985570 0.531905 -0.799026 14 6 0 1.030165 0.477734 -2.180652 15 6 0 0.044361 -0.151041 -2.970855 16 1 0 -0.980507 -0.098742 -2.611263 17 6 0 0.165593 -0.269956 -4.433293 18 6 0 1.416041 -0.361726 -5.073765 19 6 0 1.500785 -0.453797 -6.459859 20 6 0 0.338425 -0.463859 -7.236386 21 6 0 -0.908600 -0.389261 -6.614761 22 6 0 -0.993904 -0.300114 -5.227140 23 1 0 -1.967934 -0.254004 -4.748756 24 1 0 -1.817374 -0.407223 -7.209618 25 1 0 0.406159 -0.537880 -8.318256 26 1 0 2.474747 -0.524774 -6.936561 27 1 0 2.327963 -0.374303 -4.482433 28 6 0 0.159181 -2.184323 -2.117705 29 6 0 0.113729 -2.129111 -0.709517 30 6 0 -1.233739 -2.591187 -0.300179 31 8 0 -1.695401 -2.795845 0.790515 32 8 0 -2.001678 -2.757766 -1.459057 33 6 0 -1.160297 -2.680401 -2.575556 34 8 0 -1.551290 -2.970905 -3.674357 35 1 0 0.951371 -2.307377 -0.050160 36 1 0 1.037086 -2.411499 -2.705794 37 1 0 1.934142 0.829045 -2.672314 38 1 0 1.856899 0.922876 -0.279166 39 1 0 -1.050104 -0.014199 -0.455004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472264 0.000000 3 C 2.519549 1.407923 0.000000 4 C 3.792885 2.433825 1.391731 0.000000 5 C 4.287083 2.815102 2.418392 1.397919 0.000000 6 C 3.773981 2.434528 2.789154 2.415221 1.395368 7 C 2.488180 1.405537 2.415607 2.786878 2.416399 8 H 2.687167 2.156781 3.401253 3.872957 3.398769 9 H 4.636680 3.414525 3.875424 3.402130 2.156709 10 H 5.373569 3.901615 3.402590 2.158453 1.086513 11 H 4.666184 3.415183 2.148825 1.086685 2.158119 12 H 2.747645 2.165444 1.086937 2.144937 3.398608 13 C 1.411236 2.526048 3.037054 4.404639 5.188984 14 C 2.463560 3.810937 4.388311 5.769062 6.545987 15 C 2.947466 4.417633 5.265503 6.630320 7.232384 16 H 2.747014 4.167747 5.247438 6.539004 6.936667 17 C 4.417633 5.885706 6.683572 8.061096 8.699149 18 C 5.265503 6.683572 7.252806 8.643627 9.451757 19 C 6.630320 8.061096 8.643627 10.034099 10.837746 20 C 7.232384 8.699149 9.451757 10.837746 11.511005 21 C 6.652618 8.115526 9.035239 10.392868 10.916271 22 C 5.291430 6.747123 7.713521 9.055862 9.539838 23 H 5.100679 6.494997 7.603935 8.887490 9.217243 24 H 7.405861 8.845934 9.852817 11.184877 11.614141 25 H 8.318825 9.785273 10.526700 11.914140 12.596647 26 H 7.372680 8.759438 9.208393 10.587923 11.485092 27 H 5.061795 6.385688 6.756596 8.131682 9.062538 28 C 3.005199 4.162409 4.885317 6.147929 6.739701 29 C 2.208004 3.004461 3.693216 4.863015 5.403056 30 C 2.829333 3.319550 4.272566 5.208352 5.374250 31 O 3.315516 3.289194 4.191803 4.838389 4.748090 32 O 3.642365 4.442110 5.521587 6.525606 6.641959 33 C 3.836712 4.942557 5.897368 7.070198 7.423489 34 O 4.916265 6.093569 7.070770 8.262488 8.602659 35 H 2.483029 2.886167 3.154752 4.259180 4.980732 36 H 3.742046 4.896977 5.407225 6.694913 7.444200 37 H 3.418155 4.641135 4.983246 6.342161 7.254772 38 H 2.149644 2.727016 2.730079 4.022310 5.004864 39 H 1.087381 2.159317 3.446233 4.592882 4.823345 6 7 8 9 10 6 C 0.000000 7 C 1.393096 0.000000 8 H 2.149990 1.086145 0.000000 9 H 1.086300 2.149371 2.470220 0.000000 10 H 2.156983 3.401722 4.296304 2.488021 0.000000 11 H 3.401316 3.873517 4.959558 4.302404 2.487632 12 H 3.875872 3.405127 4.305825 4.962100 4.293440 13 C 4.916484 3.739384 4.014872 5.846549 6.252283 14 C 6.185402 4.921256 4.994117 7.059331 7.617019 15 C 6.652618 5.291430 5.100679 7.405861 8.318825 16 H 6.172788 4.781024 4.397298 6.809405 8.014093 17 C 8.115526 6.747123 6.494997 8.845934 9.785273 18 C 9.035239 7.713521 7.603935 9.852817 10.526700 19 C 10.392868 9.055862 8.887490 11.184877 11.914140 20 C 10.916271 9.539838 9.217243 11.614141 12.596647 21 C 10.183117 8.791203 8.340289 10.788560 11.999136 22 C 8.791203 7.398965 6.954357 9.398540 10.620983 23 H 8.340289 6.954357 6.377022 8.846037 10.281510 24 H 10.788560 9.398540 8.846037 11.314118 12.688240 25 H 11.999136 10.620983 10.281510 12.688240 13.682125 26 H 11.141791 9.838543 9.751554 11.982655 12.547474 27 H 8.801112 7.547265 7.592132 9.695065 10.115571 28 C 6.240524 4.998099 4.915770 6.996097 7.778846 29 C 4.958418 3.814241 3.895276 5.743904 6.420172 30 C 4.650575 3.567121 3.355962 5.203232 6.326357 31 O 3.965339 3.139258 2.951183 4.375082 5.596161 32 O 5.778055 4.610218 4.134258 6.215141 7.600933 33 C 6.695382 5.438886 5.078514 7.269847 8.437707 34 O 7.826162 6.552323 6.100718 8.350002 9.616895 35 H 4.811981 3.865237 4.225947 5.696446 5.950483 36 H 7.087500 5.883394 5.900465 7.907868 8.472886 37 H 7.036295 5.839968 5.999303 7.956168 8.298520 38 H 5.010822 4.046676 4.550912 6.015759 6.006653 39 H 4.014669 2.623650 2.359660 4.684056 5.889436 11 12 13 14 15 11 H 0.000000 12 H 2.463114 0.000000 13 C 5.070553 2.776409 0.000000 14 C 6.403401 4.023769 1.383406 0.000000 15 C 7.372680 5.061795 2.463560 1.411236 0.000000 16 H 7.395664 5.268890 2.747249 2.135545 1.087381 17 C 8.759438 6.385688 3.810937 2.526048 1.472264 18 C 9.208393 6.756596 4.388311 3.037054 2.519549 19 C 10.587923 8.131682 5.769062 4.404639 3.792885 20 C 11.485092 9.062538 6.545987 5.188984 4.287083 21 C 11.141791 8.801112 6.185402 4.916484 3.773981 22 C 9.838543 7.547265 4.921256 3.739384 2.488180 23 H 9.751554 7.592132 4.994117 4.014872 2.687167 24 H 11.982655 9.695065 7.059331 5.846549 4.636680 25 H 12.547474 10.115571 7.617019 6.252283 5.373569 26 H 11.054627 8.593470 6.403401 5.070553 4.666184 27 H 8.593470 6.131442 4.023769 2.776409 2.747645 28 C 6.850137 4.713500 3.130452 2.801629 2.208004 29 C 5.597974 3.683983 2.801629 3.130452 3.005199 30 C 6.072778 4.595892 3.863663 4.252025 3.836712 31 O 5.730140 4.737503 4.559405 5.193541 4.916265 32 O 7.418064 5.793746 4.492353 4.492353 3.642365 33 C 7.878102 5.923811 4.252025 3.863663 2.829333 34 O 9.069487 7.060829 5.193541 4.559405 3.315516 35 H 4.850359 2.995493 2.936578 3.507428 3.742046 36 H 7.274673 5.027607 3.507428 2.936578 2.483029 37 H 6.840931 4.424029 2.120681 1.087349 2.149644 38 H 4.506537 2.208998 1.087349 2.120681 3.418155 39 H 5.552340 3.810930 2.135545 2.747249 2.747014 16 17 18 19 20 16 H 0.000000 17 C 2.159317 0.000000 18 C 3.446233 1.407923 0.000000 19 C 4.592882 2.433825 1.391731 0.000000 20 C 4.823345 2.815102 2.418392 1.397919 0.000000 21 C 4.014669 2.434528 2.789154 2.415221 1.395368 22 C 2.623650 1.405537 2.415607 2.786878 2.416399 23 H 2.359660 2.156781 3.401253 3.872957 3.398769 24 H 4.684056 3.414525 3.875424 3.402130 2.156709 25 H 5.889436 3.901615 3.402590 2.158453 1.086513 26 H 5.552340 3.415183 2.148825 1.086685 2.158119 27 H 3.810930 2.165444 1.086937 2.144937 3.398608 28 C 2.427373 3.004461 3.693216 4.863015 5.403056 29 C 2.989379 4.162409 4.885317 6.147929 6.739701 30 C 3.408448 4.942557 5.897368 7.070198 7.423489 31 O 4.399720 6.093569 7.070770 8.262488 8.602659 32 O 3.072585 4.442110 5.521587 6.525606 6.641959 33 C 2.588158 3.319550 4.272566 5.208352 5.374250 34 O 3.115330 3.289194 4.191803 4.838389 4.748090 35 H 3.894800 4.896977 5.407225 6.694913 7.444200 36 H 3.070581 2.886167 3.154752 4.259180 4.980732 37 H 3.059362 2.727016 2.730079 4.022310 5.004864 38 H 3.812251 4.641135 4.983246 6.342161 7.254772 39 H 2.159038 4.167747 5.247438 6.539004 6.936667 21 22 23 24 25 21 C 0.000000 22 C 1.393096 0.000000 23 H 2.149990 1.086145 0.000000 24 H 1.086300 2.149371 2.470220 0.000000 25 H 2.156983 3.401722 4.296304 2.488021 0.000000 26 H 3.401316 3.873517 4.959558 4.302404 2.487632 27 H 3.875872 3.405127 4.305825 4.962100 4.293440 28 C 4.958418 3.814241 3.895276 5.743904 6.420172 29 C 6.240524 4.998099 4.915770 6.996097 7.778846 30 C 6.695382 5.438886 5.078514 7.269847 8.437707 31 O 7.826162 6.552323 6.100718 8.350002 9.616895 32 O 5.778055 4.610218 4.134258 6.215141 7.600933 33 C 4.650575 3.567121 3.355962 5.203232 6.326357 34 O 3.965339 3.139258 2.951183 4.375082 5.596161 35 H 7.087500 5.883394 5.900465 7.907868 8.472886 36 H 4.811981 3.865237 4.225947 5.696446 5.950483 37 H 5.010822 4.046676 4.550912 6.015759 6.006653 38 H 7.036295 5.839968 5.999303 7.956168 8.298520 39 H 6.172788 4.781024 4.397298 6.809405 8.014093 26 27 28 29 30 26 H 0.000000 27 H 2.463114 0.000000 28 C 5.597974 3.683983 0.000000 29 C 6.850137 4.713500 1.410003 0.000000 30 C 7.878102 5.923811 2.325761 1.482141 0.000000 31 O 9.069487 7.060829 3.503024 2.442864 1.201928 32 O 7.418064 5.793746 2.330658 2.330658 1.400170 33 C 6.072778 4.595892 1.482141 2.325761 2.278309 34 O 5.730140 4.737503 2.442864 3.503024 3.410293 35 H 7.274673 5.027607 2.217533 1.080821 2.217603 36 H 4.850359 2.995493 1.080821 2.217533 3.312992 37 H 4.506537 2.208998 3.540970 3.989632 5.230725 38 H 6.840931 4.424029 3.989632 3.540970 4.679864 39 H 7.395664 5.268890 2.989379 2.427373 2.588158 31 32 33 34 35 31 O 0.000000 32 O 2.270645 0.000000 33 C 3.410293 1.400170 0.000000 34 O 4.470626 2.270645 1.201928 0.000000 35 H 2.819705 3.302778 3.312992 4.454030 0.000000 36 H 4.454030 3.302778 2.217603 2.819705 2.659057 37 H 6.189072 5.461492 4.679864 5.252804 4.204602 38 H 5.252804 5.461492 5.230725 6.189072 3.362582 39 H 3.115330 3.072585 3.408448 4.399720 3.070581 36 37 38 39 36 H 0.000000 37 H 3.362582 0.000000 38 H 4.204602 2.396233 0.000000 39 H 3.894800 3.812251 3.059362 0.000000 Stoichiometry C20H16O3 Framework group CS[SG(O),X(C20H16O2)] Deg. of freedom 56 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693593 0.413001 -1.473733 2 6 0 -0.700274 0.317063 -2.942853 3 6 0 -1.502216 -0.616691 -3.626403 4 6 0 -1.502612 -0.671607 -5.017050 5 6 0 -0.696510 0.199636 -5.755503 6 6 0 0.115360 1.120015 -5.091559 7 6 0 0.118265 1.173241 -3.699482 8 1 0 0.761144 1.884103 -3.188511 9 1 0 0.752967 1.793599 -5.657059 10 1 0 -0.696359 0.154136 -6.841063 11 1 0 -2.127466 -1.399668 -5.527313 12 1 0 -2.119954 -1.313446 -3.065721 13 6 0 -1.824628 0.095549 -0.691703 14 6 0 -1.824628 0.095549 0.691703 15 6 0 -0.693593 0.413001 1.473733 16 1 0 -0.020757 1.170817 1.079519 17 6 0 -0.700274 0.317063 2.942853 18 6 0 -1.502216 -0.616691 3.626403 19 6 0 -1.502612 -0.671607 5.017050 20 6 0 -0.696510 0.199636 5.755503 21 6 0 0.115360 1.120015 5.091559 22 6 0 0.118265 1.173241 3.699482 23 1 0 0.761144 1.884103 3.188511 24 1 0 0.752967 1.793599 5.657059 25 1 0 -0.696359 0.154136 6.841063 26 1 0 -2.127466 -1.399668 5.527313 27 1 0 -2.119954 -1.313446 3.065721 28 6 0 0.701362 -1.116194 0.705001 29 6 0 0.701362 -1.116194 -0.705001 30 6 0 1.969174 -0.483022 -1.139154 31 8 0 2.442752 -0.345938 -2.235313 32 8 0 2.613417 0.014727 0.000000 33 6 0 1.969174 -0.483022 1.139154 34 8 0 2.442752 -0.345938 2.235313 35 1 0 0.255104 -1.877111 -1.329528 36 1 0 0.255104 -1.877111 1.329528 37 1 0 -2.706327 -0.289781 1.198116 38 1 0 -2.706327 -0.289781 -1.198116 39 1 0 -0.020757 1.170817 -1.079519 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6118124 0.1415993 0.1240564 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A' symmetry. There are 185 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 185 symmetry adapted basis functions of A" symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1785.1923267148 Hartrees. NAtoms= 39 NActive= 39 NUniq= 20 SFac= 3.80D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 3.23D-04 NBF= 192 185 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 192 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/246451/Gau-16931.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 0.004757 Ang= 0.55 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') (A') (A') (A') (A") (A") (A') (A") (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -997.373936629 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000031999 -0.000188137 0.000005377 2 6 0.000157107 0.000028074 -0.000051540 3 6 -0.000089976 -0.000037281 0.000116866 4 6 -0.000023387 -0.000027540 -0.000054447 5 6 -0.000040236 0.000077917 0.000030671 6 6 0.000026242 -0.000009319 -0.000007167 7 6 -0.000009698 -0.000048603 0.000093510 8 1 -0.000011414 0.000033663 0.000004618 9 1 -0.000016179 -0.000011628 -0.000012628 10 1 0.000012744 -0.000029063 -0.000003569 11 1 0.000004316 0.000022581 -0.000009942 12 1 -0.000007621 0.000015127 0.000087772 13 6 0.000102977 0.000064449 -0.000361255 14 6 0.000079665 0.000092767 0.000360986 15 6 -0.000032061 -0.000188061 0.000007305 16 1 -0.000083284 0.000075732 0.000010821 17 6 0.000153533 0.000032415 0.000059195 18 6 -0.000082359 -0.000046534 -0.000119142 19 6 -0.000026914 -0.000023256 0.000054815 20 6 -0.000037981 0.000075178 -0.000039198 21 6 0.000025702 -0.000008664 0.000009549 22 6 -0.000003779 -0.000055793 -0.000089852 23 1 -0.000011008 0.000033169 -0.000007962 24 1 -0.000016988 -0.000010645 0.000012431 25 1 0.000012414 -0.000028663 0.000006644 26 1 0.000003724 0.000023300 0.000008403 27 1 -0.000001915 0.000008196 -0.000088994 28 6 -0.000076846 0.000212431 -0.000530711 29 6 -0.000110321 0.000253095 0.000506417 30 6 0.000260261 0.000004146 -0.000205412 31 8 0.000048941 -0.000167126 -0.000064926 32 8 -0.000535837 0.000030741 -0.000018500 33 6 0.000246505 0.000020856 0.000220789 34 8 0.000044237 -0.000161412 0.000080815 35 1 0.000073941 -0.000119193 0.000024236 36 1 0.000075047 -0.000120536 -0.000010028 37 1 -0.000000827 0.000055427 0.000096018 38 1 0.000005497 0.000047745 -0.000099912 39 1 -0.000082223 0.000074444 -0.000022051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535837 RMS 0.000126499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000354936 RMS 0.000082645 Search for a saddle point. Step number 8 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02219 0.00566 0.00950 0.01166 0.01214 Eigenvalues --- 0.01440 0.01673 0.01774 0.01840 0.02003 Eigenvalues --- 0.02068 0.02074 0.02089 0.02093 0.02104 Eigenvalues --- 0.02129 0.02137 0.02137 0.02144 0.02150 Eigenvalues --- 0.02151 0.02160 0.02167 0.02169 0.02170 Eigenvalues --- 0.02172 0.02248 0.02354 0.03313 0.03555 Eigenvalues --- 0.03738 0.04147 0.04410 0.04802 0.05010 Eigenvalues --- 0.06006 0.06665 0.07009 0.07240 0.08004 Eigenvalues --- 0.08164 0.09307 0.10030 0.11316 0.13853 Eigenvalues --- 0.14305 0.15900 0.15919 0.15999 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.17028 0.20411 Eigenvalues --- 0.21998 0.21998 0.22000 0.22000 0.22879 Eigenvalues --- 0.23464 0.23465 0.24977 0.24994 0.25000 Eigenvalues --- 0.25025 0.32311 0.33610 0.35083 0.35084 Eigenvalues --- 0.35196 0.35196 0.35206 0.35207 0.35223 Eigenvalues --- 0.35223 0.35243 0.35243 0.35244 0.35245 Eigenvalues --- 0.35268 0.35269 0.36140 0.36145 0.36191 Eigenvalues --- 0.36206 0.37481 0.41171 0.41174 0.41602 Eigenvalues --- 0.41734 0.41734 0.44293 0.44943 0.44944 Eigenvalues --- 0.45305 0.45359 0.45359 0.46382 0.46388 Eigenvalues --- 0.46415 0.47014 0.47015 0.47536 1.03834 Eigenvalues --- 1.03838 Eigenvectors required to have negative eigenvalues: R3 R22 D11 D50 D100 1 0.54472 0.54472 0.16490 -0.16490 0.16028 D102 D109 D114 D53 D12 1 -0.16028 0.15230 -0.15230 -0.14433 0.14433 RFO step: Lambda0=1.626644579D-06 Lambda=-1.27185427D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00630057 RMS(Int)= 0.00000730 Iteration 2 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 ClnCor: largest displacement from symmetrization is 6.64D-09 for atom 34. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78218 0.00020 0.00000 0.00032 0.00032 2.78249 R2 2.66685 0.00025 0.00000 -0.00008 -0.00008 2.66677 R3 4.17252 0.00000 0.00000 0.00548 0.00548 4.17801 R4 2.05485 0.00008 0.00000 0.00027 0.00027 2.05513 R5 2.66059 0.00003 0.00000 0.00013 0.00013 2.66072 R6 2.65608 0.00009 0.00000 0.00031 0.00031 2.65639 R7 2.62999 -0.00003 0.00000 -0.00009 -0.00009 2.62990 R8 2.05401 -0.00005 0.00000 -0.00016 -0.00016 2.05385 R9 2.64168 -0.00001 0.00000 -0.00002 -0.00002 2.64167 R10 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R11 2.63686 -0.00006 0.00000 -0.00014 -0.00014 2.63672 R12 2.05321 0.00000 0.00000 -0.00001 -0.00001 2.05320 R13 2.63257 -0.00003 0.00000 -0.00008 -0.00008 2.63249 R14 2.05281 0.00001 0.00000 0.00002 0.00002 2.05283 R15 2.05252 0.00001 0.00000 0.00002 0.00002 2.05253 R16 2.61426 -0.00024 0.00000 0.00007 0.00007 2.61433 R17 2.05479 -0.00002 0.00000 -0.00005 -0.00005 2.05474 R18 2.66685 0.00025 0.00000 -0.00008 -0.00008 2.66677 R19 2.05479 -0.00002 0.00000 -0.00005 -0.00005 2.05474 R20 2.05485 0.00008 0.00000 0.00027 0.00027 2.05513 R21 2.78218 0.00020 0.00000 0.00032 0.00032 2.78249 R22 4.17252 0.00000 0.00000 0.00548 0.00548 4.17801 R23 2.66059 0.00003 0.00000 0.00013 0.00013 2.66072 R24 2.65608 0.00009 0.00000 0.00031 0.00031 2.65639 R25 2.62999 -0.00003 0.00000 -0.00009 -0.00009 2.62990 R26 2.05401 -0.00005 0.00000 -0.00016 -0.00016 2.05385 R27 2.64168 -0.00001 0.00000 -0.00002 -0.00002 2.64167 R28 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R29 2.63686 -0.00006 0.00000 -0.00014 -0.00014 2.63672 R30 2.05321 0.00000 0.00000 -0.00001 -0.00001 2.05320 R31 2.63257 -0.00003 0.00000 -0.00008 -0.00008 2.63249 R32 2.05281 0.00001 0.00000 0.00002 0.00002 2.05283 R33 2.05252 0.00001 0.00000 0.00002 0.00002 2.05253 R34 2.66452 0.00029 0.00000 -0.00023 -0.00023 2.66429 R35 2.80084 -0.00003 0.00000 -0.00022 -0.00022 2.80062 R36 2.04246 0.00009 0.00000 0.00023 0.00023 2.04269 R37 2.80084 -0.00003 0.00000 -0.00022 -0.00022 2.80062 R38 2.04246 0.00009 0.00000 0.00023 0.00023 2.04269 R39 2.27132 -0.00005 0.00000 -0.00001 -0.00001 2.27131 R40 2.64594 0.00009 0.00000 0.00013 0.00013 2.64607 R41 2.64594 0.00009 0.00000 0.00013 0.00013 2.64607 R42 2.27132 -0.00005 0.00000 -0.00001 -0.00001 2.27131 A1 2.13491 0.00014 0.00000 0.00203 0.00203 2.13694 A2 1.88089 -0.00001 0.00000 0.00023 0.00023 1.88112 A3 1.99323 -0.00008 0.00000 -0.00082 -0.00082 1.99241 A4 1.72907 -0.00005 0.00000 -0.00074 -0.00074 1.72833 A5 2.03956 -0.00007 0.00000 -0.00085 -0.00085 2.03871 A6 1.53631 0.00006 0.00000 -0.00061 -0.00062 1.53570 A7 2.12971 0.00035 0.00000 0.00176 0.00176 2.13147 A8 2.08844 -0.00021 0.00000 -0.00104 -0.00104 2.08740 A9 2.06502 -0.00015 0.00000 -0.00071 -0.00071 2.06431 A10 2.10767 0.00005 0.00000 0.00023 0.00023 2.10790 A11 2.09256 0.00005 0.00000 0.00045 0.00045 2.09301 A12 2.08286 -0.00010 0.00000 -0.00067 -0.00067 2.08219 A13 2.09796 0.00005 0.00000 0.00028 0.00028 2.09824 A14 2.08955 -0.00004 0.00000 -0.00021 -0.00021 2.08933 A15 2.09566 -0.00002 0.00000 -0.00006 -0.00006 2.09560 A16 2.08891 -0.00005 0.00000 -0.00029 -0.00029 2.08862 A17 2.09644 0.00001 0.00000 0.00003 0.00003 2.09647 A18 2.09780 0.00004 0.00000 0.00025 0.00025 2.09805 A19 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09656 A20 2.09764 0.00002 0.00000 0.00015 0.00015 2.09779 A21 2.08895 -0.00002 0.00000 -0.00013 -0.00013 2.08882 A22 2.10998 0.00009 0.00000 0.00050 0.00050 2.11049 A23 2.08303 -0.00004 0.00000 -0.00019 -0.00019 2.08284 A24 2.09017 -0.00006 0.00000 -0.00031 -0.00031 2.08986 A25 2.15813 0.00004 0.00000 0.00011 0.00011 2.15825 A26 2.06179 0.00008 0.00000 0.00088 0.00088 2.06267 A27 2.05526 -0.00012 0.00000 -0.00080 -0.00080 2.05445 A28 2.15813 0.00004 0.00000 0.00011 0.00011 2.15825 A29 2.05526 -0.00012 0.00000 -0.00080 -0.00080 2.05445 A30 2.06179 0.00008 0.00000 0.00088 0.00088 2.06267 A31 2.03956 -0.00007 0.00000 -0.00085 -0.00085 2.03871 A32 2.13491 0.00014 0.00000 0.00203 0.00203 2.13694 A33 1.72907 -0.00005 0.00000 -0.00074 -0.00074 1.72833 A34 1.99323 -0.00008 0.00000 -0.00082 -0.00082 1.99241 A35 1.53631 0.00006 0.00000 -0.00061 -0.00062 1.53570 A36 1.88089 -0.00001 0.00000 0.00023 0.00023 1.88112 A37 2.12971 0.00035 0.00000 0.00176 0.00176 2.13147 A38 2.08844 -0.00021 0.00000 -0.00104 -0.00104 2.08740 A39 2.06502 -0.00015 0.00000 -0.00071 -0.00071 2.06431 A40 2.10767 0.00005 0.00000 0.00023 0.00023 2.10790 A41 2.09256 0.00005 0.00000 0.00045 0.00045 2.09301 A42 2.08286 -0.00010 0.00000 -0.00067 -0.00067 2.08219 A43 2.09796 0.00005 0.00000 0.00028 0.00028 2.09824 A44 2.08955 -0.00004 0.00000 -0.00021 -0.00021 2.08933 A45 2.09566 -0.00002 0.00000 -0.00006 -0.00006 2.09560 A46 2.08891 -0.00005 0.00000 -0.00029 -0.00029 2.08862 A47 2.09644 0.00001 0.00000 0.00003 0.00003 2.09647 A48 2.09780 0.00004 0.00000 0.00025 0.00025 2.09805 A49 2.09657 0.00000 0.00000 -0.00001 -0.00001 2.09656 A50 2.09764 0.00002 0.00000 0.00015 0.00015 2.09779 A51 2.08895 -0.00002 0.00000 -0.00013 -0.00013 2.08882 A52 2.10998 0.00009 0.00000 0.00050 0.00050 2.11049 A53 2.08303 -0.00004 0.00000 -0.00019 -0.00019 2.08284 A54 2.09017 -0.00006 0.00000 -0.00031 -0.00031 2.08986 A55 1.92640 -0.00001 0.00000 -0.00040 -0.00040 1.92601 A56 1.71385 0.00015 0.00000 0.00121 0.00121 1.71505 A57 1.59635 0.00001 0.00000 0.00001 0.00001 1.59636 A58 1.86808 -0.00011 0.00000 -0.00045 -0.00045 1.86763 A59 2.18686 0.00002 0.00000 0.00004 0.00004 2.18690 A60 2.07679 0.00001 0.00000 0.00001 0.00001 2.07680 A61 1.92640 -0.00001 0.00000 -0.00040 -0.00040 1.92601 A62 1.71385 0.00015 0.00000 0.00121 0.00121 1.71505 A63 1.59635 0.00001 0.00000 0.00001 0.00001 1.59636 A64 1.86808 -0.00011 0.00000 -0.00045 -0.00045 1.86763 A65 2.18686 0.00002 0.00000 0.00004 0.00004 2.18690 A66 2.07679 0.00001 0.00000 0.00001 0.00001 2.07680 A67 2.28221 -0.00009 0.00000 -0.00028 -0.00028 2.28193 A68 1.88297 0.00025 0.00000 0.00087 0.00086 1.88384 A69 2.11782 -0.00016 0.00000 -0.00055 -0.00055 2.11728 A70 1.90058 -0.00030 0.00000 -0.00193 -0.00193 1.89864 A71 1.88297 0.00025 0.00000 0.00087 0.00086 1.88384 A72 2.28221 -0.00009 0.00000 -0.00028 -0.00028 2.28193 A73 2.11782 -0.00016 0.00000 -0.00055 -0.00055 2.11728 D1 -0.52448 -0.00005 0.00000 0.00314 0.00314 -0.52134 D2 2.62219 -0.00004 0.00000 0.00336 0.00336 2.62554 D3 1.45629 -0.00003 0.00000 0.00361 0.00361 1.45990 D4 -1.68022 -0.00003 0.00000 0.00382 0.00383 -1.67640 D5 3.13162 0.00001 0.00000 0.00271 0.00271 3.13433 D6 -0.00489 0.00001 0.00000 0.00292 0.00292 -0.00197 D7 3.06874 0.00005 0.00000 0.00187 0.00187 3.07060 D8 0.06601 0.00002 0.00000 0.00029 0.00029 0.06630 D9 1.01244 0.00002 0.00000 0.00112 0.00112 1.01356 D10 -1.99029 0.00000 0.00000 -0.00046 -0.00046 -1.99074 D11 -0.60006 -0.00001 0.00000 0.00235 0.00235 -0.59772 D12 2.68040 -0.00003 0.00000 0.00077 0.00077 2.68117 D13 -3.09194 -0.00011 0.00000 -0.00258 -0.00258 -3.09451 D14 1.24232 -0.00006 0.00000 -0.00251 -0.00251 1.23980 D15 -0.84462 -0.00009 0.00000 -0.00266 -0.00266 -0.84727 D16 -0.85279 0.00002 0.00000 -0.00054 -0.00054 -0.85333 D17 -2.80172 0.00007 0.00000 -0.00048 -0.00048 -2.80220 D18 1.39453 0.00004 0.00000 -0.00062 -0.00062 1.39391 D19 1.18732 -0.00004 0.00000 -0.00153 -0.00153 1.18579 D20 -0.76162 0.00001 0.00000 -0.00147 -0.00147 -0.76308 D21 -2.84855 -0.00002 0.00000 -0.00161 -0.00161 -2.85016 D22 3.12523 -0.00001 0.00000 -0.00017 -0.00017 3.12507 D23 -0.03046 0.00000 0.00000 0.00015 0.00015 -0.03032 D24 -0.02137 -0.00001 0.00000 -0.00038 -0.00038 -0.02175 D25 3.10612 0.00000 0.00000 -0.00007 -0.00007 3.10605 D26 -3.12254 0.00001 0.00000 0.00013 0.00013 -3.12242 D27 0.02002 -0.00002 0.00000 -0.00094 -0.00094 0.01908 D28 0.02394 0.00001 0.00000 0.00033 0.00033 0.02427 D29 -3.11669 -0.00002 0.00000 -0.00074 -0.00074 -3.11742 D30 0.00631 0.00000 0.00000 0.00003 0.00003 0.00635 D31 3.14063 0.00001 0.00000 0.00048 0.00048 3.14111 D32 -3.12126 -0.00001 0.00000 -0.00029 -0.00029 -3.12154 D33 0.01306 0.00000 0.00000 0.00016 0.00016 0.01322 D34 0.00673 0.00001 0.00000 0.00039 0.00039 0.00713 D35 3.13936 -0.00001 0.00000 -0.00045 -0.00045 3.13891 D36 -3.12755 0.00000 0.00000 -0.00006 -0.00006 -3.12761 D37 0.00507 -0.00002 0.00000 -0.00090 -0.00090 0.00417 D38 -0.00421 -0.00001 0.00000 -0.00045 -0.00045 -0.00466 D39 3.13010 -0.00001 0.00000 -0.00024 -0.00024 3.12986 D40 -3.13683 0.00001 0.00000 0.00039 0.00039 -3.13644 D41 -0.00252 0.00001 0.00000 0.00060 0.00060 -0.00192 D42 -0.01142 0.00000 0.00000 0.00008 0.00008 -0.01134 D43 3.12920 0.00002 0.00000 0.00115 0.00115 3.13035 D44 3.13742 0.00000 0.00000 -0.00013 -0.00013 3.13729 D45 -0.00515 0.00002 0.00000 0.00094 0.00094 -0.00421 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.00321 -0.00004 0.00000 -0.00169 -0.00169 -3.00490 D48 3.00321 0.00004 0.00000 0.00169 0.00169 3.00490 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.60006 0.00001 0.00000 -0.00235 -0.00235 0.59772 D51 -3.06874 -0.00005 0.00000 -0.00187 -0.00187 -3.07060 D52 -1.01244 -0.00002 0.00000 -0.00112 -0.00112 -1.01356 D53 -2.68040 0.00003 0.00000 -0.00077 -0.00077 -2.68117 D54 -0.06601 -0.00002 0.00000 -0.00029 -0.00029 -0.06630 D55 1.99029 0.00000 0.00000 0.00046 0.00046 1.99074 D56 0.52448 0.00005 0.00000 -0.00314 -0.00314 0.52134 D57 -2.62219 0.00004 0.00000 -0.00336 -0.00336 -2.62554 D58 -3.13162 -0.00001 0.00000 -0.00271 -0.00271 -3.13433 D59 0.00489 -0.00001 0.00000 -0.00292 -0.00292 0.00197 D60 -1.45629 0.00003 0.00000 -0.00361 -0.00361 -1.45990 D61 1.68022 0.00003 0.00000 -0.00382 -0.00383 1.67640 D62 0.85279 -0.00002 0.00000 0.00054 0.00054 0.85333 D63 2.80172 -0.00007 0.00000 0.00048 0.00048 2.80220 D64 -1.39453 -0.00004 0.00000 0.00062 0.00062 -1.39391 D65 -1.18732 0.00004 0.00000 0.00153 0.00153 -1.18579 D66 0.76162 -0.00001 0.00000 0.00147 0.00147 0.76308 D67 2.84855 0.00002 0.00000 0.00161 0.00161 2.85016 D68 3.09194 0.00011 0.00000 0.00258 0.00258 3.09451 D69 -1.24232 0.00006 0.00000 0.00251 0.00251 -1.23980 D70 0.84462 0.00009 0.00000 0.00266 0.00266 0.84727 D71 -3.12523 0.00001 0.00000 0.00017 0.00017 -3.12507 D72 0.03046 0.00000 0.00000 -0.00015 -0.00015 0.03032 D73 0.02137 0.00001 0.00000 0.00038 0.00038 0.02175 D74 -3.10612 0.00000 0.00000 0.00007 0.00007 -3.10605 D75 3.12254 -0.00001 0.00000 -0.00013 -0.00013 3.12242 D76 -0.02002 0.00002 0.00000 0.00094 0.00094 -0.01908 D77 -0.02394 -0.00001 0.00000 -0.00033 -0.00033 -0.02427 D78 3.11669 0.00002 0.00000 0.00074 0.00074 3.11742 D79 -0.00631 0.00000 0.00000 -0.00003 -0.00003 -0.00635 D80 -3.14063 -0.00001 0.00000 -0.00048 -0.00048 -3.14111 D81 3.12126 0.00001 0.00000 0.00029 0.00029 3.12154 D82 -0.01306 0.00000 0.00000 -0.00016 -0.00016 -0.01322 D83 -0.00673 -0.00001 0.00000 -0.00039 -0.00039 -0.00713 D84 -3.13936 0.00001 0.00000 0.00045 0.00045 -3.13891 D85 3.12755 0.00000 0.00000 0.00006 0.00006 3.12761 D86 -0.00507 0.00002 0.00000 0.00090 0.00090 -0.00417 D87 0.00421 0.00001 0.00000 0.00045 0.00045 0.00466 D88 -3.13010 0.00001 0.00000 0.00024 0.00024 -3.12986 D89 3.13683 -0.00001 0.00000 -0.00039 -0.00039 3.13644 D90 0.00252 -0.00001 0.00000 -0.00060 -0.00060 0.00192 D91 0.01142 0.00000 0.00000 -0.00008 -0.00008 0.01134 D92 -3.12920 -0.00002 0.00000 -0.00115 -0.00115 -3.13035 D93 -3.13742 0.00000 0.00000 0.00013 0.00013 -3.13729 D94 0.00515 -0.00002 0.00000 -0.00094 -0.00094 0.00421 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 1.84713 0.00012 0.00000 0.00101 0.00101 1.84814 D97 -1.87165 -0.00001 0.00000 0.00030 0.00030 -1.87135 D98 -1.84713 -0.00012 0.00000 -0.00101 -0.00101 -1.84814 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 2.56440 -0.00013 0.00000 -0.00071 -0.00071 2.56369 D101 1.87165 0.00001 0.00000 -0.00030 -0.00030 1.87135 D102 -2.56440 0.00013 0.00000 0.00071 0.00071 -2.56369 D103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D104 -1.87702 0.00004 0.00000 0.00307 0.00307 -1.87395 D105 1.24400 0.00009 0.00000 0.00517 0.00517 1.24917 D106 0.11844 0.00006 0.00000 0.00299 0.00299 0.12143 D107 -3.04372 0.00011 0.00000 0.00509 0.00509 -3.03863 D108 2.72582 -0.00006 0.00000 0.00236 0.00236 2.72819 D109 -0.43634 -0.00001 0.00000 0.00446 0.00446 -0.43188 D110 -1.24400 -0.00009 0.00000 -0.00517 -0.00517 -1.24917 D111 1.87702 -0.00004 0.00000 -0.00307 -0.00307 1.87395 D112 3.04372 -0.00011 0.00000 -0.00509 -0.00509 3.03863 D113 -0.11844 -0.00006 0.00000 -0.00299 -0.00299 -0.12143 D114 0.43634 0.00001 0.00000 -0.00446 -0.00446 0.43188 D115 -2.72582 0.00006 0.00000 -0.00236 -0.00236 -2.72819 D116 0.19556 0.00006 0.00000 0.00473 0.00473 0.20029 D117 -2.96428 0.00011 0.00000 0.00660 0.00660 -2.95769 D118 -0.19556 -0.00006 0.00000 -0.00473 -0.00473 -0.20029 D119 2.96428 -0.00011 0.00000 -0.00660 -0.00660 2.95769 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.024174 0.001800 NO RMS Displacement 0.006300 0.001200 NO Predicted change in Energy=-5.545965D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043942 -0.035154 -0.026855 2 6 0 -0.021228 -0.038556 1.445398 3 6 0 1.182076 -0.075850 2.175545 4 6 0 1.171440 -0.058337 3.567079 5 6 0 -0.041213 -0.010851 4.260887 6 6 0 -1.242479 0.010308 3.551413 7 6 0 -1.232265 -0.010174 2.158546 8 1 0 -2.171273 -0.004112 1.612694 9 1 0 -2.190011 0.036178 4.082057 10 1 0 -0.047680 0.000242 5.347317 11 1 0 2.110417 -0.088185 4.113260 12 1 0 2.132629 -0.131841 1.651557 13 6 0 0.994299 0.528704 -0.798600 14 6 0 1.038894 0.474531 -2.180264 15 6 0 0.051079 -0.150581 -2.970786 16 1 0 -0.973234 -0.096150 -2.609491 17 6 0 0.168532 -0.269066 -4.433735 18 6 0 1.416253 -0.360317 -5.079731 19 6 0 1.495280 -0.451722 -6.466160 20 6 0 0.329940 -0.461709 -7.238193 21 6 0 -0.914458 -0.388156 -6.611370 22 6 0 -0.994000 -0.299607 -5.223410 23 1 0 -1.966186 -0.253241 -4.741300 24 1 0 -1.825788 -0.406261 -7.202316 25 1 0 0.393467 -0.535641 -8.320318 26 1 0 2.467398 -0.521827 -6.946738 27 1 0 2.330951 -0.372752 -4.492856 28 6 0 0.161475 -2.187182 -2.117458 29 6 0 0.116027 -2.131974 -0.709392 30 6 0 -1.232082 -2.592467 -0.300806 31 8 0 -1.692770 -2.801087 0.789544 32 8 0 -2.001867 -2.754473 -1.459192 33 6 0 -1.158687 -2.681623 -2.574725 34 8 0 -1.548740 -2.976048 -3.672811 35 1 0 0.953342 -2.311913 -0.049870 36 1 0 1.039060 -2.416039 -2.705600 37 1 0 1.943892 0.824359 -2.671047 38 1 0 1.866698 0.918130 -0.279432 39 1 0 -1.042726 -0.011736 -0.456501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472432 0.000000 3 C 2.520980 1.407993 0.000000 4 C 3.793949 2.434004 1.391684 0.000000 5 C 4.287812 2.815697 2.418536 1.397910 0.000000 6 C 3.773931 2.434983 2.789068 2.414946 1.395293 7 C 2.487713 1.405702 2.415294 2.786410 2.416287 8 H 2.686004 2.156819 3.401014 3.872504 3.398548 9 H 4.636146 3.414846 3.875346 3.401983 2.156739 10 H 5.374290 3.902202 3.402680 2.158456 1.086506 11 H 4.667400 3.415239 2.148652 1.086684 2.158075 12 H 2.750250 2.165711 1.086853 2.144414 3.398357 13 C 1.411194 2.527568 3.040770 4.408531 5.192476 14 C 2.463632 3.812157 4.392777 5.773514 6.549096 15 C 2.947725 4.418196 5.269674 6.633806 7.233612 16 H 2.745417 4.165544 5.248080 6.538430 6.933833 17 C 4.418196 5.886709 6.689334 8.066179 8.700984 18 C 5.269674 6.689334 7.264626 8.655544 9.460100 19 C 6.633806 8.066179 8.655544 10.046169 10.845494 20 C 7.233612 8.700984 9.460100 10.845494 11.513899 21 C 6.651184 8.113667 9.038964 10.395219 10.913794 22 C 5.289303 6.744437 7.715563 9.056491 9.536408 23 H 5.095938 6.488774 7.601695 8.883234 9.208890 24 H 7.402699 8.841640 9.853969 11.184109 11.608019 25 H 8.320056 9.787148 10.535485 11.922384 12.599646 26 H 7.377565 8.766684 9.223177 10.603522 11.496308 27 H 5.069443 6.395881 6.773156 8.148980 9.076682 28 C 3.007331 4.164603 4.891750 6.153533 6.742462 29 C 2.210905 3.007384 3.699590 4.868477 5.406253 30 C 2.833121 3.322327 4.277129 5.211456 5.375124 31 O 3.321976 3.294811 4.196743 4.841599 4.750083 32 O 3.644140 4.442497 5.524837 6.527054 6.640101 33 C 3.839023 4.943785 5.902058 7.073393 7.423434 34 O 4.919987 6.095754 7.076141 8.266101 8.602825 35 H 2.485706 2.890288 3.163031 4.267141 4.986648 36 H 3.743953 4.899737 5.415027 6.702446 7.448750 37 H 3.417894 4.642352 4.988005 6.347444 7.258783 38 H 2.150138 2.730302 2.735620 4.028960 5.011750 39 H 1.087526 2.159026 3.446958 4.592809 4.822528 6 7 8 9 10 6 C 0.000000 7 C 1.393055 0.000000 8 H 2.149767 1.086152 0.000000 9 H 1.086310 2.149260 2.469763 0.000000 10 H 2.157063 3.401707 4.296171 2.488324 0.000000 11 H 3.401071 3.873050 4.959110 4.302339 2.487589 12 H 3.875695 3.405048 4.305972 4.961932 4.292998 13 C 4.918792 3.740680 4.014856 5.848351 6.255980 14 C 6.186460 4.921217 4.992073 7.059365 7.620372 15 C 6.651184 5.289303 5.095938 7.402699 8.320056 16 H 6.167703 4.775842 4.389830 6.802563 8.011039 17 C 8.113667 6.744437 6.488774 8.841640 9.787148 18 C 9.038964 7.715563 7.601695 9.853969 10.535485 19 C 10.395219 9.056491 8.883234 11.184109 11.922384 20 C 10.913794 9.536408 9.208890 11.608019 12.599646 21 C 10.175880 8.783809 8.328403 10.777591 11.996348 22 C 8.783809 7.391469 6.943025 9.388019 10.617236 23 H 8.328403 6.943025 6.362182 8.830939 10.272542 24 H 10.777591 9.388019 8.830939 11.298915 12.681491 25 H 11.996348 10.617236 10.272542 12.681491 13.685249 26 H 11.147086 9.841519 9.749316 11.984871 12.559537 27 H 8.810585 7.554411 7.594975 9.702342 10.130450 28 C 6.239884 4.996608 4.911368 6.993340 7.781481 29 C 4.958767 3.813791 3.892508 5.742533 6.423152 30 C 4.649101 3.566042 3.353080 5.199701 6.326631 31 O 3.966690 3.142520 2.954591 4.374696 5.597059 32 O 5.772941 4.605594 4.126701 6.207139 7.598413 33 C 6.692017 5.435616 5.072364 7.263802 8.437150 34 O 7.823141 6.549908 6.095614 8.344023 9.616351 35 H 4.814933 3.866780 4.225314 5.697984 5.956319 36 H 7.088215 5.882774 5.896719 7.906488 8.477553 37 H 7.038085 5.840325 5.997614 7.957059 8.302993 38 H 5.016622 4.050810 4.553667 6.021405 6.013956 39 H 4.012949 2.621907 2.356956 4.681566 5.888511 11 12 13 14 15 11 H 0.000000 12 H 2.462190 0.000000 13 C 5.074705 2.781256 0.000000 14 C 6.408841 4.030731 1.383445 0.000000 15 C 7.377565 5.069443 2.463632 1.411194 0.000000 16 H 7.396239 5.272968 2.746080 2.135082 1.087526 17 C 8.766684 6.395881 3.812157 2.527568 1.472432 18 C 9.223177 6.773156 4.392777 3.040770 2.520980 19 C 10.603522 8.148980 5.773514 4.408531 3.793949 20 C 11.496308 9.076682 6.549096 5.192476 4.287812 21 C 11.147086 8.810585 6.186460 4.918792 3.773931 22 C 9.841519 7.554411 4.921217 3.740680 2.487713 23 H 9.749316 7.594975 4.992073 4.014856 2.686004 24 H 11.984871 9.702342 7.059365 5.848351 4.636146 25 H 12.559537 10.130450 7.620372 6.255980 5.374290 26 H 11.074251 8.613643 6.408841 5.074705 4.667400 27 H 8.613643 6.152332 4.030731 2.781256 2.750250 28 C 6.857551 4.723912 3.131935 2.803307 2.210905 29 C 5.604698 3.693413 2.803307 3.131935 3.007331 30 C 6.076817 4.603008 3.866042 4.253960 3.839023 31 O 5.733338 4.743587 4.563995 5.197252 4.919987 32 O 7.421064 5.800777 4.493622 4.493622 3.644140 33 C 7.883027 5.932589 4.253960 3.866042 2.833121 34 O 9.074805 7.070424 5.197252 4.563995 3.321976 35 H 4.859572 3.006374 2.937921 3.508585 3.743953 36 H 7.284474 5.039670 3.508585 2.937921 2.485706 37 H 6.847429 4.431123 2.120188 1.087322 2.150138 38 H 4.513071 2.214019 1.087322 2.120188 3.417894 39 H 5.552555 3.813294 2.135082 2.746080 2.745417 16 17 18 19 20 16 H 0.000000 17 C 2.159026 0.000000 18 C 3.446958 1.407993 0.000000 19 C 4.592809 2.434004 1.391684 0.000000 20 C 4.822528 2.815697 2.418536 1.397910 0.000000 21 C 4.012949 2.434983 2.789068 2.414946 1.395293 22 C 2.621907 1.405702 2.415294 2.786410 2.416287 23 H 2.356956 2.156819 3.401014 3.872504 3.398548 24 H 4.681566 3.414846 3.875346 3.401983 2.156739 25 H 5.888511 3.902202 3.402680 2.158456 1.086506 26 H 5.552555 3.415239 2.148652 1.086684 2.158075 27 H 3.813294 2.165711 1.086853 2.144414 3.398357 28 C 2.429419 3.007384 3.699590 4.868477 5.406253 29 C 2.990225 4.164603 4.891750 6.153533 6.742462 30 C 3.410077 4.943785 5.902058 7.073393 7.423434 31 O 4.403164 6.095754 7.076141 8.266101 8.602825 32 O 3.073752 4.442497 5.524837 6.527054 6.640101 33 C 2.592349 3.322327 4.277129 5.211456 5.375124 34 O 3.123406 3.294811 4.196743 4.841599 4.750083 35 H 3.895248 4.899737 5.415027 6.702446 7.448750 36 H 3.072532 2.890288 3.163031 4.267141 4.986648 37 H 3.059534 2.730302 2.735620 4.028960 5.011750 38 H 3.810926 4.642352 4.988005 6.347444 7.258783 39 H 2.155765 4.165544 5.248080 6.538430 6.933833 21 22 23 24 25 21 C 0.000000 22 C 1.393055 0.000000 23 H 2.149767 1.086152 0.000000 24 H 1.086310 2.149260 2.469763 0.000000 25 H 2.157063 3.401707 4.296171 2.488324 0.000000 26 H 3.401071 3.873050 4.959110 4.302339 2.487589 27 H 3.875695 3.405048 4.305972 4.961932 4.292998 28 C 4.958767 3.813791 3.892508 5.742533 6.423152 29 C 6.239884 4.996608 4.911368 6.993340 7.781481 30 C 6.692017 5.435616 5.072364 7.263802 8.437150 31 O 7.823141 6.549908 6.095614 8.344023 9.616351 32 O 5.772941 4.605594 4.126701 6.207139 7.598413 33 C 4.649101 3.566042 3.353080 5.199701 6.326631 34 O 3.966690 3.142520 2.954591 4.374696 5.597059 35 H 7.088215 5.882774 5.896719 7.906488 8.477553 36 H 4.814933 3.866780 4.225314 5.697984 5.956319 37 H 5.016622 4.050810 4.553667 6.021405 6.013956 38 H 7.038085 5.840325 5.997614 7.957059 8.302993 39 H 6.167703 4.775842 4.389830 6.802563 8.011039 26 27 28 29 30 26 H 0.000000 27 H 2.462190 0.000000 28 C 5.604698 3.693413 0.000000 29 C 6.857551 4.723912 1.409880 0.000000 30 C 7.883027 5.932589 2.325184 1.482024 0.000000 31 O 9.074805 7.070424 3.502251 2.442595 1.201923 32 O 7.421064 5.800777 2.331348 2.331348 1.400241 33 C 6.076817 4.603008 1.482024 2.325184 2.276849 34 O 5.733338 4.743587 2.442595 3.502251 3.408493 35 H 7.284474 5.039670 2.217550 1.080945 2.217602 36 H 4.859572 3.006374 1.080945 2.217550 3.312438 37 H 4.513071 2.214019 3.543000 3.991126 5.232547 38 H 6.847429 4.431123 3.991126 3.543000 4.682647 39 H 7.396239 5.272968 2.990225 2.429419 2.592349 31 32 33 34 35 31 O 0.000000 32 O 2.270359 0.000000 33 C 3.408493 1.400241 0.000000 34 O 4.468106 2.270359 1.201923 0.000000 35 H 2.818833 3.303833 3.312438 4.452773 0.000000 36 H 4.452773 3.303833 2.217602 2.818833 2.659153 37 H 6.192323 5.463117 4.682647 5.257861 4.205706 38 H 5.257861 5.463117 5.232547 6.192323 3.364535 39 H 3.123406 3.073752 3.410077 4.403164 3.072532 36 37 38 39 36 H 0.000000 37 H 3.364535 0.000000 38 H 4.205706 2.394697 0.000000 39 H 3.895248 3.810926 3.059534 0.000000 Stoichiometry C20H16O3 Framework group CS[SG(O),X(C20H16O2)] Deg. of freedom 56 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698775 0.408358 -1.473862 2 6 0 -0.703088 0.315467 -2.943355 3 6 0 -1.502859 -0.616278 -3.632313 4 6 0 -1.499749 -0.666589 -5.023084 5 6 0 -0.692265 0.207233 -5.756950 6 6 0 0.117891 1.125337 -5.087940 7 6 0 0.117210 1.173973 -3.695735 8 1 0 0.758124 1.883972 -3.181091 9 1 0 0.756888 1.800947 -5.649458 10 1 0 -0.689240 0.164846 -6.842624 11 1 0 -2.123440 -1.392987 -5.537125 12 1 0 -2.122123 -1.315178 -3.076166 13 6 0 -1.828312 0.086067 -0.691722 14 6 0 -1.828312 0.086067 0.691722 15 6 0 -0.698775 0.408358 1.473862 16 1 0 -0.028419 1.167658 1.077882 17 6 0 -0.703088 0.315467 2.943355 18 6 0 -1.502859 -0.616278 3.632313 19 6 0 -1.499749 -0.666589 5.023084 20 6 0 -0.692265 0.207233 5.756950 21 6 0 0.117891 1.125337 5.087940 22 6 0 0.117210 1.173973 3.695735 23 1 0 0.758124 1.883972 3.181091 24 1 0 0.756888 1.800947 5.649458 25 1 0 -0.689240 0.164846 6.842624 26 1 0 -2.123440 -1.392987 5.537125 27 1 0 -2.122123 -1.315178 3.076166 28 6 0 0.702777 -1.118899 0.704940 29 6 0 0.702777 -1.118899 -0.704940 30 6 0 1.969409 -0.483188 -1.138425 31 8 0 2.445074 -0.349170 -2.234053 32 8 0 2.611252 0.019505 0.000000 33 6 0 1.969409 -0.483188 1.138425 34 8 0 2.445074 -0.349170 2.234053 35 1 0 0.258522 -1.881074 -1.329576 36 1 0 0.258522 -1.881074 1.329576 37 1 0 -2.709350 -0.301725 1.197348 38 1 0 -2.709350 -0.301725 -1.197348 39 1 0 -0.028419 1.167658 -1.077882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6111395 0.1415335 0.1239998 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A' symmetry. There are 185 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 185 symmetry adapted basis functions of A" symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1784.7301156472 Hartrees. NAtoms= 39 NActive= 39 NUniq= 20 SFac= 3.80D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 3.23D-04 NBF= 192 185 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 192 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/246451/Gau-16931.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000206 Ang= -0.02 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') (A') (A') (A') (A") (A") (A') (A") (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -997.373941356 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000006771 0.000048991 0.000075073 2 6 0.000066748 -0.000006826 -0.000066104 3 6 -0.000066602 -0.000020884 -0.000037614 4 6 -0.000014044 0.000011181 -0.000008249 5 6 0.000009926 -0.000005951 0.000018739 6 6 -0.000022314 0.000004372 -0.000012401 7 6 -0.000015365 0.000023961 0.000006352 8 1 -0.000020425 -0.000004321 0.000003350 9 1 -0.000007172 -0.000011285 -0.000011051 10 1 0.000003911 -0.000002322 -0.000003272 11 1 0.000005745 0.000009178 -0.000010657 12 1 0.000027915 0.000023681 -0.000016692 13 6 -0.000063064 0.000007054 0.000046844 14 6 -0.000059899 0.000003209 -0.000051215 15 6 0.000011715 0.000042986 -0.000078082 16 1 0.000009106 -0.000062570 -0.000007617 17 6 0.000062336 -0.000001467 0.000070595 18 6 -0.000068938 -0.000018047 0.000034765 19 6 -0.000014518 0.000011757 0.000006428 20 6 0.000011097 -0.000007374 -0.000017538 21 6 -0.000023055 0.000005272 0.000010559 22 6 -0.000014864 0.000023352 -0.000009183 23 1 -0.000020177 -0.000004622 -0.000004310 24 1 -0.000007897 -0.000010404 0.000011415 25 1 0.000003687 -0.000002049 0.000003688 26 1 0.000005070 0.000009998 0.000010254 27 1 0.000026842 0.000024985 0.000016551 28 6 -0.000043241 0.000040998 -0.000212539 29 6 -0.000056733 0.000057387 0.000205455 30 6 0.000041064 -0.000012046 0.000096126 31 8 0.000067257 -0.000018049 0.000055364 32 8 -0.000005450 0.000056800 -0.000002403 33 6 0.000047138 -0.000019424 -0.000092045 34 8 0.000070637 -0.000022154 -0.000049337 35 1 -0.000010913 -0.000030558 0.000000014 36 1 -0.000010967 -0.000030493 0.000001673 37 1 0.000030607 -0.000026873 -0.000013182 38 1 0.000029626 -0.000025682 0.000017187 39 1 0.000008438 -0.000061759 0.000013058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212539 RMS 0.000043514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187261 RMS 0.000030148 Search for a saddle point. Step number 9 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02277 0.00546 0.00950 0.01166 0.01209 Eigenvalues --- 0.01214 0.01673 0.01760 0.01835 0.02003 Eigenvalues --- 0.02069 0.02074 0.02089 0.02093 0.02101 Eigenvalues --- 0.02129 0.02137 0.02137 0.02144 0.02150 Eigenvalues --- 0.02152 0.02163 0.02167 0.02170 0.02170 Eigenvalues --- 0.02174 0.02293 0.02354 0.03313 0.03554 Eigenvalues --- 0.03683 0.04147 0.04423 0.04809 0.05011 Eigenvalues --- 0.05998 0.06665 0.07012 0.07240 0.08004 Eigenvalues --- 0.08166 0.09295 0.10030 0.11325 0.13853 Eigenvalues --- 0.14305 0.15900 0.15921 0.15996 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.17016 0.20411 Eigenvalues --- 0.21995 0.21998 0.21999 0.22000 0.22960 Eigenvalues --- 0.23465 0.23474 0.24928 0.24995 0.25000 Eigenvalues --- 0.25103 0.32310 0.33611 0.35084 0.35084 Eigenvalues --- 0.35196 0.35196 0.35207 0.35210 0.35223 Eigenvalues --- 0.35223 0.35243 0.35243 0.35244 0.35245 Eigenvalues --- 0.35268 0.35269 0.36140 0.36145 0.36206 Eigenvalues --- 0.36250 0.37473 0.41174 0.41181 0.41593 Eigenvalues --- 0.41734 0.41736 0.44291 0.44942 0.44945 Eigenvalues --- 0.45305 0.45359 0.45359 0.46388 0.46388 Eigenvalues --- 0.46451 0.47014 0.47014 0.47503 1.03836 Eigenvalues --- 1.03838 Eigenvectors required to have negative eigenvalues: R3 R22 D50 D11 D100 1 0.54092 0.54092 -0.16910 0.16910 0.15961 D102 D12 D53 D114 D109 1 -0.15961 0.15119 -0.15119 -0.15070 0.15070 RFO step: Lambda0=7.388180099D-09 Lambda=-1.42238514D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083618 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 9.08D-09 for atom 36. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78249 -0.00014 0.00000 -0.00045 -0.00045 2.78204 R2 2.66677 -0.00004 0.00000 -0.00017 -0.00017 2.66660 R3 4.17801 -0.00003 0.00000 -0.00036 -0.00036 4.17764 R4 2.05513 -0.00002 0.00000 -0.00005 -0.00005 2.05508 R5 2.66072 -0.00008 0.00000 -0.00021 -0.00021 2.66051 R6 2.65639 0.00003 0.00000 0.00007 0.00007 2.65646 R7 2.62990 -0.00001 0.00000 -0.00003 -0.00003 2.62987 R8 2.05385 0.00003 0.00000 0.00011 0.00011 2.05396 R9 2.64167 0.00001 0.00000 0.00003 0.00003 2.64170 R10 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R11 2.63672 0.00003 0.00000 0.00007 0.00007 2.63679 R12 2.05320 0.00000 0.00000 -0.00001 -0.00001 2.05319 R13 2.63249 -0.00002 0.00000 -0.00004 -0.00004 2.63245 R14 2.05283 0.00000 0.00000 0.00000 0.00000 2.05283 R15 2.05253 0.00001 0.00000 0.00005 0.00005 2.05258 R16 2.61433 0.00004 0.00000 0.00010 0.00010 2.61443 R17 2.05474 0.00003 0.00000 0.00009 0.00009 2.05483 R18 2.66677 -0.00004 0.00000 -0.00017 -0.00017 2.66660 R19 2.05474 0.00003 0.00000 0.00009 0.00009 2.05483 R20 2.05513 -0.00002 0.00000 -0.00005 -0.00005 2.05508 R21 2.78249 -0.00014 0.00000 -0.00045 -0.00045 2.78204 R22 4.17801 -0.00003 0.00000 -0.00036 -0.00036 4.17764 R23 2.66072 -0.00008 0.00000 -0.00021 -0.00021 2.66051 R24 2.65639 0.00003 0.00000 0.00007 0.00007 2.65646 R25 2.62990 -0.00001 0.00000 -0.00003 -0.00003 2.62987 R26 2.05385 0.00003 0.00000 0.00011 0.00011 2.05396 R27 2.64167 0.00001 0.00000 0.00003 0.00003 2.64170 R28 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R29 2.63672 0.00003 0.00000 0.00007 0.00007 2.63679 R30 2.05320 0.00000 0.00000 -0.00001 -0.00001 2.05319 R31 2.63249 -0.00002 0.00000 -0.00004 -0.00004 2.63245 R32 2.05283 0.00000 0.00000 0.00000 0.00000 2.05283 R33 2.05253 0.00001 0.00000 0.00005 0.00005 2.05258 R34 2.66429 0.00019 0.00000 0.00040 0.00040 2.66469 R35 2.80062 -0.00008 0.00000 -0.00030 -0.00030 2.80032 R36 2.04269 -0.00001 0.00000 -0.00003 -0.00003 2.04266 R37 2.80062 -0.00008 0.00000 -0.00030 -0.00030 2.80032 R38 2.04269 -0.00001 0.00000 -0.00003 -0.00003 2.04266 R39 2.27131 0.00003 0.00000 0.00003 0.00003 2.27134 R40 2.64607 0.00012 0.00000 0.00032 0.00032 2.64639 R41 2.64607 0.00012 0.00000 0.00032 0.00032 2.64639 R42 2.27131 0.00003 0.00000 0.00003 0.00003 2.27134 A1 2.13694 -0.00001 0.00000 0.00001 0.00001 2.13695 A2 1.88112 0.00001 0.00000 0.00011 0.00011 1.88124 A3 1.99241 0.00000 0.00000 -0.00004 -0.00004 1.99237 A4 1.72833 -0.00001 0.00000 -0.00039 -0.00039 1.72794 A5 2.03871 0.00002 0.00000 0.00034 0.00034 2.03905 A6 1.53570 0.00000 0.00000 -0.00030 -0.00030 1.53539 A7 2.13147 -0.00003 0.00000 -0.00012 -0.00012 2.13134 A8 2.08740 0.00000 0.00000 0.00001 0.00001 2.08740 A9 2.06431 0.00003 0.00000 0.00012 0.00012 2.06443 A10 2.10790 -0.00001 0.00000 -0.00006 -0.00006 2.10784 A11 2.09301 0.00000 0.00000 0.00004 0.00004 2.09305 A12 2.08219 0.00000 0.00000 0.00003 0.00003 2.08222 A13 2.09824 0.00001 0.00000 0.00005 0.00005 2.09829 A14 2.08933 -0.00002 0.00000 -0.00012 -0.00012 2.08921 A15 2.09560 0.00001 0.00000 0.00007 0.00007 2.09567 A16 2.08862 -0.00001 0.00000 -0.00002 -0.00002 2.08861 A17 2.09647 0.00000 0.00000 -0.00004 -0.00004 2.09643 A18 2.09805 0.00001 0.00000 0.00005 0.00005 2.09811 A19 2.09656 -0.00001 0.00000 -0.00004 -0.00004 2.09652 A20 2.09779 0.00002 0.00000 0.00012 0.00012 2.09790 A21 2.08882 -0.00001 0.00000 -0.00008 -0.00008 2.08874 A22 2.11049 -0.00001 0.00000 -0.00004 -0.00004 2.11044 A23 2.08284 0.00002 0.00000 0.00011 0.00011 2.08295 A24 2.08986 -0.00001 0.00000 -0.00007 -0.00007 2.08979 A25 2.15825 0.00002 0.00000 -0.00010 -0.00010 2.15815 A26 2.06267 -0.00002 0.00000 -0.00001 -0.00001 2.06266 A27 2.05445 0.00000 0.00000 0.00004 0.00004 2.05449 A28 2.15825 0.00002 0.00000 -0.00010 -0.00010 2.15815 A29 2.05445 0.00000 0.00000 0.00004 0.00004 2.05449 A30 2.06267 -0.00002 0.00000 -0.00001 -0.00001 2.06266 A31 2.03871 0.00002 0.00000 0.00034 0.00034 2.03905 A32 2.13694 -0.00001 0.00000 0.00001 0.00001 2.13695 A33 1.72833 -0.00001 0.00000 -0.00039 -0.00039 1.72794 A34 1.99241 0.00000 0.00000 -0.00004 -0.00004 1.99237 A35 1.53570 0.00000 0.00000 -0.00030 -0.00030 1.53539 A36 1.88112 0.00001 0.00000 0.00011 0.00011 1.88124 A37 2.13147 -0.00003 0.00000 -0.00012 -0.00012 2.13134 A38 2.08740 0.00000 0.00000 0.00001 0.00001 2.08740 A39 2.06431 0.00003 0.00000 0.00012 0.00012 2.06443 A40 2.10790 -0.00001 0.00000 -0.00006 -0.00006 2.10784 A41 2.09301 0.00000 0.00000 0.00004 0.00004 2.09305 A42 2.08219 0.00000 0.00000 0.00003 0.00003 2.08222 A43 2.09824 0.00001 0.00000 0.00005 0.00005 2.09829 A44 2.08933 -0.00002 0.00000 -0.00012 -0.00012 2.08921 A45 2.09560 0.00001 0.00000 0.00007 0.00007 2.09567 A46 2.08862 -0.00001 0.00000 -0.00002 -0.00002 2.08861 A47 2.09647 0.00000 0.00000 -0.00004 -0.00004 2.09643 A48 2.09805 0.00001 0.00000 0.00005 0.00005 2.09811 A49 2.09656 -0.00001 0.00000 -0.00004 -0.00004 2.09652 A50 2.09779 0.00002 0.00000 0.00012 0.00012 2.09790 A51 2.08882 -0.00001 0.00000 -0.00008 -0.00008 2.08874 A52 2.11049 -0.00001 0.00000 -0.00004 -0.00004 2.11044 A53 2.08284 0.00002 0.00000 0.00011 0.00011 2.08295 A54 2.08986 -0.00001 0.00000 -0.00007 -0.00007 2.08979 A55 1.92601 -0.00001 0.00000 -0.00008 -0.00009 1.92592 A56 1.71505 0.00000 0.00000 0.00025 0.00025 1.71530 A57 1.59636 0.00002 0.00000 0.00029 0.00029 1.59665 A58 1.86763 0.00003 0.00000 0.00008 0.00008 1.86771 A59 2.18690 -0.00001 0.00000 -0.00004 -0.00004 2.18686 A60 2.07680 -0.00002 0.00000 -0.00031 -0.00031 2.07649 A61 1.92601 -0.00001 0.00000 -0.00008 -0.00009 1.92592 A62 1.71505 0.00000 0.00000 0.00025 0.00025 1.71530 A63 1.59636 0.00002 0.00000 0.00029 0.00029 1.59665 A64 1.86763 0.00003 0.00000 0.00008 0.00008 1.86771 A65 2.18690 -0.00001 0.00000 -0.00004 -0.00004 2.18686 A66 2.07680 -0.00002 0.00000 -0.00031 -0.00031 2.07649 A67 2.28193 -0.00005 0.00000 -0.00020 -0.00020 2.28173 A68 1.88384 -0.00006 0.00000 -0.00035 -0.00035 1.88349 A69 2.11728 0.00011 0.00000 0.00055 0.00055 2.11783 A70 1.89864 0.00006 0.00000 0.00008 0.00008 1.89872 A71 1.88384 -0.00006 0.00000 -0.00035 -0.00035 1.88349 A72 2.28193 -0.00005 0.00000 -0.00020 -0.00020 2.28173 A73 2.11728 0.00011 0.00000 0.00055 0.00055 2.11783 D1 -0.52134 0.00000 0.00000 0.00046 0.00046 -0.52089 D2 2.62554 0.00000 0.00000 0.00022 0.00022 2.62577 D3 1.45990 -0.00001 0.00000 0.00004 0.00004 1.45994 D4 -1.67640 -0.00002 0.00000 -0.00019 -0.00019 -1.67659 D5 3.13433 -0.00001 0.00000 -0.00027 -0.00027 3.13406 D6 -0.00197 -0.00002 0.00000 -0.00051 -0.00051 -0.00247 D7 3.07060 0.00002 0.00000 0.00036 0.00036 3.07096 D8 0.06630 0.00002 0.00000 0.00094 0.00094 0.06724 D9 1.01356 0.00002 0.00000 0.00051 0.00051 1.01407 D10 -1.99074 0.00002 0.00000 0.00109 0.00109 -1.98965 D11 -0.59772 0.00003 0.00000 0.00100 0.00100 -0.59672 D12 2.68117 0.00003 0.00000 0.00158 0.00158 2.68274 D13 -3.09451 0.00002 0.00000 -0.00026 -0.00026 -3.09477 D14 1.23980 -0.00001 0.00000 -0.00043 -0.00043 1.23937 D15 -0.84727 0.00001 0.00000 -0.00019 -0.00019 -0.84747 D16 -0.85333 0.00000 0.00000 -0.00040 -0.00040 -0.85373 D17 -2.80220 -0.00002 0.00000 -0.00057 -0.00057 -2.80277 D18 1.39391 0.00000 0.00000 -0.00034 -0.00034 1.39357 D19 1.18579 0.00002 0.00000 -0.00013 -0.00013 1.18566 D20 -0.76308 -0.00001 0.00000 -0.00030 -0.00030 -0.76338 D21 -2.85016 0.00001 0.00000 -0.00006 -0.00006 -2.85022 D22 3.12507 0.00000 0.00000 0.00003 0.00003 3.12510 D23 -0.03032 0.00001 0.00000 0.00043 0.00043 -0.02989 D24 -0.02175 0.00001 0.00000 0.00026 0.00026 -0.02149 D25 3.10605 0.00001 0.00000 0.00066 0.00066 3.10671 D26 -3.12242 0.00000 0.00000 -0.00014 -0.00014 -3.12256 D27 0.01908 0.00000 0.00000 -0.00010 -0.00010 0.01898 D28 0.02427 -0.00001 0.00000 -0.00037 -0.00037 0.02390 D29 -3.11742 0.00000 0.00000 -0.00032 -0.00032 -3.11775 D30 0.00635 0.00000 0.00000 0.00007 0.00007 0.00641 D31 3.14111 0.00000 0.00000 0.00008 0.00008 3.14119 D32 -3.12154 -0.00001 0.00000 -0.00033 -0.00033 -3.12187 D33 0.01322 -0.00001 0.00000 -0.00032 -0.00032 0.01290 D34 0.00713 -0.00001 0.00000 -0.00030 -0.00030 0.00682 D35 3.13891 0.00000 0.00000 -0.00021 -0.00021 3.13870 D36 -3.12761 -0.00001 0.00000 -0.00031 -0.00031 -3.12792 D37 0.00417 0.00000 0.00000 -0.00022 -0.00022 0.00396 D38 -0.00466 0.00000 0.00000 0.00020 0.00020 -0.00446 D39 3.12986 0.00000 0.00000 0.00008 0.00008 3.12995 D40 -3.13644 0.00000 0.00000 0.00011 0.00011 -3.13633 D41 -0.00192 0.00000 0.00000 -0.00001 -0.00001 -0.00192 D42 -0.01134 0.00000 0.00000 0.00014 0.00014 -0.01120 D43 3.13035 0.00000 0.00000 0.00010 0.00010 3.13045 D44 3.13729 0.00001 0.00000 0.00025 0.00025 3.13754 D45 -0.00421 0.00000 0.00000 0.00021 0.00021 -0.00400 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.00490 0.00000 0.00000 0.00058 0.00058 -3.00432 D48 3.00490 0.00000 0.00000 -0.00058 -0.00058 3.00432 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.59772 -0.00003 0.00000 -0.00100 -0.00100 0.59672 D51 -3.07060 -0.00002 0.00000 -0.00036 -0.00036 -3.07096 D52 -1.01356 -0.00002 0.00000 -0.00051 -0.00051 -1.01407 D53 -2.68117 -0.00003 0.00000 -0.00158 -0.00158 -2.68274 D54 -0.06630 -0.00002 0.00000 -0.00094 -0.00094 -0.06724 D55 1.99074 -0.00002 0.00000 -0.00109 -0.00109 1.98965 D56 0.52134 0.00000 0.00000 -0.00046 -0.00046 0.52089 D57 -2.62554 0.00000 0.00000 -0.00022 -0.00022 -2.62577 D58 -3.13433 0.00001 0.00000 0.00027 0.00027 -3.13406 D59 0.00197 0.00002 0.00000 0.00051 0.00051 0.00247 D60 -1.45990 0.00001 0.00000 -0.00004 -0.00004 -1.45994 D61 1.67640 0.00002 0.00000 0.00019 0.00019 1.67659 D62 0.85333 0.00000 0.00000 0.00040 0.00040 0.85373 D63 2.80220 0.00002 0.00000 0.00057 0.00057 2.80277 D64 -1.39391 0.00000 0.00000 0.00034 0.00034 -1.39357 D65 -1.18579 -0.00002 0.00000 0.00013 0.00013 -1.18566 D66 0.76308 0.00001 0.00000 0.00030 0.00030 0.76338 D67 2.85016 -0.00001 0.00000 0.00006 0.00006 2.85022 D68 3.09451 -0.00002 0.00000 0.00026 0.00026 3.09477 D69 -1.23980 0.00001 0.00000 0.00043 0.00043 -1.23937 D70 0.84727 -0.00001 0.00000 0.00019 0.00019 0.84747 D71 -3.12507 0.00000 0.00000 -0.00003 -0.00003 -3.12510 D72 0.03032 -0.00001 0.00000 -0.00043 -0.00043 0.02989 D73 0.02175 -0.00001 0.00000 -0.00026 -0.00026 0.02149 D74 -3.10605 -0.00001 0.00000 -0.00066 -0.00066 -3.10671 D75 3.12242 0.00000 0.00000 0.00014 0.00014 3.12256 D76 -0.01908 0.00000 0.00000 0.00010 0.00010 -0.01898 D77 -0.02427 0.00001 0.00000 0.00037 0.00037 -0.02390 D78 3.11742 0.00000 0.00000 0.00032 0.00032 3.11775 D79 -0.00635 0.00000 0.00000 -0.00007 -0.00007 -0.00641 D80 -3.14111 0.00000 0.00000 -0.00008 -0.00008 -3.14119 D81 3.12154 0.00001 0.00000 0.00033 0.00033 3.12187 D82 -0.01322 0.00001 0.00000 0.00032 0.00032 -0.01290 D83 -0.00713 0.00001 0.00000 0.00030 0.00030 -0.00682 D84 -3.13891 0.00000 0.00000 0.00021 0.00021 -3.13870 D85 3.12761 0.00001 0.00000 0.00031 0.00031 3.12792 D86 -0.00417 0.00000 0.00000 0.00022 0.00022 -0.00396 D87 0.00466 0.00000 0.00000 -0.00020 -0.00020 0.00446 D88 -3.12986 0.00000 0.00000 -0.00008 -0.00008 -3.12995 D89 3.13644 0.00000 0.00000 -0.00011 -0.00011 3.13633 D90 0.00192 0.00000 0.00000 0.00001 0.00001 0.00192 D91 0.01134 0.00000 0.00000 -0.00014 -0.00014 0.01120 D92 -3.13035 0.00000 0.00000 -0.00010 -0.00010 -3.13045 D93 -3.13729 -0.00001 0.00000 -0.00025 -0.00025 -3.13754 D94 0.00421 0.00000 0.00000 -0.00021 -0.00021 0.00400 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 1.84814 0.00001 0.00000 0.00029 0.00029 1.84843 D97 -1.87135 -0.00001 0.00000 -0.00029 -0.00029 -1.87165 D98 -1.84814 -0.00001 0.00000 -0.00029 -0.00029 -1.84843 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 2.56369 -0.00002 0.00000 -0.00058 -0.00058 2.56311 D101 1.87135 0.00001 0.00000 0.00029 0.00029 1.87165 D102 -2.56369 0.00002 0.00000 0.00058 0.00058 -2.56311 D103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D104 -1.87395 0.00001 0.00000 0.00117 0.00117 -1.87278 D105 1.24917 0.00002 0.00000 0.00159 0.00159 1.25076 D106 0.12143 0.00001 0.00000 0.00120 0.00120 0.12263 D107 -3.03863 0.00001 0.00000 0.00162 0.00162 -3.03702 D108 2.72819 -0.00001 0.00000 0.00076 0.00076 2.72895 D109 -0.43188 0.00000 0.00000 0.00117 0.00117 -0.43071 D110 -1.24917 -0.00002 0.00000 -0.00159 -0.00159 -1.25076 D111 1.87395 -0.00001 0.00000 -0.00117 -0.00117 1.87278 D112 3.03863 -0.00001 0.00000 -0.00162 -0.00162 3.03702 D113 -0.12143 -0.00001 0.00000 -0.00120 -0.00120 -0.12263 D114 0.43188 0.00000 0.00000 -0.00117 -0.00117 0.43071 D115 -2.72819 0.00001 0.00000 -0.00076 -0.00076 -2.72895 D116 0.20029 0.00002 0.00000 0.00200 0.00200 0.20229 D117 -2.95769 0.00002 0.00000 0.00236 0.00236 -2.95532 D118 -0.20029 -0.00002 0.00000 -0.00200 -0.00200 -0.20229 D119 2.95769 -0.00002 0.00000 -0.00236 -0.00236 2.95532 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003830 0.001800 NO RMS Displacement 0.000836 0.001200 YES Predicted change in Energy=-7.074984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043642 -0.035321 -0.026975 2 6 0 -0.021316 -0.038459 1.445047 3 6 0 1.181790 -0.075688 2.175306 4 6 0 1.170877 -0.057962 3.566818 5 6 0 -0.041893 -0.010406 4.260448 6 6 0 -1.243065 0.010974 3.550744 7 6 0 -1.232560 -0.009596 2.157901 8 1 0 -2.171510 -0.003270 1.611900 9 1 0 -2.190747 0.036979 4.081110 10 1 0 -0.048489 0.000655 5.346871 11 1 0 2.109815 -0.087693 4.113077 12 1 0 2.132501 -0.131424 1.651459 13 6 0 0.995015 0.527822 -0.798515 14 6 0 1.039612 0.473648 -2.180232 15 6 0 0.051369 -0.150737 -2.970634 16 1 0 -0.972844 -0.096581 -2.609096 17 6 0 0.168421 -0.268943 -4.433399 18 6 0 1.415952 -0.360137 -5.079525 19 6 0 1.494703 -0.451329 -6.465967 20 6 0 0.329234 -0.461233 -7.237834 21 6 0 -0.915083 -0.387441 -6.610795 22 6 0 -0.994334 -0.298981 -5.222832 23 1 0 -1.966472 -0.252339 -4.740592 24 1 0 -1.826581 -0.405391 -7.201485 25 1 0 0.392632 -0.535197 -8.319958 26 1 0 2.466786 -0.521324 -6.946633 27 1 0 2.330818 -0.372329 -4.492800 28 6 0 0.161736 -2.187235 -2.117555 29 6 0 0.116281 -2.132019 -0.709275 30 6 0 -1.231527 -2.592808 -0.300607 31 8 0 -1.691418 -2.802853 0.789827 32 8 0 -2.001564 -2.753417 -1.459224 33 6 0 -1.158121 -2.681978 -2.574861 34 8 0 -1.547377 -2.977827 -3.672867 35 1 0 0.953549 -2.312228 -0.049792 36 1 0 1.039271 -2.416359 -2.705640 37 1 0 1.945106 0.822332 -2.671016 38 1 0 1.867907 0.916110 -0.279227 39 1 0 -1.042312 -0.012194 -0.456835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472194 0.000000 3 C 2.520586 1.407881 0.000000 4 C 3.793536 2.433849 1.391667 0.000000 5 C 4.287495 2.815616 2.418569 1.397926 0.000000 6 C 3.773702 2.434969 2.789132 2.414980 1.395331 7 C 2.487542 1.405740 2.415317 2.786377 2.416276 8 H 2.686030 2.156945 3.401071 3.872499 3.398547 9 H 4.635908 3.414814 3.875407 3.402062 2.156844 10 H 5.373968 3.902115 3.402681 2.158444 1.086500 11 H 4.666920 3.415044 2.148564 1.086686 2.158133 12 H 2.749905 2.165681 1.086910 2.144462 3.398449 13 C 1.411104 2.527286 3.040185 4.407971 5.192107 14 C 2.463536 3.811886 4.392346 5.773078 6.548765 15 C 2.947453 4.417706 5.269173 6.633264 7.233045 16 H 2.744908 4.164716 5.247227 6.537503 6.932873 17 C 4.417706 5.886022 6.688741 8.065538 8.700233 18 C 5.269173 6.688741 7.264181 8.655092 9.459530 19 C 6.633264 8.065538 8.655092 10.045714 10.844884 20 C 7.233045 8.700233 9.459530 10.844884 11.513100 21 C 6.650570 8.112779 9.038232 10.394402 10.912769 22 C 5.288692 6.743533 7.714779 9.055616 9.535356 23 H 5.095347 6.487796 7.600816 8.882218 9.207673 24 H 7.401988 8.840596 9.853081 11.183104 11.606766 25 H 8.319482 9.786390 10.534918 11.921781 12.598842 26 H 7.377000 8.766077 9.222776 10.603148 11.495790 27 H 5.069046 6.395469 6.772880 8.148726 9.076348 28 C 3.007231 4.164478 4.891605 6.153395 6.742326 29 C 2.210713 3.007163 3.699272 4.868147 5.405960 30 C 2.833140 3.322140 4.276697 5.210947 5.374686 31 O 3.322884 3.295516 4.196701 4.841368 4.750147 32 O 3.643191 4.441527 5.523928 6.526175 6.639206 33 C 3.839086 4.943701 5.901866 7.073183 7.423255 34 O 4.920578 6.096047 7.076150 8.266049 8.602881 35 H 2.485803 2.890489 3.163110 4.267178 4.986727 36 H 3.743967 4.899740 5.415043 6.702469 7.448752 37 H 3.417842 4.642171 4.987578 6.347040 7.258568 38 H 2.150087 2.730107 2.734804 4.028241 5.011428 39 H 1.087500 2.158767 3.446567 4.592394 4.822198 6 7 8 9 10 6 C 0.000000 7 C 1.393035 0.000000 8 H 2.149728 1.086178 0.000000 9 H 1.086308 2.149192 2.469613 0.000000 10 H 2.157125 3.401715 4.296189 2.488521 0.000000 11 H 3.401140 3.873020 4.959108 4.302487 2.487636 12 H 3.875823 3.405137 4.306100 4.962059 4.293044 13 C 4.918556 3.740495 4.014852 5.848141 6.255604 14 C 6.186176 4.920944 4.991896 7.059059 7.620038 15 C 6.650570 5.288692 5.095347 7.401988 8.319482 16 H 6.166703 4.774859 4.388886 6.801470 8.010075 17 C 8.112779 6.743533 6.487796 8.840596 9.786390 18 C 9.038232 7.714779 7.600816 9.853081 10.534918 19 C 10.394402 9.055616 8.882218 11.183104 11.921781 20 C 10.912769 9.535356 9.207673 11.606766 12.598842 21 C 10.174634 8.782572 8.326998 10.776098 11.995306 22 C 8.782572 7.390244 6.941668 9.386566 10.616168 23 H 8.326998 6.941668 6.360678 8.829294 10.271299 24 H 10.776098 9.386566 8.829294 11.297135 12.680210 25 H 11.995306 10.616168 10.271299 12.680210 13.684442 26 H 11.146357 9.840710 9.748367 11.983966 12.559034 27 H 8.810117 7.553877 7.594374 9.701753 10.130121 28 C 6.239808 4.996568 4.911474 6.993193 7.781305 29 C 4.958629 3.813758 3.892739 5.742362 6.422799 30 C 4.648948 3.566125 3.353649 5.199551 6.326108 31 O 3.967532 3.143956 2.957018 4.375674 5.596921 32 O 5.772084 4.604727 4.126014 6.206239 7.597522 33 C 6.691954 5.435642 5.072613 7.263677 8.436922 34 O 7.823433 6.550371 6.096417 8.344289 9.616325 35 H 4.815209 3.867181 4.225931 5.698221 5.956297 36 H 7.088254 5.882835 5.896886 7.906445 8.477507 37 H 7.037971 5.840214 5.997626 7.956963 8.302776 38 H 5.016582 4.050854 4.553955 6.021468 6.013619 39 H 4.012671 2.621649 2.356869 4.681268 5.888196 11 12 13 14 15 11 H 0.000000 12 H 2.462110 0.000000 13 C 5.073990 2.780442 0.000000 14 C 6.408290 4.030184 1.383498 0.000000 15 C 7.377000 5.069046 2.463536 1.411104 0.000000 16 H 7.395301 5.272259 2.746006 2.135196 1.087500 17 C 8.766077 6.395469 3.811886 2.527286 1.472194 18 C 9.222776 6.772880 4.392346 3.040185 2.520586 19 C 10.603148 8.148726 5.773078 4.407971 3.793536 20 C 11.495790 9.076348 6.548765 5.192107 4.287495 21 C 11.146357 8.810117 6.186176 4.918556 3.773702 22 C 9.840710 7.553877 4.920944 3.740495 2.487542 23 H 9.748367 7.594374 4.991896 4.014852 2.686030 24 H 11.983966 9.701753 7.059059 5.848141 4.635908 25 H 12.559034 10.130121 7.620038 6.255604 5.373968 26 H 11.073963 8.613418 6.408290 5.073990 4.666920 27 H 8.613418 6.152177 4.030184 2.780442 2.749905 28 C 6.857394 4.723954 3.131414 2.802658 2.210713 29 C 5.604330 3.693317 2.802658 3.131414 3.007231 30 C 6.076246 4.602788 3.865713 4.253730 3.839086 31 O 5.732840 4.743553 4.564334 5.197618 4.920578 32 O 7.420246 5.800146 4.492499 4.492499 3.643191 33 C 7.882781 5.932563 4.253730 3.865713 2.833140 34 O 9.074627 7.070500 5.197618 4.564334 3.322884 35 H 4.859524 3.006674 2.937378 3.508174 3.743967 36 H 7.284480 5.039881 3.508174 2.937378 2.485803 37 H 6.846837 4.430413 2.120299 1.087368 2.150087 38 H 4.512036 2.212439 1.087368 2.120299 3.417842 39 H 5.552089 3.812946 2.135196 2.746006 2.744908 16 17 18 19 20 16 H 0.000000 17 C 2.158767 0.000000 18 C 3.446567 1.407881 0.000000 19 C 4.592394 2.433849 1.391667 0.000000 20 C 4.822198 2.815616 2.418569 1.397926 0.000000 21 C 4.012671 2.434969 2.789132 2.414980 1.395331 22 C 2.621649 1.405740 2.415317 2.786377 2.416276 23 H 2.356869 2.156945 3.401071 3.872499 3.398547 24 H 4.681268 3.414814 3.875407 3.402062 2.156844 25 H 5.888196 3.902115 3.402681 2.158444 1.086500 26 H 5.552089 3.415044 2.148564 1.086686 2.158133 27 H 3.812946 2.165681 1.086910 2.144462 3.398449 28 C 2.428934 3.007163 3.699272 4.868147 5.405960 29 C 2.989737 4.164478 4.891605 6.153395 6.742326 30 C 3.409867 4.943701 5.901866 7.073183 7.423255 31 O 4.403741 6.096047 7.076150 8.266049 8.602881 32 O 3.072336 4.441527 5.523928 6.526175 6.639206 33 C 2.592253 3.322140 4.276697 5.210947 5.374686 34 O 3.124624 3.295516 4.196701 4.841368 4.750147 35 H 3.894884 4.899740 5.415043 6.702469 7.448752 36 H 3.072344 2.890489 3.163110 4.267178 4.986727 37 H 3.059848 2.730107 2.734804 4.028241 5.011428 38 H 3.810997 4.642171 4.987578 6.347040 7.258568 39 H 2.155035 4.164716 5.247227 6.537503 6.932873 21 22 23 24 25 21 C 0.000000 22 C 1.393035 0.000000 23 H 2.149728 1.086178 0.000000 24 H 1.086308 2.149192 2.469613 0.000000 25 H 2.157125 3.401715 4.296189 2.488521 0.000000 26 H 3.401140 3.873020 4.959108 4.302487 2.487636 27 H 3.875823 3.405137 4.306100 4.962059 4.293044 28 C 4.958629 3.813758 3.892739 5.742362 6.422799 29 C 6.239808 4.996568 4.911474 6.993193 7.781305 30 C 6.691954 5.435642 5.072613 7.263677 8.436922 31 O 7.823433 6.550371 6.096417 8.344289 9.616325 32 O 5.772084 4.604727 4.126014 6.206239 7.597522 33 C 4.648948 3.566125 3.353649 5.199551 6.326108 34 O 3.967532 3.143956 2.957018 4.375674 5.596921 35 H 7.088254 5.882835 5.896886 7.906445 8.477507 36 H 4.815209 3.867181 4.225931 5.698221 5.956297 37 H 5.016582 4.050854 4.553955 6.021468 6.013619 38 H 7.037971 5.840214 5.997626 7.956963 8.302776 39 H 6.166703 4.774859 4.388886 6.801470 8.010075 26 27 28 29 30 26 H 0.000000 27 H 2.462110 0.000000 28 C 5.604330 3.693317 0.000000 29 C 6.857394 4.723954 1.410095 0.000000 30 C 7.882781 5.932563 2.325289 1.481865 0.000000 31 O 9.074627 7.070500 3.502289 2.442355 1.201942 32 O 7.420246 5.800146 2.331057 2.331057 1.400409 33 C 6.076246 4.602788 1.481865 2.325289 2.277185 34 O 5.732840 4.743553 2.442355 3.502289 3.408833 35 H 7.284480 5.039881 2.217709 1.080930 2.217248 36 H 4.859524 3.006674 1.080930 2.217709 3.312377 37 H 4.512036 2.212439 3.541783 3.990140 5.231923 38 H 6.846837 4.430413 3.990140 3.541783 4.681822 39 H 7.395301 5.272259 2.989737 2.428934 2.592253 31 32 33 34 35 31 O 0.000000 32 O 2.270873 0.000000 33 C 3.408833 1.400409 0.000000 34 O 4.468445 2.270873 1.201942 0.000000 35 H 2.818070 3.303610 3.312377 4.452452 0.000000 36 H 4.452452 3.303610 2.217248 2.818070 2.659272 37 H 6.192229 5.461742 4.681822 5.257599 4.204696 38 H 5.257599 5.461742 5.231923 6.192229 3.363161 39 H 3.124624 3.072336 3.409867 4.403741 3.072344 36 37 38 39 36 H 0.000000 37 H 3.363161 0.000000 38 H 4.204696 2.394871 0.000000 39 H 3.894884 3.810997 3.059848 0.000000 Stoichiometry C20H16O3 Framework group CS[SG(O),X(C20H16O2)] Deg. of freedom 56 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698978 0.407887 -1.473727 2 6 0 -0.703183 0.315468 -2.943011 3 6 0 -1.502543 -0.616369 -3.632090 4 6 0 -1.499379 -0.666332 -5.022857 5 6 0 -0.692167 0.207910 -5.756550 6 6 0 0.117447 1.126388 -5.087317 7 6 0 0.116613 1.174752 -3.695122 8 1 0 0.757049 1.885120 -3.180339 9 1 0 0.756216 1.802434 -5.648568 10 1 0 -0.689014 0.165596 -6.842221 11 1 0 -2.122876 -1.392839 -5.536981 12 1 0 -2.121860 -1.315428 -3.076089 13 6 0 -1.828174 0.084403 -0.691749 14 6 0 -1.828174 0.084403 0.691749 15 6 0 -0.698978 0.407887 1.473727 16 1 0 -0.028752 1.167145 1.077518 17 6 0 -0.703183 0.315468 2.943011 18 6 0 -1.502543 -0.616369 3.632090 19 6 0 -1.499379 -0.666332 5.022857 20 6 0 -0.692167 0.207910 5.756550 21 6 0 0.117447 1.126388 5.087317 22 6 0 0.116613 1.174752 3.695122 23 1 0 0.757049 1.885120 3.180339 24 1 0 0.756216 1.802434 5.648568 25 1 0 -0.689014 0.165596 6.842221 26 1 0 -2.122876 -1.392839 5.536981 27 1 0 -2.121860 -1.315428 3.076089 28 6 0 0.703044 -1.118782 0.705047 29 6 0 0.703044 -1.118782 -0.705047 30 6 0 1.969464 -0.483061 -1.138593 31 8 0 2.445564 -0.350442 -2.234222 32 8 0 2.610296 0.021008 0.000000 33 6 0 1.969464 -0.483061 1.138593 34 8 0 2.445564 -0.350442 2.234222 35 1 0 0.259279 -1.881260 -1.329636 36 1 0 0.259279 -1.881260 1.329636 37 1 0 -2.708594 -0.304838 1.197436 38 1 0 -2.708594 -0.304838 -1.197436 39 1 0 -0.028752 1.167145 -1.077518 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6110955 0.1415495 0.1240181 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A' symmetry. There are 185 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 185 symmetry adapted basis functions of A" symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1784.7764449669 Hartrees. NAtoms= 39 NActive= 39 NUniq= 20 SFac= 3.80D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 3.23D-04 NBF= 192 185 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 192 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/246451/Gau-16931.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000090 Ang= -0.01 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') (A') (A') (A') (A") (A") (A') (A") (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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. SCF Done: E(RB3LYP) = -997.373941652 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000025915 -0.000004292 -0.000021344 2 6 -0.000004686 0.000007214 0.000005822 3 6 0.000001553 -0.000003637 0.000004809 4 6 -0.000006502 0.000005680 0.000017140 5 6 0.000007712 -0.000001182 -0.000002426 6 6 -0.000000422 -0.000005767 -0.000000005 7 6 0.000000653 0.000001254 0.000004723 8 1 -0.000000446 -0.000010616 -0.000002344 9 1 -0.000000445 -0.000005985 0.000001523 10 1 -0.000000831 0.000001672 -0.000000360 11 1 -0.000001992 0.000006237 0.000002618 12 1 -0.000010306 0.000003887 0.000011364 13 6 -0.000000071 0.000027781 -0.000031892 14 6 -0.000002054 0.000030190 0.000029550 15 6 -0.000027247 -0.000002675 0.000019901 16 1 0.000002209 -0.000012854 0.000005997 17 6 -0.000004283 0.000006725 -0.000006658 18 6 0.000001851 -0.000003998 -0.000004400 19 6 -0.000005370 0.000004306 -0.000017914 20 6 0.000007537 -0.000000969 0.000003002 21 6 -0.000000436 -0.000005750 0.000000429 22 6 0.000000959 0.000000882 -0.000004754 23 1 -0.000000623 -0.000010401 0.000003134 24 1 -0.000000361 -0.000006087 -0.000001076 25 1 -0.000000848 0.000001693 0.000000174 26 1 -0.000001803 0.000006008 -0.000003220 27 1 -0.000009543 0.000002960 -0.000012273 28 6 0.000027618 0.000034693 -0.000070063 29 6 0.000023137 0.000040136 0.000068767 30 6 0.000068264 -0.000008975 0.000006145 31 8 0.000003846 0.000015917 -0.000047675 32 8 -0.000125626 -0.000052683 -0.000001989 33 6 0.000068495 -0.000009255 -0.000001016 34 8 0.000000808 0.000019607 0.000046432 35 1 0.000017887 -0.000023575 -0.000006445 36 1 0.000017376 -0.000022953 0.000009407 37 1 -0.000011621 -0.000005596 0.000009025 38 1 -0.000011030 -0.000006314 -0.000009289 39 1 0.000002558 -0.000013278 -0.000004819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125626 RMS 0.000022219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000069716 RMS 0.000013243 Search for a saddle point. Step number 10 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02298 0.00480 0.00950 0.00982 0.01166 Eigenvalues --- 0.01214 0.01673 0.01752 0.01850 0.02003 Eigenvalues --- 0.02069 0.02074 0.02089 0.02093 0.02116 Eigenvalues --- 0.02129 0.02137 0.02137 0.02144 0.02150 Eigenvalues --- 0.02152 0.02164 0.02167 0.02170 0.02170 Eigenvalues --- 0.02190 0.02263 0.02354 0.03313 0.03554 Eigenvalues --- 0.03574 0.04147 0.04426 0.04828 0.05011 Eigenvalues --- 0.05986 0.06665 0.07014 0.07239 0.08004 Eigenvalues --- 0.08172 0.09378 0.10030 0.11378 0.13853 Eigenvalues --- 0.14305 0.15900 0.15922 0.15991 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16019 0.17017 0.20411 Eigenvalues --- 0.21993 0.21998 0.21999 0.22000 0.23181 Eigenvalues --- 0.23465 0.23551 0.24887 0.24995 0.25000 Eigenvalues --- 0.25359 0.32309 0.33589 0.35084 0.35092 Eigenvalues --- 0.35196 0.35196 0.35207 0.35221 0.35223 Eigenvalues --- 0.35223 0.35243 0.35243 0.35244 0.35245 Eigenvalues --- 0.35268 0.35269 0.36140 0.36145 0.36206 Eigenvalues --- 0.36402 0.37513 0.41174 0.41212 0.41579 Eigenvalues --- 0.41734 0.41746 0.44290 0.44944 0.44948 Eigenvalues --- 0.45305 0.45359 0.45360 0.46384 0.46388 Eigenvalues --- 0.46458 0.47014 0.47023 0.47419 1.03838 Eigenvalues --- 1.03892 Eigenvectors required to have negative eigenvalues: R3 R22 D102 D100 D11 1 0.54324 0.54324 -0.16480 0.16480 0.16369 D50 D12 D53 D109 D114 1 -0.16369 0.14268 -0.14268 0.13717 -0.13717 RFO step: Lambda0=1.868207306D-08 Lambda=-2.73191161D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079417 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 34. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78204 0.00004 0.00000 0.00010 0.00010 2.78214 R2 2.66660 0.00002 0.00000 -0.00005 -0.00005 2.66655 R3 4.17764 -0.00001 0.00000 0.00045 0.00045 4.17809 R4 2.05508 0.00000 0.00000 -0.00001 -0.00001 2.05507 R5 2.66051 0.00002 0.00000 0.00003 0.00003 2.66054 R6 2.65646 0.00000 0.00000 -0.00001 -0.00001 2.65646 R7 2.62987 0.00001 0.00000 0.00003 0.00003 2.62990 R8 2.05396 -0.00001 0.00000 -0.00003 -0.00003 2.05393 R9 2.64170 -0.00002 0.00000 -0.00003 -0.00003 2.64166 R10 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R11 2.63679 0.00000 0.00000 0.00000 0.00000 2.63680 R12 2.05319 0.00000 0.00000 0.00000 0.00000 2.05319 R13 2.63245 0.00000 0.00000 0.00001 0.00001 2.63246 R14 2.05283 0.00000 0.00000 0.00000 0.00000 2.05282 R15 2.05258 0.00000 0.00000 0.00001 0.00001 2.05258 R16 2.61443 -0.00001 0.00000 0.00007 0.00007 2.61450 R17 2.05483 -0.00001 0.00000 -0.00003 -0.00003 2.05480 R18 2.66660 0.00002 0.00000 -0.00005 -0.00005 2.66655 R19 2.05483 -0.00001 0.00000 -0.00003 -0.00003 2.05480 R20 2.05508 0.00000 0.00000 -0.00001 -0.00001 2.05507 R21 2.78204 0.00004 0.00000 0.00010 0.00010 2.78214 R22 4.17764 -0.00001 0.00000 0.00045 0.00045 4.17809 R23 2.66051 0.00002 0.00000 0.00003 0.00003 2.66054 R24 2.65646 0.00000 0.00000 -0.00001 -0.00001 2.65646 R25 2.62987 0.00001 0.00000 0.00003 0.00003 2.62990 R26 2.05396 -0.00001 0.00000 -0.00003 -0.00003 2.05393 R27 2.64170 -0.00002 0.00000 -0.00003 -0.00003 2.64166 R28 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R29 2.63679 0.00000 0.00000 0.00000 0.00000 2.63680 R30 2.05319 0.00000 0.00000 0.00000 0.00000 2.05319 R31 2.63245 0.00000 0.00000 0.00001 0.00001 2.63246 R32 2.05283 0.00000 0.00000 0.00000 0.00000 2.05282 R33 2.05258 0.00000 0.00000 0.00001 0.00001 2.05258 R34 2.66469 0.00002 0.00000 -0.00008 -0.00008 2.66462 R35 2.80032 0.00000 0.00000 0.00002 0.00002 2.80034 R36 2.04266 0.00001 0.00000 0.00002 0.00002 2.04268 R37 2.80032 0.00000 0.00000 0.00002 0.00002 2.80034 R38 2.04266 0.00001 0.00000 0.00002 0.00002 2.04268 R39 2.27134 -0.00005 0.00000 -0.00005 -0.00005 2.27129 R40 2.64639 0.00003 0.00000 0.00006 0.00006 2.64645 R41 2.64639 0.00003 0.00000 0.00006 0.00006 2.64645 R42 2.27134 -0.00005 0.00000 -0.00005 -0.00005 2.27129 A1 2.13695 0.00002 0.00000 0.00016 0.00016 2.13711 A2 1.88124 -0.00001 0.00000 -0.00008 -0.00008 1.88116 A3 1.99237 -0.00001 0.00000 0.00001 0.00001 1.99238 A4 1.72794 -0.00001 0.00000 -0.00008 -0.00008 1.72787 A5 2.03905 -0.00001 0.00000 -0.00003 -0.00003 2.03902 A6 1.53539 0.00001 0.00000 -0.00015 -0.00015 1.53525 A7 2.13134 0.00004 0.00000 0.00009 0.00009 2.13143 A8 2.08740 -0.00002 0.00000 -0.00004 -0.00004 2.08736 A9 2.06443 -0.00002 0.00000 -0.00005 -0.00005 2.06438 A10 2.10784 0.00001 0.00000 0.00003 0.00003 2.10787 A11 2.09305 0.00000 0.00000 -0.00001 -0.00001 2.09304 A12 2.08222 -0.00001 0.00000 -0.00002 -0.00002 2.08220 A13 2.09829 0.00000 0.00000 -0.00001 -0.00001 2.09827 A14 2.08921 0.00000 0.00000 0.00003 0.00003 2.08924 A15 2.09567 0.00000 0.00000 -0.00001 -0.00001 2.09566 A16 2.08861 0.00000 0.00000 -0.00001 -0.00001 2.08860 A17 2.09643 0.00000 0.00000 0.00000 0.00000 2.09643 A18 2.09811 0.00000 0.00000 0.00000 0.00000 2.09811 A19 2.09652 0.00001 0.00000 0.00002 0.00002 2.09654 A20 2.09790 0.00000 0.00000 -0.00002 -0.00002 2.09788 A21 2.08874 0.00000 0.00000 0.00001 0.00001 2.08875 A22 2.11044 0.00001 0.00000 0.00002 0.00002 2.11046 A23 2.08295 -0.00001 0.00000 -0.00003 -0.00003 2.08292 A24 2.08979 0.00000 0.00000 0.00001 0.00001 2.08980 A25 2.15815 0.00000 0.00000 -0.00002 -0.00002 2.15813 A26 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 A27 2.05449 0.00000 0.00000 -0.00001 -0.00001 2.05448 A28 2.15815 0.00000 0.00000 -0.00002 -0.00002 2.15813 A29 2.05449 0.00000 0.00000 -0.00001 -0.00001 2.05448 A30 2.06266 0.00000 0.00000 0.00000 0.00000 2.06266 A31 2.03905 -0.00001 0.00000 -0.00003 -0.00003 2.03902 A32 2.13695 0.00002 0.00000 0.00016 0.00016 2.13711 A33 1.72794 -0.00001 0.00000 -0.00008 -0.00008 1.72787 A34 1.99237 -0.00001 0.00000 0.00001 0.00001 1.99238 A35 1.53539 0.00001 0.00000 -0.00015 -0.00015 1.53525 A36 1.88124 -0.00001 0.00000 -0.00008 -0.00008 1.88116 A37 2.13134 0.00004 0.00000 0.00009 0.00009 2.13143 A38 2.08740 -0.00002 0.00000 -0.00004 -0.00004 2.08736 A39 2.06443 -0.00002 0.00000 -0.00005 -0.00005 2.06438 A40 2.10784 0.00001 0.00000 0.00003 0.00003 2.10787 A41 2.09305 0.00000 0.00000 -0.00001 -0.00001 2.09304 A42 2.08222 -0.00001 0.00000 -0.00002 -0.00002 2.08220 A43 2.09829 0.00000 0.00000 -0.00001 -0.00001 2.09827 A44 2.08921 0.00000 0.00000 0.00003 0.00003 2.08924 A45 2.09567 0.00000 0.00000 -0.00001 -0.00001 2.09566 A46 2.08861 0.00000 0.00000 -0.00001 -0.00001 2.08860 A47 2.09643 0.00000 0.00000 0.00000 0.00000 2.09643 A48 2.09811 0.00000 0.00000 0.00000 0.00000 2.09811 A49 2.09652 0.00001 0.00000 0.00002 0.00002 2.09654 A50 2.09790 0.00000 0.00000 -0.00002 -0.00002 2.09788 A51 2.08874 0.00000 0.00000 0.00001 0.00001 2.08875 A52 2.11044 0.00001 0.00000 0.00002 0.00002 2.11046 A53 2.08295 -0.00001 0.00000 -0.00003 -0.00003 2.08292 A54 2.08979 0.00000 0.00000 0.00001 0.00001 2.08980 A55 1.92592 0.00000 0.00000 -0.00004 -0.00004 1.92588 A56 1.71530 0.00000 0.00000 -0.00014 -0.00014 1.71516 A57 1.59665 0.00001 0.00000 0.00009 0.00009 1.59675 A58 1.86771 -0.00001 0.00000 -0.00004 -0.00004 1.86767 A59 2.18686 0.00000 0.00000 0.00004 0.00004 2.18690 A60 2.07649 0.00001 0.00000 0.00004 0.00004 2.07653 A61 1.92592 0.00000 0.00000 -0.00004 -0.00004 1.92588 A62 1.71530 0.00000 0.00000 -0.00014 -0.00014 1.71516 A63 1.59665 0.00001 0.00000 0.00009 0.00009 1.59675 A64 1.86771 -0.00001 0.00000 -0.00004 -0.00004 1.86767 A65 2.18686 0.00000 0.00000 0.00004 0.00004 2.18690 A66 2.07649 0.00001 0.00000 0.00004 0.00004 2.07653 A67 2.28173 0.00000 0.00000 -0.00003 -0.00003 2.28171 A68 1.88349 0.00005 0.00000 0.00018 0.00018 1.88366 A69 2.11783 -0.00005 0.00000 -0.00015 -0.00015 2.11768 A70 1.89872 -0.00007 0.00000 -0.00024 -0.00024 1.89848 A71 1.88349 0.00005 0.00000 0.00018 0.00018 1.88366 A72 2.28173 0.00000 0.00000 -0.00003 -0.00003 2.28171 A73 2.11783 -0.00005 0.00000 -0.00015 -0.00015 2.11768 D1 -0.52089 -0.00001 0.00000 -0.00094 -0.00094 -0.52183 D2 2.62577 0.00000 0.00000 -0.00084 -0.00084 2.62493 D3 1.45994 -0.00001 0.00000 -0.00101 -0.00101 1.45894 D4 -1.67659 -0.00001 0.00000 -0.00090 -0.00090 -1.67750 D5 3.13406 -0.00001 0.00000 -0.00121 -0.00121 3.13284 D6 -0.00247 -0.00001 0.00000 -0.00111 -0.00111 -0.00359 D7 3.07096 0.00000 0.00000 0.00006 0.00006 3.07102 D8 0.06724 0.00000 0.00000 0.00028 0.00028 0.06752 D9 1.01407 0.00000 0.00000 0.00013 0.00013 1.01420 D10 -1.98965 0.00001 0.00000 0.00036 0.00036 -1.98929 D11 -0.59672 0.00000 0.00000 0.00035 0.00035 -0.59637 D12 2.68274 0.00001 0.00000 0.00057 0.00057 2.68332 D13 -3.09477 -0.00002 0.00000 -0.00020 -0.00020 -3.09498 D14 1.23937 0.00000 0.00000 -0.00009 -0.00009 1.23929 D15 -0.84747 -0.00001 0.00000 -0.00013 -0.00013 -0.84760 D16 -0.85373 0.00000 0.00000 -0.00009 -0.00009 -0.85382 D17 -2.80277 0.00002 0.00000 0.00003 0.00003 -2.80275 D18 1.39357 0.00001 0.00000 -0.00002 -0.00002 1.39356 D19 1.18566 -0.00001 0.00000 -0.00015 -0.00015 1.18551 D20 -0.76338 0.00001 0.00000 -0.00003 -0.00003 -0.76341 D21 -2.85022 0.00000 0.00000 -0.00008 -0.00008 -2.85030 D22 3.12510 0.00000 0.00000 0.00009 0.00009 3.12519 D23 -0.02989 0.00000 0.00000 0.00000 0.00000 -0.02989 D24 -0.02149 0.00000 0.00000 -0.00001 -0.00001 -0.02150 D25 3.10671 0.00000 0.00000 -0.00010 -0.00010 3.10661 D26 -3.12256 0.00000 0.00000 -0.00004 -0.00004 -3.12260 D27 0.01898 0.00000 0.00000 -0.00002 -0.00002 0.01896 D28 0.02390 0.00000 0.00000 0.00006 0.00006 0.02396 D29 -3.11775 0.00000 0.00000 0.00008 0.00008 -3.11767 D30 0.00641 0.00000 0.00000 -0.00003 -0.00003 0.00638 D31 3.14119 0.00000 0.00000 -0.00008 -0.00008 3.14111 D32 -3.12187 0.00000 0.00000 0.00005 0.00005 -3.12181 D33 0.01290 0.00000 0.00000 0.00001 0.00001 0.01291 D34 0.00682 0.00000 0.00000 0.00003 0.00003 0.00685 D35 3.13870 0.00000 0.00000 0.00003 0.00003 3.13873 D36 -3.12792 0.00000 0.00000 0.00007 0.00007 -3.12785 D37 0.00396 0.00000 0.00000 0.00007 0.00007 0.00403 D38 -0.00446 0.00000 0.00000 0.00002 0.00002 -0.00445 D39 3.12995 0.00000 0.00000 0.00000 0.00000 3.12995 D40 -3.13633 0.00000 0.00000 0.00002 0.00002 -3.13631 D41 -0.00192 0.00000 0.00000 0.00000 0.00000 -0.00192 D42 -0.01120 0.00000 0.00000 -0.00006 -0.00006 -0.01126 D43 3.13045 0.00000 0.00000 -0.00008 -0.00008 3.13037 D44 3.13754 0.00000 0.00000 -0.00004 -0.00004 3.13750 D45 -0.00400 0.00000 0.00000 -0.00007 -0.00007 -0.00406 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.00432 0.00000 0.00000 0.00022 0.00022 -3.00410 D48 3.00432 0.00000 0.00000 -0.00022 -0.00022 3.00410 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.59672 0.00000 0.00000 -0.00035 -0.00035 0.59637 D51 -3.07096 0.00000 0.00000 -0.00006 -0.00006 -3.07102 D52 -1.01407 0.00000 0.00000 -0.00013 -0.00013 -1.01420 D53 -2.68274 -0.00001 0.00000 -0.00057 -0.00057 -2.68332 D54 -0.06724 0.00000 0.00000 -0.00028 -0.00028 -0.06752 D55 1.98965 -0.00001 0.00000 -0.00036 -0.00036 1.98929 D56 0.52089 0.00001 0.00000 0.00094 0.00094 0.52183 D57 -2.62577 0.00000 0.00000 0.00084 0.00084 -2.62493 D58 -3.13406 0.00001 0.00000 0.00121 0.00121 -3.13284 D59 0.00247 0.00001 0.00000 0.00111 0.00111 0.00359 D60 -1.45994 0.00001 0.00000 0.00101 0.00101 -1.45894 D61 1.67659 0.00001 0.00000 0.00090 0.00090 1.67750 D62 0.85373 0.00000 0.00000 0.00009 0.00009 0.85382 D63 2.80277 -0.00002 0.00000 -0.00003 -0.00003 2.80275 D64 -1.39357 -0.00001 0.00000 0.00002 0.00002 -1.39356 D65 -1.18566 0.00001 0.00000 0.00015 0.00015 -1.18551 D66 0.76338 -0.00001 0.00000 0.00003 0.00003 0.76341 D67 2.85022 0.00000 0.00000 0.00008 0.00008 2.85030 D68 3.09477 0.00002 0.00000 0.00020 0.00020 3.09498 D69 -1.23937 0.00000 0.00000 0.00009 0.00009 -1.23929 D70 0.84747 0.00001 0.00000 0.00013 0.00013 0.84760 D71 -3.12510 0.00000 0.00000 -0.00009 -0.00009 -3.12519 D72 0.02989 0.00000 0.00000 0.00000 0.00000 0.02989 D73 0.02149 0.00000 0.00000 0.00001 0.00001 0.02150 D74 -3.10671 0.00000 0.00000 0.00010 0.00010 -3.10661 D75 3.12256 0.00000 0.00000 0.00004 0.00004 3.12260 D76 -0.01898 0.00000 0.00000 0.00002 0.00002 -0.01896 D77 -0.02390 0.00000 0.00000 -0.00006 -0.00006 -0.02396 D78 3.11775 0.00000 0.00000 -0.00008 -0.00008 3.11767 D79 -0.00641 0.00000 0.00000 0.00003 0.00003 -0.00638 D80 -3.14119 0.00000 0.00000 0.00008 0.00008 -3.14111 D81 3.12187 0.00000 0.00000 -0.00005 -0.00005 3.12181 D82 -0.01290 0.00000 0.00000 -0.00001 -0.00001 -0.01291 D83 -0.00682 0.00000 0.00000 -0.00003 -0.00003 -0.00685 D84 -3.13870 0.00000 0.00000 -0.00003 -0.00003 -3.13873 D85 3.12792 0.00000 0.00000 -0.00007 -0.00007 3.12785 D86 -0.00396 0.00000 0.00000 -0.00007 -0.00007 -0.00403 D87 0.00446 0.00000 0.00000 -0.00002 -0.00002 0.00445 D88 -3.12995 0.00000 0.00000 0.00000 0.00000 -3.12995 D89 3.13633 0.00000 0.00000 -0.00002 -0.00002 3.13631 D90 0.00192 0.00000 0.00000 0.00000 0.00000 0.00192 D91 0.01120 0.00000 0.00000 0.00006 0.00006 0.01126 D92 -3.13045 0.00000 0.00000 0.00008 0.00008 -3.13037 D93 -3.13754 0.00000 0.00000 0.00004 0.00004 -3.13750 D94 0.00400 0.00000 0.00000 0.00007 0.00007 0.00406 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 1.84843 -0.00001 0.00000 -0.00020 -0.00020 1.84823 D97 -1.87165 -0.00002 0.00000 -0.00012 -0.00012 -1.87177 D98 -1.84843 0.00001 0.00000 0.00020 0.00020 -1.84823 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 2.56311 -0.00001 0.00000 0.00008 0.00008 2.56319 D101 1.87165 0.00002 0.00000 0.00012 0.00012 1.87177 D102 -2.56311 0.00001 0.00000 -0.00008 -0.00008 -2.56319 D103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D104 -1.87278 0.00001 0.00000 0.00003 0.00003 -1.87275 D105 1.25076 0.00000 0.00000 -0.00014 -0.00014 1.25061 D106 0.12263 0.00000 0.00000 -0.00008 -0.00008 0.12255 D107 -3.03702 -0.00001 0.00000 -0.00025 -0.00025 -3.03727 D108 2.72895 -0.00001 0.00000 -0.00001 -0.00001 2.72894 D109 -0.43071 -0.00001 0.00000 -0.00018 -0.00018 -0.43088 D110 -1.25076 0.00000 0.00000 0.00014 0.00014 -1.25061 D111 1.87278 -0.00001 0.00000 -0.00003 -0.00003 1.87275 D112 3.03702 0.00001 0.00000 0.00025 0.00025 3.03727 D113 -0.12263 0.00000 0.00000 0.00008 0.00008 -0.12255 D114 0.43071 0.00001 0.00000 0.00018 0.00018 0.43088 D115 -2.72895 0.00001 0.00000 0.00001 0.00001 -2.72894 D116 0.20229 -0.00001 0.00000 -0.00017 -0.00017 0.20212 D117 -2.95532 -0.00001 0.00000 -0.00032 -0.00032 -2.95564 D118 -0.20229 0.00001 0.00000 0.00017 0.00017 -0.20212 D119 2.95532 0.00001 0.00000 0.00032 0.00032 2.95564 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002827 0.001800 NO RMS Displacement 0.000794 0.001200 YES Predicted change in Energy=-1.272543D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043496 -0.035131 -0.026997 2 6 0 -0.021423 -0.038317 1.445082 3 6 0 1.181483 -0.076328 2.175661 4 6 0 1.170264 -0.058732 3.567190 5 6 0 -0.042628 -0.010490 4.260524 6 6 0 -1.243612 0.011673 3.550526 7 6 0 -1.232798 -0.008822 2.157679 8 1 0 -2.171614 -0.001962 1.611449 9 1 0 -2.191395 0.038218 4.080683 10 1 0 -0.049480 0.000494 5.346946 11 1 0 2.109044 -0.089144 4.113685 12 1 0 2.132275 -0.132656 1.652055 13 6 0 0.994992 0.528288 -0.798516 14 6 0 1.039590 0.474112 -2.180269 15 6 0 0.051515 -0.150545 -2.970617 16 1 0 -0.972643 -0.096930 -2.608855 17 6 0 0.168317 -0.268804 -4.433452 18 6 0 1.415668 -0.360803 -5.079847 19 6 0 1.494113 -0.452128 -6.466316 20 6 0 0.328506 -0.461324 -7.237951 21 6 0 -0.915641 -0.386729 -6.610668 22 6 0 -0.994584 -0.298192 -5.222687 23 1 0 -1.966602 -0.251000 -4.740252 24 1 0 -1.827253 -0.404124 -7.201198 25 1 0 0.391648 -0.535365 -8.320084 26 1 0 2.466052 -0.522820 -6.947175 27 1 0 2.330628 -0.373604 -4.493310 28 6 0 0.162796 -2.187234 -2.117500 29 6 0 0.117342 -2.132020 -0.709261 30 6 0 -1.230378 -2.593134 -0.300628 31 8 0 -1.690281 -2.803060 0.789796 32 8 0 -2.000522 -2.754100 -1.459164 33 6 0 -1.156977 -2.682297 -2.574741 34 8 0 -1.546244 -2.978028 -3.672748 35 1 0 0.954659 -2.311952 -0.049748 36 1 0 1.040382 -2.416085 -2.705634 37 1 0 1.945058 0.822840 -2.671038 38 1 0 1.867859 0.916618 -0.279247 39 1 0 -1.042097 -0.012561 -0.457034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472248 0.000000 3 C 2.520709 1.407897 0.000000 4 C 3.793672 2.433902 1.391686 0.000000 5 C 4.287592 2.815660 2.418561 1.397908 0.000000 6 C 3.773744 2.434983 2.789101 2.414960 1.395332 7 C 2.487557 1.405737 2.415292 2.786382 2.416292 8 H 2.685981 2.156924 3.401048 3.872505 3.398567 9 H 4.635934 3.414825 3.875376 3.402033 2.156831 10 H 5.374065 3.902159 3.402679 2.158429 1.086499 11 H 4.667075 3.415101 2.148597 1.086687 2.158110 12 H 2.750037 2.165676 1.086895 2.144452 3.398417 13 C 1.411077 2.527424 3.040735 4.408481 5.192381 14 C 2.463531 3.812021 4.392863 5.773585 6.549035 15 C 2.947413 4.417727 5.269394 6.633472 7.233110 16 H 2.744654 4.164452 5.247121 6.537358 6.932588 17 C 4.417727 5.886109 6.689090 8.065872 8.700370 18 C 5.269394 6.689090 7.264858 8.655791 9.460015 19 C 6.633472 8.065872 8.655791 10.046436 10.845354 20 C 7.233110 8.700370 9.460015 10.845354 11.513293 21 C 6.650487 8.112713 9.038465 10.394584 10.912677 22 C 5.288569 6.743420 7.714924 9.055708 9.535213 23 H 5.095067 6.487473 7.600711 8.882032 9.207252 24 H 7.401831 8.840418 9.853194 11.183139 11.606503 25 H 8.319548 9.786529 10.535427 11.922278 12.599039 26 H 7.377299 8.766541 9.223644 10.604071 11.496455 27 H 5.069416 6.396019 6.773779 8.149678 9.077104 28 C 3.007376 4.164585 4.891307 6.153147 6.742374 29 C 2.210949 3.007330 3.698789 4.867771 5.406037 30 C 2.833186 3.322072 4.275909 5.210210 5.374468 31 O 3.322723 3.295192 4.195560 4.840245 4.749648 32 O 3.643329 4.441503 5.523366 6.525574 6.638943 33 C 3.839054 4.943591 5.901339 7.072656 7.423017 34 O 4.920406 6.095832 7.075610 8.265495 8.602555 35 H 2.486111 2.890790 3.162579 4.266816 4.986958 36 H 3.744173 4.899964 5.414925 6.702410 7.448970 37 H 3.417808 4.642314 4.988190 6.347674 7.258918 38 H 2.150054 2.730311 2.735622 4.029023 5.011887 39 H 1.087495 2.158815 3.446659 4.592500 4.822271 6 7 8 9 10 6 C 0.000000 7 C 1.393040 0.000000 8 H 2.149743 1.086181 0.000000 9 H 1.086308 2.149201 2.469640 0.000000 10 H 2.157128 3.401729 4.296208 2.488503 0.000000 11 H 3.401119 3.873025 4.959115 4.302451 2.487608 12 H 3.875776 3.405101 4.306065 4.962012 4.293019 13 C 4.918578 3.740404 4.014535 5.848061 6.255893 14 C 6.186184 4.920850 4.991554 7.058951 7.620326 15 C 6.650487 5.288569 5.095067 7.401831 8.319548 16 H 6.166295 4.774441 4.388339 6.800995 8.009775 17 C 8.112713 6.743420 6.487473 8.840418 9.786529 18 C 9.038465 7.714924 7.600711 9.853194 10.535427 19 C 10.394584 9.055708 8.882032 11.183139 11.922278 20 C 10.912677 9.535213 9.207252 11.606503 12.599039 21 C 10.174289 8.782215 8.326387 10.775579 11.995195 22 C 8.782215 7.389877 6.941078 9.386065 10.616006 23 H 8.326387 6.941078 6.359886 8.828537 10.270841 24 H 10.775579 9.386065 8.828537 11.296420 12.679910 25 H 11.995195 10.616006 10.270841 12.679910 13.684643 26 H 11.146705 9.840938 9.748297 11.984166 12.559745 27 H 8.810615 7.554252 7.594497 9.702147 10.130919 28 C 6.240169 4.997031 4.912225 6.993735 7.781336 29 C 4.959173 3.814471 3.893862 5.743149 6.422857 30 C 4.649363 3.566784 3.355016 5.200331 6.325861 31 O 3.967854 3.144545 2.958538 4.376518 5.596406 32 O 5.772296 4.605160 4.127008 6.206719 7.597203 33 C 6.692076 5.435901 5.073251 7.264014 8.436650 34 O 7.823400 6.550444 6.096786 8.344438 9.615965 35 H 4.815973 3.868089 4.227199 5.699246 5.956510 36 H 7.088736 5.883373 5.897637 7.907091 8.477718 37 H 7.038002 5.840115 5.997248 7.956860 8.303163 38 H 5.016706 4.050817 4.553665 6.021472 6.014110 39 H 4.012697 2.621661 2.356808 4.681275 5.888264 11 12 13 14 15 11 H 0.000000 12 H 2.462125 0.000000 13 C 5.074649 2.781287 0.000000 14 C 6.408967 4.030985 1.383534 0.000000 15 C 7.377299 5.069416 2.463531 1.411077 0.000000 16 H 7.395229 5.272300 2.745872 2.135148 1.087495 17 C 8.766541 6.396019 3.812021 2.527424 1.472248 18 C 9.223644 6.773779 4.392863 3.040735 2.520709 19 C 10.604071 8.149678 5.773585 4.408481 3.793672 20 C 11.496455 9.077104 6.549035 5.192381 4.287592 21 C 11.146705 8.810615 6.186184 4.918578 3.773744 22 C 9.840938 7.554252 4.920850 3.740404 2.487557 23 H 9.748297 7.594497 4.991554 4.014535 2.685981 24 H 11.984166 9.702147 7.058951 5.848061 4.635934 25 H 12.559745 10.130919 7.620326 6.255893 5.374065 26 H 11.075115 8.614545 6.408967 5.074649 4.667075 27 H 8.614545 6.153285 4.030985 2.781287 2.750037 28 C 6.856934 4.723313 3.131506 2.802762 2.210949 29 C 5.603661 3.692319 2.802762 3.131506 3.007376 30 C 6.075184 4.601561 3.865674 4.253681 3.839054 31 O 5.731356 4.741992 4.564133 5.197436 4.920406 32 O 7.419377 5.799281 4.492619 4.492619 3.643329 33 C 7.882029 5.931750 4.253681 3.865674 2.833186 34 O 9.073881 7.069737 5.197436 4.564133 3.322723 35 H 4.858771 3.005369 2.937558 3.508346 3.744173 36 H 7.284216 5.039418 3.508346 2.937558 2.486111 37 H 6.847706 4.431383 2.120313 1.087354 2.150054 38 H 4.513046 2.213779 1.087354 2.120313 3.417808 39 H 5.552209 3.813046 2.135148 2.745872 2.744654 16 17 18 19 20 16 H 0.000000 17 C 2.158815 0.000000 18 C 3.446659 1.407897 0.000000 19 C 4.592500 2.433902 1.391686 0.000000 20 C 4.822271 2.815660 2.418561 1.397908 0.000000 21 C 4.012697 2.434983 2.789101 2.414960 1.395332 22 C 2.621661 1.405737 2.415292 2.786382 2.416292 23 H 2.356808 2.156924 3.401048 3.872505 3.398567 24 H 4.681275 3.414825 3.875376 3.402033 2.156831 25 H 5.888264 3.902159 3.402679 2.158429 1.086499 26 H 5.552209 3.415101 2.148597 1.086687 2.158110 27 H 3.813046 2.165676 1.086895 2.144452 3.398417 28 C 2.428996 3.007330 3.698789 4.867771 5.406037 29 C 2.989668 4.164585 4.891307 6.153147 6.742374 30 C 3.409600 4.943591 5.901339 7.072656 7.423017 31 O 4.403291 6.095832 7.075610 8.265495 8.602555 32 O 3.072275 4.441503 5.523366 6.525574 6.638943 33 C 2.592155 3.322072 4.275909 5.210210 5.374468 34 O 3.124358 3.295192 4.195560 4.840245 4.749648 35 H 3.894849 4.899964 5.414925 6.702410 7.448970 36 H 3.072477 2.890790 3.162579 4.266816 4.986958 37 H 3.059874 2.730311 2.735622 4.029023 5.011887 38 H 3.810880 4.642314 4.988190 6.347674 7.258918 39 H 2.154594 4.164452 5.247121 6.537358 6.932588 21 22 23 24 25 21 C 0.000000 22 C 1.393040 0.000000 23 H 2.149743 1.086181 0.000000 24 H 1.086308 2.149201 2.469640 0.000000 25 H 2.157128 3.401729 4.296208 2.488503 0.000000 26 H 3.401119 3.873025 4.959115 4.302451 2.487608 27 H 3.875776 3.405101 4.306065 4.962012 4.293019 28 C 4.959173 3.814471 3.893862 5.743149 6.422857 29 C 6.240169 4.997031 4.912225 6.993735 7.781336 30 C 6.692076 5.435901 5.073251 7.264014 8.436650 31 O 7.823400 6.550444 6.096786 8.344438 9.615965 32 O 5.772296 4.605160 4.127008 6.206719 7.597203 33 C 4.649363 3.566784 3.355016 5.200331 6.325861 34 O 3.967854 3.144545 2.958538 4.376518 5.596406 35 H 7.088736 5.883373 5.897637 7.907091 8.477718 36 H 4.815973 3.868089 4.227199 5.699246 5.956510 37 H 5.016706 4.050817 4.553665 6.021472 6.014110 38 H 7.038002 5.840115 5.997248 7.956860 8.303163 39 H 6.166295 4.774441 4.388339 6.800995 8.009775 26 27 28 29 30 26 H 0.000000 27 H 2.462125 0.000000 28 C 5.603661 3.692319 0.000000 29 C 6.856934 4.723313 1.410055 0.000000 30 C 7.882029 5.931750 2.325234 1.481876 0.000000 31 O 9.073881 7.069737 3.502215 2.442329 1.201917 32 O 7.419377 5.799281 2.331242 2.331242 1.400442 33 C 6.075184 4.601561 1.481876 2.325234 2.277044 34 O 5.731356 4.741992 2.442329 3.502215 3.408682 35 H 7.284216 5.039418 2.217702 1.080940 2.217294 36 H 4.858771 3.005369 1.080940 2.217702 3.312364 37 H 4.513046 2.213779 3.541668 3.990027 5.231742 38 H 6.847706 4.431383 3.990027 3.541668 4.681654 39 H 7.395229 5.272300 2.989668 2.428996 2.592155 31 32 33 34 35 31 O 0.000000 32 O 2.270786 0.000000 33 C 3.408682 1.400442 0.000000 34 O 4.468295 2.270786 1.201917 0.000000 35 H 2.818107 3.303792 3.312364 4.452449 0.000000 36 H 4.452449 3.303792 2.217294 2.818107 2.659309 37 H 6.191948 5.461753 4.681654 5.257301 4.204638 38 H 5.257301 5.461753 5.231742 6.191948 3.363074 39 H 3.124358 3.072275 3.409600 4.403291 3.072477 36 37 38 39 36 H 0.000000 37 H 3.363074 0.000000 38 H 4.204638 2.394874 0.000000 39 H 3.894849 3.810880 3.059874 0.000000 Stoichiometry C20H16O3 Framework group CS[SG(O),X(C20H16O2)] Deg. of freedom 56 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699309 0.407734 -1.473707 2 6 0 -0.703266 0.315460 -2.943054 3 6 0 -1.501535 -0.617119 -3.632429 4 6 0 -1.498043 -0.666950 -5.023218 5 6 0 -0.691608 0.208202 -5.756647 6 6 0 0.116927 1.127435 -5.087144 7 6 0 0.115805 1.175627 -3.694938 8 1 0 0.755467 1.886543 -3.179943 9 1 0 0.755095 1.804201 -5.648210 10 1 0 -0.688206 0.166022 -6.842322 11 1 0 -2.120637 -1.394082 -5.537557 12 1 0 -2.120188 -1.316913 -3.076642 13 6 0 -1.828453 0.084094 -0.691767 14 6 0 -1.828453 0.084094 0.691767 15 6 0 -0.699309 0.407734 1.473707 16 1 0 -0.029043 1.166845 1.077297 17 6 0 -0.703266 0.315460 2.943054 18 6 0 -1.501535 -0.617119 3.632429 19 6 0 -1.498043 -0.666950 5.023218 20 6 0 -0.691608 0.208202 5.756647 21 6 0 0.116927 1.127435 5.087144 22 6 0 0.115805 1.175627 3.694938 23 1 0 0.755467 1.886543 3.179943 24 1 0 0.755095 1.804201 5.648210 25 1 0 -0.688206 0.166022 6.842322 26 1 0 -2.120637 -1.394082 5.537557 27 1 0 -2.120188 -1.316913 3.076642 28 6 0 0.702852 -1.119149 0.705027 29 6 0 0.702852 -1.119149 -0.705027 30 6 0 1.969183 -0.483189 -1.138522 31 8 0 2.445150 -0.350283 -2.234148 32 8 0 2.610139 0.020973 0.000000 33 6 0 1.969183 -0.483189 1.138522 34 8 0 2.445150 -0.350283 2.234148 35 1 0 0.259170 -1.881657 -1.329655 36 1 0 0.259170 -1.881657 1.329655 37 1 0 -2.708726 -0.305465 1.197437 38 1 0 -2.708726 -0.305465 -1.197437 39 1 0 -0.029043 1.166845 -1.077297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6111714 0.1415375 0.1240245 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A' symmetry. There are 185 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 185 symmetry adapted basis functions of A" symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1784.7665125499 Hartrees. NAtoms= 39 NActive= 39 NUniq= 20 SFac= 3.80D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 3.23D-04 NBF= 192 185 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 192 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/246451/Gau-16931.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000115 Ang= -0.01 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') (A') (A') (A') (A") (A") (A') (A") (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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. SCF Done: E(RB3LYP) = -997.373941441 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000012646 0.000012588 0.000003775 2 6 0.000006412 0.000004383 -0.000005605 3 6 -0.000007065 0.000002104 -0.000002548 4 6 -0.000002182 0.000005388 -0.000001481 5 6 -0.000001169 0.000001975 -0.000000643 6 6 -0.000003834 -0.000004954 -0.000002308 7 6 -0.000002984 -0.000004958 0.000004399 8 1 -0.000002693 -0.000009308 -0.000000238 9 1 -0.000001988 -0.000007116 -0.000000017 10 1 -0.000001836 0.000000535 -0.000000144 11 1 -0.000000964 0.000007707 -0.000001782 12 1 0.000001026 0.000007499 -0.000001263 13 6 -0.000010319 0.000003122 -0.000004193 14 6 -0.000010560 0.000003414 0.000003263 15 6 -0.000012345 0.000012222 -0.000005555 16 1 -0.000000900 -0.000007907 -0.000002519 17 6 0.000006049 0.000004824 0.000005646 18 6 -0.000007209 0.000002279 0.000001916 19 6 -0.000002259 0.000005482 0.000000912 20 6 -0.000001203 0.000002016 0.000000410 21 6 -0.000003987 -0.000004768 0.000002437 22 6 -0.000002707 -0.000005295 -0.000004181 23 1 -0.000002727 -0.000009267 0.000000792 24 1 -0.000002003 -0.000007098 0.000000446 25 1 -0.000001841 0.000000540 -0.000000017 26 1 -0.000001057 0.000007821 0.000001108 27 1 0.000000962 0.000007577 0.000000736 28 6 0.000008764 0.000003164 -0.000036554 29 6 0.000006400 0.000006035 0.000036683 30 6 0.000024008 0.000002922 0.000013987 31 8 0.000006259 0.000001679 0.000004858 32 8 -0.000005745 -0.000022920 0.000000713 33 6 0.000024866 0.000001880 -0.000012597 34 8 0.000006563 0.000001309 -0.000004561 35 1 0.000008881 -0.000011691 -0.000005173 36 1 0.000008500 -0.000011228 0.000006632 37 1 -0.000002627 0.000002784 -0.000002236 38 1 -0.000002759 0.000002944 0.000001837 39 1 -0.000001080 -0.000007687 0.000003067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036683 RMS 0.000008178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026310 RMS 0.000003916 Search for a saddle point. Step number 11 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02541 0.00541 0.00950 0.01166 0.01214 Eigenvalues --- 0.01222 0.01673 0.01745 0.01840 0.02003 Eigenvalues --- 0.02072 0.02074 0.02090 0.02093 0.02114 Eigenvalues --- 0.02129 0.02137 0.02137 0.02144 0.02150 Eigenvalues --- 0.02153 0.02163 0.02167 0.02170 0.02170 Eigenvalues --- 0.02188 0.02208 0.02354 0.03313 0.03511 Eigenvalues --- 0.03554 0.04147 0.04407 0.04825 0.05011 Eigenvalues --- 0.05998 0.06665 0.07004 0.07239 0.08005 Eigenvalues --- 0.08180 0.09368 0.10030 0.11399 0.13853 Eigenvalues --- 0.14305 0.15900 0.15924 0.15990 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16027 0.17032 0.20411 Eigenvalues --- 0.21992 0.21998 0.22000 0.22000 0.23277 Eigenvalues --- 0.23465 0.23702 0.24881 0.24995 0.25000 Eigenvalues --- 0.25601 0.32309 0.33579 0.35084 0.35097 Eigenvalues --- 0.35196 0.35196 0.35207 0.35223 0.35223 Eigenvalues --- 0.35228 0.35243 0.35243 0.35244 0.35244 Eigenvalues --- 0.35268 0.35269 0.36139 0.36145 0.36206 Eigenvalues --- 0.36525 0.37547 0.41174 0.41241 0.41567 Eigenvalues --- 0.41734 0.41758 0.44290 0.44944 0.44955 Eigenvalues --- 0.45305 0.45359 0.45360 0.46383 0.46388 Eigenvalues --- 0.46481 0.47014 0.47032 0.47393 1.03838 Eigenvalues --- 1.03926 Eigenvectors required to have negative eigenvalues: R3 R22 D50 D11 D100 1 0.54608 0.54608 -0.16828 0.16828 0.16053 D102 D12 D53 D114 D109 1 -0.16053 0.14805 -0.14805 -0.13378 0.13378 RFO step: Lambda0=4.807621957D-10 Lambda=-4.61310382D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031683 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.23D-08 for atom 36. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78214 -0.00001 0.00000 -0.00002 -0.00002 2.78212 R2 2.66655 0.00000 0.00000 -0.00001 -0.00001 2.66654 R3 4.17809 0.00000 0.00000 -0.00002 -0.00002 4.17807 R4 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R5 2.66054 -0.00001 0.00000 -0.00002 -0.00002 2.66052 R6 2.65646 0.00000 0.00000 0.00000 0.00000 2.65645 R7 2.62990 0.00000 0.00000 0.00000 0.00000 2.62990 R8 2.05393 0.00000 0.00000 0.00001 0.00001 2.05395 R9 2.64166 0.00000 0.00000 0.00000 0.00000 2.64167 R10 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R11 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R12 2.05319 0.00000 0.00000 0.00000 0.00000 2.05319 R13 2.63246 0.00000 0.00000 -0.00001 -0.00001 2.63246 R14 2.05282 0.00000 0.00000 0.00000 0.00000 2.05282 R15 2.05258 0.00000 0.00000 0.00000 0.00000 2.05259 R16 2.61450 0.00000 0.00000 -0.00001 -0.00001 2.61449 R17 2.05480 0.00000 0.00000 0.00001 0.00001 2.05481 R18 2.66655 0.00000 0.00000 -0.00001 -0.00001 2.66654 R19 2.05480 0.00000 0.00000 0.00001 0.00001 2.05481 R20 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R21 2.78214 -0.00001 0.00000 -0.00002 -0.00002 2.78212 R22 4.17809 0.00000 0.00000 -0.00002 -0.00002 4.17807 R23 2.66054 -0.00001 0.00000 -0.00002 -0.00002 2.66052 R24 2.65646 0.00000 0.00000 0.00000 0.00000 2.65645 R25 2.62990 0.00000 0.00000 0.00000 0.00000 2.62990 R26 2.05393 0.00000 0.00000 0.00001 0.00001 2.05395 R27 2.64166 0.00000 0.00000 0.00000 0.00000 2.64167 R28 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R29 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R30 2.05319 0.00000 0.00000 0.00000 0.00000 2.05319 R31 2.63246 0.00000 0.00000 -0.00001 -0.00001 2.63246 R32 2.05282 0.00000 0.00000 0.00000 0.00000 2.05282 R33 2.05258 0.00000 0.00000 0.00000 0.00000 2.05259 R34 2.66462 0.00003 0.00000 0.00007 0.00007 2.66469 R35 2.80034 -0.00001 0.00000 -0.00002 -0.00002 2.80032 R36 2.04268 0.00000 0.00000 0.00000 0.00000 2.04269 R37 2.80034 -0.00001 0.00000 -0.00002 -0.00002 2.80032 R38 2.04268 0.00000 0.00000 0.00000 0.00000 2.04269 R39 2.27129 0.00000 0.00000 0.00000 0.00000 2.27130 R40 2.64645 0.00002 0.00000 0.00005 0.00005 2.64650 R41 2.64645 0.00002 0.00000 0.00005 0.00005 2.64650 R42 2.27129 0.00000 0.00000 0.00000 0.00000 2.27130 A1 2.13711 0.00000 0.00000 -0.00004 -0.00004 2.13707 A2 1.88116 0.00000 0.00000 -0.00002 -0.00002 1.88114 A3 1.99238 0.00000 0.00000 0.00000 0.00000 1.99238 A4 1.72787 0.00000 0.00000 -0.00002 -0.00002 1.72785 A5 2.03902 0.00000 0.00000 0.00004 0.00004 2.03906 A6 1.53525 0.00000 0.00000 0.00004 0.00004 1.53528 A7 2.13143 0.00000 0.00000 -0.00004 -0.00004 2.13139 A8 2.08736 0.00000 0.00000 0.00001 0.00001 2.08738 A9 2.06438 0.00000 0.00000 0.00002 0.00002 2.06440 A10 2.10787 0.00000 0.00000 -0.00001 -0.00001 2.10786 A11 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09303 A12 2.08220 0.00000 0.00000 0.00002 0.00002 2.08222 A13 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A14 2.08924 0.00000 0.00000 -0.00001 -0.00001 2.08923 A15 2.09566 0.00000 0.00000 0.00001 0.00001 2.09566 A16 2.08860 0.00000 0.00000 0.00001 0.00001 2.08861 A17 2.09643 0.00000 0.00000 0.00000 0.00000 2.09644 A18 2.09811 0.00000 0.00000 -0.00001 -0.00001 2.09810 A19 2.09654 0.00000 0.00000 -0.00001 -0.00001 2.09653 A20 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A21 2.08875 0.00000 0.00000 0.00001 0.00001 2.08875 A22 2.11046 0.00000 0.00000 -0.00001 -0.00001 2.11045 A23 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A24 2.08980 0.00000 0.00000 0.00001 0.00001 2.08981 A25 2.15813 0.00000 0.00000 -0.00002 -0.00002 2.15812 A26 2.06266 0.00000 0.00000 -0.00003 -0.00003 2.06264 A27 2.05448 0.00000 0.00000 0.00003 0.00003 2.05451 A28 2.15813 0.00000 0.00000 -0.00002 -0.00002 2.15812 A29 2.05448 0.00000 0.00000 0.00003 0.00003 2.05451 A30 2.06266 0.00000 0.00000 -0.00003 -0.00003 2.06264 A31 2.03902 0.00000 0.00000 0.00004 0.00004 2.03906 A32 2.13711 0.00000 0.00000 -0.00004 -0.00004 2.13707 A33 1.72787 0.00000 0.00000 -0.00002 -0.00002 1.72785 A34 1.99238 0.00000 0.00000 0.00000 0.00000 1.99238 A35 1.53525 0.00000 0.00000 0.00004 0.00004 1.53528 A36 1.88116 0.00000 0.00000 -0.00002 -0.00002 1.88114 A37 2.13143 0.00000 0.00000 -0.00004 -0.00004 2.13139 A38 2.08736 0.00000 0.00000 0.00001 0.00001 2.08738 A39 2.06438 0.00000 0.00000 0.00002 0.00002 2.06440 A40 2.10787 0.00000 0.00000 -0.00001 -0.00001 2.10786 A41 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09303 A42 2.08220 0.00000 0.00000 0.00002 0.00002 2.08222 A43 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A44 2.08924 0.00000 0.00000 -0.00001 -0.00001 2.08923 A45 2.09566 0.00000 0.00000 0.00001 0.00001 2.09566 A46 2.08860 0.00000 0.00000 0.00001 0.00001 2.08861 A47 2.09643 0.00000 0.00000 0.00000 0.00000 2.09644 A48 2.09811 0.00000 0.00000 -0.00001 -0.00001 2.09810 A49 2.09654 0.00000 0.00000 -0.00001 -0.00001 2.09653 A50 2.09788 0.00000 0.00000 0.00000 0.00000 2.09788 A51 2.08875 0.00000 0.00000 0.00001 0.00001 2.08875 A52 2.11046 0.00000 0.00000 -0.00001 -0.00001 2.11045 A53 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 A54 2.08980 0.00000 0.00000 0.00001 0.00001 2.08981 A55 1.92588 0.00000 0.00000 -0.00002 -0.00002 1.92586 A56 1.71516 -0.00001 0.00000 -0.00009 -0.00009 1.71507 A57 1.59675 0.00001 0.00000 0.00019 0.00019 1.59694 A58 1.86767 0.00000 0.00000 0.00002 0.00002 1.86769 A59 2.18690 0.00000 0.00000 -0.00006 -0.00006 2.18684 A60 2.07653 0.00000 0.00000 -0.00003 -0.00003 2.07650 A61 1.92588 0.00000 0.00000 -0.00002 -0.00002 1.92586 A62 1.71516 -0.00001 0.00000 -0.00009 -0.00009 1.71507 A63 1.59675 0.00001 0.00000 0.00019 0.00019 1.59694 A64 1.86767 0.00000 0.00000 0.00002 0.00002 1.86769 A65 2.18690 0.00000 0.00000 -0.00006 -0.00006 2.18684 A66 2.07653 0.00000 0.00000 -0.00003 -0.00003 2.07650 A67 2.28171 0.00000 0.00000 0.00000 0.00000 2.28170 A68 1.88366 0.00000 0.00000 -0.00002 -0.00002 1.88365 A69 2.11768 0.00000 0.00000 0.00002 0.00002 2.11769 A70 1.89848 0.00000 0.00000 0.00006 0.00006 1.89854 A71 1.88366 0.00000 0.00000 -0.00002 -0.00002 1.88365 A72 2.28171 0.00000 0.00000 0.00000 0.00000 2.28170 A73 2.11768 0.00000 0.00000 0.00002 0.00002 2.11769 D1 -0.52183 0.00000 0.00000 -0.00046 -0.00046 -0.52228 D2 2.62493 0.00000 0.00000 -0.00043 -0.00043 2.62450 D3 1.45894 0.00000 0.00000 -0.00052 -0.00052 1.45841 D4 -1.67750 0.00000 0.00000 -0.00049 -0.00049 -1.67799 D5 3.13284 0.00000 0.00000 -0.00049 -0.00049 3.13236 D6 -0.00359 0.00000 0.00000 -0.00046 -0.00046 -0.00404 D7 3.07102 0.00000 0.00000 -0.00001 -0.00001 3.07101 D8 0.06752 0.00000 0.00000 0.00012 0.00012 0.06763 D9 1.01420 0.00000 0.00000 0.00005 0.00005 1.01425 D10 -1.98929 0.00000 0.00000 0.00017 0.00017 -1.98912 D11 -0.59637 0.00000 0.00000 0.00001 0.00001 -0.59636 D12 2.68332 0.00000 0.00000 0.00013 0.00013 2.68345 D13 -3.09498 0.00000 0.00000 0.00003 0.00003 -3.09495 D14 1.23929 0.00000 0.00000 0.00005 0.00005 1.23934 D15 -0.84760 0.00000 0.00000 0.00006 0.00006 -0.84754 D16 -0.85382 0.00000 0.00000 -0.00004 -0.00004 -0.85386 D17 -2.80275 0.00000 0.00000 -0.00002 -0.00002 -2.80276 D18 1.39356 0.00000 0.00000 -0.00001 -0.00001 1.39355 D19 1.18551 0.00000 0.00000 0.00001 0.00001 1.18552 D20 -0.76341 0.00000 0.00000 0.00003 0.00003 -0.76338 D21 -2.85030 0.00000 0.00000 0.00004 0.00004 -2.85026 D22 3.12519 0.00000 0.00000 -0.00003 -0.00003 3.12515 D23 -0.02989 0.00000 0.00000 -0.00002 -0.00002 -0.02991 D24 -0.02150 0.00000 0.00000 -0.00006 -0.00006 -0.02156 D25 3.10661 0.00000 0.00000 -0.00005 -0.00005 3.10656 D26 -3.12260 0.00000 0.00000 0.00006 0.00006 -3.12254 D27 0.01896 0.00000 0.00000 0.00003 0.00003 0.01899 D28 0.02396 0.00000 0.00000 0.00008 0.00008 0.02404 D29 -3.11767 0.00000 0.00000 0.00006 0.00006 -3.11761 D30 0.00638 0.00000 0.00000 -0.00001 -0.00001 0.00637 D31 3.14111 0.00000 0.00000 -0.00002 -0.00002 3.14110 D32 -3.12181 0.00000 0.00000 -0.00002 -0.00002 -3.12184 D33 0.01291 0.00000 0.00000 -0.00003 -0.00003 0.01289 D34 0.00685 0.00000 0.00000 0.00006 0.00006 0.00691 D35 3.13873 0.00000 0.00000 0.00001 0.00001 3.13874 D36 -3.12785 0.00000 0.00000 0.00006 0.00006 -3.12779 D37 0.00403 0.00000 0.00000 0.00002 0.00002 0.00404 D38 -0.00445 0.00000 0.00000 -0.00004 -0.00004 -0.00448 D39 3.12995 0.00000 0.00000 -0.00002 -0.00002 3.12992 D40 -3.13631 0.00000 0.00000 0.00001 0.00001 -3.13630 D41 -0.00192 0.00000 0.00000 0.00002 0.00002 -0.00190 D42 -0.01126 0.00000 0.00000 -0.00004 -0.00004 -0.01129 D43 3.13037 0.00000 0.00000 -0.00001 -0.00001 3.13035 D44 3.13750 0.00000 0.00000 -0.00005 -0.00005 3.13745 D45 -0.00406 0.00000 0.00000 -0.00003 -0.00003 -0.00409 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.00410 0.00000 0.00000 0.00013 0.00013 -3.00397 D48 3.00410 0.00000 0.00000 -0.00013 -0.00013 3.00397 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.59637 0.00000 0.00000 -0.00001 -0.00001 0.59636 D51 -3.07102 0.00000 0.00000 0.00001 0.00001 -3.07101 D52 -1.01420 0.00000 0.00000 -0.00005 -0.00005 -1.01425 D53 -2.68332 0.00000 0.00000 -0.00013 -0.00013 -2.68345 D54 -0.06752 0.00000 0.00000 -0.00012 -0.00012 -0.06763 D55 1.98929 0.00000 0.00000 -0.00017 -0.00017 1.98912 D56 0.52183 0.00000 0.00000 0.00046 0.00046 0.52228 D57 -2.62493 0.00000 0.00000 0.00043 0.00043 -2.62450 D58 -3.13284 0.00000 0.00000 0.00049 0.00049 -3.13236 D59 0.00359 0.00000 0.00000 0.00046 0.00046 0.00404 D60 -1.45894 0.00000 0.00000 0.00052 0.00052 -1.45841 D61 1.67750 0.00000 0.00000 0.00049 0.00049 1.67799 D62 0.85382 0.00000 0.00000 0.00004 0.00004 0.85386 D63 2.80275 0.00000 0.00000 0.00002 0.00002 2.80276 D64 -1.39356 0.00000 0.00000 0.00001 0.00001 -1.39355 D65 -1.18551 0.00000 0.00000 -0.00001 -0.00001 -1.18552 D66 0.76341 0.00000 0.00000 -0.00003 -0.00003 0.76338 D67 2.85030 0.00000 0.00000 -0.00004 -0.00004 2.85026 D68 3.09498 0.00000 0.00000 -0.00003 -0.00003 3.09495 D69 -1.23929 0.00000 0.00000 -0.00005 -0.00005 -1.23934 D70 0.84760 0.00000 0.00000 -0.00006 -0.00006 0.84754 D71 -3.12519 0.00000 0.00000 0.00003 0.00003 -3.12515 D72 0.02989 0.00000 0.00000 0.00002 0.00002 0.02991 D73 0.02150 0.00000 0.00000 0.00006 0.00006 0.02156 D74 -3.10661 0.00000 0.00000 0.00005 0.00005 -3.10656 D75 3.12260 0.00000 0.00000 -0.00006 -0.00006 3.12254 D76 -0.01896 0.00000 0.00000 -0.00003 -0.00003 -0.01899 D77 -0.02396 0.00000 0.00000 -0.00008 -0.00008 -0.02404 D78 3.11767 0.00000 0.00000 -0.00006 -0.00006 3.11761 D79 -0.00638 0.00000 0.00000 0.00001 0.00001 -0.00637 D80 -3.14111 0.00000 0.00000 0.00002 0.00002 -3.14110 D81 3.12181 0.00000 0.00000 0.00002 0.00002 3.12184 D82 -0.01291 0.00000 0.00000 0.00003 0.00003 -0.01289 D83 -0.00685 0.00000 0.00000 -0.00006 -0.00006 -0.00691 D84 -3.13873 0.00000 0.00000 -0.00001 -0.00001 -3.13874 D85 3.12785 0.00000 0.00000 -0.00006 -0.00006 3.12779 D86 -0.00403 0.00000 0.00000 -0.00002 -0.00002 -0.00404 D87 0.00445 0.00000 0.00000 0.00004 0.00004 0.00448 D88 -3.12995 0.00000 0.00000 0.00002 0.00002 -3.12992 D89 3.13631 0.00000 0.00000 -0.00001 -0.00001 3.13630 D90 0.00192 0.00000 0.00000 -0.00002 -0.00002 0.00190 D91 0.01126 0.00000 0.00000 0.00004 0.00004 0.01129 D92 -3.13037 0.00000 0.00000 0.00001 0.00001 -3.13035 D93 -3.13750 0.00000 0.00000 0.00005 0.00005 -3.13745 D94 0.00406 0.00000 0.00000 0.00003 0.00003 0.00409 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 1.84823 -0.00001 0.00000 -0.00010 -0.00010 1.84813 D97 -1.87177 -0.00001 0.00000 -0.00022 -0.00022 -1.87198 D98 -1.84823 0.00001 0.00000 0.00010 0.00010 -1.84813 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 2.56319 0.00000 0.00000 -0.00012 -0.00012 2.56307 D101 1.87177 0.00001 0.00000 0.00022 0.00022 1.87198 D102 -2.56319 0.00000 0.00000 0.00012 0.00012 -2.56307 D103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D104 -1.87275 0.00000 0.00000 -0.00013 -0.00013 -1.87288 D105 1.25061 0.00000 0.00000 -0.00022 -0.00022 1.25039 D106 0.12255 0.00000 0.00000 -0.00018 -0.00018 0.12237 D107 -3.03727 0.00000 0.00000 -0.00027 -0.00027 -3.03754 D108 2.72894 -0.00001 0.00000 -0.00030 -0.00030 2.72863 D109 -0.43088 -0.00001 0.00000 -0.00039 -0.00039 -0.43127 D110 -1.25061 0.00000 0.00000 0.00022 0.00022 -1.25039 D111 1.87275 0.00000 0.00000 0.00013 0.00013 1.87288 D112 3.03727 0.00000 0.00000 0.00027 0.00027 3.03754 D113 -0.12255 0.00000 0.00000 0.00018 0.00018 -0.12237 D114 0.43088 0.00001 0.00000 0.00039 0.00039 0.43127 D115 -2.72894 0.00001 0.00000 0.00030 0.00030 -2.72863 D116 0.20212 0.00000 0.00000 -0.00030 -0.00030 0.20182 D117 -2.95564 -0.00001 0.00000 -0.00038 -0.00038 -2.95602 D118 -0.20212 0.00000 0.00000 0.00030 0.00030 -0.20182 D119 2.95564 0.00001 0.00000 0.00038 0.00038 2.95602 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001252 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-2.282513D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4722 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,29) 2.2109 -DE/DX = 0.0 ! ! R4 R(1,39) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4079 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4057 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3917 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0869 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3979 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0865 -DE/DX = 0.0 ! ! R13 R(6,7) 1.393 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0863 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0862 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3835 -DE/DX = 0.0 ! ! R17 R(13,38) 1.0874 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4111 -DE/DX = 0.0 ! ! R19 R(14,37) 1.0874 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0875 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4722 -DE/DX = 0.0 ! ! R22 R(15,28) 2.2109 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4079 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4057 -DE/DX = 0.0 ! ! R25 R(18,19) 1.3917 -DE/DX = 0.0 ! ! R26 R(18,27) 1.0869 -DE/DX = 0.0 ! ! R27 R(19,20) 1.3979 -DE/DX = 0.0 ! ! R28 R(19,26) 1.0867 -DE/DX = 0.0 ! ! R29 R(20,21) 1.3953 -DE/DX = 0.0 ! ! R30 R(20,25) 1.0865 -DE/DX = 0.0 ! ! R31 R(21,22) 1.393 -DE/DX = 0.0 ! ! R32 R(21,24) 1.0863 -DE/DX = 0.0 ! ! R33 R(22,23) 1.0862 -DE/DX = 0.0 ! ! R34 R(28,29) 1.4101 -DE/DX = 0.0 ! ! R35 R(28,33) 1.4819 -DE/DX = 0.0 ! ! R36 R(28,36) 1.0809 -DE/DX = 0.0 ! ! R37 R(29,30) 1.4819 -DE/DX = 0.0 ! ! R38 R(29,35) 1.0809 -DE/DX = 0.0 ! ! R39 R(30,31) 1.2019 -DE/DX = 0.0 ! ! R40 R(30,32) 1.4004 -DE/DX = 0.0 ! ! R41 R(32,33) 1.4004 -DE/DX = 0.0 ! ! R42 R(33,34) 1.2019 -DE/DX = 0.0 ! ! A1 A(2,1,13) 122.4475 -DE/DX = 0.0 ! ! A2 A(2,1,29) 107.7825 -DE/DX = 0.0 ! ! A3 A(2,1,39) 114.1549 -DE/DX = 0.0 ! ! A4 A(13,1,29) 98.9995 -DE/DX = 0.0 ! ! A5 A(13,1,39) 116.8271 -DE/DX = 0.0 ! ! A6 A(29,1,39) 87.9631 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.122 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.5971 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.2803 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7723 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.9222 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.301 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2222 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7044 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0722 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.668 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1169 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2128 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1227 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1997 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6763 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.9205 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3425 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.7369 -DE/DX = 0.0 ! ! A25 A(1,13,14) 123.6518 -DE/DX = 0.0 ! ! A26 A(1,13,38) 118.182 -DE/DX = 0.0 ! ! A27 A(14,13,38) 117.7132 -DE/DX = 0.0 ! ! A28 A(13,14,15) 123.6518 -DE/DX = 0.0 ! ! A29 A(13,14,37) 117.7132 -DE/DX = 0.0 ! ! A30 A(15,14,37) 118.182 -DE/DX = 0.0 ! ! A31 A(14,15,16) 116.8271 -DE/DX = 0.0 ! ! A32 A(14,15,17) 122.4475 -DE/DX = 0.0 ! ! A33 A(14,15,28) 98.9995 -DE/DX = 0.0 ! ! A34 A(16,15,17) 114.1549 -DE/DX = 0.0 ! ! A35 A(16,15,28) 87.9631 -DE/DX = 0.0 ! ! A36 A(17,15,28) 107.7825 -DE/DX = 0.0 ! ! A37 A(15,17,18) 122.122 -DE/DX = 0.0 ! ! A38 A(15,17,22) 119.5971 -DE/DX = 0.0 ! ! A39 A(18,17,22) 118.2803 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.7723 -DE/DX = 0.0 ! ! A41 A(17,18,27) 119.9222 -DE/DX = 0.0 ! ! A42 A(19,18,27) 119.301 -DE/DX = 0.0 ! ! A43 A(18,19,20) 120.2222 -DE/DX = 0.0 ! ! A44 A(18,19,26) 119.7044 -DE/DX = 0.0 ! ! A45 A(20,19,26) 120.0722 -DE/DX = 0.0 ! ! A46 A(19,20,21) 119.668 -DE/DX = 0.0 ! ! A47 A(19,20,25) 120.1169 -DE/DX = 0.0 ! ! A48 A(21,20,25) 120.2128 -DE/DX = 0.0 ! ! A49 A(20,21,22) 120.1227 -DE/DX = 0.0 ! ! A50 A(20,21,24) 120.1997 -DE/DX = 0.0 ! ! A51 A(22,21,24) 119.6763 -DE/DX = 0.0 ! ! A52 A(17,22,21) 120.9205 -DE/DX = 0.0 ! ! A53 A(17,22,23) 119.3425 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7369 -DE/DX = 0.0 ! ! A55 A(15,28,29) 110.3448 -DE/DX = 0.0 ! ! A56 A(15,28,33) 98.2714 -DE/DX = 0.0 ! ! A57 A(15,28,36) 91.4868 -DE/DX = 0.0 ! ! A58 A(29,28,33) 107.0095 -DE/DX = 0.0 ! ! A59 A(29,28,36) 125.2999 -DE/DX = 0.0 ! ! A60 A(33,28,36) 118.9764 -DE/DX = 0.0 ! ! A61 A(1,29,28) 110.3448 -DE/DX = 0.0 ! ! A62 A(1,29,30) 98.2714 -DE/DX = 0.0 ! ! A63 A(1,29,35) 91.4868 -DE/DX = 0.0 ! ! A64 A(28,29,30) 107.0095 -DE/DX = 0.0 ! ! A65 A(28,29,35) 125.2999 -DE/DX = 0.0 ! ! A66 A(30,29,35) 118.9764 -DE/DX = 0.0 ! ! A67 A(29,30,31) 130.7321 -DE/DX = 0.0 ! ! A68 A(29,30,32) 107.926 -DE/DX = 0.0 ! ! A69 A(31,30,32) 121.3339 -DE/DX = 0.0 ! ! A70 A(30,32,33) 108.775 -DE/DX = 0.0 ! ! A71 A(28,33,32) 107.926 -DE/DX = 0.0 ! ! A72 A(28,33,34) 130.7321 -DE/DX = 0.0 ! ! A73 A(32,33,34) 121.3339 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -29.8984 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 150.3973 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) 83.5909 -DE/DX = 0.0 ! ! D4 D(29,1,2,7) -96.1134 -DE/DX = 0.0 ! ! D5 D(39,1,2,3) 179.4988 -DE/DX = 0.0 ! ! D6 D(39,1,2,7) -0.2055 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 175.9562 -DE/DX = 0.0 ! ! D8 D(2,1,13,38) 3.8686 -DE/DX = 0.0 ! ! D9 D(29,1,13,14) 58.1096 -DE/DX = 0.0 ! ! D10 D(29,1,13,38) -113.9781 -DE/DX = 0.0 ! ! D11 D(39,1,13,14) -34.1696 -DE/DX = 0.0 ! ! D12 D(39,1,13,38) 153.7427 -DE/DX = 0.0 ! ! D13 D(2,1,29,28) -177.3291 -DE/DX = 0.0 ! ! D14 D(2,1,29,30) 71.0059 -DE/DX = 0.0 ! ! D15 D(2,1,29,35) -48.5636 -DE/DX = 0.0 ! ! D16 D(13,1,29,28) -48.9206 -DE/DX = 0.0 ! ! D17 D(13,1,29,30) -160.5855 -DE/DX = 0.0 ! ! D18 D(13,1,29,35) 79.8449 -DE/DX = 0.0 ! ! D19 D(39,1,29,28) 67.9246 -DE/DX = 0.0 ! ! D20 D(39,1,29,30) -43.7404 -DE/DX = 0.0 ! ! D21 D(39,1,29,35) -163.3099 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 179.0599 -DE/DX = 0.0 ! ! D23 D(1,2,3,12) -1.7124 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) -1.232 -DE/DX = 0.0 ! ! D25 D(7,2,3,12) 177.9957 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) -178.9117 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) 1.0865 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) 1.3727 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) -178.6292 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) 0.3657 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) 179.9724 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -178.8668 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) 0.7399 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.3927 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) 179.8361 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) -179.2126 -DE/DX = 0.0 ! ! D37 D(11,4,5,10) 0.2308 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -0.2547 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) 179.3327 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) -179.6975 -DE/DX = 0.0 ! ! D41 D(10,5,6,9) -0.1101 -DE/DX = 0.0 ! ! D42 D(5,6,7,2) -0.645 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) 179.3568 -DE/DX = 0.0 ! ! D44 D(9,6,7,2) 179.7653 -DE/DX = 0.0 ! ! D45 D(9,6,7,8) -0.2328 -DE/DX = 0.0 ! ! D46 D(1,13,14,15) 0.0 -DE/DX = 0.0 ! ! D47 D(1,13,14,37) -172.1222 -DE/DX = 0.0 ! ! D48 D(38,13,14,15) 172.1222 -DE/DX = 0.0 ! ! D49 D(38,13,14,37) 0.0 -DE/DX = 0.0 ! ! D50 D(13,14,15,16) 34.1696 -DE/DX = 0.0 ! ! D51 D(13,14,15,17) -175.9562 -DE/DX = 0.0 ! ! D52 D(13,14,15,28) -58.1096 -DE/DX = 0.0 ! ! D53 D(37,14,15,16) -153.7427 -DE/DX = 0.0 ! ! D54 D(37,14,15,17) -3.8686 -DE/DX = 0.0 ! ! D55 D(37,14,15,28) 113.9781 -DE/DX = 0.0 ! ! D56 D(14,15,17,18) 29.8984 -DE/DX = 0.0 ! ! D57 D(14,15,17,22) -150.3973 -DE/DX = 0.0 ! ! D58 D(16,15,17,18) -179.4988 -DE/DX = 0.0 ! ! D59 D(16,15,17,22) 0.2055 -DE/DX = 0.0 ! ! D60 D(28,15,17,18) -83.5909 -DE/DX = 0.0 ! ! D61 D(28,15,17,22) 96.1134 -DE/DX = 0.0 ! ! D62 D(14,15,28,29) 48.9206 -DE/DX = 0.0 ! ! D63 D(14,15,28,33) 160.5855 -DE/DX = 0.0 ! ! D64 D(14,15,28,36) -79.8449 -DE/DX = 0.0 ! ! D65 D(16,15,28,29) -67.9246 -DE/DX = 0.0 ! ! D66 D(16,15,28,33) 43.7404 -DE/DX = 0.0 ! ! D67 D(16,15,28,36) 163.3099 -DE/DX = 0.0 ! ! D68 D(17,15,28,29) 177.3291 -DE/DX = 0.0 ! ! D69 D(17,15,28,33) -71.0059 -DE/DX = 0.0 ! ! D70 D(17,15,28,36) 48.5636 -DE/DX = 0.0 ! ! D71 D(15,17,18,19) -179.0599 -DE/DX = 0.0 ! ! D72 D(15,17,18,27) 1.7124 -DE/DX = 0.0 ! ! D73 D(22,17,18,19) 1.232 -DE/DX = 0.0 ! ! D74 D(22,17,18,27) -177.9957 -DE/DX = 0.0 ! ! D75 D(15,17,22,21) 178.9117 -DE/DX = 0.0 ! ! D76 D(15,17,22,23) -1.0865 -DE/DX = 0.0 ! ! D77 D(18,17,22,21) -1.3727 -DE/DX = 0.0 ! ! D78 D(18,17,22,23) 178.6292 -DE/DX = 0.0 ! ! D79 D(17,18,19,20) -0.3657 -DE/DX = 0.0 ! ! D80 D(17,18,19,26) -179.9724 -DE/DX = 0.0 ! ! D81 D(27,18,19,20) 178.8668 -DE/DX = 0.0 ! ! D82 D(27,18,19,26) -0.7399 -DE/DX = 0.0 ! ! D83 D(18,19,20,21) -0.3927 -DE/DX = 0.0 ! ! D84 D(18,19,20,25) -179.8361 -DE/DX = 0.0 ! ! D85 D(26,19,20,21) 179.2126 -DE/DX = 0.0 ! ! D86 D(26,19,20,25) -0.2308 -DE/DX = 0.0 ! ! D87 D(19,20,21,22) 0.2547 -DE/DX = 0.0 ! ! D88 D(19,20,21,24) -179.3327 -DE/DX = 0.0 ! ! D89 D(25,20,21,22) 179.6975 -DE/DX = 0.0 ! ! D90 D(25,20,21,24) 0.1101 -DE/DX = 0.0 ! ! D91 D(20,21,22,17) 0.645 -DE/DX = 0.0 ! ! D92 D(20,21,22,23) -179.3568 -DE/DX = 0.0 ! ! D93 D(24,21,22,17) -179.7653 -DE/DX = 0.0 ! ! D94 D(24,21,22,23) 0.2328 -DE/DX = 0.0 ! ! D95 D(15,28,29,1) 0.0 -DE/DX = 0.0 ! ! D96 D(15,28,29,30) 105.8956 -DE/DX = 0.0 ! ! D97 D(15,28,29,35) -107.2443 -DE/DX = 0.0 ! ! D98 D(33,28,29,1) -105.8956 -DE/DX = 0.0 ! ! D99 D(33,28,29,30) 0.0 -DE/DX = 0.0 ! ! D100 D(33,28,29,35) 146.8601 -DE/DX = 0.0 ! ! D101 D(36,28,29,1) 107.2443 -DE/DX = 0.0 ! ! D102 D(36,28,29,30) -146.8601 -DE/DX = 0.0 ! ! D103 D(36,28,29,35) 0.0 -DE/DX = 0.0 ! ! D104 D(15,28,33,32) -107.3007 -DE/DX = 0.0 ! ! D105 D(15,28,33,34) 71.6549 -DE/DX = 0.0 ! ! D106 D(29,28,33,32) 7.0215 -DE/DX = 0.0 ! ! D107 D(29,28,33,34) -174.0229 -DE/DX = 0.0 ! ! D108 D(36,28,33,32) 156.3566 -DE/DX = 0.0 ! ! D109 D(36,28,33,34) -24.6878 -DE/DX = 0.0 ! ! D110 D(1,29,30,31) -71.6549 -DE/DX = 0.0 ! ! D111 D(1,29,30,32) 107.3007 -DE/DX = 0.0 ! ! D112 D(28,29,30,31) 174.0229 -DE/DX = 0.0 ! ! D113 D(28,29,30,32) -7.0215 -DE/DX = 0.0 ! ! D114 D(35,29,30,31) 24.6878 -DE/DX = 0.0 ! ! D115 D(35,29,30,32) -156.3566 -DE/DX = 0.0 ! ! D116 D(29,30,32,33) 11.5806 -DE/DX = 0.0 ! ! D117 D(31,30,32,33) -169.3459 -DE/DX = 0.0 ! ! D118 D(30,32,33,28) -11.5806 -DE/DX = 0.0 ! ! D119 D(30,32,33,34) 169.3459 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043496 -0.035131 -0.026997 2 6 0 -0.021423 -0.038317 1.445082 3 6 0 1.181483 -0.076328 2.175661 4 6 0 1.170264 -0.058732 3.567190 5 6 0 -0.042628 -0.010490 4.260524 6 6 0 -1.243612 0.011673 3.550526 7 6 0 -1.232798 -0.008822 2.157679 8 1 0 -2.171614 -0.001962 1.611449 9 1 0 -2.191395 0.038218 4.080683 10 1 0 -0.049480 0.000494 5.346946 11 1 0 2.109044 -0.089144 4.113685 12 1 0 2.132275 -0.132656 1.652055 13 6 0 0.994992 0.528288 -0.798516 14 6 0 1.039590 0.474112 -2.180269 15 6 0 0.051515 -0.150545 -2.970617 16 1 0 -0.972643 -0.096930 -2.608855 17 6 0 0.168317 -0.268804 -4.433452 18 6 0 1.415668 -0.360803 -5.079847 19 6 0 1.494113 -0.452128 -6.466316 20 6 0 0.328506 -0.461324 -7.237951 21 6 0 -0.915641 -0.386729 -6.610668 22 6 0 -0.994584 -0.298192 -5.222687 23 1 0 -1.966602 -0.251000 -4.740252 24 1 0 -1.827253 -0.404124 -7.201198 25 1 0 0.391648 -0.535365 -8.320084 26 1 0 2.466052 -0.522820 -6.947175 27 1 0 2.330628 -0.373604 -4.493310 28 6 0 0.162796 -2.187234 -2.117500 29 6 0 0.117342 -2.132020 -0.709261 30 6 0 -1.230378 -2.593134 -0.300628 31 8 0 -1.690281 -2.803060 0.789796 32 8 0 -2.000522 -2.754100 -1.459164 33 6 0 -1.156977 -2.682297 -2.574741 34 8 0 -1.546244 -2.978028 -3.672748 35 1 0 0.954659 -2.311952 -0.049748 36 1 0 1.040382 -2.416085 -2.705634 37 1 0 1.945058 0.822840 -2.671038 38 1 0 1.867859 0.916618 -0.279247 39 1 0 -1.042097 -0.012561 -0.457034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472248 0.000000 3 C 2.520709 1.407897 0.000000 4 C 3.793672 2.433902 1.391686 0.000000 5 C 4.287592 2.815660 2.418561 1.397908 0.000000 6 C 3.773744 2.434983 2.789101 2.414960 1.395332 7 C 2.487557 1.405737 2.415292 2.786382 2.416292 8 H 2.685981 2.156924 3.401048 3.872505 3.398567 9 H 4.635934 3.414825 3.875376 3.402033 2.156831 10 H 5.374065 3.902159 3.402679 2.158429 1.086499 11 H 4.667075 3.415101 2.148597 1.086687 2.158110 12 H 2.750037 2.165676 1.086895 2.144452 3.398417 13 C 1.411077 2.527424 3.040735 4.408481 5.192381 14 C 2.463531 3.812021 4.392863 5.773585 6.549035 15 C 2.947413 4.417727 5.269394 6.633472 7.233110 16 H 2.744654 4.164452 5.247121 6.537358 6.932588 17 C 4.417727 5.886109 6.689090 8.065872 8.700370 18 C 5.269394 6.689090 7.264858 8.655791 9.460015 19 C 6.633472 8.065872 8.655791 10.046436 10.845354 20 C 7.233110 8.700370 9.460015 10.845354 11.513293 21 C 6.650487 8.112713 9.038465 10.394584 10.912677 22 C 5.288569 6.743420 7.714924 9.055708 9.535213 23 H 5.095067 6.487473 7.600711 8.882032 9.207252 24 H 7.401831 8.840418 9.853194 11.183139 11.606503 25 H 8.319548 9.786529 10.535427 11.922278 12.599039 26 H 7.377299 8.766541 9.223644 10.604071 11.496455 27 H 5.069416 6.396019 6.773779 8.149678 9.077104 28 C 3.007376 4.164585 4.891307 6.153147 6.742374 29 C 2.210949 3.007330 3.698789 4.867771 5.406037 30 C 2.833186 3.322072 4.275909 5.210210 5.374468 31 O 3.322723 3.295192 4.195560 4.840245 4.749648 32 O 3.643329 4.441503 5.523366 6.525574 6.638943 33 C 3.839054 4.943591 5.901339 7.072656 7.423017 34 O 4.920406 6.095832 7.075610 8.265495 8.602555 35 H 2.486111 2.890790 3.162579 4.266816 4.986958 36 H 3.744173 4.899964 5.414925 6.702410 7.448970 37 H 3.417808 4.642314 4.988190 6.347674 7.258918 38 H 2.150054 2.730311 2.735622 4.029023 5.011887 39 H 1.087495 2.158815 3.446659 4.592500 4.822271 6 7 8 9 10 6 C 0.000000 7 C 1.393040 0.000000 8 H 2.149743 1.086181 0.000000 9 H 1.086308 2.149201 2.469640 0.000000 10 H 2.157128 3.401729 4.296208 2.488503 0.000000 11 H 3.401119 3.873025 4.959115 4.302451 2.487608 12 H 3.875776 3.405101 4.306065 4.962012 4.293019 13 C 4.918578 3.740404 4.014535 5.848061 6.255893 14 C 6.186184 4.920850 4.991554 7.058951 7.620326 15 C 6.650487 5.288569 5.095067 7.401831 8.319548 16 H 6.166295 4.774441 4.388339 6.800995 8.009775 17 C 8.112713 6.743420 6.487473 8.840418 9.786529 18 C 9.038465 7.714924 7.600711 9.853194 10.535427 19 C 10.394584 9.055708 8.882032 11.183139 11.922278 20 C 10.912677 9.535213 9.207252 11.606503 12.599039 21 C 10.174289 8.782215 8.326387 10.775579 11.995195 22 C 8.782215 7.389877 6.941078 9.386065 10.616006 23 H 8.326387 6.941078 6.359886 8.828537 10.270841 24 H 10.775579 9.386065 8.828537 11.296420 12.679910 25 H 11.995195 10.616006 10.270841 12.679910 13.684643 26 H 11.146705 9.840938 9.748297 11.984166 12.559745 27 H 8.810615 7.554252 7.594497 9.702147 10.130919 28 C 6.240169 4.997031 4.912225 6.993735 7.781336 29 C 4.959173 3.814471 3.893862 5.743149 6.422857 30 C 4.649363 3.566784 3.355016 5.200331 6.325861 31 O 3.967854 3.144545 2.958538 4.376518 5.596406 32 O 5.772296 4.605160 4.127008 6.206719 7.597203 33 C 6.692076 5.435901 5.073251 7.264014 8.436650 34 O 7.823400 6.550444 6.096786 8.344438 9.615965 35 H 4.815973 3.868089 4.227199 5.699246 5.956510 36 H 7.088736 5.883373 5.897637 7.907091 8.477718 37 H 7.038002 5.840115 5.997248 7.956860 8.303163 38 H 5.016706 4.050817 4.553665 6.021472 6.014110 39 H 4.012697 2.621661 2.356808 4.681275 5.888264 11 12 13 14 15 11 H 0.000000 12 H 2.462125 0.000000 13 C 5.074649 2.781287 0.000000 14 C 6.408967 4.030985 1.383534 0.000000 15 C 7.377299 5.069416 2.463531 1.411077 0.000000 16 H 7.395229 5.272300 2.745872 2.135148 1.087495 17 C 8.766541 6.396019 3.812021 2.527424 1.472248 18 C 9.223644 6.773779 4.392863 3.040735 2.520709 19 C 10.604071 8.149678 5.773585 4.408481 3.793672 20 C 11.496455 9.077104 6.549035 5.192381 4.287592 21 C 11.146705 8.810615 6.186184 4.918578 3.773744 22 C 9.840938 7.554252 4.920850 3.740404 2.487557 23 H 9.748297 7.594497 4.991554 4.014535 2.685981 24 H 11.984166 9.702147 7.058951 5.848061 4.635934 25 H 12.559745 10.130919 7.620326 6.255893 5.374065 26 H 11.075115 8.614545 6.408967 5.074649 4.667075 27 H 8.614545 6.153285 4.030985 2.781287 2.750037 28 C 6.856934 4.723313 3.131506 2.802762 2.210949 29 C 5.603661 3.692319 2.802762 3.131506 3.007376 30 C 6.075184 4.601561 3.865674 4.253681 3.839054 31 O 5.731356 4.741992 4.564133 5.197436 4.920406 32 O 7.419377 5.799281 4.492619 4.492619 3.643329 33 C 7.882029 5.931750 4.253681 3.865674 2.833186 34 O 9.073881 7.069737 5.197436 4.564133 3.322723 35 H 4.858771 3.005369 2.937558 3.508346 3.744173 36 H 7.284216 5.039418 3.508346 2.937558 2.486111 37 H 6.847706 4.431383 2.120313 1.087354 2.150054 38 H 4.513046 2.213779 1.087354 2.120313 3.417808 39 H 5.552209 3.813046 2.135148 2.745872 2.744654 16 17 18 19 20 16 H 0.000000 17 C 2.158815 0.000000 18 C 3.446659 1.407897 0.000000 19 C 4.592500 2.433902 1.391686 0.000000 20 C 4.822271 2.815660 2.418561 1.397908 0.000000 21 C 4.012697 2.434983 2.789101 2.414960 1.395332 22 C 2.621661 1.405737 2.415292 2.786382 2.416292 23 H 2.356808 2.156924 3.401048 3.872505 3.398567 24 H 4.681275 3.414825 3.875376 3.402033 2.156831 25 H 5.888264 3.902159 3.402679 2.158429 1.086499 26 H 5.552209 3.415101 2.148597 1.086687 2.158110 27 H 3.813046 2.165676 1.086895 2.144452 3.398417 28 C 2.428996 3.007330 3.698789 4.867771 5.406037 29 C 2.989668 4.164585 4.891307 6.153147 6.742374 30 C 3.409600 4.943591 5.901339 7.072656 7.423017 31 O 4.403291 6.095832 7.075610 8.265495 8.602555 32 O 3.072275 4.441503 5.523366 6.525574 6.638943 33 C 2.592155 3.322072 4.275909 5.210210 5.374468 34 O 3.124358 3.295192 4.195560 4.840245 4.749648 35 H 3.894849 4.899964 5.414925 6.702410 7.448970 36 H 3.072477 2.890790 3.162579 4.266816 4.986958 37 H 3.059874 2.730311 2.735622 4.029023 5.011887 38 H 3.810880 4.642314 4.988190 6.347674 7.258918 39 H 2.154594 4.164452 5.247121 6.537358 6.932588 21 22 23 24 25 21 C 0.000000 22 C 1.393040 0.000000 23 H 2.149743 1.086181 0.000000 24 H 1.086308 2.149201 2.469640 0.000000 25 H 2.157128 3.401729 4.296208 2.488503 0.000000 26 H 3.401119 3.873025 4.959115 4.302451 2.487608 27 H 3.875776 3.405101 4.306065 4.962012 4.293019 28 C 4.959173 3.814471 3.893862 5.743149 6.422857 29 C 6.240169 4.997031 4.912225 6.993735 7.781336 30 C 6.692076 5.435901 5.073251 7.264014 8.436650 31 O 7.823400 6.550444 6.096786 8.344438 9.615965 32 O 5.772296 4.605160 4.127008 6.206719 7.597203 33 C 4.649363 3.566784 3.355016 5.200331 6.325861 34 O 3.967854 3.144545 2.958538 4.376518 5.596406 35 H 7.088736 5.883373 5.897637 7.907091 8.477718 36 H 4.815973 3.868089 4.227199 5.699246 5.956510 37 H 5.016706 4.050817 4.553665 6.021472 6.014110 38 H 7.038002 5.840115 5.997248 7.956860 8.303163 39 H 6.166295 4.774441 4.388339 6.800995 8.009775 26 27 28 29 30 26 H 0.000000 27 H 2.462125 0.000000 28 C 5.603661 3.692319 0.000000 29 C 6.856934 4.723313 1.410055 0.000000 30 C 7.882029 5.931750 2.325234 1.481876 0.000000 31 O 9.073881 7.069737 3.502215 2.442329 1.201917 32 O 7.419377 5.799281 2.331242 2.331242 1.400442 33 C 6.075184 4.601561 1.481876 2.325234 2.277044 34 O 5.731356 4.741992 2.442329 3.502215 3.408682 35 H 7.284216 5.039418 2.217702 1.080940 2.217294 36 H 4.858771 3.005369 1.080940 2.217702 3.312364 37 H 4.513046 2.213779 3.541668 3.990027 5.231742 38 H 6.847706 4.431383 3.990027 3.541668 4.681654 39 H 7.395229 5.272300 2.989668 2.428996 2.592155 31 32 33 34 35 31 O 0.000000 32 O 2.270786 0.000000 33 C 3.408682 1.400442 0.000000 34 O 4.468295 2.270786 1.201917 0.000000 35 H 2.818107 3.303792 3.312364 4.452449 0.000000 36 H 4.452449 3.303792 2.217294 2.818107 2.659309 37 H 6.191948 5.461753 4.681654 5.257301 4.204638 38 H 5.257301 5.461753 5.231742 6.191948 3.363074 39 H 3.124358 3.072275 3.409600 4.403291 3.072477 36 37 38 39 36 H 0.000000 37 H 3.363074 0.000000 38 H 4.204638 2.394874 0.000000 39 H 3.894849 3.810880 3.059874 0.000000 Stoichiometry C20H16O3 Framework group CS[SG(O),X(C20H16O2)] Deg. of freedom 56 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699309 0.407734 -1.473707 2 6 0 -0.703266 0.315460 -2.943054 3 6 0 -1.501535 -0.617119 -3.632429 4 6 0 -1.498043 -0.666950 -5.023218 5 6 0 -0.691608 0.208202 -5.756647 6 6 0 0.116927 1.127435 -5.087144 7 6 0 0.115805 1.175627 -3.694938 8 1 0 0.755467 1.886543 -3.179943 9 1 0 0.755095 1.804201 -5.648210 10 1 0 -0.688206 0.166022 -6.842322 11 1 0 -2.120637 -1.394082 -5.537557 12 1 0 -2.120188 -1.316913 -3.076642 13 6 0 -1.828453 0.084094 -0.691767 14 6 0 -1.828453 0.084094 0.691767 15 6 0 -0.699309 0.407734 1.473707 16 1 0 -0.029043 1.166845 1.077297 17 6 0 -0.703266 0.315460 2.943054 18 6 0 -1.501535 -0.617119 3.632429 19 6 0 -1.498043 -0.666950 5.023218 20 6 0 -0.691608 0.208202 5.756647 21 6 0 0.116927 1.127435 5.087144 22 6 0 0.115805 1.175627 3.694938 23 1 0 0.755467 1.886543 3.179943 24 1 0 0.755095 1.804201 5.648210 25 1 0 -0.688206 0.166022 6.842322 26 1 0 -2.120637 -1.394082 5.537557 27 1 0 -2.120188 -1.316913 3.076642 28 6 0 0.702852 -1.119149 0.705027 29 6 0 0.702852 -1.119149 -0.705027 30 6 0 1.969183 -0.483189 -1.138522 31 8 0 2.445150 -0.350283 -2.234148 32 8 0 2.610139 0.020973 0.000000 33 6 0 1.969183 -0.483189 1.138522 34 8 0 2.445150 -0.350283 2.234148 35 1 0 0.259170 -1.881657 -1.329655 36 1 0 0.259170 -1.881657 1.329655 37 1 0 -2.708726 -0.305465 1.197437 38 1 0 -2.708726 -0.305465 -1.197437 39 1 0 -0.029043 1.166845 -1.077297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6111714 0.1415375 0.1240245 ********************************************************************** 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') (A') (A') (A') (A") (A") (A') (A") (A') (A') (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') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (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 -- -19.19884 -19.14575 -19.14575 -10.32165 -10.32163 Alpha occ. eigenvalues -- -10.23099 -10.23098 -10.22240 -10.22190 -10.21089 Alpha occ. eigenvalues -- -10.21029 -10.20910 -10.20910 -10.20073 -10.20073 Alpha occ. eigenvalues -- -10.19901 -10.19901 -10.19846 -10.19846 -10.19834 Alpha occ. eigenvalues -- -10.19834 -10.19615 -10.19615 -1.11990 -1.05608 Alpha occ. eigenvalues -- -1.01703 -0.87195 -0.86586 -0.84026 -0.80813 Alpha occ. eigenvalues -- -0.79336 -0.75967 -0.75284 -0.75233 -0.71271 Alpha occ. eigenvalues -- -0.68038 -0.66402 -0.62089 -0.61463 -0.61136 Alpha occ. eigenvalues -- -0.60184 -0.59172 -0.56699 -0.54684 -0.53572 Alpha occ. eigenvalues -- -0.51638 -0.49780 -0.48543 -0.48106 -0.47240 Alpha occ. eigenvalues -- -0.46931 -0.45798 -0.45488 -0.44835 -0.43628 Alpha occ. eigenvalues -- -0.42984 -0.42941 -0.42593 -0.42317 -0.42281 Alpha occ. eigenvalues -- -0.40388 -0.40003 -0.38632 -0.38506 -0.38035 Alpha occ. eigenvalues -- -0.37317 -0.35834 -0.35600 -0.35355 -0.34975 Alpha occ. eigenvalues -- -0.34453 -0.31472 -0.29800 -0.29469 -0.27044 Alpha occ. eigenvalues -- -0.25994 -0.25880 -0.25708 -0.25662 -0.22001 Alpha virt. eigenvalues -- -0.07323 -0.06899 -0.01219 -0.00758 -0.00683 Alpha virt. eigenvalues -- 0.01996 0.03544 0.05233 0.08004 0.08725 Alpha virt. eigenvalues -- 0.08890 0.10267 0.11076 0.11993 0.12417 Alpha virt. eigenvalues -- 0.14214 0.14758 0.15367 0.16034 0.16210 Alpha virt. eigenvalues -- 0.16260 0.17187 0.17318 0.18330 0.18392 Alpha virt. eigenvalues -- 0.19459 0.20254 0.21922 0.22577 0.23907 Alpha virt. eigenvalues -- 0.25389 0.25822 0.26418 0.28635 0.29718 Alpha virt. eigenvalues -- 0.29942 0.31620 0.31939 0.32112 0.33419 Alpha virt. eigenvalues -- 0.33713 0.35867 0.36169 0.38676 0.39756 Alpha virt. eigenvalues -- 0.41983 0.43398 0.43507 0.47621 0.49089 Alpha virt. eigenvalues -- 0.50679 0.50802 0.51678 0.51917 0.52602 Alpha virt. eigenvalues -- 0.52731 0.53913 0.54077 0.54338 0.55278 Alpha virt. eigenvalues -- 0.55282 0.56553 0.56796 0.56939 0.57794 Alpha virt. eigenvalues -- 0.58638 0.58792 0.58870 0.59336 0.59765 Alpha virt. eigenvalues -- 0.60010 0.60529 0.60645 0.61002 0.61113 Alpha virt. eigenvalues -- 0.61447 0.61934 0.62624 0.63833 0.64845 Alpha virt. eigenvalues -- 0.65121 0.65608 0.65748 0.67538 0.69620 Alpha virt. eigenvalues -- 0.70455 0.72218 0.72446 0.74789 0.76979 Alpha virt. eigenvalues -- 0.79693 0.80590 0.80849 0.81478 0.81766 Alpha virt. eigenvalues -- 0.82858 0.83062 0.83413 0.83421 0.84025 Alpha virt. eigenvalues -- 0.84092 0.84746 0.84901 0.85605 0.85635 Alpha virt. eigenvalues -- 0.86486 0.88630 0.89699 0.90775 0.90820 Alpha virt. eigenvalues -- 0.91070 0.91392 0.92819 0.93229 0.93660 Alpha virt. eigenvalues -- 0.94989 0.96138 0.97579 0.98386 0.98639 Alpha virt. eigenvalues -- 0.99687 1.00518 1.01280 1.01905 1.04804 Alpha virt. eigenvalues -- 1.05405 1.06138 1.07834 1.08966 1.11024 Alpha virt. eigenvalues -- 1.12132 1.12558 1.13531 1.13844 1.14603 Alpha virt. eigenvalues -- 1.15255 1.16041 1.16592 1.18992 1.22628 Alpha virt. eigenvalues -- 1.23072 1.24779 1.25151 1.26200 1.26854 Alpha virt. eigenvalues -- 1.27512 1.29680 1.32129 1.36054 1.36227 Alpha virt. eigenvalues -- 1.37590 1.39096 1.41254 1.42658 1.42932 Alpha virt. eigenvalues -- 1.43202 1.45448 1.45538 1.47247 1.47318 Alpha virt. eigenvalues -- 1.47872 1.47894 1.48124 1.49371 1.49841 Alpha virt. eigenvalues -- 1.50519 1.50552 1.51111 1.52497 1.57133 Alpha virt. eigenvalues -- 1.63111 1.64419 1.68864 1.70063 1.71798 Alpha virt. eigenvalues -- 1.73276 1.76887 1.77372 1.77941 1.78888 Alpha virt. eigenvalues -- 1.79129 1.79513 1.80434 1.81218 1.81662 Alpha virt. eigenvalues -- 1.82867 1.83778 1.86009 1.87688 1.88695 Alpha virt. eigenvalues -- 1.88978 1.89755 1.91101 1.91129 1.93514 Alpha virt. eigenvalues -- 1.94259 1.95079 1.96595 1.97284 1.97466 Alpha virt. eigenvalues -- 2.00699 2.01782 2.03558 2.03814 2.04990 Alpha virt. eigenvalues -- 2.06695 2.07284 2.07302 2.10215 2.11359 Alpha virt. eigenvalues -- 2.12473 2.12714 2.13527 2.14698 2.14827 Alpha virt. eigenvalues -- 2.15211 2.16321 2.16910 2.20311 2.21202 Alpha virt. eigenvalues -- 2.23115 2.23486 2.28729 2.28876 2.29469 Alpha virt. eigenvalues -- 2.29774 2.30137 2.30581 2.32338 2.35108 Alpha virt. eigenvalues -- 2.36047 2.38132 2.40171 2.41155 2.44710 Alpha virt. eigenvalues -- 2.48186 2.48717 2.53472 2.55206 2.55719 Alpha virt. eigenvalues -- 2.58052 2.58403 2.58654 2.60843 2.64451 Alpha virt. eigenvalues -- 2.65092 2.65176 2.66247 2.66692 2.67853 Alpha virt. eigenvalues -- 2.71028 2.71179 2.72473 2.72878 2.74841 Alpha virt. eigenvalues -- 2.75003 2.75406 2.76728 2.78031 2.82588 Alpha virt. eigenvalues -- 2.83677 2.90141 2.90813 2.91638 2.97477 Alpha virt. eigenvalues -- 3.00423 3.03230 3.09340 3.11542 3.14792 Alpha virt. eigenvalues -- 3.15561 3.23605 3.40575 3.41790 4.05944 Alpha virt. eigenvalues -- 4.08405 4.08438 4.11456 4.11650 4.12431 Alpha virt. eigenvalues -- 4.13551 4.14756 4.15324 4.21599 4.29062 Alpha virt. eigenvalues -- 4.32087 4.33032 4.33957 4.34424 4.36456 Alpha virt. eigenvalues -- 4.45247 4.52664 4.53500 4.62439 4.70766 Alpha virt. eigenvalues -- 4.75526 4.91127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196835 0.364881 -0.068175 0.006936 0.000485 0.006602 2 C 0.364881 4.619301 0.528595 -0.013529 -0.033419 -0.013354 3 C -0.068175 0.528595 5.011560 0.523448 -0.036599 -0.044748 4 C 0.006936 -0.013529 0.523448 4.863129 0.544844 -0.025547 5 C 0.000485 -0.033419 -0.036599 0.544844 4.851834 0.548111 6 C 0.006602 -0.013354 -0.044748 -0.025547 0.548111 4.859870 7 C -0.039527 0.516078 -0.053316 -0.044252 -0.035663 0.517793 8 H -0.010655 -0.043768 0.006030 0.000318 0.004732 -0.041558 9 H -0.000175 0.003458 0.000823 0.004500 -0.042707 0.358542 10 H 0.000005 0.000676 0.004817 -0.042874 0.359387 -0.042119 11 H -0.000194 0.003310 -0.039201 0.357840 -0.041844 0.004478 12 H -0.011324 -0.044235 0.350864 -0.043637 0.004791 0.000290 13 C 0.460507 -0.022461 -0.010565 0.000200 0.000009 -0.000226 14 C -0.029069 0.003943 0.000593 -0.000004 0.000000 0.000002 15 C -0.021851 0.000569 -0.000015 0.000000 0.000000 0.000000 16 H 0.004752 0.000159 0.000001 0.000000 0.000000 0.000000 17 C 0.000569 -0.000006 0.000000 0.000000 0.000000 0.000000 18 C -0.000015 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000015 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 28 C -0.017597 0.001707 0.000067 0.000000 0.000000 0.000000 29 C 0.115396 -0.016505 -0.003069 0.000061 0.000012 -0.000048 30 C -0.001542 -0.001654 -0.000372 -0.000014 0.000000 0.000009 31 O -0.001845 0.000107 -0.000107 0.000002 -0.000002 -0.000375 32 O -0.002172 0.000100 0.000000 0.000000 0.000000 0.000000 33 C -0.000146 -0.000016 0.000001 0.000000 0.000000 0.000000 34 O 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 35 H -0.011727 -0.001521 0.003588 -0.000033 -0.000005 -0.000016 36 H 0.000919 -0.000026 -0.000005 0.000000 0.000000 0.000000 37 H 0.005498 -0.000078 -0.000006 0.000000 0.000000 0.000000 38 H -0.059086 -0.007858 0.003180 0.000097 -0.000007 -0.000005 39 H 0.351346 -0.036043 0.005544 -0.000174 0.000004 0.000104 7 8 9 10 11 12 1 C -0.039527 -0.010655 -0.000175 0.000005 -0.000194 -0.011324 2 C 0.516078 -0.043768 0.003458 0.000676 0.003310 -0.044235 3 C -0.053316 0.006030 0.000823 0.004817 -0.039201 0.350864 4 C -0.044252 0.000318 0.004500 -0.042874 0.357840 -0.043637 5 C -0.035663 0.004732 -0.042707 0.359387 -0.041844 0.004791 6 C 0.517793 -0.041558 0.358542 -0.042119 0.004478 0.000290 7 C 4.970843 0.353767 -0.037087 0.004690 0.000857 0.006024 8 H 0.353767 0.585607 -0.005513 -0.000173 0.000016 -0.000166 9 H -0.037087 -0.005513 0.584214 -0.005399 -0.000182 0.000017 10 H 0.004690 -0.000173 -0.005399 0.590254 -0.005378 -0.000180 11 H 0.000857 0.000016 -0.000182 -0.005378 0.591345 -0.005533 12 H 0.006024 -0.000166 0.000017 -0.000180 -0.005533 0.606856 13 C 0.004832 0.000193 0.000002 0.000000 0.000003 0.004326 14 C -0.000254 -0.000004 0.000000 0.000000 0.000000 -0.000096 15 C 0.000015 0.000002 0.000000 0.000000 0.000000 0.000003 16 H -0.000007 0.000000 0.000000 0.000000 0.000000 0.000002 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C -0.000020 -0.000020 0.000000 0.000000 0.000000 -0.000033 29 C -0.001410 -0.000019 0.000000 0.000000 -0.000001 -0.000088 30 C 0.000979 0.000524 0.000000 0.000000 0.000000 0.000006 31 O 0.003589 0.001568 -0.000012 0.000000 0.000000 0.000000 32 O -0.000018 -0.000059 0.000000 0.000000 0.000000 0.000000 33 C 0.000010 0.000003 0.000000 0.000000 0.000000 0.000000 34 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H -0.000103 -0.000001 0.000000 0.000000 0.000000 0.000610 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 37 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000007 38 H 0.000260 0.000003 0.000000 0.000000 0.000007 0.004376 39 H -0.006534 0.007484 -0.000008 0.000000 0.000003 0.000025 13 14 15 16 17 18 1 C 0.460507 -0.029069 -0.021851 0.004752 0.000569 -0.000015 2 C -0.022461 0.003943 0.000569 0.000159 -0.000006 0.000000 3 C -0.010565 0.000593 -0.000015 0.000001 0.000000 0.000000 4 C 0.000200 -0.000004 0.000000 0.000000 0.000000 0.000000 5 C 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.000226 0.000002 0.000000 0.000000 0.000000 0.000000 7 C 0.004832 -0.000254 0.000015 -0.000007 0.000000 0.000000 8 H 0.000193 -0.000004 0.000002 0.000000 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.004326 -0.000096 0.000003 0.000002 0.000000 0.000000 13 C 4.944434 0.512712 -0.029069 -0.009346 0.003943 0.000593 14 C 0.512712 4.944434 0.460507 -0.047956 -0.022461 -0.010565 15 C -0.029069 0.460507 5.196835 0.351346 0.364881 -0.068175 16 H -0.009346 -0.047956 0.351346 0.577078 -0.036043 0.005544 17 C 0.003943 -0.022461 0.364881 -0.036043 4.619301 0.528595 18 C 0.000593 -0.010565 -0.068175 0.005544 0.528595 5.011560 19 C -0.000004 0.000200 0.006936 -0.000174 -0.013529 0.523448 20 C 0.000000 0.000009 0.000485 0.000004 -0.033419 -0.036599 21 C 0.000002 -0.000226 0.006602 0.000104 -0.013354 -0.044748 22 C -0.000254 0.004832 -0.039527 -0.006534 0.516078 -0.053316 23 H -0.000004 0.000193 -0.010655 0.007484 -0.043768 0.006030 24 H 0.000000 0.000002 -0.000175 -0.000008 0.003458 0.000823 25 H 0.000000 0.000000 0.000005 0.000000 0.000676 0.004817 26 H 0.000000 0.000003 -0.000194 0.000003 0.003310 -0.039201 27 H -0.000096 0.004326 -0.011324 0.000025 -0.044235 0.350864 28 C -0.023001 -0.011655 0.115396 -0.020906 -0.016505 -0.003069 29 C -0.011655 -0.023001 -0.017597 -0.007029 0.001707 0.000067 30 C 0.001476 0.000359 -0.000146 0.001081 -0.000016 0.000001 31 O 0.000135 0.000002 0.000008 -0.000014 0.000000 0.000000 32 O -0.000051 -0.000051 -0.002172 0.002738 0.000100 0.000000 33 C 0.000359 0.001476 -0.001542 -0.003317 -0.001654 -0.000372 34 O 0.000002 0.000135 -0.001845 -0.000833 0.000107 -0.000107 35 H -0.006437 0.000118 0.000919 -0.000078 -0.000026 -0.000005 36 H 0.000118 -0.006437 -0.011727 0.002016 -0.001521 0.003588 37 H -0.037703 0.367867 -0.059086 0.004738 -0.007858 0.003180 38 H 0.367867 -0.037703 0.005498 -0.000044 -0.000078 -0.000006 39 H -0.047956 -0.009346 0.004752 0.005975 0.000159 0.000001 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000015 0.000002 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C -0.000004 0.000000 0.000002 -0.000254 -0.000004 0.000000 14 C 0.000200 0.000009 -0.000226 0.004832 0.000193 0.000002 15 C 0.006936 0.000485 0.006602 -0.039527 -0.010655 -0.000175 16 H -0.000174 0.000004 0.000104 -0.006534 0.007484 -0.000008 17 C -0.013529 -0.033419 -0.013354 0.516078 -0.043768 0.003458 18 C 0.523448 -0.036599 -0.044748 -0.053316 0.006030 0.000823 19 C 4.863129 0.544844 -0.025547 -0.044252 0.000318 0.004500 20 C 0.544844 4.851834 0.548111 -0.035663 0.004732 -0.042707 21 C -0.025547 0.548111 4.859870 0.517793 -0.041558 0.358542 22 C -0.044252 -0.035663 0.517793 4.970843 0.353767 -0.037087 23 H 0.000318 0.004732 -0.041558 0.353767 0.585607 -0.005513 24 H 0.004500 -0.042707 0.358542 -0.037087 -0.005513 0.584214 25 H -0.042874 0.359387 -0.042119 0.004690 -0.000173 -0.005399 26 H 0.357840 -0.041844 0.004478 0.000857 0.000016 -0.000182 27 H -0.043637 0.004791 0.000290 0.006024 -0.000166 0.000017 28 C 0.000061 0.000012 -0.000048 -0.001410 -0.000019 0.000000 29 C 0.000000 0.000000 0.000000 -0.000020 -0.000020 0.000000 30 C 0.000000 0.000000 0.000000 0.000010 0.000003 0.000000 31 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 0.000000 0.000000 0.000000 -0.000018 -0.000059 0.000000 33 C -0.000014 0.000000 0.000009 0.000979 0.000524 0.000000 34 O 0.000002 -0.000002 -0.000375 0.003589 0.001568 -0.000012 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000033 -0.000005 -0.000016 -0.000103 -0.000001 0.000000 37 H 0.000097 -0.000007 -0.000005 0.000260 0.000003 0.000000 38 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000007 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000003 -0.017597 0.115396 -0.001542 2 C 0.000000 0.000000 0.000000 0.001707 -0.016505 -0.001654 3 C 0.000000 0.000000 0.000000 0.000067 -0.003069 -0.000372 4 C 0.000000 0.000000 0.000000 0.000000 0.000061 -0.000014 5 C 0.000000 0.000000 0.000000 0.000000 0.000012 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 -0.000048 0.000009 7 C 0.000000 0.000000 0.000000 -0.000020 -0.001410 0.000979 8 H 0.000000 0.000000 0.000000 -0.000020 -0.000019 0.000524 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 12 H 0.000000 0.000000 0.000000 -0.000033 -0.000088 0.000006 13 C 0.000000 0.000000 -0.000096 -0.023001 -0.011655 0.001476 14 C 0.000000 0.000003 0.004326 -0.011655 -0.023001 0.000359 15 C 0.000005 -0.000194 -0.011324 0.115396 -0.017597 -0.000146 16 H 0.000000 0.000003 0.000025 -0.020906 -0.007029 0.001081 17 C 0.000676 0.003310 -0.044235 -0.016505 0.001707 -0.000016 18 C 0.004817 -0.039201 0.350864 -0.003069 0.000067 0.000001 19 C -0.042874 0.357840 -0.043637 0.000061 0.000000 0.000000 20 C 0.359387 -0.041844 0.004791 0.000012 0.000000 0.000000 21 C -0.042119 0.004478 0.000290 -0.000048 0.000000 0.000000 22 C 0.004690 0.000857 0.006024 -0.001410 -0.000020 0.000010 23 H -0.000173 0.000016 -0.000166 -0.000019 -0.000020 0.000003 24 H -0.005399 -0.000182 0.000017 0.000000 0.000000 0.000000 25 H 0.590254 -0.005378 -0.000180 0.000000 0.000000 0.000000 26 H -0.005378 0.591345 -0.005533 -0.000001 0.000000 0.000000 27 H -0.000180 -0.005533 0.606856 -0.000088 -0.000033 0.000000 28 C 0.000000 -0.000001 -0.000088 5.405481 0.345334 -0.034804 29 C 0.000000 0.000000 -0.000033 0.345334 5.405481 0.329931 30 C 0.000000 0.000000 0.000000 -0.034804 0.329931 4.332751 31 O 0.000000 0.000000 0.000000 0.003438 -0.073577 0.592222 32 O 0.000000 0.000000 0.000000 -0.099137 -0.099137 0.215798 33 C 0.000000 0.000000 0.000006 0.329931 -0.034804 -0.022873 34 O 0.000000 0.000000 0.000000 -0.073577 0.003438 0.000030 35 H 0.000000 0.000000 0.000001 -0.028844 0.360244 -0.028604 36 H 0.000000 0.000000 0.000610 0.360244 -0.028844 0.003989 37 H 0.000000 0.000007 0.004376 0.000911 -0.000136 0.000002 38 H 0.000000 0.000000 0.000007 -0.000136 0.000911 -0.000021 39 H 0.000000 0.000000 0.000002 -0.007029 -0.020906 -0.003317 31 32 33 34 35 36 1 C -0.001845 -0.002172 -0.000146 0.000008 -0.011727 0.000919 2 C 0.000107 0.000100 -0.000016 0.000000 -0.001521 -0.000026 3 C -0.000107 0.000000 0.000001 0.000000 0.003588 -0.000005 4 C 0.000002 0.000000 0.000000 0.000000 -0.000033 0.000000 5 C -0.000002 0.000000 0.000000 0.000000 -0.000005 0.000000 6 C -0.000375 0.000000 0.000000 0.000000 -0.000016 0.000000 7 C 0.003589 -0.000018 0.000010 0.000000 -0.000103 0.000000 8 H 0.001568 -0.000059 0.000003 0.000000 -0.000001 0.000000 9 H -0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000610 0.000001 13 C 0.000135 -0.000051 0.000359 0.000002 -0.006437 0.000118 14 C 0.000002 -0.000051 0.001476 0.000135 0.000118 -0.006437 15 C 0.000008 -0.002172 -0.001542 -0.001845 0.000919 -0.011727 16 H -0.000014 0.002738 -0.003317 -0.000833 -0.000078 0.002016 17 C 0.000000 0.000100 -0.001654 0.000107 -0.000026 -0.001521 18 C 0.000000 0.000000 -0.000372 -0.000107 -0.000005 0.003588 19 C 0.000000 0.000000 -0.000014 0.000002 0.000000 -0.000033 20 C 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.000005 21 C 0.000000 0.000000 0.000009 -0.000375 0.000000 -0.000016 22 C 0.000000 -0.000018 0.000979 0.003589 0.000000 -0.000103 23 H 0.000000 -0.000059 0.000524 0.001568 0.000000 -0.000001 24 H 0.000000 0.000000 0.000000 -0.000012 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000006 0.000000 0.000001 0.000610 28 C 0.003438 -0.099137 0.329931 -0.073577 -0.028844 0.360244 29 C -0.073577 -0.099137 -0.034804 0.003438 0.360244 -0.028844 30 C 0.592222 0.215798 -0.022873 0.000030 -0.028604 0.003989 31 O 7.989270 -0.064567 0.000030 -0.000028 0.000122 -0.000029 32 O -0.064567 8.360746 0.215798 -0.064567 0.002635 0.002635 33 C 0.000030 0.215798 4.332751 0.592222 0.003989 -0.028604 34 O -0.000028 -0.064567 0.592222 7.989270 -0.000029 0.000122 35 H 0.000122 0.002635 0.003989 -0.000029 0.524125 -0.003044 36 H -0.000029 0.002635 -0.028604 0.000122 -0.003044 0.524125 37 H 0.000000 0.000000 -0.000021 -0.000001 0.000011 0.000220 38 H -0.000001 0.000000 0.000002 0.000000 0.000220 0.000011 39 H -0.000833 0.002738 0.001081 -0.000014 0.002016 -0.000078 37 38 39 1 C 0.005498 -0.059086 0.351346 2 C -0.000078 -0.007858 -0.036043 3 C -0.000006 0.003180 0.005544 4 C 0.000000 0.000097 -0.000174 5 C 0.000000 -0.000007 0.000004 6 C 0.000000 -0.000005 0.000104 7 C 0.000001 0.000260 -0.006534 8 H 0.000000 0.000003 0.007484 9 H 0.000000 0.000000 -0.000008 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000007 0.000003 12 H 0.000007 0.004376 0.000025 13 C -0.037703 0.367867 -0.047956 14 C 0.367867 -0.037703 -0.009346 15 C -0.059086 0.005498 0.004752 16 H 0.004738 -0.000044 0.005975 17 C -0.007858 -0.000078 0.000159 18 C 0.003180 -0.000006 0.000001 19 C 0.000097 0.000000 0.000000 20 C -0.000007 0.000000 0.000000 21 C -0.000005 0.000000 0.000000 22 C 0.000260 0.000001 -0.000007 23 H 0.000003 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000007 0.000000 0.000000 27 H 0.004376 0.000007 0.000002 28 C 0.000911 -0.000136 -0.007029 29 C -0.000136 0.000911 -0.020906 30 C 0.000002 -0.000021 -0.003317 31 O 0.000000 -0.000001 -0.000833 32 O 0.000000 0.000000 0.002738 33 C -0.000021 0.000002 0.001081 34 O -0.000001 0.000000 -0.000014 35 H 0.000011 0.000220 0.002016 36 H 0.000220 0.000011 -0.000078 37 H 0.582318 -0.008110 -0.000044 38 H -0.008110 0.582318 0.004738 39 H -0.000044 0.004738 0.577078 Mulliken charges: 1 1 C -0.239658 2 C 0.191589 3 C -0.182931 4 C -0.131311 5 C -0.123963 6 C -0.127805 7 C -0.161547 8 H 0.141685 9 H 0.139528 10 H 0.136295 11 H 0.134474 12 H 0.127094 13 C -0.102886 14 C -0.102886 15 C -0.239658 16 H 0.169241 17 C 0.191589 18 C -0.182931 19 C -0.131311 20 C -0.123963 21 C -0.127805 22 C -0.161547 23 H 0.141685 24 H 0.139528 25 H 0.136295 26 H 0.134474 27 H 0.127094 28 C -0.224687 29 C -0.224687 30 C 0.614192 31 O -0.449104 32 O -0.471278 33 C 0.614192 34 O -0.449104 35 H 0.181876 36 H 0.181876 37 H 0.143558 38 H 0.143558 39 H 0.169241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070417 2 C 0.191589 3 C -0.055836 4 C 0.003163 5 C 0.012332 6 C 0.011723 7 C -0.019861 13 C 0.040672 14 C 0.040672 15 C -0.070417 17 C 0.191589 18 C -0.055836 19 C 0.003163 20 C 0.012332 21 C 0.011723 22 C -0.019861 28 C -0.042811 29 C -0.042811 30 C 0.614192 31 O -0.449104 32 O -0.471278 33 C 0.614192 34 O -0.449104 Electronic spatial extent (au): = 8442.4910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3120 Y= -0.5952 Z= 0.0000 Tot= 5.3453 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.3272 YY= -124.5598 ZZ= -117.3409 XY= 8.0214 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9179 YY= 3.8495 ZZ= 11.0684 XY= 8.0214 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.5028 YYY= -5.4857 ZZZ= 0.0000 XYY= 17.2473 XXY= -15.8623 XXZ= 0.0000 XZZ= -31.0953 YZZ= 8.6348 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1832.7672 YYYY= -579.8793 ZZZZ= -7948.7573 XXXY= 24.9945 XXXZ= 0.0000 YYYX= 18.4177 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -372.2212 XXZZ= -1898.7899 YYZZ= -1582.5409 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 169.9597 N-N= 1.784766512550D+03 E-N=-5.887530761047D+03 KE= 9.880060016305D+02 Symmetry A' KE= 5.315755452490D+02 Symmetry A" KE= 4.564304563815D+02 1\1\GINC-COMPUTE-0-2\FTS\RB3LYP\6-31G(d)\C20H16O3\BESSELMAN\24-Mar-201 8\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit y FREQ\\C20H16O3 TS B\\0,1\C,-0.043495606,-0.0351306485,-0.0269971158\ C,-0.0214227894,-0.0383170852,1.4450815419\C,1.1814834315,-0.076327769 7,2.1756609194\C,1.1702643694,-0.0587322722,3.5671899573\C,-0.04262763 41,-0.0104901167,4.2605240955\C,-1.2436117062,0.0116734167,3.550526221 \C,-1.2327984522,-0.0088215374,2.1576787429\H,-2.1716142617,-0.0019617 437,1.6114488904\H,-2.1913954661,0.0382175635,4.0806827396\H,-0.049479 832,0.0004942738,5.346946456\H,2.1090435499,-0.0891441772,4.1136853189 \H,2.1322753794,-0.132655609,1.6520548085\C,0.9949916194,0.5282881638, -0.7985162623\C,1.039590122,0.4741121382,-2.1802693511\C,0.051514887,- 0.1505446333,-2.9706170698\H,-0.9726433381,-0.096930391,-2.6088551859\ C,0.1683171716,-0.2688036798,-4.4334516337\C,1.4156676728,-0.360803048 4,-5.0798472235\C,1.4941133466,-0.4521277778,-6.4663156156\C,0.3285057 986,-0.4613244089,-7.2379508994\C,-0.9156413644,-0.3867285161,-6.61066 76819\C,-0.9945842135,-0.2981922548,-5.2226869818\H,-1.9666019867,-0.2 510003798,-4.7402518998\H,-1.8272529884,-0.404124467,-7.2011981295\H,0 .3916475319,-0.5353651378,-8.3200840921\H,2.4660522046,-0.522820397,-6 .9471750792\H,2.3306278077,-0.3736041972,-4.4933102722\C,0.1627958442, -2.1872343044,-2.1175004422\C,0.1173424326,-2.1320197782,-0.7092605189 \C,-1.2303783381,-2.5931335058,-0.3006276893\O,-1.690280904,-2.8030600 214,0.7897963736\O,-2.0005218936,-2.7540995754,-1.4591636208\C,-1.1569 773338,-2.682297367,-2.5747413611\O,-1.5462444647,-2.9780282686,-3.672 7479566\H,0.9546586589,-2.3119521188,-0.0497475212\H,1.0403820605,-2.4 160846104,-2.7056343339\H,1.9450582426,0.822840177,-2.6710383909\H,1.8 678589844,0.9166179665,-0.2792470254\H,-1.0420971339,-0.012561401,-0.4 570341319\\Version=EM64L-G09RevD.01\State=1-A'\HF=-997.3739414\RMSD=8. 185e-09\RMSF=8.178e-06\Dipole=1.6117075,1.3509065,-0.0009459\Quadrupol e=2.1721204,-10.3832152,8.2110948,-6.6919436,0.06688,0.51376\PG=CS [SG (O1),X(C20H16O2)]\\@ LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH BETWEEN RIPE AND UNRIPE FRUIT. -- KEKULE, 1890 Job cpu time: 0 days 1 hours 2 minutes 32.9 seconds. File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 11:54:05 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/246451/Gau-16931.chk" ------------- C20H16O3 TS B ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.043495606,-0.0351306485,-0.0269971158 C,0,-0.0214227894,-0.0383170852,1.4450815419 C,0,1.1814834315,-0.0763277697,2.1756609194 C,0,1.1702643694,-0.0587322722,3.5671899573 C,0,-0.0426276341,-0.0104901167,4.2605240955 C,0,-1.2436117062,0.0116734167,3.550526221 C,0,-1.2327984522,-0.0088215374,2.1576787429 H,0,-2.1716142617,-0.0019617437,1.6114488904 H,0,-2.1913954661,0.0382175635,4.0806827396 H,0,-0.049479832,0.0004942738,5.346946456 H,0,2.1090435499,-0.0891441772,4.1136853189 H,0,2.1322753794,-0.132655609,1.6520548085 C,0,0.9949916194,0.5282881638,-0.7985162623 C,0,1.039590122,0.4741121382,-2.1802693511 C,0,0.051514887,-0.1505446333,-2.9706170698 H,0,-0.9726433381,-0.096930391,-2.6088551859 C,0,0.1683171716,-0.2688036798,-4.4334516337 C,0,1.4156676728,-0.3608030484,-5.0798472235 C,0,1.4941133466,-0.4521277778,-6.4663156156 C,0,0.3285057986,-0.4613244089,-7.2379508994 C,0,-0.9156413644,-0.3867285161,-6.6106676819 C,0,-0.9945842135,-0.2981922548,-5.2226869818 H,0,-1.9666019867,-0.2510003798,-4.7402518998 H,0,-1.8272529884,-0.404124467,-7.2011981295 H,0,0.3916475319,-0.5353651378,-8.3200840921 H,0,2.4660522046,-0.522820397,-6.9471750792 H,0,2.3306278077,-0.3736041972,-4.4933102722 C,0,0.1627958442,-2.1872343044,-2.1175004422 C,0,0.1173424326,-2.1320197782,-0.7092605189 C,0,-1.2303783381,-2.5931335058,-0.3006276893 O,0,-1.690280904,-2.8030600214,0.7897963736 O,0,-2.0005218936,-2.7540995754,-1.4591636208 C,0,-1.1569773338,-2.682297367,-2.5747413611 O,0,-1.5462444647,-2.9780282686,-3.6727479566 H,0,0.9546586589,-2.3119521188,-0.0497475212 H,0,1.0403820605,-2.4160846104,-2.7056343339 H,0,1.9450582426,0.822840177,-2.6710383909 H,0,1.8678589844,0.9166179665,-0.2792470254 H,0,-1.0420971339,-0.012561401,-0.4570341319 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4722 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,29) 2.2109 calculate D2E/DX2 analytically ! ! R4 R(1,39) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4079 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4057 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3917 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3979 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0867 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3953 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.393 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0863 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0862 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3835 calculate D2E/DX2 analytically ! ! R17 R(13,38) 1.0874 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4111 calculate D2E/DX2 analytically ! ! R19 R(14,37) 1.0874 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0875 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.4722 calculate D2E/DX2 analytically ! ! R22 R(15,28) 2.2109 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4079 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4057 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.3917 calculate D2E/DX2 analytically ! ! R26 R(18,27) 1.0869 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.3979 calculate D2E/DX2 analytically ! ! R28 R(19,26) 1.0867 calculate D2E/DX2 analytically ! ! R29 R(20,21) 1.3953 calculate D2E/DX2 analytically ! ! R30 R(20,25) 1.0865 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.393 calculate D2E/DX2 analytically ! ! R32 R(21,24) 1.0863 calculate D2E/DX2 analytically ! ! R33 R(22,23) 1.0862 calculate D2E/DX2 analytically ! ! R34 R(28,29) 1.4101 calculate D2E/DX2 analytically ! ! R35 R(28,33) 1.4819 calculate D2E/DX2 analytically ! ! R36 R(28,36) 1.0809 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.4819 calculate D2E/DX2 analytically ! ! R38 R(29,35) 1.0809 calculate D2E/DX2 analytically ! ! R39 R(30,31) 1.2019 calculate D2E/DX2 analytically ! ! R40 R(30,32) 1.4004 calculate D2E/DX2 analytically ! ! R41 R(32,33) 1.4004 calculate D2E/DX2 analytically ! ! R42 R(33,34) 1.2019 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 122.4475 calculate D2E/DX2 analytically ! ! A2 A(2,1,29) 107.7825 calculate D2E/DX2 analytically ! ! A3 A(2,1,39) 114.1549 calculate D2E/DX2 analytically ! ! A4 A(13,1,29) 98.9995 calculate D2E/DX2 analytically ! ! A5 A(13,1,39) 116.8271 calculate D2E/DX2 analytically ! ! A6 A(29,1,39) 87.9631 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.122 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.5971 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.2803 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.7723 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.9222 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.301 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2222 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.7044 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.0722 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.668 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.1169 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.2128 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1227 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1997 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.6763 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.9205 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.3425 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.7369 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 123.6518 calculate D2E/DX2 analytically ! ! A26 A(1,13,38) 118.182 calculate D2E/DX2 analytically ! ! A27 A(14,13,38) 117.7132 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 123.6518 calculate D2E/DX2 analytically ! ! A29 A(13,14,37) 117.7132 calculate D2E/DX2 analytically ! ! A30 A(15,14,37) 118.182 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 116.8271 calculate D2E/DX2 analytically ! ! A32 A(14,15,17) 122.4475 calculate D2E/DX2 analytically ! ! A33 A(14,15,28) 98.9995 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 114.1549 calculate D2E/DX2 analytically ! ! A35 A(16,15,28) 87.9631 calculate D2E/DX2 analytically ! ! A36 A(17,15,28) 107.7825 calculate D2E/DX2 analytically ! ! A37 A(15,17,18) 122.122 calculate D2E/DX2 analytically ! ! A38 A(15,17,22) 119.5971 calculate D2E/DX2 analytically ! ! A39 A(18,17,22) 118.2803 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 120.7723 calculate D2E/DX2 analytically ! ! A41 A(17,18,27) 119.9222 calculate D2E/DX2 analytically ! ! A42 A(19,18,27) 119.301 calculate D2E/DX2 analytically ! ! A43 A(18,19,20) 120.2222 calculate D2E/DX2 analytically ! ! A44 A(18,19,26) 119.7044 calculate D2E/DX2 analytically ! ! A45 A(20,19,26) 120.0722 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 119.668 calculate D2E/DX2 analytically ! ! A47 A(19,20,25) 120.1169 calculate D2E/DX2 analytically ! ! A48 A(21,20,25) 120.2128 calculate D2E/DX2 analytically ! ! A49 A(20,21,22) 120.1227 calculate D2E/DX2 analytically ! ! A50 A(20,21,24) 120.1997 calculate D2E/DX2 analytically ! ! A51 A(22,21,24) 119.6763 calculate D2E/DX2 analytically ! ! A52 A(17,22,21) 120.9205 calculate D2E/DX2 analytically ! ! A53 A(17,22,23) 119.3425 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.7369 calculate D2E/DX2 analytically ! ! A55 A(15,28,29) 110.3448 calculate D2E/DX2 analytically ! ! A56 A(15,28,33) 98.2714 calculate D2E/DX2 analytically ! ! A57 A(15,28,36) 91.4868 calculate D2E/DX2 analytically ! ! A58 A(29,28,33) 107.0095 calculate D2E/DX2 analytically ! ! A59 A(29,28,36) 125.2999 calculate D2E/DX2 analytically ! ! A60 A(33,28,36) 118.9764 calculate D2E/DX2 analytically ! ! A61 A(1,29,28) 110.3448 calculate D2E/DX2 analytically ! ! A62 A(1,29,30) 98.2714 calculate D2E/DX2 analytically ! ! A63 A(1,29,35) 91.4868 calculate D2E/DX2 analytically ! ! A64 A(28,29,30) 107.0095 calculate D2E/DX2 analytically ! ! A65 A(28,29,35) 125.2999 calculate D2E/DX2 analytically ! ! A66 A(30,29,35) 118.9764 calculate D2E/DX2 analytically ! ! A67 A(29,30,31) 130.7321 calculate D2E/DX2 analytically ! ! A68 A(29,30,32) 107.926 calculate D2E/DX2 analytically ! ! A69 A(31,30,32) 121.3339 calculate D2E/DX2 analytically ! ! A70 A(30,32,33) 108.775 calculate D2E/DX2 analytically ! ! A71 A(28,33,32) 107.926 calculate D2E/DX2 analytically ! ! A72 A(28,33,34) 130.7321 calculate D2E/DX2 analytically ! ! A73 A(32,33,34) 121.3339 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -29.8984 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 150.3973 calculate D2E/DX2 analytically ! ! D3 D(29,1,2,3) 83.5909 calculate D2E/DX2 analytically ! ! D4 D(29,1,2,7) -96.1134 calculate D2E/DX2 analytically ! ! D5 D(39,1,2,3) 179.4988 calculate D2E/DX2 analytically ! ! D6 D(39,1,2,7) -0.2055 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 175.9562 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,38) 3.8686 calculate D2E/DX2 analytically ! ! D9 D(29,1,13,14) 58.1096 calculate D2E/DX2 analytically ! ! D10 D(29,1,13,38) -113.9781 calculate D2E/DX2 analytically ! ! D11 D(39,1,13,14) -34.1696 calculate D2E/DX2 analytically ! ! D12 D(39,1,13,38) 153.7427 calculate D2E/DX2 analytically ! ! D13 D(2,1,29,28) -177.3291 calculate D2E/DX2 analytically ! ! D14 D(2,1,29,30) 71.0059 calculate D2E/DX2 analytically ! ! D15 D(2,1,29,35) -48.5636 calculate D2E/DX2 analytically ! ! D16 D(13,1,29,28) -48.9206 calculate D2E/DX2 analytically ! ! D17 D(13,1,29,30) -160.5855 calculate D2E/DX2 analytically ! ! D18 D(13,1,29,35) 79.8449 calculate D2E/DX2 analytically ! ! D19 D(39,1,29,28) 67.9246 calculate D2E/DX2 analytically ! ! D20 D(39,1,29,30) -43.7404 calculate D2E/DX2 analytically ! ! D21 D(39,1,29,35) -163.3099 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 179.0599 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,12) -1.7124 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,4) -1.232 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,12) 177.9957 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,6) -178.9117 calculate D2E/DX2 analytically ! ! D27 D(1,2,7,8) 1.0865 calculate D2E/DX2 analytically ! ! D28 D(3,2,7,6) 1.3727 calculate D2E/DX2 analytically ! ! D29 D(3,2,7,8) -178.6292 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) 0.3657 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,11) 179.9724 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -178.8668 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,11) 0.7399 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 0.3927 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,10) 179.8361 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,6) -179.2126 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,10) 0.2308 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) -0.2547 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,9) 179.3327 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,7) -179.6975 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,9) -0.1101 calculate D2E/DX2 analytically ! ! D42 D(5,6,7,2) -0.645 calculate D2E/DX2 analytically ! ! D43 D(5,6,7,8) 179.3568 calculate D2E/DX2 analytically ! ! D44 D(9,6,7,2) 179.7653 calculate D2E/DX2 analytically ! ! D45 D(9,6,7,8) -0.2328 calculate D2E/DX2 analytically ! ! D46 D(1,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D47 D(1,13,14,37) -172.1222 calculate D2E/DX2 analytically ! ! D48 D(38,13,14,15) 172.1222 calculate D2E/DX2 analytically ! ! D49 D(38,13,14,37) 0.0 calculate D2E/DX2 analytically ! ! D50 D(13,14,15,16) 34.1696 calculate D2E/DX2 analytically ! ! D51 D(13,14,15,17) -175.9562 calculate D2E/DX2 analytically ! ! D52 D(13,14,15,28) -58.1096 calculate D2E/DX2 analytically ! ! D53 D(37,14,15,16) -153.7427 calculate D2E/DX2 analytically ! ! D54 D(37,14,15,17) -3.8686 calculate D2E/DX2 analytically ! ! D55 D(37,14,15,28) 113.9781 calculate D2E/DX2 analytically ! ! D56 D(14,15,17,18) 29.8984 calculate D2E/DX2 analytically ! ! D57 D(14,15,17,22) -150.3973 calculate D2E/DX2 analytically ! ! D58 D(16,15,17,18) -179.4988 calculate D2E/DX2 analytically ! ! D59 D(16,15,17,22) 0.2055 calculate D2E/DX2 analytically ! ! D60 D(28,15,17,18) -83.5909 calculate D2E/DX2 analytically ! ! D61 D(28,15,17,22) 96.1134 calculate D2E/DX2 analytically ! ! D62 D(14,15,28,29) 48.9206 calculate D2E/DX2 analytically ! ! D63 D(14,15,28,33) 160.5855 calculate D2E/DX2 analytically ! ! D64 D(14,15,28,36) -79.8449 calculate D2E/DX2 analytically ! ! D65 D(16,15,28,29) -67.9246 calculate D2E/DX2 analytically ! ! D66 D(16,15,28,33) 43.7404 calculate D2E/DX2 analytically ! ! D67 D(16,15,28,36) 163.3099 calculate D2E/DX2 analytically ! ! D68 D(17,15,28,29) 177.3291 calculate D2E/DX2 analytically ! ! D69 D(17,15,28,33) -71.0059 calculate D2E/DX2 analytically ! ! D70 D(17,15,28,36) 48.5636 calculate D2E/DX2 analytically ! ! D71 D(15,17,18,19) -179.0599 calculate D2E/DX2 analytically ! ! D72 D(15,17,18,27) 1.7124 calculate D2E/DX2 analytically ! ! D73 D(22,17,18,19) 1.232 calculate D2E/DX2 analytically ! ! D74 D(22,17,18,27) -177.9957 calculate D2E/DX2 analytically ! ! D75 D(15,17,22,21) 178.9117 calculate D2E/DX2 analytically ! ! D76 D(15,17,22,23) -1.0865 calculate D2E/DX2 analytically ! ! D77 D(18,17,22,21) -1.3727 calculate D2E/DX2 analytically ! ! D78 D(18,17,22,23) 178.6292 calculate D2E/DX2 analytically ! ! D79 D(17,18,19,20) -0.3657 calculate D2E/DX2 analytically ! ! D80 D(17,18,19,26) -179.9724 calculate D2E/DX2 analytically ! ! D81 D(27,18,19,20) 178.8668 calculate D2E/DX2 analytically ! ! D82 D(27,18,19,26) -0.7399 calculate D2E/DX2 analytically ! ! D83 D(18,19,20,21) -0.3927 calculate D2E/DX2 analytically ! ! D84 D(18,19,20,25) -179.8361 calculate D2E/DX2 analytically ! ! D85 D(26,19,20,21) 179.2126 calculate D2E/DX2 analytically ! ! D86 D(26,19,20,25) -0.2308 calculate D2E/DX2 analytically ! ! D87 D(19,20,21,22) 0.2547 calculate D2E/DX2 analytically ! ! D88 D(19,20,21,24) -179.3327 calculate D2E/DX2 analytically ! ! D89 D(25,20,21,22) 179.6975 calculate D2E/DX2 analytically ! ! D90 D(25,20,21,24) 0.1101 calculate D2E/DX2 analytically ! ! D91 D(20,21,22,17) 0.645 calculate D2E/DX2 analytically ! ! D92 D(20,21,22,23) -179.3568 calculate D2E/DX2 analytically ! ! D93 D(24,21,22,17) -179.7653 calculate D2E/DX2 analytically ! ! D94 D(24,21,22,23) 0.2328 calculate D2E/DX2 analytically ! ! D95 D(15,28,29,1) 0.0 calculate D2E/DX2 analytically ! ! D96 D(15,28,29,30) 105.8956 calculate D2E/DX2 analytically ! ! D97 D(15,28,29,35) -107.2443 calculate D2E/DX2 analytically ! ! D98 D(33,28,29,1) -105.8956 calculate D2E/DX2 analytically ! ! D99 D(33,28,29,30) 0.0 calculate D2E/DX2 analytically ! ! D100 D(33,28,29,35) 146.8601 calculate D2E/DX2 analytically ! ! D101 D(36,28,29,1) 107.2443 calculate D2E/DX2 analytically ! ! D102 D(36,28,29,30) -146.8601 calculate D2E/DX2 analytically ! ! D103 D(36,28,29,35) 0.0 calculate D2E/DX2 analytically ! ! D104 D(15,28,33,32) -107.3007 calculate D2E/DX2 analytically ! ! D105 D(15,28,33,34) 71.6549 calculate D2E/DX2 analytically ! ! D106 D(29,28,33,32) 7.0215 calculate D2E/DX2 analytically ! ! D107 D(29,28,33,34) -174.0229 calculate D2E/DX2 analytically ! ! D108 D(36,28,33,32) 156.3566 calculate D2E/DX2 analytically ! ! D109 D(36,28,33,34) -24.6878 calculate D2E/DX2 analytically ! ! D110 D(1,29,30,31) -71.6549 calculate D2E/DX2 analytically ! ! D111 D(1,29,30,32) 107.3007 calculate D2E/DX2 analytically ! ! D112 D(28,29,30,31) 174.0229 calculate D2E/DX2 analytically ! ! D113 D(28,29,30,32) -7.0215 calculate D2E/DX2 analytically ! ! D114 D(35,29,30,31) 24.6878 calculate D2E/DX2 analytically ! ! D115 D(35,29,30,32) -156.3566 calculate D2E/DX2 analytically ! ! D116 D(29,30,32,33) 11.5806 calculate D2E/DX2 analytically ! ! D117 D(31,30,32,33) -169.3459 calculate D2E/DX2 analytically ! ! D118 D(30,32,33,28) -11.5806 calculate D2E/DX2 analytically ! ! D119 D(30,32,33,34) 169.3459 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043496 -0.035131 -0.026997 2 6 0 -0.021423 -0.038317 1.445082 3 6 0 1.181483 -0.076328 2.175661 4 6 0 1.170264 -0.058732 3.567190 5 6 0 -0.042628 -0.010490 4.260524 6 6 0 -1.243612 0.011673 3.550526 7 6 0 -1.232798 -0.008822 2.157679 8 1 0 -2.171614 -0.001962 1.611449 9 1 0 -2.191395 0.038218 4.080683 10 1 0 -0.049480 0.000494 5.346946 11 1 0 2.109044 -0.089144 4.113685 12 1 0 2.132275 -0.132656 1.652055 13 6 0 0.994992 0.528288 -0.798516 14 6 0 1.039590 0.474112 -2.180269 15 6 0 0.051515 -0.150545 -2.970617 16 1 0 -0.972643 -0.096930 -2.608855 17 6 0 0.168317 -0.268804 -4.433452 18 6 0 1.415668 -0.360803 -5.079847 19 6 0 1.494113 -0.452128 -6.466316 20 6 0 0.328506 -0.461324 -7.237951 21 6 0 -0.915641 -0.386729 -6.610668 22 6 0 -0.994584 -0.298192 -5.222687 23 1 0 -1.966602 -0.251000 -4.740252 24 1 0 -1.827253 -0.404124 -7.201198 25 1 0 0.391648 -0.535365 -8.320084 26 1 0 2.466052 -0.522820 -6.947175 27 1 0 2.330628 -0.373604 -4.493310 28 6 0 0.162796 -2.187234 -2.117500 29 6 0 0.117342 -2.132020 -0.709261 30 6 0 -1.230378 -2.593134 -0.300628 31 8 0 -1.690281 -2.803060 0.789796 32 8 0 -2.000522 -2.754100 -1.459164 33 6 0 -1.156977 -2.682297 -2.574741 34 8 0 -1.546244 -2.978028 -3.672748 35 1 0 0.954659 -2.311952 -0.049748 36 1 0 1.040382 -2.416085 -2.705634 37 1 0 1.945058 0.822840 -2.671038 38 1 0 1.867859 0.916618 -0.279247 39 1 0 -1.042097 -0.012561 -0.457034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472248 0.000000 3 C 2.520709 1.407897 0.000000 4 C 3.793672 2.433902 1.391686 0.000000 5 C 4.287592 2.815660 2.418561 1.397908 0.000000 6 C 3.773744 2.434983 2.789101 2.414960 1.395332 7 C 2.487557 1.405737 2.415292 2.786382 2.416292 8 H 2.685981 2.156924 3.401048 3.872505 3.398567 9 H 4.635934 3.414825 3.875376 3.402033 2.156831 10 H 5.374065 3.902159 3.402679 2.158429 1.086499 11 H 4.667075 3.415101 2.148597 1.086687 2.158110 12 H 2.750037 2.165676 1.086895 2.144452 3.398417 13 C 1.411077 2.527424 3.040735 4.408481 5.192381 14 C 2.463531 3.812021 4.392863 5.773585 6.549035 15 C 2.947413 4.417727 5.269394 6.633472 7.233110 16 H 2.744654 4.164452 5.247121 6.537358 6.932588 17 C 4.417727 5.886109 6.689090 8.065872 8.700370 18 C 5.269394 6.689090 7.264858 8.655791 9.460015 19 C 6.633472 8.065872 8.655791 10.046436 10.845354 20 C 7.233110 8.700370 9.460015 10.845354 11.513293 21 C 6.650487 8.112713 9.038465 10.394584 10.912677 22 C 5.288569 6.743420 7.714924 9.055708 9.535213 23 H 5.095067 6.487473 7.600711 8.882032 9.207252 24 H 7.401831 8.840418 9.853194 11.183139 11.606503 25 H 8.319548 9.786529 10.535427 11.922278 12.599039 26 H 7.377299 8.766541 9.223644 10.604071 11.496455 27 H 5.069416 6.396019 6.773779 8.149678 9.077104 28 C 3.007376 4.164585 4.891307 6.153147 6.742374 29 C 2.210949 3.007330 3.698789 4.867771 5.406037 30 C 2.833186 3.322072 4.275909 5.210210 5.374468 31 O 3.322723 3.295192 4.195560 4.840245 4.749648 32 O 3.643329 4.441503 5.523366 6.525574 6.638943 33 C 3.839054 4.943591 5.901339 7.072656 7.423017 34 O 4.920406 6.095832 7.075610 8.265495 8.602555 35 H 2.486111 2.890790 3.162579 4.266816 4.986958 36 H 3.744173 4.899964 5.414925 6.702410 7.448970 37 H 3.417808 4.642314 4.988190 6.347674 7.258918 38 H 2.150054 2.730311 2.735622 4.029023 5.011887 39 H 1.087495 2.158815 3.446659 4.592500 4.822271 6 7 8 9 10 6 C 0.000000 7 C 1.393040 0.000000 8 H 2.149743 1.086181 0.000000 9 H 1.086308 2.149201 2.469640 0.000000 10 H 2.157128 3.401729 4.296208 2.488503 0.000000 11 H 3.401119 3.873025 4.959115 4.302451 2.487608 12 H 3.875776 3.405101 4.306065 4.962012 4.293019 13 C 4.918578 3.740404 4.014535 5.848061 6.255893 14 C 6.186184 4.920850 4.991554 7.058951 7.620326 15 C 6.650487 5.288569 5.095067 7.401831 8.319548 16 H 6.166295 4.774441 4.388339 6.800995 8.009775 17 C 8.112713 6.743420 6.487473 8.840418 9.786529 18 C 9.038465 7.714924 7.600711 9.853194 10.535427 19 C 10.394584 9.055708 8.882032 11.183139 11.922278 20 C 10.912677 9.535213 9.207252 11.606503 12.599039 21 C 10.174289 8.782215 8.326387 10.775579 11.995195 22 C 8.782215 7.389877 6.941078 9.386065 10.616006 23 H 8.326387 6.941078 6.359886 8.828537 10.270841 24 H 10.775579 9.386065 8.828537 11.296420 12.679910 25 H 11.995195 10.616006 10.270841 12.679910 13.684643 26 H 11.146705 9.840938 9.748297 11.984166 12.559745 27 H 8.810615 7.554252 7.594497 9.702147 10.130919 28 C 6.240169 4.997031 4.912225 6.993735 7.781336 29 C 4.959173 3.814471 3.893862 5.743149 6.422857 30 C 4.649363 3.566784 3.355016 5.200331 6.325861 31 O 3.967854 3.144545 2.958538 4.376518 5.596406 32 O 5.772296 4.605160 4.127008 6.206719 7.597203 33 C 6.692076 5.435901 5.073251 7.264014 8.436650 34 O 7.823400 6.550444 6.096786 8.344438 9.615965 35 H 4.815973 3.868089 4.227199 5.699246 5.956510 36 H 7.088736 5.883373 5.897637 7.907091 8.477718 37 H 7.038002 5.840115 5.997248 7.956860 8.303163 38 H 5.016706 4.050817 4.553665 6.021472 6.014110 39 H 4.012697 2.621661 2.356808 4.681275 5.888264 11 12 13 14 15 11 H 0.000000 12 H 2.462125 0.000000 13 C 5.074649 2.781287 0.000000 14 C 6.408967 4.030985 1.383534 0.000000 15 C 7.377299 5.069416 2.463531 1.411077 0.000000 16 H 7.395229 5.272300 2.745872 2.135148 1.087495 17 C 8.766541 6.396019 3.812021 2.527424 1.472248 18 C 9.223644 6.773779 4.392863 3.040735 2.520709 19 C 10.604071 8.149678 5.773585 4.408481 3.793672 20 C 11.496455 9.077104 6.549035 5.192381 4.287592 21 C 11.146705 8.810615 6.186184 4.918578 3.773744 22 C 9.840938 7.554252 4.920850 3.740404 2.487557 23 H 9.748297 7.594497 4.991554 4.014535 2.685981 24 H 11.984166 9.702147 7.058951 5.848061 4.635934 25 H 12.559745 10.130919 7.620326 6.255893 5.374065 26 H 11.075115 8.614545 6.408967 5.074649 4.667075 27 H 8.614545 6.153285 4.030985 2.781287 2.750037 28 C 6.856934 4.723313 3.131506 2.802762 2.210949 29 C 5.603661 3.692319 2.802762 3.131506 3.007376 30 C 6.075184 4.601561 3.865674 4.253681 3.839054 31 O 5.731356 4.741992 4.564133 5.197436 4.920406 32 O 7.419377 5.799281 4.492619 4.492619 3.643329 33 C 7.882029 5.931750 4.253681 3.865674 2.833186 34 O 9.073881 7.069737 5.197436 4.564133 3.322723 35 H 4.858771 3.005369 2.937558 3.508346 3.744173 36 H 7.284216 5.039418 3.508346 2.937558 2.486111 37 H 6.847706 4.431383 2.120313 1.087354 2.150054 38 H 4.513046 2.213779 1.087354 2.120313 3.417808 39 H 5.552209 3.813046 2.135148 2.745872 2.744654 16 17 18 19 20 16 H 0.000000 17 C 2.158815 0.000000 18 C 3.446659 1.407897 0.000000 19 C 4.592500 2.433902 1.391686 0.000000 20 C 4.822271 2.815660 2.418561 1.397908 0.000000 21 C 4.012697 2.434983 2.789101 2.414960 1.395332 22 C 2.621661 1.405737 2.415292 2.786382 2.416292 23 H 2.356808 2.156924 3.401048 3.872505 3.398567 24 H 4.681275 3.414825 3.875376 3.402033 2.156831 25 H 5.888264 3.902159 3.402679 2.158429 1.086499 26 H 5.552209 3.415101 2.148597 1.086687 2.158110 27 H 3.813046 2.165676 1.086895 2.144452 3.398417 28 C 2.428996 3.007330 3.698789 4.867771 5.406037 29 C 2.989668 4.164585 4.891307 6.153147 6.742374 30 C 3.409600 4.943591 5.901339 7.072656 7.423017 31 O 4.403291 6.095832 7.075610 8.265495 8.602555 32 O 3.072275 4.441503 5.523366 6.525574 6.638943 33 C 2.592155 3.322072 4.275909 5.210210 5.374468 34 O 3.124358 3.295192 4.195560 4.840245 4.749648 35 H 3.894849 4.899964 5.414925 6.702410 7.448970 36 H 3.072477 2.890790 3.162579 4.266816 4.986958 37 H 3.059874 2.730311 2.735622 4.029023 5.011887 38 H 3.810880 4.642314 4.988190 6.347674 7.258918 39 H 2.154594 4.164452 5.247121 6.537358 6.932588 21 22 23 24 25 21 C 0.000000 22 C 1.393040 0.000000 23 H 2.149743 1.086181 0.000000 24 H 1.086308 2.149201 2.469640 0.000000 25 H 2.157128 3.401729 4.296208 2.488503 0.000000 26 H 3.401119 3.873025 4.959115 4.302451 2.487608 27 H 3.875776 3.405101 4.306065 4.962012 4.293019 28 C 4.959173 3.814471 3.893862 5.743149 6.422857 29 C 6.240169 4.997031 4.912225 6.993735 7.781336 30 C 6.692076 5.435901 5.073251 7.264014 8.436650 31 O 7.823400 6.550444 6.096786 8.344438 9.615965 32 O 5.772296 4.605160 4.127008 6.206719 7.597203 33 C 4.649363 3.566784 3.355016 5.200331 6.325861 34 O 3.967854 3.144545 2.958538 4.376518 5.596406 35 H 7.088736 5.883373 5.897637 7.907091 8.477718 36 H 4.815973 3.868089 4.227199 5.699246 5.956510 37 H 5.016706 4.050817 4.553665 6.021472 6.014110 38 H 7.038002 5.840115 5.997248 7.956860 8.303163 39 H 6.166295 4.774441 4.388339 6.800995 8.009775 26 27 28 29 30 26 H 0.000000 27 H 2.462125 0.000000 28 C 5.603661 3.692319 0.000000 29 C 6.856934 4.723313 1.410055 0.000000 30 C 7.882029 5.931750 2.325234 1.481876 0.000000 31 O 9.073881 7.069737 3.502215 2.442329 1.201917 32 O 7.419377 5.799281 2.331242 2.331242 1.400442 33 C 6.075184 4.601561 1.481876 2.325234 2.277044 34 O 5.731356 4.741992 2.442329 3.502215 3.408682 35 H 7.284216 5.039418 2.217702 1.080940 2.217294 36 H 4.858771 3.005369 1.080940 2.217702 3.312364 37 H 4.513046 2.213779 3.541668 3.990027 5.231742 38 H 6.847706 4.431383 3.990027 3.541668 4.681654 39 H 7.395229 5.272300 2.989668 2.428996 2.592155 31 32 33 34 35 31 O 0.000000 32 O 2.270786 0.000000 33 C 3.408682 1.400442 0.000000 34 O 4.468295 2.270786 1.201917 0.000000 35 H 2.818107 3.303792 3.312364 4.452449 0.000000 36 H 4.452449 3.303792 2.217294 2.818107 2.659309 37 H 6.191948 5.461753 4.681654 5.257301 4.204638 38 H 5.257301 5.461753 5.231742 6.191948 3.363074 39 H 3.124358 3.072275 3.409600 4.403291 3.072477 36 37 38 39 36 H 0.000000 37 H 3.363074 0.000000 38 H 4.204638 2.394874 0.000000 39 H 3.894849 3.810880 3.059874 0.000000 Stoichiometry C20H16O3 Framework group CS[SG(O),X(C20H16O2)] Deg. of freedom 56 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.699309 0.407734 -1.473707 2 6 0 -0.703266 0.315460 -2.943054 3 6 0 -1.501535 -0.617119 -3.632429 4 6 0 -1.498043 -0.666950 -5.023218 5 6 0 -0.691608 0.208202 -5.756647 6 6 0 0.116927 1.127435 -5.087144 7 6 0 0.115805 1.175627 -3.694938 8 1 0 0.755467 1.886543 -3.179943 9 1 0 0.755095 1.804201 -5.648210 10 1 0 -0.688206 0.166022 -6.842322 11 1 0 -2.120637 -1.394082 -5.537557 12 1 0 -2.120188 -1.316913 -3.076642 13 6 0 -1.828453 0.084094 -0.691767 14 6 0 -1.828453 0.084094 0.691767 15 6 0 -0.699309 0.407734 1.473707 16 1 0 -0.029043 1.166845 1.077297 17 6 0 -0.703266 0.315460 2.943054 18 6 0 -1.501535 -0.617119 3.632429 19 6 0 -1.498043 -0.666950 5.023218 20 6 0 -0.691608 0.208202 5.756647 21 6 0 0.116927 1.127435 5.087144 22 6 0 0.115805 1.175627 3.694938 23 1 0 0.755467 1.886543 3.179943 24 1 0 0.755095 1.804201 5.648210 25 1 0 -0.688206 0.166022 6.842322 26 1 0 -2.120637 -1.394082 5.537557 27 1 0 -2.120188 -1.316913 3.076642 28 6 0 0.702852 -1.119149 0.705027 29 6 0 0.702852 -1.119149 -0.705027 30 6 0 1.969183 -0.483189 -1.138522 31 8 0 2.445150 -0.350283 -2.234148 32 8 0 2.610139 0.020973 0.000000 33 6 0 1.969183 -0.483189 1.138522 34 8 0 2.445150 -0.350283 2.234148 35 1 0 0.259170 -1.881657 -1.329655 36 1 0 0.259170 -1.881657 1.329655 37 1 0 -2.708726 -0.305465 1.197437 38 1 0 -2.708726 -0.305465 -1.197437 39 1 0 -0.029043 1.166845 -1.077297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6111714 0.1415375 0.1240245 Standard basis: 6-31G(d) (6D, 7F) There are 192 symmetry adapted cartesian basis functions of A' symmetry. There are 185 symmetry adapted cartesian basis functions of A" symmetry. There are 192 symmetry adapted basis functions of A' symmetry. There are 185 symmetry adapted basis functions of A" symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1784.7665125499 Hartrees. NAtoms= 39 NActive= 39 NUniq= 20 SFac= 3.80D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 3.23D-04 NBF= 192 185 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 192 185 Initial guess from the checkpoint file: "/scratch/webmo-13362/246451/Gau-16931.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') (A') (A') (A') (A") (A") (A') (A") (A') (A') (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') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (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. SCF Done: E(RB3LYP) = -997.373941442 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 377 NBasis= 377 NAE= 80 NBE= 80 NFC= 0 NFV= 0 NROrb= 377 NOA= 80 NOB= 80 NVA= 297 NVB= 297 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 40 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 63. 63 vectors produced by pass 0 Test12= 3.77D-14 1.59D-09 XBig12= 6.76D+02 1.95D+01. AX will form 12 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 3.77D-14 1.59D-09 XBig12= 1.32D+02 3.66D+00. 63 vectors produced by pass 2 Test12= 3.77D-14 1.59D-09 XBig12= 6.09D+00 2.81D-01. 63 vectors produced by pass 3 Test12= 3.77D-14 1.59D-09 XBig12= 3.10D-01 4.34D-02. 63 vectors produced by pass 4 Test12= 3.77D-14 1.59D-09 XBig12= 3.62D-03 6.11D-03. 63 vectors produced by pass 5 Test12= 3.77D-14 1.59D-09 XBig12= 1.63D-05 3.34D-04. 41 vectors produced by pass 6 Test12= 3.77D-14 1.59D-09 XBig12= 6.18D-08 2.89D-05. 7 vectors produced by pass 7 Test12= 3.77D-14 1.59D-09 XBig12= 1.66D-10 1.40D-06. 3 vectors produced by pass 8 Test12= 3.77D-14 1.59D-09 XBig12= 5.12D-13 8.27D-08. 2 vectors produced by pass 9 Test12= 3.77D-14 1.59D-09 XBig12= 2.00D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.68D-15 Solved reduced A of dimension 431 with 63 vectors. Isotropic polarizability for W= 0.000000 249.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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') (A') (A') (A') (A") (A") (A') (A") (A') (A') (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') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (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 -- -19.19884 -19.14575 -19.14575 -10.32165 -10.32163 Alpha occ. eigenvalues -- -10.23099 -10.23098 -10.22240 -10.22190 -10.21089 Alpha occ. eigenvalues -- -10.21028 -10.20910 -10.20910 -10.20073 -10.20073 Alpha occ. eigenvalues -- -10.19901 -10.19901 -10.19846 -10.19846 -10.19834 Alpha occ. eigenvalues -- -10.19834 -10.19615 -10.19615 -1.11990 -1.05608 Alpha occ. eigenvalues -- -1.01703 -0.87195 -0.86586 -0.84026 -0.80813 Alpha occ. eigenvalues -- -0.79336 -0.75967 -0.75284 -0.75233 -0.71271 Alpha occ. eigenvalues -- -0.68038 -0.66402 -0.62089 -0.61463 -0.61136 Alpha occ. eigenvalues -- -0.60184 -0.59172 -0.56699 -0.54684 -0.53572 Alpha occ. eigenvalues -- -0.51638 -0.49780 -0.48543 -0.48106 -0.47240 Alpha occ. eigenvalues -- -0.46931 -0.45798 -0.45488 -0.44835 -0.43628 Alpha occ. eigenvalues -- -0.42984 -0.42941 -0.42593 -0.42317 -0.42281 Alpha occ. eigenvalues -- -0.40388 -0.40003 -0.38632 -0.38506 -0.38035 Alpha occ. eigenvalues -- -0.37317 -0.35834 -0.35600 -0.35355 -0.34975 Alpha occ. eigenvalues -- -0.34453 -0.31472 -0.29800 -0.29469 -0.27044 Alpha occ. eigenvalues -- -0.25994 -0.25880 -0.25708 -0.25662 -0.22001 Alpha virt. eigenvalues -- -0.07323 -0.06899 -0.01219 -0.00758 -0.00683 Alpha virt. eigenvalues -- 0.01996 0.03544 0.05233 0.08004 0.08725 Alpha virt. eigenvalues -- 0.08890 0.10267 0.11076 0.11993 0.12417 Alpha virt. eigenvalues -- 0.14214 0.14758 0.15367 0.16034 0.16210 Alpha virt. eigenvalues -- 0.16260 0.17187 0.17318 0.18330 0.18392 Alpha virt. eigenvalues -- 0.19459 0.20254 0.21922 0.22577 0.23907 Alpha virt. eigenvalues -- 0.25389 0.25822 0.26418 0.28635 0.29718 Alpha virt. eigenvalues -- 0.29942 0.31620 0.31939 0.32112 0.33419 Alpha virt. eigenvalues -- 0.33713 0.35867 0.36169 0.38676 0.39756 Alpha virt. eigenvalues -- 0.41983 0.43398 0.43507 0.47621 0.49089 Alpha virt. eigenvalues -- 0.50679 0.50802 0.51678 0.51917 0.52602 Alpha virt. eigenvalues -- 0.52731 0.53913 0.54077 0.54338 0.55278 Alpha virt. eigenvalues -- 0.55282 0.56553 0.56796 0.56939 0.57794 Alpha virt. eigenvalues -- 0.58638 0.58792 0.58870 0.59336 0.59765 Alpha virt. eigenvalues -- 0.60010 0.60529 0.60645 0.61002 0.61113 Alpha virt. eigenvalues -- 0.61447 0.61934 0.62624 0.63833 0.64845 Alpha virt. eigenvalues -- 0.65121 0.65608 0.65748 0.67538 0.69620 Alpha virt. eigenvalues -- 0.70455 0.72218 0.72446 0.74789 0.76979 Alpha virt. eigenvalues -- 0.79693 0.80590 0.80849 0.81478 0.81766 Alpha virt. eigenvalues -- 0.82858 0.83062 0.83413 0.83421 0.84025 Alpha virt. eigenvalues -- 0.84092 0.84746 0.84901 0.85605 0.85635 Alpha virt. eigenvalues -- 0.86486 0.88630 0.89699 0.90775 0.90820 Alpha virt. eigenvalues -- 0.91070 0.91392 0.92819 0.93229 0.93660 Alpha virt. eigenvalues -- 0.94989 0.96138 0.97579 0.98386 0.98639 Alpha virt. eigenvalues -- 0.99687 1.00518 1.01280 1.01905 1.04804 Alpha virt. eigenvalues -- 1.05405 1.06138 1.07834 1.08966 1.11024 Alpha virt. eigenvalues -- 1.12132 1.12558 1.13531 1.13844 1.14603 Alpha virt. eigenvalues -- 1.15255 1.16041 1.16592 1.18992 1.22628 Alpha virt. eigenvalues -- 1.23072 1.24779 1.25151 1.26200 1.26854 Alpha virt. eigenvalues -- 1.27512 1.29680 1.32129 1.36054 1.36227 Alpha virt. eigenvalues -- 1.37590 1.39096 1.41254 1.42658 1.42932 Alpha virt. eigenvalues -- 1.43202 1.45448 1.45538 1.47247 1.47318 Alpha virt. eigenvalues -- 1.47872 1.47894 1.48124 1.49371 1.49841 Alpha virt. eigenvalues -- 1.50519 1.50552 1.51111 1.52497 1.57133 Alpha virt. eigenvalues -- 1.63111 1.64419 1.68864 1.70063 1.71799 Alpha virt. eigenvalues -- 1.73276 1.76887 1.77372 1.77941 1.78888 Alpha virt. eigenvalues -- 1.79129 1.79513 1.80434 1.81218 1.81662 Alpha virt. eigenvalues -- 1.82867 1.83778 1.86009 1.87688 1.88695 Alpha virt. eigenvalues -- 1.88978 1.89755 1.91101 1.91129 1.93514 Alpha virt. eigenvalues -- 1.94259 1.95078 1.96595 1.97284 1.97466 Alpha virt. eigenvalues -- 2.00699 2.01782 2.03558 2.03814 2.04990 Alpha virt. eigenvalues -- 2.06695 2.07284 2.07302 2.10215 2.11359 Alpha virt. eigenvalues -- 2.12473 2.12714 2.13527 2.14698 2.14827 Alpha virt. eigenvalues -- 2.15211 2.16321 2.16910 2.20311 2.21202 Alpha virt. eigenvalues -- 2.23115 2.23486 2.28729 2.28876 2.29469 Alpha virt. eigenvalues -- 2.29774 2.30137 2.30581 2.32338 2.35108 Alpha virt. eigenvalues -- 2.36047 2.38132 2.40171 2.41155 2.44710 Alpha virt. eigenvalues -- 2.48186 2.48717 2.53472 2.55206 2.55719 Alpha virt. eigenvalues -- 2.58052 2.58403 2.58654 2.60843 2.64451 Alpha virt. eigenvalues -- 2.65092 2.65176 2.66247 2.66692 2.67853 Alpha virt. eigenvalues -- 2.71028 2.71179 2.72473 2.72878 2.74841 Alpha virt. eigenvalues -- 2.75003 2.75406 2.76728 2.78031 2.82588 Alpha virt. eigenvalues -- 2.83677 2.90141 2.90813 2.91638 2.97477 Alpha virt. eigenvalues -- 3.00423 3.03230 3.09340 3.11542 3.14792 Alpha virt. eigenvalues -- 3.15561 3.23605 3.40575 3.41790 4.05944 Alpha virt. eigenvalues -- 4.08405 4.08438 4.11456 4.11650 4.12431 Alpha virt. eigenvalues -- 4.13551 4.14756 4.15324 4.21599 4.29062 Alpha virt. eigenvalues -- 4.32087 4.33032 4.33957 4.34424 4.36456 Alpha virt. eigenvalues -- 4.45247 4.52664 4.53500 4.62439 4.70766 Alpha virt. eigenvalues -- 4.75526 4.91127 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196834 0.364881 -0.068175 0.006936 0.000485 0.006602 2 C 0.364881 4.619300 0.528595 -0.013529 -0.033419 -0.013354 3 C -0.068175 0.528595 5.011559 0.523447 -0.036599 -0.044748 4 C 0.006936 -0.013529 0.523447 4.863129 0.544844 -0.025547 5 C 0.000485 -0.033419 -0.036599 0.544844 4.851834 0.548111 6 C 0.006602 -0.013354 -0.044748 -0.025547 0.548111 4.859871 7 C -0.039527 0.516078 -0.053316 -0.044252 -0.035663 0.517793 8 H -0.010655 -0.043768 0.006030 0.000318 0.004732 -0.041558 9 H -0.000175 0.003458 0.000823 0.004500 -0.042707 0.358542 10 H 0.000005 0.000676 0.004817 -0.042874 0.359387 -0.042119 11 H -0.000194 0.003310 -0.039201 0.357840 -0.041844 0.004478 12 H -0.011324 -0.044235 0.350864 -0.043637 0.004791 0.000290 13 C 0.460507 -0.022461 -0.010565 0.000200 0.000009 -0.000226 14 C -0.029069 0.003943 0.000593 -0.000004 0.000000 0.000002 15 C -0.021851 0.000569 -0.000015 0.000000 0.000000 0.000000 16 H 0.004752 0.000159 0.000001 0.000000 0.000000 0.000000 17 C 0.000569 -0.000006 0.000000 0.000000 0.000000 0.000000 18 C -0.000015 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000015 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 28 C -0.017597 0.001707 0.000067 0.000000 0.000000 0.000000 29 C 0.115396 -0.016505 -0.003069 0.000061 0.000012 -0.000048 30 C -0.001542 -0.001654 -0.000372 -0.000014 0.000000 0.000009 31 O -0.001845 0.000107 -0.000107 0.000002 -0.000002 -0.000375 32 O -0.002172 0.000100 0.000000 0.000000 0.000000 0.000000 33 C -0.000146 -0.000016 0.000001 0.000000 0.000000 0.000000 34 O 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 35 H -0.011727 -0.001521 0.003588 -0.000033 -0.000005 -0.000016 36 H 0.000919 -0.000026 -0.000005 0.000000 0.000000 0.000000 37 H 0.005498 -0.000078 -0.000006 0.000000 0.000000 0.000000 38 H -0.059086 -0.007858 0.003180 0.000097 -0.000007 -0.000005 39 H 0.351346 -0.036043 0.005544 -0.000174 0.000004 0.000104 7 8 9 10 11 12 1 C -0.039527 -0.010655 -0.000175 0.000005 -0.000194 -0.011324 2 C 0.516078 -0.043768 0.003458 0.000676 0.003310 -0.044235 3 C -0.053316 0.006030 0.000823 0.004817 -0.039201 0.350864 4 C -0.044252 0.000318 0.004500 -0.042874 0.357840 -0.043637 5 C -0.035663 0.004732 -0.042707 0.359387 -0.041844 0.004791 6 C 0.517793 -0.041558 0.358542 -0.042119 0.004478 0.000290 7 C 4.970843 0.353767 -0.037087 0.004690 0.000857 0.006024 8 H 0.353767 0.585607 -0.005513 -0.000173 0.000016 -0.000166 9 H -0.037087 -0.005513 0.584214 -0.005399 -0.000182 0.000017 10 H 0.004690 -0.000173 -0.005399 0.590254 -0.005378 -0.000180 11 H 0.000857 0.000016 -0.000182 -0.005378 0.591345 -0.005533 12 H 0.006024 -0.000166 0.000017 -0.000180 -0.005533 0.606856 13 C 0.004832 0.000193 0.000002 0.000000 0.000003 0.004326 14 C -0.000254 -0.000004 0.000000 0.000000 0.000000 -0.000096 15 C 0.000015 0.000002 0.000000 0.000000 0.000000 0.000003 16 H -0.000007 0.000000 0.000000 0.000000 0.000000 0.000002 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C -0.000020 -0.000020 0.000000 0.000000 0.000000 -0.000033 29 C -0.001410 -0.000019 0.000000 0.000000 -0.000001 -0.000088 30 C 0.000979 0.000524 0.000000 0.000000 0.000000 0.000006 31 O 0.003589 0.001568 -0.000012 0.000000 0.000000 0.000000 32 O -0.000018 -0.000059 0.000000 0.000000 0.000000 0.000000 33 C 0.000010 0.000003 0.000000 0.000000 0.000000 0.000000 34 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H -0.000103 -0.000001 0.000000 0.000000 0.000000 0.000610 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 37 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000007 38 H 0.000260 0.000003 0.000000 0.000000 0.000007 0.004376 39 H -0.006534 0.007484 -0.000008 0.000000 0.000003 0.000025 13 14 15 16 17 18 1 C 0.460507 -0.029069 -0.021851 0.004752 0.000569 -0.000015 2 C -0.022461 0.003943 0.000569 0.000159 -0.000006 0.000000 3 C -0.010565 0.000593 -0.000015 0.000001 0.000000 0.000000 4 C 0.000200 -0.000004 0.000000 0.000000 0.000000 0.000000 5 C 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.000226 0.000002 0.000000 0.000000 0.000000 0.000000 7 C 0.004832 -0.000254 0.000015 -0.000007 0.000000 0.000000 8 H 0.000193 -0.000004 0.000002 0.000000 0.000000 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.004326 -0.000096 0.000003 0.000002 0.000000 0.000000 13 C 4.944433 0.512712 -0.029069 -0.009346 0.003943 0.000593 14 C 0.512712 4.944433 0.460507 -0.047956 -0.022461 -0.010565 15 C -0.029069 0.460507 5.196834 0.351346 0.364881 -0.068175 16 H -0.009346 -0.047956 0.351346 0.577078 -0.036043 0.005544 17 C 0.003943 -0.022461 0.364881 -0.036043 4.619300 0.528595 18 C 0.000593 -0.010565 -0.068175 0.005544 0.528595 5.011559 19 C -0.000004 0.000200 0.006936 -0.000174 -0.013529 0.523447 20 C 0.000000 0.000009 0.000485 0.000004 -0.033419 -0.036599 21 C 0.000002 -0.000226 0.006602 0.000104 -0.013354 -0.044748 22 C -0.000254 0.004832 -0.039527 -0.006534 0.516078 -0.053316 23 H -0.000004 0.000193 -0.010655 0.007484 -0.043768 0.006030 24 H 0.000000 0.000002 -0.000175 -0.000008 0.003458 0.000823 25 H 0.000000 0.000000 0.000005 0.000000 0.000676 0.004817 26 H 0.000000 0.000003 -0.000194 0.000003 0.003310 -0.039201 27 H -0.000096 0.004326 -0.011324 0.000025 -0.044235 0.350864 28 C -0.023001 -0.011655 0.115396 -0.020906 -0.016505 -0.003069 29 C -0.011655 -0.023001 -0.017597 -0.007029 0.001707 0.000067 30 C 0.001476 0.000359 -0.000146 0.001081 -0.000016 0.000001 31 O 0.000135 0.000002 0.000008 -0.000014 0.000000 0.000000 32 O -0.000051 -0.000051 -0.002172 0.002738 0.000100 0.000000 33 C 0.000359 0.001476 -0.001542 -0.003317 -0.001654 -0.000372 34 O 0.000002 0.000135 -0.001845 -0.000833 0.000107 -0.000107 35 H -0.006437 0.000118 0.000919 -0.000078 -0.000026 -0.000005 36 H 0.000118 -0.006437 -0.011727 0.002016 -0.001521 0.003588 37 H -0.037703 0.367867 -0.059086 0.004738 -0.007858 0.003180 38 H 0.367867 -0.037703 0.005498 -0.000044 -0.000078 -0.000006 39 H -0.047956 -0.009346 0.004752 0.005975 0.000159 0.000001 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000015 0.000002 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C -0.000004 0.000000 0.000002 -0.000254 -0.000004 0.000000 14 C 0.000200 0.000009 -0.000226 0.004832 0.000193 0.000002 15 C 0.006936 0.000485 0.006602 -0.039527 -0.010655 -0.000175 16 H -0.000174 0.000004 0.000104 -0.006534 0.007484 -0.000008 17 C -0.013529 -0.033419 -0.013354 0.516078 -0.043768 0.003458 18 C 0.523447 -0.036599 -0.044748 -0.053316 0.006030 0.000823 19 C 4.863129 0.544844 -0.025547 -0.044252 0.000318 0.004500 20 C 0.544844 4.851834 0.548111 -0.035663 0.004732 -0.042707 21 C -0.025547 0.548111 4.859871 0.517793 -0.041558 0.358542 22 C -0.044252 -0.035663 0.517793 4.970843 0.353767 -0.037087 23 H 0.000318 0.004732 -0.041558 0.353767 0.585607 -0.005513 24 H 0.004500 -0.042707 0.358542 -0.037087 -0.005513 0.584214 25 H -0.042874 0.359387 -0.042119 0.004690 -0.000173 -0.005399 26 H 0.357840 -0.041844 0.004478 0.000857 0.000016 -0.000182 27 H -0.043637 0.004791 0.000290 0.006024 -0.000166 0.000017 28 C 0.000061 0.000012 -0.000048 -0.001410 -0.000019 0.000000 29 C 0.000000 0.000000 0.000000 -0.000020 -0.000020 0.000000 30 C 0.000000 0.000000 0.000000 0.000010 0.000003 0.000000 31 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 O 0.000000 0.000000 0.000000 -0.000018 -0.000059 0.000000 33 C -0.000014 0.000000 0.000009 0.000979 0.000524 0.000000 34 O 0.000002 -0.000002 -0.000375 0.003589 0.001568 -0.000012 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000033 -0.000005 -0.000016 -0.000103 -0.000001 0.000000 37 H 0.000097 -0.000007 -0.000005 0.000260 0.000003 0.000000 38 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000007 0.000000 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000003 -0.017597 0.115396 -0.001542 2 C 0.000000 0.000000 0.000000 0.001707 -0.016505 -0.001654 3 C 0.000000 0.000000 0.000000 0.000067 -0.003069 -0.000372 4 C 0.000000 0.000000 0.000000 0.000000 0.000061 -0.000014 5 C 0.000000 0.000000 0.000000 0.000000 0.000012 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 -0.000048 0.000009 7 C 0.000000 0.000000 0.000000 -0.000020 -0.001410 0.000979 8 H 0.000000 0.000000 0.000000 -0.000020 -0.000019 0.000524 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.000000 12 H 0.000000 0.000000 0.000000 -0.000033 -0.000088 0.000006 13 C 0.000000 0.000000 -0.000096 -0.023001 -0.011655 0.001476 14 C 0.000000 0.000003 0.004326 -0.011655 -0.023001 0.000359 15 C 0.000005 -0.000194 -0.011324 0.115396 -0.017597 -0.000146 16 H 0.000000 0.000003 0.000025 -0.020906 -0.007029 0.001081 17 C 0.000676 0.003310 -0.044235 -0.016505 0.001707 -0.000016 18 C 0.004817 -0.039201 0.350864 -0.003069 0.000067 0.000001 19 C -0.042874 0.357840 -0.043637 0.000061 0.000000 0.000000 20 C 0.359387 -0.041844 0.004791 0.000012 0.000000 0.000000 21 C -0.042119 0.004478 0.000290 -0.000048 0.000000 0.000000 22 C 0.004690 0.000857 0.006024 -0.001410 -0.000020 0.000010 23 H -0.000173 0.000016 -0.000166 -0.000019 -0.000020 0.000003 24 H -0.005399 -0.000182 0.000017 0.000000 0.000000 0.000000 25 H 0.590254 -0.005378 -0.000180 0.000000 0.000000 0.000000 26 H -0.005378 0.591345 -0.005533 -0.000001 0.000000 0.000000 27 H -0.000180 -0.005533 0.606856 -0.000088 -0.000033 0.000000 28 C 0.000000 -0.000001 -0.000088 5.405482 0.345334 -0.034804 29 C 0.000000 0.000000 -0.000033 0.345334 5.405482 0.329931 30 C 0.000000 0.000000 0.000000 -0.034804 0.329931 4.332750 31 O 0.000000 0.000000 0.000000 0.003438 -0.073577 0.592222 32 O 0.000000 0.000000 0.000000 -0.099137 -0.099137 0.215798 33 C 0.000000 0.000000 0.000006 0.329931 -0.034804 -0.022873 34 O 0.000000 0.000000 0.000000 -0.073577 0.003438 0.000030 35 H 0.000000 0.000000 0.000001 -0.028844 0.360244 -0.028604 36 H 0.000000 0.000000 0.000610 0.360244 -0.028844 0.003989 37 H 0.000000 0.000007 0.004376 0.000911 -0.000136 0.000002 38 H 0.000000 0.000000 0.000007 -0.000136 0.000911 -0.000021 39 H 0.000000 0.000000 0.000002 -0.007029 -0.020906 -0.003317 31 32 33 34 35 36 1 C -0.001845 -0.002172 -0.000146 0.000008 -0.011727 0.000919 2 C 0.000107 0.000100 -0.000016 0.000000 -0.001521 -0.000026 3 C -0.000107 0.000000 0.000001 0.000000 0.003588 -0.000005 4 C 0.000002 0.000000 0.000000 0.000000 -0.000033 0.000000 5 C -0.000002 0.000000 0.000000 0.000000 -0.000005 0.000000 6 C -0.000375 0.000000 0.000000 0.000000 -0.000016 0.000000 7 C 0.003589 -0.000018 0.000010 0.000000 -0.000103 0.000000 8 H 0.001568 -0.000059 0.000003 0.000000 -0.000001 0.000000 9 H -0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000610 0.000001 13 C 0.000135 -0.000051 0.000359 0.000002 -0.006437 0.000118 14 C 0.000002 -0.000051 0.001476 0.000135 0.000118 -0.006437 15 C 0.000008 -0.002172 -0.001542 -0.001845 0.000919 -0.011727 16 H -0.000014 0.002738 -0.003317 -0.000833 -0.000078 0.002016 17 C 0.000000 0.000100 -0.001654 0.000107 -0.000026 -0.001521 18 C 0.000000 0.000000 -0.000372 -0.000107 -0.000005 0.003588 19 C 0.000000 0.000000 -0.000014 0.000002 0.000000 -0.000033 20 C 0.000000 0.000000 0.000000 -0.000002 0.000000 -0.000005 21 C 0.000000 0.000000 0.000009 -0.000375 0.000000 -0.000016 22 C 0.000000 -0.000018 0.000979 0.003589 0.000000 -0.000103 23 H 0.000000 -0.000059 0.000524 0.001568 0.000000 -0.000001 24 H 0.000000 0.000000 0.000000 -0.000012 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 0.000006 0.000000 0.000001 0.000610 28 C 0.003438 -0.099137 0.329931 -0.073577 -0.028844 0.360244 29 C -0.073577 -0.099137 -0.034804 0.003438 0.360244 -0.028844 30 C 0.592222 0.215798 -0.022873 0.000030 -0.028604 0.003989 31 O 7.989271 -0.064567 0.000030 -0.000028 0.000122 -0.000029 32 O -0.064567 8.360747 0.215798 -0.064567 0.002635 0.002635 33 C 0.000030 0.215798 4.332750 0.592222 0.003989 -0.028604 34 O -0.000028 -0.064567 0.592222 7.989271 -0.000029 0.000122 35 H 0.000122 0.002635 0.003989 -0.000029 0.524125 -0.003044 36 H -0.000029 0.002635 -0.028604 0.000122 -0.003044 0.524125 37 H 0.000000 0.000000 -0.000021 -0.000001 0.000011 0.000220 38 H -0.000001 0.000000 0.000002 0.000000 0.000220 0.000011 39 H -0.000833 0.002738 0.001081 -0.000014 0.002016 -0.000078 37 38 39 1 C 0.005498 -0.059086 0.351346 2 C -0.000078 -0.007858 -0.036043 3 C -0.000006 0.003180 0.005544 4 C 0.000000 0.000097 -0.000174 5 C 0.000000 -0.000007 0.000004 6 C 0.000000 -0.000005 0.000104 7 C 0.000001 0.000260 -0.006534 8 H 0.000000 0.000003 0.007484 9 H 0.000000 0.000000 -0.000008 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000007 0.000003 12 H 0.000007 0.004376 0.000025 13 C -0.037703 0.367867 -0.047956 14 C 0.367867 -0.037703 -0.009346 15 C -0.059086 0.005498 0.004752 16 H 0.004738 -0.000044 0.005975 17 C -0.007858 -0.000078 0.000159 18 C 0.003180 -0.000006 0.000001 19 C 0.000097 0.000000 0.000000 20 C -0.000007 0.000000 0.000000 21 C -0.000005 0.000000 0.000000 22 C 0.000260 0.000001 -0.000007 23 H 0.000003 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000007 0.000000 0.000000 27 H 0.004376 0.000007 0.000002 28 C 0.000911 -0.000136 -0.007029 29 C -0.000136 0.000911 -0.020906 30 C 0.000002 -0.000021 -0.003317 31 O 0.000000 -0.000001 -0.000833 32 O 0.000000 0.000000 0.002738 33 C -0.000021 0.000002 0.001081 34 O -0.000001 0.000000 -0.000014 35 H 0.000011 0.000220 0.002016 36 H 0.000220 0.000011 -0.000078 37 H 0.582318 -0.008110 -0.000044 38 H -0.008110 0.582318 0.004738 39 H -0.000044 0.004738 0.577078 Mulliken charges: 1 1 C -0.239658 2 C 0.191589 3 C -0.182931 4 C -0.131311 5 C -0.123964 6 C -0.127806 7 C -0.161547 8 H 0.141685 9 H 0.139528 10 H 0.136295 11 H 0.134474 12 H 0.127094 13 C -0.102885 14 C -0.102885 15 C -0.239658 16 H 0.169241 17 C 0.191589 18 C -0.182931 19 C -0.131311 20 C -0.123964 21 C -0.127806 22 C -0.161547 23 H 0.141685 24 H 0.139528 25 H 0.136295 26 H 0.134474 27 H 0.127094 28 C -0.224687 29 C -0.224687 30 C 0.614192 31 O -0.449105 32 O -0.471278 33 C 0.614192 34 O -0.449105 35 H 0.181876 36 H 0.181876 37 H 0.143557 38 H 0.143557 39 H 0.169241 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070417 2 C 0.191589 3 C -0.055836 4 C 0.003163 5 C 0.012331 6 C 0.011723 7 C -0.019862 13 C 0.040672 14 C 0.040672 15 C -0.070417 17 C 0.191589 18 C -0.055836 19 C 0.003163 20 C 0.012331 21 C 0.011723 22 C -0.019862 28 C -0.042812 29 C -0.042812 30 C 0.614192 31 O -0.449105 32 O -0.471278 33 C 0.614192 34 O -0.449105 APT charges: 1 1 C 0.301556 2 C -0.028981 3 C -0.027159 4 C -0.045187 5 C -0.033436 6 C 0.013552 7 C -0.052025 8 H 0.033452 9 H 0.013050 10 H 0.012496 11 H 0.007580 12 H 0.031895 13 C -0.094854 14 C -0.094854 15 C 0.301556 16 H -0.009512 17 C -0.028981 18 C -0.027159 19 C -0.045187 20 C -0.033436 21 C 0.013553 22 C -0.052025 23 H 0.033452 24 H 0.013050 25 H 0.012496 26 H 0.007580 27 H 0.031895 28 C -0.180097 29 C -0.180097 30 C 1.066446 31 O -0.670075 32 O -0.782354 33 C 1.066446 34 O -0.670076 35 H 0.023272 36 H 0.023272 37 H 0.029201 38 H 0.029201 39 H -0.009512 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.292044 2 C -0.028981 3 C 0.004736 4 C -0.037607 5 C -0.020940 6 C 0.026603 7 C -0.018573 13 C -0.065652 14 C -0.065652 15 C 0.292044 17 C -0.028981 18 C 0.004736 19 C -0.037607 20 C -0.020940 21 C 0.026603 22 C -0.018573 28 C -0.156825 29 C -0.156825 30 C 1.066446 31 O -0.670075 32 O -0.782354 33 C 1.066446 34 O -0.670076 Electronic spatial extent (au): = 8442.4911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3120 Y= -0.5952 Z= 0.0000 Tot= 5.3453 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.3271 YY= -124.5598 ZZ= -117.3410 XY= 8.0214 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9178 YY= 3.8495 ZZ= 11.0683 XY= 8.0214 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.5029 YYY= -5.4858 ZZZ= 0.0000 XYY= 17.2472 XXY= -15.8623 XXZ= 0.0000 XZZ= -31.0953 YZZ= 8.6347 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1832.7672 YYYY= -579.8793 ZZZZ= -7948.7606 XXXY= 24.9945 XXXZ= 0.0000 YYYX= 18.4177 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -372.2212 XXZZ= -1898.7898 YYZZ= -1582.5410 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 169.9598 N-N= 1.784766512550D+03 E-N=-5.887530765977D+03 KE= 9.880060061545D+02 Symmetry A' KE= 5.315755479635D+02 Symmetry A" KE= 4.564304581910D+02 Exact polarizability: 184.037 31.410 141.825 0.000 0.000 421.621 Approx polarizability: 340.778 61.594 257.391 0.000 0.000 617.374 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -468.4392 -6.3260 -0.0015 -0.0007 -0.0002 2.0020 Low frequencies --- 8.2906 28.9131 39.2199 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 20.6522678 12.3959514 48.8410085 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 -- -468.4392 28.8852 39.2190 Red. masses -- 9.1826 8.8117 4.8656 Frc consts -- 1.1872 0.0043 0.0044 IR Inten -- 0.3037 0.1669 0.0266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 0.26 -0.10 0.00 0.01 -0.03 -0.02 -0.12 0.02 2 6 -0.06 0.06 -0.02 -0.02 -0.01 -0.03 0.00 -0.03 0.01 3 6 -0.02 0.01 -0.02 0.04 -0.08 0.00 0.03 0.00 -0.06 4 6 0.01 -0.01 -0.01 0.02 -0.11 0.00 0.04 0.11 -0.07 5 6 0.00 0.00 -0.01 -0.06 -0.07 -0.03 0.01 0.20 0.01 6 6 0.01 0.00 -0.01 -0.11 0.00 -0.06 -0.02 0.17 0.08 7 6 0.00 0.01 -0.02 -0.09 0.03 -0.06 -0.03 0.05 0.09 8 1 -0.02 0.02 -0.01 -0.13 0.09 -0.09 -0.05 0.03 0.15 9 1 0.02 -0.02 -0.01 -0.17 0.04 -0.09 -0.04 0.23 0.14 10 1 0.01 -0.01 -0.01 -0.07 -0.09 -0.03 0.01 0.29 0.00 11 1 0.02 -0.02 -0.01 0.06 -0.17 0.03 0.06 0.14 -0.13 12 1 -0.02 0.02 -0.01 0.10 -0.11 0.03 0.05 -0.06 -0.12 13 6 0.02 0.03 -0.06 0.00 0.00 -0.03 -0.02 -0.19 0.00 14 6 0.02 0.03 0.06 0.00 0.00 -0.03 -0.02 -0.19 0.00 15 6 -0.27 0.26 0.10 0.00 -0.01 -0.03 -0.02 -0.12 -0.02 16 1 0.10 -0.15 -0.03 0.03 -0.05 -0.05 -0.06 -0.10 -0.06 17 6 -0.06 0.06 0.02 0.02 0.01 -0.03 0.00 -0.03 -0.01 18 6 -0.02 0.01 0.02 -0.04 0.08 0.00 0.03 0.00 0.06 19 6 0.01 -0.01 0.01 -0.02 0.11 0.00 0.04 0.11 0.07 20 6 0.00 0.00 0.01 0.06 0.07 -0.03 0.01 0.20 -0.01 21 6 0.01 0.00 0.01 0.11 0.00 -0.06 -0.02 0.17 -0.08 22 6 0.00 0.01 0.02 0.09 -0.03 -0.06 -0.03 0.05 -0.09 23 1 -0.02 0.02 0.01 0.13 -0.09 -0.09 -0.05 0.03 -0.15 24 1 0.02 -0.02 0.01 0.17 -0.04 -0.09 -0.04 0.23 -0.14 25 1 0.01 -0.01 0.01 0.07 0.09 -0.03 0.01 0.29 0.00 26 1 0.02 -0.02 0.01 -0.06 0.17 0.03 0.06 0.14 0.13 27 1 -0.02 0.02 0.01 -0.10 0.11 0.03 0.05 -0.06 0.12 28 6 0.27 -0.34 -0.11 -0.04 -0.08 -0.08 0.02 -0.08 0.00 29 6 0.27 -0.34 0.11 0.04 0.08 -0.08 0.02 -0.08 0.00 30 6 0.04 -0.03 0.01 0.05 0.18 0.08 0.00 -0.05 0.00 31 8 -0.01 0.02 0.00 0.08 0.38 0.11 0.00 -0.04 0.00 32 8 0.01 0.04 0.00 0.00 0.00 0.18 -0.01 -0.04 0.00 33 6 0.04 -0.03 -0.01 -0.05 -0.18 0.08 0.00 -0.05 0.00 34 8 -0.01 0.02 0.00 -0.08 -0.38 0.11 0.00 -0.04 0.00 35 1 -0.14 0.09 -0.11 0.12 0.12 -0.18 0.04 -0.10 0.00 36 1 -0.14 0.09 0.11 -0.12 -0.12 -0.18 0.04 -0.10 0.00 37 1 0.07 -0.22 -0.03 0.00 0.00 -0.03 0.01 -0.23 0.01 38 1 0.07 -0.22 0.03 0.00 0.00 -0.03 0.01 -0.23 -0.01 39 1 0.10 -0.15 0.03 -0.03 0.05 -0.05 -0.06 -0.10 0.06 4 5 6 A" A' A' Frequencies -- 47.4334 53.4461 63.4326 Red. masses -- 4.2528 5.3965 4.1500 Frc consts -- 0.0056 0.0091 0.0098 IR Inten -- 0.8101 0.4217 0.5849 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.10 0.02 0.01 0.03 0.06 0.00 2 6 0.04 -0.01 0.03 -0.03 0.03 0.02 0.02 0.04 0.00 3 6 0.16 -0.11 0.04 0.04 0.00 -0.03 0.13 -0.08 0.04 4 6 0.15 -0.11 0.04 0.18 -0.05 -0.03 0.11 -0.11 0.04 5 6 0.02 0.00 0.03 0.24 -0.06 0.02 -0.02 -0.01 0.01 6 6 -0.09 0.11 0.03 0.15 -0.02 0.07 -0.13 0.11 -0.02 7 6 -0.08 0.11 0.03 0.02 0.02 0.07 -0.10 0.13 -0.02 8 1 -0.17 0.19 0.02 -0.04 0.05 0.10 -0.18 0.21 -0.04 9 1 -0.19 0.20 0.02 0.19 -0.03 0.11 -0.23 0.19 -0.05 10 1 0.02 0.01 0.03 0.35 -0.10 0.02 -0.03 -0.03 0.01 11 1 0.25 -0.20 0.04 0.24 -0.08 -0.06 0.20 -0.20 0.06 12 1 0.26 -0.19 0.05 0.00 0.00 -0.07 0.23 -0.15 0.07 13 6 0.02 -0.01 0.01 -0.11 0.00 0.00 0.01 0.09 0.00 14 6 -0.02 0.01 0.01 -0.11 0.00 0.00 0.01 0.09 0.00 15 6 -0.04 0.02 0.03 -0.10 0.02 -0.01 0.03 0.06 0.00 16 1 -0.01 -0.01 0.04 -0.12 0.03 -0.04 0.05 0.04 0.00 17 6 -0.04 0.01 0.03 -0.03 0.03 -0.02 0.02 0.04 0.00 18 6 -0.16 0.11 0.04 0.04 0.00 0.03 0.13 -0.08 -0.04 19 6 -0.15 0.11 0.04 0.18 -0.05 0.03 0.11 -0.11 -0.04 20 6 -0.02 0.00 0.03 0.24 -0.06 -0.02 -0.02 -0.01 -0.01 21 6 0.09 -0.11 0.03 0.15 -0.02 -0.07 -0.13 0.11 0.02 22 6 0.08 -0.11 0.03 0.02 0.02 -0.07 -0.10 0.13 0.02 23 1 0.17 -0.19 0.02 -0.04 0.05 -0.10 -0.18 0.21 0.04 24 1 0.19 -0.20 0.02 0.19 -0.03 -0.11 -0.23 0.19 0.05 25 1 -0.02 -0.01 0.03 0.35 -0.10 -0.02 -0.03 -0.03 -0.01 26 1 -0.25 0.20 0.04 0.24 -0.08 0.06 0.20 -0.20 -0.06 27 1 -0.26 0.19 0.05 0.00 0.00 0.07 0.23 -0.15 -0.07 28 6 0.03 -0.01 -0.03 -0.10 0.02 0.00 -0.04 -0.01 0.00 29 6 -0.03 0.01 -0.03 -0.10 0.02 0.00 -0.04 -0.01 0.00 30 6 -0.02 -0.02 -0.06 -0.10 0.02 0.00 -0.01 -0.07 0.00 31 8 -0.05 -0.05 -0.08 -0.10 0.01 0.00 -0.02 -0.08 0.00 32 8 0.00 0.00 -0.09 -0.11 0.03 0.00 0.02 -0.11 0.00 33 6 0.02 0.02 -0.06 -0.10 0.02 0.00 -0.01 -0.07 0.00 34 8 0.05 0.05 -0.08 -0.10 0.01 0.00 -0.02 -0.08 0.00 35 1 -0.03 -0.01 -0.01 -0.11 0.02 0.00 -0.08 0.01 0.00 36 1 0.03 0.01 -0.01 -0.11 0.02 0.00 -0.08 0.01 0.00 37 1 -0.03 0.01 -0.01 -0.09 -0.03 0.01 0.01 0.12 0.01 38 1 0.03 -0.01 -0.01 -0.09 -0.03 -0.01 0.01 0.12 -0.01 39 1 0.01 0.01 0.04 -0.12 0.03 0.04 0.05 0.04 0.00 7 8 9 A" A" A" Frequencies -- 76.8550 125.8957 139.2879 Red. masses -- 6.3134 6.3252 6.7120 Frc consts -- 0.0220 0.0591 0.0767 IR Inten -- 0.1972 6.2126 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 -0.05 0.16 -0.14 0.07 0.02 0.14 0.02 2 6 0.06 -0.07 -0.05 0.14 -0.11 0.05 -0.01 0.15 0.02 3 6 0.05 -0.07 -0.05 0.06 -0.05 0.06 -0.01 0.10 0.10 4 6 -0.06 0.03 -0.05 -0.06 0.05 0.06 -0.01 -0.03 0.11 5 6 -0.16 0.12 -0.06 -0.09 0.07 0.05 -0.01 -0.10 0.03 6 6 -0.14 0.10 -0.06 0.03 -0.04 0.05 -0.02 -0.03 -0.05 7 6 -0.02 0.00 -0.05 0.14 -0.12 0.05 -0.02 0.10 -0.05 8 1 -0.02 0.00 -0.06 0.21 -0.18 0.05 -0.02 0.14 -0.11 9 1 -0.21 0.17 -0.06 0.03 -0.04 0.04 -0.02 -0.08 -0.11 10 1 -0.26 0.21 -0.06 -0.19 0.15 0.05 0.01 -0.21 0.04 11 1 -0.07 0.03 -0.05 -0.15 0.12 0.06 -0.01 -0.08 0.17 12 1 0.12 -0.13 -0.05 0.07 -0.05 0.07 0.00 0.13 0.16 13 6 0.03 -0.03 -0.07 0.07 -0.04 0.00 0.01 0.08 -0.01 14 6 -0.03 0.03 -0.07 -0.07 0.04 0.00 -0.01 -0.08 -0.01 15 6 -0.06 0.07 -0.05 -0.16 0.14 0.07 -0.02 -0.14 0.02 16 1 -0.06 0.07 -0.05 -0.08 0.05 0.05 -0.04 -0.12 0.05 17 6 -0.06 0.07 -0.05 -0.14 0.11 0.05 0.01 -0.15 0.02 18 6 -0.05 0.07 -0.05 -0.06 0.05 0.06 0.01 -0.10 0.10 19 6 0.06 -0.03 -0.05 0.06 -0.05 0.06 0.01 0.03 0.11 20 6 0.16 -0.12 -0.06 0.09 -0.07 0.05 0.01 0.10 0.03 21 6 0.14 -0.10 -0.06 -0.03 0.04 0.05 0.02 0.03 -0.05 22 6 0.02 0.00 -0.05 -0.14 0.12 0.05 0.02 -0.10 -0.05 23 1 0.02 0.00 -0.06 -0.21 0.18 0.05 0.02 -0.14 -0.11 24 1 0.21 -0.17 -0.06 -0.03 0.04 0.04 0.02 0.08 -0.11 25 1 0.26 -0.21 -0.06 0.19 -0.15 0.05 -0.01 0.21 0.04 26 1 0.07 -0.03 -0.05 0.15 -0.12 0.06 0.01 0.08 0.17 27 1 -0.12 0.13 -0.05 -0.07 0.05 0.07 0.00 -0.13 0.16 28 6 -0.03 0.04 0.09 0.03 -0.07 -0.16 -0.02 -0.05 -0.14 29 6 0.03 -0.04 0.09 -0.03 0.07 -0.16 0.02 0.05 -0.14 30 6 0.06 -0.07 0.12 0.05 0.05 -0.09 0.10 -0.02 -0.04 31 8 0.12 -0.15 0.13 0.09 0.05 -0.08 0.25 -0.14 0.01 32 8 0.00 0.00 0.12 0.00 0.00 -0.08 0.00 0.00 0.01 33 6 -0.06 0.07 0.12 -0.05 -0.05 -0.09 -0.10 0.02 -0.04 34 8 -0.12 0.15 0.13 -0.09 -0.05 -0.08 -0.25 0.14 0.01 35 1 0.07 -0.08 0.11 0.08 0.02 -0.18 0.02 0.10 -0.21 36 1 -0.07 0.08 0.11 -0.08 -0.02 -0.18 -0.02 -0.10 -0.21 37 1 -0.05 0.04 -0.09 -0.10 0.05 -0.05 -0.02 -0.14 -0.06 38 1 0.05 -0.04 -0.09 0.10 -0.05 -0.05 0.02 0.14 -0.06 39 1 0.06 -0.07 -0.05 0.08 -0.05 0.05 0.04 0.12 0.05 10 11 12 A' A" A' Frequencies -- 139.3419 165.6339 171.6777 Red. masses -- 7.4205 5.1348 15.4776 Frc consts -- 0.0849 0.0830 0.2688 IR Inten -- 1.2521 0.0604 3.4472 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.06 0.00 0.10 0.11 -0.01 0.04 -0.03 0.00 2 6 0.13 -0.06 0.00 0.14 0.08 -0.01 0.03 -0.02 0.00 3 6 0.10 -0.04 0.02 0.09 0.06 0.08 0.01 -0.01 0.00 4 6 0.01 0.01 0.02 -0.03 0.01 0.09 0.00 0.01 0.00 5 6 -0.06 0.05 0.00 -0.09 -0.03 -0.01 0.00 0.01 0.00 6 6 0.00 0.01 -0.02 0.00 -0.03 -0.10 0.02 -0.01 0.01 7 6 0.10 -0.04 -0.02 0.11 0.03 -0.10 0.03 -0.02 0.01 8 1 0.14 -0.07 -0.03 0.17 0.04 -0.18 0.05 -0.04 0.01 9 1 -0.03 0.03 -0.04 -0.03 -0.07 -0.18 0.03 -0.02 0.01 10 1 -0.15 0.11 0.00 -0.18 -0.05 0.00 -0.01 0.02 0.00 11 1 -0.03 0.03 0.04 -0.09 -0.01 0.17 -0.02 0.03 0.00 12 1 0.14 -0.06 0.04 0.14 0.08 0.16 0.01 0.00 0.00 13 6 0.11 0.09 0.00 0.05 0.08 -0.09 0.02 0.00 0.00 14 6 0.11 0.09 0.00 -0.05 -0.08 -0.09 0.02 0.00 0.00 15 6 0.15 -0.06 0.00 -0.10 -0.11 -0.01 0.04 -0.03 0.00 16 1 0.22 -0.12 0.00 -0.12 -0.07 0.04 0.04 -0.03 0.00 17 6 0.13 -0.06 0.00 -0.14 -0.08 -0.01 0.03 -0.02 0.00 18 6 0.10 -0.04 -0.02 -0.09 -0.06 0.08 0.01 -0.01 0.00 19 6 0.01 0.01 -0.02 0.03 -0.01 0.09 0.00 0.01 0.00 20 6 -0.06 0.05 0.00 0.09 0.03 -0.01 0.00 0.01 0.00 21 6 0.00 0.01 0.02 0.00 0.03 -0.10 0.02 -0.01 -0.01 22 6 0.10 -0.04 0.02 -0.11 -0.03 -0.10 0.03 -0.02 -0.01 23 1 0.14 -0.07 0.03 -0.17 -0.04 -0.18 0.05 -0.04 -0.01 24 1 -0.03 0.03 0.04 0.03 0.07 -0.18 0.03 -0.02 -0.01 25 1 -0.15 0.11 0.00 0.18 0.05 0.00 -0.01 0.02 0.00 26 1 -0.03 0.03 -0.04 0.09 0.01 0.17 -0.02 0.03 0.00 27 1 0.14 -0.06 -0.04 -0.14 -0.08 0.16 0.01 0.00 0.00 28 6 -0.02 -0.21 0.00 0.01 0.02 0.11 0.00 -0.04 0.00 29 6 -0.02 -0.21 0.00 -0.01 -0.02 0.11 0.00 -0.04 0.00 30 6 -0.14 0.00 0.00 -0.06 -0.01 0.03 0.00 -0.06 -0.03 31 8 -0.16 0.08 0.00 -0.16 0.04 0.00 -0.28 0.41 -0.10 32 8 -0.29 0.20 0.00 0.00 0.00 0.00 0.33 -0.56 0.00 33 6 -0.14 0.00 0.00 0.06 0.01 0.03 0.00 -0.06 0.03 34 8 -0.16 0.08 0.00 0.16 -0.04 0.00 -0.28 0.41 0.10 35 1 0.00 -0.20 -0.02 -0.08 0.00 0.13 -0.06 0.01 -0.02 36 1 0.00 -0.20 0.02 0.08 0.00 0.13 -0.06 0.01 0.02 37 1 0.06 0.20 0.00 -0.08 -0.14 -0.18 0.01 0.02 0.00 38 1 0.06 0.20 0.00 0.08 0.14 -0.18 0.01 0.02 0.00 39 1 0.22 -0.12 0.00 0.12 0.07 0.04 0.04 -0.03 0.00 13 14 15 A' A' A' Frequencies -- 177.2858 236.3383 277.8722 Red. masses -- 6.4038 4.3718 3.5629 Frc consts -- 0.1186 0.1439 0.1621 IR Inten -- 0.0384 0.1347 1.7017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.12 -0.07 -0.02 -0.01 -0.09 0.11 -0.01 2 6 0.02 0.03 0.16 -0.01 -0.13 0.00 0.07 0.01 0.00 3 6 0.00 0.01 0.21 0.03 -0.13 -0.05 0.13 -0.05 0.02 4 6 -0.04 0.00 0.22 0.02 -0.01 -0.06 0.01 -0.01 0.02 5 6 -0.04 -0.01 0.21 -0.04 0.09 0.00 -0.10 0.07 -0.01 6 6 0.00 -0.02 0.17 0.01 0.01 0.06 0.03 -0.03 -0.04 7 6 0.03 0.01 0.16 0.03 -0.12 0.06 0.12 -0.06 -0.03 8 1 0.05 0.00 0.16 0.03 -0.16 0.12 0.18 -0.08 -0.06 9 1 0.00 -0.04 0.14 0.00 0.06 0.11 0.02 -0.04 -0.06 10 1 -0.07 -0.02 0.21 -0.09 0.22 0.00 -0.24 0.16 -0.02 11 1 -0.05 0.00 0.24 0.03 0.02 -0.12 -0.02 0.00 0.05 12 1 0.02 0.02 0.25 0.04 -0.17 -0.09 0.18 -0.08 0.04 13 6 -0.06 -0.01 0.01 -0.13 0.21 -0.01 -0.02 -0.10 -0.01 14 6 -0.06 -0.01 -0.01 -0.13 0.21 0.01 -0.02 -0.10 0.01 15 6 -0.01 0.01 -0.12 -0.07 -0.02 0.01 -0.09 0.11 0.01 16 1 -0.02 -0.01 -0.18 0.00 -0.05 0.05 -0.17 0.16 -0.02 17 6 0.02 0.03 -0.16 -0.01 -0.13 0.00 0.07 0.01 0.00 18 6 0.00 0.01 -0.21 0.03 -0.13 0.05 0.13 -0.05 -0.02 19 6 -0.04 0.00 -0.22 0.02 -0.01 0.06 0.01 -0.01 -0.02 20 6 -0.04 -0.01 -0.21 -0.04 0.09 0.00 -0.10 0.07 0.01 21 6 0.00 -0.02 -0.17 0.01 0.01 -0.06 0.03 -0.03 0.04 22 6 0.03 0.01 -0.16 0.03 -0.12 -0.06 0.12 -0.06 0.03 23 1 0.05 0.00 -0.16 0.03 -0.16 -0.12 0.18 -0.08 0.06 24 1 0.00 -0.04 -0.14 0.00 0.06 -0.11 0.02 -0.04 0.06 25 1 -0.07 -0.02 -0.21 -0.09 0.22 0.00 -0.24 0.16 0.02 26 1 -0.05 0.00 -0.24 0.03 0.02 0.12 -0.02 0.00 -0.05 27 1 0.02 0.02 -0.25 0.04 -0.17 0.09 0.18 -0.08 -0.04 28 6 0.04 -0.04 -0.01 0.02 0.02 0.00 -0.05 0.10 -0.01 29 6 0.04 -0.04 0.01 0.02 0.02 0.00 -0.05 0.10 0.01 30 6 0.02 0.00 0.00 0.04 0.02 0.00 -0.03 0.03 0.00 31 8 0.02 0.01 0.00 0.06 0.02 0.01 -0.04 -0.04 -0.01 32 8 0.01 0.01 0.00 0.05 0.00 0.00 0.02 -0.02 0.00 33 6 0.02 0.00 0.00 0.04 0.02 0.00 -0.03 0.03 0.00 34 8 0.02 0.01 0.00 0.06 0.02 -0.01 -0.04 -0.04 0.01 35 1 0.02 -0.01 -0.01 0.02 0.03 0.00 -0.12 0.16 0.00 36 1 0.02 -0.01 0.01 0.02 0.03 0.00 -0.12 0.16 0.00 37 1 -0.05 0.02 0.04 -0.20 0.37 0.01 0.07 -0.34 -0.01 38 1 -0.05 0.02 -0.04 -0.20 0.37 -0.01 0.07 -0.34 0.01 39 1 -0.02 -0.01 0.18 0.00 -0.05 -0.05 -0.17 0.16 0.02 16 17 18 A" A' A" Frequencies -- 319.8470 387.4805 397.6703 Red. masses -- 4.5442 6.2886 6.5139 Frc consts -- 0.2739 0.5563 0.6069 IR Inten -- 7.4943 3.9177 1.9597 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.18 0.04 -0.08 -0.10 0.05 -0.03 -0.01 -0.10 2 6 0.02 0.01 0.00 0.06 0.09 0.00 0.00 0.00 -0.02 3 6 -0.09 0.11 -0.01 0.09 0.08 0.01 -0.04 0.00 0.05 4 6 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 -0.04 0.07 5 6 0.10 -0.11 -0.01 -0.03 -0.02 -0.06 0.00 0.00 0.11 6 6 -0.04 0.02 -0.02 0.00 -0.02 -0.10 -0.01 0.04 0.07 7 6 -0.10 0.10 -0.02 0.06 0.06 -0.08 0.03 0.01 0.05 8 1 -0.15 0.16 -0.04 0.10 0.09 -0.16 0.04 -0.02 0.10 9 1 -0.05 0.03 -0.03 0.00 -0.05 -0.15 -0.04 0.04 0.03 10 1 0.24 -0.25 -0.01 -0.08 -0.05 -0.06 0.01 -0.01 0.11 11 1 -0.06 0.04 0.02 -0.02 -0.02 0.09 0.04 -0.05 0.05 12 1 -0.16 0.16 -0.01 0.12 0.08 0.05 -0.03 0.03 0.10 13 6 0.10 -0.08 -0.02 -0.20 -0.03 -0.01 -0.01 -0.02 -0.13 14 6 -0.10 0.08 -0.02 -0.20 -0.03 0.01 0.01 0.02 -0.13 15 6 -0.19 0.18 0.04 -0.08 -0.10 -0.05 0.03 0.01 -0.10 16 1 -0.16 0.15 0.03 -0.11 -0.13 -0.18 -0.12 0.20 -0.01 17 6 -0.02 -0.01 0.00 0.06 0.09 0.00 0.00 0.00 -0.02 18 6 0.09 -0.11 -0.01 0.09 0.08 -0.01 0.04 0.00 0.05 19 6 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.04 0.07 20 6 -0.10 0.11 -0.01 -0.03 -0.02 0.06 0.00 0.00 0.11 21 6 0.04 -0.02 -0.02 0.00 -0.02 0.10 0.01 -0.04 0.07 22 6 0.10 -0.10 -0.02 0.06 0.06 0.08 -0.03 -0.01 0.05 23 1 0.15 -0.16 -0.04 0.10 0.09 0.16 -0.04 0.02 0.10 24 1 0.05 -0.03 -0.03 0.00 -0.05 0.15 0.04 -0.04 0.03 25 1 -0.24 0.25 -0.01 -0.08 -0.05 0.06 -0.01 0.01 0.11 26 1 0.06 -0.04 0.02 -0.02 -0.02 -0.09 -0.04 0.05 0.05 27 1 0.16 -0.16 -0.01 0.12 0.08 -0.05 0.03 -0.03 0.10 28 6 0.02 0.01 0.02 -0.06 -0.10 0.02 -0.20 0.30 0.02 29 6 -0.02 -0.01 0.02 -0.06 -0.10 -0.02 0.20 -0.30 0.02 30 6 0.01 0.00 0.02 -0.01 -0.06 0.00 0.09 -0.14 -0.06 31 8 -0.03 0.01 0.01 0.19 0.13 0.12 0.06 0.12 -0.05 32 8 0.00 0.00 0.00 -0.11 -0.10 0.00 0.00 0.00 -0.05 33 6 -0.01 0.00 0.02 -0.01 -0.06 0.00 -0.09 0.14 -0.06 34 8 0.03 -0.01 0.01 0.19 0.13 -0.12 -0.06 -0.12 -0.05 35 1 0.09 -0.11 0.06 -0.03 -0.15 0.01 0.11 -0.34 0.13 36 1 -0.09 0.11 0.06 -0.03 -0.15 -0.01 -0.11 0.34 0.13 37 1 -0.15 0.09 -0.09 -0.25 0.14 0.05 0.03 -0.02 -0.13 38 1 0.15 -0.09 -0.09 -0.25 0.14 -0.05 -0.03 0.02 -0.13 39 1 0.16 -0.15 0.03 -0.11 -0.13 0.18 0.12 -0.20 -0.01 19 20 21 A" A' A' Frequencies -- 416.2060 416.5459 421.6724 Red. masses -- 2.9863 3.0985 5.1111 Frc consts -- 0.3048 0.3168 0.5354 IR Inten -- 0.0089 0.6802 4.8007 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.01 -0.03 0.01 0.04 0.12 -0.05 2 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 -0.04 -0.01 3 6 -0.11 0.10 -0.01 0.12 -0.08 0.00 0.00 -0.11 0.00 4 6 0.11 -0.10 -0.01 -0.11 0.10 -0.01 -0.05 0.02 -0.01 5 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.03 0.04 6 6 -0.11 0.09 -0.01 0.10 -0.09 -0.01 0.06 -0.04 0.07 7 6 0.11 -0.11 0.00 -0.11 0.11 -0.02 -0.08 0.00 0.05 8 1 0.24 -0.23 0.00 -0.24 0.24 -0.03 -0.15 0.02 0.11 9 1 -0.23 0.21 -0.01 0.22 -0.20 -0.01 0.13 -0.08 0.10 10 1 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.01 0.07 0.04 11 1 0.22 -0.20 0.00 -0.22 0.20 0.00 -0.06 0.08 -0.07 12 1 -0.25 0.21 -0.03 0.25 -0.19 0.02 0.05 -0.17 -0.03 13 6 0.00 0.03 0.01 -0.04 0.01 0.00 0.16 0.00 0.01 14 6 0.00 -0.03 0.01 -0.04 0.01 0.00 0.16 0.00 -0.01 15 6 -0.02 0.00 0.01 -0.01 -0.03 -0.01 0.04 0.12 0.05 16 1 -0.04 0.01 0.00 -0.01 -0.04 -0.03 0.06 0.16 0.15 17 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 -0.04 0.01 18 6 0.11 -0.10 -0.01 0.12 -0.08 0.00 0.00 -0.11 0.00 19 6 -0.11 0.10 -0.01 -0.11 0.10 0.01 -0.05 0.02 0.01 20 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.03 -0.04 21 6 0.11 -0.09 -0.01 0.10 -0.09 0.01 0.06 -0.04 -0.07 22 6 -0.11 0.11 0.00 -0.11 0.11 0.02 -0.08 0.00 -0.05 23 1 -0.24 0.23 0.00 -0.24 0.24 0.03 -0.15 0.02 -0.11 24 1 0.23 -0.21 -0.01 0.22 -0.20 0.01 0.13 -0.08 -0.10 25 1 0.00 -0.01 -0.01 0.01 -0.02 0.01 0.01 0.07 -0.04 26 1 -0.22 0.20 0.00 -0.22 0.20 0.00 -0.06 0.08 0.07 27 1 0.25 -0.21 -0.03 0.25 -0.19 -0.02 0.05 -0.17 0.03 28 6 0.01 -0.02 0.00 0.03 0.00 0.00 -0.11 0.00 0.01 29 6 -0.01 0.02 0.00 0.03 0.00 0.00 -0.11 0.00 -0.01 30 6 0.00 0.01 0.00 0.02 0.01 0.00 -0.06 -0.04 0.01 31 8 0.00 0.00 0.00 -0.04 -0.03 -0.03 0.15 0.10 0.12 32 8 0.00 0.00 0.00 0.04 0.03 0.00 -0.14 -0.12 0.00 33 6 0.00 -0.01 0.00 0.02 0.01 0.00 -0.06 -0.04 -0.01 34 8 0.00 0.00 0.00 -0.04 -0.03 0.03 0.15 0.10 -0.12 35 1 -0.01 0.02 -0.01 0.06 -0.02 0.00 -0.22 0.06 0.00 36 1 0.01 -0.02 -0.01 0.06 -0.02 0.00 -0.22 0.06 0.00 37 1 0.00 -0.06 0.00 -0.06 0.08 0.02 0.24 -0.23 -0.04 38 1 0.00 0.06 0.00 -0.06 0.08 -0.02 0.24 -0.23 0.04 39 1 0.04 -0.01 0.00 -0.01 -0.04 0.03 0.06 0.16 -0.15 22 23 24 A" A" A' Frequencies -- 433.7707 466.8786 523.9451 Red. masses -- 3.6028 4.8005 3.2004 Frc consts -- 0.3994 0.6165 0.5176 IR Inten -- 0.5474 19.1157 9.7400 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 -0.05 0.08 0.00 0.13 -0.04 0.05 -0.01 2 6 -0.04 -0.08 -0.01 -0.04 0.01 0.06 0.17 -0.14 0.01 3 6 -0.07 -0.08 -0.01 0.04 -0.01 -0.05 0.02 -0.01 0.00 4 6 -0.03 0.01 -0.01 0.04 0.02 -0.07 -0.08 0.07 0.00 5 6 0.04 0.00 0.06 -0.01 0.02 -0.13 0.11 -0.10 0.01 6 6 0.00 0.01 0.08 0.00 -0.05 -0.06 -0.08 0.07 -0.01 7 6 -0.07 -0.03 0.06 -0.05 -0.04 -0.04 0.02 -0.01 0.00 8 1 -0.13 -0.03 0.13 -0.01 -0.03 -0.09 -0.13 0.13 -0.01 9 1 0.01 0.03 0.11 0.07 -0.05 0.01 -0.25 0.23 -0.02 10 1 0.10 0.01 0.06 -0.03 0.05 -0.13 0.15 -0.15 0.01 11 1 -0.03 0.05 -0.09 0.04 -0.01 -0.04 -0.26 0.23 0.00 12 1 -0.08 -0.09 -0.04 0.06 -0.08 -0.11 -0.15 0.13 -0.01 13 6 0.03 0.20 -0.12 0.04 0.17 0.20 -0.03 0.01 -0.01 14 6 -0.03 -0.20 -0.12 -0.04 -0.17 0.20 -0.03 0.01 0.01 15 6 -0.10 -0.07 -0.05 -0.08 0.00 0.13 -0.04 0.05 0.01 16 1 -0.20 -0.04 -0.15 -0.27 0.13 0.06 -0.06 0.06 0.00 17 6 0.04 0.08 -0.01 0.04 -0.01 0.06 0.17 -0.14 -0.01 18 6 0.07 0.08 -0.01 -0.04 0.01 -0.05 0.02 -0.01 0.00 19 6 0.03 -0.01 -0.01 -0.04 -0.02 -0.07 -0.08 0.07 0.00 20 6 -0.04 0.00 0.06 0.01 -0.02 -0.13 0.11 -0.10 -0.01 21 6 0.00 -0.01 0.08 0.00 0.05 -0.06 -0.08 0.07 0.01 22 6 0.07 0.03 0.06 0.05 0.04 -0.04 0.02 -0.01 0.00 23 1 0.13 0.03 0.13 0.01 0.03 -0.09 -0.13 0.13 0.01 24 1 -0.01 -0.03 0.11 -0.07 0.05 0.01 -0.25 0.23 0.02 25 1 -0.10 -0.01 0.06 0.03 -0.05 -0.13 0.15 -0.15 -0.01 26 1 0.03 -0.05 -0.09 -0.04 0.01 -0.04 -0.26 0.23 0.00 27 1 0.08 0.09 -0.04 -0.06 0.08 -0.11 -0.15 0.13 0.01 28 6 0.03 -0.05 0.00 -0.05 0.11 0.03 -0.01 0.01 -0.01 29 6 -0.03 0.05 0.00 0.05 -0.11 0.03 -0.01 0.01 0.01 30 6 -0.01 0.01 0.01 0.05 -0.07 -0.03 -0.02 0.01 0.01 31 8 -0.02 -0.02 0.01 0.04 0.06 -0.02 0.01 0.00 0.02 32 8 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 -0.01 0.00 33 6 0.01 -0.01 0.01 -0.05 0.07 -0.03 -0.02 0.01 -0.01 34 8 0.02 0.02 0.01 -0.04 -0.06 -0.02 0.01 0.00 -0.02 35 1 -0.03 0.07 -0.03 0.02 -0.17 0.11 -0.08 0.07 -0.01 36 1 0.03 -0.07 -0.03 -0.02 0.17 0.11 -0.08 0.07 0.01 37 1 -0.03 -0.39 -0.27 -0.01 -0.35 0.11 0.03 -0.15 -0.02 38 1 0.03 0.39 -0.27 0.01 0.35 0.11 0.03 -0.15 0.02 39 1 0.20 0.04 -0.15 0.27 -0.13 0.06 -0.06 0.06 0.00 25 26 27 A" A" A" Frequencies -- 531.9896 557.2352 602.7088 Red. masses -- 3.4602 3.1734 5.0707 Frc consts -- 0.5770 0.5806 1.0852 IR Inten -- 0.8734 3.5497 17.5111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.01 0.02 0.20 0.02 0.02 -0.01 -0.01 2 6 0.16 -0.12 0.01 0.03 -0.07 0.03 -0.02 0.02 -0.01 3 6 0.04 0.00 0.00 -0.01 -0.03 0.00 -0.02 0.01 0.00 4 6 -0.07 0.07 0.00 -0.01 0.04 -0.01 0.01 -0.02 0.00 5 6 0.09 -0.09 -0.01 0.05 -0.02 -0.03 -0.02 0.02 0.01 6 6 -0.07 0.06 -0.02 -0.03 0.02 0.00 0.02 -0.01 0.01 7 6 0.03 0.00 -0.01 -0.03 -0.06 0.00 -0.01 0.01 0.00 8 1 -0.10 0.14 -0.04 -0.09 0.00 0.00 0.01 -0.01 0.01 9 1 -0.24 0.20 -0.04 -0.09 0.12 0.05 0.05 -0.05 0.00 10 1 0.12 -0.14 -0.01 0.05 -0.02 -0.03 -0.02 0.02 0.01 11 1 -0.25 0.21 0.02 -0.09 0.12 -0.03 0.05 -0.05 -0.01 12 1 -0.10 0.14 0.01 -0.12 0.01 -0.07 0.01 -0.01 0.00 13 6 -0.12 0.08 0.03 0.14 -0.10 0.03 0.00 -0.02 -0.04 14 6 0.12 -0.08 0.03 -0.14 0.10 0.03 0.00 0.02 -0.04 15 6 0.09 0.01 0.01 -0.02 -0.20 0.02 -0.02 0.01 -0.01 16 1 0.08 0.04 0.05 0.07 -0.33 -0.06 0.03 -0.04 -0.01 17 6 -0.16 0.12 0.01 -0.03 0.07 0.03 0.02 -0.02 -0.01 18 6 -0.04 0.00 0.00 0.01 0.03 0.00 0.02 -0.01 0.00 19 6 0.07 -0.07 0.00 0.01 -0.04 -0.01 -0.01 0.02 0.00 20 6 -0.09 0.09 -0.01 -0.05 0.02 -0.03 0.02 -0.02 0.01 21 6 0.07 -0.06 -0.02 0.03 -0.02 0.00 -0.02 0.01 0.01 22 6 -0.03 0.00 -0.01 0.03 0.06 0.00 0.01 -0.01 0.00 23 1 0.10 -0.14 -0.04 0.09 0.00 0.00 -0.01 0.01 0.01 24 1 0.24 -0.20 -0.04 0.09 -0.12 0.05 -0.05 0.05 0.00 25 1 -0.12 0.14 -0.01 -0.05 0.02 -0.03 0.02 -0.02 0.01 26 1 0.25 -0.21 0.02 0.09 -0.12 -0.03 -0.05 0.05 -0.01 27 1 0.10 -0.14 0.01 0.12 -0.01 -0.07 -0.01 0.01 0.00 28 6 0.02 0.01 0.01 -0.04 0.02 0.04 0.22 0.00 0.13 29 6 -0.02 -0.01 0.01 0.04 -0.02 0.04 -0.22 0.00 0.13 30 6 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 -0.16 -0.08 -0.11 31 8 0.03 0.02 0.00 0.02 0.02 -0.02 0.17 0.09 0.07 32 8 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.14 33 6 0.01 0.01 -0.02 -0.01 0.01 -0.02 0.16 0.08 -0.11 34 8 -0.03 -0.02 0.00 -0.02 -0.02 -0.02 -0.17 -0.09 0.07 35 1 -0.06 0.00 0.04 -0.09 0.08 0.01 -0.43 -0.07 0.35 36 1 0.06 0.00 0.04 0.09 -0.08 0.01 0.43 0.07 0.35 37 1 0.20 -0.15 0.12 -0.29 0.33 -0.04 -0.02 0.05 -0.05 38 1 -0.20 0.15 0.12 0.29 -0.33 -0.04 0.02 -0.05 -0.05 39 1 -0.08 -0.04 0.05 -0.07 0.33 -0.06 -0.03 0.04 -0.01 28 29 30 A' A' A' Frequencies -- 607.2714 622.0093 633.6294 Red. masses -- 6.0827 9.7614 6.3948 Frc consts -- 1.3216 2.2251 1.5127 IR Inten -- 0.8825 4.5103 0.1242 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 0.21 0.04 0.00 0.09 0.01 0.02 0.01 2 6 -0.02 -0.02 0.19 -0.01 0.01 0.09 0.06 0.07 0.01 3 6 0.05 0.05 0.01 0.03 0.05 -0.01 0.10 0.10 -0.17 4 6 0.08 0.09 -0.03 0.04 0.03 -0.02 -0.11 -0.13 -0.18 5 6 0.01 0.01 -0.20 -0.01 0.00 -0.10 -0.06 -0.07 -0.01 6 6 -0.07 -0.08 -0.01 -0.04 -0.06 0.01 -0.12 -0.13 0.19 7 6 -0.12 -0.13 0.01 -0.05 -0.04 0.02 0.09 0.10 0.17 8 1 -0.09 -0.07 -0.10 -0.01 -0.03 -0.05 0.13 0.15 0.06 9 1 -0.01 0.01 0.17 0.02 -0.05 0.09 -0.16 -0.16 0.10 10 1 0.00 0.02 -0.20 0.01 0.01 -0.10 0.14 0.15 -0.02 11 1 0.03 0.06 0.08 0.04 -0.02 0.05 -0.15 -0.17 -0.07 12 1 -0.04 -0.02 -0.18 0.03 -0.01 -0.08 0.14 0.15 -0.08 13 6 -0.02 0.01 0.02 0.02 0.01 0.00 0.02 0.01 0.00 14 6 -0.02 0.01 -0.02 0.02 0.01 0.00 0.02 0.01 0.00 15 6 0.06 0.12 -0.21 0.04 0.00 -0.09 0.01 0.02 -0.01 16 1 -0.01 0.18 -0.19 0.08 -0.05 -0.11 0.01 0.01 -0.03 17 6 -0.02 -0.02 -0.19 -0.01 0.01 -0.09 0.06 0.07 -0.01 18 6 0.05 0.05 -0.01 0.03 0.05 0.01 0.10 0.10 0.17 19 6 0.08 0.09 0.03 0.04 0.03 0.02 -0.11 -0.13 0.18 20 6 0.01 0.01 0.20 -0.01 0.00 0.10 -0.06 -0.07 0.01 21 6 -0.07 -0.08 0.01 -0.04 -0.06 -0.01 -0.12 -0.13 -0.19 22 6 -0.12 -0.13 -0.01 -0.05 -0.04 -0.02 0.09 0.10 -0.17 23 1 -0.09 -0.07 0.10 -0.01 -0.03 0.05 0.13 0.15 -0.06 24 1 -0.01 0.01 -0.17 0.02 -0.05 -0.09 -0.16 -0.16 -0.10 25 1 0.00 0.02 0.20 0.01 0.01 0.10 0.14 0.15 0.02 26 1 0.03 0.06 -0.08 0.04 -0.02 -0.05 -0.15 -0.17 0.07 27 1 -0.04 -0.02 0.18 0.03 -0.01 0.08 0.14 0.15 0.08 28 6 0.02 -0.02 0.01 -0.02 -0.05 -0.05 0.00 0.01 0.00 29 6 0.02 -0.02 -0.01 -0.02 -0.05 0.05 0.00 0.01 0.00 30 6 0.03 -0.06 -0.08 -0.05 0.11 0.33 0.00 -0.01 -0.02 31 8 0.02 0.02 -0.09 -0.11 -0.05 0.35 0.01 0.00 -0.02 32 8 -0.07 0.01 0.00 0.24 0.03 0.00 -0.01 0.00 0.00 33 6 0.03 -0.06 0.08 -0.05 0.11 -0.33 0.00 -0.01 0.02 34 8 0.02 0.02 0.09 -0.11 -0.05 -0.35 0.01 0.00 0.02 35 1 -0.10 0.02 0.02 0.24 0.01 -0.20 -0.04 0.03 0.01 36 1 -0.10 0.02 -0.02 0.24 0.01 0.20 -0.04 0.03 -0.01 37 1 0.13 -0.17 0.09 0.06 -0.02 0.04 0.05 -0.03 0.00 38 1 0.13 -0.17 -0.09 0.06 -0.02 -0.04 0.05 -0.03 0.00 39 1 -0.01 0.18 0.19 0.08 -0.05 0.11 0.01 0.01 0.03 31 32 33 A" A" A' Frequencies -- 634.0255 692.1089 706.3912 Red. masses -- 6.3483 5.6481 1.8389 Frc consts -- 1.5036 1.5941 0.5406 IR Inten -- 0.5226 17.6025 39.3677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.02 0.02 0.00 -0.06 0.00 0.00 0.00 2 6 -0.06 -0.07 -0.02 -0.01 0.02 -0.16 0.06 -0.06 0.00 3 6 -0.10 -0.10 0.17 -0.04 -0.10 -0.05 -0.04 0.04 0.00 4 6 0.11 0.12 0.18 -0.12 -0.09 -0.04 0.08 -0.07 0.00 5 6 0.06 0.07 0.02 0.02 -0.02 0.17 -0.04 0.04 0.00 6 6 0.13 0.13 -0.19 0.07 0.12 -0.03 0.08 -0.07 0.00 7 6 -0.08 -0.09 -0.17 0.13 0.10 -0.04 -0.04 0.04 0.00 8 1 -0.12 -0.14 -0.06 0.12 0.04 0.06 -0.27 0.26 -0.01 9 1 0.16 0.16 -0.11 -0.02 0.04 -0.23 -0.09 0.08 -0.01 10 1 -0.14 -0.15 0.03 0.04 -0.03 0.17 -0.30 0.27 -0.01 11 1 0.15 0.16 0.07 -0.09 -0.01 -0.20 -0.10 0.08 0.00 12 1 -0.13 -0.14 0.09 0.01 -0.03 0.11 -0.27 0.24 -0.01 13 6 -0.02 0.00 0.02 0.11 0.03 0.22 -0.01 0.01 0.00 14 6 0.02 0.00 0.02 -0.11 -0.03 0.22 -0.01 0.01 0.00 15 6 0.01 0.05 -0.02 -0.02 0.00 -0.06 0.00 0.00 0.00 16 1 0.00 0.05 -0.04 -0.13 0.01 -0.22 -0.01 0.01 0.01 17 6 0.06 0.07 -0.02 0.01 -0.02 -0.16 0.06 -0.06 0.00 18 6 0.10 0.10 0.17 0.04 0.10 -0.05 -0.04 0.04 0.00 19 6 -0.11 -0.12 0.18 0.12 0.09 -0.04 0.08 -0.07 0.00 20 6 -0.06 -0.07 0.02 -0.02 0.02 0.17 -0.04 0.04 0.00 21 6 -0.13 -0.13 -0.19 -0.07 -0.12 -0.03 0.08 -0.07 0.00 22 6 0.08 0.09 -0.17 -0.13 -0.10 -0.04 -0.04 0.04 0.00 23 1 0.12 0.14 -0.06 -0.12 -0.04 0.06 -0.27 0.26 0.01 24 1 -0.16 -0.16 -0.11 0.02 -0.04 -0.23 -0.09 0.08 0.01 25 1 0.14 0.15 0.03 -0.04 0.03 0.17 -0.30 0.27 0.01 26 1 -0.15 -0.16 0.07 0.09 0.01 -0.20 -0.10 0.08 0.00 27 1 0.13 0.14 0.09 -0.01 0.03 0.11 -0.27 0.24 0.01 28 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 29 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 30 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 33 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 35 1 0.02 -0.03 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 36 1 -0.02 0.03 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 37 1 0.06 -0.03 0.06 -0.12 -0.02 0.21 0.01 -0.06 -0.02 38 1 -0.06 0.03 0.06 0.12 0.02 0.21 0.01 -0.06 0.02 39 1 0.00 -0.05 -0.04 0.13 -0.01 -0.22 -0.01 0.01 -0.01 34 35 36 A" A" A' Frequencies -- 706.7936 713.0838 740.3545 Red. masses -- 1.8927 6.3711 8.9729 Frc consts -- 0.5571 1.9087 2.8977 IR Inten -- 0.0034 28.3834 8.0844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.03 -0.01 2 6 -0.06 0.06 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 3 6 0.05 -0.03 0.01 -0.01 0.00 0.00 0.01 0.03 0.01 4 6 -0.07 0.08 0.00 -0.02 0.01 0.00 0.03 0.02 0.01 5 6 0.04 -0.03 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.03 6 6 -0.08 0.06 0.00 -0.01 0.03 -0.01 -0.01 -0.03 0.01 7 6 0.03 -0.05 0.01 0.00 0.01 -0.01 -0.02 -0.01 0.01 8 1 0.26 -0.26 0.00 0.13 -0.11 0.00 -0.02 0.01 -0.02 9 1 0.09 -0.08 0.03 0.12 -0.10 -0.02 0.02 -0.03 0.04 10 1 0.30 -0.27 0.00 0.14 -0.14 0.02 0.01 -0.01 -0.03 11 1 0.10 -0.08 0.02 0.12 -0.11 -0.01 0.04 -0.02 0.05 12 1 0.27 -0.23 0.00 0.13 -0.11 0.02 0.02 0.01 0.00 13 6 0.00 -0.01 -0.01 -0.03 0.01 -0.02 0.04 0.01 0.00 14 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 0.04 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 -0.03 0.01 16 1 0.00 0.01 0.02 0.04 0.01 0.01 0.06 -0.10 -0.02 17 6 0.06 -0.06 0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.02 18 6 -0.05 0.03 0.01 0.01 0.00 0.00 0.01 0.03 -0.01 19 6 0.07 -0.08 0.00 0.02 -0.01 0.00 0.03 0.02 -0.01 20 6 -0.04 0.03 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.03 21 6 0.08 -0.06 0.00 0.01 -0.03 -0.01 -0.01 -0.03 -0.01 22 6 -0.03 0.05 0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 23 1 -0.26 0.26 0.00 -0.13 0.11 0.00 -0.02 0.01 0.02 24 1 -0.09 0.08 0.03 -0.12 0.10 -0.02 0.02 -0.03 -0.04 25 1 -0.30 0.27 0.00 -0.14 0.14 0.02 0.01 -0.01 0.03 26 1 -0.10 0.08 0.02 -0.12 0.11 -0.01 0.04 -0.02 -0.05 27 1 -0.27 0.23 0.00 -0.13 0.11 0.02 0.02 0.01 0.00 28 6 0.02 0.01 -0.03 -0.12 -0.11 0.31 0.05 -0.08 -0.01 29 6 -0.02 -0.01 -0.03 0.12 0.11 0.31 0.05 -0.08 0.01 30 6 -0.02 -0.02 0.00 0.12 0.23 -0.04 -0.28 0.41 -0.14 31 8 -0.01 0.00 0.02 0.09 -0.02 -0.14 0.10 -0.09 -0.06 32 8 0.00 0.00 0.01 0.00 0.00 -0.10 0.02 -0.25 0.00 33 6 0.02 0.02 0.00 -0.12 -0.23 -0.04 -0.28 0.41 0.14 34 8 0.01 0.00 0.02 -0.09 0.02 -0.14 0.10 -0.09 0.06 35 1 -0.01 -0.02 -0.02 0.07 0.18 0.28 0.29 -0.22 0.00 36 1 0.01 0.02 -0.02 -0.07 -0.18 0.28 0.29 -0.22 0.00 37 1 0.00 0.00 -0.03 0.06 -0.07 0.00 0.03 0.01 -0.02 38 1 0.00 0.00 -0.03 -0.06 0.07 0.00 0.03 0.01 0.02 39 1 0.00 -0.01 0.02 -0.04 -0.01 0.01 0.06 -0.10 0.02 37 38 39 A" A' A" Frequencies -- 760.6397 771.2541 779.5767 Red. masses -- 7.1223 1.6899 1.9902 Frc consts -- 2.4279 0.5922 0.7126 IR Inten -- 6.1529 83.2851 3.7711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 0.03 0.00 2 6 -0.03 0.03 0.01 0.09 -0.08 0.00 0.11 -0.10 0.00 3 6 0.03 0.00 0.01 -0.05 0.04 0.00 -0.06 0.04 -0.01 4 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 5 6 0.02 -0.02 -0.02 -0.06 0.05 0.01 -0.07 0.06 0.00 6 6 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.01 -0.03 0.01 -0.04 0.05 0.00 -0.04 0.05 0.00 8 1 -0.06 0.05 -0.01 0.07 -0.06 0.00 0.05 -0.03 0.00 9 1 -0.12 0.10 0.03 0.27 -0.25 -0.01 0.29 -0.26 0.00 10 1 -0.10 0.09 -0.02 0.25 -0.22 0.02 0.28 -0.24 0.02 11 1 -0.10 0.09 0.03 0.27 -0.24 0.00 0.29 -0.26 0.00 12 1 -0.02 0.03 -0.01 0.06 -0.06 0.00 0.05 -0.04 0.00 13 6 0.05 0.00 0.01 -0.03 0.04 -0.01 -0.01 0.01 0.02 14 6 -0.05 0.00 0.01 -0.03 0.04 0.01 0.01 -0.01 0.02 15 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 -0.03 0.00 16 1 -0.14 0.14 0.01 -0.05 0.06 0.02 0.03 -0.05 -0.01 17 6 0.03 -0.03 0.01 0.09 -0.08 0.00 -0.11 0.10 0.00 18 6 -0.03 0.00 0.01 -0.05 0.04 0.00 0.06 -0.04 -0.01 19 6 -0.01 -0.02 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 20 6 -0.02 0.02 -0.02 -0.06 0.05 -0.01 0.07 -0.06 0.00 21 6 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 6 -0.01 0.03 0.01 -0.04 0.05 0.00 0.04 -0.05 0.00 23 1 0.06 -0.05 -0.01 0.07 -0.06 0.00 -0.05 0.03 0.00 24 1 0.12 -0.10 0.03 0.27 -0.25 0.01 -0.29 0.26 0.00 25 1 0.10 -0.09 -0.02 0.25 -0.22 -0.02 -0.28 0.24 0.02 26 1 0.10 -0.09 0.03 0.27 -0.24 0.00 -0.29 0.26 0.00 27 1 0.02 -0.03 -0.01 0.06 -0.06 0.00 -0.05 0.04 0.00 28 6 -0.07 0.20 -0.04 0.00 -0.01 0.00 -0.01 0.03 -0.03 29 6 0.07 -0.20 -0.04 0.00 -0.01 0.00 0.01 -0.03 -0.03 30 6 -0.29 0.33 -0.06 0.01 -0.01 0.00 -0.04 0.02 0.00 31 8 0.06 -0.09 0.06 0.00 0.00 0.00 0.00 -0.01 0.01 32 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 33 6 0.29 -0.33 -0.06 0.01 -0.01 0.00 0.04 -0.02 0.00 34 8 -0.06 0.09 0.06 0.00 0.00 0.00 0.00 0.01 0.01 35 1 0.20 -0.24 -0.09 0.01 -0.02 0.01 0.00 -0.02 -0.04 36 1 -0.20 0.24 -0.09 0.01 -0.02 -0.01 0.00 0.02 -0.04 37 1 -0.04 -0.07 -0.04 0.08 -0.26 -0.02 -0.01 0.04 0.03 38 1 0.04 0.07 -0.04 0.08 -0.26 0.02 0.01 -0.04 0.03 39 1 0.14 -0.14 0.01 -0.05 0.06 -0.02 -0.03 0.05 -0.01 40 41 42 A' A' A" Frequencies -- 804.1073 848.3621 852.1533 Red. masses -- 1.5144 2.9003 1.2569 Frc consts -- 0.5769 1.2299 0.5377 IR Inten -- 7.5920 12.8527 2.3859 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.05 -0.06 -0.12 -0.13 0.00 0.00 0.00 2 6 -0.04 0.04 -0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.08 0.06 0.03 -0.05 0.04 0.00 4 6 -0.02 -0.02 -0.02 0.07 0.07 0.07 -0.04 0.03 0.00 5 6 0.02 -0.02 0.03 0.00 -0.02 -0.05 0.00 0.00 0.00 6 6 0.02 0.02 -0.02 -0.06 -0.05 0.04 0.04 -0.03 0.00 7 6 0.02 0.01 -0.01 -0.03 -0.02 0.03 0.04 -0.04 0.00 8 1 0.04 -0.02 0.00 0.05 -0.10 0.01 -0.27 0.25 -0.01 9 1 -0.06 0.06 -0.06 0.01 -0.05 0.12 -0.24 0.22 -0.01 10 1 -0.08 0.08 0.03 -0.06 0.00 -0.05 0.00 0.01 0.00 11 1 -0.09 0.06 -0.06 -0.06 0.10 0.20 0.24 -0.22 0.00 12 1 -0.02 -0.02 -0.01 0.01 0.12 0.02 0.28 -0.24 0.01 13 6 -0.05 0.07 0.01 0.03 0.09 -0.01 0.00 -0.01 0.00 14 6 -0.05 0.07 -0.01 0.03 0.09 0.01 0.00 0.01 0.00 15 6 0.04 0.00 -0.05 -0.06 -0.12 0.13 0.00 0.00 0.00 16 1 -0.11 0.17 0.02 0.04 -0.19 0.17 -0.02 0.02 0.01 17 6 -0.04 0.04 0.01 -0.02 0.01 0.02 0.00 0.00 0.00 18 6 0.00 -0.03 0.01 0.08 0.06 -0.03 0.05 -0.04 0.00 19 6 -0.02 -0.02 0.02 0.07 0.07 -0.07 0.04 -0.03 0.00 20 6 0.02 -0.02 -0.03 0.00 -0.02 0.05 0.00 0.00 0.00 21 6 0.02 0.02 0.02 -0.06 -0.05 -0.04 -0.04 0.03 0.00 22 6 0.02 0.01 0.01 -0.03 -0.02 -0.03 -0.04 0.04 0.00 23 1 0.04 -0.02 0.00 0.05 -0.10 -0.01 0.27 -0.25 -0.01 24 1 -0.06 0.06 0.06 0.01 -0.05 -0.12 0.24 -0.22 -0.01 25 1 -0.08 0.08 -0.03 -0.06 0.00 0.05 0.00 -0.01 0.00 26 1 -0.09 0.06 0.06 -0.06 0.10 -0.20 -0.24 0.22 0.00 27 1 -0.02 -0.02 0.01 0.01 0.12 -0.02 -0.28 0.24 0.01 28 6 -0.01 -0.04 0.03 -0.04 0.02 -0.01 0.00 0.00 0.00 29 6 -0.01 -0.04 -0.03 -0.04 0.02 0.01 0.00 0.00 0.00 30 6 0.01 0.00 0.00 0.02 -0.02 -0.01 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 32 8 0.02 0.01 0.00 0.02 0.03 0.00 0.00 0.00 0.01 33 6 0.01 0.00 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 35 1 0.27 -0.26 0.03 -0.06 0.00 0.05 0.00 0.00 0.00 36 1 0.27 -0.26 -0.03 -0.06 0.00 -0.05 0.00 0.00 0.00 37 1 0.18 -0.47 -0.02 0.13 -0.43 -0.20 0.00 0.00 -0.01 38 1 0.18 -0.47 0.02 0.13 -0.43 0.20 0.00 0.00 -0.01 39 1 -0.11 0.17 -0.02 0.04 -0.19 -0.17 0.02 -0.02 0.01 43 44 45 A' A' A' Frequencies -- 852.4092 882.3762 892.4809 Red. masses -- 1.2648 2.0634 2.6244 Frc consts -- 0.5415 0.9465 1.2316 IR Inten -- 1.2664 2.0948 2.8208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 -0.03 0.06 0.02 -0.08 0.06 2 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 0.02 3 6 -0.04 0.04 0.00 -0.01 -0.02 -0.01 -0.02 -0.01 -0.01 4 6 -0.03 0.04 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 0.02 6 6 0.03 -0.03 0.00 0.02 0.02 -0.02 0.02 0.02 -0.03 7 6 0.04 -0.04 0.00 0.01 0.01 -0.01 0.00 0.02 -0.01 8 1 -0.27 0.24 -0.01 0.02 0.01 -0.01 0.07 -0.04 0.00 9 1 -0.24 0.22 0.00 0.00 0.02 -0.05 -0.01 0.03 -0.06 10 1 -0.01 0.01 -0.01 -0.02 0.02 0.01 -0.10 0.07 0.01 11 1 0.24 -0.21 0.02 -0.01 -0.01 -0.05 -0.04 0.02 -0.04 12 1 0.29 -0.24 0.02 -0.01 -0.03 -0.01 0.04 -0.07 -0.02 13 6 0.00 0.01 0.00 0.00 0.02 -0.01 -0.02 0.05 -0.01 14 6 0.00 0.01 0.00 0.00 0.02 0.01 -0.02 0.05 0.01 15 6 -0.01 -0.01 0.01 0.01 -0.03 -0.06 0.02 -0.08 -0.06 16 1 0.02 -0.03 0.02 0.16 -0.20 -0.12 0.13 -0.22 -0.12 17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.01 -0.02 18 6 -0.04 0.04 0.00 -0.01 -0.02 0.01 -0.02 -0.01 0.01 19 6 -0.03 0.04 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 20 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.02 21 6 0.03 -0.03 0.00 0.02 0.02 0.02 0.02 0.02 0.03 22 6 0.04 -0.04 0.00 0.01 0.01 0.01 0.00 0.02 0.01 23 1 -0.27 0.24 0.01 0.02 0.01 0.01 0.07 -0.04 0.00 24 1 -0.24 0.22 0.00 0.00 0.02 0.05 -0.01 0.03 0.06 25 1 -0.01 0.01 0.01 -0.02 0.02 -0.01 -0.10 0.07 -0.01 26 1 0.24 -0.21 -0.02 -0.01 -0.01 0.05 -0.04 0.02 0.04 27 1 0.29 -0.24 -0.02 -0.01 -0.03 0.01 0.04 -0.07 0.02 28 6 0.00 0.01 0.00 -0.11 -0.07 -0.02 0.15 0.09 -0.05 29 6 0.00 0.01 0.00 -0.11 -0.07 0.02 0.15 0.09 0.05 30 6 0.00 0.00 0.00 -0.01 0.04 -0.03 -0.02 0.01 0.03 31 8 0.00 0.00 0.00 0.03 0.00 -0.03 -0.02 -0.01 0.03 32 8 0.00 0.00 0.00 0.13 0.08 0.00 -0.14 -0.09 0.00 33 6 0.00 0.00 0.00 -0.01 0.04 0.03 -0.02 0.01 -0.03 34 8 0.00 0.00 0.00 0.03 0.00 0.03 -0.02 -0.01 -0.03 35 1 0.01 -0.02 0.02 -0.48 0.29 -0.15 -0.24 0.41 -0.03 36 1 0.01 -0.02 -0.02 -0.48 0.29 0.15 -0.24 0.41 0.03 37 1 0.03 -0.07 -0.01 0.08 -0.14 0.02 0.13 -0.28 0.01 38 1 0.03 -0.07 0.01 0.08 -0.14 -0.02 0.13 -0.28 -0.01 39 1 0.02 -0.03 -0.02 0.16 -0.20 0.12 0.13 -0.22 0.12 46 47 48 A" A" A" Frequencies -- 898.2166 905.2464 926.5026 Red. masses -- 3.7911 6.2391 1.4252 Frc consts -- 1.8021 3.0123 0.7208 IR Inten -- 0.0000 181.3260 1.2503 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.20 -0.01 -0.04 -0.05 0.00 -0.01 -0.02 2 6 0.00 0.02 0.07 -0.01 0.01 -0.02 0.03 -0.03 -0.01 3 6 -0.07 -0.07 -0.02 0.03 0.00 0.01 -0.04 0.05 0.00 4 6 -0.07 -0.09 -0.08 0.02 0.02 0.02 0.01 0.01 0.01 5 6 0.02 0.00 0.05 -0.02 0.01 -0.01 0.05 -0.05 0.00 6 6 0.06 0.07 -0.07 -0.02 -0.01 0.01 0.00 -0.01 0.01 7 6 0.01 0.03 -0.03 0.01 -0.02 0.01 -0.05 0.04 0.00 8 1 0.10 -0.04 -0.02 -0.07 0.06 0.00 0.27 -0.25 0.01 9 1 0.03 0.04 -0.15 0.04 -0.06 0.03 -0.03 0.02 0.01 10 1 -0.06 0.10 0.04 0.09 -0.09 -0.01 -0.30 0.26 -0.02 11 1 -0.06 -0.01 -0.23 0.00 0.01 0.06 -0.02 0.03 0.03 12 1 -0.03 -0.14 -0.05 -0.08 0.11 0.01 0.29 -0.23 0.02 13 6 -0.10 -0.02 -0.10 0.04 -0.01 0.03 -0.01 0.03 0.02 14 6 0.10 0.02 -0.10 -0.04 0.01 0.03 0.01 -0.03 0.02 15 6 -0.05 -0.04 0.20 0.01 0.04 -0.05 0.00 0.01 -0.02 16 1 0.15 -0.10 0.43 -0.13 0.15 -0.08 0.07 -0.10 -0.10 17 6 0.00 -0.02 0.07 0.01 -0.01 -0.02 -0.03 0.03 -0.01 18 6 0.07 0.07 -0.02 -0.03 0.00 0.01 0.04 -0.05 0.00 19 6 0.07 0.09 -0.08 -0.02 -0.02 0.02 -0.01 -0.01 0.01 20 6 -0.02 0.00 0.05 0.02 -0.01 -0.01 -0.05 0.05 0.00 21 6 -0.06 -0.07 -0.07 0.02 0.01 0.01 0.00 0.01 0.01 22 6 -0.01 -0.03 -0.03 -0.01 0.02 0.01 0.05 -0.04 0.00 23 1 -0.10 0.04 -0.02 0.07 -0.06 0.00 -0.27 0.25 0.01 24 1 -0.03 -0.04 -0.15 -0.04 0.06 0.03 0.03 -0.02 0.01 25 1 0.06 -0.10 0.04 -0.09 0.09 -0.01 0.30 -0.26 -0.02 26 1 0.06 0.01 -0.23 0.00 -0.01 0.06 0.02 -0.03 0.03 27 1 0.03 0.14 -0.05 0.08 -0.11 0.01 -0.29 0.23 0.02 28 6 -0.01 0.04 -0.01 0.04 0.02 0.04 0.01 0.01 0.00 29 6 0.01 -0.04 -0.01 -0.04 -0.02 0.04 -0.01 -0.01 0.00 30 6 -0.02 0.01 -0.03 -0.05 -0.02 -0.17 0.00 0.00 -0.01 31 8 0.00 -0.01 -0.02 0.02 -0.01 -0.15 0.00 0.00 -0.01 32 8 0.00 0.00 0.09 0.00 0.00 0.49 0.00 0.00 0.04 33 6 0.02 -0.01 -0.03 0.05 0.02 -0.17 0.00 0.00 -0.01 34 8 0.00 0.01 -0.02 -0.02 0.01 -0.15 0.00 0.00 -0.01 35 1 -0.04 -0.02 0.00 -0.42 0.17 0.08 0.02 -0.05 0.03 36 1 0.04 0.02 0.00 0.42 -0.17 0.08 -0.02 0.05 0.03 37 1 0.06 0.07 -0.12 -0.02 -0.08 0.01 -0.05 0.11 0.04 38 1 -0.06 -0.07 -0.12 0.02 0.08 0.01 0.05 -0.11 0.04 39 1 -0.15 0.10 0.43 0.13 -0.15 -0.08 -0.07 0.10 -0.10 49 50 51 A' A" A' Frequencies -- 927.7982 944.4574 966.4476 Red. masses -- 1.4134 1.3409 1.3486 Frc consts -- 0.7169 0.7047 0.7422 IR Inten -- 0.3051 17.8412 0.2855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 2 6 -0.04 0.03 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 3 6 0.05 -0.05 0.00 -0.03 0.00 0.00 0.04 -0.04 0.00 4 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.05 0.05 0.00 5 6 -0.05 0.05 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 -0.01 0.00 0.01 0.00 0.05 -0.04 0.00 7 6 0.05 -0.05 0.00 -0.01 0.02 0.00 -0.04 0.04 0.00 8 1 -0.28 0.27 -0.01 0.08 -0.06 0.00 0.22 -0.20 0.01 9 1 0.02 -0.02 -0.01 0.03 -0.02 0.00 -0.26 0.23 -0.01 10 1 0.30 -0.28 0.02 -0.08 0.08 -0.01 -0.03 0.02 0.00 11 1 0.03 -0.03 0.00 -0.02 0.02 -0.02 0.30 -0.26 0.02 12 1 -0.30 0.25 -0.02 0.07 -0.08 0.01 -0.25 0.21 -0.02 13 6 0.00 0.01 0.00 0.04 -0.08 0.01 0.00 0.00 0.00 14 6 0.00 0.01 0.00 -0.04 0.08 0.01 0.00 0.00 0.00 15 6 0.00 -0.02 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 16 1 0.03 -0.05 -0.02 -0.22 0.28 0.12 -0.04 0.04 0.01 17 6 -0.04 0.03 0.00 -0.02 0.02 0.01 0.00 0.00 0.00 18 6 0.05 -0.05 0.00 0.03 0.00 0.00 0.04 -0.04 0.00 19 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.05 0.05 0.00 20 6 -0.05 0.05 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.05 -0.04 0.00 22 6 0.05 -0.05 0.00 0.01 -0.02 0.00 -0.04 0.04 0.00 23 1 -0.28 0.27 0.01 -0.08 0.06 0.00 0.22 -0.20 -0.01 24 1 0.02 -0.02 0.01 -0.03 0.02 0.00 -0.26 0.23 0.01 25 1 0.30 -0.28 -0.02 0.08 -0.08 -0.01 -0.03 0.02 0.00 26 1 0.03 -0.03 0.00 0.02 -0.02 -0.02 0.30 -0.26 -0.02 27 1 -0.30 0.25 0.02 -0.07 0.08 0.01 -0.25 0.21 0.02 28 6 0.01 0.01 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 29 6 0.01 0.01 0.00 0.04 0.02 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 32 8 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 35 1 0.00 0.02 0.00 -0.21 0.31 -0.16 -0.01 0.02 -0.03 36 1 0.00 0.02 0.00 0.21 -0.31 -0.16 -0.01 0.02 0.03 37 1 0.02 -0.06 -0.02 0.12 -0.36 -0.05 -0.01 0.01 -0.02 38 1 0.02 -0.06 0.02 -0.12 0.36 -0.05 -0.01 0.01 0.02 39 1 0.03 -0.05 0.02 0.22 -0.28 0.12 -0.04 0.04 -0.01 52 53 54 A" A" A' Frequencies -- 966.5877 979.7470 997.1540 Red. masses -- 1.3505 1.4409 1.2654 Frc consts -- 0.7434 0.8149 0.7413 IR Inten -- 0.1499 2.0918 2.0416 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.05 -0.01 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 3 6 0.04 -0.04 0.00 -0.01 -0.01 0.00 -0.02 0.01 0.00 4 6 -0.05 0.05 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.04 -0.01 6 6 0.05 -0.04 0.00 0.00 -0.01 0.00 0.04 -0.04 0.01 7 6 -0.04 0.04 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 8 1 0.22 -0.20 0.01 0.04 -0.04 0.00 0.13 -0.12 0.01 9 1 -0.26 0.23 -0.02 -0.02 0.02 0.01 -0.28 0.24 -0.01 10 1 -0.03 0.02 0.00 0.01 0.02 -0.01 0.29 -0.26 0.00 11 1 0.30 -0.26 0.01 0.02 -0.02 -0.01 -0.24 0.22 0.00 12 1 -0.25 0.21 -0.02 -0.01 0.01 0.02 0.13 -0.11 0.01 13 6 0.00 0.00 0.00 0.03 -0.08 0.01 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 -0.03 0.08 0.01 -0.01 0.00 0.00 15 6 0.00 0.01 0.00 0.02 -0.05 -0.01 0.01 -0.01 0.01 16 1 0.00 0.00 0.00 0.00 -0.02 0.03 -0.09 0.11 0.04 17 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.01 18 6 -0.04 0.04 0.00 0.01 0.01 0.00 -0.02 0.01 0.00 19 6 0.05 -0.05 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.04 0.01 21 6 -0.05 0.04 0.00 0.00 0.01 0.00 0.04 -0.04 -0.01 22 6 0.04 -0.04 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 23 1 -0.22 0.20 0.01 -0.04 0.04 0.00 0.13 -0.12 -0.01 24 1 0.26 -0.23 -0.02 0.02 -0.02 0.01 -0.28 0.24 0.01 25 1 0.03 -0.02 0.00 -0.01 -0.02 -0.01 0.29 -0.26 0.00 26 1 -0.30 0.26 0.01 -0.02 0.02 -0.01 -0.24 0.22 0.00 27 1 0.25 -0.21 -0.02 0.01 -0.01 0.02 0.13 -0.11 -0.01 28 6 -0.01 0.00 0.00 0.08 -0.01 -0.01 0.01 -0.01 0.01 29 6 0.01 0.00 0.00 -0.08 0.01 -0.01 0.01 -0.01 -0.01 30 6 0.00 0.00 0.00 0.04 0.02 0.00 0.00 0.01 0.00 31 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 33 6 0.00 0.00 0.00 -0.04 -0.02 0.00 0.00 0.01 0.00 34 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 35 1 -0.05 0.06 -0.03 0.29 -0.40 0.21 -0.04 0.08 -0.09 36 1 0.05 -0.06 -0.03 -0.29 0.40 0.21 -0.04 0.08 0.09 37 1 0.00 0.00 0.01 0.15 -0.40 -0.05 -0.01 0.01 0.00 38 1 0.00 0.00 0.01 -0.15 0.40 -0.05 -0.01 0.01 0.00 39 1 0.00 0.00 0.00 0.00 0.02 0.03 -0.09 0.11 -0.04 55 56 57 A" A' A' Frequencies -- 997.4506 1001.5750 1016.1599 Red. masses -- 1.2696 1.2653 5.7881 Frc consts -- 0.7442 0.7479 3.5214 IR Inten -- 0.0585 27.7546 0.4128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 0.02 0.00 0.01 0.01 2 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.01 0.01 3 6 -0.02 0.01 0.00 -0.01 -0.01 0.01 0.16 0.18 -0.12 4 6 0.04 -0.03 0.00 0.00 -0.02 -0.01 -0.03 -0.05 -0.02 5 6 -0.05 0.04 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.24 6 6 0.04 -0.04 0.00 0.02 0.00 -0.01 0.04 0.03 -0.02 7 6 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.17 -0.18 -0.12 8 1 0.15 -0.13 0.01 0.09 -0.07 0.01 -0.15 -0.25 -0.06 9 1 -0.29 0.26 -0.01 -0.08 0.09 -0.02 0.00 0.09 0.03 10 1 0.30 -0.26 0.00 0.07 -0.06 -0.01 0.04 -0.02 0.25 11 1 -0.25 0.22 -0.01 -0.06 0.04 -0.02 -0.08 -0.02 0.02 12 1 0.12 -0.12 0.01 0.00 -0.03 0.00 0.22 0.20 -0.05 13 6 0.00 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.01 -0.01 14 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 -0.01 0.01 15 6 0.00 0.00 0.00 -0.04 0.03 -0.02 0.00 0.01 -0.01 16 1 0.02 -0.02 -0.01 0.29 -0.35 -0.15 0.08 -0.05 0.01 17 6 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 -0.01 -0.01 18 6 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.16 0.18 0.12 19 6 -0.04 0.03 0.00 0.00 -0.02 0.01 -0.03 -0.05 0.02 20 6 0.05 -0.04 -0.01 -0.01 0.01 0.01 -0.01 0.01 -0.24 21 6 -0.04 0.04 0.00 0.02 0.00 0.01 0.04 0.03 0.02 22 6 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.17 -0.18 0.12 23 1 -0.15 0.13 0.01 0.09 -0.07 -0.01 -0.15 -0.25 0.06 24 1 0.29 -0.26 -0.01 -0.08 0.09 0.02 0.00 0.09 -0.03 25 1 -0.30 0.26 0.00 0.07 -0.06 0.01 0.04 -0.02 -0.25 26 1 0.25 -0.22 -0.01 -0.06 0.04 0.02 -0.08 -0.02 -0.02 27 1 -0.12 0.12 0.01 0.00 -0.03 0.00 0.22 0.20 0.05 28 6 -0.01 0.00 0.00 -0.03 0.05 -0.04 0.00 0.01 -0.01 29 6 0.01 0.00 0.00 -0.03 0.05 0.04 0.00 0.01 0.01 30 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 35 1 -0.02 0.03 -0.01 0.11 -0.28 0.34 0.00 -0.04 0.07 36 1 0.02 -0.03 -0.01 0.11 -0.28 -0.34 0.00 -0.04 -0.07 37 1 0.01 -0.01 0.00 0.05 -0.03 0.02 0.00 0.03 0.05 38 1 -0.01 0.01 0.00 0.05 -0.03 -0.02 0.00 0.03 -0.05 39 1 -0.02 0.02 -0.01 0.29 -0.35 0.15 0.08 -0.05 -0.01 58 59 60 A" A" A' Frequencies -- 1016.4692 1044.0793 1056.4954 Red. masses -- 5.7453 1.1881 2.3065 Frc consts -- 3.4974 0.7631 1.5168 IR Inten -- 1.8374 0.7755 0.1079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.04 0.04 0.00 0.02 0.02 0.01 2 6 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 0.01 -0.03 3 6 0.16 0.18 -0.12 0.00 0.00 0.00 -0.03 -0.03 -0.04 4 6 -0.03 -0.05 -0.02 0.00 0.00 0.00 0.09 0.10 0.01 5 6 -0.01 0.01 0.24 0.00 0.00 0.01 0.00 0.00 0.11 6 6 0.05 0.04 -0.02 0.00 0.00 0.00 -0.09 -0.10 0.03 7 6 -0.17 -0.18 -0.12 -0.01 0.00 0.00 0.02 0.02 -0.04 8 1 -0.16 -0.25 -0.06 0.03 -0.03 -0.01 0.09 0.10 -0.24 9 1 0.01 0.10 0.03 -0.02 0.01 -0.01 -0.18 -0.21 -0.19 10 1 0.04 -0.02 0.25 0.01 -0.01 0.01 0.01 0.02 0.12 11 1 -0.08 -0.02 0.02 0.00 0.01 -0.02 0.18 0.20 -0.23 12 1 0.23 0.20 -0.04 -0.01 -0.02 -0.04 -0.10 -0.13 -0.24 13 6 0.00 -0.02 0.00 -0.01 0.02 -0.01 -0.03 -0.01 -0.02 14 6 0.00 0.02 0.00 0.01 -0.02 -0.01 -0.03 -0.01 0.02 15 6 0.00 -0.01 0.01 0.04 -0.04 0.00 0.02 0.02 -0.01 16 1 -0.01 -0.01 -0.02 -0.37 0.42 0.15 0.10 -0.06 -0.02 17 6 0.00 0.01 0.01 -0.01 0.00 0.01 0.00 0.01 0.03 18 6 -0.16 -0.18 -0.12 0.00 0.00 0.00 -0.03 -0.03 0.04 19 6 0.03 0.05 -0.02 0.00 0.00 0.00 0.09 0.10 -0.01 20 6 0.01 -0.01 0.24 0.00 0.00 0.01 0.00 0.00 -0.11 21 6 -0.05 -0.04 -0.02 0.00 0.00 0.00 -0.09 -0.10 -0.03 22 6 0.17 0.18 -0.12 0.01 0.00 0.00 0.02 0.02 0.04 23 1 0.16 0.25 -0.06 -0.03 0.03 -0.01 0.09 0.10 0.24 24 1 -0.01 -0.10 0.03 0.02 -0.01 -0.01 -0.18 -0.21 0.19 25 1 -0.04 0.02 0.25 -0.01 0.01 0.01 0.01 0.02 -0.12 26 1 0.08 0.02 0.02 0.00 -0.01 -0.02 0.18 0.20 0.23 27 1 -0.23 -0.20 -0.04 0.01 0.02 -0.04 -0.10 -0.13 0.24 28 6 0.00 0.00 0.00 0.04 -0.02 -0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.04 0.02 -0.01 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 35 1 -0.03 0.02 -0.01 0.06 -0.11 0.08 -0.01 -0.01 0.02 36 1 0.03 -0.02 -0.01 -0.06 0.11 0.08 -0.01 -0.01 -0.02 37 1 0.05 -0.12 -0.02 -0.15 0.32 -0.01 0.03 -0.01 0.12 38 1 -0.05 0.12 -0.02 0.15 -0.32 -0.01 0.03 -0.01 -0.12 39 1 0.01 0.01 -0.02 0.37 -0.42 0.15 0.10 -0.06 0.02 61 62 63 A" A" A' Frequencies -- 1059.2449 1072.2681 1076.0966 Red. masses -- 2.2059 2.2343 1.2283 Frc consts -- 1.4582 1.5135 0.8381 IR Inten -- 1.8225 34.6825 8.4429 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.00 0.00 0.02 -0.03 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.09 0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.09 -0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.02 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.09 0.10 -0.25 0.02 -0.01 -0.02 -0.01 0.02 0.00 9 1 -0.18 -0.21 -0.21 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 10 1 0.00 0.01 0.13 0.00 0.00 0.01 -0.01 -0.01 0.00 11 1 0.18 0.20 -0.24 0.01 0.01 -0.01 0.00 0.00 0.00 12 1 -0.09 -0.14 -0.25 -0.01 0.00 -0.01 -0.01 0.00 -0.02 13 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.02 -0.03 0.00 16 1 0.04 -0.03 0.04 -0.04 0.04 0.02 -0.22 0.24 0.06 17 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 18 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.09 -0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.12 0.00 0.00 0.01 0.00 0.00 0.00 21 6 0.09 0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.02 -0.02 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 23 1 -0.09 -0.10 -0.25 -0.02 0.01 -0.02 -0.01 0.02 0.00 24 1 0.18 0.21 -0.21 0.01 0.01 -0.02 0.00 -0.01 0.02 25 1 0.00 -0.01 0.13 0.00 0.00 0.01 -0.01 -0.01 0.00 26 1 -0.18 -0.20 -0.24 -0.01 -0.01 -0.01 0.00 0.00 0.00 27 1 0.09 0.14 -0.25 0.01 0.00 -0.01 -0.01 0.00 0.02 28 6 0.00 0.01 0.00 -0.08 -0.11 0.05 0.03 -0.01 -0.07 29 6 0.00 -0.01 0.00 0.08 0.11 0.05 0.03 -0.01 0.07 30 6 0.00 0.00 0.00 -0.12 -0.11 -0.08 -0.03 0.00 -0.01 31 8 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.02 32 8 0.00 0.00 0.00 0.00 0.00 0.03 0.04 0.02 0.00 33 6 0.00 0.00 0.00 0.12 0.11 -0.08 -0.03 0.00 0.01 34 8 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.02 35 1 -0.03 0.01 0.00 0.64 -0.03 -0.17 -0.35 -0.12 0.49 36 1 0.03 -0.01 0.00 -0.64 0.03 -0.17 -0.35 -0.12 -0.49 37 1 0.03 -0.04 0.00 -0.02 0.02 -0.01 -0.03 0.04 -0.02 38 1 -0.03 0.04 0.00 0.02 -0.02 -0.01 -0.03 0.04 0.02 39 1 -0.04 0.03 0.04 0.04 -0.04 0.02 -0.22 0.24 -0.06 64 65 66 A' A" A' Frequencies -- 1107.7174 1114.8679 1123.2366 Red. masses -- 2.1274 1.6346 1.6215 Frc consts -- 1.5380 1.1970 1.2053 IR Inten -- 1.8051 0.1615 4.9308 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 -0.04 0.02 0.00 -0.01 0.06 0.03 -0.02 2 6 0.02 0.04 -0.08 0.03 0.04 -0.03 -0.02 -0.02 -0.03 3 6 -0.01 -0.02 0.06 -0.02 -0.02 0.07 0.02 0.02 -0.05 4 6 -0.02 -0.03 0.00 -0.02 -0.03 -0.03 0.02 0.02 0.04 5 6 0.03 0.04 -0.04 0.04 0.05 -0.01 -0.03 -0.04 -0.02 6 6 -0.02 -0.02 0.06 -0.03 -0.04 0.05 0.02 0.03 -0.01 7 6 -0.03 -0.03 -0.05 -0.03 -0.03 -0.07 0.01 0.01 0.06 8 1 -0.01 -0.01 -0.12 0.05 0.04 -0.28 -0.08 -0.07 0.29 9 1 0.06 0.07 0.28 0.03 0.04 0.22 0.01 0.00 -0.07 10 1 0.21 0.24 -0.04 0.27 0.31 -0.02 -0.21 -0.23 -0.01 11 1 -0.01 -0.03 -0.02 0.03 0.02 -0.16 -0.05 -0.05 0.22 12 1 0.03 0.12 0.28 0.06 0.11 0.33 -0.06 -0.04 -0.22 13 6 -0.10 -0.03 -0.07 -0.01 0.00 0.01 -0.06 -0.02 -0.05 14 6 -0.10 -0.03 0.07 0.01 0.00 0.01 -0.06 -0.02 0.05 15 6 0.08 0.03 0.04 -0.02 0.00 -0.01 0.06 0.03 0.02 16 1 0.19 -0.06 0.05 0.00 0.01 0.05 0.19 -0.02 0.14 17 6 0.02 0.04 0.08 -0.03 -0.04 -0.03 -0.02 -0.02 0.03 18 6 -0.01 -0.02 -0.06 0.02 0.02 0.07 0.02 0.02 0.05 19 6 -0.02 -0.03 0.00 0.02 0.03 -0.03 0.02 0.02 -0.04 20 6 0.03 0.04 0.04 -0.04 -0.05 -0.01 -0.03 -0.04 0.02 21 6 -0.02 -0.02 -0.06 0.03 0.04 0.05 0.02 0.03 0.01 22 6 -0.03 -0.03 0.05 0.03 0.03 -0.07 0.01 0.01 -0.06 23 1 -0.01 -0.01 0.12 -0.05 -0.04 -0.28 -0.08 -0.07 -0.29 24 1 0.06 0.07 -0.28 -0.03 -0.04 0.22 0.01 0.00 0.07 25 1 0.21 0.24 0.04 -0.27 -0.31 -0.02 -0.21 -0.23 0.01 26 1 -0.01 -0.03 0.02 -0.03 -0.02 -0.16 -0.05 -0.05 -0.22 27 1 0.03 0.12 -0.28 -0.06 -0.11 0.33 -0.06 -0.04 0.22 28 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 29 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 30 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 31 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 33 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 34 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.09 0.01 0.08 -0.01 0.02 -0.01 -0.03 0.00 0.02 36 1 -0.09 0.01 -0.08 0.01 -0.02 -0.01 -0.03 0.00 -0.02 37 1 0.04 -0.08 0.29 0.05 0.05 0.10 0.08 0.00 0.33 38 1 0.04 -0.08 -0.29 -0.05 -0.05 0.10 0.08 0.00 -0.33 39 1 0.19 -0.06 -0.05 0.00 -0.01 0.05 0.19 -0.02 -0.14 67 68 69 A" A' A" Frequencies -- 1195.0448 1195.1521 1217.0705 Red. masses -- 1.1026 1.0990 1.3122 Frc consts -- 0.9278 0.9249 1.1452 IR Inten -- 1.3168 0.0452 5.7355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.01 2 6 -0.01 -0.01 0.01 0.00 0.00 0.01 0.01 0.01 -0.08 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 4 6 -0.01 -0.01 0.03 -0.01 -0.01 0.03 0.02 0.02 0.00 5 6 0.03 0.03 0.00 0.03 0.03 0.00 0.00 0.00 -0.01 6 6 -0.01 -0.01 -0.03 -0.01 -0.01 -0.03 -0.02 -0.02 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.04 8 1 -0.03 -0.03 0.07 -0.03 -0.03 0.09 -0.17 -0.16 0.42 9 1 -0.11 -0.14 -0.30 -0.11 -0.14 -0.30 -0.10 -0.12 -0.22 10 1 0.32 0.35 -0.01 0.31 0.35 -0.01 -0.01 -0.01 -0.01 11 1 -0.12 -0.12 0.30 -0.12 -0.12 0.31 0.08 0.08 -0.16 12 1 -0.04 -0.06 -0.12 -0.04 -0.06 -0.12 0.10 0.13 0.26 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 15 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.01 16 1 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.02 0.17 17 6 0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.08 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 19 6 0.01 0.01 0.03 -0.01 -0.01 -0.03 -0.02 -0.02 0.00 20 6 -0.03 -0.03 0.00 0.03 0.03 0.00 0.00 0.00 -0.01 21 6 0.01 0.01 -0.03 -0.01 -0.01 0.03 0.02 0.02 -0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.04 23 1 0.03 0.03 0.07 -0.03 -0.03 -0.09 0.17 0.16 0.42 24 1 0.11 0.14 -0.30 -0.11 -0.14 0.30 0.10 0.12 -0.22 25 1 -0.32 -0.35 -0.01 0.31 0.35 0.01 0.01 0.01 -0.01 26 1 0.12 0.12 0.30 -0.12 -0.12 -0.31 -0.08 -0.08 -0.16 27 1 0.04 0.06 -0.12 -0.04 -0.06 0.12 -0.10 -0.13 0.26 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 37 1 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.08 0.03 0.12 38 1 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.08 -0.03 0.12 39 1 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 -0.02 0.17 70 71 72 A' A" A' Frequencies -- 1218.8297 1223.5645 1249.9630 Red. masses -- 1.1474 1.7565 1.6455 Frc consts -- 1.0043 1.5494 1.5147 IR Inten -- 0.8282 0.0016 4.2729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.07 -0.04 -0.02 -0.01 -0.01 -0.04 2 6 0.00 0.00 0.03 -0.02 -0.02 0.12 -0.04 -0.03 0.13 3 6 -0.01 -0.01 -0.03 0.02 0.02 0.06 0.02 0.02 0.05 4 6 -0.01 -0.02 0.02 -0.01 -0.01 -0.06 -0.01 -0.01 -0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.01 0.02 0.03 0.01 0.01 -0.04 0.02 0.02 -0.02 7 6 0.01 0.01 -0.04 0.00 0.00 0.02 0.01 0.02 0.01 8 1 0.13 0.13 -0.35 0.02 0.02 -0.01 0.10 0.09 -0.19 9 1 0.11 0.14 0.28 -0.09 -0.11 -0.30 -0.04 -0.05 -0.18 10 1 0.00 0.00 0.01 0.03 0.03 0.00 0.03 0.03 0.00 11 1 -0.11 -0.11 0.26 0.11 0.10 -0.36 0.04 0.03 -0.17 12 1 -0.11 -0.15 -0.31 0.07 0.12 0.25 0.02 0.05 0.09 13 6 0.00 0.00 0.00 0.04 0.02 -0.01 -0.02 -0.01 0.00 14 6 0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.02 -0.01 0.00 15 6 -0.01 -0.01 0.01 0.07 0.04 -0.02 -0.01 -0.01 0.04 16 1 0.01 0.00 0.06 0.01 -0.01 -0.24 0.18 0.05 0.50 17 6 0.00 0.00 -0.03 0.02 0.02 0.12 -0.04 -0.03 -0.13 18 6 -0.01 -0.01 0.03 -0.02 -0.02 0.06 0.02 0.02 -0.05 19 6 -0.01 -0.02 -0.02 0.01 0.01 -0.06 -0.01 -0.01 0.04 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.01 0.02 -0.03 -0.01 -0.01 -0.04 0.02 0.02 0.02 22 6 0.01 0.01 0.04 0.00 0.00 0.02 0.01 0.02 -0.01 23 1 0.13 0.13 0.35 -0.02 -0.02 -0.01 0.10 0.09 0.19 24 1 0.11 0.14 -0.28 0.09 0.11 -0.30 -0.04 -0.05 0.18 25 1 0.00 0.00 -0.01 -0.03 -0.03 0.00 0.03 0.03 0.00 26 1 -0.11 -0.11 -0.26 -0.11 -0.10 -0.36 0.04 0.03 0.17 27 1 -0.11 -0.15 0.31 -0.07 -0.12 0.25 0.02 0.05 -0.09 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 0.00 -0.01 0.00 -0.02 0.02 0.01 0.00 0.00 36 1 0.01 0.00 0.01 0.00 0.02 0.02 0.01 0.00 0.00 37 1 0.01 0.01 0.01 -0.15 -0.03 -0.20 0.08 0.01 0.20 38 1 0.01 0.01 -0.01 0.15 0.03 -0.20 0.08 0.01 -0.20 39 1 0.01 0.00 -0.06 -0.01 0.01 -0.24 0.18 0.05 -0.50 73 74 75 A' A" A' Frequencies -- 1260.3276 1271.2821 1294.0801 Red. masses -- 6.8627 1.5332 1.4172 Frc consts -- 6.4226 1.4599 1.3983 IR Inten -- 304.3522 1.1944 3.4287 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.02 -0.09 -0.04 0.02 -0.06 -0.05 0.01 2 6 0.00 0.00 -0.02 0.02 0.00 -0.06 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 -0.03 -0.03 0.05 0.00 0.00 -0.01 9 1 0.01 0.01 0.04 0.02 0.02 0.08 0.01 0.01 0.01 10 1 0.01 0.01 0.00 0.01 0.02 0.00 0.02 0.02 0.00 11 1 -0.01 -0.01 0.04 0.00 0.00 0.04 0.01 0.01 -0.04 12 1 -0.01 0.00 -0.01 0.01 0.01 0.02 -0.01 0.01 0.01 13 6 0.04 0.01 -0.04 0.08 0.05 0.01 0.06 0.03 -0.06 14 6 0.04 0.01 0.04 -0.08 -0.05 0.01 0.06 0.03 0.06 15 6 -0.03 -0.02 -0.02 0.09 0.04 0.02 -0.06 -0.05 -0.01 16 1 -0.15 0.06 -0.08 0.33 0.04 0.41 -0.28 0.06 -0.17 17 6 0.00 0.00 0.02 -0.02 0.00 -0.06 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 19 6 0.00 0.00 -0.01 0.00 -0.01 0.02 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 6 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.03 0.03 0.05 0.00 0.00 0.01 24 1 0.01 0.01 -0.04 -0.02 -0.02 0.08 0.01 0.01 -0.01 25 1 0.01 0.01 0.00 -0.01 -0.02 0.00 0.02 0.02 0.00 26 1 -0.01 -0.01 -0.04 0.00 0.00 0.04 0.01 0.01 0.04 27 1 -0.01 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.01 -0.01 28 6 -0.14 -0.07 -0.09 0.00 0.00 0.00 0.00 0.02 -0.02 29 6 -0.14 -0.07 0.09 0.00 0.00 0.00 0.00 0.02 0.02 30 6 0.33 0.21 0.16 0.00 0.00 0.00 -0.03 -0.04 -0.02 31 8 -0.03 -0.03 -0.08 0.00 0.00 0.00 0.01 0.01 0.00 32 8 -0.21 -0.13 0.00 0.00 0.00 0.00 0.02 0.02 0.00 33 6 0.33 0.21 -0.16 0.00 0.00 0.00 -0.03 -0.04 0.02 34 8 -0.03 -0.03 0.08 0.00 0.00 0.00 0.01 0.01 0.00 35 1 -0.18 -0.15 0.20 -0.01 -0.01 0.02 0.13 0.02 -0.08 36 1 -0.18 -0.15 -0.20 0.01 0.01 0.02 0.13 0.02 0.08 37 1 0.15 0.08 0.30 -0.26 -0.08 -0.32 0.29 0.10 0.50 38 1 0.15 0.08 -0.30 0.26 0.08 -0.32 0.29 0.10 -0.50 39 1 -0.15 0.06 0.08 -0.33 -0.04 0.41 -0.28 0.06 0.17 76 77 78 A' A" A" Frequencies -- 1318.5867 1328.4863 1335.5502 Red. masses -- 3.2391 2.6374 1.7347 Frc consts -- 3.3182 2.7425 1.8230 IR Inten -- 0.6710 23.5110 0.0100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.15 -0.02 0.02 0.12 0.00 0.00 -0.02 2 6 -0.11 -0.13 -0.13 -0.10 -0.11 -0.10 0.02 0.02 0.02 3 6 0.02 0.03 0.00 0.02 0.02 0.02 0.00 0.00 0.00 4 6 0.05 0.05 -0.03 0.04 0.05 -0.04 -0.01 -0.01 0.00 5 6 -0.03 -0.03 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 6 6 0.01 0.02 0.08 0.02 0.02 0.07 0.00 0.00 -0.01 7 6 0.04 0.04 -0.07 0.04 0.04 -0.06 -0.01 -0.01 0.01 8 1 0.07 0.07 -0.14 0.05 0.06 -0.10 -0.01 -0.01 0.03 9 1 -0.04 -0.04 -0.04 -0.04 -0.04 -0.06 0.01 0.01 0.01 10 1 0.02 0.02 0.00 0.02 0.02 0.00 0.01 0.01 0.00 11 1 -0.08 -0.08 0.33 -0.06 -0.07 0.26 0.01 0.01 -0.05 12 1 0.16 0.18 0.34 0.12 0.16 0.28 -0.02 -0.04 -0.06 13 6 0.02 0.00 0.08 -0.05 -0.03 -0.01 0.01 0.01 0.00 14 6 0.02 0.00 -0.08 0.05 0.03 -0.01 -0.01 -0.01 0.00 15 6 -0.05 0.01 -0.15 0.02 -0.02 0.12 0.00 0.00 -0.02 16 1 0.11 0.04 0.17 -0.17 -0.03 -0.21 0.04 0.00 0.04 17 6 -0.11 -0.13 0.13 0.10 0.11 -0.10 -0.02 -0.02 0.02 18 6 0.02 0.03 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 19 6 0.05 0.05 0.03 -0.04 -0.05 -0.04 0.01 0.01 0.00 20 6 -0.03 -0.03 0.00 0.03 0.03 0.00 0.00 0.00 0.00 21 6 0.01 0.02 -0.08 -0.02 -0.02 0.07 0.00 0.00 -0.01 22 6 0.04 0.04 0.07 -0.04 -0.04 -0.06 0.01 0.01 0.01 23 1 0.07 0.07 0.14 -0.05 -0.06 -0.10 0.01 0.01 0.03 24 1 -0.04 -0.04 0.04 0.04 0.04 -0.06 -0.01 -0.01 0.01 25 1 0.02 0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 26 1 -0.08 -0.08 -0.33 0.06 0.07 0.26 -0.01 -0.01 -0.05 27 1 0.16 0.18 -0.34 -0.12 -0.16 0.28 0.02 0.04 -0.06 28 6 0.01 0.00 0.00 0.03 0.03 0.02 0.12 0.09 0.07 29 6 0.01 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.09 0.07 30 6 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.04 0.01 0.02 31 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 32 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.04 -0.01 0.02 34 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.03 35 1 -0.01 0.01 0.00 0.07 0.05 -0.15 0.28 0.19 -0.58 36 1 -0.01 0.01 0.00 -0.07 -0.05 -0.15 -0.28 -0.19 -0.58 37 1 0.10 0.06 0.08 -0.10 -0.01 -0.30 0.00 0.00 0.03 38 1 0.10 0.06 -0.08 0.10 0.01 -0.30 0.00 0.00 0.03 39 1 0.11 0.04 -0.17 0.17 0.03 -0.21 -0.04 0.00 0.04 79 80 81 A' A" A" Frequencies -- 1371.6723 1371.8071 1380.3953 Red. masses -- 2.2366 2.2647 1.4831 Frc consts -- 2.4794 2.5110 1.6651 IR Inten -- 3.2482 0.0405 0.9010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 0.00 -0.03 0.03 0.01 -0.06 2 6 0.02 0.02 -0.01 -0.02 -0.02 0.02 -0.05 -0.06 0.04 3 6 -0.03 -0.04 -0.12 0.03 0.04 0.12 0.00 0.01 0.01 4 6 -0.02 -0.02 0.06 0.02 0.01 -0.07 0.02 0.02 -0.05 5 6 0.08 0.09 0.00 -0.08 -0.09 0.00 0.00 0.00 0.00 6 6 -0.02 -0.02 -0.06 0.02 0.03 0.06 0.03 0.03 0.04 7 6 -0.03 -0.03 0.11 0.03 0.03 -0.11 0.00 0.00 0.00 8 1 0.14 0.14 -0.34 -0.13 -0.13 0.32 0.09 0.09 -0.23 9 1 -0.04 -0.05 -0.11 0.04 0.05 0.10 -0.07 -0.08 -0.20 10 1 -0.19 -0.21 0.01 0.19 0.21 -0.01 -0.08 -0.09 0.00 11 1 -0.05 -0.04 0.14 0.05 0.04 -0.15 -0.07 -0.07 0.17 12 1 0.13 0.17 0.34 -0.13 -0.18 -0.34 0.06 0.06 0.13 13 6 0.00 0.00 0.01 0.01 0.01 0.00 0.06 0.03 -0.02 14 6 0.00 0.00 -0.01 -0.01 -0.01 0.00 -0.06 -0.03 -0.02 15 6 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.03 -0.01 -0.06 16 1 0.02 0.02 0.07 0.05 0.02 0.10 0.16 0.06 0.36 17 6 0.02 0.02 0.01 0.02 0.02 0.02 0.05 0.06 0.04 18 6 -0.03 -0.04 0.12 -0.03 -0.04 0.12 0.00 -0.01 0.01 19 6 -0.02 -0.02 -0.06 -0.02 -0.01 -0.07 -0.02 -0.02 -0.05 20 6 0.08 0.09 0.00 0.08 0.09 0.00 0.00 0.00 0.00 21 6 -0.02 -0.02 0.06 -0.02 -0.03 0.06 -0.03 -0.03 0.04 22 6 -0.03 -0.03 -0.11 -0.03 -0.03 -0.11 0.00 0.00 0.00 23 1 0.14 0.14 0.34 0.13 0.13 0.32 -0.09 -0.09 -0.23 24 1 -0.04 -0.05 0.11 -0.04 -0.05 0.10 0.07 0.08 -0.20 25 1 -0.19 -0.21 -0.01 -0.19 -0.21 -0.01 0.08 0.09 0.00 26 1 -0.05 -0.04 -0.14 -0.05 -0.04 -0.15 0.07 0.07 0.17 27 1 0.13 0.17 -0.34 0.13 0.18 -0.34 -0.06 -0.06 0.13 28 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.01 0.00 -0.01 -0.01 0.03 0.01 0.00 0.00 36 1 0.00 0.01 0.00 0.01 0.01 0.03 -0.01 0.00 0.00 37 1 0.03 0.01 0.04 0.04 0.00 0.09 0.13 0.03 0.33 38 1 0.03 0.01 -0.04 -0.04 0.00 0.09 -0.13 -0.03 0.33 39 1 0.02 0.02 -0.07 -0.05 -0.02 0.10 -0.16 -0.06 0.36 82 83 84 A' A' A" Frequencies -- 1400.7628 1416.6207 1494.4634 Red. masses -- 1.9953 3.1240 2.1908 Frc consts -- 2.3067 3.6937 2.8829 IR Inten -- 0.2137 1.9036 3.2648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.07 -0.02 0.02 -0.05 0.01 -0.01 -0.03 2 6 0.05 0.04 -0.04 -0.01 -0.02 0.02 0.07 0.08 0.00 3 6 0.00 0.00 -0.02 0.00 0.00 0.02 -0.02 -0.02 0.07 4 6 -0.02 -0.02 0.07 0.00 0.00 -0.03 0.00 -0.01 -0.09 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.05 0.05 -0.01 6 6 -0.03 -0.04 -0.06 0.02 0.02 0.02 0.01 0.01 0.11 7 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.03 -0.04 -0.05 8 1 -0.07 -0.08 0.21 0.04 0.03 -0.11 -0.08 -0.08 0.03 9 1 0.09 0.11 0.26 -0.04 -0.05 -0.12 -0.14 -0.17 -0.26 10 1 0.11 0.12 0.00 -0.05 -0.06 0.00 -0.28 -0.31 0.00 11 1 0.08 0.08 -0.19 -0.03 -0.03 0.06 -0.11 -0.12 0.18 12 1 -0.03 -0.05 -0.11 0.01 0.01 0.03 -0.10 -0.10 -0.09 13 6 0.02 0.00 0.10 0.01 0.01 -0.01 -0.05 -0.01 0.04 14 6 0.02 0.00 -0.10 0.01 0.01 0.01 0.05 0.01 0.04 15 6 -0.07 -0.02 -0.07 -0.02 0.02 0.05 -0.01 0.01 -0.03 16 1 0.14 0.03 0.37 -0.07 -0.13 -0.29 -0.01 -0.01 -0.06 17 6 0.05 0.04 0.04 -0.01 -0.02 -0.02 -0.07 -0.08 0.00 18 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.02 0.02 0.07 19 6 -0.02 -0.02 -0.07 0.00 0.00 0.03 0.00 0.01 -0.09 20 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.01 21 6 -0.03 -0.04 0.06 0.02 0.02 -0.02 -0.01 -0.01 0.11 22 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.03 0.04 -0.05 23 1 -0.07 -0.08 -0.21 0.04 0.03 0.11 0.08 0.08 0.03 24 1 0.09 0.11 -0.26 -0.04 -0.05 0.12 0.14 0.17 -0.26 25 1 0.11 0.12 0.00 -0.05 -0.06 0.00 0.28 0.31 0.00 26 1 0.08 0.08 0.19 -0.03 -0.03 -0.06 0.11 0.12 0.18 27 1 -0.03 -0.05 0.11 0.01 0.01 -0.03 0.10 0.10 -0.09 28 6 0.02 0.00 0.07 0.05 0.00 0.29 0.00 0.00 0.00 29 6 0.02 0.00 -0.07 0.05 0.00 -0.29 0.00 0.00 0.00 30 6 0.00 0.01 0.00 0.02 0.04 0.02 0.00 0.00 0.00 31 8 -0.01 0.00 0.01 -0.02 -0.01 0.03 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 33 6 0.00 0.01 0.00 0.02 0.04 -0.02 0.00 0.00 0.00 34 8 -0.01 0.00 -0.01 -0.02 -0.01 -0.03 0.00 0.00 0.00 35 1 -0.11 -0.03 0.05 -0.39 -0.18 0.20 -0.01 0.00 0.00 36 1 -0.11 -0.03 -0.05 -0.39 -0.18 -0.20 0.01 0.00 0.00 37 1 0.15 0.06 0.15 0.10 -0.01 0.14 -0.09 -0.01 -0.22 38 1 0.15 0.06 -0.15 0.10 -0.01 -0.14 0.09 0.01 -0.22 39 1 0.14 0.03 -0.37 -0.07 -0.13 0.29 0.01 0.01 -0.06 85 86 87 A' A" A' Frequencies -- 1505.8370 1541.8619 1546.1351 Red. masses -- 2.3093 2.1268 2.2133 Frc consts -- 3.0853 2.9790 3.1173 IR Inten -- 11.8115 33.3129 0.0528 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.03 0.02 -0.02 0.00 0.00 0.03 2 6 0.08 0.09 -0.01 -0.02 -0.02 -0.08 0.00 -0.01 -0.11 3 6 -0.03 -0.03 0.07 0.05 0.05 0.03 0.05 0.05 0.05 4 6 0.00 -0.01 -0.09 -0.04 -0.05 0.09 -0.05 -0.05 0.08 5 6 0.06 0.07 0.00 -0.01 -0.02 -0.06 0.00 0.00 -0.07 6 6 0.00 0.00 0.10 0.05 0.06 0.05 0.05 0.06 0.07 7 6 -0.03 -0.03 -0.07 -0.04 -0.04 0.07 -0.04 -0.05 0.05 8 1 -0.10 -0.11 0.11 0.11 0.11 -0.33 0.09 0.08 -0.31 9 1 -0.13 -0.15 -0.20 -0.06 -0.08 -0.25 -0.09 -0.11 -0.29 10 1 -0.28 -0.31 0.01 0.05 0.06 -0.08 0.00 0.00 -0.09 11 1 -0.12 -0.13 0.20 0.10 0.11 -0.31 0.09 0.09 -0.31 12 1 -0.09 -0.11 -0.09 -0.05 -0.07 -0.25 -0.07 -0.11 -0.30 13 6 0.00 0.00 0.06 -0.04 -0.01 0.04 0.00 0.00 0.01 14 6 0.00 0.00 -0.06 0.04 0.01 0.04 0.00 0.00 -0.01 15 6 -0.03 -0.02 -0.01 -0.03 -0.02 -0.02 0.00 0.00 -0.03 16 1 0.04 0.02 0.19 0.03 0.01 0.13 0.01 0.01 -0.01 17 6 0.08 0.09 0.01 0.02 0.02 -0.08 0.00 -0.01 0.11 18 6 -0.03 -0.03 -0.07 -0.05 -0.05 0.03 0.05 0.05 -0.05 19 6 0.00 -0.01 0.09 0.04 0.05 0.09 -0.05 -0.05 -0.08 20 6 0.06 0.07 0.00 0.01 0.02 -0.06 0.00 0.00 0.07 21 6 0.00 0.00 -0.10 -0.05 -0.06 0.05 0.05 0.06 -0.07 22 6 -0.03 -0.03 0.07 0.04 0.04 0.07 -0.04 -0.05 -0.05 23 1 -0.10 -0.11 -0.11 -0.11 -0.11 -0.33 0.09 0.08 0.31 24 1 -0.13 -0.15 0.20 0.06 0.08 -0.25 -0.09 -0.11 0.29 25 1 -0.28 -0.31 -0.01 -0.05 -0.06 -0.08 0.00 0.00 0.09 26 1 -0.12 -0.13 -0.20 -0.10 -0.11 -0.31 0.09 0.09 0.31 27 1 -0.09 -0.11 0.09 0.05 0.07 -0.25 -0.07 -0.11 0.30 28 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 29 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 36 1 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 37 1 0.07 0.02 0.07 -0.05 -0.01 -0.15 -0.01 0.01 -0.02 38 1 0.07 0.02 -0.07 0.05 0.01 -0.15 -0.01 0.01 0.02 39 1 0.04 0.02 -0.19 -0.03 -0.01 0.13 0.01 0.01 0.01 88 89 90 A" A' A" Frequencies -- 1574.8543 1605.0626 1638.3342 Red. masses -- 2.7821 3.7899 5.2036 Frc consts -- 4.0655 5.7526 8.2292 IR Inten -- 36.5143 4.5209 4.0692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.14 0.05 0.02 -0.14 0.04 0.02 -0.03 2 6 0.02 0.01 -0.07 0.00 0.00 0.03 -0.14 -0.15 0.01 3 6 0.02 0.02 0.03 0.00 -0.01 -0.03 0.08 0.09 0.07 4 6 -0.03 -0.04 0.03 0.01 0.01 0.02 -0.09 -0.10 0.04 5 6 0.04 0.04 -0.03 -0.03 -0.03 -0.01 0.17 0.19 0.00 6 6 0.00 0.00 0.05 0.02 0.02 0.01 -0.10 -0.11 -0.04 7 6 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.09 0.09 -0.07 8 1 -0.01 -0.02 -0.02 0.01 0.00 -0.04 -0.02 -0.02 0.22 9 1 -0.06 -0.07 -0.11 0.00 0.00 -0.04 -0.02 -0.02 0.18 10 1 -0.09 -0.10 -0.03 0.05 0.06 -0.01 -0.24 -0.26 0.02 11 1 0.01 0.01 -0.10 0.03 0.03 -0.03 -0.03 -0.04 -0.15 12 1 -0.05 -0.09 -0.18 0.03 0.05 0.07 -0.02 -0.03 -0.20 13 6 0.13 0.04 -0.11 -0.07 0.00 0.30 -0.03 -0.01 0.02 14 6 -0.13 -0.04 -0.11 -0.07 0.00 -0.30 0.03 0.01 0.02 15 6 0.10 0.03 0.14 0.05 0.02 0.14 -0.04 -0.02 -0.03 16 1 -0.08 -0.02 -0.28 -0.10 -0.12 -0.39 0.04 0.02 0.17 17 6 -0.02 -0.01 -0.07 0.00 0.00 -0.03 0.14 0.15 0.01 18 6 -0.02 -0.02 0.03 0.00 -0.01 0.03 -0.08 -0.09 0.07 19 6 0.03 0.04 0.03 0.01 0.01 -0.02 0.09 0.10 0.04 20 6 -0.04 -0.04 -0.03 -0.03 -0.03 0.01 -0.17 -0.19 0.00 21 6 0.00 0.00 0.05 0.02 0.02 -0.01 0.10 0.11 -0.04 22 6 0.01 0.01 -0.02 -0.01 -0.01 0.00 -0.09 -0.09 -0.07 23 1 0.01 0.02 -0.02 0.01 0.00 0.04 0.02 0.02 0.22 24 1 0.06 0.07 -0.11 0.00 0.00 0.04 0.02 0.02 0.18 25 1 0.09 0.10 -0.03 0.05 0.06 0.01 0.24 0.26 0.02 26 1 -0.01 -0.01 -0.10 0.03 0.03 0.03 0.03 0.04 -0.15 27 1 0.05 0.09 -0.18 0.03 0.05 -0.07 0.02 0.03 -0.20 28 6 0.00 0.00 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 35 1 0.01 -0.01 0.00 0.02 0.07 -0.03 0.00 0.00 0.00 36 1 -0.01 0.01 0.00 0.02 0.07 0.03 0.00 0.00 0.00 37 1 0.17 0.00 0.46 0.29 0.02 0.30 -0.01 0.00 -0.07 38 1 -0.17 0.00 0.46 0.29 0.02 -0.30 0.01 0.00 -0.07 39 1 0.08 0.02 -0.28 -0.10 -0.12 0.39 -0.04 -0.02 0.17 91 92 93 A' A' A" Frequencies -- 1638.6926 1660.9234 1660.9592 Red. masses -- 5.1138 5.4459 5.4482 Frc consts -- 8.0907 8.8516 8.8556 IR Inten -- 2.7881 0.4159 0.1654 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.03 0.01 0.01 0.00 0.01 0.00 -0.02 2 6 -0.13 -0.15 0.01 0.00 -0.01 -0.14 0.00 0.00 0.14 3 6 0.08 0.09 0.06 0.04 0.05 0.20 -0.03 -0.05 -0.20 4 6 -0.09 -0.10 0.05 0.03 0.03 -0.20 -0.03 -0.03 0.20 5 6 0.16 0.18 -0.01 0.00 0.01 0.10 0.00 -0.01 -0.10 6 6 -0.09 -0.11 -0.03 -0.04 -0.05 -0.19 0.03 0.04 0.19 7 6 0.09 0.09 -0.08 -0.03 -0.03 0.20 0.04 0.03 -0.21 8 1 -0.03 -0.02 0.22 0.13 0.13 -0.21 -0.13 -0.13 0.22 9 1 -0.03 -0.03 0.16 0.11 0.13 0.18 -0.11 -0.13 -0.17 10 1 -0.23 -0.26 0.01 -0.01 0.00 0.11 0.00 0.00 -0.11 11 1 -0.02 -0.03 -0.16 -0.11 -0.13 0.18 0.11 0.13 -0.19 12 1 -0.01 -0.02 -0.19 -0.12 -0.15 -0.21 0.12 0.15 0.21 13 6 -0.01 0.00 0.02 -0.01 0.00 0.05 0.00 0.00 0.00 14 6 -0.01 0.00 -0.02 -0.01 0.00 -0.05 0.00 0.00 0.00 15 6 0.03 0.02 0.03 0.01 0.01 0.00 -0.01 0.00 -0.02 16 1 -0.04 -0.04 -0.20 0.00 -0.01 -0.05 0.01 0.00 0.01 17 6 -0.13 -0.15 -0.01 0.00 -0.01 0.14 0.00 0.00 0.14 18 6 0.08 0.09 -0.06 0.04 0.05 -0.20 0.03 0.05 -0.20 19 6 -0.09 -0.10 -0.05 0.03 0.03 0.20 0.03 0.03 0.20 20 6 0.16 0.18 0.01 0.00 0.01 -0.10 0.00 0.01 -0.10 21 6 -0.09 -0.11 0.03 -0.04 -0.05 0.19 -0.03 -0.04 0.19 22 6 0.09 0.09 0.08 -0.03 -0.03 -0.20 -0.04 -0.03 -0.21 23 1 -0.03 -0.02 -0.22 0.13 0.13 0.21 0.13 0.13 0.22 24 1 -0.03 -0.03 -0.16 0.11 0.13 -0.18 0.11 0.13 -0.17 25 1 -0.23 -0.26 -0.01 -0.01 0.00 -0.11 0.00 0.00 -0.11 26 1 -0.02 -0.03 0.16 -0.11 -0.13 -0.18 -0.11 -0.13 -0.19 27 1 -0.01 -0.02 0.19 -0.12 -0.15 0.21 -0.12 -0.15 0.21 28 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 29 6 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 36 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 37 1 0.01 0.00 0.01 0.03 0.01 0.03 -0.01 0.01 -0.01 38 1 0.01 0.00 -0.01 0.03 0.01 -0.03 0.01 -0.01 -0.01 39 1 -0.04 -0.04 0.20 0.00 -0.01 0.05 -0.01 0.00 0.01 94 95 96 A" A' A' Frequencies -- 1844.9379 1901.6539 3163.9811 Red. masses -- 12.8097 12.6054 1.0870 Frc consts -- 25.6893 26.8578 6.4110 IR Inten -- 449.5641 257.8903 5.2760 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.00 0.01 -0.01 0.04 0.04 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 0.02 0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 15 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.04 0.04 -0.02 16 1 0.02 -0.02 0.01 0.00 0.00 -0.01 -0.44 -0.48 0.26 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.02 -0.02 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.02 28 6 -0.03 -0.02 -0.05 -0.04 -0.01 -0.04 0.00 0.00 0.00 29 6 0.03 0.02 -0.05 -0.04 -0.01 0.04 0.00 0.00 0.00 30 6 -0.28 -0.09 0.50 0.25 0.08 -0.53 0.00 0.00 0.00 31 8 0.16 0.05 -0.34 -0.15 -0.04 0.32 0.00 0.00 0.00 32 8 0.00 0.00 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 33 6 0.28 0.09 0.50 0.25 0.08 0.53 0.00 0.00 0.00 34 8 -0.16 -0.05 -0.34 -0.15 -0.04 -0.32 0.00 0.00 0.00 35 1 -0.05 -0.04 0.10 0.07 0.02 -0.12 0.00 0.00 0.00 36 1 0.05 0.04 0.10 0.07 0.02 0.12 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.06 0.03 -0.04 38 1 0.00 0.01 0.00 0.00 0.00 -0.01 0.06 0.03 0.04 39 1 -0.02 0.02 0.01 0.00 0.00 0.01 -0.44 -0.48 -0.26 97 98 99 A" A" A' Frequencies -- 3165.8360 3177.5298 3181.8008 Red. masses -- 1.0887 1.0855 1.0861 Frc consts -- 6.4291 6.4574 6.4784 IR Inten -- 1.3138 35.4743 0.5373 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.02 0.02 0.02 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 -0.02 0.01 -0.02 -0.03 0.02 4 6 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -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 0.02 0.02 0.02 0.01 0.01 0.01 -0.02 -0.03 -0.02 9 1 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.06 0.07 -0.06 10 1 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.01 0.21 11 1 0.02 0.02 0.01 -0.09 -0.11 -0.08 -0.22 -0.26 -0.18 12 1 -0.06 -0.06 0.05 0.17 0.19 -0.16 0.29 0.33 -0.26 13 6 -0.02 -0.01 -0.01 0.04 0.02 0.02 0.01 0.01 0.01 14 6 0.02 0.01 -0.01 -0.04 -0.02 0.02 0.01 0.01 -0.01 15 6 -0.03 -0.04 0.02 -0.02 -0.02 0.01 0.00 0.00 0.00 16 1 0.39 0.43 -0.24 0.19 0.21 -0.11 -0.03 -0.04 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 0.02 0.02 0.01 -0.02 -0.03 -0.02 19 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.02 -0.02 0.02 -0.01 -0.01 0.01 -0.02 -0.03 0.02 24 1 0.01 0.01 0.00 -0.01 -0.01 -0.01 0.06 0.07 0.06 25 1 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.01 -0.21 26 1 -0.02 -0.02 0.01 0.09 0.11 -0.08 -0.22 -0.26 0.18 27 1 0.06 0.06 0.05 -0.17 -0.19 -0.16 0.29 0.33 0.26 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.24 -0.11 0.14 0.43 0.19 -0.25 -0.14 -0.06 0.08 38 1 0.24 0.11 0.14 -0.43 -0.19 -0.25 -0.14 -0.06 -0.08 39 1 -0.39 -0.43 -0.24 -0.19 -0.21 -0.11 -0.03 -0.04 -0.02 100 101 102 A" A' A" Frequencies -- 3184.2603 3190.0029 3191.5403 Red. masses -- 1.0848 1.0878 1.0869 Frc consts -- 6.4805 6.5220 6.5229 IR Inten -- 0.7228 0.5910 0.1271 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 0.02 0.02 -0.01 0.01 0.01 -0.01 0.02 0.02 -0.02 4 6 -0.02 -0.02 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.03 6 6 0.01 0.01 -0.01 -0.02 -0.02 0.02 -0.02 -0.02 0.02 7 6 0.00 -0.01 0.00 0.01 0.01 0.01 0.01 0.02 0.01 8 1 0.05 0.06 0.04 -0.14 -0.16 -0.11 -0.16 -0.18 -0.13 9 1 -0.10 -0.11 0.09 0.22 0.24 -0.20 0.24 0.25 -0.21 10 1 0.00 -0.01 -0.28 0.00 0.01 0.38 0.00 0.01 0.33 11 1 0.23 0.27 0.19 -0.07 -0.09 -0.06 0.01 0.02 0.01 12 1 -0.20 -0.22 0.18 -0.15 -0.17 0.14 -0.20 -0.23 0.18 13 6 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.01 14 6 -0.02 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 0.05 -0.02 0.01 0.01 -0.01 0.02 0.03 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 -0.02 -0.01 0.01 0.01 0.01 -0.02 -0.02 -0.02 19 6 0.02 0.02 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.03 21 6 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 0.02 0.02 0.02 22 6 0.00 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.01 23 1 -0.05 -0.06 0.04 -0.14 -0.16 0.11 0.16 0.18 -0.13 24 1 0.10 0.11 0.09 0.22 0.24 0.20 -0.24 -0.25 -0.21 25 1 0.00 0.01 -0.28 0.00 0.01 -0.38 0.00 -0.01 0.33 26 1 -0.23 -0.27 0.19 -0.07 -0.09 0.06 -0.01 -0.02 0.01 27 1 0.20 0.22 0.18 -0.15 -0.17 -0.14 0.20 0.23 0.18 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.26 0.11 -0.15 0.20 0.09 -0.12 0.12 0.05 -0.07 38 1 -0.26 -0.11 -0.15 0.20 0.09 0.12 -0.12 -0.05 -0.07 39 1 -0.04 -0.05 -0.02 0.01 0.01 0.01 -0.02 -0.03 -0.01 103 104 105 A' A" A' Frequencies -- 3196.1352 3198.9972 3199.8392 Red. masses -- 1.0903 1.0907 1.0911 Frc consts -- 6.5623 6.5766 6.5821 IR Inten -- 2.3811 15.2074 16.5818 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 0.02 0.02 -0.01 0.02 0.02 -0.01 4 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 6 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.01 0.01 -0.01 7 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 -0.02 -0.02 -0.01 8 1 -0.15 -0.16 -0.12 0.23 0.26 0.18 0.20 0.22 0.16 9 1 0.16 0.17 -0.14 -0.15 -0.16 0.13 -0.10 -0.11 0.09 10 1 0.00 0.00 -0.01 0.00 0.01 0.29 0.00 0.01 0.31 11 1 0.15 0.18 0.13 -0.17 -0.20 -0.15 -0.12 -0.14 -0.10 12 1 -0.03 -0.03 0.03 -0.18 -0.20 0.16 -0.19 -0.21 0.17 13 6 0.04 0.02 0.02 0.00 0.00 0.00 0.02 0.01 0.01 14 6 0.04 0.02 -0.02 0.00 0.00 0.00 0.02 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 1 -0.04 -0.05 0.03 -0.02 -0.02 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.02 0.02 0.01 19 6 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.03 21 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 22 6 0.01 0.01 -0.01 0.02 0.02 -0.02 -0.02 -0.02 0.01 23 1 -0.15 -0.16 0.12 -0.23 -0.26 0.18 0.20 0.22 -0.16 24 1 0.16 0.17 0.14 0.15 0.16 0.13 -0.10 -0.11 -0.09 25 1 0.00 0.00 0.01 0.00 -0.01 0.29 0.00 0.01 -0.31 26 1 0.15 0.18 -0.13 0.17 0.20 -0.15 -0.12 -0.14 0.10 27 1 -0.03 -0.03 -0.03 0.18 0.20 0.16 -0.19 -0.21 -0.17 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.43 -0.19 0.25 0.05 0.02 -0.03 -0.26 -0.12 0.15 38 1 -0.43 -0.19 -0.25 -0.05 -0.02 -0.03 -0.26 -0.12 -0.15 39 1 -0.04 -0.05 -0.03 0.02 0.02 0.01 0.00 0.00 0.00 106 107 108 A" A' A" Frequencies -- 3206.5894 3206.7584 3215.6516 Red. masses -- 1.0942 1.0941 1.0978 Frc consts -- 6.6288 6.6291 6.6884 IR Inten -- 19.2834 53.5878 43.7248 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 4 6 -0.02 -0.02 -0.02 0.02 0.02 0.02 -0.01 -0.01 -0.01 5 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.03 6 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.02 0.02 -0.02 7 6 -0.02 -0.02 -0.02 0.02 0.02 0.02 0.02 0.02 0.01 8 1 0.24 0.27 0.19 -0.24 -0.26 -0.19 -0.18 -0.20 -0.15 9 1 0.13 0.13 -0.11 -0.13 -0.14 0.12 -0.26 -0.27 0.23 10 1 0.00 0.01 0.28 0.00 -0.01 -0.26 0.00 0.02 0.38 11 1 0.23 0.27 0.19 -0.23 -0.27 -0.19 0.13 0.16 0.11 12 1 0.11 0.13 -0.11 -0.12 -0.14 0.11 0.06 0.06 -0.05 13 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 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 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.01 0.01 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.01 19 6 0.02 0.02 -0.02 0.02 0.02 -0.02 0.01 0.01 -0.01 20 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 21 6 0.01 0.01 0.01 0.01 0.01 0.01 -0.02 -0.02 -0.02 22 6 0.02 0.02 -0.02 0.02 0.02 -0.02 -0.02 -0.02 0.01 23 1 -0.24 -0.27 0.19 -0.24 -0.26 0.19 0.18 0.20 -0.15 24 1 -0.13 -0.13 -0.11 -0.13 -0.14 -0.12 0.26 0.27 0.23 25 1 0.00 -0.01 0.28 0.00 -0.01 0.26 0.00 -0.02 0.38 26 1 -0.23 -0.27 0.19 -0.23 -0.27 0.19 -0.13 -0.16 0.11 27 1 -0.11 -0.13 -0.11 -0.12 -0.14 -0.11 -0.06 -0.06 -0.05 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.03 -0.01 0.02 -0.07 -0.03 0.04 0.00 0.00 0.00 38 1 0.03 0.01 0.02 -0.07 -0.03 -0.04 0.00 0.00 0.00 39 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 109 110 111 A' A" A' Frequencies -- 3215.7925 3257.3442 3269.4600 Red. masses -- 1.0979 1.0900 1.0973 Frc consts -- 6.6892 6.8138 6.9107 IR Inten -- 2.9995 2.1616 0.0146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.18 -0.20 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.26 -0.27 0.23 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.02 0.38 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.14 0.16 0.11 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.18 -0.20 0.15 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.26 -0.27 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.02 -0.38 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.14 0.16 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.06 0.06 0.05 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.03 0.04 -0.03 0.03 0.04 -0.04 29 6 0.00 0.00 0.00 -0.03 -0.04 -0.03 0.03 0.04 0.04 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.30 0.49 0.41 -0.30 -0.49 -0.41 36 1 0.00 0.00 0.00 -0.30 -0.49 0.41 -0.30 -0.49 0.41 37 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 8 and mass 15.99491 Atom 32 has atomic number 8 and mass 15.99491 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Molecular mass: 304.10994 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2952.921335 12750.979875 14551.485367 X 0.000000 0.999410 0.034334 Y 0.000000 -0.034334 0.999410 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02933 0.00679 0.00595 Rotational constants (GHZ): 0.61117 0.14154 0.12402 1 imaginary frequencies ignored. Zero-point vibrational energy 806282.0 (Joules/Mol) 192.70603 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 41.56 56.43 68.25 76.90 91.27 (Kelvin) 110.58 181.14 200.40 200.48 238.31 247.01 255.07 340.04 399.80 460.19 557.50 572.16 598.83 599.32 606.69 624.10 671.73 753.84 765.41 801.74 867.16 873.73 894.93 911.65 912.22 995.79 1016.34 1016.92 1025.97 1065.20 1094.39 1109.66 1121.64 1156.93 1220.60 1226.06 1226.43 1269.54 1284.08 1292.33 1302.45 1333.03 1334.89 1358.86 1390.50 1390.70 1409.64 1434.68 1435.11 1441.04 1462.03 1462.47 1502.20 1520.06 1524.02 1542.75 1548.26 1593.76 1604.04 1616.08 1719.40 1719.56 1751.09 1753.62 1760.43 1798.42 1813.33 1829.09 1861.89 1897.15 1911.39 1921.56 1973.53 1973.72 1986.08 2015.38 2038.20 2150.20 2166.56 2218.39 2224.54 2265.86 2309.32 2357.19 2357.71 2389.70 2389.75 2654.45 2736.05 4552.26 4554.93 4571.75 4577.90 4581.43 4589.70 4591.91 4598.52 4602.64 4603.85 4613.56 4613.80 4626.60 4626.80 4686.59 4704.02 Zero-point correction= 0.307097 (Hartree/Particle) Thermal correction to Energy= 0.325677 Thermal correction to Enthalpy= 0.326621 Thermal correction to Gibbs Free Energy= 0.258594 Sum of electronic and zero-point Energies= -997.066845 Sum of electronic and thermal Energies= -997.048264 Sum of electronic and thermal Enthalpies= -997.047320 Sum of electronic and thermal Free Energies= -997.115348 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 204.365 73.340 143.176 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.033 Rotational 0.889 2.981 34.659 Vibrational 202.588 67.378 65.483 Vibration 1 0.593 1.984 5.905 Vibration 2 0.594 1.981 5.298 Vibration 3 0.595 1.979 4.922 Vibration 4 0.596 1.976 4.686 Vibration 5 0.597 1.972 4.347 Vibration 6 0.599 1.965 3.970 Vibration 7 0.611 1.927 3.008 Vibration 8 0.615 1.914 2.814 Vibration 9 0.615 1.914 2.813 Vibration 10 0.624 1.885 2.484 Vibration 11 0.626 1.877 2.417 Vibration 12 0.628 1.870 2.357 Vibration 13 0.655 1.785 1.830 Vibration 14 0.679 1.714 1.547 Vibration 15 0.706 1.636 1.311 Vibration 16 0.756 1.497 1.010 Vibration 17 0.764 1.475 0.971 Vibration 18 0.779 1.435 0.905 Vibration 19 0.780 1.434 0.904 Vibration 20 0.784 1.423 0.886 Vibration 21 0.795 1.397 0.846 Vibration 22 0.824 1.324 0.746 Vibration 23 0.879 1.197 0.601 Vibration 24 0.887 1.179 0.583 Vibration 25 0.913 1.124 0.529 Vibration 26 0.961 1.026 0.445 Vibration 27 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.113610-118 -118.944584 -273.880025 Total V=0 0.204056D+23 22.309750 51.370097 Vib (Bot) 0.650455-134 -134.186783 -308.976485 Vib (Bot) 1 0.716827D+01 0.855414 1.969664 Vib (Bot) 2 0.527591D+01 0.722298 1.663152 Vib (Bot) 3 0.435923D+01 0.639410 1.472295 Vib (Bot) 4 0.386654D+01 0.587323 1.352360 Vib (Bot) 5 0.325413D+01 0.512435 1.179925 Vib (Bot) 6 0.268092D+01 0.428283 0.986159 Vib (Bot) 7 0.162096D+01 0.209773 0.483019 Vib (Bot) 8 0.146010D+01 0.164384 0.378507 Vib (Bot) 9 0.145952D+01 0.164209 0.378105 Vib (Bot) 10 0.121841D+01 0.085793 0.197545 Vib (Bot) 11 0.117322D+01 0.069378 0.159750 Vib (Bot) 12 0.113397D+01 0.054603 0.125729 Vib (Bot) 13 0.831037D+00 -0.080380 -0.185081 Vib (Bot) 14 0.692682D+00 -0.159466 -0.367185 Vib (Bot) 15 0.587780D+00 -0.230785 -0.531402 Vib (Bot) 16 0.464163D+00 -0.333329 -0.767519 Vib (Bot) 17 0.448964D+00 -0.347788 -0.800812 Vib (Bot) 18 0.423101D+00 -0.373556 -0.860144 Vib (Bot) 19 0.422647D+00 -0.374022 -0.861218 Vib (Bot) 20 0.415879D+00 -0.381033 -0.877360 Vib (Bot) 21 0.400500D+00 -0.397398 -0.915042 Vib (Bot) 22 0.362229D+00 -0.441017 -1.015478 Vib (Bot) 23 0.306958D+00 -0.512921 -1.181044 Vib (Bot) 24 0.300067D+00 -0.522782 -1.203750 Vib (Bot) 25 0.279668D+00 -0.553358 -1.274153 Vib (Bot) 26 0.247057D+00 -0.607202 -1.398135 Vib (Bot) 27 0.244046D+00 -0.612529 -1.410400 Vib (V=0) 0.116829D+08 7.067551 16.273637 Vib (V=0) 1 0.768569D+01 0.885683 2.039360 Vib (V=0) 2 0.579955D+01 0.763395 1.757781 Vib (V=0) 3 0.488781D+01 0.689114 1.586744 Vib (V=0) 4 0.439874D+01 0.643328 1.481317 Vib (V=0) 5 0.379232D+01 0.578905 1.332978 Vib (V=0) 6 0.322714D+01 0.508818 1.171597 Vib (V=0) 7 0.219632D+01 0.341696 0.786785 Vib (V=0) 8 0.204334D+01 0.310341 0.714586 Vib (V=0) 9 0.204279D+01 0.310223 0.714314 Vib (V=0) 10 0.181701D+01 0.259358 0.597193 Vib (V=0) 11 0.177532D+01 0.249276 0.573980 Vib (V=0) 12 0.173931D+01 0.240378 0.553491 Vib (V=0) 13 0.146986D+01 0.167275 0.385165 Vib (V=0) 14 0.135429D+01 0.131711 0.303276 Vib (V=0) 15 0.127168D+01 0.104377 0.240337 Vib (V=0) 16 0.118224D+01 0.072705 0.167409 Vib (V=0) 17 0.117199D+01 0.068923 0.158702 Vib (V=0) 18 0.115499D+01 0.062579 0.144093 Vib (V=0) 19 0.115470D+01 0.062469 0.143839 Vib (V=0) 20 0.115035D+01 0.060830 0.140066 Vib (V=0) 21 0.114062D+01 0.057143 0.131576 Vib (V=0) 22 0.111742D+01 0.048217 0.111024 Vib (V=0) 23 0.108671D+01 0.036112 0.083151 Vib (V=0) 24 0.108313D+01 0.034680 0.079855 Vib (V=0) 25 0.107290D+01 0.030559 0.070365 Vib (V=0) 26 0.105771D+01 0.024365 0.056104 Vib (V=0) 27 0.105638D+01 0.023820 0.054848 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.208450D+09 8.319001 19.155208 Rotational 0.837911D+07 6.923198 15.941252 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012478 0.000012774 0.000003750 2 6 0.000006447 0.000004376 -0.000005655 3 6 -0.000007097 0.000002106 -0.000002613 4 6 -0.000002122 0.000005388 -0.000001522 5 6 -0.000001113 0.000001977 -0.000000586 6 6 -0.000003899 -0.000004953 -0.000002312 7 6 -0.000002923 -0.000004959 0.000004308 8 1 -0.000002708 -0.000009308 -0.000000225 9 1 -0.000002008 -0.000007116 0.000000000 10 1 -0.000001844 0.000000534 -0.000000127 11 1 -0.000000984 0.000007706 -0.000001781 12 1 0.000000975 0.000007500 -0.000001224 13 6 -0.000010387 0.000003045 -0.000004293 14 6 -0.000010634 0.000003345 0.000003364 15 6 -0.000012178 0.000012410 -0.000005533 16 1 -0.000000903 -0.000007935 -0.000002528 17 6 0.000006081 0.000004821 0.000005699 18 6 -0.000007245 0.000002286 0.000001978 19 6 -0.000002202 0.000005486 0.000000956 20 6 -0.000001144 0.000002014 0.000000357 21 6 -0.000004052 -0.000004766 0.000002437 22 6 -0.000002652 -0.000005288 -0.000004086 23 1 -0.000002740 -0.000009269 0.000000778 24 1 -0.000002022 -0.000007099 0.000000427 25 1 -0.000001847 0.000000538 -0.000000034 26 1 -0.000001077 0.000007820 0.000001106 27 1 0.000000913 0.000007575 0.000000694 28 6 0.000008777 0.000003151 -0.000036643 29 6 0.000006407 0.000006030 0.000036773 30 6 0.000024134 0.000002956 0.000013839 31 8 0.000006164 0.000001639 0.000005027 32 8 -0.000005807 -0.000022936 0.000000712 33 6 0.000024982 0.000001925 -0.000012445 34 8 0.000006479 0.000001256 -0.000004732 35 1 0.000008869 -0.000011708 -0.000005178 36 1 0.000008488 -0.000011245 0.000006638 37 1 -0.000002719 0.000002742 -0.000002193 38 1 -0.000002848 0.000002898 0.000001792 39 1 -0.000001084 -0.000007715 0.000003078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036773 RMS 0.000008193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026352 RMS 0.000003928 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02555 0.00149 0.00307 0.00570 0.00711 Eigenvalues --- 0.00910 0.01174 0.01410 0.01547 0.01554 Eigenvalues --- 0.01685 0.01703 0.01703 0.01744 0.01753 Eigenvalues --- 0.01773 0.01984 0.02129 0.02142 0.02249 Eigenvalues --- 0.02274 0.02325 0.02329 0.02450 0.02458 Eigenvalues --- 0.02647 0.02652 0.02713 0.02713 0.02787 Eigenvalues --- 0.02789 0.03030 0.03199 0.03716 0.03758 Eigenvalues --- 0.04128 0.04612 0.04833 0.05004 0.05667 Eigenvalues --- 0.06156 0.06394 0.07563 0.09394 0.09582 Eigenvalues --- 0.11100 0.11107 0.11608 0.11728 0.12086 Eigenvalues --- 0.12158 0.12229 0.12464 0.12553 0.12677 Eigenvalues --- 0.12917 0.13092 0.13160 0.13515 0.14375 Eigenvalues --- 0.16855 0.19063 0.19066 0.19172 0.19354 Eigenvalues --- 0.19360 0.19693 0.19708 0.21614 0.21741 Eigenvalues --- 0.23583 0.25175 0.26787 0.28888 0.29488 Eigenvalues --- 0.29519 0.31703 0.32491 0.33290 0.35088 Eigenvalues --- 0.35492 0.35714 0.35769 0.35941 0.35951 Eigenvalues --- 0.36041 0.36119 0.36190 0.36251 0.36257 Eigenvalues --- 0.36334 0.36378 0.36538 0.37060 0.37432 Eigenvalues --- 0.37501 0.39433 0.40522 0.42080 0.42095 Eigenvalues --- 0.42561 0.42996 0.46690 0.46698 0.47175 Eigenvalues --- 0.47190 0.48874 0.51310 0.51322 0.90626 Eigenvalues --- 0.91497 Eigenvectors required to have negative eigenvalues: R3 R22 D11 D50 D100 1 0.54899 0.54899 0.16606 -0.16606 0.15280 D102 D12 D53 D114 D109 1 -0.15280 0.15029 -0.15029 -0.12482 0.12482 Angle between quadratic step and forces= 60.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020823 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.71D-09 for atom 39. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78214 -0.00001 0.00000 -0.00003 -0.00003 2.78212 R2 2.66655 0.00000 0.00000 -0.00001 -0.00001 2.66654 R3 4.17809 0.00000 0.00000 0.00005 0.00005 4.17814 R4 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R5 2.66054 -0.00001 0.00000 -0.00002 -0.00002 2.66052 R6 2.65646 0.00000 0.00000 0.00001 0.00001 2.65646 R7 2.62990 0.00000 0.00000 0.00000 0.00000 2.62990 R8 2.05393 0.00000 0.00000 0.00001 0.00001 2.05394 R9 2.64166 0.00000 0.00000 0.00000 0.00000 2.64166 R10 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R11 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R12 2.05319 0.00000 0.00000 0.00000 0.00000 2.05319 R13 2.63246 0.00000 0.00000 -0.00001 -0.00001 2.63246 R14 2.05282 0.00000 0.00000 0.00000 0.00000 2.05282 R15 2.05258 0.00000 0.00000 0.00000 0.00000 2.05259 R16 2.61450 0.00000 0.00000 -0.00002 -0.00002 2.61448 R17 2.05480 0.00000 0.00000 0.00001 0.00001 2.05481 R18 2.66655 0.00000 0.00000 -0.00001 -0.00001 2.66654 R19 2.05480 0.00000 0.00000 0.00001 0.00001 2.05481 R20 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R21 2.78214 -0.00001 0.00000 -0.00003 -0.00003 2.78212 R22 4.17809 0.00000 0.00000 0.00005 0.00005 4.17814 R23 2.66054 -0.00001 0.00000 -0.00002 -0.00002 2.66052 R24 2.65646 0.00000 0.00000 0.00001 0.00001 2.65646 R25 2.62990 0.00000 0.00000 0.00000 0.00000 2.62990 R26 2.05393 0.00000 0.00000 0.00001 0.00001 2.05394 R27 2.64166 0.00000 0.00000 0.00000 0.00000 2.64166 R28 2.05354 0.00000 0.00000 0.00000 0.00000 2.05354 R29 2.63680 0.00000 0.00000 0.00000 0.00000 2.63680 R30 2.05319 0.00000 0.00000 0.00000 0.00000 2.05319 R31 2.63246 0.00000 0.00000 -0.00001 -0.00001 2.63246 R32 2.05282 0.00000 0.00000 0.00000 0.00000 2.05282 R33 2.05258 0.00000 0.00000 0.00000 0.00000 2.05259 R34 2.66462 0.00003 0.00000 0.00009 0.00009 2.66470 R35 2.80034 -0.00001 0.00000 -0.00003 -0.00003 2.80031 R36 2.04268 0.00000 0.00000 0.00001 0.00001 2.04269 R37 2.80034 -0.00001 0.00000 -0.00003 -0.00003 2.80031 R38 2.04268 0.00000 0.00000 0.00001 0.00001 2.04269 R39 2.27129 0.00000 0.00000 0.00000 0.00000 2.27130 R40 2.64645 0.00002 0.00000 0.00005 0.00005 2.64651 R41 2.64645 0.00002 0.00000 0.00005 0.00005 2.64651 R42 2.27129 0.00000 0.00000 0.00000 0.00000 2.27130 A1 2.13711 0.00000 0.00000 -0.00002 -0.00002 2.13709 A2 1.88116 0.00000 0.00000 0.00001 0.00001 1.88117 A3 1.99238 0.00000 0.00000 0.00000 0.00000 1.99238 A4 1.72787 0.00000 0.00000 -0.00008 -0.00008 1.72779 A5 2.03902 0.00000 0.00000 0.00005 0.00005 2.03907 A6 1.53525 0.00000 0.00000 0.00003 0.00003 1.53528 A7 2.13143 0.00000 0.00000 0.00000 0.00000 2.13143 A8 2.08736 0.00000 0.00000 -0.00001 -0.00001 2.08735 A9 2.06438 0.00000 0.00000 0.00001 0.00001 2.06439 A10 2.10787 0.00000 0.00000 -0.00001 -0.00001 2.10787 A11 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A12 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A13 2.09827 0.00000 0.00000 0.00000 0.00000 2.09828 A14 2.08924 0.00000 0.00000 -0.00001 -0.00001 2.08923 A15 2.09566 0.00000 0.00000 0.00001 0.00001 2.09566 A16 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A17 2.09643 0.00000 0.00000 0.00000 0.00000 2.09644 A18 2.09811 0.00000 0.00000 0.00000 0.00000 2.09810 A19 2.09654 0.00000 0.00000 -0.00001 -0.00001 2.09653 A20 2.09788 0.00000 0.00000 0.00000 0.00000 2.09789 A21 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A22 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A23 2.08292 0.00000 0.00000 -0.00001 -0.00001 2.08291 A24 2.08980 0.00000 0.00000 0.00001 0.00001 2.08981 A25 2.15813 0.00000 0.00000 0.00000 0.00000 2.15813 A26 2.06266 0.00000 0.00000 -0.00003 -0.00003 2.06264 A27 2.05448 0.00000 0.00000 0.00002 0.00002 2.05450 A28 2.15813 0.00000 0.00000 0.00000 0.00000 2.15813 A29 2.05448 0.00000 0.00000 0.00002 0.00002 2.05450 A30 2.06266 0.00000 0.00000 -0.00003 -0.00003 2.06264 A31 2.03902 0.00000 0.00000 0.00005 0.00005 2.03907 A32 2.13711 0.00000 0.00000 -0.00002 -0.00002 2.13709 A33 1.72787 0.00000 0.00000 -0.00008 -0.00008 1.72779 A34 1.99238 0.00000 0.00000 0.00000 0.00000 1.99238 A35 1.53525 0.00000 0.00000 0.00003 0.00003 1.53528 A36 1.88116 0.00000 0.00000 0.00001 0.00001 1.88117 A37 2.13143 0.00000 0.00000 0.00000 0.00000 2.13143 A38 2.08736 0.00000 0.00000 -0.00001 -0.00001 2.08735 A39 2.06438 0.00000 0.00000 0.00001 0.00001 2.06439 A40 2.10787 0.00000 0.00000 -0.00001 -0.00001 2.10787 A41 2.09304 0.00000 0.00000 0.00000 0.00000 2.09304 A42 2.08220 0.00000 0.00000 0.00000 0.00000 2.08220 A43 2.09827 0.00000 0.00000 0.00000 0.00000 2.09828 A44 2.08924 0.00000 0.00000 -0.00001 -0.00001 2.08923 A45 2.09566 0.00000 0.00000 0.00001 0.00001 2.09566 A46 2.08860 0.00000 0.00000 0.00000 0.00000 2.08860 A47 2.09643 0.00000 0.00000 0.00000 0.00000 2.09644 A48 2.09811 0.00000 0.00000 0.00000 0.00000 2.09810 A49 2.09654 0.00000 0.00000 -0.00001 -0.00001 2.09653 A50 2.09788 0.00000 0.00000 0.00000 0.00000 2.09789 A51 2.08875 0.00000 0.00000 0.00000 0.00000 2.08875 A52 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A53 2.08292 0.00000 0.00000 -0.00001 -0.00001 2.08291 A54 2.08980 0.00000 0.00000 0.00001 0.00001 2.08981 A55 1.92588 0.00000 0.00000 -0.00002 -0.00002 1.92586 A56 1.71516 -0.00001 0.00000 -0.00014 -0.00014 1.71502 A57 1.59675 0.00001 0.00000 0.00029 0.00029 1.59704 A58 1.86767 0.00000 0.00000 0.00001 0.00001 1.86768 A59 2.18690 0.00000 0.00000 -0.00010 -0.00010 2.18680 A60 2.07653 0.00000 0.00000 -0.00001 -0.00001 2.07652 A61 1.92588 0.00000 0.00000 -0.00002 -0.00002 1.92586 A62 1.71516 -0.00001 0.00000 -0.00014 -0.00014 1.71502 A63 1.59675 0.00001 0.00000 0.00029 0.00029 1.59704 A64 1.86767 0.00000 0.00000 0.00001 0.00001 1.86768 A65 2.18690 0.00000 0.00000 -0.00010 -0.00010 2.18680 A66 2.07653 0.00000 0.00000 -0.00001 -0.00001 2.07652 A67 2.28171 0.00000 0.00000 0.00000 0.00000 2.28171 A68 1.88366 0.00000 0.00000 0.00001 0.00001 1.88367 A69 2.11768 0.00000 0.00000 -0.00001 -0.00001 2.11766 A70 1.89848 0.00000 0.00000 0.00003 0.00003 1.89851 A71 1.88366 0.00000 0.00000 0.00001 0.00001 1.88367 A72 2.28171 0.00000 0.00000 0.00000 0.00000 2.28171 A73 2.11768 0.00000 0.00000 -0.00001 -0.00001 2.11766 D1 -0.52183 0.00000 0.00000 -0.00021 -0.00021 -0.52204 D2 2.62493 0.00000 0.00000 -0.00019 -0.00019 2.62473 D3 1.45894 0.00000 0.00000 -0.00032 -0.00032 1.45862 D4 -1.67750 0.00000 0.00000 -0.00031 -0.00031 -1.67780 D5 3.13284 0.00000 0.00000 -0.00028 -0.00028 3.13256 D6 -0.00359 0.00000 0.00000 -0.00027 -0.00027 -0.00385 D7 3.07102 0.00000 0.00000 0.00003 0.00003 3.07105 D8 0.06752 0.00000 0.00000 0.00014 0.00014 0.06766 D9 1.01420 0.00000 0.00000 0.00010 0.00010 1.01430 D10 -1.98929 0.00000 0.00000 0.00020 0.00020 -1.98909 D11 -0.59637 0.00000 0.00000 0.00009 0.00009 -0.59628 D12 2.68332 0.00000 0.00000 0.00020 0.00020 2.68352 D13 -3.09498 0.00000 0.00000 0.00000 0.00000 -3.09498 D14 1.23929 0.00000 0.00000 0.00006 0.00006 1.23934 D15 -0.84760 0.00000 0.00000 0.00003 0.00003 -0.84757 D16 -0.85382 0.00000 0.00000 -0.00006 -0.00006 -0.85389 D17 -2.80275 0.00000 0.00000 -0.00001 -0.00001 -2.80275 D18 1.39356 0.00000 0.00000 -0.00003 -0.00003 1.39352 D19 1.18551 0.00000 0.00000 -0.00001 -0.00001 1.18550 D20 -0.76341 0.00000 0.00000 0.00005 0.00005 -0.76337 D21 -2.85030 0.00000 0.00000 0.00002 0.00002 -2.85027 D22 3.12519 0.00000 0.00000 -0.00004 -0.00004 3.12515 D23 -0.02989 0.00000 0.00000 -0.00004 -0.00004 -0.02993 D24 -0.02150 0.00000 0.00000 -0.00005 -0.00005 -0.02156 D25 3.10661 0.00000 0.00000 -0.00006 -0.00006 3.10655 D26 -3.12260 0.00000 0.00000 0.00005 0.00005 -3.12254 D27 0.01896 0.00000 0.00000 0.00005 0.00005 0.01902 D28 0.02396 0.00000 0.00000 0.00007 0.00007 0.02403 D29 -3.11767 0.00000 0.00000 0.00007 0.00007 -3.11760 D30 0.00638 0.00000 0.00000 0.00000 0.00000 0.00638 D31 3.14111 0.00000 0.00000 -0.00002 -0.00002 3.14109 D32 -3.12181 0.00000 0.00000 0.00000 0.00000 -3.12181 D33 0.01291 0.00000 0.00000 -0.00001 -0.00001 0.01290 D34 0.00685 0.00000 0.00000 0.00004 0.00004 0.00689 D35 3.13873 0.00000 0.00000 0.00001 0.00001 3.13874 D36 -3.12785 0.00000 0.00000 0.00006 0.00006 -3.12779 D37 0.00403 0.00000 0.00000 0.00003 0.00003 0.00406 D38 -0.00445 0.00000 0.00000 -0.00002 -0.00002 -0.00447 D39 3.12995 0.00000 0.00000 -0.00002 -0.00002 3.12993 D40 -3.13631 0.00000 0.00000 0.00000 0.00000 -3.13631 D41 -0.00192 0.00000 0.00000 0.00001 0.00001 -0.00191 D42 -0.01126 0.00000 0.00000 -0.00003 -0.00003 -0.01129 D43 3.13037 0.00000 0.00000 -0.00003 -0.00003 3.13034 D44 3.13750 0.00000 0.00000 -0.00004 -0.00004 3.13746 D45 -0.00406 0.00000 0.00000 -0.00004 -0.00004 -0.00410 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.00410 0.00000 0.00000 0.00011 0.00011 -3.00399 D48 3.00410 0.00000 0.00000 -0.00011 -0.00011 3.00399 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.59637 0.00000 0.00000 -0.00009 -0.00009 0.59628 D51 -3.07102 0.00000 0.00000 -0.00003 -0.00003 -3.07105 D52 -1.01420 0.00000 0.00000 -0.00010 -0.00010 -1.01430 D53 -2.68332 0.00000 0.00000 -0.00020 -0.00020 -2.68352 D54 -0.06752 0.00000 0.00000 -0.00014 -0.00014 -0.06766 D55 1.98929 0.00000 0.00000 -0.00020 -0.00020 1.98909 D56 0.52183 0.00000 0.00000 0.00021 0.00021 0.52204 D57 -2.62493 0.00000 0.00000 0.00019 0.00019 -2.62473 D58 -3.13284 0.00000 0.00000 0.00028 0.00028 -3.13256 D59 0.00359 0.00000 0.00000 0.00027 0.00027 0.00385 D60 -1.45894 0.00000 0.00000 0.00032 0.00032 -1.45862 D61 1.67750 0.00000 0.00000 0.00031 0.00031 1.67780 D62 0.85382 0.00000 0.00000 0.00006 0.00006 0.85389 D63 2.80275 0.00000 0.00000 0.00001 0.00001 2.80275 D64 -1.39356 0.00000 0.00000 0.00003 0.00003 -1.39352 D65 -1.18551 0.00000 0.00000 0.00001 0.00001 -1.18550 D66 0.76341 0.00000 0.00000 -0.00005 -0.00005 0.76337 D67 2.85030 0.00000 0.00000 -0.00002 -0.00002 2.85027 D68 3.09498 0.00000 0.00000 0.00000 0.00000 3.09498 D69 -1.23929 0.00000 0.00000 -0.00006 -0.00006 -1.23934 D70 0.84760 0.00000 0.00000 -0.00003 -0.00003 0.84757 D71 -3.12519 0.00000 0.00000 0.00004 0.00004 -3.12515 D72 0.02989 0.00000 0.00000 0.00004 0.00004 0.02993 D73 0.02150 0.00000 0.00000 0.00005 0.00005 0.02156 D74 -3.10661 0.00000 0.00000 0.00006 0.00006 -3.10655 D75 3.12260 0.00000 0.00000 -0.00005 -0.00005 3.12254 D76 -0.01896 0.00000 0.00000 -0.00005 -0.00005 -0.01902 D77 -0.02396 0.00000 0.00000 -0.00007 -0.00007 -0.02403 D78 3.11767 0.00000 0.00000 -0.00007 -0.00007 3.11760 D79 -0.00638 0.00000 0.00000 0.00000 0.00000 -0.00638 D80 -3.14111 0.00000 0.00000 0.00002 0.00002 -3.14109 D81 3.12181 0.00000 0.00000 0.00000 0.00000 3.12181 D82 -0.01291 0.00000 0.00000 0.00001 0.00001 -0.01290 D83 -0.00685 0.00000 0.00000 -0.00004 -0.00004 -0.00689 D84 -3.13873 0.00000 0.00000 -0.00001 -0.00001 -3.13874 D85 3.12785 0.00000 0.00000 -0.00006 -0.00006 3.12779 D86 -0.00403 0.00000 0.00000 -0.00003 -0.00003 -0.00406 D87 0.00445 0.00000 0.00000 0.00002 0.00002 0.00447 D88 -3.12995 0.00000 0.00000 0.00002 0.00002 -3.12993 D89 3.13631 0.00000 0.00000 0.00000 0.00000 3.13631 D90 0.00192 0.00000 0.00000 -0.00001 -0.00001 0.00191 D91 0.01126 0.00000 0.00000 0.00003 0.00003 0.01129 D92 -3.13037 0.00000 0.00000 0.00003 0.00003 -3.13034 D93 -3.13750 0.00000 0.00000 0.00004 0.00004 -3.13746 D94 0.00406 0.00000 0.00000 0.00004 0.00004 0.00410 D95 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D96 1.84823 -0.00001 0.00000 -0.00016 -0.00016 1.84806 D97 -1.87177 -0.00001 0.00000 -0.00032 -0.00032 -1.87209 D98 -1.84823 0.00001 0.00000 0.00016 0.00016 -1.84806 D99 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D100 2.56319 0.00000 0.00000 -0.00016 -0.00016 2.56303 D101 1.87177 0.00001 0.00000 0.00032 0.00032 1.87209 D102 -2.56319 0.00000 0.00000 0.00016 0.00016 -2.56303 D103 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D104 -1.87275 0.00000 0.00000 -0.00013 -0.00013 -1.87288 D105 1.25061 0.00000 0.00000 -0.00021 -0.00021 1.25040 D106 0.12255 0.00000 0.00000 -0.00020 -0.00020 0.12235 D107 -3.03727 0.00000 0.00000 -0.00029 -0.00029 -3.03756 D108 2.72894 -0.00001 0.00000 -0.00038 -0.00038 2.72856 D109 -0.43088 -0.00001 0.00000 -0.00047 -0.00047 -0.43135 D110 -1.25061 0.00000 0.00000 0.00021 0.00021 -1.25040 D111 1.87275 0.00000 0.00000 0.00013 0.00013 1.87288 D112 3.03727 0.00000 0.00000 0.00029 0.00029 3.03756 D113 -0.12255 0.00000 0.00000 0.00020 0.00020 -0.12235 D114 0.43088 0.00001 0.00000 0.00047 0.00047 0.43135 D115 -2.72894 0.00001 0.00000 0.00038 0.00038 -2.72856 D116 0.20212 0.00000 0.00000 -0.00033 -0.00033 0.20179 D117 -2.95564 -0.00001 0.00000 -0.00041 -0.00041 -2.95605 D118 -0.20212 0.00000 0.00000 0.00033 0.00033 -0.20179 D119 2.95564 0.00001 0.00000 0.00041 0.00041 2.95605 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000874 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-2.737848D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4722 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,29) 2.2109 -DE/DX = 0.0 ! ! R4 R(1,39) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4079 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4057 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3917 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0869 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3979 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3953 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0865 -DE/DX = 0.0 ! ! R13 R(6,7) 1.393 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0863 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0862 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3835 -DE/DX = 0.0 ! ! R17 R(13,38) 1.0874 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4111 -DE/DX = 0.0 ! ! R19 R(14,37) 1.0874 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0875 -DE/DX = 0.0 ! ! R21 R(15,17) 1.4722 -DE/DX = 0.0 ! ! R22 R(15,28) 2.2109 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4079 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4057 -DE/DX = 0.0 ! ! R25 R(18,19) 1.3917 -DE/DX = 0.0 ! ! R26 R(18,27) 1.0869 -DE/DX = 0.0 ! ! R27 R(19,20) 1.3979 -DE/DX = 0.0 ! ! R28 R(19,26) 1.0867 -DE/DX = 0.0 ! ! R29 R(20,21) 1.3953 -DE/DX = 0.0 ! ! R30 R(20,25) 1.0865 -DE/DX = 0.0 ! ! R31 R(21,22) 1.393 -DE/DX = 0.0 ! ! R32 R(21,24) 1.0863 -DE/DX = 0.0 ! ! R33 R(22,23) 1.0862 -DE/DX = 0.0 ! ! R34 R(28,29) 1.4101 -DE/DX = 0.0 ! ! R35 R(28,33) 1.4819 -DE/DX = 0.0 ! ! R36 R(28,36) 1.0809 -DE/DX = 0.0 ! ! R37 R(29,30) 1.4819 -DE/DX = 0.0 ! ! R38 R(29,35) 1.0809 -DE/DX = 0.0 ! ! R39 R(30,31) 1.2019 -DE/DX = 0.0 ! ! R40 R(30,32) 1.4004 -DE/DX = 0.0 ! ! R41 R(32,33) 1.4004 -DE/DX = 0.0 ! ! R42 R(33,34) 1.2019 -DE/DX = 0.0 ! ! A1 A(2,1,13) 122.4475 -DE/DX = 0.0 ! ! A2 A(2,1,29) 107.7825 -DE/DX = 0.0 ! ! A3 A(2,1,39) 114.1549 -DE/DX = 0.0 ! ! A4 A(13,1,29) 98.9995 -DE/DX = 0.0 ! ! A5 A(13,1,39) 116.8271 -DE/DX = 0.0 ! ! A6 A(29,1,39) 87.9631 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.122 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.5971 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.2803 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7723 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.9222 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.301 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2222 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7044 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0722 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.668 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1169 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2128 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1227 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1997 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6763 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.9205 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.3425 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.7369 -DE/DX = 0.0 ! ! A25 A(1,13,14) 123.6518 -DE/DX = 0.0 ! ! A26 A(1,13,38) 118.182 -DE/DX = 0.0 ! ! A27 A(14,13,38) 117.7132 -DE/DX = 0.0 ! ! A28 A(13,14,15) 123.6518 -DE/DX = 0.0 ! ! A29 A(13,14,37) 117.7132 -DE/DX = 0.0 ! ! A30 A(15,14,37) 118.182 -DE/DX = 0.0 ! ! A31 A(14,15,16) 116.8271 -DE/DX = 0.0 ! ! A32 A(14,15,17) 122.4475 -DE/DX = 0.0 ! ! A33 A(14,15,28) 98.9995 -DE/DX = 0.0 ! ! A34 A(16,15,17) 114.1549 -DE/DX = 0.0 ! ! A35 A(16,15,28) 87.9631 -DE/DX = 0.0 ! ! A36 A(17,15,28) 107.7825 -DE/DX = 0.0 ! ! A37 A(15,17,18) 122.122 -DE/DX = 0.0 ! ! A38 A(15,17,22) 119.5971 -DE/DX = 0.0 ! ! A39 A(18,17,22) 118.2803 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.7723 -DE/DX = 0.0 ! ! A41 A(17,18,27) 119.9222 -DE/DX = 0.0 ! ! A42 A(19,18,27) 119.301 -DE/DX = 0.0 ! ! A43 A(18,19,20) 120.2222 -DE/DX = 0.0 ! ! A44 A(18,19,26) 119.7044 -DE/DX = 0.0 ! ! A45 A(20,19,26) 120.0722 -DE/DX = 0.0 ! ! A46 A(19,20,21) 119.668 -DE/DX = 0.0 ! ! A47 A(19,20,25) 120.1169 -DE/DX = 0.0 ! ! A48 A(21,20,25) 120.2128 -DE/DX = 0.0 ! ! A49 A(20,21,22) 120.1227 -DE/DX = 0.0 ! ! A50 A(20,21,24) 120.1997 -DE/DX = 0.0 ! ! A51 A(22,21,24) 119.6763 -DE/DX = 0.0 ! ! A52 A(17,22,21) 120.9205 -DE/DX = 0.0 ! ! A53 A(17,22,23) 119.3425 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.7369 -DE/DX = 0.0 ! ! A55 A(15,28,29) 110.3448 -DE/DX = 0.0 ! ! A56 A(15,28,33) 98.2714 -DE/DX = 0.0 ! ! A57 A(15,28,36) 91.4868 -DE/DX = 0.0 ! ! A58 A(29,28,33) 107.0095 -DE/DX = 0.0 ! ! A59 A(29,28,36) 125.2999 -DE/DX = 0.0 ! ! A60 A(33,28,36) 118.9764 -DE/DX = 0.0 ! ! A61 A(1,29,28) 110.3448 -DE/DX = 0.0 ! ! A62 A(1,29,30) 98.2714 -DE/DX = 0.0 ! ! A63 A(1,29,35) 91.4868 -DE/DX = 0.0 ! ! A64 A(28,29,30) 107.0095 -DE/DX = 0.0 ! ! A65 A(28,29,35) 125.2999 -DE/DX = 0.0 ! ! A66 A(30,29,35) 118.9764 -DE/DX = 0.0 ! ! A67 A(29,30,31) 130.7321 -DE/DX = 0.0 ! ! A68 A(29,30,32) 107.926 -DE/DX = 0.0 ! ! A69 A(31,30,32) 121.3339 -DE/DX = 0.0 ! ! A70 A(30,32,33) 108.775 -DE/DX = 0.0 ! ! A71 A(28,33,32) 107.926 -DE/DX = 0.0 ! ! A72 A(28,33,34) 130.7321 -DE/DX = 0.0 ! ! A73 A(32,33,34) 121.3339 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -29.8984 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 150.3973 -DE/DX = 0.0 ! ! D3 D(29,1,2,3) 83.5909 -DE/DX = 0.0 ! ! D4 D(29,1,2,7) -96.1134 -DE/DX = 0.0 ! ! D5 D(39,1,2,3) 179.4988 -DE/DX = 0.0 ! ! D6 D(39,1,2,7) -0.2055 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 175.9562 -DE/DX = 0.0 ! ! D8 D(2,1,13,38) 3.8686 -DE/DX = 0.0 ! ! D9 D(29,1,13,14) 58.1096 -DE/DX = 0.0 ! ! D10 D(29,1,13,38) -113.9781 -DE/DX = 0.0 ! ! D11 D(39,1,13,14) -34.1696 -DE/DX = 0.0 ! ! D12 D(39,1,13,38) 153.7427 -DE/DX = 0.0 ! ! D13 D(2,1,29,28) -177.3291 -DE/DX = 0.0 ! ! D14 D(2,1,29,30) 71.0059 -DE/DX = 0.0 ! ! D15 D(2,1,29,35) -48.5636 -DE/DX = 0.0 ! ! D16 D(13,1,29,28) -48.9206 -DE/DX = 0.0 ! ! D17 D(13,1,29,30) -160.5855 -DE/DX = 0.0 ! ! D18 D(13,1,29,35) 79.8449 -DE/DX = 0.0 ! ! D19 D(39,1,29,28) 67.9246 -DE/DX = 0.0 ! ! D20 D(39,1,29,30) -43.7404 -DE/DX = 0.0 ! ! D21 D(39,1,29,35) -163.3099 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 179.0599 -DE/DX = 0.0 ! ! D23 D(1,2,3,12) -1.7124 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) -1.232 -DE/DX = 0.0 ! ! D25 D(7,2,3,12) 177.9957 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) -178.9117 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) 1.0865 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) 1.3727 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) -178.6292 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) 0.3657 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) 179.9724 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -178.8668 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) 0.7399 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.3927 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) 179.8361 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) -179.2126 -DE/DX = 0.0 ! ! D37 D(11,4,5,10) 0.2308 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -0.2547 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) 179.3327 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) -179.6975 -DE/DX = 0.0 ! ! D41 D(10,5,6,9) -0.1101 -DE/DX = 0.0 ! ! D42 D(5,6,7,2) -0.645 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) 179.3568 -DE/DX = 0.0 ! ! D44 D(9,6,7,2) 179.7653 -DE/DX = 0.0 ! ! D45 D(9,6,7,8) -0.2328 -DE/DX = 0.0 ! ! D46 D(1,13,14,15) 0.0 -DE/DX = 0.0 ! ! D47 D(1,13,14,37) -172.1222 -DE/DX = 0.0 ! ! D48 D(38,13,14,15) 172.1222 -DE/DX = 0.0 ! ! D49 D(38,13,14,37) 0.0 -DE/DX = 0.0 ! ! D50 D(13,14,15,16) 34.1696 -DE/DX = 0.0 ! ! D51 D(13,14,15,17) -175.9562 -DE/DX = 0.0 ! ! D52 D(13,14,15,28) -58.1096 -DE/DX = 0.0 ! ! D53 D(37,14,15,16) -153.7427 -DE/DX = 0.0 ! ! D54 D(37,14,15,17) -3.8686 -DE/DX = 0.0 ! ! D55 D(37,14,15,28) 113.9781 -DE/DX = 0.0 ! ! D56 D(14,15,17,18) 29.8984 -DE/DX = 0.0 ! ! D57 D(14,15,17,22) -150.3973 -DE/DX = 0.0 ! ! D58 D(16,15,17,18) -179.4988 -DE/DX = 0.0 ! ! D59 D(16,15,17,22) 0.2055 -DE/DX = 0.0 ! ! D60 D(28,15,17,18) -83.5909 -DE/DX = 0.0 ! ! D61 D(28,15,17,22) 96.1134 -DE/DX = 0.0 ! ! D62 D(14,15,28,29) 48.9206 -DE/DX = 0.0 ! ! D63 D(14,15,28,33) 160.5855 -DE/DX = 0.0 ! ! D64 D(14,15,28,36) -79.8449 -DE/DX = 0.0 ! ! D65 D(16,15,28,29) -67.9246 -DE/DX = 0.0 ! ! D66 D(16,15,28,33) 43.7404 -DE/DX = 0.0 ! ! D67 D(16,15,28,36) 163.3099 -DE/DX = 0.0 ! ! D68 D(17,15,28,29) 177.3291 -DE/DX = 0.0 ! ! D69 D(17,15,28,33) -71.0059 -DE/DX = 0.0 ! ! D70 D(17,15,28,36) 48.5636 -DE/DX = 0.0 ! ! D71 D(15,17,18,19) -179.0599 -DE/DX = 0.0 ! ! D72 D(15,17,18,27) 1.7124 -DE/DX = 0.0 ! ! D73 D(22,17,18,19) 1.232 -DE/DX = 0.0 ! ! D74 D(22,17,18,27) -177.9957 -DE/DX = 0.0 ! ! D75 D(15,17,22,21) 178.9117 -DE/DX = 0.0 ! ! D76 D(15,17,22,23) -1.0865 -DE/DX = 0.0 ! ! D77 D(18,17,22,21) -1.3727 -DE/DX = 0.0 ! ! D78 D(18,17,22,23) 178.6292 -DE/DX = 0.0 ! ! D79 D(17,18,19,20) -0.3657 -DE/DX = 0.0 ! ! D80 D(17,18,19,26) -179.9724 -DE/DX = 0.0 ! ! D81 D(27,18,19,20) 178.8668 -DE/DX = 0.0 ! ! D82 D(27,18,19,26) -0.7399 -DE/DX = 0.0 ! ! D83 D(18,19,20,21) -0.3927 -DE/DX = 0.0 ! ! D84 D(18,19,20,25) -179.8361 -DE/DX = 0.0 ! ! D85 D(26,19,20,21) 179.2126 -DE/DX = 0.0 ! ! D86 D(26,19,20,25) -0.2308 -DE/DX = 0.0 ! ! D87 D(19,20,21,22) 0.2547 -DE/DX = 0.0 ! ! D88 D(19,20,21,24) -179.3327 -DE/DX = 0.0 ! ! D89 D(25,20,21,22) 179.6975 -DE/DX = 0.0 ! ! D90 D(25,20,21,24) 0.1101 -DE/DX = 0.0 ! ! D91 D(20,21,22,17) 0.645 -DE/DX = 0.0 ! ! D92 D(20,21,22,23) -179.3568 -DE/DX = 0.0 ! ! D93 D(24,21,22,17) -179.7653 -DE/DX = 0.0 ! ! D94 D(24,21,22,23) 0.2328 -DE/DX = 0.0 ! ! D95 D(15,28,29,1) 0.0 -DE/DX = 0.0 ! ! D96 D(15,28,29,30) 105.8956 -DE/DX = 0.0 ! ! D97 D(15,28,29,35) -107.2443 -DE/DX = 0.0 ! ! D98 D(33,28,29,1) -105.8956 -DE/DX = 0.0 ! ! D99 D(33,28,29,30) 0.0 -DE/DX = 0.0 ! ! D100 D(33,28,29,35) 146.8601 -DE/DX = 0.0 ! ! D101 D(36,28,29,1) 107.2443 -DE/DX = 0.0 ! ! D102 D(36,28,29,30) -146.8601 -DE/DX = 0.0 ! ! D103 D(36,28,29,35) 0.0 -DE/DX = 0.0 ! ! D104 D(15,28,33,32) -107.3007 -DE/DX = 0.0 ! ! D105 D(15,28,33,34) 71.6549 -DE/DX = 0.0 ! ! D106 D(29,28,33,32) 7.0215 -DE/DX = 0.0 ! ! D107 D(29,28,33,34) -174.0229 -DE/DX = 0.0 ! ! D108 D(36,28,33,32) 156.3566 -DE/DX = 0.0 ! ! D109 D(36,28,33,34) -24.6878 -DE/DX = 0.0 ! ! D110 D(1,29,30,31) -71.6549 -DE/DX = 0.0 ! ! D111 D(1,29,30,32) 107.3007 -DE/DX = 0.0 ! ! D112 D(28,29,30,31) 174.0229 -DE/DX = 0.0 ! ! D113 D(28,29,30,32) -7.0215 -DE/DX = 0.0 ! ! D114 D(35,29,30,31) 24.6878 -DE/DX = 0.0 ! ! D115 D(35,29,30,32) -156.3566 -DE/DX = 0.0 ! ! D116 D(29,30,32,33) 11.5806 -DE/DX = 0.0 ! ! D117 D(31,30,32,33) -169.3459 -DE/DX = 0.0 ! ! D118 D(30,32,33,28) -11.5806 -DE/DX = 0.0 ! ! D119 D(30,32,33,34) 169.3459 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C20H16O3\BESSELMAN\24-Mar-20 18\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C20H16O3 TS B\\0,1\C,-0.043495606,-0.0351306485,-0.0269971158\C, -0.0214227894,-0.0383170852,1.4450815419\C,1.1814834315,-0.0763277697, 2.1756609194\C,1.1702643694,-0.0587322722,3.5671899573\C,-0.0426276341 ,-0.0104901167,4.2605240955\C,-1.2436117062,0.0116734167,3.550526221\C ,-1.2327984522,-0.0088215374,2.1576787429\H,-2.1716142617,-0.001961743 7,1.6114488904\H,-2.1913954661,0.0382175635,4.0806827396\H,-0.04947983 2,0.0004942738,5.346946456\H,2.1090435499,-0.0891441772,4.1136853189\H ,2.1322753794,-0.132655609,1.6520548085\C,0.9949916194,0.5282881638,-0 .7985162623\C,1.039590122,0.4741121382,-2.1802693511\C,0.051514887,-0. 1505446333,-2.9706170698\H,-0.9726433381,-0.096930391,-2.6088551859\C, 0.1683171716,-0.2688036798,-4.4334516337\C,1.4156676728,-0.3608030484, -5.0798472235\C,1.4941133466,-0.4521277778,-6.4663156156\C,0.328505798 6,-0.4613244089,-7.2379508994\C,-0.9156413644,-0.3867285161,-6.6106676 819\C,-0.9945842135,-0.2981922548,-5.2226869818\H,-1.9666019867,-0.251 0003798,-4.7402518998\H,-1.8272529884,-0.404124467,-7.2011981295\H,0.3 916475319,-0.5353651378,-8.3200840921\H,2.4660522046,-0.522820397,-6.9 471750792\H,2.3306278077,-0.3736041972,-4.4933102722\C,0.1627958442,-2 .1872343044,-2.1175004422\C,0.1173424326,-2.1320197782,-0.7092605189\C ,-1.2303783381,-2.5931335058,-0.3006276893\O,-1.690280904,-2.803060021 4,0.7897963736\O,-2.0005218936,-2.7540995754,-1.4591636208\C,-1.156977 3338,-2.682297367,-2.5747413611\O,-1.5462444647,-2.9780282686,-3.67274 79566\H,0.9546586589,-2.3119521188,-0.0497475212\H,1.0403820605,-2.416 0846104,-2.7056343339\H,1.9450582426,0.822840177,-2.6710383909\H,1.867 8589844,0.9166179665,-0.2792470254\H,-1.0420971339,-0.012561401,-0.457 0341319\\Version=EM64L-G09RevD.01\State=1-A'\HF=-997.3739414\RMSD=3.97 9e-09\RMSF=8.193e-06\ZeroPoint=0.3070966\Thermal=0.325677\Dipole=1.611 7148,1.3509152,-0.000946\DipoleDeriv=0.0308222,-0.1878727,-0.1229469,- 0.0091789,0.0747393,0.2913124,0.0135743,0.1947925,0.7991059,-0.056798, 0.0164841,-0.0108911,0.0032454,-0.0126086,-0.1086318,-0.0085691,-0.005 0902,-0.0175357,0.0237036,0.0169119,0.0816457,-0.0102214,-0.1022529,0. 0402973,-0.0776478,0.0075293,-0.0029278,0.1034788,0.0313333,0.2755738, -0.0090159,-0.1075868,-0.0148678,0.1079165,-0.0287586,-0.1314536,-0.03 32325,-0.0236137,-0.0996846,-0.0041875,-0.0964992,-0.0074092,-0.000714 5,-0.0295979,0.0294234,0.1023831,-0.0159544,-0.1931936,0.0043715,-0.08 62673,0.0366066,-0.1367009,0.0157891,0.0245417,0.0394668,-0.0445819,-0 .0598702,0.031534,-0.0803194,-0.0332755,0.1150173,-0.0351067,-0.115223 1,-0.0208122,0.0064702,-0.0789487,-0.0054854,0.0987766,0.0110843,-0.08 40707,0.0114323,0.0223928,-0.061674,0.0137716,0.1012789,0.0035523,0.10 8644,0.0008918,0.0644345,-0.0135009,-0.0078187,0.0649762,0.0020243,-0. 00139,0.0012689,0.1103785,-0.0054149,0.0006243,-0.0099581,-0.1378676,- 0.0699611,-0.0006791,-0.1089598,0.0076347,0.1084695,0.000969,-0.068586 7,-0.0063578,-0.0157683,-0.0439437,0.0153349,0.0856988,0.0093483,0.094 5449,-0.0115387,0.0935751,0.0038903,0.045085,0.0647415,0.1906973,0.263 3179,0.063021,-0.1499448,-0.1390688,0.0345933,-0.1449447,-0.1993574,0. 0833802,0.160684,-0.2581105,0.0519326,-0.1275201,0.1364045,-0.0201162, 0.1499115,-0.2404208,0.0265625,-0.1686212,0.0858441,0.0046898,0.040792 ,-0.2316873,-0.0644785,-0.1465292,0.8373129,-0.0493763,0.0136534,0.050 0164,0.0020797,0.0863556,0.0518485,0.0229077,-0.0124898,-0.0655153,-0. 0578543,0.0168563,0.0072658,-0.0031626,-0.0037181,0.1075952,0.0062475, 0.0051272,-0.02537,0.023874,0.0107322,-0.0811088,-0.0016926,-0.1053577 ,-0.0326452,0.0797356,0.0013995,0.0000067,0.1271934,0.0084895,-0.26031 34,-0.0176444,-0.1043492,0.0109268,-0.090049,0.0269634,-0.1584055,-0.0 395004,-0.0180851,0.0969715,-0.005071,-0.0928929,0.0169659,-0.0032704, 0.0381075,0.032085,0.0808417,0.0001081,0.1973318,0.0172512,-0.0896378, -0.0260997,0.1393694,-0.0064914,0.0494537,0.0423243,-0.0414303,0.07359 27,0.0207331,-0.0752438,0.0316957,-0.106716,0.0290636,-0.1231558,-0.03 11009,0.0134004,0.0746483,0.0018846,0.0965875,-0.0166183,0.0806905,-0. 0162087,0.0348704,-0.0507604,0.0050969,-0.1047734,-0.0012614,0.1089245 ,-0.0104105,-0.0672788,0.0045172,-0.0190129,0.0640921,0.0026201,0.0142 731,0.0020036,0.1100667,-0.0139329,0.0123125,-0.0093454,-0.1366718,-0. 0811266,0.0075857,0.104467,0.0131707,0.1081811,-0.009587,0.0635487,-0. 0027087,-0.0043145,-0.0319938,0.0087346,-0.0916088,0.0011693,0.0948646 ,0.0075075,-0.0989539,-0.0074842,0.0328154,-0.2362382,-0.3280745,-0.18 28364,-0.1510014,-0.1881007,-0.1046625,-0.1908733,-0.3012636,-0.115950 7,-0.2610243,-0.331952,0.2003742,-0.1425027,-0.1571396,0.0993604,0.194 0403,0.2841315,-0.1221256,1.0531892,0.94102,0.0357576,0.275373,0.51522 71,-0.0024078,-0.1715721,-0.3421288,1.6309211,-0.5559423,-0.3385271,0. 3302195,-0.1303997,-0.4331535,0.1296334,0.2429264,0.3796677,-1.0211306 ,-0.6982685,-0.3376239,0.0373322,-0.0937983,-0.2072527,-0.0515483,0.02 77724,-0.0594181,-1.4415423,1.049863,0.9071432,-0.1447868,0.2830108,0. 5520091,0.1054616,0.1131127,0.4868127,1.5974655,-0.5221421,-0.3355262, -0.2728928,-0.137741,-0.4777572,-0.1823761,-0.2015148,-0.4455122,-1.01 03273,0.0079848,-0.0343834,-0.0250797,-0.0109259,0.0624432,0.049519,-0 .0289451,0.0457437,-0.0006126,0.0043795,-0.0291471,0.0276458,-0.005264 8,0.0545256,-0.0542343,0.0296552,-0.0519871,0.0109103,-0.0286481,-0.07 85049,0.0989873,-0.0294537,0.0969904,0.0157688,0.06537,0.0292603,0.019 2616,-0.0181528,-0.0838672,-0.0951605,-0.0333076,0.0926988,-0.0239823, -0.0654486,-0.0406888,0.0130579,-0.0447107,0.0092941,-0.0496864,0.0040 428,0.0823819,-0.0634497,-0.0219179,0.0014317,-0.0662071\Polar=193.567 5803,22.220551,133.0327775,-8.2320501,12.0322243,420.883493\PG=CS [SG( O1),X(C20H16O2)]\NImag=1\\0.65911867,0.07637016,0.11699207,0.00039360, -0.09002970,0.57855538,-0.10402613,-0.00515891,-0.00151389,0.67528437, -0.00336492,-0.05883823,0.00002427,-0.00658410,0.16142317,-0.01765104, 0.01380565,-0.22559855,0.00089118,-0.00013978,0.64172240,0.00792884,-0 .00238235,-0.01650601,-0.26418134,0.00562155,-0.10189127,0.70030208,-0 .00008442,0.00200753,-0.00061311,0.00802194,-0.06525593,0.00423037,-0. 02617771,0.13243977,-0.02849144,-0.00139006,-0.03122957,-0.04981185,-0 .00028852,-0.16252890,-0.03655184,0.00885027,0.70366517,-0.00472887,-0 .00026903,-0.00546144,0.03384196,-0.00162622,-0.02415192,-0.12836519,0 .00238420,-0.03313656,0.72401825,0.00047958,0.00531301,-0.00024423,-0. 00205327,0.00657556,0.00127179,0.00343481,-0.05806584,-0.00272807,-0.0 2152175,0.13003307,-0.00378778,0.00169347,0.00804984,-0.07298640,0.002 08007,-0.03282277,0.03375525,-0.00459576,-0.35056487,0.03274117,0.0051 0441,0.69630415,-0.00219761,0.00054818,0.00178674,-0.06537051,0.001825 52,-0.00255971,0.03161286,0.00029507,0.07854833,-0.28579710,0.00856228 ,0.05423764,0.67056062,0.00014165,-0.00081307,-0.00016534,0.00195485,- 0.00735542,0.00023851,-0.00060110,0.00684759,-0.00309764,0.00866189,-0 .06052048,-0.00266236,-0.01544968,0.13141023,0.00062436,-0.00042151,-0 .00146591,0.00006193,0.00013472,0.00210282,0.02886840,-0.00178377,-0.0 2714393,0.12241104,-0.00521352,-0.18029628,0.00232806,0.00734821,0.746 93495,-0.00511684,0.00035625,0.00389415,0.03262167,0.00033563,0.026066 52,-0.01633145,-0.00023194,-0.02784001,-0.05725911,0.00230967,0.023102 71,-0.28851176,0.00417991,-0.12647955,0.73142265,0.00053247,0.00602570 ,-0.00028288,-0.00084927,0.00706725,-0.00058451,0.00005487,-0.00698742 ,0.00036870,0.00174159,0.00755749,-0.00035287,0.00410419,-0.06038197,0 .00196883,-0.01426501,0.13128044,0.00232974,0.00077246,0.00450659,0.07 246634,-0.00242314,-0.02788797,-0.02669162,0.00030816,-0.05063081,-0.0 2506411,0.00148371,0.06595549,-0.05815888,-0.00013084,-0.18497761,-0.0 3055975,0.00804006,0.69291052,0.00160621,0.00216004,0.01543193,-0.2727 5113,0.00435142,0.10614978,-0.05407702,0.00164135,-0.02096202,-0.01702 350,0.00074180,0.02710977,0.03381333,-0.00115510,-0.02892475,-0.130281 06,0.00203511,-0.03025586,0.70986560,-0.00020907,0.00416309,0.00320871 ,0.00331900,-0.06428665,-0.00714852,0.00301053,0.00833990,0.00256856,0 .00121490,-0.00744072,-0.00154038,-0.00154498,0.00700411,0.00015534,0. 00176428,-0.06032315,-0.00421930,-0.01031742,0.13454364,0.03279553,0.0 0007381,-0.03165096,0.04936293,-0.00364386,-0.16377025,0.02028268,0.00 018184,0.06017180,0.02821552,-0.00172726,-0.05055665,-0.07830380,0.001 99941,-0.02825160,0.03691635,-0.00502072,-0.34545742,0.03836871,0.0077 8367,0.70515651,0.00077374,0.00006408,-0.00271421,-0.01985285,0.000182 66,-0.01536112,-0.00297770,0.00013413,0.00419170,0.00016233,0.00001214 ,0.00086377,0.00155849,-0.00002869,0.00062736,0.00434627,-0.00016609,0 .00217705,-0.27025799,0.00235986,-0.12104958,0.28569442,-0.00025008,-0 .00308777,-0.00016543,0.00099888,0.00267630,0.00087599,0.00036422,0.00 559313,-0.00038025,-0.00007415,-0.00026920,0.00013239,0.00030920,0.007 05036,-0.00010158,-0.00030451,0.00315167,-0.00029575,0.00113268,-0.035 41058,0.00003020,-0.00193934,0.02486558,0.00185238,0.00008813,0.001163 08,0.01397392,-0.00028691,0.01024228,0.00291458,-0.00032943,-0.0014133 9,0.00071947,0.00000227,-0.00060430,0.00185840,-0.00024676,-0.00554303 ,-0.02959067,0.00027054,-0.01137291,-0.12151233,0.00110403,-0.13079283 ,0.13047548,-0.00014527,0.13760313,0.00008189,-0.00006548,-0.00034595, 0.00158026,0.00007063,-0.00054894,0.00025520,-0.00004910,-0.00091037,- 0.00289685,0.00018804,-0.00423428,-0.01897906,0.00061699,0.01591832,-0 .27391348,0.00667036,0.11939373,0.00373321,-0.00011420,-0.00181578,0.0 0086072,-0.00007736,0.00027977,0.28934278,-0.00001251,0.00023457,-0.00 002697,0.00042397,0.00728009,-0.00008784,-0.00016464,-0.00023341,-0.00 010452,0.00020068,0.00692557,-0.00001214,0.00039876,0.00270824,-0.0002 7720,0.00629469,-0.03655037,-0.00348969,0.00022737,0.00258560,0.000007 39,-0.00000838,-0.00390851,0.00010163,-0.00727075,0.02583983,0.0015135 3,0.00018320,0.00000020,-0.00180929,-0.00027025,-0.00521144,-0.0008491 5,0.00000876,-0.00083032,-0.00303482,0.00001759,-0.00136238,-0.0157031 0,0.00046943,0.01234607,0.11925915,-0.00358209,-0.12712061,0.02978782, -0.00084320,-0.01110739,-0.00025603,0.00007912,0.00105882,-0.12858672, 0.00388570,0.13129337,0.00013227,0.00003244,0.00002398,-0.00131321,0.0 0003123,-0.00006182,-0.00470118,0.00043927,0.00190249,0.00477026,0.000 14539,0.02909550,-0.06086002,0.00083849,0.00182939,0.00527785,-0.00031 625,-0.02884908,-0.00475328,0.00018939,-0.00208046,0.00010491,0.000021 63,-0.00151994,0.00103007,-0.00011953,0.00050227,0.05916145,-0.0000417 5,-0.00082854,0.00019367,0.00006940,-0.00064945,-0.00007381,0.00039263 ,0.00689120,-0.00009665,0.00002848,0.00262690,-0.00110066,0.00076343,- 0.03613952,-0.00294827,-0.00010109,0.00294079,0.00058959,0.00016305,0. 00722558,-0.00003337,0.00000812,0.00015800,0.00003317,-0.00009901,-0.0 0386801,0.00002828,-0.00104684,0.02528084,-0.00003456,0.00007013,0.000 12863,-0.00002664,-0.00001372,0.00067805,0.00307095,-0.00017113,0.0006 9661,-0.00252907,-0.00002684,-0.01138194,0.00181085,-0.00313784,-0.340 24726,0.00272865,-0.00018393,-0.01175951,-0.00317094,0.00002082,0.0005 5176,0.00019864,-0.00000027,-0.00069612,-0.00022433,0.00005154,0.00087 524,-0.00194088,0.00343360,0.36102717,0.00004677,0.00003874,0.00034185 ,0.00155253,0.00026238,0.00062866,0.00403646,-0.00002769,0.00217922,-0 .26874301,0.00773665,-0.12116473,-0.01906244,0.00068372,-0.01659972,-0 .00303720,0.00040770,0.00430553,0.00021875,-0.00002166,0.00094949,0.00 000439,-0.00004231,-0.00013961,-0.00107271,0.00001825,-0.00089855,0.00 103505,-0.00017969,0.00024754,0.28403040,-0.00011455,0.00043815,0.0000 3357,0.00001527,0.00769886,-0.00038365,-0.00030611,0.00209107,0.000206 94,0.00814526,-0.03592304,0.00324843,0.00065528,0.00241693,0.00077170, 0.00040716,0.00670584,-0.00014429,0.00010315,-0.00029112,-0.00019095,- 0.00001278,-0.00116190,0.00003652,0.00007152,0.00030640,0.00005103,-0. 00017842,-0.00370288,0.00004256,-0.00859415,0.02582261,-0.00168739,0.0 0016668,0.00005286,0.00205580,-0.00032551,-0.00529067,-0.02946423,0.00 112914,-0.01167525,-0.12095991,0.00344238,-0.13081627,0.01510175,-0.00 046785,0.01229028,0.00296845,-0.00013288,-0.00126872,0.00086839,-0.000 02981,-0.00077868,-0.00012412,0.00001372,0.00011135,0.00085401,-0.0000 1172,0.00051452,-0.00050609,0.00005111,0.00086453,0.13062499,-0.003800 14,0.13552552,0.00033901,0.00023266,0.00213136,-0.02012496,0.00105532, 0.01514672,-0.27142061,0.01425214,0.11583201,0.00314642,-0.00021194,-0 .00171250,0.00163143,0.00031928,-0.00035674,0.00018354,0.00002458,-0.0 0072232,-0.00281526,0.00031077,-0.00450811,-0.00111326,0.00005588,0.00 087085,-0.00000186,-0.00005961,0.00013879,0.00002095,0.00004567,-0.000 15167,0.00095418,-0.00024704,0.00025154,0.28784531,-0.00052272,-0.0027 3209,0.00092446,0.00007477,0.00245543,-0.00175481,0.01448281,-0.035973 59,-0.00769562,0.00039900,0.00279348,0.00018057,0.00026572,0.00752005, -0.00013556,-0.00005724,-0.00036862,-0.00001849,0.00004143,0.00591506, 0.00032368,0.00008853,0.00062453,-0.00004822,-0.00001872,-0.00125073,0 .00000871,0.00004518,0.00017010,-0.00000993,-0.00021976,-0.00410228,0. 00003244,-0.01512416,0.02564851,0.00048137,0.00007489,0.00001648,-0.01 366366,0.00088214,0.01243414,0.11530447,-0.00795568,-0.12335726,0.0303 6008,-0.00140186,-0.01101105,-0.00172679,-0.00001174,-0.00565213,-0.00 076644,-0.00000789,-0.00065323,-0.00299515,0.00010691,-0.00161155,-0.0 0087473,0.00007280,0.00050922,0.00013122,-0.00000639,0.00012343,0.0015 3448,-0.00010213,-0.00067281,-0.00031429,0.00005943,0.00109430,-0.1264 7062,0.00705076,0.13090984,-0.23215036,-0.06242865,0.08767286,0.005367 06,0.00225796,0.01470459,-0.00224237,-0.00081051,-0.00414294,-0.001390 82,-0.00033567,0.00156966,0.00054024,0.00002530,-0.00043715,0.00090991 ,-0.00012752,0.00051396,0.00223382,-0.00014303,-0.00336148,0.00012444, -0.00015646,-0.00013254,-0.00002875,0.00006979,-0.00012113,-0.00002442 ,0.00005940,0.00007186,0.00002128,-0.00006487,-0.00003231,-0.00027690, 0.00116729,-0.00055045,0.57440090,-0.08631669,-0.08340658,0.06196983,0 .00207959,0.00356209,0.00074141,0.00098233,-0.00058540,0.00036125,-0.0 0034825,-0.00024305,-0.00058882,-0.00033588,0.00005643,0.00005044,0.00 011884,-0.00018889,-0.00003038,0.00034802,0.00152214,-0.00185372,-0.00 021525,-0.00009523,-0.00009476,0.00004580,-0.00005857,-0.00014374,-0.0 0007096,0.00006359,-0.00001294,-0.00001252,-0.00003986,-0.00013057,-0. 00076819,0.00038980,0.00042718,0.20943826,0.24157060,0.06552905,0.0067 8797,-0.15931561,0.02675519,0.01532117,-0.03014219,0.00426679,0.001319 84,0.00136965,0.00129883,-0.00069410,-0.00071171,0.00032308,-0.0000773 7,0.00009604,0.00037647,-0.00108285,-0.00180234,-0.00631450,0.00005008 ,-0.00169018,0.00059989,0.00057573,0.00013519,0.00006744,-0.00007448,- 0.00050207,0.00000845,0.00019947,-0.00006316,-0.00010889,0.00004609,-0 .00004844,-0.00006694,0.00071238,-0.00075562,0.01908002,0.01440365,0.7 1392805,0.01763077,0.01892355,0.02115323,-0.00295025,-0.00545709,0.003 11164,-0.00125904,0.00019624,-0.00069283,0.00025274,0.00027989,0.00034 283,-0.00003286,-0.00005760,-0.00021603,-0.00005618,0.00065060,0.00037 020,0.00112178,0.00011978,0.00017826,-0.00009141,-0.00027084,-0.000008 09,0.00000559,-0.00001513,0.00007997,0.00003420,-0.00009828,-0.0000316 7,-0.00001076,0.00002122,0.00002467,0.00059437,-0.00044988,0.00006818, -0.11869717,-0.02145967,0.04637403,0.57848909,0.00548374,0.01264263,0. 01222704,-0.00369814,0.00271992,0.00032787,-0.00015342,0.00008473,-0.0 0071444,-0.00003844,0.00025508,0.00042593,0.00036230,0.00005358,-0.000 18183,-0.00057827,-0.00001437,-0.00023741,0.00034067,0.00008386,0.0013 0066,-0.00001221,-0.00007662,-0.00001402,-0.00000499,-0.00001207,0.000 11877,0.00000627,-0.00010744,0.00002523,0.00000381,-0.00002086,0.00003 440,0.00001654,-0.00034556,-0.00020821,-0.02494534,-0.06462121,-0.0041 0024,0.20625866,0.24326282,0.04080113,0.05194614,-0.03817882,0.0015433 4,-0.00041330,0.00828269,-0.00164847,-0.00101623,-0.00090045,-0.000603 96,0.00030445,0.00072408,0.00008649,0.00008967,-0.00018678,0.00048645, 0.00027831,0.00067582,0.00205183,0.00067019,-0.00186267,-0.00025537,-0 .00020776,-0.00003102,-0.00002430,-0.00002547,0.00001289,-0.00002056,- 0.00015090,0.00001081,0.00002379,0.00001684,0.00001918,-0.00004800,-0. 00033803,-0.00017084,-0.02873267,-0.02085766,-0.36302073,-0.04415693,0 .03587028,0.70814764,-0.01296640,-0.01735853,0.00780233,-0.00129711,0. 00079160,-0.00246865,0.00084097,0.00039536,0.00032536,0.00007952,-0.00 019469,-0.00040903,-0.00010661,-0.00001218,0.00013916,-0.00015171,-0.0 0016220,-0.00019916,-0.00067051,-0.00019303,0.00074911,0.00007678,0.00 007433,0.00003390,0.00000329,0.00000104,0.00000658,-0.00000423,0.00007 039,0.00000418,-0.00000209,-0.00001489,-0.00002286,-0.00010220,0.00015 134,0.00006285,0.02145208,0.00331761,-0.03746021,-0.22236723,-0.086989 92,-0.06298992,0.65918733,-0.01817263,-0.03777549,0.00437889,-0.000315 84,-0.00151824,-0.00075463,0.00052103,0.00072133,-0.00008815,0.0004025 3,-0.00018374,-0.00025682,-0.00024322,-0.00010259,-0.00031993,-0.00010 921,-0.00008980,0.00014017,-0.00077644,-0.00003662,-0.00020878,0.00016 786,0.00010131,0.00004505,0.00004940,-0.00001457,-0.00005636,0.0000086 1,0.00011837,-0.00002971,-0.00004614,0.00001260,-0.00005167,0.00004413 ,0.00016488,0.00010166,0.02078244,0.00737707,-0.05439471,-0.06850977,- 0.08963789,-0.01688042,0.06922764,0.13424350,-0.00745450,-0.00231052,0 .00319122,-0.00065325,-0.00056291,-0.00347457,0.00066175,0.00027159,0. 00034209,0.00013846,0.00010268,-0.00024619,0.00016202,-0.00001527,0.00 025262,-0.00023067,0.00003786,-0.00058262,-0.00082490,-0.00022114,0.00 112434,0.00011810,-0.00005854,-0.00001339,-0.00002310,0.00001532,0.000 02452,0.00001128,-0.00001834,0.00003073,0.00002329,-0.00000330,0.00002 256,0.00004998,-0.00008902,-0.00004043,-0.01902403,-0.01567310,-0.0367 3457,-0.08679491,-0.07342979,-0.16286743,-0.00039044,0.12962863,0.5612 3529,0.00031292,0.00003806,0.00032896,0.00064762,-0.00016101,-0.000156 51,-0.00005597,-0.00001675,0.00022828,0.00006330,0.00001763,0.00000881 ,0.00000507,-0.00000320,0.00000252,0.00000946,0.00001567,-0.00001761,- 0.00005000,-0.00000135,-0.00005039,0.00002190,-0.00000019,-0.00001228, -0.00000348,0.00000189,0.00000447,0.00000113,-0.00000397,0.00000685,0. 00000473,0.00000497,0.00002429,0.00000564,-0.00001443,-0.00000452,0.00 076969,-0.00063369,0.00131670,-0.01916650,-0.00090483,0.00847629,-0.30 192447,0.00752948,0.09040009,0.31916027,0.00228818,0.00607146,-0.00157 602,-0.00002749,-0.00031032,0.00027094,-0.00015429,-0.00016833,-0.0000 4584,-0.00008031,0.00012546,0.00010542,0.00006976,0.00001098,0.0000333 6,0.00000671,-0.00002085,-0.00001486,0.00018983,0.00005583,0.00005303, -0.00002089,0.00001849,-0.00000887,-0.00000964,0.00000699,0.00001596,- 0.00000031,-0.00002314,0.00000732,0.00000889,0.00000749,0.00001298,-0. 00000823,-0.00005777,-0.00002261,-0.00248613,-0.00336604,0.00782015,-0 .02126487,-0.00195359,-0.00479517,0.01976353,-0.02156367,-0.00993910,- 0.00623400,0.03783051,-0.00416563,-0.00201752,0.00016942,0.00034193,0. 00025037,-0.00001904,0.00001333,0.00010140,0.00011054,0.00009211,-0.00 005843,-0.00001772,-0.00001262,-0.00000061,-0.00001181,0.00000028,-0.0 0000086,-0.00001766,-0.00014806,-0.00006958,-0.00003207,0.00003683,0.0 0001950,-0.00003351,0.00000198,0.00000129,-0.00000194,0.00000312,0.000 01053,-0.00000009,-0.00000415,-0.00000830,0.00001144,0.00003729,0.0000 2039,0.00001731,0.00210507,0.00093984,-0.00416562,-0.01445939,0.002520 10,0.01362010,0.08282846,-0.01199209,-0.08638881,-0.09459745,0.0087352 1,0.09473438,-0.00150575,-0.00030155,0.00080782,0.00053272,0.00003324, -0.00026903,-0.00003151,0.00005031,0.00011615,0.00010221,0.00003645,0. 00003251,0.00003499,-0.00000284,-0.00003311,-0.00002994,0.00000990,-0. 00006126,-0.00015364,-0.00002608,-0.00001818,0.00002857,0.00000034,-0. 00000882,0.00000530,0.00000247,-0.00000831,0.00000578,-0.00001055,-0.0 0000259,-0.00000469,0.00000115,0.00001169,0.00004590,-0.00005203,0.000 00060,-0.00262763,-0.00382030,-0.00195282,0.00789732,0.00020186,-0.024 43048,-0.10578049,-0.00340498,0.00954086,-0.00192534,0.00201906,0.0307 0639,0.67522326,0.00095453,-0.00142565,0.00046644,0.00004160,0.0006724 0,0.00019120,-0.00021266,-0.00000317,0.00003751,-0.00007607,-0.0001067 0,0.00001088,-0.00003236,0.00000748,0.00008833,0.00013267,-0.00006748, 0.00006189,0.00017487,-0.00000490,-0.00005042,-0.00000848,0.00004253,- 0.00000709,-0.00001323,-0.00000462,0.00001302,0.00000486,0.00002490,0. 00000682,0.00001613,-0.00000609,0.00001338,0.00007254,0.00004679,0.000 00529,-0.00574058,0.00273662,0.00047474,0.00226060,0.00210616,-0.01781 010,-0.00124540,-0.06095473,-0.01304524,-0.00041183,0.00183972,-0.0021 3073,-0.00775293,0.16435300,0.00253055,0.00058187,-0.00335851,0.000186 52,-0.00010308,0.00176233,-0.00046988,-0.00007583,-0.00033514,-0.00014 872,0.00004933,0.00024755,0.00000387,0.00000512,-0.00010842,0.00015183 ,0.00001813,0.00025079,0.00052244,0.00014255,-0.00044463,-0.00001195,- 0.00000482,-0.00001435,-0.00000883,-0.00001267,0.00001552,-0.00000158, -0.00001039,0.00001237,0.00000992,-0.00000012,0.00001595,-0.00001547,- 0.00004080,-0.00002791,-0.00337687,-0.00014768,0.00794337,-0.01246759, -0.00330255,-0.03121652,0.02552301,-0.02695422,-0.22172768,0.00016823, -0.00052751,-0.00958048,0.00188414,0.03716641,0.63885369,0.00090467,0. 00046326,-0.00066449,-0.00005592,-0.00017085,0.00050302,-0.00000114,-0 .00000031,-0.00013180,0.00000761,0.00000382,0.00002096,-0.00002992,-0. 00000279,-0.00007749,-0.00000791,0.00003329,0.00008109,0.00007381,0.00 002524,-0.00016082,-0.00002060,-0.00000926,0.00000964,0.00000873,-0.00 000226,-0.00000914,-0.00000290,-0.00000362,-0.00000904,-0.00001138,0., -0.00001813,-0.00000985,-0.00000746,0.00000809,-0.00140816,-0.00006816 ,0.00162863,-0.00221872,0.00065248,-0.00456683,0.00486867,-0.00099322, 0.01897283,0.00096206,0.00010668,-0.00202200,-0.27347112,0.01350681,0. 09395250,0.69548620,0.00038771,0.00070682,-0.00027742,0.00003763,-0.00 000255,0.00005347,0.00001124,0.00000814,-0.00001941,0.00000695,0.00000 110,-0.00000412,0.00000022,-0.00000025,-0.00001097,-0.00000386,0.00001 635,-0.00000274,-0.00001551,-0.00000171,-0.00003074,-0.00000242,-0.000 01138,0.00000301,0.00000255,-0.00000125,-0.00000513,-0.00000067,-0.000 00407,-0.00000279,-0.00000306,-0.00000173,-0.00000382,0.00000058,-0.00 001485,0.00000490,0.00018552,0.00021422,0.00094691,-0.00041165,-0.0007 0413,-0.00119703,0.00228035,0.00196312,-0.00180572,-0.00047764,0.00215 568,-0.00060826,0.01211244,-0.06609534,-0.01077825,-0.02407612,0.13444 035,-0.00032021,0.00008882,0.00029291,-0.00010149,-0.00007509,-0.00031 135,0.00013165,0.00001870,-0.00000541,0.00000780,-0.00000229,-0.000048 43,-0.00000092,-0.00000066,0.00001931,-0.00002441,0.00000852,-0.000046 50,-0.00010698,-0.00003497,0.00006003,-0.00000938,-0.00000269,0.000011 20,0.00000326,0.00000268,-0.00000902,-0.00000103,-0.00000059,-0.000006 80,-0.00000559,-0.00000002,-0.00001540,0.00000186,0.00000013,0.0000147 7,0.00064934,0.00062565,-0.00088082,0.00395492,-0.00014623,0.00146473, 0.03073980,-0.00120860,-0.02812499,0.00012030,-0.00099589,-0.00589497, 0.04183363,-0.00629183,-0.15239971,0.03800555,0.03441773,0.70648047,0. 00006128,0.00037406,-0.00014866,0.00009525,-0.00006463,0.00014428,0.00 000925,0.00000631,-0.00000459,0.00007268,-0.00000681,-0.00001806,-0.00 003087,-0.00000314,-0.00005833,-0.00002640,0.00001918,0.00003207,-0.00 003470,-0.00000534,-0.00010242,-0.00000553,-0.00000218,0.00000991,0.00 001414,0.00000099,-0.00001569,0.00000042,-0.00000116,-0.00001520,-0.00 001461,0.00000063,-0.00001200,0.00001156,0.00000056,0.00001865,0.00023 865,0.00003387,0.00057097,-0.00120562,-0.00048578,-0.00129485,-0.00526 936,0.00022769,0.00459897,-0.00027189,0.00011207,0.00173471,0.02731519 ,0.00065574,0.02806374,-0.12923270,0.00596530,0.04710136,0.72800027,-0 .00015412,-0.00017152,-0.00011909,0.00003561,-0.00010931,-0.00001870,0 .00000228,0.00000131,-0.00000149,-0.00000577,0.00001636,0.00000802,0.0 0000745,-0.00000005,0.00000218,0.00000343,0.00000594,-0.00000738,-0.00 000771,0.00000594,-0.00000403,0.00000113,-0.00000450,0.00000016,-0.000 00059,-0.00000052,-0.00000104,-0.00000006,-0.00000294,0.00000052,0.000 00043,0.00000001,0.00000021,-0.00000297,-0.00000899,-0.00000118,0.0002 6868,0.00020166,-0.00024509,-0.00050122,-0.00014818,0.00061551,0.00071 678,0.00521904,0.00052754,0.00010845,0.00014508,-0.00001767,0.00399841 ,0.00608328,-0.00401314,0.00189885,-0.05927007,-0.01996060,-0.02499020 ,0.13258374,0.00044295,0.00027673,-0.00024016,-0.00004529,0.00001289,0 .00025711,-0.00001746,0.00000058,-0.00005029,0.00002271,-0.00000907,0. 00000829,-0.00001533,-0.00000050,-0.00004836,-0.00001796,0.00000653,0. 00003848,0.00003571,0.00001522,-0.00007107,-0.00000628,-0.00000101,0.0 0000603,0.00000778,-0.00000032,-0.00000566,-0.00000078,0.00000011,-0.0 0000702,-0.00000753,-0.00000002,-0.00000698,-0.00000082,0.00000266,0.0 0000515,-0.00039751,-0.00038443,0.00079160,-0.00156556,0.00051032,-0.0 0099179,0.00287679,-0.00145010,0.00868430,-0.00026256,0.00002091,0.000 16517,0.07678391,-0.00491553,-0.02580372,-0.01967221,-0.01799556,-0.34 849313,-0.02883896,0.03750368,0.68977146,-0.00008647,-0.00027693,-0.00 016265,0.00003244,-0.00002618,0.00000728,-0.00003476,-0.00000060,-0.00 000253,-0.00003567,0.00000890,0.00001550,0.00000684,0.00000080,0.00002 431,0.00003519,-0.00000341,0.00000427,0.00002704,0.00000355,0.00000057 ,0.00000418,-0.00000054,-0.00000566,-0.00000680,-0.00000181,0.00000573 ,0.00000017,-0.00000036,0.00000684,0.00000719,-0.00000017,0.00000691,- 0.00000018,-0.00000540,-0.00000644,-0.00004107,0.00034295,-0.00010451, 0.00053028,-0.00035517,-0.00026785,-0.00203801,0.00037878,-0.00185864, 0.00020540,-0.00003382,-0.00017359,-0.06524132,0.00183077,-0.00193548, 0.03826946,-0.00571293,-0.07409987,-0.27396585,0.00400641,-0.06077538, 0.67109753,-0.00002567,-0.00007498,0.00003898,0.00000072,-0.00000060,- 0.00001357,0.00000305,0.00000079,0.00000231,0.00000156,-0.00000045,-0. 00000312,-0.00000116,-0.00000107,0.00000118,0.00000020,0.00000157,-0.0 0000065,-0.00000395,-0.00000194,0.00000225,0.00000047,-0.00000081,0.00 000002,-0.00000002,-0.00000050,-0.00000008,0.00000007,0.00000036,0.,0. 00000001,-0.00000059,0.,0.00000069,0.00000041,0.00000096,-0.00003364,0 .00006009,-0.00011166,0.00005538,0.00005802,0.00008328,0.00008176,-0.0 0077005,0.00011173,-0.00005940,0.00009852,-0.00001687,0.00176107,-0.00 731702,0.00062204,-0.00280339,0.00699845,0.00003911,-0.00106239,-0.060 63206,-0.00694637,-0.01682304,0.13395452,-0.00015870,0.00032807,0.0002 0487,0.00004205,-0.00009860,-0.00009780,0.00007402,0.00001260,0.000023 12,0.00005920,-0.00000522,-0.00004316,-0.00002199,-0.00000337,-0.00002 874,-0.00003476,0.00002201,-0.00000664,-0.00007881,-0.00002432,-0.0000 2478,-0.00000356,-0.00000535,0.00000992,0.00000950,0.00000225,-0.00001 279,-0.00000038,-0.00000127,-0.00001009,-0.00001030,0.00000065,-0.0000 1197,0.00000218,0.00000200,0.00001489,0.00022923,0.00018554,-0.0001850 8,0.00046212,-0.00006944,0.00010442,-0.00066867,0.00039061,-0.00166854 ,-0.00011412,0.00005741,0.00009222,-0.00455946,0.00072391,0.00193524,- 0.02449888,-0.00133975,-0.03395140,-0.12875396,-0.00423481,-0.19201595 ,-0.00593950,0.03973372,0.74385375,-0.00018177,-0.00007936,0.00026347, -0.00002258,0.00012259,-0.00017967,-0.00000435,-0.00000185,0.00002733, -0.00002517,0.00000410,0.00001356,0.00003305,0.00000299,0.00003714,0.0 0000381,-0.00002004,-0.00004889,-0.00002363,0.00000205,0.00009094,0.00 001030,0.00000350,-0.00000820,-0.00000763,0.00000085,0.00000712,0.0000 0167,0.00000002,0.00000909,0.00000868,-0.00000049,0.00000974,0.0000024 6,-0.00000325,-0.00001076,0.00000209,-0.00063208,-0.00048257,0.0009556 7,0.00009808,-0.00020410,-0.00467464,0.00008007,-0.00450595,0.00014244 ,-0.00000802,-0.00030984,0.03869996,-0.00160388,-0.02170969,-0.0199777 8,0.00215384,0.02973944,-0.05686352,0.00012845,-0.03113203,-0.29992361 ,0.01406496,0.11831930,0.72726275,-0.00014113,-0.00010729,-0.00008386, 0.00001430,-0.00007143,0.00000771,0.00002759,0.00001558,-0.00001157,0. 00001675,0.00000625,-0.00000288,-0.00000219,-0.00000014,-0.00002262,-0 .00001622,0.00001596,0.00000004,-0.00002445,-0.00000728,-0.00002072,0. 00000148,-0.00000812,0.00000324,0.00000330,-0.00000065,-0.00000387,-0. 00000061,-0.00000349,-0.00000216,-0.00000374,-0.00000056,-0.00000363,- 0.00000928,-0.00000528,0.00000071,0.00063277,-0.00001332,-0.00018499,- 0.00022553,-0.00011215,0.00093668,0.00030980,0.00597917,0.00017787,-0. 00002623,0.00000473,0.00001808,-0.00629345,0.00706735,-0.00263589,0.00 235326,-0.00729693,-0.00355340,0.00321239,0.00783673,0.00507214,0.0087 8115,-0.06123165,-0.01081247,-0.01261349,0.13340648,0.00023646,-0.0001 8247,-0.00053506,0.00004248,-0.00002860,0.00024738,-0.00008078,-0.0000 0246,-0.00004929,-0.00003759,0.00001011,0.00003693,-0.00000154,0.00000 032,-0.00000278,0.00004808,0.00000055,0.00003831,0.00007491,0.00002104 ,-0.00007193,0.00000270,-0.00000344,-0.00000474,-0.00000471,-0.0000034 3,0.00000420,0.00000048,-0.00000103,0.00000495,0.00000469,-0.00000036, 0.00000434,0.00000217,-0.00000931,-0.00000437,-0.00046409,0.00025024,0 .00061651,-0.00031923,-0.00009739,-0.00192484,-0.00295745,-0.00089058, 0.00411092,0.00028233,-0.00006797,0.00000611,-0.06787919,-0.00060764,- 0.03396636,0.02857198,-0.00350855,-0.04667498,0.01693615,0.00315435,0. 06528065,0.05020877,-0.00853981,-0.17271609,0.03384850,0.03519206,0.69 494439,-0.00067045,-0.00072874,0.00076914,-0.00012206,0.00013176,-0.00 051389,0.00005656,-0.00000920,0.00010790,-0.00003917,-0.00001045,-0.00 003297,0.00002180,0.00000256,0.00008193,-0.00001323,-0.00003121,-0.000 06894,-0.00000921,-0.00002101,0.00020960,0.00000675,0.00000776,-0.0000 0703,-0.00001229,0.00000096,0.00002076,-0.00000117,0.00000613,0.000011 49,0.00001120,0.00000003,0.00001194,-0.00002069,0.00001926,-0.00001315 ,0.00125418,0.00027457,-0.00187972,0.00159605,0.00073751,0.00648854,0. 00457259,0.00112780,-0.01323191,0.00094982,0.00000354,0.00236107,-0.26 228817,-0.00420477,-0.11250440,-0.05363446,0.00286525,0.01342927,-0.01 360321,-0.00129097,-0.02469629,0.02665958,0.00146914,0.03245189,-0.130 73665,0.00533046,0.04383757,0.71472361,-0.00027225,0.00000158,0.000294 35,-0.00001344,-0.00001450,-0.00017886,0.00003529,0.00000387,0.0000420 1,0.00000395,0.00000458,-0.00002104,0.00000210,-0.00000035,0.00002279, -0.00000340,-0.00000779,-0.00002653,-0.00004127,0.00001780,0.00005862, 0.00000671,-0.00001119,-0.00000256,-0.00000232,-0.00000147,0.00000224, 0.00000021,0.00000057,0.00000234,0.00000227,-0.00000107,0.00000198,-0. 00000098,-0.00000228,0.00000166,0.00016076,-0.00008100,-0.00080647,0.0 0014061,0.00164556,-0.00028731,-0.00238536,0.00368342,-0.00618692,-0.0 0007930,-0.00098500,0.00029767,-0.00101597,-0.06406644,-0.00101029,0.0 0115513,0.00845397,0.00162004,-0.00089475,-0.00745575,-0.00197165,0.00 482469,0.00663497,-0.00251276,-0.00014123,-0.06133918,-0.01804138,-0.0 1417913,0.13675710,-0.00084564,0.00024842,0.00108608,0.00004030,0.0000 2528,-0.00046662,0.00015840,0.00003504,0.00007170,0.00010450,-0.000002 33,-0.00006524,0.00000227,-0.00000401,-0.00002113,-0.00008710,0.000013 47,-0.00008182,-0.00021252,-0.00005624,0.00007375,0.00000147,-0.000001 01,0.00001402,0.00001465,0.00000615,-0.00001982,0.00000180,-0.00000292 ,-0.00001506,-0.00001435,0.00000024,-0.00001401,0.00001932,-0.00000735 ,0.00001864,0.00000697,-0.00142613,-0.00183021,0.00357818,0.00165160,- 0.00117583,-0.03036487,-0.00286215,-0.03413766,-0.00219723,0.00014659, 0.00111122,-0.05580209,-0.00458455,-0.17445342,-0.02780207,0.00401776, 0.05961517,-0.02583613,-0.00181283,-0.05396191,0.08171466,-0.00445256, -0.02072870,-0.02310948,-0.01705461,-0.34398581,-0.03677279,0.03587209 ,0.69808503,0.00008678,0.00016120,-0.00012451,0.00002704,-0.00000771,0 .00001528,-0.00002048,-0.00000162,0.00000750,-0.00000525,0.00000157,0. 00000545,0.00000361,0.00000071,0.00000312,0.00000990,0.00000150,-0.000 00187,0.00000646,0.00000631,-0.00000245,0.00000767,-0.00000399,-0.0000 0372,-0.00000230,-0.00000033,0.00000173,0.00000047,-0.00000074,0.00000 397,0.00000330,-0.00000007,0.00000458,-0.00000206,-0.00000112,-0.00000 499,-0.00010884,0.00000665,0.00025112,0.00015366,-0.00026779,-0.000580 95,0.00071948,0.00026991,0.00267306,0.00042061,-0.00009199,-0.00129276 ,-0.01981400,0.00126952,0.01336119,-0.00251341,-0.00020063,-0.00425908 ,0.00026075,-0.00005233,-0.00080667,0.00168945,-0.00004344,-0.00015753 ,0.00251848,-0.00024639,-0.00126458,-0.28525481,0.01173573,0.11050314, 0.30183603,0.00006808,0.00010224,0.00005368,0.00000097,0.00004309,0.00 000040,-0.00001028,-0.00001130,0.00000382,-0.00000306,-0.00000438,0.00 000165,-0.00000048,-0.00000033,0.00000615,0.00000393,-0.00000807,0.000 00396,0.00000812,-0.00001072,0.00000348,-0.00000368,0.00001664,-0.0000 0056,-0.00000024,0.00000241,0.00000068,0.00000027,0.00000223,-0.000000 76,0.00000026,0.00000121,0.00000035,0.00000584,0.00000481,0.00000100,- 0.00028246,-0.00005971,0.00019282,-0.00010885,-0.00013235,-0.00056447, -0.00041614,-0.00305601,0.00047743,-0.00001215,0.00020647,-0.00002267, -0.00013801,0.00267975,-0.00025322,0.00012489,0.00560541,-0.00017332,- 0.00011851,-0.00028222,-0.00016785,0.00020578,0.00700066,-0.00087266,0 .00206414,0.00306901,-0.00071098,0.01048192,-0.03602734,-0.00649508,-0 .01201201,0.02551828,-0.00003299,-0.00004388,-0.00002432,0.00001147,0. 00000212,-0.00001338,-0.00001092,-0.00000138,0.00001100,-0.00001043,0. 00000073,0.00000562,0.00000530,0.00000084,0.00001001,0.00000886,-0.000 00287,-0.00000438,0.00000593,0.00000494,0.00001384,0.00000493,-0.00000 149,-0.00000638,-0.00000366,-0.00000041,0.00000421,0.00000023,0.000000 18,0.00000436,0.00000339,-0.00000011,0.00000429,-0.00000361,0.00000032 ,-0.00000437,0.00002532,0.00001675,-0.00003050,0.00014294,0.00009900,0 .00014310,-0.00185431,0.00025615,0.00118559,0.00028657,-0.00012602,-0. 00027231,-0.01595067,0.00092877,0.01019998,-0.00300375,-0.00024208,-0. 00188995,-0.00065639,-0.00003280,-0.00068969,-0.00141159,-0.00074643,- 0.00562430,0.03041798,-0.00134738,-0.00946246,0.11106317,-0.00748883,- 0.11517925,-0.11930371,0.00784908,0.12080881,0.00000244,0.00004718,0.0 0001799,0.00000421,-0.00001171,0.00000908,0.00000828,0.00000202,-0.000 00232,0.00001355,-0.00000120,-0.00000647,-0.00000585,-0.00000072,-0.00 000903,-0.00000742,0.00000336,0.00000372,-0.00001004,-0.00000324,-0.00 001382,-0.00000240,0.00000007,0.00000324,0.00000337,0.00000033,-0.0000 0347,-0.00000007,-0.00000016,-0.00000390,-0.00000328,0.00000014,-0.000 00293,0.00000306,-0.00000005,0.00000396,0.00000917,0.00000450,0.000023 85,-0.00003391,0.00003338,-0.00003978,0.00015641,-0.00002533,0.0003591 9,0.00000512,-0.00000116,-0.00001991,0.00140180,0.00014404,0.00096754, 0.00013709,0.00002689,0.00097394,-0.00335651,0.00053520,0.00407622,-0. 01883263,-0.00070418,-0.01792923,-0.25793758,-0.00303453,-0.12798086,0 .00546913,0.00005068,0.00289022,0.00086285,-0.00010679,-0.00028518,0.2 7212617,0.00000136,-0.00001100,-0.00001242,0.00000221,-0.00000455,0.00 001444,-0.00000130,-0.00000111,-0.00000340,0.00000225,-0.00000044,0.00 000003,-0.00000205,-0.00000075,-0.00000335,0.00000003,-0.00000004,0.00 000379,-0.00000020,-0.00000225,-0.00000759,-0.00000051,0.00000240,0.00 000053,0.00000067,0.00000092,-0.00000085,0.00000002,0.00000052,-0.0000 0072,-0.00000059,0.00000067,-0.00000068,0.00000110,0.00000079,0.000000 60,-0.00002304,-0.00001925,0.00002662,0.00007645,-0.00004397,0.0000434 0,-0.00013161,0.00022052,0.00000207,0.00000681,-0.00001210,0.00000683, 0.00060589,0.00723327,-0.00084976,-0.00010014,-0.00022978,0.00005335,0 .00045204,0.00687679,-0.00059559,0.00150390,0.00275459,0.00108880,-0.0 0339180,-0.03656902,-0.00414460,-0.00202660,0.00256177,-0.00120862,0.0 0000520,-0.00389240,0.00028704,0.00316355,0.02589483,-0.00000799,0.000 06230,0.00002180,0.00000739,-0.00001220,0.00001653,0.00001040,0.000004 67,-0.00000871,0.00001681,0.00000059,-0.00000515,-0.00000513,-0.000000 93,-0.00001348,-0.00000788,0.00000441,0.00000338,-0.00002018,-0.000003 89,-0.00002129,-0.00000213,-0.00000054,0.00000431,0.00000403,0.0000003 5,-0.00000586,0.00000017,-0.00000074,-0.00000435,-0.00000356,0.0000000 3,-0.00000399,0.00000586,-0.00000259,0.00000504,-0.00007895,-0.0001164 0,0.00001650,0.00014616,0.00011049,-0.00051152,-0.00149821,-0.00020638 ,-0.00006027,0.00002585,0.00002656,-0.00002806,0.00219593,-0.00069366, -0.00498616,0.00092223,-0.00005210,-0.00071584,0.00287953,-0.00062304, -0.00085394,0.01361418,0.00027794,0.01215330,-0.12781755,-0.00402854,- 0.14307787,-0.02864533,-0.00030200,-0.01281949,0.00024352,0.00030372,0 .00104059,0.13783927,0.00492357,0.14845498,-0.00000289,0.00000591,-0.0 0001391,0.00000553,0.00000541,0.00000075,-0.00000358,-0.00000075,0.000 00130,-0.00000064,0.00000006,0.00000119,0.00000054,0.00000015,0.000001 06,0.00000230,-0.00000081,-0.00000058,-0.00000035,0.00000030,-0.000000 87,0.00000076,0.00000019,-0.00000048,-0.00000033,-0.00000002,0.0000000 9,0.00000026,0.00000003,0.00000037,0.00000036,0.,0.00000046,0.00000072 ,0.00000001,-0.00000012,0.00003050,0.00000925,0.00002155,-0.00001941,- 0.00007170,-0.00000051,0.00013158,0.00003246,-0.00002690,0.00002717,-0 .00001955,-0.00008559,-0.00131039,0.00002667,-0.00006859,-0.00435712,0 .00028005,-0.00225721,0.00641052,-0.00205229,-0.02786951,-0.06178119,0 .00196008,0.01604080,0.00352789,0.00200555,0.02976824,-0.00506775,0.00 035506,0.00169535,0.00001678,0.00014433,0.00155933,0.00104671,-0.00016 641,-0.00047971,0.06015912,0.00006866,0.00012178,0.00001563,-0.0000109 5,0.00002509,0.00000871,-0.00000291,-0.00000383,0.00000018,0.00000007, -0.00000302,-0.00000042,-0.00000092,0.00000039,0.00000039,-0.00000078, -0.00000319,0.00000162,0.00000509,0.00000054,0.00000203,-0.00000105,0. 00000228,-0.00000008,0.00000012,0.00000060,0.00000036,0.00000001,0.000 00067,-0.00000026,-0.00000006,0.00000050,-0.00000006,0.00000103,0.0000 0221,-0.00000002,-0.00010524,-0.00009713,0.00015295,0.00006671,0.00004 822,-0.00020435,-0.00002882,-0.00084327,-0.00011959,-0.00000536,-0.000 00098,-0.00000259,0.00005802,-0.00063424,0.00018105,0.00014705,0.00687 522,-0.00038422,0.00023577,0.00262432,-0.00005678,0.00189906,-0.037522 19,-0.02072729,-0.00020044,0.00282335,-0.00167708,0.00041065,0.0071875 8,-0.00045640,-0.00000138,0.00015055,-0.00009604,-0.00009065,-0.003845 79,0.00033569,-0.00227605,0.02679503,-0.00001169,0.00002299,0.00002600 ,0.00000300,-0.00000748,0.00001244,0.00000951,0.00000253,-0.00000636,0 .00001566,-0.00000080,-0.00000588,-0.00000610,-0.00000083,-0.00001050, -0.00000922,0.00000273,0.00000403,-0.00001098,-0.00000359,-0.00001584, -0.00000413,0.00000093,0.00000402,0.00000417,0.00000034,-0.00000417,0. ,-0.00000022,-0.00000543,-0.00000453,0.00000014,-0.00000435,0.00000497 ,-0.00000076,0.00000581,0.00004125,-0.00001612,0.00000421,-0.00007446, -0.00000061,-0.00005280,0.00003695,0.00000833,0.00014404,0.00001540,0. 00001048,-0.00001070,-0.00010650,0.00011871,0.00066002,-0.00341863,-0. 00030393,0.00036852,0.00366993,-0.00120068,-0.01301963,0.01606467,-0.0 2053333,-0.33794342,-0.00173143,-0.00083930,-0.00989210,0.00278468,-0. 00051154,0.00090423,-0.00015300,-0.00005746,-0.00060052,0.00024311,0.0 0030932,0.00083637,-0.01735522,0.02269389,0.35851532,-0.00000212,-0.00 005112,-0.00002094,-0.00000317,0.00001602,-0.00001245,-0.00001293,-0.0 0000281,0.00000599,-0.00001583,0.00000103,0.00000690,0.00000689,0.0000 0090,0.00001148,0.00000957,-0.00000432,-0.00000403,0.00001094,0.000003 60,0.00001573,0.00000382,0.,-0.00000343,-0.00000370,-0.00000034,0.0000 0362,0.00000008,0.00000032,0.00000481,0.00000449,-0.00000014,0.0000047 4,-0.00000304,0.00000054,-0.00000579,-0.00000745,0.00000396,-0.0000259 5,0.00001171,-0.00001215,0.00011396,-0.00003982,0.00002323,-0.00035082 ,0.00001726,-0.00001735,0.00003429,0.00169727,0.00024141,-0.00019635,0 .00221752,-0.00005576,-0.00128293,-0.28368601,0.01724612,0.11028031,-0 .01902515,0.00184429,0.01447719,-0.00256042,0.00007715,-0.00440810,0.0 0033159,-0.00009365,-0.00087271,-0.00001225,-0.00003382,0.00013461,-0. 00106875,0.00008314,0.00079218,0.00101681,-0.00020597,-0.00022236,0.30 015482,-0.00001332,0.00001680,0.00000284,0.00000011,-0.00000695,0.0000 0191,0.00000145,-0.00000151,-0.00000096,0.00000156,-0.00000004,-0.0000 0041,-0.00000059,-0.00000071,-0.00000155,-0.00000127,-0.00000024,0.000 00062,-0.00000079,-0.00000132,-0.00000125,-0.00000045,0.00000121,0.000 00031,0.00000038,0.00000070,-0.00000036,-0.00000001,0.00000046,-0.0000 0051,-0.00000046,0.00000100,-0.00000058,0.00000030,0.00000131,0.000000 65,0.00002009,-0.00002456,-0.00001219,-0.00005885,-0.00003349,-0.00005 089,0.00002088,0.00042025,-0.00006204,0.00006703,-0.00023770,0.0000081 8,-0.00011980,0.00767482,-0.00064424,0.00208285,0.00190723,-0.00114595 ,0.01762412,-0.03693897,-0.00918767,-0.00058371,0.00245716,0.00000411, 0.00018046,0.00667922,-0.00047951,0.00002648,-0.00027704,0.00015122,-0 .00000418,-0.00115811,0.00006329,0.00000310,0.00030484,-0.00003217,-0. 00014631,-0.00368307,0.00030478,-0.01886952,0.02699316,0.00002251,0.00 004898,0.00001840,-0.00001300,-0.00001060,0.00001529,0.00001824,0.0000 0260,-0.00001407,0.00001134,-0.00000066,-0.00000571,-0.00000566,-0.000 00085,-0.00001155,-0.00000932,0.00000369,0.00000311,-0.00001031,-0.000 00278,-0.00001351,-0.00000459,-0.00000012,0.00000378,0.00000293,0.0000 0030,-0.00000359,-0.00000017,-0.00000030,-0.00000404,-0.00000403,0.,-0 .00000606,0.00000218,-0.00000067,0.00000578,-0.00002813,-0.00003084,0. 00001957,0.00004126,0.00012896,-0.00004524,0.00168453,-0.00019012,0.00 015734,0.00006516,0.00000119,-0.00053594,-0.00159963,-0.00068274,-0.00 541137,0.03028758,-0.00212819,-0.00967247,0.11004465,-0.00940700,-0.11 485734,-0.01712797,0.00132294,0.01221275,-0.00307505,-0.00049424,-0.00 171888,-0.00080122,-0.00001783,-0.00090560,0.00011680,0.00008418,0.000 12420,-0.00095933,0.00003144,0.00051213,0.00052888,0.00029427,0.000862 95,-0.11887961,0.01078809,0.11823056,-0.00009420,0.00004691,-0.0000570 8,0.00004469,0.00007410,0.00001449,-0.00000913,0.00000062,-0.00000346, 0.00001268,-0.00000298,0.00000153,-0.00000040,0.00000050,-0.00000323,0 .00000184,-0.00000934,-0.00000101,-0.00002008,-0.00000253,-0.00002166, -0.00000261,0.00000619,0.00000325,0.00000370,0.00000066,-0.00000601,0. 00000105,0.00000062,-0.00000534,-0.00000324,0.00000014,-0.00000278,0.0 0001644,-0.00000122,0.00000786,0.00059131,0.00000840,0.00009767,-0.000 31736,-0.00072773,0.00015092,0.00050496,0.00006370,-0.00211367,0.00004 232,-0.00012478,0.00011155,-0.01989184,-0.00018472,-0.01726659,-0.2558 8407,0.00449457,-0.12510008,0.00492871,-0.00009186,0.00275617,0.001468 84,0.00039598,0.00078793,0.00008432,0.00008303,0.00076580,-0.00329137, 0.00068326,0.00435875,-0.00110640,-0.00001164,-0.00097706,0.00001581,- 0.00007430,-0.00014037,0.00010713,0.00005484,0.00019833,0.00094953,-0. 00027508,-0.00024014,0.27086672,0.00014029,0.00016310,0.00008215,-0.00 005406,0.00004916,0.00003136,-0.00000818,-0.00001508,0.00000168,-0.000 00075,-0.00000903,-0.00000160,-0.00000481,0.00000025,-0.00000117,-0.00 000298,-0.00000464,0.00000915,0.00001957,-0.00000166,0.00001018,-0.000 00068,0.00000466,-0.00000107,-0.00000054,0.00000097,0.00000287,-0.0000 0005,0.00000229,0.00000102,0.00000092,0.00000134,0.00000107,-0.0000016 7,0.00001381,-0.00000245,-0.00047307,-0.00030299,0.00031863,0.00125397 ,0.00029506,-0.00071514,-0.00050404,-0.00279442,-0.00074343,-0.0000671 9,-0.00019730,0.00001647,0.00092338,0.00258693,0.00255398,0.00478206,- 0.03526257,0.00080133,-0.00189072,0.00279908,-0.00138470,0.00044188,0. 00745280,-0.00086495,0.00000440,-0.00036809,-0.00000178,0.00031093,0.0 0583776,-0.00087845,0.00014958,0.00062226,0.00004691,-0.00003206,-0.00 124274,0.00009625,-0.00007160,0.00017363,-0.00006085,-0.00020542,-0.00 407878,0.00036027,-0.00461416,0.02516837,-0.00007781,-0.00011500,-0.00 004666,0.00000833,-0.00000656,-0.00002906,-0.00000903,-0.00000255,0.00 001427,-0.00001816,0.00000206,0.00000408,0.00000584,0.00000024,0.00001 527,0.00001142,-0.00000127,-0.00000440,0.00000914,-0.00000020,0.000017 41,0.00000518,-0.00000130,-0.00000368,-0.00000401,-0.00000025,0.000004 21,-0.00000019,0.00000034,0.00000539,0.00000515,-0.00000028,0.00000594 ,-0.00000617,0.00000065,-0.00000798,0.00001865,0.00021940,-0.00021035, 0.00048085,-0.00055638,-0.00062042,-0.00041180,0.00014884,-0.00008713, -0.00009444,-0.00000423,0.00021889,0.01153880,-0.00008708,0.01206952,- 0.12459286,0.00104467,-0.13960481,-0.02926984,0.00023607,-0.01279893,0 .00215828,-0.00098852,-0.00542230,0.00081622,-0.00000719,-0.00055454,0 .00287095,-0.00064097,-0.00105813,0.00076092,-0.00008037,0.00050464,-0 .00013606,0.00010867,0.00009779,-0.00148284,0.00003545,-0.00076253,0.0 0032189,0.00033014,0.00107545,0.13626340,0.00127011,0.14836856,-0.0043 4546,-0.00631607,0.00260533,0.00017545,0.00035056,-0.00005837,-0.00002 364,-0.00012985,-0.00024028,0.00011833,-0.00011686,0.00028542,0.000156 57,-0.00000596,-0.00011520,-0.00000569,-0.00002229,-0.00017469,-0.0004 6946,-0.00021773,-0.00006167,0.00008369,-0.00007614,0.00002928,0.00003 833,-0.00001637,-0.00006832,0.00002667,0.00002421,-0.00004205,-0.00002 457,-0.00000014,-0.00002504,0.00027892,0.00013790,0.00007796,0.0022335 2,-0.00481825,-0.00380595,-0.00120729,-0.00529715,-0.00227069,-0.01559 907,0.01090148,-0.00350125,-0.00032419,0.00668753,-0.00227679,0.000255 53,-0.00107149,0.00214289,0.00039592,0.00012471,0.00007399,0.00043435, 0.00011852,0.00062737,-0.00046488,-0.00000980,0.00028577,-0.00004938,- 0.00001999,-0.00026896,-0.00088673,-0.00042718,0.00031652,0.00012018,0 .00005225,-0.00006111,0.00003987,-0.00002129,0.00006958,-0.00000579,0. 00003013,0.00000771,-0.00003471,-0.00000650,0.00003472,-0.00009544,-0. 00018783,-0.00003886,0.62475743,0.00814139,0.01817852,-0.00451620,0.00 071977,-0.00131040,-0.00184065,0.00020305,-0.00053819,0.00010045,0.000 07557,0.00017409,0.00013737,0.00030517,0.00001474,0.00000986,-0.000252 62,0.00021074,-0.00046851,-0.00042127,-0.00026089,0.00040443,-0.000057 78,-0.00015241,0.00000475,0.00001501,0.00001171,-0.00003177,0.00000594 ,-0.00006776,-0.00002413,-0.00002009,-0.00000857,-0.00000546,0.0000698 1,-0.00011598,0.00002687,-0.01288551,-0.00778983,0.02251673,-0.0178994 1,-0.02561920,-0.03357572,0.01882750,0.05701474,-0.02790458,0.00224310 ,-0.01743398,0.00540762,-0.00046205,0.00077488,0.01405615,0.00287299,- 0.00030477,-0.00382161,0.00107064,0.00038715,0.00224703,-0.00096222,0. 00007267,-0.00073834,-0.00024555,0.00039475,0.00037597,-0.00293895,-0. 00166730,-0.00176211,0.00012708,-0.00030005,-0.00004587,0.00002920,0.0 0001200,0.00002643,-0.00001479,-0.00015796,0.00002928,0.00000161,-0.00 003108,-0.00001206,-0.00009410,-0.00022244,0.00006295,0.00698780,0.125 69186,-0.01887398,-0.05239905,-0.00577151,-0.00028420,-0.00060698,0.00 321260,-0.00034528,0.00076963,-0.00077769,0.00009962,-0.00021804,0.000 20409,-0.00023111,-0.00010265,-0.00049998,0.00026050,-0.00026947,0.000 61353,0.00008477,0.00026977,-0.00111099,0.00016505,0.00017037,0.000030 03,0.00004316,-0.00004839,-0.00005836,0.00001720,0.00015243,-0.0000255 7,-0.00003414,-0.00000397,-0.00004554,0.00012135,0.00013283,0.00013992 ,0.02085453,0.00666261,-0.03913339,0.02262298,0.01566864,0.03737270,-0 .01777007,-0.06346311,-0.00029884,-0.00121891,0.00852251,-0.00291114,- 0.00138963,0.00726045,-0.01201445,-0.00184129,0.00121405,0.00129725,-0 .00021960,-0.00061082,-0.00025457,-0.00066987,0.00003615,0.00040021,0. 00096947,-0.00081943,-0.00135955,0.00134272,0.00084322,0.00221355,0.00 012521,0.00029167,-0.00006770,0.00002575,-0.00009035,0.00005148,0.0000 2176,0.00019230,0.00000056,0.00000833,-0.00000754,0.00004426,0.0003700 7,0.00032585,-0.00008995,-0.13242690,0.13239630,0.60886662,-0.01684189 ,0.00715349,0.00194977,0.00025266,-0.00070710,-0.00133564,0.00029323,0 .00019039,-0.00014447,0.00046096,0.00003261,-0.00059126,-0.00048854,-0 .00003270,-0.00033973,-0.00001054,-0.00004369,0.00035958,-0.00077590,- 0.00041260,-0.00047406,0.00012401,0.00007539,0.00006790,0.00004606,-0. 00003255,-0.00006766,-0.00000380,0.00004130,-0.00001134,-0.00003164,-0 .00001005,-0.00003892,-0.00007478,-0.00016321,0.00005263,0.00019885,-0 .00433247,0.00029760,0.00311753,-0.00388679,0.00680062,-0.00540120,-0. 00978872,-0.00180835,0.00005846,0.00148042,-0.00035444,0.00016832,0.00 029564,-0.00015705,-0.00006407,-0.00005860,0.00029156,0.00014331,-0.00 015283,-0.00027856,0.00013234,-0.00000062,0.00015650,0.00000158,-0.000 02828,0.00013903,-0.00047214,-0.00019079,0.00011718,0.00009564,-0.0000 6740,-0.00001984,0.00003629,-0.00001362,0.00007581,0.00002495,0.000037 18,0.00004259,-0.00002851,0.00000170,0.00002610,0.00029170,0.00013935, -0.00007940,-0.10383177,0.00809633,0.00496027,0.60774880,0.01844429,0. 06386706,0.02412081,0.00061306,-0.00096952,-0.01491961,0.00275011,-0.0 0008375,0.00411596,0.00123009,0.00025855,-0.00221404,-0.00095535,0.000 12705,0.00069880,-0.00028799,0.00041779,-0.00053444,-0.00315945,-0.001 58071,0.00185881,0.00011353,-0.00031736,0.00007310,0.00002864,0.000017 22,-0.00002212,-0.00001499,-0.00017424,-0.00001659,-0.00000020,-0.0000 2911,0.00001775,-0.00011888,-0.00025272,-0.00005788,-0.02198766,-0.023 89979,0.03704576,-0.01282055,-0.01030469,-0.02565035,0.00935741,0.0224 7762,0.00290371,0.00058938,-0.00397105,0.00216539,0.00060118,-0.001089 10,0.00222175,0.00023771,-0.00060720,-0.00009807,0.00007602,0.00018038 ,-0.00013159,0.00032523,0.00001965,-0.00002940,-0.00030427,0.00027004, 0.00047725,-0.00039607,-0.00032028,-0.00049292,-0.00007041,-0.00016532 ,0.00000596,0.00000994,0.00001753,0.00002669,0.00000301,-0.00007742,0. 00002856,-0.00001753,-0.00000810,0.00000145,0.00006140,-0.00012638,-0. 00000221,0.00563259,-0.06417981,0.03048023,0.02456298,0.10809120,0.015 46514,0.05905908,-0.00590833,0.00212122,-0.00818620,-0.01026718,0.0015 6269,-0.00109102,0.00117892,0.00017143,0.00057442,-0.00015258,0.000689 44,-0.00001517,0.00036948,-0.00086043,0.00067612,-0.00142143,-0.001294 08,-0.00057679,0.00201612,-0.00012286,-0.00026808,-0.00005422,-0.00002 821,0.00009106,0.00004007,-0.00002142,-0.00017634,0.00001484,-0.000013 23,0.00001266,0.00003922,-0.00036171,-0.00032523,-0.00008033,-0.023409 73,-0.01122199,0.03424714,-0.01719328,-0.00924749,-0.03750255,0.018353 42,0.04970196,-0.00901487,0.00085863,-0.00724290,0.00193547,0.00004233 ,0.00096630,0.00299843,0.00037189,-0.00078756,-0.00066826,-0.00010929, 0.00021022,0.00017282,0.00024743,0.00006256,-0.00048065,-0.00027630,0. 00029454,0.00054697,-0.00001323,-0.00034506,-0.00104893,-0.00015621,-0 .00016015,0.00003099,-0.00003783,0.00004153,-0.00006215,-0.00001461,-0 .00014630,-0.00001418,0.00003674,0.00000123,-0.00004207,-0.00011707,-0 .00010346,0.00013755,0.00755686,-0.04900553,-0.30550843,0.13049567,-0. 09137657,0.64347591,0.00288503,-0.01587637,-0.00966756,-0.00054545,0.0 0033512,0.00317408,-0.00158986,-0.00033962,-0.00097614,-0.00159345,0.0 0016067,0.00136650,0.00131423,0.00002159,0.00085475,-0.00021107,-0.000 48030,-0.00067093,0.00330765,0.00137512,0.00170563,-0.00063420,0.00069 688,-0.00012630,-0.00019395,0.00011199,0.00031395,-0.00003904,0.000012 41,0.00009268,0.00010410,0.00003119,0.00014661,-0.00020951,0.00002056, -0.00020362,-0.00257943,-0.00023508,-0.00094565,-0.00218965,0.00216501 ,-0.00626593,0.00486731,0.01210218,0.00047905,0.00032645,-0.00008073,- 0.00058412,-0.00051832,0.00025182,0.00144365,0.00025112,-0.00033734,-0 .00045642,-0.00039904,0.00006414,0.00016199,0.00001991,-0.00000609,-0. 00047143,-0.00005449,-0.00013514,-0.00005936,0.00069580,-0.00011833,-0 .00081948,-0.00016904,0.00034362,0.00007154,-0.00008271,0.00005270,-0. 00019310,-0.00003487,-0.00000632,-0.00007429,0.00006023,0.00001932,-0. 00006905,-0.00037221,0.00006164,0.00016920,-0.01500772,-0.01185893,0.0 3391100,-0.18363631,-0.02331631,0.01906951,0.54226985,-0.00770579,-0.0 1779049,-0.00383510,0.00004354,-0.00038526,0.00071863,-0.00051076,0.00 022894,-0.00032222,-0.00040768,-0.00011243,0.00048438,0.00038728,-0.00 000153,0.00030371,0.00005755,-0.00038529,-0.00013787,0.00056525,0.0000 3604,-0.00005702,-0.00004327,0.00004553,-0.00045141,-0.00008237,0.0000 3818,0.00012406,0.00001160,0.00007727,0.00007216,0.00005085,-0.0000179 3,0.00009382,-0.00005606,0.00006733,-0.00008060,0.00150703,-0.00034177 ,-0.00052708,0.00090194,-0.00053437,0.00253257,-0.00160801,-0.00259338 ,0.00060053,0.00010056,0.00044082,0.00017778,0.00016648,-0.00001949,0. 00011622,-0.00011678,-0.00003541,0.00004328,-0.00010969,-0.00003641,-0 .00010811,0.00008161,-0.00001971,-0.00005849,0.00001121,-0.00007936,0. 00001078,0.00018314,0.00012726,-0.00017756,-0.00000881,0.00012274,0.00 002657,-0.00002793,0.00001351,-0.00005105,-0.00000053,0.00002626,-0.00 003239,0.00002290,0.00000493,-0.00003105,-0.00004807,0.00003771,0.0000 4267,-0.00119700,0.00055767,-0.00274069,-0.03867698,-0.06849279,0.0262 5942,0.11699456,0.24679746,-0.00050538,0.00693727,0.00601443,-0.000723 42,-0.00176210,-0.00222863,0.00000842,0.00052291,0.00001898,0.00104039 ,-0.00004299,-0.00069249,-0.00068910,-0.00005785,-0.00085442,0.0005020 8,0.00077285,-0.00038216,-0.00223298,-0.00084458,-0.00155655,0.0012139 5,-0.00167019,0.00033959,0.00009992,-0.00021105,-0.00021050,0.00008561 ,-0.00006218,0.00006335,0.00003292,-0.00003846,-0.00003543,0.00049058, -0.00011107,0.00016667,-0.00046987,-0.00225845,0.00138610,-0.00063047, -0.00121203,-0.00157007,0.00057385,0.00319708,-0.00338519,0.00015563,0 .00119748,-0.00018493,-0.00047998,0.00045280,0.00071803,0.00043124,-0. 00013880,-0.00028029,0.00012878,0.00003141,0.00043001,-0.00033919,0.00 001358,-0.00011405,-0.00014170,-0.00022140,-0.00043348,0.00014147,-0.0 0031388,-0.00005255,-0.00029804,0.00050709,-0.00007803,0.00003886,0.00 005344,-0.00001301,-0.00003722,0.00002720,0.00009274,-0.00007461,0.000 02311,0.00006334,-0.00003335,0.00001372,-0.00005590,0.02435063,0.00409 591,-0.02287959,0.00553882,0.00497339,-0.08690059,-0.26244188,-0.11907 632,0.91365116,-0.00206217,0.00305419,0.00273363,0.00015620,-0.0002832 8,0.00018510,0.00037412,0.00001465,-0.00005085,0.00050074,-0.00006767, -0.00007075,-0.00022144,-0.00003254,-0.00035598,0.00023327,0.00023016, 0.00002784,-0.00170089,-0.00026987,-0.00084524,0.00048852,-0.00060906, 0.00028676,0.00008547,-0.00006800,-0.00019961,0.00004171,-0.00000995,- 0.00001453,-0.00001265,-0.00000070,-0.00004864,0.00019193,0.00000160,0 .00008412,0.00135003,-0.00003948,-0.00055843,0.00094942,-0.00034215,0. 00224886,-0.00164388,-0.00266529,-0.00056224,-0.00007147,0.00024213,0. 00013998,0.00013612,-0.00022478,-0.00005343,0.00010507,0.00001784,0.00 010236,0.00020864,-0.00002879,0.00002626,-0.00006194,0.00000258,0.0001 7334,-0.00006037,0.00003347,-0.00004330,-0.00035064,-0.00007541,0.0002 4552,0.00001079,-0.00002519,-0.00004359,0.00004336,-0.00000442,0.00007 433,0.00000479,0.00000945,0.00004867,-0.00004152,0.00000215,0.00003857 ,0.00011568,0.00001632,-0.00006775,-0.00597727,-0.00072931,-0.00377519 ,-0.01053135,-0.01429165,0.04364768,-0.21234983,-0.06113909,0.25061225 ,0.19841637,0.00010011,0.00269364,0.00033883,-0.00011569,-0.00073628,0 .00067919,0.00011112,-0.00010463,-0.00004015,-0.00023179,0.00009766,0. 00000981,0.00014528,0.00013524,-0.00000507,-0.00023188,-0.00004569,0.0 0007999,0.00045747,-0.00168121,-0.00017135,-0.00069743,-0.00011802,-0. 00027740,0.00004582,-0.00002381,-0.00003352,-0.00003852,-0.00006531,-0 .00008523,-0.00005138,-0.00002700,-0.00004573,-0.00004911,-0.00001310, 0.00002444,-0.00036012,-0.00047178,0.00023617,-0.00031909,-0.00003496, -0.00086111,0.00045311,0.00076614,-0.00033773,-0.00002389,-0.00015306, 0.00004733,-0.00001065,0.00003071,-0.00007216,0.00005121,-0.00000521,0 .00000616,0.00006869,0.00000409,0.00003669,-0.00004178,0.00001033,0.00 004004,-0.00002420,0.00001565,-0.00003707,-0.00007228,-0.00006128,0.00 009713,-0.00001915,-0.00001469,-0.00001869,0.00001801,-0.00000304,0.00 002436,-0.00000163,-0.00000694,0.00002506,-0.00001979,-0.00000136,0.00 001901,0.00003472,-0.00000564,-0.00002495,-0.00427598,0.00124411,0.001 55750,-0.00980665,0.01105285,0.01396472,-0.05920858,-0.09518315,0.1140 0047,0.07227889,0.06453999,0.00223576,-0.00514663,-0.00645861,-0.00004 997,0.00006525,0.00183721,-0.00033606,-0.00042539,-0.00029904,-0.00096 947,0.00007653,0.00080511,0.00088779,0.00003942,0.00081174,-0.00039580 ,-0.00077730,-0.00011944,0.00164222,-0.00007054,0.00083380,-0.00087867 ,0.00087949,-0.00040147,-0.00010398,0.00016710,0.00019261,-0.00003937, 0.00005354,-0.00001628,-0.00000194,0.00002209,0.00005647,-0.00027136,0 .00009468,-0.00013591,-0.00174973,0.00074138,0.00197163,-0.00148402,-0 .00030818,-0.00271124,0.00193459,0.00243843,0.00149783,0.00002299,-0.0 0098837,0.00006232,0.00007628,0.00000846,-0.00040994,-0.00031905,0.000 05089,0.00005486,-0.00020644,0.00002723,-0.00020397,0.00019409,-0.0000 0070,-0.00007090,0.00011500,0.00010129,0.00024025,0.00022053,0.0002205 7,-0.00014019,0.00012586,-0.00024015,0.00004915,-0.00004495,-0.0000252 7,-0.00003644,0.00001381,-0.00003021,-0.00007268,0.00006481,-0.0000139 7,-0.00005510,-0.00004794,-0.00004478,0.00007189,0.00618651,-0.0002725 0,0.00582681,0.02767614,0.01664935,-0.02153040,0.25405943,0.11682273,- 0.63977715,-0.27547466,-0.13154806,0.75358962,-0.00128217,0.00288807,0 .00131438,0.00044262,-0.00011366,-0.00011794,0.00009733,-0.00008279,0. 00012694,0.00036461,-0.00003944,-0.00008268,-0.00014865,0.00001067,-0. 00018768,0.00007053,0.00009886,0.00011091,-0.00076127,-0.00025886,-0.0 0045244,0.00010444,-0.00012910,0.00002119,0.00005350,-0.00002666,-0.00 010041,0.00002357,-0.00001339,-0.00003780,-0.00002622,-0.00000344,-0.0 0001937,0.00020498,0.00005249,0.00006411,-0.00035945,-0.00162076,0.001 91583,-0.00024628,-0.00171713,-0.00192448,-0.00115848,0.00324624,-0.00 172634,0.00033439,-0.00132852,0.00030460,0.00042872,-0.00009859,0.0002 6561,0.00015340,-0.00012118,-0.00014921,0.00036492,-0.00003027,0.00013 730,-0.00017934,0.00002453,0.00015731,0.00006528,0.00007042,-0.0001495 8,-0.00079710,-0.00025081,0.00040297,0.00008307,-0.00008530,-0.0000023 3,0.00004733,-0.00001176,0.00010053,0.00001821,-0.00000813,0.00004441, -0.00003146,0.00000050,0.00001946,0.00019606,0.00005455,-0.00005373,-0 .04323685,-0.00931310,0.02214412,-0.04017574,-0.01041247,-0.02341658,- 0.17417783,-0.02796617,-0.02893441,0.03578618,0.00441042,0.00686965,0. 37529779,0.00125811,0.00208852,0.00019372,-0.00028091,-0.00001461,0.00 031968,-0.00008723,-0.00007203,-0.00014937,-0.00003575,0.00002840,0.00 010336,0.00013602,-0.00001049,0.00001192,-0.00010786,0.00009556,-0.000 23427,0.00012760,0.00024987,0.00021740,0.00002995,-0.00005983,0.000093 50,0.00001197,-0.00000224,-0.00000938,0.00000149,-0.00002499,-0.000014 03,-0.00000623,0.00001379,-0.00001166,0.00003831,-0.00000484,0.0000085 7,-0.00058923,0.00066907,0.00013684,-0.00056920,0.00059480,-0.00007805 ,0.00123788,0.00149547,-0.00014110,0.00047269,0.00060480,-0.00046576,- 0.00025358,-0.00004560,-0.00046969,-0.00015554,-0.00002517,0.00019195, -0.00003683,0.00001813,-0.00014196,0.00015949,-0.00001056,0.00002079,- 0.00010730,0.00013718,0.00026243,0.00015123,0.00026427,-0.00020530,0.0 0006271,-0.00012129,-0.00008876,0.00001077,-0.00000976,0.00001623,0.00 000398,-0.00002648,0.00001086,-0.00000202,0.00001163,0.00000817,0.0000 5426,-0.00001355,-0.00000685,-0.01458148,0.01317881,0.01193003,-0.0156 5566,0.01130209,-0.01465109,-0.02832124,-0.06381548,-0.00459509,0.0061 0252,0.01543560,0.00545840,0.07325906,0.06529043,0.00026864,0.00747115 ,0.00119327,0.00005736,-0.00007013,-0.00174023,0.00071851,-0.00040301, 0.00064459,0.00014227,-0.00001113,-0.00044243,-0.00032271,0.00001680,0 .00026857,-0.00022401,-0.00026146,0.00058113,-0.00016718,-0.00040205,0 .00028487,-0.00033809,0.00068850,-0.00010944,0.00000385,0.00011084,0.0 0006503,-0.00003915,0.00002932,-0.00007165,-0.00006153,0.00003563,-0.0 0003205,-0.00019130,0.00010410,-0.00003409,-0.00021467,0.00083466,0.00 187662,0.00012057,-0.00084622,0.00183772,-0.00053796,-0.00730110,0.001 66262,-0.00038928,-0.00046070,0.00015068,0.00010295,-0.00006948,-0.001 69533,-0.00073927,0.00044684,0.00054166,-0.00008754,-0.00002737,-0.000 43247,0.00028214,0.00000752,0.00029933,0.00020042,0.00030203,0.0005447 6,0.00008681,0.00038871,0.00030630,0.00034492,-0.00069367,-0.00002660, -0.00000614,-0.00010596,0.00007872,0.00004470,-0.00003336,-0.00006479, 0.00006182,-0.00003895,-0.00002464,0.00020226,-0.00010191,-0.00001646, 0.02419008,0.00947448,-0.00938887,-0.02505039,-0.01185626,-0.01057326, -0.03362715,-0.00611030,-0.08021404,-0.01768794,0.00075172,-0.10149224 ,-0.00256532,0.01414643,0.36514789,0.00492776,0.01223057,-0.00090559,- 0.00045013,0.00016184,-0.00153673,0.00024614,-0.00030687,0.00051592,-0 .00037705,0.00004996,-0.00021838,-0.00003255,0.00003215,0.00047578,-0. 00006932,-0.00014221,0.00009426,0.00064922,-0.00007151,0.00087350,-0.0 0018228,0.00036904,-0.00010759,-0.00009227,0.00007084,0.00018312,-0.00 004153,0.00000076,0.00006585,0.00005112,0.00002594,0.00006651,-0.00036 212,0.00004842,-0.00019346,-0.00262225,0.00256561,0.00600902,-0.002651 17,-0.00031933,0.00071371,0.00218532,-0.01466208,0.01061199,-0.0000331 4,0.00350022,-0.00040238,-0.00039417,-0.00001884,-0.00306548,-0.001647 47,-0.00023158,0.00089033,-0.00143561,0.00004969,-0.00142394,0.0013169 4,-0.00004151,-0.00071436,-0.00022359,-0.00037532,0.00071312,0.0032583 2,0.00119663,-0.00149320,-0.00055897,0.00059304,0.00002306,-0.00016736 ,0.00007402,-0.00031826,-0.00002710,0.00000090,-0.00009908,0.00011527, 0.00001750,-0.00013893,-0.00018963,0.00002812,0.00017918,-0.18180446,- 0.02456758,-0.02340566,-0.01132941,-0.01409859,-0.03215263,0.06435525, 0.01515032,0.03878921,-0.00865114,-0.00244368,-0.02731198,-0.17795094, -0.02604512,0.02946839,0.51063270,-0.00158368,-0.00286809,-0.00074616, 0.00020572,-0.00005849,-0.00004576,-0.00014516,-0.00003060,-0.00007124 ,-0.00012936,-0.00002776,0.00013554,0.00010440,-0.00001644,0.00005889, 0.00002478,-0.00006537,-0.00003799,0.00016202,0.00016478,0.00017341,0. 00001639,0.00008079,-0.00003823,-0.00003424,0.00001325,0.00004736,-0.0 0000021,0.00002708,0.00003780,0.00002644,0.00000604,0.00003750,-0.0000 4301,0.00003275,-0.00005294,0.00110936,-0.00063460,-0.00252371,0.00148 808,-0.00011054,0.00074455,-0.00794376,-0.01794397,0.00523711,-0.00095 671,-0.00294326,0.00007957,0.00015566,-0.00031471,-0.00086859,-0.00053 327,0.00021004,0.00027584,-0.00045627,-0.00015150,-0.00056092,0.000466 33,-0.00002491,-0.00034155,0.00000938,-0.00043581,0.00014468,0.0007496 9,0.00010161,-0.00002903,-0.00016965,0.00021418,0.00045155,-0.00008102 ,0.00004343,-0.00015033,0.00000930,0.00007643,-0.00007297,0.00005447,- 0.00002218,-0.00009190,-0.00010045,0.00008273,0.00008138,-0.03742037,- 0.07120239,-0.03001871,-0.00318394,0.00026416,0.00063475,0.01216193,-0 .00509669,0.00168747,-0.00242213,0.00436223,-0.00220577,-0.02615648,-0 .06321107,0.00317878,0.12660168,0.27014128,0.00007880,-0.00245430,-0.0 0317093,0.00038853,-0.00038101,0.00068883,-0.00038674,0.00009850,-0.00 028012,-0.00017132,0.00000742,0.00039936,0.00033727,-0.00001834,-0.000 06486,0.00016432,0.00018408,-0.00043263,-0.00010843,0.00029246,-0.0000 4348,0.00028963,-0.00049600,-0.00002283,-0.00004155,-0.00005113,-0.000 00320,0.00002859,-0.00002195,0.00009858,0.00007191,-0.00001679,0.00007 134,0.00001698,-0.00001750,-0.00006102,0.00048017,0.00130866,-0.001037 23,0.00009877,0.00236135,0.00122661,0.00086604,-0.00601583,0.00686762, -0.00080810,0.00184234,0.00097863,0.00083661,0.00161592,-0.00245046,-0 .00007570,-0.00055404,0.00009548,-0.00105571,0.00000113,-0.00081126,0. 00079524,-0.00000818,-0.00083375,-0.00049606,-0.00079581,-0.00031912,0 .00249469,0.00079910,-0.00157279,-0.00125827,0.00171884,0.00009570,-0. 00009053,0.00019606,-0.00024233,-0.00009230,0.00006112,0.00005225,-0.0 0002745,0.00003855,-0.00004235,-0.00050697,0.00011847,0.00013139,-0.00 876878,-0.00782204,-0.08602284,-0.02343823,-0.00689827,-0.02626440,-0. 02915244,-0.00836684,-0.10123049,0.00197131,-0.00098739,0.01726667,0.0 2476609,0.00165570,-0.07704535,0.22751618,0.17877693,0.92194449,-0.001 54789,-0.00246057,0.00056115,0.00013472,-0.00021640,0.00010604,0.00009 112,0.00001294,-0.00010136,0.00019547,-0.00002742,0.00000157,-0.000038 46,-0.00001076,-0.00017103,-0.00005448,0.00004188,0.00002116,-0.000320 14,-0.00008035,-0.00025185,0.00001608,-0.00003731,0.00004457,0.0000449 5,-0.00001155,-0.00006845,0.00000850,0.00000402,-0.00004395,-0.0000349 8,-0.00000159,-0.00003731,0.00010818,0.00001857,0.00006892,0.00098152, -0.00051982,-0.00197374,0.00120344,0.00004385,0.00050638,-0.00175390,0 .00252918,-0.00263726,0.00030046,-0.00060144,-0.00015307,0.00017096,-0 .00030294,-0.00027142,0.00034671,-0.00000662,0.00009342,0.00043442,-0. 00005960,0.00005164,-0.00018269,-0.00000621,0.00029322,0.00020804,0.00 017791,-0.00002092,-0.00163874,-0.00021945,0.00070551,0.00044361,-0.00 056900,-0.00018751,0.00006637,-0.00004217,0.00019546,0.00003788,-0.000 00530,0.00001871,-0.00001575,0.00000414,0.00004391,0.00017844,0.000002 19,-0.00006427,-0.00604973,-0.01644490,-0.04152286,-0.00578576,-0.0004 8899,0.00306975,-0.01018462,-0.00280717,-0.00353084,0.00169950,0.00052 491,0.00490149,0.03454931,0.00844323,0.02588142,-0.18195977,-0.0704210 5,-0.21650747,0.16563804,0.00026776,0.00060096,0.00042770,-0.00001871, 0.00003238,0.00003646,0.00007623,-0.00000908,0.00000353,0.00008837,-0. 00000203,-0.00004700,-0.00005389,0.00000659,-0.00005014,-0.00003678,0. 00001202,0.00005282,-0.00008323,-0.00008700,-0.00010752,-0.00003029,0. 00000576,0.00002029,0.00002329,-0.00000315,-0.00002571,-0.00000072,-0. 00000693,-0.00003045,-0.00002335,-0.00000214,-0.00002483,0.00003659,0. 00000042,0.00003316,-0.00024051,0.00003804,0.00062549,-0.00021450,-0.0 0053359,-0.00005217,-0.00001757,0.00301946,-0.00109277,-0.00006411,0.0 0052763,0.00013643,-0.00007829,-0.00077960,-0.00048042,0.00013646,-0.0 0006912,0.00003112,-0.00015688,0.00009471,0.00003604,0.00007054,0.0001 3688,0.00006361,-0.00019343,0.00000830,-0.00010279,0.00030311,-0.00164 665,0.00038849,-0.00064025,-0.00016987,0.00021761,0.00005067,-0.000032 90,0.00005511,-0.00004071,-0.00006265,0.00008645,-0.00005430,-0.000024 77,0.00004882,-0.00002498,-0.00002322,-0.00003519,-0.01090662,0.008391 53,-0.01716297,-0.00467873,0.00115883,-0.00148699,-0.00045978,0.004682 83,0.00194403,0.00022049,-0.00061850,-0.00115318,0.00453603,0.01426479 ,-0.00951555,-0.06895181,-0.11691640,-0.16044401,0.08181364,0.08974359 ,-0.00216492,-0.00253717,0.00156702,-0.00003982,-0.00005745,-0.0004102 2,0.00031626,-0.00004432,0.00007267,0.00022591,-0.00004441,-0.00018467 ,-0.00018835,-0.00000658,-0.00009065,-0.00013180,-0.00008114,0.0002379 9,-0.00022687,-0.00023097,-0.00014497,-0.00012539,0.00024133,0.0000234 2,0.00004859,0.00002208,-0.00003792,-0.00000847,0.00002533,-0.00007640 ,-0.00006184,0.00000957,-0.00006086,0.00004767,0.00005182,0.00007332,0 .00174728,0.00006280,-0.00281634,0.00172038,-0.00053870,0.00218004,-0. 00192372,0.00457024,-0.00709271,0.00062756,-0.00061643,-0.00029064,-0. 00005172,0.00012087,0.00186578,0.00036924,0.00040863,-0.00030713,0.000 96060,-0.00002223,0.00087438,-0.00096053,0.00001090,0.00077136,0.00043 540,0.00078140,-0.00014821,-0.00183096,0.00024732,0.00073709,0.0009841 8,-0.00093413,-0.00030471,0.00009172,-0.00015218,0.00022080,0.00004606 ,-0.00005025,-0.00001511,0.00000148,-0.00001547,0.00005734,0.00029427, -0.00010291,-0.00011230,-0.02594432,-0.02017112,-0.02335069,-0.0065886 2,0.00059271,0.00572057,0.02566126,0.00308733,0.01847954,-0.00415558,0 .00041741,-0.01028170,0.00154338,-0.01404150,-0.09908457,-0.22008795,- 0.16337600,-0.64843397,0.23217303,0.19000791,0.76116434,-0.00019359,0. 00051870,-0.00004295,0.00006179,-0.00006538,0.00016402,0.00037720,0.00 003753,0.00015182,-0.00006246,0.00000642,0.00008785,0.00007523,-0.0000 1603,0.00001419,-0.00003047,0.00000853,-0.00008914,-0.00025203,-0.0000 1232,0.00013662,0.00002996,-0.00002513,0.00000365,0.00000479,0.0000041 4,-0.00001568,-0.00000356,-0.00000217,-0.00000497,-0.00000691,0.000001 85,-0.00002457,-0.00003166,-0.00004513,0.00003360,0.00084730,-0.001298 77,0.00062100,-0.00015073,0.00001132,-0.00063790,0.00026292,-0.0000172 4,0.00075319,-0.00000402,-0.00009208,0.00004114,0.00006234,-0.00014023 ,-0.00023887,-0.00000473,0.00002344,0.00006397,0.00002217,0.00000760,- 0.00000956,-0.00001559,0.00000074,0.00005717,-0.00000304,0.00002177,-0 .00003319,-0.00000261,0.00002887,0.00010968,0.00000340,-0.00002594,-0. 00000477,0.00000517,-0.00000371,0.00001073,-0.00000048,-0.00000238,0.0 0000302,-0.00000630,-0.00000186,0.00000831,-0.00000405,-0.00001664,-0. 00000682,0.00945074,-0.00121590,0.00459229,-0.24070843,0.03546886,-0.1 4387432,-0.01147246,0.00790760,-0.01929827,0.00184153,-0.00101210,0.00 189596,-0.00441990,-0.00279635,-0.00216301,-0.00299721,-0.00077828,0.0 0439396,0.00105246,0.00063554,-0.00070580,0.24600239,0.00437883,-0.019 43226,0.00093868,-0.00010571,0.00036873,0.00254158,-0.00014010,0.00063 565,-0.00012641,-0.00013093,0.00007327,-0.00035163,-0.00036029,-0.0000 3915,0.00000938,0.00020319,-0.00008858,0.00044890,0.00070997,0.0004653 1,-0.00068530,-0.00009365,0.00002285,0.00001356,-0.00001560,-0.0000081 8,0.00001541,-0.00002807,0.00000759,0.00003121,0.00002935,-0.00000355, 0.00000349,-0.00030975,-0.00027229,-0.00003054,0.00459776,0.00155402,- 0.00598355,0.00162032,0.00192234,0.00459998,-0.00193315,-0.00471751,0. 00125114,-0.00006739,0.00083387,-0.00032515,-0.00006823,-0.00029896,-0 .00038097,-0.00000880,0.00011716,0.00008388,0.00001532,-0.00002014,-0. 00000388,-0.00004689,-0.00000854,0.00006858,0.00002429,-0.00001533,-0. 00008131,0.00001226,0.00005916,0.00015531,0.00002591,0.00000418,-0.000 00565,0.00000530,-0.00000535,0.00000748,-0.00000012,0.00001547,-0.0000 0059,-0.00000426,0.00000254,0.00000695,-0.00001052,0.00001135,-0.00001 482,-0.00227400,0.00408314,-0.00887636,0.04273967,-0.02606779,0.047292 00,-0.00899012,-0.00004220,-0.00604839,0.00157495,-0.00056318,-0.00143 882,-0.00354598,0.00082820,-0.00019930,-0.00001574,0.00453664,-0.00076 765,-0.00021975,-0.00106992,-0.00050427,-0.03700675,0.03941049,0.00147 075,-0.00352176,0.00095882,0.00034206,-0.00079258,0.00040935,0.0000313 7,0.00031801,0.00037284,0.00010096,0.00012184,-0.00043819,-0.00022425, -0.00001762,-0.00001488,0.00003892,0.00000102,0.00012746,0.00000972,0. 00002381,-0.00003105,-0.00004520,0.00002413,0.00000733,-0.00000444,0.0 0000776,-0.00000210,-0.00001291,-0.00001181,0.00000900,0.00000169,-0.0 0001733,-0.00000818,-0.00010153,-0.00018147,0.00011819,0.00117535,0.00 062423,-0.00106578,0.00026890,0.00007900,0.00088180,-0.00059870,-0.001 62982,-0.00035896,-0.00002585,0.00015970,-0.00003271,-0.00008063,0.000 18998,-0.00007445,-0.00010066,0.00002540,-0.00001505,-0.00003351,-0.00 002147,-0.00003421,0.00001608,0.00000236,-0.00003599,0.00004645,-0.000 03385,0.00000781,0.00006039,-0.00001076,-0.00001466,0.00001433,0.00000 692,0.00000735,-0.00000558,-0.00000257,-0.00000847,0.00000364,0.000005 69,-0.00000614,0.00001072,0.00000103,-0.00001252,0.00002636,0.00002186 ,0.00000318,-0.02338273,0.00391302,-0.01012044,-0.14457990,0.03507046, -0.16480626,0.00690900,-0.00549758,0.00743455,-0.00086451,0.00065134,- 0.00028086,0.00304487,0.00242034,0.00331565,0.00319926,0.00276534,-0.0 0631339,-0.00194791,-0.00151520,-0.00050505,0.15468399,-0.03250537,0.1 6917352,0.00026526,-0.00019032,-0.00070332,0.00004069,-0.00010883,0.00 025658,-0.00000708,0.00002028,-0.00006546,0.00001922,0.00000710,0.0000 1250,-0.00001107,-0.00000347,-0.00005564,-0.00000204,0.00002201,0.0000 3113,0.00000840,0.00001966,-0.00011047,0.00000403,-0.00002501,0.000006 55,0.00000545,-0.00000465,-0.00000952,-0.00000008,-0.00000217,-0.00000 247,-0.00000512,-0.00000238,-0.00000768,-0.00000283,-0.00001460,0.0000 0764,-0.00016528,0.00006529,0.00055530,0.00096224,-0.00128768,-0.00037 524,-0.00008527,0.00023918,-0.00004568,0.00009435,-0.00007600,-0.00000 992,0.00009561,-0.00013015,-0.00018105,0.00038873,0.00004660,-0.000154 61,-0.00005223,0.00000967,-0.00006301,0.00006041,-0.00001806,-0.000007 96,-0.00003243,0.00001449,0.00007679,-0.00024006,-0.00002056,-0.000147 21,0.00002690,-0.00002365,-0.00000057,0.00000345,0.00000584,0.00001559 ,-0.00000473,-0.00000257,0.00000422,-0.00000831,0.00000266,0.00002442, -0.00003633,-0.00006054,-0.00003887,-0.25871621,0.04889286,0.13427600, 0.00815262,-0.00123393,-0.00330427,-0.00252470,-0.00090340,-0.00408933 ,0.00087620,0.00059239,0.00075208,-0.00434675,-0.00248303,0.00186948,- 0.01219466,0.00895616,0.01739857,0.00190028,-0.00110828,-0.00166986,0. 00024539,-0.00008043,0.00065018,0.26536355,-0.00180513,-0.00466622,-0. 00103386,-0.00008634,-0.00028315,0.00039319,0.00000485,0.00010788,-0.0 0009357,0.00001779,-0.00001818,0.00000380,-0.00004337,-0.00001437,-0.0 0007338,0.00001524,-0.00000609,0.00008364,0.00001769,0.00004751,-0.000 15965,0.00002427,0.00000410,0.00000750,0.00000623,-0.00000575,-0.00000 733,-0.00000037,0.00001493,-0.00000110,-0.00000458,0.00000181,-0.00000 841,-0.00001348,0.00001068,0.00001341,0.00188618,0.00155529,-0.0045388 5,0.00410970,0.00196383,0.00602227,0.00424825,-0.01909394,0.00091095,- 0.00018479,-0.00014023,0.00003849,0.00003049,0.00023207,-0.00253139,-0 .00014931,0.00061881,0.00009728,-0.00015849,0.00008771,0.00030054,-0.0 0034016,-0.00003927,-0.00002953,0.00022696,-0.00012179,-0.00041533,0.0 0066228,0.00051558,0.00068627,-0.00008867,0.00001953,-0.00002030,-0.00 001419,-0.00000998,-0.00001570,-0.00002495,0.00000602,-0.00003264,0.00 002930,-0.00000241,-0.00000199,-0.00030351,-0.00025424,0.00004015,0.05 696836,-0.03308630,-0.05369440,-0.00092200,0.00437823,0.00768370,-0.00 027882,0.00431095,-0.00009522,-0.00009626,-0.00090741,0.00053252,-0.00 380481,0.00065406,0.00016820,-0.00993989,0.00090349,0.00598015,0.00154 679,-0.00049882,0.00155426,-0.00008642,-0.00235992,-0.00059349,-0.0510 7822,0.04502747,0.00078700,0.00196106,-0.00041258,0.00009463,-0.000180 81,-0.00006860,0.00010104,-0.00003354,-0.00000342,0.00003573,0.0000208 0,-0.00003322,-0.00001111,-0.00000433,-0.00003468,-0.00004834,0.000036 32,-0.00000242,-0.00006045,0.00000701,-0.00001401,-0.00001651,-0.00000 833,0.00000680,0.00000601,0.00000207,-0.00000835,-0.00000325,-0.000007 51,-0.00000600,-0.00000992,-0.00000234,-0.00001297,-0.00002582,-0.0000 2350,0.00000264,-0.00048598,-0.00012857,0.00126339,-0.00137240,-0.0009 5004,-0.00159052,-0.00186792,0.00511739,0.00051218,0.00003919,0.000235 03,-0.00011480,-0.00036381,0.00079888,0.00051220,-0.00001951,-0.000335 08,0.00037816,-0.00006414,-0.00016307,-0.00046285,0.00025661,0.0000189 8,0.00000006,-0.00006723,0.00001941,0.00016265,-0.00007541,-0.00006819 ,-0.00009329,0.00005352,-0.00002655,0.00001371,0.00000591,-0.00000677, 0.00000104,0.00001405,0.00001194,0.00001175,-0.00000397,0.00001708,-0. 00000792,0.00011616,0.00020747,0.00010482,0.13437988,-0.04196818,-0.13 977997,0.02470000,-0.00508159,-0.00911740,-0.00294901,-0.00367298,-0.0 0656022,0.00205472,0.00159328,-0.00049130,-0.00325718,-0.00238457,0.00 341664,-0.00740529,0.00658465,0.00721107,0.00088508,-0.00070510,-0.000 40397,-0.00071721,0.00088178,0.00137833,-0.14483714,0.03863521,0.14419 537,0.00200130,-0.00245473,0.00031941,0.00000741,-0.00015765,-0.000277 27,-0.00002940,0.00002583,0.00008011,0.00000119,-0.00000442,-0.0000138 1,0.00000130,-0.00000053,0.00003238,-0.00000124,-0.00001043,-0.0000224 3,0.00002317,0.00002608,0.00004910,0.00000038,0.00000321,-0.00001582,- 0.00000546,-0.00000259,0.00000952,0.00000057,0.00000493,0.00000879,0.0 0000922,-0.00000067,0.00001256,0.00000301,0.00000553,-0.00003212,0.001 84770,-0.00068760,-0.00297235,-0.24500889,-0.08401082,0.10779484,-0.01 882966,-0.00760737,0.00820561,-0.00150912,-0.00428046,-0.00127298,-0.0 0004192,0.00180234,0.00247472,0.00003537,0.00070514,0.00043865,0.00035 892,0.00020640,-0.00039513,0.00034711,-0.00001889,0.00007660,-0.000177 47,0.00002726,0.00037080,-0.00040606,0.00001835,-0.00063535,0.00013828 ,-0.00005141,0.00002915,0.00000918,-0.00002010,-0.00001611,0.00004355, -0.00007066,0.00003559,-0.00001579,0.00000492,-0.00002062,0.00088951,- 0.00013115,0.00079354,-0.00046124,0.00064696,-0.00129276,-0.00008598,0 .00050273,0.00068990,0.00011631,0.00004450,-0.00016661,-0.00009733,-0. 00003899,0.00021908,0.00013978,0.00004367,0.00005418,0.00031234,0.0001 0297,-0.00005622,-0.00010108,-0.00010377,-0.00017566,-0.00000780,-0.00 003426,0.00001544,-0.00006958,-0.00025853,0.00011182,0.26009763,-0.001 74856,0.00788858,-0.00221401,0.00002565,0.00011942,0.00047758,-0.00007 034,-0.00009391,-0.00009787,-0.00008244,0.00004405,0.00009789,0.000042 69,0.00000887,-0.00001083,0.00005805,0.00003947,0.00004571,0.00010770, -0.00011635,-0.00006757,0.00001048,-0.00001308,0.00000052,-0.00000396, 0.00001066,-0.00000177,-0.00000083,-0.00002065,0.00000248,0.00000230,0 .00000279,0.00000236,-0.00002375,-0.00001525,0.00004294,0.00069300,0.0 0431123,0.00221015,-0.08429580,-0.07172869,0.03252263,-0.01098819,0.00 427835,0.00916968,-0.00089108,0.00266851,-0.00261251,0.00111603,-0.002 62072,-0.00081919,-0.00119073,-0.00009532,-0.00066352,0.00044632,-0.00 009808,0.00020140,-0.00023252,-0.00007314,0.00004438,0.00032895,0.0000 3266,-0.00023399,0.00031915,0.00016671,0.00047185,0.00012266,0.0000265 2,0.00004525,0.00000967,-0.00001833,0.00000984,0.00004687,0.00005824,0 .00002786,-0.00001324,0.00004547,-0.00003041,0.00066962,-0.00030000,-0 .00103317,-0.00013686,-0.00190282,0.00230480,0.00065461,-0.00072121,-0 .00214685,-0.00076145,0.00005742,-0.00018084,0.00024853,0.00001511,-0. 00027812,-0.00007829,-0.00020350,0.00033340,0.00018159,0.00040816,0.00 018983,0.00000214,-0.00012534,0.00000652,-0.00001915,0.00007530,0.0000 8128,0.00006264,0.00014689,-0.00007596,0.09321516,0.06251871,-0.001487 11,-0.00153213,-0.00501117,0.00119115,0.00089021,0.00001103,0.00009041 ,-0.00005388,-0.00002829,-0.00001657,-0.00004191,-0.00002861,-0.000015 94,0.00000591,-0.00002612,0.00009244,-0.00010630,-0.00000779,-0.000168 62,0.00004832,-0.00041051,-0.00000109,0.00003073,0.00001431,0.00000728 ,-0.00000228,-0.00004974,-0.00000441,0.00001330,-0.00001119,-0.0000116 1,-0.00000092,-0.00003183,-0.00002760,0.00006128,0.00000247,0.02824028 ,0.01118723,-0.01298393,0.10493388,0.03622789,-0.11251732,-0.01620314, -0.00480634,0.01019723,-0.00250218,-0.00223765,-0.00135273,0.00002502, 0.00038954,0.00034667,-0.00029854,-0.00047984,-0.00072428,-0.00003694, 0.00014263,-0.00033051,0.00019535,-0.00001674,-0.00001234,0.00003486,- 0.00003074,0.00013976,-0.00007726,0.00003651,0.00002802,0.00010106,-0. 00000133,0.00003786,0.00000915,0.00002364,0.00001509,0.00002061,-0.000 01409,0.00001161,-0.00001718,-0.00004791,0.00000475,0.00012536,-0.0012 0811,-0.00139374,0.00007589,-0.00017614,0.00029102,-0.00010724,-0.0005 2979,-0.00029515,-0.00006930,-0.00010008,-0.00022854,-0.00000637,0.000 03714,0.00008198,0.00005521,-0.00002259,0.00008239,-0.00017147,0.00022 931,-0.00015611,0.00005266,-0.00010782,0.00008407,0.00003802,0.0001047 2,-0.00000048,0.00001170,0.00005460,0.00007677,-0.11398682,-0.03828216 ,0.12314767,-0.01926918,-0.00860980,-0.00948435,0.00012757,0.00161665, -0.00262155,0.00003981,0.00064005,-0.00043918,0.00033000,0.00024762,0. 00041912,0.00036247,-0.00002507,-0.00005072,-0.00014924,-0.00000481,-0 .00038968,-0.00044911,0.00006934,0.00059978,0.00014642,-0.00005327,-0. 00001814,0.00000874,-0.00001732,0.00001709,0.00004697,-0.00007378,-0.0 0002768,-0.00001817,0.00000349,0.00001900,0.00094007,-0.00026122,-0.00 062179,-0.23120275,-0.08988831,-0.10882408,0.00341197,0.00035109,0.004 00945,0.00188604,-0.00251508,0.00032935,0.00009743,0.00036463,0.000377 77,0.00006603,-0.00007769,0.00028658,-0.00001857,0.00001585,-0.0000807 2,-0.00000109,-0.00000577,0.00001583,0.00000235,-0.00000252,-0.0000304 1,0.00000334,-0.00001530,0.00002431,0.00001403,0.00002704,-0.00002373, -0.00000061,0.00000630,0.00001441,-0.00000458,-0.00000320,-0.00000637, 0.00000082,0.00000507,-0.00000844,0.00000911,-0.00000152,-0.00000984,- 0.00000085,0.00001189,0.00003096,-0.00004694,0.00041216,-0.00070292,-0 .00053469,0.00072537,0.00118043,0.00029656,0.00012408,0.00007546,-0.00 010848,-0.00009743,0.00017139,0.00014653,0.00003714,-0.00005396,0.0000 9787,0.00005246,0.00018458,-0.00008243,-0.00005407,-0.00022544,-0.0000 6154,-0.00026260,-0.00010028,-0.00000444,-0.00002841,-0.00001371,0.000 34566,0.00222204,-0.00014899,0.24533770,-0.00916423,0.00392896,-0.0093 0997,0.00104765,-0.00256219,0.00111112,-0.00120024,-0.00001127,0.00053 005,0.00046207,-0.00012460,-0.00018710,-0.00024295,-0.00007561,-0.0000 5542,0.00030852,0.00005477,0.00026019,0.00035297,0.00012721,-0.0004561 8,0.00011727,0.00002332,-0.00003669,0.00000943,-0.00002076,-0.00000639 ,0.00004702,0.00005681,-0.00002852,-0.00001372,0.00005132,0.00002598,0 .00059895,-0.00013075,0.00097278,-0.09018662,-0.07780572,-0.04143002,- 0.00129471,0.00315578,-0.00355991,-0.00171515,0.00809138,0.00107671,-0 .00003155,-0.00077304,-0.00030019,-0.00003675,0.00001159,-0.00048030,- 0.00008346,-0.00008182,0.00009668,-0.00007417,0.00003902,-0.00010817,0 .00004318,0.00000914,0.00001079,0.00005362,0.00004401,-0.00004635,0.00 011780,-0.00011628,0.00005208,0.00001043,-0.00001531,0.00000252,-0.000 00436,0.00001059,-0.00000328,-0.00000032,-0.00002181,-0.00000169,0.000 00353,0.00000247,-0.00000486,-0.00001878,-0.00002331,-0.00004214,0.000 52149,-0.00050709,0.00219999,-0.00000173,-0.00205384,-0.00212209,0.000 20877,0.00037279,-0.00021816,-0.00000256,-0.00011639,0.00000950,-0.000 06136,-0.00022610,-0.00031396,-0.00076216,0.00007582,0.00010838,0.0002 2931,0.00003480,0.00029669,0.00005634,0.00014761,0.00007392,-0.0000166 5,0.00006018,-0.00008733,0.00221425,-0.00401666,0.00043864,0.09935780, 0.06937517,0.01507868,0.00479307,0.01098614,-0.00012263,-0.00005710,0. 00011865,0.00044449,0.00046697,-0.00081278,0.00004311,-0.00014300,-0.0 0027507,-0.00015255,0.00001963,-0.00002522,-0.00007785,0.00003709,0.00 008941,0.00001878,-0.00003970,0.00011057,-0.00010356,-0.00000123,0.000 03292,-0.00001040,-0.00002201,0.00001796,-0.00002205,0.00000574,0.0000 0962,0.00001695,0.00004461,0.00000128,-0.00001872,0.00109411,-0.001613 55,-0.10594025,-0.04511645,-0.12024643,-0.02719278,-0.01252843,-0.0133 9276,0.00207682,0.00034622,-0.00509871,-0.00005498,0.00021442,0.000124 86,-0.00119063,-0.00090017,0.00006023,-0.00008336,0.00005900,-0.000051 20,0.00002434,0.00003635,-0.00002131,0.00001442,-0.00000882,-0.0000274 4,-0.00009596,0.00010122,-0.00001691,0.00018724,-0.00006937,-0.0004014 3,-0.00000077,-0.00002805,0.00001753,-0.00000404,-0.00000268,-0.000050 55,0.00000519,-0.00001215,-0.00001027,0.00001402,-0.00000185,-0.000031 41,0.00002879,-0.00005855,0.00001439,0.00008398,0.00057450,-0.00054832 ,-0.00012898,0.00040762,0.00051550,0.00018430,-0.00026290,-0.00010495, -0.00006481,0.00011736,0.00008253,-0.00004634,0.00004916,0.00009824,0. 00015081,0.00007993,-0.00022850,-0.00002238,-0.00003699,0.00004739,-0. 00002525,-0.00007731,0.00006800,-0.00003735,-0.00011165,0.00001127,-0. 00006405,0.00009412,0.00093745,0.11453209,0.04930941,0.13105114,-0.289 83337,-0.00069918,-0.10376558,0.00003037,-0.00050648,0.00049442,0.0008 1026,-0.00048622,0.00035405,-0.00017492,0.00012638,0.00023136,0.000186 21,-0.00005101,0.00012442,0.00014001,-0.00004667,-0.00027069,0.0009608 9,0.00010638,0.00218554,0.00035280,-0.00003315,-0.00024407,0.00000538, 0.00000531,-0.00002425,0.00002244,-0.00000660,-0.00001281,0.00002148,0 .00006427,-0.00003434,0.00004367,-0.00005990,0.00008811,-0.01947112,-0 .00152334,-0.01051217,0.00096262,-0.00065964,-0.00095684,0.00007112,-0 .00010245,-0.00032429,0.00035408,0.00019891,0.00107280,0.00065637,-0.0 0013095,0.00021031,-0.00004018,-0.00002909,-0.00023633,0.00006930,0.00 001365,-0.00000454,0.00000452,-0.00000332,-0.00000129,0.00000829,0.000 01697,0.00001805,-0.00006221,-0.00000173,0.00004859,0.00002320,0.00000 229,0.00001583,-0.00000307,0.00000163,-0.00000472,0.00000176,-0.000003 87,-0.00000646,0.00000609,0.00000249,-0.00002494,0.00000773,-0.0000129 1,0.00000498,0.00010300,0.00064012,-0.00101182,-0.00053487,0.00264178, 0.00114714,-0.00010002,-0.00089644,0.00080659,0.00032675,-0.00010036,- 0.00058008,0.00032588,0.00047248,0.00036584,0.00029708,0.00010184,-0.0 0013596,-0.00006004,-0.00002318,-0.00002664,0.00009475,-0.00018401,-0. 00001188,-0.00000358,-0.00008367,0.00003399,0.00011910,-0.00004867,0.0 0005806,-0.00176483,-0.00084896,0.00255564,0.30604303,0.01219631,-0.02 021746,0.00531748,-0.00037340,0.00197505,-0.00040447,0.00023770,0.0022 3095,0.00037420,-0.00002375,0.00014521,-0.00002026,-0.00001613,0.00009 515,-0.00005851,0.00001223,0.00000855,0.00006799,-0.00017745,-0.001007 03,0.00001373,0.00000430,0.00021508,0.00008752,0.00000223,-0.00001479, -0.00002758,-0.00001198,-0.00000170,-0.00001202,-0.00001771,-0.0002401 4,-0.00002576,-0.00013463,-0.00019619,0.00002839,-0.02045574,-0.001735 64,0.00466703,-0.00212122,-0.00406249,-0.00798522,0.00251607,0.0063221 4,0.00125759,0.00013636,0.00065832,-0.00034869,-0.00003577,-0.00034969 ,-0.00024743,-0.00015858,-0.00017143,0.00005726,-0.00007974,0.00012074 ,-0.00012170,0.00007263,0.00000845,-0.00003033,0.00000576,-0.00001954, 0.00001546,0.00020399,0.00005710,-0.00004682,-0.00002396,0.00001728,0. 00000338,-0.00000870,0.00000557,-0.00001716,-0.00000014,-0.00002440,-0 .00000545,0.00000998,0.00000718,-0.00001209,-0.00001277,-0.00005720,0. 00002770,0.00101567,-0.00353386,0.00775158,0.00734665,-0.01840806,-0.0 0684339,0.00361933,-0.00306247,-0.00129218,-0.00062235,0.00055828,0.00 050911,-0.00137341,0.00067213,0.00033277,0.00004500,0.00032989,-0.0012 3794,0.00016563,-0.00007784,0.00101212,-0.00005929,-0.00016206,-0.0002 3575,-0.00008226,0.00084106,-0.00023398,0.00034475,-0.00076007,-0.0001 2285,-0.00429291,0.00300981,0.00162785,0.00214731,0.03682414,-0.097179 23,0.00655937,-0.09982612,-0.03014426,0.00111600,-0.01167153,0.0024450 6,-0.00005566,-0.00581843,-0.00176016,0.00002306,0.00006808,0.00018152 ,0.00001382,0.00011478,0.00031846,-0.00002054,0.00000472,-0.00236488,- 0.00013087,0.00112219,0.00133692,-0.00001447,-0.00021310,0.00002194,-0 .00000749,-0.00002563,0.00008894,0.00000168,-0.00000525,0.00000305,-0. 00002738,-0.00053771,-0.00011269,0.00001197,0.00021644,0.01396410,-0.0 0138001,0.01370678,-0.00161528,-0.00099794,-0.00366211,0.00397942,0.00 154195,0.00016054,-0.00095876,0.00018115,-0.00161109,-0.00029709,-0.00 023424,0.00001158,-0.00001091,-0.00008136,0.00009785,-0.00008035,0.000 04832,-0.00001900,0.00000801,-0.00000117,-0.00000874,0.00000095,0.0000 0211,-0.00001779,0.00013070,0.00006298,-0.00002113,-0.00003144,-0.0000 2348,-0.00003360,-0.00000138,-0.00000178,-0.00000093,-0.00000303,-0.00 000890,0.00000054,0.00000306,0.00000882,0.00001040,-0.00003707,-0.0000 1550,0.00001464,0.00015159,-0.00169759,0.00145374,0.00184630,-0.004023 81,-0.00172638,0.00004906,0.00018097,0.00116472,0.00024208,-0.00020957 ,-0.00034758,-0.00018505,0.00045554,0.00009186,0.00061313,-0.00021055, -0.00004462,-0.00016147,-0.00003827,-0.00002431,0.00002808,-0.00004674 ,-0.00009337,-0.00003209,0.00025161,-0.00004034,-0.00040565,0.00036628 ,0.00009023,0.00159437,0.00222327,-0.00143831,0.10837404,-0.00382158,0 .10885799\\0.00001248,-0.00001277,-0.00000375,-0.00000645,-0.00000438, 0.00000565,0.00000710,-0.00000211,0.00000261,0.00000212,-0.00000539,0. 00000152,0.00000111,-0.00000198,0.00000059,0.00000390,0.00000495,0.000 00231,0.00000292,0.00000496,-0.00000431,0.00000271,0.00000931,0.000000 23,0.00000201,0.00000712,0.,0.00000184,-0.00000053,0.00000013,0.000000 98,-0.00000771,0.00000178,-0.00000097,-0.00000750,0.00000122,0.0000103 9,-0.00000304,0.00000429,0.00001063,-0.00000335,-0.00000336,0.00001218 ,-0.00001241,0.00000553,0.00000090,0.00000793,0.00000253,-0.00000608,- 0.00000482,-0.00000570,0.00000725,-0.00000229,-0.00000198,0.00000220,- 0.00000549,-0.00000096,0.00000114,-0.00000201,-0.00000036,0.00000405,0 .00000477,-0.00000244,0.00000265,0.00000529,0.00000409,0.00000274,0.00 000927,-0.00000078,0.00000202,0.00000710,-0.00000043,0.00000185,-0.000 00054,0.00000003,0.00000108,-0.00000782,-0.00000111,-0.00000091,-0.000 00758,-0.00000069,-0.00000878,-0.00000315,0.00003664,-0.00000641,-0.00 000603,-0.00003677,-0.00002413,-0.00000296,-0.00001384,-0.00000616,-0. 00000164,-0.00000503,0.00000581,0.00002294,-0.00000071,-0.00002498,-0. 00000193,0.00001244,-0.00000648,-0.00000126,0.00000473,-0.00000887,0.0 0001171,0.00000518,-0.00000849,0.00001124,-0.00000664,0.00000272,-0.00 000274,0.00000219,0.00000285,-0.00000290,-0.00000179,0.00000108,0.0000 0772,-0.00000308\\\@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 1 hours 53 minutes 1.9 seconds. File lengths (MBytes): RWF= 370 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 12:03:41 2018.