Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/246442/Gau-14369.inp" -scrdir="/scratch/webmo-13362/246442/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 14370. 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 ----------- 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 2 B6 1 A5 3 D4 0 H 7 B7 2 A6 6 D5 0 H 6 B8 5 A7 7 D6 0 H 5 B9 4 A8 6 D7 0 H 4 B10 3 A9 5 D8 0 H 3 B11 2 A10 4 D9 0 C 1 B12 2 A11 12 D10 0 C 13 B13 1 A12 12 D11 0 C 14 B14 13 A13 12 D12 0 H 15 B15 14 A14 13 D13 0 C 15 B16 14 A15 16 D14 0 C 17 B17 15 A16 16 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 C 20 B20 19 A19 18 D18 0 C 17 B21 15 A20 18 D19 0 H 22 B22 17 A21 21 D20 0 H 21 B23 20 A22 22 D21 0 H 20 B24 19 A23 21 D22 0 H 19 B25 18 A24 20 D23 0 H 18 B26 17 A25 19 D24 0 C 15 B27 14 A26 16 D25 0 C 28 B28 15 A27 27 D26 0 O 29 B29 28 A28 27 D27 0 C 30 B30 29 A29 28 D28 0 O 31 B31 30 A30 29 D29 0 C 1 B32 2 A31 13 D30 0 H 33 B33 1 A32 28 D31 0 O 29 B34 28 A33 30 D32 0 H 28 B35 15 A34 29 D33 0 H 14 B36 13 A35 15 D34 0 H 13 B37 1 A36 14 D35 0 H 1 B38 2 A37 13 D36 0 Variables: B1 1.46732 B2 1.40762 B3 1.39174 B4 1.39715 B5 1.39659 B6 1.40773 B7 1.08824 B8 1.08659 B9 1.08652 B10 1.08637 B11 1.08463 B12 1.39339 B13 1.40097 B14 1.39339 B15 1.08602 B16 1.46732 B17 1.40762 B18 1.39174 B19 1.39715 B20 1.39659 B21 1.40773 B22 1.08824 B23 1.08659 B24 1.08652 B25 1.08637 B26 1.08463 B27 2.30014 B28 1.47844 B29 1.39903 B30 1.39903 B31 1.20301 B32 2.30014 B33 1.0809 B34 1.20301 B35 1.0809 B36 1.08699 B37 1.08699 B38 1.08602 A1 122.82699 A2 120.58378 A3 120.42437 A4 119.6971 A5 118.88566 A6 119.23379 A7 120.22172 A8 120.1401 A9 119.53374 A10 119.99816 A11 124.77456 A12 123.28902 A13 123.28902 A14 117.33129 A15 124.77456 A16 122.82699 A17 120.58378 A18 120.42437 A19 119.6971 A20 118.88566 A21 119.23379 A22 120.22172 A23 120.1401 A24 119.53374 A25 119.99816 A26 98.94377 A27 96.6511 A28 107.48978 A29 108.88881 A30 121.51322 A31 107.90217 A32 86.95786 A33 130.99586 A34 86.95786 A35 117.54061 A36 118.74812 A37 113.79517 D1 178.84244 D2 0.48364 D3 0.29887 D4 -179.91162 D5 179.13069 D6 -179.95929 D7 179.50155 D8 179.24066 D9 178.37287 D10 -26.98472 D11 157.40725 D12 123.62197 D13 25.6786 D14 155.75314 D15 -177.73093 D16 179.03781 D17 -0.48364 D18 -0.29887 D19 179.91162 D20 -179.13069 D21 179.95929 D22 -179.50155 D23 -179.24066 D24 -178.37287 D25 -85.03026 D26 17.54685 D27 121.74973 D28 10.45267 D29 169.19752 D30 115.03672 D31 -128.51687 D32 179.60487 D33 -120.1899 D34 -172.43676 D35 -172.3505 D36 -156.50194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4673 estimate D2E/DX2 ! ! R2 R(1,13) 1.3934 estimate D2E/DX2 ! ! R3 R(1,33) 2.3001 estimate D2E/DX2 ! ! R4 R(1,39) 1.086 estimate D2E/DX2 ! ! R5 R(2,3) 1.4076 estimate D2E/DX2 ! ! R6 R(2,7) 1.4077 estimate D2E/DX2 ! ! R7 R(3,4) 1.3917 estimate D2E/DX2 ! ! R8 R(3,12) 1.0846 estimate D2E/DX2 ! ! R9 R(4,5) 1.3972 estimate D2E/DX2 ! ! R10 R(4,11) 1.0864 estimate D2E/DX2 ! ! R11 R(5,6) 1.3966 estimate D2E/DX2 ! ! R12 R(5,10) 1.0865 estimate D2E/DX2 ! ! R13 R(6,7) 1.3922 estimate D2E/DX2 ! ! R14 R(6,9) 1.0866 estimate D2E/DX2 ! ! R15 R(7,8) 1.0882 estimate D2E/DX2 ! ! R16 R(13,14) 1.401 estimate D2E/DX2 ! ! R17 R(13,38) 1.087 estimate D2E/DX2 ! ! R18 R(14,15) 1.3934 estimate D2E/DX2 ! ! R19 R(14,37) 1.087 estimate D2E/DX2 ! ! R20 R(15,16) 1.086 estimate D2E/DX2 ! ! R21 R(15,17) 1.4673 estimate D2E/DX2 ! ! R22 R(15,28) 2.3001 estimate D2E/DX2 ! ! R23 R(17,18) 1.4076 estimate D2E/DX2 ! ! R24 R(17,22) 1.4077 estimate D2E/DX2 ! ! R25 R(18,19) 1.3917 estimate D2E/DX2 ! ! R26 R(18,27) 1.0846 estimate D2E/DX2 ! ! R27 R(19,20) 1.3972 estimate D2E/DX2 ! ! R28 R(19,26) 1.0864 estimate D2E/DX2 ! ! R29 R(20,21) 1.3966 estimate D2E/DX2 ! ! R30 R(20,25) 1.0865 estimate D2E/DX2 ! ! R31 R(21,22) 1.3922 estimate D2E/DX2 ! ! R32 R(21,24) 1.0866 estimate D2E/DX2 ! ! R33 R(22,23) 1.0882 estimate D2E/DX2 ! ! R34 R(28,29) 1.4784 estimate D2E/DX2 ! ! R35 R(28,33) 1.3866 estimate D2E/DX2 ! ! R36 R(28,36) 1.0809 estimate D2E/DX2 ! ! R37 R(29,30) 1.399 estimate D2E/DX2 ! ! R38 R(29,35) 1.203 estimate D2E/DX2 ! ! R39 R(30,31) 1.399 estimate D2E/DX2 ! ! R40 R(31,32) 1.203 estimate D2E/DX2 ! ! R41 R(31,33) 1.4784 estimate D2E/DX2 ! ! R42 R(33,34) 1.0809 estimate D2E/DX2 ! ! A1 A(2,1,13) 124.7746 estimate D2E/DX2 ! ! A2 A(2,1,33) 107.9022 estimate D2E/DX2 ! ! A3 A(2,1,39) 113.7952 estimate D2E/DX2 ! ! A4 A(13,1,33) 98.9438 estimate D2E/DX2 ! ! A5 A(13,1,39) 117.3313 estimate D2E/DX2 ! ! A6 A(33,1,39) 81.5236 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.827 estimate D2E/DX2 ! ! A8 A(1,2,7) 118.8857 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.2873 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.5838 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.9982 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.3983 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.4244 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.5337 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.0375 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.6971 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.1401 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.1609 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.9236 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.2217 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.8547 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.0712 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.2338 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.6894 estimate D2E/DX2 ! ! A25 A(1,13,14) 123.289 estimate D2E/DX2 ! ! A26 A(1,13,38) 118.7481 estimate D2E/DX2 ! ! A27 A(14,13,38) 117.5406 estimate D2E/DX2 ! ! A28 A(13,14,15) 123.289 estimate D2E/DX2 ! ! A29 A(13,14,37) 117.5406 estimate D2E/DX2 ! ! A30 A(15,14,37) 118.7481 estimate D2E/DX2 ! ! A31 A(14,15,16) 117.3313 estimate D2E/DX2 ! ! A32 A(14,15,17) 124.7746 estimate D2E/DX2 ! ! A33 A(14,15,28) 98.9438 estimate D2E/DX2 ! ! A34 A(16,15,17) 113.7952 estimate D2E/DX2 ! ! A35 A(16,15,28) 81.5236 estimate D2E/DX2 ! ! A36 A(17,15,28) 107.9022 estimate D2E/DX2 ! ! A37 A(15,17,18) 122.827 estimate D2E/DX2 ! ! A38 A(15,17,22) 118.8857 estimate D2E/DX2 ! ! A39 A(18,17,22) 118.2873 estimate D2E/DX2 ! ! A40 A(17,18,19) 120.5838 estimate D2E/DX2 ! ! A41 A(17,18,27) 119.9982 estimate D2E/DX2 ! ! A42 A(19,18,27) 119.3983 estimate D2E/DX2 ! ! A43 A(18,19,20) 120.4244 estimate D2E/DX2 ! ! A44 A(18,19,26) 119.5337 estimate D2E/DX2 ! ! A45 A(20,19,26) 120.0375 estimate D2E/DX2 ! ! A46 A(19,20,21) 119.6971 estimate D2E/DX2 ! ! A47 A(19,20,25) 120.1401 estimate D2E/DX2 ! ! A48 A(21,20,25) 120.1609 estimate D2E/DX2 ! ! A49 A(20,21,22) 119.9236 estimate D2E/DX2 ! ! A50 A(20,21,24) 120.2217 estimate D2E/DX2 ! ! A51 A(22,21,24) 119.8547 estimate D2E/DX2 ! ! A52 A(17,22,21) 121.0712 estimate D2E/DX2 ! ! A53 A(17,22,23) 119.2338 estimate D2E/DX2 ! ! A54 A(21,22,23) 119.6894 estimate D2E/DX2 ! ! A55 A(15,28,29) 96.6511 estimate D2E/DX2 ! ! A56 A(15,28,33) 109.6097 estimate D2E/DX2 ! ! A57 A(15,28,36) 86.9579 estimate D2E/DX2 ! ! A58 A(29,28,33) 107.512 estimate D2E/DX2 ! ! A59 A(29,28,36) 120.3264 estimate D2E/DX2 ! ! A60 A(33,28,36) 127.1289 estimate D2E/DX2 ! ! A61 A(28,29,30) 107.4898 estimate D2E/DX2 ! ! A62 A(28,29,35) 130.9959 estimate D2E/DX2 ! ! A63 A(30,29,35) 121.5132 estimate D2E/DX2 ! ! A64 A(29,30,31) 108.8888 estimate D2E/DX2 ! ! A65 A(30,31,32) 121.5132 estimate D2E/DX2 ! ! A66 A(30,31,33) 107.4898 estimate D2E/DX2 ! ! A67 A(32,31,33) 130.9959 estimate D2E/DX2 ! ! A68 A(1,33,28) 109.6097 estimate D2E/DX2 ! ! A69 A(1,33,31) 96.6511 estimate D2E/DX2 ! ! A70 A(1,33,34) 86.9579 estimate D2E/DX2 ! ! A71 A(28,33,31) 107.512 estimate D2E/DX2 ! ! A72 A(28,33,34) 127.1289 estimate D2E/DX2 ! ! A73 A(31,33,34) 120.3264 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -25.7671 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 154.3213 estimate D2E/DX2 ! ! D3 D(33,1,2,3) 89.2696 estimate D2E/DX2 ! ! D4 D(33,1,2,7) -90.642 estimate D2E/DX2 ! ! D5 D(39,1,2,3) 177.7309 estimate D2E/DX2 ! ! D6 D(39,1,2,7) -2.1807 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 178.5683 estimate D2E/DX2 ! ! D8 D(2,1,13,38) 6.2178 estimate D2E/DX2 ! ! D9 D(33,1,13,14) 59.3517 estimate D2E/DX2 ! ! D10 D(33,1,13,38) -112.9988 estimate D2E/DX2 ! ! D11 D(39,1,13,14) -25.6786 estimate D2E/DX2 ! ! D12 D(39,1,13,38) 161.9709 estimate D2E/DX2 ! ! D13 D(2,1,33,28) 179.1171 estimate D2E/DX2 ! ! D14 D(2,1,33,31) -69.5896 estimate D2E/DX2 ! ! D15 D(2,1,33,34) 50.6003 estimate D2E/DX2 ! ! D16 D(13,1,33,28) -49.767 estimate D2E/DX2 ! ! D17 D(13,1,33,31) 61.5263 estimate D2E/DX2 ! ! D18 D(13,1,33,34) -178.2838 estimate D2E/DX2 ! ! D19 D(39,1,33,28) 66.7501 estimate D2E/DX2 ! ! D20 D(39,1,33,31) 178.0434 estimate D2E/DX2 ! ! D21 D(39,1,33,34) -61.7667 estimate D2E/DX2 ! ! D22 D(1,2,3,4) 178.8424 estimate D2E/DX2 ! ! D23 D(1,2,3,12) -2.7847 estimate D2E/DX2 ! ! D24 D(7,2,3,4) -1.2454 estimate D2E/DX2 ! ! D25 D(7,2,3,12) 177.1274 estimate D2E/DX2 ! ! D26 D(1,2,7,6) -178.8223 estimate D2E/DX2 ! ! D27 D(1,2,7,8) 0.3083 estimate D2E/DX2 ! ! D28 D(3,2,7,6) 1.262 estimate D2E/DX2 ! ! D29 D(3,2,7,8) -179.6073 estimate D2E/DX2 ! ! D30 D(2,3,4,5) 0.4836 estimate D2E/DX2 ! ! D31 D(2,3,4,11) 179.7243 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -177.8989 estimate D2E/DX2 ! ! D33 D(12,3,4,11) 1.3417 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 0.2989 estimate D2E/DX2 ! ! D35 D(3,4,5,10) 179.8004 estimate D2E/DX2 ! ! D36 D(11,4,5,6) -178.938 estimate D2E/DX2 ! ! D37 D(11,4,5,10) 0.5636 estimate D2E/DX2 ! ! D38 D(4,5,6,7) -0.2873 estimate D2E/DX2 ! ! D39 D(4,5,6,9) 179.7535 estimate D2E/DX2 ! ! D40 D(10,5,6,7) -179.7887 estimate D2E/DX2 ! ! D41 D(10,5,6,9) 0.252 estimate D2E/DX2 ! ! D42 D(5,6,7,2) -0.5079 estimate D2E/DX2 ! ! D43 D(5,6,7,8) -179.6347 estimate D2E/DX2 ! ! D44 D(9,6,7,2) 179.4515 estimate D2E/DX2 ! ! D45 D(9,6,7,8) 0.3247 estimate D2E/DX2 ! ! D46 D(1,13,14,15) 0.0 estimate D2E/DX2 ! ! D47 D(1,13,14,37) -172.4368 estimate D2E/DX2 ! ! D48 D(38,13,14,15) 172.4368 estimate D2E/DX2 ! ! D49 D(38,13,14,37) 0.0 estimate D2E/DX2 ! ! D50 D(13,14,15,16) 25.6786 estimate D2E/DX2 ! ! D51 D(13,14,15,17) -178.5683 estimate D2E/DX2 ! ! D52 D(13,14,15,28) -59.3517 estimate D2E/DX2 ! ! D53 D(37,14,15,16) -161.9709 estimate D2E/DX2 ! ! D54 D(37,14,15,17) -6.2178 estimate D2E/DX2 ! ! D55 D(37,14,15,28) 112.9988 estimate D2E/DX2 ! ! D56 D(14,15,17,18) 25.7671 estimate D2E/DX2 ! ! D57 D(14,15,17,22) -154.3213 estimate D2E/DX2 ! ! D58 D(16,15,17,18) -177.7309 estimate D2E/DX2 ! ! D59 D(16,15,17,22) 2.1807 estimate D2E/DX2 ! ! D60 D(28,15,17,18) -89.2696 estimate D2E/DX2 ! ! D61 D(28,15,17,22) 90.642 estimate D2E/DX2 ! ! D62 D(14,15,28,29) -61.5263 estimate D2E/DX2 ! ! D63 D(14,15,28,33) 49.767 estimate D2E/DX2 ! ! D64 D(14,15,28,36) 178.2838 estimate D2E/DX2 ! ! D65 D(16,15,28,29) -178.0434 estimate D2E/DX2 ! ! D66 D(16,15,28,33) -66.7501 estimate D2E/DX2 ! ! D67 D(16,15,28,36) 61.7667 estimate D2E/DX2 ! ! D68 D(17,15,28,29) 69.5896 estimate D2E/DX2 ! ! D69 D(17,15,28,33) -179.1171 estimate D2E/DX2 ! ! D70 D(17,15,28,36) -50.6003 estimate D2E/DX2 ! ! D71 D(15,17,18,19) -178.8424 estimate D2E/DX2 ! ! D72 D(15,17,18,27) 2.7847 estimate D2E/DX2 ! ! D73 D(22,17,18,19) 1.2454 estimate D2E/DX2 ! ! D74 D(22,17,18,27) -177.1274 estimate D2E/DX2 ! ! D75 D(15,17,22,21) 178.8223 estimate D2E/DX2 ! ! D76 D(15,17,22,23) -0.3083 estimate D2E/DX2 ! ! D77 D(18,17,22,21) -1.262 estimate D2E/DX2 ! ! D78 D(18,17,22,23) 179.6073 estimate D2E/DX2 ! ! D79 D(17,18,19,20) -0.4836 estimate D2E/DX2 ! ! D80 D(17,18,19,26) -179.7243 estimate D2E/DX2 ! ! D81 D(27,18,19,20) 177.8989 estimate D2E/DX2 ! ! D82 D(27,18,19,26) -1.3417 estimate D2E/DX2 ! ! D83 D(18,19,20,21) -0.2989 estimate D2E/DX2 ! ! D84 D(18,19,20,25) -179.8004 estimate D2E/DX2 ! ! D85 D(26,19,20,21) 178.938 estimate D2E/DX2 ! ! D86 D(26,19,20,25) -0.5636 estimate D2E/DX2 ! ! D87 D(19,20,21,22) 0.2873 estimate D2E/DX2 ! ! D88 D(19,20,21,24) -179.7535 estimate D2E/DX2 ! ! D89 D(25,20,21,22) 179.7887 estimate D2E/DX2 ! ! D90 D(25,20,21,24) -0.252 estimate D2E/DX2 ! ! D91 D(20,21,22,17) 0.5079 estimate D2E/DX2 ! ! D92 D(20,21,22,23) 179.6347 estimate D2E/DX2 ! ! D93 D(24,21,22,17) -179.4515 estimate D2E/DX2 ! ! D94 D(24,21,22,23) -0.3247 estimate D2E/DX2 ! ! D95 D(15,28,29,30) 106.6716 estimate D2E/DX2 ! ! D96 D(15,28,29,35) -73.7235 estimate D2E/DX2 ! ! D97 D(33,28,29,30) -6.3512 estimate D2E/DX2 ! ! D98 D(33,28,29,35) 173.2536 estimate D2E/DX2 ! ! D99 D(36,28,29,30) -162.9667 estimate D2E/DX2 ! ! D100 D(36,28,29,35) 16.6382 estimate D2E/DX2 ! ! D101 D(15,28,33,1) 0.0 estimate D2E/DX2 ! ! D102 D(15,28,33,31) -103.9659 estimate D2E/DX2 ! ! D103 D(15,28,33,34) 101.4825 estimate D2E/DX2 ! ! D104 D(29,28,33,1) 103.9659 estimate D2E/DX2 ! ! D105 D(29,28,33,31) 0.0 estimate D2E/DX2 ! ! D106 D(29,28,33,34) -154.5516 estimate D2E/DX2 ! ! D107 D(36,28,33,1) -101.4825 estimate D2E/DX2 ! ! D108 D(36,28,33,31) 154.5516 estimate D2E/DX2 ! ! D109 D(36,28,33,34) 0.0 estimate D2E/DX2 ! ! D110 D(28,29,30,31) 10.4527 estimate D2E/DX2 ! ! D111 D(35,29,30,31) -169.1975 estimate D2E/DX2 ! ! D112 D(29,30,31,32) 169.1975 estimate D2E/DX2 ! ! D113 D(29,30,31,33) -10.4527 estimate D2E/DX2 ! ! D114 D(30,31,33,1) -106.6716 estimate D2E/DX2 ! ! D115 D(30,31,33,28) 6.3512 estimate D2E/DX2 ! ! D116 D(30,31,33,34) 162.9667 estimate D2E/DX2 ! ! D117 D(32,31,33,1) 73.7235 estimate D2E/DX2 ! ! D118 D(32,31,33,28) -173.2536 estimate D2E/DX2 ! ! D119 D(32,31,33,34) -16.6382 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 1.467321 3 6 0 1.182840 0.000000 2.230398 4 6 0 1.128498 0.024204 3.620867 5 6 0 -0.102966 0.038725 4.280651 6 6 0 -1.285841 0.022525 3.538353 7 6 0 -1.232588 -0.001901 2.147344 8 1 0 -2.156656 -0.008437 1.572600 9 1 0 -2.248230 0.029587 4.042773 10 1 0 -0.140014 0.054338 5.366423 11 1 0 2.051967 0.019255 4.193048 12 1 0 2.147143 -0.045635 1.735972 13 6 0 1.030732 0.497546 -0.794719 14 6 0 1.010932 0.455497 -2.194921 15 6 0 -0.041418 -0.087958 -2.928921 16 1 0 -1.021536 -0.100100 -2.461297 17 6 0 -0.082871 -0.175992 -4.393012 18 6 0 1.077938 -0.222777 -5.187826 19 6 0 0.984315 -0.281992 -6.575151 20 6 0 -0.265309 -0.306038 -7.199564 21 6 0 -1.426727 -0.276670 -6.424510 22 6 0 -1.334177 -0.217643 -5.036603 23 1 0 -2.241633 -0.188901 -4.436626 24 1 0 -2.402988 -0.299068 -6.901055 25 1 0 -0.333029 -0.355563 -8.282835 26 1 0 1.891255 -0.322045 -7.171864 27 1 0 2.055863 -0.239485 -4.718993 28 6 0 0.008304 -2.230212 -2.092914 29 6 0 1.375997 -2.559716 -2.547474 30 8 0 2.204764 -2.561162 -1.420338 31 6 0 1.408169 -2.491392 -0.272355 32 8 0 1.868809 -2.670273 0.824480 33 6 0 0.027902 -2.188593 -0.707045 34 1 0 -0.804117 -2.355225 -0.037472 35 8 0 1.805618 -2.804471 -3.644177 36 1 0 -0.842157 -2.436009 -2.727511 37 1 0 1.914945 0.753947 -2.719542 38 1 0 1.948952 0.826167 -0.314698 39 1 0 -0.992926 -0.039343 -0.438176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467321 0.000000 3 C 2.524636 1.407621 0.000000 4 C 3.792726 2.431431 1.391741 0.000000 5 C 4.282065 2.815481 2.420400 1.397150 0.000000 6 C 3.764816 2.437841 2.793858 2.415749 1.396590 7 C 2.475958 1.407732 2.416857 2.783286 2.414269 8 H 2.669140 2.159241 3.403675 3.871524 3.399031 9 H 4.625952 3.418826 3.880441 3.402988 2.158432 10 H 5.368524 3.901993 3.404049 2.158007 1.086515 11 H 4.668253 3.411822 2.146566 1.086375 2.156801 12 H 2.761504 2.164366 1.084629 2.143676 3.397867 13 C 1.393392 2.535111 3.069532 4.441961 5.220649 14 C 2.459093 3.826418 4.452019 5.832943 6.583882 15 C 2.930534 4.397316 5.303312 6.654398 7.210948 16 H 2.666747 4.060492 5.184718 6.452195 6.805653 17 C 4.397316 5.863560 6.745558 8.107388 8.676343 18 C 5.303312 6.745558 7.422309 8.812300 9.545417 19 C 6.654398 8.107388 8.812300 10.201634 10.914829 20 C 7.210948 8.676343 9.545417 10.914829 11.486538 21 C 6.586837 8.024530 9.043994 10.369634 10.791307 22 C 5.214860 6.642922 7.693636 9.004168 9.401746 23 H 4.974359 6.318005 7.497460 8.736498 8.978676 24 H 7.313573 8.711688 9.814838 11.103457 11.420804 25 H 8.297150 9.762319 10.627905 11.999101 12.571777 26 H 7.424028 8.849637 9.434410 10.825190 11.630442 27 H 5.152943 6.523373 7.008106 8.395403 9.259133 28 C 3.058464 4.201093 5.004438 6.243759 6.766298 29 C 3.864601 4.956217 5.423792 6.692260 7.454028 30 O 3.665774 4.445122 4.575123 5.766820 6.677298 31 C 2.874744 3.349096 3.538584 4.643664 5.423549 32 O 3.361930 3.322055 3.094756 3.953233 4.813698 33 C 2.300137 3.085220 3.840885 4.983835 5.463990 34 H 2.488994 2.908279 3.826005 4.772853 4.986862 35 O 4.940176 6.103500 6.539384 7.825648 8.633039 36 H 3.752690 4.923411 5.883503 7.087879 7.468939 37 H 3.410478 4.665326 5.060268 6.430537 7.320260 38 H 2.140094 2.767049 2.783342 4.099386 5.093886 39 H 1.086025 2.149039 3.443370 4.580427 4.802651 6 7 8 9 10 6 C 0.000000 7 C 1.392242 0.000000 8 H 2.150224 1.088244 0.000000 9 H 1.086592 2.150621 2.472162 0.000000 10 H 2.157723 3.399904 4.296961 2.489425 0.000000 11 H 3.401411 3.869581 4.957825 4.302835 2.486528 12 H 3.877964 3.404956 4.307060 4.964504 4.291999 13 C 4.936362 3.745372 4.002458 5.862757 6.287030 14 C 6.191370 4.908958 4.943993 7.050700 7.658950 15 C 6.586837 5.214860 4.974359 7.313573 8.297150 16 H 6.006721 4.614517 4.191567 6.620010 7.878714 17 C 8.024530 6.642922 6.318005 8.711688 9.762319 18 C 9.043994 7.693636 7.497460 9.814838 10.627905 19 C 10.369634 9.004168 8.736498 11.103457 11.999101 20 C 10.791307 9.401746 8.978676 11.420804 12.571777 21 C 9.968350 8.578454 8.034832 10.503936 11.865551 22 C 8.578454 7.187904 6.663468 9.128618 10.474871 23 H 8.034832 6.663468 6.012536 8.482216 10.028745 24 H 10.503936 9.128618 8.482216 10.949856 12.479461 25 H 11.865551 10.474871 10.028745 12.479461 13.656775 26 H 11.176825 9.834050 9.641037 11.959393 12.707335 27 H 8.911756 7.616885 7.575146 9.765560 10.325880 28 C 6.201677 4.948229 4.802013 6.917029 7.802747 29 C 7.126755 5.948820 5.996972 7.954299 8.471206 30 O 6.591538 5.576160 5.873336 7.509109 7.641920 31 C 5.300846 4.361893 4.719842 6.192327 6.377572 32 O 4.956620 4.299865 4.883587 5.881893 5.664637 33 C 4.963705 3.810249 3.836946 5.715057 6.476569 34 H 4.321143 3.239620 3.151048 4.941780 5.953915 35 O 8.314912 7.115252 7.122653 9.140829 9.651382 36 H 6.745539 5.462740 5.109987 7.341181 8.497446 37 H 7.066913 5.845071 5.965036 7.974060 8.372283 38 H 5.094677 4.107256 4.595050 6.102331 6.102019 39 H 3.987783 2.596875 2.323456 4.653971 5.867675 11 12 13 14 15 11 H 0.000000 12 H 2.459775 0.000000 13 C 5.113658 2.818833 0.000000 14 C 6.486925 4.122381 1.400973 0.000000 15 C 7.424028 5.152943 2.459093 1.393392 0.000000 16 H 7.330823 5.259331 2.710437 2.123810 1.086025 17 C 8.849637 6.523373 3.826418 2.535111 1.467321 18 C 9.434410 7.008106 4.452019 3.069532 2.524636 19 C 10.825190 8.395403 5.832943 4.441961 3.792726 20 C 11.630442 9.259133 6.583882 5.220649 4.282065 21 C 11.176825 8.911756 6.191370 4.936362 3.764816 22 C 9.834050 7.616885 4.908958 3.745372 2.475958 23 H 9.641037 7.575146 4.943993 4.002458 2.669140 24 H 11.959393 9.765560 7.050700 5.862757 4.625952 25 H 12.707335 10.325880 7.658950 6.287030 5.368524 26 H 11.371171 8.915796 6.486925 5.113658 4.668253 27 H 8.915796 6.458520 4.122381 2.818833 2.761504 28 C 6.982118 4.899732 3.189253 2.868571 2.300137 29 C 7.248632 5.026249 3.540933 3.057625 2.874744 30 O 6.179967 4.036519 3.335483 3.335483 3.665774 31 C 5.163104 3.249797 3.057625 3.540933 3.864601 32 O 4.314435 2.792312 3.655032 4.429805 4.940176 33 C 5.743026 3.879663 2.868571 3.189253 3.058464 34 H 5.629624 4.145991 3.475399 3.981099 3.752690 35 O 8.334039 6.055891 4.429805 3.655032 3.361930 36 H 7.892934 5.879837 3.981099 3.475399 2.488994 37 H 6.952873 4.532643 2.133662 1.086986 2.140094 38 H 4.580556 2.237089 1.086986 2.133662 3.410478 39 H 5.542837 3.819293 2.123810 2.710437 2.666747 16 17 18 19 20 16 H 0.000000 17 C 2.149039 0.000000 18 C 3.443370 1.407621 0.000000 19 C 4.580427 2.431431 1.391741 0.000000 20 C 4.802651 2.815481 2.420400 1.397150 0.000000 21 C 3.987783 2.437841 2.793858 2.415749 1.396590 22 C 2.596875 1.407732 2.416857 2.783286 2.414269 23 H 2.323456 2.159241 3.403675 3.871524 3.399031 24 H 4.653971 3.418826 3.880441 3.402988 2.158432 25 H 5.867675 3.901993 3.404049 2.158007 1.086515 26 H 5.542837 3.411822 2.146566 1.086375 2.156801 27 H 3.819293 2.164366 1.084629 2.143676 3.397867 28 C 2.394505 3.085220 3.840885 4.983835 5.463990 29 C 3.435884 3.349096 3.538584 4.643664 5.423549 30 O 4.189205 4.445122 4.575123 5.766820 6.677298 31 C 4.051322 4.956217 5.423792 6.692260 7.454028 32 O 5.075059 6.103500 6.539384 7.825648 8.633039 33 C 2.922418 4.201093 5.004438 6.243759 6.766298 34 H 3.317799 4.923411 5.883503 7.087879 7.468939 35 O 4.087251 3.322055 3.094756 3.953233 4.813698 36 H 2.357863 2.908279 3.826005 4.772853 4.986862 37 H 3.069040 2.767049 2.783342 4.099386 5.093886 38 H 3.780166 4.665326 5.060268 6.430537 7.320260 39 H 2.024235 4.060492 5.184718 6.452195 6.805653 21 22 23 24 25 21 C 0.000000 22 C 1.392242 0.000000 23 H 2.150224 1.088244 0.000000 24 H 1.086592 2.150621 2.472162 0.000000 25 H 2.157723 3.399904 4.296961 2.489425 0.000000 26 H 3.401411 3.869581 4.957825 4.302835 2.486528 27 H 3.877964 3.404956 4.307060 4.964504 4.291999 28 C 4.963705 3.810249 3.836946 5.715057 6.476569 29 C 5.300846 4.361893 4.719841 6.192327 6.377572 30 O 6.591538 5.576160 5.873336 7.509109 7.641920 31 C 7.126755 5.948820 5.996972 7.954299 8.471206 32 O 8.314912 7.115252 7.122653 9.140829 9.651382 33 C 6.201677 4.948229 4.802013 6.917029 7.802747 34 H 6.745539 5.462740 5.109987 7.341181 8.497446 35 O 4.956620 4.299865 4.883587 5.881893 5.664637 36 H 4.321143 3.239620 3.151048 4.941780 5.953915 37 H 5.094677 4.107256 4.595050 6.102331 6.102019 38 H 7.066913 5.845071 5.965036 7.974060 8.372283 39 H 6.006721 4.614517 4.191567 6.620010 7.878714 26 27 28 29 30 26 H 0.000000 27 H 2.459775 0.000000 28 C 5.743026 3.879663 0.000000 29 C 5.163104 3.249797 1.478439 0.000000 30 O 6.179967 4.036519 2.320845 1.399034 0.000000 31 C 7.248632 5.026249 2.311335 2.276373 1.399034 32 O 8.334039 6.055891 3.488025 3.409570 2.272439 33 C 6.982118 4.899732 1.386632 2.311335 2.320845 34 H 7.892934 5.879837 2.213707 3.330890 3.317845 35 O 4.314435 2.792312 2.442647 1.203011 2.272439 36 H 5.629624 4.145991 1.080903 2.228884 3.317845 37 H 4.580556 2.237089 3.596269 3.361612 3.572377 38 H 6.952873 4.532643 4.033562 4.096068 3.572377 39 H 7.330823 5.259331 2.922418 4.051322 4.189205 31 32 33 34 35 31 C 0.000000 32 O 1.203011 0.000000 33 C 1.478439 2.442647 0.000000 34 H 2.228884 2.826084 1.080903 0.000000 35 O 3.409570 4.471118 3.488025 4.474467 0.000000 36 H 3.330890 4.474467 2.213707 2.691520 2.826084 37 H 4.096068 4.928236 4.033562 4.924810 3.678212 38 H 3.361612 3.678212 3.596269 4.216337 4.928236 39 H 3.435884 4.087251 2.394505 2.357863 5.075059 36 37 38 39 36 H 0.000000 37 H 4.216337 0.000000 38 H 4.924809 2.406168 0.000000 39 H 3.317799 3.780166 3.069040 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 -0.848492 0.229435 1.465267 2 6 0 -0.831977 0.183643 2.931780 3 6 0 0.012407 0.996655 3.711155 4 6 0 -0.027466 0.931905 5.100817 5 6 0 -0.900466 0.050341 5.743269 6 6 0 -1.733179 -0.774781 4.984175 7 6 0 -1.693925 -0.710943 3.593952 8 1 0 -2.348717 -1.351373 3.006268 9 1 0 -2.412523 -1.466401 5.474928 10 1 0 -0.925470 0.001270 6.828388 11 1 0 0.635000 1.563883 5.685586 12 1 0 0.720508 1.662081 3.229260 13 6 0 -0.481147 1.334744 0.700486 14 6 0 -0.481147 1.334744 -0.700486 15 6 0 -0.848492 0.229435 -1.465267 16 1 0 -1.527190 -0.487136 -1.012118 17 6 0 -0.831977 0.183643 -2.931780 18 6 0 0.012407 0.996655 -3.711155 19 6 0 -0.027466 0.931905 -5.100817 20 6 0 -0.900466 0.050341 -5.743269 21 6 0 -1.733179 -0.774781 -4.984175 22 6 0 -1.693925 -0.710943 -3.593952 23 1 0 -2.348717 -1.351373 -3.006268 24 1 0 -2.412523 -1.466401 -5.474928 25 1 0 -0.925470 0.001270 -6.828388 26 1 0 0.635000 1.563883 -5.685586 27 1 0 0.720508 1.662081 -3.229260 28 6 0 0.711745 -1.274021 -0.693316 29 6 0 1.906173 -0.524879 -1.138186 30 8 0 2.505490 0.025254 0.000000 31 6 0 1.906173 -0.524879 1.138186 32 8 0 2.370569 -0.359519 2.235559 33 6 0 0.711745 -1.274021 0.693316 34 1 0 0.249272 -2.001198 1.345760 35 8 0 2.370569 -0.359519 -2.235559 36 1 0 0.249272 -2.001198 -1.345760 37 1 0 -0.059436 2.201402 -1.203084 38 1 0 -0.059436 2.201402 1.203084 39 1 0 -1.527190 -0.487136 1.012118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6216694 0.1406085 0.1262367 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 1793.5905059276 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 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) = -997.378140755 A.U. after 15 cycles NFock= 15 Conv=0.73D-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 -- -19.19667 -19.14229 -19.14229 -10.31952 -10.31950 Alpha occ. eigenvalues -- -10.22671 -10.22670 -10.22099 -10.22040 -10.20999 Alpha occ. eigenvalues -- -10.20955 -10.20955 -10.20947 -10.20162 -10.20162 Alpha occ. eigenvalues -- -10.19926 -10.19926 -10.19858 -10.19858 -10.19805 Alpha occ. eigenvalues -- -10.19805 -10.19649 -10.19649 -1.11762 -1.05257 Alpha occ. eigenvalues -- -1.01421 -0.87183 -0.86605 -0.84022 -0.81066 Alpha occ. eigenvalues -- -0.79335 -0.76003 -0.75311 -0.75234 -0.71335 Alpha occ. eigenvalues -- -0.67875 -0.66325 -0.62198 -0.61488 -0.61034 Alpha occ. eigenvalues -- -0.60289 -0.59284 -0.56772 -0.54724 -0.53481 Alpha occ. eigenvalues -- -0.51564 -0.49366 -0.48978 -0.48154 -0.47490 Alpha occ. eigenvalues -- -0.46928 -0.45417 -0.45392 -0.44988 -0.43672 Alpha occ. eigenvalues -- -0.43150 -0.43009 -0.42612 -0.42363 -0.42137 Alpha occ. eigenvalues -- -0.39839 -0.39825 -0.38518 -0.38397 -0.37936 Alpha occ. eigenvalues -- -0.37368 -0.35657 -0.35653 -0.35388 -0.34952 Alpha occ. eigenvalues -- -0.34434 -0.31224 -0.29768 -0.29340 -0.26857 Alpha occ. eigenvalues -- -0.26616 -0.25980 -0.25700 -0.25453 -0.21628 Alpha virt. eigenvalues -- -0.07563 -0.06728 -0.01218 -0.00758 -0.00658 Alpha virt. eigenvalues -- 0.02152 0.03643 0.05975 0.06846 0.08775 Alpha virt. eigenvalues -- 0.09014 0.10884 0.11693 0.11818 0.12208 Alpha virt. eigenvalues -- 0.14123 0.14454 0.15291 0.15495 0.15747 Alpha virt. eigenvalues -- 0.16679 0.17101 0.17641 0.18229 0.18636 Alpha virt. eigenvalues -- 0.20330 0.20627 0.21320 0.23380 0.24829 Alpha virt. eigenvalues -- 0.25286 0.25959 0.26895 0.29178 0.29673 Alpha virt. eigenvalues -- 0.29965 0.31002 0.31144 0.32689 0.33435 Alpha virt. eigenvalues -- 0.33492 0.36071 0.37244 0.39791 0.40231 Alpha virt. eigenvalues -- 0.42216 0.43036 0.45126 0.45733 0.47877 Alpha virt. eigenvalues -- 0.50575 0.50604 0.51642 0.51821 0.53135 Alpha virt. eigenvalues -- 0.53398 0.53739 0.54339 0.54765 0.55528 Alpha virt. eigenvalues -- 0.55606 0.56467 0.57212 0.57610 0.58308 Alpha virt. eigenvalues -- 0.58622 0.58904 0.58904 0.59334 0.59546 Alpha virt. eigenvalues -- 0.60309 0.60563 0.60701 0.60993 0.61115 Alpha virt. eigenvalues -- 0.61283 0.61731 0.62960 0.63209 0.64236 Alpha virt. eigenvalues -- 0.65212 0.66615 0.66827 0.68460 0.69677 Alpha virt. eigenvalues -- 0.72033 0.73153 0.73798 0.74938 0.76281 Alpha virt. eigenvalues -- 0.78507 0.78530 0.80097 0.81234 0.81600 Alpha virt. eigenvalues -- 0.82159 0.82885 0.83166 0.83195 0.84179 Alpha virt. eigenvalues -- 0.84427 0.84957 0.85511 0.86356 0.86436 Alpha virt. eigenvalues -- 0.87917 0.88219 0.89717 0.91031 0.91131 Alpha virt. eigenvalues -- 0.91447 0.91946 0.92657 0.93805 0.94790 Alpha virt. eigenvalues -- 0.95696 0.96833 0.97123 0.97285 0.99538 Alpha virt. eigenvalues -- 0.99747 1.00374 1.01046 1.03019 1.04933 Alpha virt. eigenvalues -- 1.06520 1.06524 1.07762 1.08479 1.09271 Alpha virt. eigenvalues -- 1.10654 1.11777 1.14368 1.14530 1.14944 Alpha virt. eigenvalues -- 1.15357 1.16413 1.18731 1.19873 1.20915 Alpha virt. eigenvalues -- 1.21910 1.24953 1.26264 1.27587 1.27760 Alpha virt. eigenvalues -- 1.29493 1.30022 1.30265 1.35481 1.36628 Alpha virt. eigenvalues -- 1.37105 1.38902 1.41874 1.42831 1.43060 Alpha virt. eigenvalues -- 1.43440 1.45068 1.45106 1.46351 1.46665 Alpha virt. eigenvalues -- 1.47646 1.48157 1.48843 1.49396 1.50464 Alpha virt. eigenvalues -- 1.50637 1.51291 1.52431 1.54716 1.58627 Alpha virt. eigenvalues -- 1.59526 1.63172 1.69604 1.70654 1.72121 Alpha virt. eigenvalues -- 1.75056 1.77391 1.78093 1.78271 1.78597 Alpha virt. eigenvalues -- 1.79683 1.79829 1.80469 1.81604 1.82032 Alpha virt. eigenvalues -- 1.82036 1.83123 1.85078 1.87658 1.87659 Alpha virt. eigenvalues -- 1.89414 1.89897 1.89946 1.90584 1.92701 Alpha virt. eigenvalues -- 1.95408 1.96394 1.96653 1.97562 1.97736 Alpha virt. eigenvalues -- 1.99027 2.02613 2.03037 2.04943 2.05348 Alpha virt. eigenvalues -- 2.06088 2.07422 2.08753 2.10113 2.11564 Alpha virt. eigenvalues -- 2.12799 2.13902 2.14017 2.15057 2.15062 Alpha virt. eigenvalues -- 2.15865 2.16178 2.16546 2.18584 2.19675 Alpha virt. eigenvalues -- 2.24101 2.24239 2.27371 2.28730 2.29491 Alpha virt. eigenvalues -- 2.29851 2.30511 2.30797 2.32793 2.33023 Alpha virt. eigenvalues -- 2.35172 2.38930 2.39192 2.43932 2.45530 Alpha virt. eigenvalues -- 2.48166 2.48420 2.53944 2.54487 2.55595 Alpha virt. eigenvalues -- 2.57058 2.58565 2.59710 2.62644 2.64537 Alpha virt. eigenvalues -- 2.65418 2.66017 2.67371 2.67599 2.68865 Alpha virt. eigenvalues -- 2.71000 2.72432 2.72638 2.73269 2.74960 Alpha virt. eigenvalues -- 2.74974 2.76305 2.77406 2.80689 2.83249 Alpha virt. eigenvalues -- 2.83680 2.89940 2.93219 2.93242 2.99270 Alpha virt. eigenvalues -- 3.01057 3.04501 3.10903 3.12569 3.15290 Alpha virt. eigenvalues -- 3.17682 3.24103 3.40671 3.42097 4.02811 Alpha virt. eigenvalues -- 4.07973 4.08146 4.08393 4.10478 4.11622 Alpha virt. eigenvalues -- 4.11810 4.14597 4.16296 4.26921 4.32895 Alpha virt. eigenvalues -- 4.33067 4.34922 4.35076 4.37087 4.45005 Alpha virt. eigenvalues -- 4.45892 4.53896 4.55992 4.58853 4.70860 Alpha virt. eigenvalues -- 4.74435 4.95131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.186419 0.368750 -0.067291 0.007336 0.000491 0.006360 2 C 0.368750 4.618871 0.531936 -0.010687 -0.033394 -0.014557 3 C -0.067291 0.531936 4.976190 0.519487 -0.035667 -0.043729 4 C 0.007336 -0.010687 0.519487 4.864494 0.543848 -0.025149 5 C 0.000491 -0.033394 -0.035667 0.543848 4.853215 0.547158 6 C 0.006360 -0.014557 -0.043729 -0.025149 0.547158 4.864183 7 C -0.039374 0.507349 -0.055463 -0.045327 -0.036238 0.518416 8 H -0.011171 -0.046460 0.006128 0.000287 0.004822 -0.044358 9 H -0.000175 0.003498 0.000762 0.004516 -0.042089 0.358017 10 H 0.000005 0.000651 0.004777 -0.042104 0.359548 -0.043033 11 H -0.000195 0.003193 -0.036935 0.358576 -0.042538 0.004464 12 H -0.011626 -0.039891 0.352458 -0.041388 0.004660 0.000295 13 C 0.490253 -0.024986 -0.011067 0.000151 0.000014 -0.000242 14 C -0.027205 0.004121 0.000505 -0.000004 0.000000 0.000002 15 C -0.019670 0.000615 -0.000014 0.000000 0.000000 0.000000 16 H 0.005392 0.000284 0.000000 0.000000 0.000000 -0.000001 17 C 0.000615 -0.000007 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 0.000024 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 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 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 28 C -0.018082 0.001477 0.000049 0.000000 0.000000 0.000001 29 C -0.000333 0.000003 0.000002 0.000000 0.000000 0.000000 30 O -0.002091 0.000082 -0.000010 -0.000001 0.000000 0.000000 31 C 0.001213 -0.003148 0.000889 0.000046 0.000000 -0.000005 32 O -0.003035 0.000036 0.003544 -0.000446 -0.000001 0.000009 33 C 0.074826 -0.015118 -0.001719 0.000042 0.000009 -0.000010 34 H -0.010093 0.000691 -0.000322 -0.000039 -0.000002 -0.000069 35 O 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000587 -0.000037 0.000000 0.000000 0.000000 0.000000 37 H 0.005335 -0.000072 -0.000005 0.000000 0.000000 0.000000 38 H -0.057099 -0.008843 0.003909 0.000062 -0.000005 0.000002 39 H 0.350204 -0.039638 0.005890 -0.000177 0.000001 0.000187 7 8 9 10 11 12 1 C -0.039374 -0.011171 -0.000175 0.000005 -0.000195 -0.011626 2 C 0.507349 -0.046460 0.003498 0.000651 0.003193 -0.039891 3 C -0.055463 0.006128 0.000762 0.004777 -0.036935 0.352458 4 C -0.045327 0.000287 0.004516 -0.042104 0.358576 -0.041388 5 C -0.036238 0.004822 -0.042089 0.359548 -0.042538 0.004660 6 C 0.518416 -0.044358 0.358017 -0.043033 0.004464 0.000295 7 C 5.021053 0.352124 -0.038954 0.004763 0.000897 0.005823 8 H 0.352124 0.609533 -0.005657 -0.000180 0.000017 -0.000163 9 H -0.038954 -0.005657 0.590979 -0.005409 -0.000181 0.000016 10 H 0.004763 -0.000180 -0.005409 0.590092 -0.005366 -0.000170 11 H 0.000897 0.000017 -0.000181 -0.005366 0.583440 -0.005288 12 H 0.005823 -0.000163 0.000016 -0.000170 -0.005288 0.575317 13 C 0.005673 0.000173 0.000002 0.000000 0.000003 0.003640 14 C -0.000267 -0.000008 0.000000 0.000000 0.000000 -0.000007 15 C 0.000024 0.000001 0.000000 0.000000 0.000000 0.000008 16 H -0.000007 0.000001 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 -0.000004 -0.000019 0.000000 0.000000 0.000000 -0.000040 29 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000007 30 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000098 31 C -0.000308 0.000005 0.000000 0.000000 0.000000 0.000943 32 O -0.000063 0.000000 0.000000 0.000000 -0.000014 0.003177 33 C -0.002475 -0.000243 0.000000 0.000000 0.000000 0.000042 34 H 0.003289 0.000491 0.000000 0.000000 0.000000 -0.000013 35 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000004 -0.000001 0.000000 0.000000 0.000000 0.000000 37 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000006 38 H 0.000222 0.000005 0.000000 0.000000 0.000005 0.004064 39 H -0.007450 0.008629 -0.000010 0.000000 0.000003 0.000025 13 14 15 16 17 18 1 C 0.490253 -0.027205 -0.019670 0.005392 0.000615 -0.000014 2 C -0.024986 0.004121 0.000615 0.000284 -0.000007 0.000000 3 C -0.011067 0.000505 -0.000014 0.000000 0.000000 0.000000 4 C 0.000151 -0.000004 0.000000 0.000000 0.000000 0.000000 5 C 0.000014 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.000242 0.000002 0.000000 -0.000001 0.000000 0.000000 7 C 0.005673 -0.000267 0.000024 -0.000007 0.000000 0.000000 8 H 0.000173 -0.000008 0.000001 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 0.003640 -0.000007 0.000008 0.000002 0.000000 0.000000 13 C 4.947422 0.485120 -0.027205 -0.010886 0.004121 0.000505 14 C 0.485120 4.947422 0.490253 -0.050286 -0.024986 -0.011067 15 C -0.027205 0.490253 5.186419 0.350204 0.368750 -0.067291 16 H -0.010886 -0.050286 0.350204 0.590149 -0.039638 0.005890 17 C 0.004121 -0.024986 0.368750 -0.039638 4.618871 0.531936 18 C 0.000505 -0.011067 -0.067291 0.005890 0.531936 4.976190 19 C -0.000004 0.000151 0.007336 -0.000177 -0.010687 0.519487 20 C 0.000000 0.000014 0.000491 0.000001 -0.033394 -0.035667 21 C 0.000002 -0.000242 0.006360 0.000187 -0.014557 -0.043729 22 C -0.000267 0.005673 -0.039374 -0.007450 0.507349 -0.055463 23 H -0.000008 0.000173 -0.011171 0.008629 -0.046460 0.006128 24 H 0.000000 0.000002 -0.000175 -0.000010 0.003498 0.000762 25 H 0.000000 0.000000 0.000005 0.000000 0.000651 0.004777 26 H 0.000000 0.000003 -0.000195 0.000003 0.003193 -0.036935 27 H -0.000007 0.003640 -0.011626 0.000025 -0.039891 0.352458 28 C -0.025150 -0.002813 0.074826 -0.012695 -0.015118 -0.001719 29 C -0.000504 -0.002908 0.001213 0.001428 -0.003148 0.000889 30 O 0.003050 0.003050 -0.002091 -0.000014 0.000082 -0.000010 31 C -0.002908 -0.000504 -0.000333 -0.000016 0.000003 0.000002 32 O -0.001683 0.000081 0.000012 0.000001 0.000000 0.000000 33 C -0.002813 -0.025150 -0.018082 -0.005530 0.001477 0.000049 34 H 0.001186 0.000351 0.000587 0.000263 -0.000037 0.000000 35 O 0.000081 -0.001683 -0.003035 0.000082 0.000036 0.003544 36 H 0.000351 0.001186 -0.010093 -0.004920 0.000691 -0.000322 37 H -0.038326 0.368192 -0.057099 0.005224 -0.008843 0.003909 38 H 0.368192 -0.038326 0.005335 -0.000034 -0.000072 -0.000005 39 H -0.050286 -0.010886 0.005392 0.006317 0.000284 0.000000 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000024 0.000001 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 -0.000267 -0.000008 0.000000 14 C 0.000151 0.000014 -0.000242 0.005673 0.000173 0.000002 15 C 0.007336 0.000491 0.006360 -0.039374 -0.011171 -0.000175 16 H -0.000177 0.000001 0.000187 -0.007450 0.008629 -0.000010 17 C -0.010687 -0.033394 -0.014557 0.507349 -0.046460 0.003498 18 C 0.519487 -0.035667 -0.043729 -0.055463 0.006128 0.000762 19 C 4.864494 0.543848 -0.025149 -0.045327 0.000287 0.004516 20 C 0.543848 4.853215 0.547158 -0.036238 0.004822 -0.042089 21 C -0.025149 0.547158 4.864183 0.518416 -0.044358 0.358017 22 C -0.045327 -0.036238 0.518416 5.021053 0.352124 -0.038954 23 H 0.000287 0.004822 -0.044358 0.352124 0.609533 -0.005657 24 H 0.004516 -0.042089 0.358017 -0.038954 -0.005657 0.590979 25 H -0.042104 0.359548 -0.043033 0.004763 -0.000180 -0.005409 26 H 0.358576 -0.042538 0.004464 0.000897 0.000017 -0.000181 27 H -0.041388 0.004660 0.000295 0.005823 -0.000163 0.000016 28 C 0.000042 0.000009 -0.000010 -0.002475 -0.000243 0.000000 29 C 0.000046 0.000000 -0.000005 -0.000308 0.000005 0.000000 30 O -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 32 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000001 -0.000004 -0.000019 0.000000 34 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000000 35 O -0.000446 -0.000001 0.000009 -0.000063 0.000000 0.000000 36 H -0.000039 -0.000002 -0.000069 0.003289 0.000491 0.000000 37 H 0.000062 -0.000005 0.000002 0.000222 0.000005 0.000000 38 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 39 H 0.000000 0.000000 -0.000001 -0.000007 0.000001 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000008 -0.018082 -0.000333 -0.002091 2 C 0.000000 0.000000 0.000000 0.001477 0.000003 0.000082 3 C 0.000000 0.000000 0.000000 0.000049 0.000002 -0.000010 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 -0.000004 0.000001 0.000000 8 H 0.000000 0.000000 0.000000 -0.000019 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 -0.000040 0.000007 -0.000098 13 C 0.000000 0.000000 -0.000007 -0.025150 -0.000504 0.003050 14 C 0.000000 0.000003 0.003640 -0.002813 -0.002908 0.003050 15 C 0.000005 -0.000195 -0.011626 0.074826 0.001213 -0.002091 16 H 0.000000 0.000003 0.000025 -0.012695 0.001428 -0.000014 17 C 0.000651 0.003193 -0.039891 -0.015118 -0.003148 0.000082 18 C 0.004777 -0.036935 0.352458 -0.001719 0.000889 -0.000010 19 C -0.042104 0.358576 -0.041388 0.000042 0.000046 -0.000001 20 C 0.359548 -0.042538 0.004660 0.000009 0.000000 0.000000 21 C -0.043033 0.004464 0.000295 -0.000010 -0.000005 0.000000 22 C 0.004763 0.000897 0.005823 -0.002475 -0.000308 0.000000 23 H -0.000180 0.000017 -0.000163 -0.000243 0.000005 0.000000 24 H -0.005409 -0.000181 0.000016 0.000000 0.000000 0.000000 25 H 0.590092 -0.005366 -0.000170 0.000000 0.000000 0.000000 26 H -0.005366 0.583440 -0.005288 0.000000 0.000000 0.000000 27 H -0.000170 -0.005288 0.575317 0.000042 0.000943 -0.000098 28 C 0.000000 0.000000 0.000042 5.398334 0.332989 -0.100198 29 C 0.000000 0.000000 0.000943 0.332989 4.306558 0.218639 30 O 0.000000 0.000000 -0.000098 -0.100198 0.218639 8.358076 31 C 0.000000 0.000000 0.000007 -0.029052 -0.026623 0.218639 32 O 0.000000 0.000000 0.000000 0.003597 0.000076 -0.064700 33 C 0.000000 0.000000 -0.000040 0.375250 -0.029052 -0.100198 34 H 0.000000 0.000000 0.000000 -0.030667 0.003958 0.002671 35 O 0.000000 -0.000014 0.003177 -0.073550 0.593942 -0.064700 36 H 0.000000 0.000000 -0.000013 0.355339 -0.026977 0.002671 37 H 0.000000 0.000005 0.004064 0.000600 0.000385 -0.000031 38 H 0.000000 0.000000 0.000006 0.000003 -0.000052 -0.000031 39 H 0.000000 0.000000 0.000002 -0.005530 -0.000016 -0.000014 31 32 33 34 35 36 1 C 0.001213 -0.003035 0.074826 -0.010093 0.000012 0.000587 2 C -0.003148 0.000036 -0.015118 0.000691 0.000000 -0.000037 3 C 0.000889 0.003544 -0.001719 -0.000322 0.000000 0.000000 4 C 0.000046 -0.000446 0.000042 -0.000039 0.000000 0.000000 5 C 0.000000 -0.000001 0.000009 -0.000002 0.000000 0.000000 6 C -0.000005 0.000009 -0.000010 -0.000069 0.000000 0.000000 7 C -0.000308 -0.000063 -0.002475 0.003289 0.000000 -0.000004 8 H 0.000005 0.000000 -0.000243 0.000491 0.000000 -0.000001 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 -0.000014 0.000000 0.000000 0.000000 0.000000 12 H 0.000943 0.003177 0.000042 -0.000013 0.000000 0.000000 13 C -0.002908 -0.001683 -0.002813 0.001186 0.000081 0.000351 14 C -0.000504 0.000081 -0.025150 0.000351 -0.001683 0.001186 15 C -0.000333 0.000012 -0.018082 0.000587 -0.003035 -0.010093 16 H -0.000016 0.000001 -0.005530 0.000263 0.000082 -0.004920 17 C 0.000003 0.000000 0.001477 -0.000037 0.000036 0.000691 18 C 0.000002 0.000000 0.000049 0.000000 0.003544 -0.000322 19 C 0.000000 0.000000 0.000000 0.000000 -0.000446 -0.000039 20 C 0.000000 0.000000 0.000000 0.000000 -0.000001 -0.000002 21 C 0.000000 0.000000 0.000001 0.000000 0.000009 -0.000069 22 C 0.000001 0.000000 -0.000004 -0.000004 -0.000063 0.003289 23 H 0.000000 0.000000 -0.000019 -0.000001 0.000000 0.000491 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 -0.000014 0.000000 27 H 0.000007 0.000000 -0.000040 0.000000 0.003177 -0.000013 28 C -0.029052 0.003597 0.375250 -0.030667 -0.073550 0.355339 29 C -0.026623 0.000076 -0.029052 0.003958 0.593942 -0.026977 30 O 0.218639 -0.064700 -0.100198 0.002671 -0.064700 0.002671 31 C 4.306558 0.593942 0.332989 -0.026977 0.000076 0.003958 32 O 0.593942 7.997186 -0.073550 0.000215 -0.000025 -0.000032 33 C 0.332989 -0.073550 5.398334 0.355339 0.003597 -0.030667 34 H -0.026977 0.000215 0.355339 0.527209 -0.000032 -0.002660 35 O 0.000076 -0.000025 0.003597 -0.000032 7.997186 0.000215 36 H 0.003958 -0.000032 -0.030667 -0.002660 0.000215 0.527209 37 H -0.000052 0.000001 0.000003 0.000006 -0.000182 -0.000060 38 H 0.000385 -0.000182 0.000600 -0.000060 0.000001 0.000006 39 H 0.001428 0.000082 -0.012695 -0.004920 0.000001 0.000263 37 38 39 1 C 0.005335 -0.057099 0.350204 2 C -0.000072 -0.008843 -0.039638 3 C -0.000005 0.003909 0.005890 4 C 0.000000 0.000062 -0.000177 5 C 0.000000 -0.000005 0.000001 6 C 0.000000 0.000002 0.000187 7 C 0.000001 0.000222 -0.007450 8 H 0.000000 0.000005 0.008629 9 H 0.000000 0.000000 -0.000010 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000005 0.000003 12 H 0.000006 0.004064 0.000025 13 C -0.038326 0.368192 -0.050286 14 C 0.368192 -0.038326 -0.010886 15 C -0.057099 0.005335 0.005392 16 H 0.005224 -0.000034 0.006317 17 C -0.008843 -0.000072 0.000284 18 C 0.003909 -0.000005 0.000000 19 C 0.000062 0.000000 0.000000 20 C -0.000005 0.000000 0.000000 21 C 0.000002 0.000000 -0.000001 22 C 0.000222 0.000001 -0.000007 23 H 0.000005 0.000000 0.000001 24 H 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000000 26 H 0.000005 0.000000 0.000000 27 H 0.004064 0.000006 0.000002 28 C 0.000600 0.000003 -0.005530 29 C 0.000385 -0.000052 -0.000016 30 O -0.000031 -0.000031 -0.000014 31 C -0.000052 0.000385 0.001428 32 O 0.000001 -0.000182 0.000082 33 C 0.000003 0.000600 -0.012695 34 H 0.000006 -0.000060 -0.004920 35 O -0.000182 0.000001 0.000001 36 H -0.000060 0.000006 0.000263 37 H 0.573647 -0.007373 -0.000034 38 H -0.007373 0.573647 0.005224 39 H -0.000034 0.005224 0.590149 Mulliken charges: 1 1 C -0.230375 2 C 0.195282 3 C -0.154304 4 C -0.133522 5 C -0.123830 6 C -0.127943 7 C -0.193704 8 H 0.126043 9 H 0.134686 10 H 0.136424 11 H 0.139919 12 H 0.148198 13 C -0.113595 14 C -0.113595 15 C -0.230375 16 H 0.157582 17 C 0.195282 18 C -0.154304 19 C -0.133522 20 C -0.123830 21 C -0.127943 22 C -0.193704 23 H 0.126043 24 H 0.134686 25 H 0.136424 26 H 0.139919 27 H 0.148198 28 C -0.225194 29 C 0.628840 30 O -0.472679 31 C 0.628840 32 O -0.458224 33 C -0.225194 34 H 0.179642 35 O -0.458224 36 H 0.179642 37 H 0.150417 38 H 0.150417 39 H 0.157582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.072794 2 C 0.195282 3 C -0.006107 4 C 0.006397 5 C 0.012594 6 C 0.006743 7 C -0.067661 13 C 0.036822 14 C 0.036822 15 C -0.072794 17 C 0.195282 18 C -0.006107 19 C 0.006397 20 C 0.012594 21 C 0.006743 22 C -0.067661 28 C -0.045552 29 C 0.628840 30 O -0.472679 31 C 0.628840 32 O -0.458224 33 C -0.045552 35 O -0.458224 Electronic spatial extent (au): = 8385.1469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1776 Y= -0.6686 Z= 0.0000 Tot= 5.2206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.8668 YY= -123.0803 ZZ= -117.2852 XY= 8.1776 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.7894 YY= 4.9972 ZZ= 10.7922 XY= 8.1776 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -13.4891 YYY= -1.2247 ZZZ= 0.0000 XYY= 14.2339 XXY= -17.9588 XXZ= 0.0000 XZZ= -34.1790 YZZ= 8.1149 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1698.2523 YYYY= -683.0871 ZZZZ= -7904.0856 XXXY= 27.8360 XXXZ= 0.0000 YYYX= 18.8499 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -366.3921 XXZZ= -1847.2201 YYZZ= -1608.6443 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 168.8225 N-N= 1.793590505928D+03 E-N=-5.905339753352D+03 KE= 9.880831977776D+02 Symmetry A' KE= 5.315947324066D+02 Symmetry A" KE= 4.564884653710D+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 -0.000130964 0.009153630 0.003007592 2 6 0.000004379 0.000003001 -0.000009268 3 6 -0.000004354 0.000004878 -0.000007866 4 6 -0.000000496 0.000001172 0.000005191 5 6 -0.000000580 -0.000000655 0.000001721 6 6 0.000001336 -0.000002344 -0.000003474 7 6 -0.000002550 -0.000007997 0.000005987 8 1 -0.000001521 -0.000006027 0.000001037 9 1 -0.000002126 -0.000006397 0.000000147 10 1 -0.000002604 -0.000001673 0.000000163 11 1 -0.000001006 0.000004510 -0.000001561 12 1 0.000001480 0.000003904 0.000001361 13 6 0.000007518 0.000016629 0.000119958 14 6 0.000004112 0.000009395 -0.000120904 15 6 -0.000223646 0.008956805 -0.003546452 16 1 -0.000003474 0.000003302 0.000023727 17 6 0.000004636 0.000003548 0.000008944 18 6 -0.000004134 0.000005345 0.000007679 19 6 -0.000000643 0.000000859 -0.000005236 20 6 -0.000000627 -0.000000757 -0.000001662 21 6 0.000001436 -0.000002132 0.000003569 22 6 -0.000002712 -0.000008339 -0.000005422 23 1 -0.000001544 -0.000006077 -0.000000630 24 1 -0.000002124 -0.000006392 0.000000297 25 1 -0.000002606 -0.000001678 0.000000012 26 1 -0.000000966 0.000004597 0.000001316 27 1 0.000001438 0.000003814 -0.000001634 28 6 0.000164864 -0.009046177 0.003355874 29 6 0.000134801 0.000042114 -0.000469105 30 8 0.000053233 -0.000060802 0.000001073 31 6 0.000147964 0.000070068 0.000461738 32 8 -0.000139251 0.000012030 -0.000380145 33 6 0.000077666 -0.009231357 -0.002810411 34 1 0.000026630 0.000018870 -0.000047348 35 8 -0.000128466 0.000034934 0.000382520 36 1 0.000027941 0.000021654 0.000045359 37 1 0.000000795 0.000006448 0.000016928 38 1 0.000000311 0.000005421 -0.000017300 39 1 -0.000004146 0.000001875 -0.000023775 ------------------------------------------------------------------- Cartesian Forces: Max 0.009231357 RMS 0.001785032 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009483428 RMS 0.000884890 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 --- 0.00918 0.01168 0.01187 0.01198 0.01198 Eigenvalues --- 0.01441 0.01649 0.01673 0.01673 0.02011 Eigenvalues --- 0.02011 0.02079 0.02079 0.02097 0.02097 Eigenvalues --- 0.02130 0.02130 0.02136 0.02138 0.02138 Eigenvalues --- 0.02149 0.02149 0.02164 0.02164 0.02168 Eigenvalues --- 0.02168 0.02175 0.02316 0.03200 0.03624 Eigenvalues --- 0.03677 0.03886 0.04307 0.05075 0.05204 Eigenvalues --- 0.05735 0.06395 0.07117 0.07523 0.07887 Eigenvalues --- 0.08055 0.09343 0.11529 0.12197 0.12217 Eigenvalues --- 0.15337 0.15887 0.15913 0.15994 0.15994 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17651 0.20419 Eigenvalues --- 0.21999 0.21999 0.22000 0.22000 0.23100 Eigenvalues --- 0.23467 0.23467 0.24999 0.24999 0.25000 Eigenvalues --- 0.25000 0.32476 0.34023 0.35016 0.35016 Eigenvalues --- 0.35163 0.35163 0.35209 0.35209 0.35218 Eigenvalues --- 0.35218 0.35235 0.35235 0.35276 0.35276 Eigenvalues --- 0.35441 0.35441 0.35885 0.35885 0.36063 Eigenvalues --- 0.36063 0.39371 0.41056 0.41233 0.41233 Eigenvalues --- 0.41777 0.41777 0.43362 0.44444 0.44992 Eigenvalues --- 0.44992 0.45412 0.45412 0.46174 0.46354 Eigenvalues --- 0.46354 0.46945 0.46975 0.46975 1.03325 Eigenvalues --- 1.03325 Eigenvectors required to have negative eigenvalues: D19 D66 D21 D67 D13 1 -0.20714 -0.20714 -0.20363 -0.20363 -0.20311 D69 D20 D65 D15 D70 1 -0.20311 -0.20049 -0.20049 -0.19961 -0.19961 RFO step: Lambda0=9.181350107D-03 Lambda=-3.36946077D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03815955 RMS(Int)= 0.00011688 Iteration 2 RMS(Cart)= 0.00037648 RMS(Int)= 0.00005603 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005603 ClnCor: largest displacement from symmetrization is 4.62D-05 for atom 35. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77283 -0.00001 0.00000 -0.00002 -0.00002 2.77281 R2 2.63313 0.00028 0.00000 0.00116 0.00103 2.63416 R3 4.34663 0.00948 0.00000 0.17471 0.17479 4.52141 R4 2.05229 0.00001 0.00000 0.00003 0.00003 2.05232 R5 2.66002 0.00000 0.00000 0.00000 0.00000 2.66002 R6 2.66023 0.00000 0.00000 0.00001 0.00001 2.66023 R7 2.63001 0.00000 0.00000 0.00001 0.00001 2.63002 R8 2.04965 0.00000 0.00000 0.00000 0.00000 2.04966 R9 2.64023 0.00000 0.00000 0.00000 0.00000 2.64023 R10 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 R11 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R12 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R13 2.63096 0.00000 0.00000 -0.00001 -0.00001 2.63095 R14 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R15 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R16 2.64745 0.00058 0.00000 0.00234 0.00211 2.64957 R17 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R18 2.63313 0.00028 0.00000 0.00116 0.00103 2.63416 R19 2.05411 0.00000 0.00000 -0.00001 -0.00001 2.05410 R20 2.05229 0.00001 0.00000 0.00003 0.00003 2.05232 R21 2.77283 -0.00001 0.00000 -0.00002 -0.00002 2.77281 R22 4.34663 0.00948 0.00000 0.17471 0.17479 4.52141 R23 2.66002 0.00000 0.00000 0.00000 0.00000 2.66002 R24 2.66023 0.00000 0.00000 0.00001 0.00001 2.66023 R25 2.63001 0.00000 0.00000 0.00001 0.00001 2.63002 R26 2.04965 0.00000 0.00000 0.00000 0.00000 2.04966 R27 2.64023 0.00000 0.00000 0.00000 0.00000 2.64023 R28 2.05295 0.00000 0.00000 0.00000 0.00000 2.05295 R29 2.63917 0.00000 0.00000 0.00000 0.00000 2.63917 R30 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R31 2.63096 0.00000 0.00000 -0.00001 -0.00001 2.63095 R32 2.05336 0.00000 0.00000 0.00000 0.00000 2.05336 R33 2.05648 0.00000 0.00000 0.00000 0.00000 2.05648 R34 2.79384 0.00005 0.00000 0.00004 0.00002 2.79387 R35 2.62035 -0.00024 0.00000 -0.00175 -0.00157 2.61878 R36 2.04261 -0.00005 0.00000 -0.00014 -0.00013 2.04248 R37 2.64379 -0.00002 0.00000 0.00017 0.00020 2.64399 R38 2.27336 -0.00040 0.00000 -0.00039 -0.00038 2.27298 R39 2.64379 -0.00002 0.00000 0.00017 0.00020 2.64399 R40 2.27336 -0.00040 0.00000 -0.00039 -0.00038 2.27298 R41 2.79384 0.00005 0.00000 0.00004 0.00002 2.79387 R42 2.04261 -0.00005 0.00000 -0.00014 -0.00013 2.04248 A1 2.17773 0.00012 0.00000 -0.00027 -0.00032 2.17740 A2 1.88325 -0.00024 0.00000 -0.00116 -0.00105 1.88220 A3 1.98610 0.00001 0.00000 0.00013 0.00013 1.98623 A4 1.72689 0.00013 0.00000 0.00137 0.00131 1.72820 A5 2.04782 -0.00013 0.00000 -0.00031 -0.00025 2.04756 A6 1.42285 0.00010 0.00000 0.00096 0.00091 1.42377 A7 2.14374 0.00000 0.00000 -0.00001 -0.00001 2.14372 A8 2.07495 0.00001 0.00000 0.00002 0.00002 2.07497 A9 2.06450 0.00000 0.00000 -0.00001 -0.00001 2.06450 A10 2.10458 0.00000 0.00000 0.00000 0.00000 2.10459 A11 2.09436 0.00000 0.00000 0.00001 0.00001 2.09438 A12 2.08389 0.00000 0.00000 -0.00002 -0.00002 2.08388 A13 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A14 2.08626 0.00000 0.00000 -0.00001 -0.00001 2.08625 A15 2.09505 0.00000 0.00000 0.00001 0.00001 2.09506 A16 2.08911 0.00000 0.00000 -0.00001 -0.00001 2.08910 A17 2.09684 0.00000 0.00000 0.00001 0.00001 2.09685 A18 2.09720 0.00000 0.00000 -0.00001 -0.00001 2.09720 A19 2.09306 0.00000 0.00000 0.00001 0.00001 2.09307 A20 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A21 2.09186 0.00000 0.00000 -0.00001 -0.00001 2.09185 A22 2.11309 0.00000 0.00000 0.00000 0.00000 2.11309 A23 2.08102 0.00000 0.00000 0.00000 0.00000 2.08103 A24 2.08897 0.00000 0.00000 -0.00001 -0.00001 2.08897 A25 2.15180 0.00032 0.00000 0.00698 0.00682 2.15862 A26 2.07255 -0.00014 0.00000 -0.00308 -0.00301 2.06954 A27 2.05147 -0.00015 0.00000 -0.00319 -0.00313 2.04834 A28 2.15180 0.00032 0.00000 0.00697 0.00682 2.15862 A29 2.05147 -0.00015 0.00000 -0.00319 -0.00313 2.04834 A30 2.07255 -0.00014 0.00000 -0.00308 -0.00301 2.06954 A31 2.04782 -0.00013 0.00000 -0.00031 -0.00025 2.04756 A32 2.17773 0.00012 0.00000 -0.00027 -0.00032 2.17740 A33 1.72689 0.00013 0.00000 0.00137 0.00131 1.72820 A34 1.98610 0.00001 0.00000 0.00013 0.00013 1.98623 A35 1.42285 0.00010 0.00000 0.00096 0.00091 1.42377 A36 1.88325 -0.00024 0.00000 -0.00116 -0.00105 1.88220 A37 2.14374 0.00000 0.00000 -0.00001 -0.00001 2.14372 A38 2.07495 0.00001 0.00000 0.00002 0.00002 2.07497 A39 2.06450 0.00000 0.00000 -0.00001 -0.00001 2.06450 A40 2.10458 0.00000 0.00000 0.00000 0.00000 2.10459 A41 2.09436 0.00000 0.00000 0.00001 0.00001 2.09438 A42 2.08389 0.00000 0.00000 -0.00002 -0.00002 2.08388 A43 2.10180 0.00000 0.00000 0.00000 0.00000 2.10180 A44 2.08626 0.00000 0.00000 -0.00001 -0.00001 2.08625 A45 2.09505 0.00000 0.00000 0.00001 0.00001 2.09506 A46 2.08911 0.00000 0.00000 -0.00001 -0.00001 2.08910 A47 2.09684 0.00000 0.00000 0.00001 0.00001 2.09685 A48 2.09720 0.00000 0.00000 -0.00001 -0.00001 2.09720 A49 2.09306 0.00000 0.00000 0.00001 0.00001 2.09307 A50 2.09826 0.00000 0.00000 0.00000 0.00000 2.09826 A51 2.09186 0.00000 0.00000 -0.00001 -0.00001 2.09185 A52 2.11309 0.00000 0.00000 0.00000 0.00000 2.11309 A53 2.08102 0.00000 0.00000 0.00000 0.00000 2.08103 A54 2.08897 0.00000 0.00000 -0.00001 -0.00001 2.08897 A55 1.68688 0.00016 0.00000 0.00159 0.00149 1.68837 A56 1.91305 -0.00047 0.00000 -0.00992 -0.00967 1.90338 A57 1.51770 0.00021 0.00000 0.00292 0.00282 1.52052 A58 1.87644 0.00003 0.00000 0.00045 0.00043 1.87687 A59 2.10009 -0.00008 0.00000 0.00058 0.00063 2.10072 A60 2.21882 0.00009 0.00000 0.00137 0.00130 2.22012 A61 1.87605 0.00000 0.00000 -0.00013 -0.00014 1.87591 A62 2.28631 0.00002 0.00000 0.00016 0.00014 2.28645 A63 2.12081 -0.00002 0.00000 -0.00003 -0.00001 2.12079 A64 1.90047 -0.00003 0.00000 0.00026 0.00028 1.90075 A65 2.12081 -0.00002 0.00000 -0.00003 -0.00001 2.12079 A66 1.87605 0.00000 0.00000 -0.00013 -0.00014 1.87591 A67 2.28631 0.00002 0.00000 0.00016 0.00014 2.28645 A68 1.91305 -0.00047 0.00000 -0.00992 -0.00967 1.90338 A69 1.68688 0.00016 0.00000 0.00159 0.00149 1.68837 A70 1.51770 0.00021 0.00000 0.00292 0.00282 1.52052 A71 1.87644 0.00003 0.00000 0.00045 0.00043 1.87687 A72 2.21882 0.00009 0.00000 0.00137 0.00130 2.22012 A73 2.10009 -0.00008 0.00000 0.00058 0.00063 2.10072 D1 -0.44972 -0.00003 0.00000 -0.00061 -0.00059 -0.45031 D2 2.69341 -0.00003 0.00000 -0.00058 -0.00056 2.69285 D3 1.55805 0.00001 0.00000 0.00006 0.00005 1.55810 D4 -1.58200 0.00001 0.00000 0.00009 0.00008 -1.58192 D5 3.10199 0.00002 0.00000 0.00069 0.00068 3.10267 D6 -0.03806 0.00002 0.00000 0.00072 0.00071 -0.03736 D7 3.11660 0.00019 0.00000 0.00748 0.00739 3.12400 D8 0.10852 0.00002 0.00000 0.00142 0.00141 0.10993 D9 1.03588 0.00033 0.00000 0.00798 0.00783 1.04371 D10 -1.97220 0.00015 0.00000 0.00192 0.00184 -1.97036 D11 -0.44818 0.00016 0.00000 0.00624 0.00617 -0.44201 D12 2.82693 -0.00001 0.00000 0.00017 0.00018 2.82711 D13 3.12618 0.00012 0.00000 0.00411 0.00404 3.13023 D14 -1.21457 0.00009 0.00000 0.00266 0.00261 -1.21196 D15 0.88314 0.00003 0.00000 0.00356 0.00355 0.88670 D16 -0.86860 0.00021 0.00000 0.00400 0.00389 -0.86470 D17 1.07384 0.00019 0.00000 0.00256 0.00246 1.07629 D18 -3.11164 0.00013 0.00000 0.00345 0.00340 -3.10824 D19 1.16501 0.00008 0.00000 0.00366 0.00361 1.16862 D20 3.10744 0.00005 0.00000 0.00222 0.00218 3.10962 D21 -1.07803 -0.00001 0.00000 0.00312 0.00312 -1.07491 D22 3.12139 0.00000 0.00000 0.00003 0.00003 3.12142 D23 -0.04860 0.00000 0.00000 0.00000 0.00000 -0.04861 D24 -0.02174 0.00000 0.00000 0.00000 0.00000 -0.02174 D25 3.09146 0.00000 0.00000 -0.00003 -0.00003 3.09142 D26 -3.12104 0.00000 0.00000 0.00000 0.00000 -3.12104 D27 0.00538 0.00000 0.00000 -0.00002 -0.00002 0.00536 D28 0.02203 0.00000 0.00000 0.00003 0.00003 0.02206 D29 -3.13474 0.00000 0.00000 0.00001 0.00001 -3.13473 D30 0.00844 0.00000 0.00000 -0.00002 -0.00002 0.00842 D31 3.13678 0.00000 0.00000 -0.00001 -0.00001 3.13677 D32 -3.10492 0.00000 0.00000 0.00001 0.00001 -3.10491 D33 0.02342 0.00000 0.00000 0.00002 0.00002 0.02343 D34 0.00522 0.00000 0.00000 0.00001 0.00001 0.00523 D35 3.13811 0.00000 0.00000 0.00000 0.00000 3.13811 D36 -3.12306 0.00000 0.00000 0.00001 0.00001 -3.12305 D37 0.00984 0.00000 0.00000 -0.00001 -0.00001 0.00983 D38 -0.00501 0.00000 0.00000 0.00001 0.00001 -0.00500 D39 3.13729 0.00000 0.00000 -0.00001 -0.00001 3.13728 D40 -3.13790 0.00000 0.00000 0.00003 0.00003 -3.13788 D41 0.00440 0.00000 0.00000 0.00001 0.00001 0.00440 D42 -0.00887 0.00000 0.00000 -0.00004 -0.00004 -0.00890 D43 -3.13522 0.00000 0.00000 -0.00001 -0.00001 -3.13523 D44 3.13202 0.00000 0.00000 -0.00001 -0.00001 3.13201 D45 0.00567 0.00000 0.00000 0.00001 0.00001 0.00568 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.00959 -0.00017 0.00000 -0.00600 -0.00591 -3.01550 D48 3.00959 0.00017 0.00000 0.00599 0.00591 3.01550 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.44818 -0.00016 0.00000 -0.00624 -0.00617 0.44201 D51 -3.11660 -0.00019 0.00000 -0.00748 -0.00739 -3.12400 D52 -1.03588 -0.00033 0.00000 -0.00798 -0.00783 -1.04371 D53 -2.82693 0.00001 0.00000 -0.00017 -0.00018 -2.82711 D54 -0.10852 -0.00002 0.00000 -0.00142 -0.00141 -0.10993 D55 1.97220 -0.00015 0.00000 -0.00192 -0.00184 1.97036 D56 0.44972 0.00003 0.00000 0.00061 0.00059 0.45031 D57 -2.69341 0.00003 0.00000 0.00058 0.00056 -2.69285 D58 -3.10199 -0.00002 0.00000 -0.00069 -0.00068 -3.10267 D59 0.03806 -0.00002 0.00000 -0.00072 -0.00071 0.03736 D60 -1.55805 -0.00001 0.00000 -0.00006 -0.00005 -1.55810 D61 1.58200 -0.00001 0.00000 -0.00009 -0.00008 1.58192 D62 -1.07384 -0.00019 0.00000 -0.00255 -0.00246 -1.07629 D63 0.86860 -0.00021 0.00000 -0.00399 -0.00389 0.86470 D64 3.11164 -0.00013 0.00000 -0.00345 -0.00340 3.10824 D65 -3.10744 -0.00005 0.00000 -0.00221 -0.00218 -3.10962 D66 -1.16501 -0.00008 0.00000 -0.00365 -0.00361 -1.16862 D67 1.07803 0.00001 0.00000 -0.00311 -0.00312 1.07491 D68 1.21457 -0.00009 0.00000 -0.00265 -0.00261 1.21196 D69 -3.12618 -0.00012 0.00000 -0.00410 -0.00404 -3.13023 D70 -0.88314 -0.00003 0.00000 -0.00355 -0.00355 -0.88670 D71 -3.12139 0.00000 0.00000 -0.00003 -0.00003 -3.12142 D72 0.04860 0.00000 0.00000 0.00000 0.00000 0.04861 D73 0.02174 0.00000 0.00000 0.00000 0.00000 0.02174 D74 -3.09146 0.00000 0.00000 0.00003 0.00003 -3.09142 D75 3.12104 0.00000 0.00000 0.00000 0.00000 3.12104 D76 -0.00538 0.00000 0.00000 0.00002 0.00002 -0.00536 D77 -0.02203 0.00000 0.00000 -0.00003 -0.00003 -0.02206 D78 3.13474 0.00000 0.00000 -0.00001 -0.00001 3.13473 D79 -0.00844 0.00000 0.00000 0.00002 0.00002 -0.00842 D80 -3.13678 0.00000 0.00000 0.00001 0.00001 -3.13677 D81 3.10492 0.00000 0.00000 -0.00001 -0.00001 3.10491 D82 -0.02342 0.00000 0.00000 -0.00002 -0.00002 -0.02343 D83 -0.00522 0.00000 0.00000 -0.00001 -0.00001 -0.00523 D84 -3.13811 0.00000 0.00000 0.00000 0.00000 -3.13811 D85 3.12306 0.00000 0.00000 -0.00001 -0.00001 3.12305 D86 -0.00984 0.00000 0.00000 0.00001 0.00001 -0.00983 D87 0.00501 0.00000 0.00000 -0.00001 -0.00001 0.00500 D88 -3.13729 0.00000 0.00000 0.00001 0.00001 -3.13728 D89 3.13790 0.00000 0.00000 -0.00003 -0.00003 3.13788 D90 -0.00440 0.00000 0.00000 -0.00001 -0.00001 -0.00440 D91 0.00887 0.00000 0.00000 0.00004 0.00004 0.00890 D92 3.13522 0.00000 0.00000 0.00001 0.00001 3.13523 D93 -3.13202 0.00000 0.00000 0.00001 0.00001 -3.13201 D94 -0.00567 0.00000 0.00000 -0.00001 -0.00001 -0.00568 D95 1.86177 -0.00035 0.00000 -0.00743 -0.00724 1.85453 D96 -1.28672 -0.00033 0.00000 -0.00833 -0.00819 -1.29491 D97 -0.11085 0.00009 0.00000 0.00255 0.00251 -0.10834 D98 3.02385 0.00011 0.00000 0.00164 0.00156 3.02541 D99 -2.84431 -0.00003 0.00000 -0.00303 -0.00301 -2.84731 D100 0.29039 -0.00001 0.00000 -0.00394 -0.00395 0.28644 D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 -1.81455 0.00000 0.00000 0.00209 0.00210 -1.81245 D103 1.77120 -0.00007 0.00000 -0.00372 -0.00369 1.76752 D104 1.81455 0.00000 0.00000 -0.00210 -0.00210 1.81245 D105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D106 -2.69743 -0.00007 0.00000 -0.00581 -0.00578 -2.70322 D107 -1.77120 0.00007 0.00000 0.00371 0.00369 -1.76752 D108 2.69743 0.00007 0.00000 0.00580 0.00578 2.70322 D109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D110 0.18243 -0.00015 0.00000 -0.00421 -0.00415 0.17828 D111 -2.95305 -0.00016 0.00000 -0.00341 -0.00331 -2.95637 D112 2.95305 0.00016 0.00000 0.00341 0.00331 2.95637 D113 -0.18243 0.00015 0.00000 0.00421 0.00415 -0.17828 D114 -1.86177 0.00035 0.00000 0.00743 0.00724 -1.85453 D115 0.11085 -0.00009 0.00000 -0.00254 -0.00251 0.10834 D116 2.84431 0.00003 0.00000 0.00303 0.00301 2.84731 D117 1.28672 0.00033 0.00000 0.00833 0.00819 1.29491 D118 -3.02385 -0.00011 0.00000 -0.00164 -0.00156 -3.02541 D119 -0.29039 0.00001 0.00000 0.00394 0.00395 -0.28644 Item Value Threshold Converged? Maximum Force 0.009483 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.170840 0.001800 NO RMS Displacement 0.038041 0.001200 NO Predicted change in Energy=-1.790037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009344 0.005567 0.008756 2 6 0 -0.003759 0.018217 1.476001 3 6 0 1.181960 0.032771 2.234455 4 6 0 1.132773 0.068564 3.624872 5 6 0 -0.096229 0.080458 4.289284 6 6 0 -1.281792 0.049889 3.551743 7 6 0 -1.233696 0.013831 2.160803 8 1 0 -2.159894 -0.003899 1.589736 9 1 0 -2.242275 0.054794 4.059812 10 1 0 -0.129242 0.105156 5.375017 11 1 0 2.058441 0.074764 4.193476 12 1 0 2.144663 -0.010624 1.736715 13 6 0 1.015298 0.504102 -0.794139 14 6 0 0.995481 0.462019 -2.195458 15 6 0 -0.051011 -0.082919 -2.937727 16 1 0 -1.032594 -0.105083 -2.473521 17 6 0 -0.086890 -0.158326 -4.402659 18 6 0 1.076917 -0.190307 -5.193815 19 6 0 0.988438 -0.237956 -6.581929 20 6 0 -0.258853 -0.264904 -7.210872 21 6 0 -1.423080 -0.250162 -6.439627 22 6 0 -1.335678 -0.202746 -5.050944 23 1 0 -2.245358 -0.185396 -4.453904 24 1 0 -2.397538 -0.274933 -6.919737 25 1 0 -0.322548 -0.305362 -8.294764 26 1 0 1.897667 -0.266667 -7.175805 27 1 0 2.053334 -0.204578 -4.721764 28 6 0 0.012626 -2.319385 -2.089881 29 6 0 1.382444 -2.638638 -2.545394 30 8 0 2.211229 -2.637375 -1.418140 31 6 0 1.414622 -2.570301 -0.269878 32 8 0 1.876702 -2.744358 0.826908 33 6 0 0.032212 -2.277791 -0.704844 34 1 0 -0.798599 -2.445589 -0.034174 35 8 0 1.813502 -2.878576 -3.642377 36 1 0 -0.836658 -2.526414 -2.725535 37 1 0 1.898094 0.769422 -2.717302 38 1 0 1.932032 0.841494 -0.317386 39 1 0 -1.003631 -0.043575 -0.425369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467310 0.000000 3 C 2.524616 1.407621 0.000000 4 C 3.792717 2.431437 1.391747 0.000000 5 C 4.282065 2.815491 2.420406 1.397151 0.000000 6 C 3.764817 2.437843 2.793853 2.415744 1.396589 7 C 2.475967 1.407736 2.416854 2.783285 2.414271 8 H 2.669167 2.159246 3.403675 3.871523 3.399028 9 H 4.625955 3.418826 3.880438 3.402986 2.158433 10 H 5.368525 3.902004 3.404060 2.158016 1.086515 11 H 4.668234 3.411823 2.146565 1.086374 2.156806 12 H 2.761495 2.164376 1.084632 2.143672 3.397868 13 C 1.393939 2.535369 3.069578 4.441976 5.220743 14 C 2.465072 3.830803 4.454566 5.835229 6.587055 15 C 2.948106 4.415140 5.318372 6.670233 7.228999 16 H 2.687188 4.083188 5.204641 6.473744 6.829842 17 C 4.415140 5.881898 6.760014 8.122827 8.695228 18 C 5.318372 6.760014 7.432362 8.822663 9.559224 19 C 6.670233 8.122827 8.822663 10.212423 10.929830 20 C 7.228999 8.695228 9.559224 10.929830 11.506490 21 C 6.606488 8.046345 9.061236 10.388846 10.815701 22 C 5.234799 6.665121 7.711745 9.024225 9.426362 23 H 4.995153 6.342712 7.518528 8.760302 9.007374 24 H 7.333905 8.735246 9.833958 11.125190 11.448340 25 H 8.315240 9.781318 10.641538 12.013971 12.591995 26 H 7.438327 8.862862 9.442187 10.832915 11.642353 27 H 5.164941 6.534031 7.014600 8.401689 9.268272 28 C 3.132118 4.263820 5.059631 6.294079 6.816512 29 C 3.930976 5.015182 5.479378 6.742660 7.502851 30 O 3.735253 4.509367 4.640100 5.823843 6.729462 31 C 2.956419 3.429332 3.619641 4.712974 5.485905 32 O 3.433458 3.404303 3.190032 4.036653 4.884679 33 C 2.392630 3.166864 3.911534 5.046093 5.524414 34 H 2.575449 2.997122 3.900201 4.841465 5.056336 35 O 4.997181 6.155618 6.588774 7.871590 8.678375 36 H 3.817293 4.982145 5.935129 7.137243 7.520087 37 H 3.413676 4.665313 5.057213 6.426514 7.317393 38 H 2.138711 2.764291 2.780024 4.096051 5.090621 39 H 1.086041 2.149132 3.443443 4.580529 4.802782 6 7 8 9 10 6 C 0.000000 7 C 1.392238 0.000000 8 H 2.150216 1.088244 0.000000 9 H 1.086594 2.150615 2.472146 0.000000 10 H 2.157719 3.399902 4.296952 2.489419 0.000000 11 H 3.401410 3.869579 4.957822 4.302838 2.486548 12 H 3.877961 3.404962 4.307072 4.964503 4.292004 13 C 4.936559 3.745667 4.002845 5.862976 6.287099 14 C 6.195655 4.913971 4.949865 7.055303 7.661883 15 C 6.606488 5.234799 4.995153 7.333905 8.315240 16 H 6.032406 4.640209 4.217949 6.646301 7.903151 17 C 8.046345 6.665121 6.342712 8.735246 9.781318 18 C 9.061236 7.711745 7.518528 9.833958 10.641538 19 C 10.388846 9.024225 8.760302 11.125190 12.013971 20 C 10.815701 9.426362 9.007374 11.448340 12.591995 21 C 9.996873 8.606564 8.066858 10.535762 11.890588 22 C 8.606564 7.215719 6.694587 9.159373 10.500045 23 H 8.066858 6.694587 6.046969 8.517104 10.058333 24 H 10.535762 9.159373 8.517104 10.985596 12.508022 25 H 11.890588 10.500045 10.058333 12.508022 13.677310 26 H 11.193277 9.851718 9.662688 11.978377 12.718873 27 H 8.924054 7.630334 7.591218 9.779346 10.334630 28 C 6.254350 5.006548 4.860133 6.967067 7.850046 29 C 7.176448 6.002338 6.048909 8.001369 8.517424 30 O 6.642463 5.630740 5.923616 7.555754 7.690661 31 C 5.361047 4.427136 4.777211 6.245817 6.434782 32 O 5.020820 4.365943 4.938232 5.937415 5.729646 33 C 5.026254 3.881492 3.903973 5.772017 6.532167 34 H 4.395417 3.325053 3.232965 5.009674 6.017781 35 O 8.361346 7.164379 7.171237 9.185733 9.694860 36 H 6.799978 5.521484 5.170648 7.394547 8.546610 37 H 7.066139 5.845934 5.967903 7.973871 8.368810 38 H 5.091705 4.104666 4.593001 6.099475 6.098729 39 H 3.987923 2.597019 2.323610 4.654112 5.867806 11 12 13 14 15 11 H 0.000000 12 H 2.459756 0.000000 13 C 5.113587 2.818799 0.000000 14 C 6.488322 4.123832 1.402091 0.000000 15 C 7.438327 5.164941 2.465072 1.393939 0.000000 16 H 7.350897 5.275412 2.717589 2.124150 1.086041 17 C 8.862862 6.534031 3.830803 2.535369 1.467310 18 C 9.442187 7.014600 4.454566 3.069578 2.524616 19 C 10.832915 8.401689 5.835229 4.441976 3.792717 20 C 11.642353 9.268272 6.587055 5.220743 4.282065 21 C 11.193277 8.924054 6.195655 4.936559 3.764817 22 C 9.851718 7.630334 4.913971 3.745667 2.475967 23 H 9.662688 7.591218 4.949865 4.002845 2.669167 24 H 11.978377 9.779346 7.055303 5.862976 4.625955 25 H 12.718873 10.334630 7.661883 6.287099 5.368525 26 H 11.375542 8.919617 6.488322 5.113587 4.668234 27 H 8.919617 6.462036 4.123832 2.818799 2.761495 28 C 7.028362 4.951646 3.264410 2.951840 2.392630 29 C 7.296019 5.081721 3.616421 3.144243 2.956419 30 O 6.234523 4.105772 3.418845 3.418845 3.735253 31 C 5.228040 3.333365 3.144243 3.616421 3.930976 32 O 4.394799 2.893589 3.731260 4.493562 4.997181 33 C 5.799453 3.945087 2.951840 3.264410 3.132118 34 H 5.691035 4.210451 3.545200 4.042778 3.817293 35 O 8.377518 6.104871 4.493562 3.731260 3.433458 36 H 7.938541 5.926985 4.042778 3.545200 2.575449 37 H 6.947454 4.528524 2.132670 1.086981 2.138711 38 H 4.577306 2.233975 1.086981 2.132670 3.413676 39 H 5.542924 3.819352 2.124150 2.717589 2.687188 16 17 18 19 20 16 H 0.000000 17 C 2.149132 0.000000 18 C 3.443443 1.407621 0.000000 19 C 4.580529 2.431437 1.391747 0.000000 20 C 4.802782 2.815491 2.420406 1.397151 0.000000 21 C 3.987923 2.437843 2.793853 2.415744 1.396589 22 C 2.597019 1.407736 2.416854 2.783285 2.414271 23 H 2.323610 2.159246 3.403675 3.871523 3.399028 24 H 4.654112 3.418826 3.880438 3.402986 2.158433 25 H 5.867806 3.902004 3.404060 2.158016 1.086515 26 H 5.542924 3.411823 2.146565 1.086374 2.156806 27 H 3.819352 2.164376 1.084632 2.143672 3.397868 28 C 2.478467 3.166864 3.911534 5.046093 5.524414 29 C 3.500924 3.429332 3.619641 4.712974 5.485905 30 O 4.248378 4.509367 4.640100 5.823843 6.729462 31 C 4.113662 5.015182 5.479378 6.742660 7.502851 32 O 5.130556 6.155618 6.588774 7.871590 8.678375 33 C 2.997114 4.263820 5.059631 6.294079 6.816512 34 H 3.388678 4.982145 5.935129 7.137243 7.520087 35 O 4.142312 3.404303 3.190032 4.036653 4.884679 36 H 2.442283 2.997122 3.900201 4.841465 5.056336 37 H 3.068081 2.764291 2.780024 4.096051 5.090621 38 H 3.786018 4.665313 5.057213 6.426514 7.317393 39 H 2.049280 4.083188 5.204641 6.473744 6.829842 21 22 23 24 25 21 C 0.000000 22 C 1.392238 0.000000 23 H 2.150216 1.088244 0.000000 24 H 1.086594 2.150615 2.472146 0.000000 25 H 2.157719 3.399902 4.296952 2.489419 0.000000 26 H 3.401410 3.869579 4.957822 4.302838 2.486548 27 H 3.877961 3.404962 4.307072 4.964503 4.292004 28 C 5.026254 3.881492 3.903973 5.772017 6.532167 29 C 5.361047 4.427136 4.777211 6.245817 6.434782 30 O 6.642463 5.630740 5.923616 7.555754 7.690661 31 C 7.176448 6.002338 6.048909 8.001369 8.517424 32 O 8.361346 7.164379 7.171237 9.185733 9.694860 33 C 6.254350 5.006548 4.860133 6.967067 7.850046 34 H 6.799978 5.521484 5.170648 7.394547 8.546610 35 O 5.020820 4.365943 4.938232 5.937415 5.729646 36 H 4.395417 3.325053 3.232965 5.009674 6.017781 37 H 5.091705 4.104666 4.593001 6.099475 6.098729 38 H 7.066139 5.845934 5.967903 7.973871 8.368810 39 H 6.032406 4.640209 4.217949 6.646301 7.903151 26 27 28 29 30 26 H 0.000000 27 H 2.459756 0.000000 28 C 5.799453 3.945087 0.000000 29 C 5.228040 3.333365 1.478450 0.000000 30 O 6.234523 4.105772 2.320820 1.399138 0.000000 31 C 7.296019 5.081721 2.311052 2.276770 1.399138 32 O 8.377518 6.104871 3.487555 3.409969 2.272354 33 C 7.028362 4.951646 1.385800 2.311052 2.320820 34 H 7.938541 5.926985 2.213581 3.331732 3.318314 35 O 4.394799 2.893589 2.442559 1.202810 2.272354 36 H 5.691035 4.210451 1.080833 2.229227 3.318314 37 H 4.577306 2.233975 3.672789 3.451133 3.659527 38 H 6.947454 4.528524 4.100855 4.168619 3.659527 39 H 7.350897 5.275412 2.997114 4.113662 4.248378 31 32 33 34 35 31 C 0.000000 32 O 1.202810 0.000000 33 C 1.478450 2.442559 0.000000 34 H 2.229227 2.826298 1.080833 0.000000 35 O 3.409969 4.471746 3.487555 4.475452 0.000000 36 H 3.331732 4.475452 2.213581 2.692844 2.826298 37 H 4.168619 4.990845 4.100855 4.980726 3.764413 38 H 3.451133 3.764413 3.672789 4.282694 4.990845 39 H 3.500924 4.142312 2.478467 2.442283 5.130556 36 37 38 39 36 H 0.000000 37 H 4.282694 0.000000 38 H 4.980726 2.401238 0.000000 39 H 3.388678 3.786018 3.068081 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 -0.874178 0.196101 1.474053 2 6 0 -0.861318 0.163696 2.940949 3 6 0 -0.060021 1.022961 3.716181 4 6 0 -0.102230 0.968254 5.106211 5 6 0 -0.934454 0.051312 5.753245 6 6 0 -1.723596 -0.819308 4.998436 7 6 0 -1.681937 -0.765569 3.607859 8 1 0 -2.302902 -1.441722 3.023484 9 1 0 -2.370900 -1.538537 5.492798 10 1 0 -0.961369 0.010365 6.838655 11 1 0 0.526832 1.636294 5.687771 12 1 0 0.617246 1.717476 3.231018 13 6 0 -0.557704 1.312062 0.701045 14 6 0 -0.557704 1.312062 -0.701045 15 6 0 -0.874178 0.196101 -1.474053 16 1 0 -1.516388 -0.555616 -1.024640 17 6 0 -0.861318 0.163696 -2.940949 18 6 0 -0.060021 1.022961 -3.716181 19 6 0 -0.102230 0.968254 -5.106211 20 6 0 -0.934454 0.051312 -5.753245 21 6 0 -1.723596 -0.819308 -4.998436 22 6 0 -1.681937 -0.765569 -3.607859 23 1 0 -2.302902 -1.441722 -3.023484 24 1 0 -2.370900 -1.538537 -5.492798 25 1 0 -0.961369 0.010365 -6.838655 26 1 0 0.526832 1.636294 -5.687771 27 1 0 0.617246 1.717476 -3.231018 28 6 0 0.825678 -1.295532 -0.692900 29 6 0 1.982058 -0.489217 -1.138385 30 8 0 2.556185 0.087017 0.000000 31 6 0 1.982058 -0.489217 1.138385 32 8 0 2.436659 -0.300512 2.235873 33 6 0 0.825678 -1.295532 0.692900 34 1 0 0.395294 -2.041105 1.346422 35 8 0 2.436659 -0.300512 -2.235873 36 1 0 0.395294 -2.041105 -1.346422 37 1 0 -0.179615 2.200321 -1.200619 38 1 0 -0.179615 2.200321 1.200619 39 1 0 -1.516388 -0.555616 1.024640 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5960796 0.1398271 0.1249154 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 1782.1252315509 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-13362/246442/Gau-14370.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 0.000000 0.000000 -0.017627 Ang= -2.02 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) = -997.380903251 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 0.003070085 0.014555822 0.002727581 2 6 0.000284393 -0.000825473 -0.001618184 3 6 0.000109393 -0.000336082 0.000502127 4 6 0.000186302 0.000009497 -0.000248593 5 6 -0.000167029 0.000031717 0.000169736 6 6 0.000055468 0.000085473 -0.000094293 7 6 -0.000312256 -0.000095792 0.000211054 8 1 0.000058632 -0.000087217 0.000000195 9 1 -0.000001172 -0.000002980 0.000007893 10 1 0.000005694 -0.000033871 -0.000003215 11 1 0.000005410 0.000004030 0.000022316 12 1 0.000140939 -0.000153321 -0.000189104 13 6 -0.003753314 -0.004373797 0.007189488 14 6 -0.003951214 -0.004794072 -0.006805217 15 6 0.002979452 0.014363348 -0.003681600 16 1 0.000279789 -0.002870113 0.000891963 17 6 0.000330695 -0.000727142 0.001656112 18 6 0.000095449 -0.000365695 -0.000483949 19 6 0.000193242 0.000024237 0.000242213 20 6 -0.000171784 0.000021618 -0.000166546 21 6 0.000058038 0.000090929 0.000087390 22 6 -0.000318012 -0.000108017 -0.000196021 23 1 0.000058677 -0.000087121 0.000003382 24 1 -0.000001392 -0.000003447 -0.000007663 25 1 0.000005811 -0.000033621 0.000005079 26 1 0.000004774 0.000002679 -0.000022662 27 1 0.000146355 -0.000141819 0.000193905 28 6 -0.000042656 -0.010174042 0.010975179 29 6 0.001015671 0.002842556 -0.000142435 30 8 0.000196243 -0.000748776 0.000019711 31 6 0.001016878 0.002845118 -0.000057114 32 8 -0.000557790 0.000140885 -0.000160437 33 6 -0.000344067 -0.010814141 -0.010339414 34 1 -0.000345579 0.002484900 0.000464726 35 8 -0.000553154 0.000150730 0.000167389 36 1 -0.000360678 0.002452835 -0.000603024 37 1 0.000161989 -0.000207497 -0.000060268 38 1 0.000163803 -0.000203644 0.000068008 39 1 0.000256914 -0.002918693 -0.000725709 ------------------------------------------------------------------- Cartesian Forces: Max 0.014555822 RMS 0.003113984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006735852 RMS 0.001087098 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 --- -0.00584 0.00918 0.01171 0.01187 0.01198 Eigenvalues --- 0.01222 0.01445 0.01655 0.01673 0.01682 Eigenvalues --- 0.02011 0.02013 0.02079 0.02079 0.02097 Eigenvalues --- 0.02098 0.02130 0.02130 0.02136 0.02138 Eigenvalues --- 0.02138 0.02149 0.02149 0.02164 0.02164 Eigenvalues --- 0.02168 0.02168 0.02177 0.02316 0.03200 Eigenvalues --- 0.03677 0.03807 0.04307 0.04920 0.05204 Eigenvalues --- 0.05723 0.06395 0.07170 0.07523 0.07887 Eigenvalues --- 0.08058 0.09380 0.11529 0.12192 0.12217 Eigenvalues --- 0.15337 0.15886 0.15913 0.15994 0.15994 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17626 0.20417 Eigenvalues --- 0.21999 0.21999 0.22000 0.22000 0.23100 Eigenvalues --- 0.23467 0.23467 0.24993 0.24999 0.25000 Eigenvalues --- 0.25000 0.32476 0.34015 0.35016 0.35016 Eigenvalues --- 0.35163 0.35163 0.35209 0.35209 0.35218 Eigenvalues --- 0.35218 0.35235 0.35235 0.35276 0.35276 Eigenvalues --- 0.35440 0.35441 0.35885 0.35885 0.36037 Eigenvalues --- 0.36063 0.39155 0.41031 0.41233 0.41233 Eigenvalues --- 0.41777 0.41777 0.43360 0.44443 0.44992 Eigenvalues --- 0.44992 0.45403 0.45412 0.45641 0.46354 Eigenvalues --- 0.46354 0.46587 0.46975 0.46975 1.03321 Eigenvalues --- 1.03325 Eigenvectors required to have negative eigenvalues: R3 R22 D11 D50 D106 1 0.55811 0.55811 0.15112 -0.15112 -0.14673 D108 D58 D5 D53 D12 1 0.14673 0.13441 -0.13441 -0.11967 0.11967 RFO step: Lambda0=9.381942835D-03 Lambda=-4.83933016D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.03024007 RMS(Int)= 0.00063619 Iteration 2 RMS(Cart)= 0.00129332 RMS(Int)= 0.00016096 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00016096 ClnCor: largest displacement from symmetrization is 4.54D-08 for atom 24. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77281 -0.00125 0.00000 0.00332 0.00332 2.77613 R2 2.63416 -0.00544 0.00000 0.01102 0.01099 2.64516 R3 4.52141 0.00602 0.00000 -0.20452 -0.20451 4.31691 R4 2.05232 0.00019 0.00000 -0.00050 -0.00050 2.05182 R5 2.66002 0.00031 0.00000 -0.00067 -0.00067 2.65935 R6 2.66023 0.00024 0.00000 -0.00052 -0.00052 2.65971 R7 2.63002 -0.00013 0.00000 0.00027 0.00027 2.63029 R8 2.04966 0.00022 0.00000 -0.00059 -0.00059 2.04906 R9 2.64023 0.00021 0.00000 -0.00043 -0.00043 2.63981 R10 2.05295 0.00002 0.00000 -0.00005 -0.00005 2.05290 R11 2.63917 0.00006 0.00000 -0.00013 -0.00013 2.63904 R12 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R13 2.63095 -0.00001 0.00000 0.00003 0.00003 2.63097 R14 2.05336 0.00000 0.00000 -0.00001 -0.00001 2.05335 R15 2.05648 -0.00005 0.00000 0.00014 0.00014 2.05662 R16 2.64957 0.00544 0.00000 -0.01138 -0.01142 2.63815 R17 2.05410 0.00011 0.00000 -0.00029 -0.00029 2.05380 R18 2.63416 -0.00544 0.00000 0.01102 0.01099 2.64516 R19 2.05410 0.00011 0.00000 -0.00029 -0.00029 2.05380 R20 2.05232 0.00019 0.00000 -0.00050 -0.00050 2.05182 R21 2.77281 -0.00125 0.00000 0.00332 0.00332 2.77613 R22 4.52141 0.00602 0.00000 -0.20452 -0.20451 4.31691 R23 2.66002 0.00031 0.00000 -0.00067 -0.00067 2.65935 R24 2.66023 0.00024 0.00000 -0.00052 -0.00052 2.65971 R25 2.63002 -0.00013 0.00000 0.00027 0.00027 2.63029 R26 2.04966 0.00022 0.00000 -0.00059 -0.00059 2.04906 R27 2.64023 0.00021 0.00000 -0.00043 -0.00043 2.63981 R28 2.05295 0.00002 0.00000 -0.00005 -0.00005 2.05290 R29 2.63917 0.00006 0.00000 -0.00013 -0.00013 2.63904 R30 2.05322 0.00000 0.00000 0.00001 0.00001 2.05323 R31 2.63095 -0.00001 0.00000 0.00003 0.00003 2.63097 R32 2.05336 0.00000 0.00000 -0.00001 -0.00001 2.05335 R33 2.05648 -0.00005 0.00000 0.00014 0.00014 2.05662 R34 2.79387 0.00016 0.00000 0.00013 0.00022 2.79408 R35 2.61878 -0.00674 0.00000 0.01469 0.01501 2.63379 R36 2.04248 0.00017 0.00000 -0.00046 -0.00046 2.04202 R37 2.64399 -0.00056 0.00000 -0.00001 -0.00024 2.64375 R38 2.27298 -0.00038 0.00000 0.00034 0.00034 2.27332 R39 2.64399 -0.00056 0.00000 -0.00001 -0.00024 2.64375 R40 2.27298 -0.00038 0.00000 0.00034 0.00034 2.27332 R41 2.79387 0.00016 0.00000 0.00013 0.00022 2.79408 R42 2.04248 0.00017 0.00000 -0.00046 -0.00046 2.04202 A1 2.17740 0.00091 0.00000 -0.00090 -0.00151 2.17589 A2 1.88220 0.00011 0.00000 0.01296 0.01279 1.89499 A3 1.98623 0.00014 0.00000 -0.01027 -0.01084 1.97539 A4 1.72820 -0.00173 0.00000 0.02178 0.02182 1.75002 A5 2.04756 -0.00023 0.00000 -0.01264 -0.01344 2.03413 A6 1.42377 -0.00048 0.00000 0.02107 0.02137 1.44514 A7 2.14372 -0.00020 0.00000 0.00078 0.00075 2.14447 A8 2.07497 0.00025 0.00000 -0.00096 -0.00098 2.07399 A9 2.06450 -0.00005 0.00000 0.00020 0.00018 2.06467 A10 2.10459 0.00004 0.00000 -0.00017 -0.00017 2.10441 A11 2.09438 -0.00013 0.00000 0.00079 0.00079 2.09517 A12 2.08388 0.00009 0.00000 -0.00056 -0.00056 2.08332 A13 2.10180 -0.00002 0.00000 0.00013 0.00013 2.10193 A14 2.08625 0.00003 0.00000 -0.00016 -0.00016 2.08609 A15 2.09506 -0.00001 0.00000 0.00005 0.00005 2.09510 A16 2.08910 0.00000 0.00000 0.00005 0.00005 2.08915 A17 2.09685 -0.00001 0.00000 0.00003 0.00003 2.09688 A18 2.09720 0.00001 0.00000 -0.00005 -0.00005 2.09714 A19 2.09307 0.00008 0.00000 -0.00030 -0.00031 2.09276 A20 2.09826 -0.00005 0.00000 0.00019 0.00020 2.09846 A21 2.09185 -0.00003 0.00000 0.00011 0.00011 2.09196 A22 2.11309 -0.00006 0.00000 0.00028 0.00028 2.11337 A23 2.08103 0.00000 0.00000 0.00008 0.00008 2.08111 A24 2.08897 0.00006 0.00000 -0.00034 -0.00034 2.08863 A25 2.15862 0.00075 0.00000 -0.01022 -0.01062 2.14800 A26 2.06954 -0.00042 0.00000 0.00474 0.00490 2.07443 A27 2.04834 -0.00030 0.00000 0.00413 0.00430 2.05264 A28 2.15862 0.00075 0.00000 -0.01022 -0.01062 2.14800 A29 2.04834 -0.00030 0.00000 0.00413 0.00430 2.05264 A30 2.06954 -0.00042 0.00000 0.00474 0.00490 2.07443 A31 2.04756 -0.00023 0.00000 -0.01264 -0.01344 2.03413 A32 2.17740 0.00091 0.00000 -0.00090 -0.00151 2.17589 A33 1.72820 -0.00173 0.00000 0.02178 0.02182 1.75002 A34 1.98623 0.00014 0.00000 -0.01027 -0.01084 1.97539 A35 1.42377 -0.00048 0.00000 0.02107 0.02137 1.44514 A36 1.88220 0.00011 0.00000 0.01296 0.01279 1.89499 A37 2.14372 -0.00020 0.00000 0.00078 0.00075 2.14447 A38 2.07497 0.00025 0.00000 -0.00096 -0.00098 2.07399 A39 2.06450 -0.00005 0.00000 0.00020 0.00018 2.06467 A40 2.10459 0.00004 0.00000 -0.00017 -0.00017 2.10441 A41 2.09438 -0.00013 0.00000 0.00079 0.00079 2.09517 A42 2.08388 0.00009 0.00000 -0.00056 -0.00056 2.08332 A43 2.10180 -0.00002 0.00000 0.00013 0.00013 2.10193 A44 2.08625 0.00003 0.00000 -0.00016 -0.00016 2.08609 A45 2.09506 -0.00001 0.00000 0.00005 0.00005 2.09510 A46 2.08910 0.00000 0.00000 0.00005 0.00005 2.08915 A47 2.09685 -0.00001 0.00000 0.00003 0.00003 2.09688 A48 2.09720 0.00001 0.00000 -0.00005 -0.00005 2.09714 A49 2.09307 0.00008 0.00000 -0.00030 -0.00031 2.09276 A50 2.09826 -0.00005 0.00000 0.00019 0.00020 2.09846 A51 2.09185 -0.00003 0.00000 0.00011 0.00011 2.09196 A52 2.11309 -0.00006 0.00000 0.00028 0.00028 2.11337 A53 2.08103 0.00000 0.00000 0.00008 0.00008 2.08111 A54 2.08897 0.00006 0.00000 -0.00034 -0.00034 2.08863 A55 1.68837 -0.00189 0.00000 0.02091 0.02080 1.70918 A56 1.90338 0.00064 0.00000 0.00876 0.00889 1.91226 A57 1.52052 -0.00042 0.00000 0.01915 0.01931 1.53983 A58 1.87687 0.00063 0.00000 -0.00255 -0.00280 1.87408 A59 2.10072 0.00002 0.00000 -0.01156 -0.01225 2.08847 A60 2.22012 0.00000 0.00000 -0.00777 -0.00826 2.21186 A61 1.87591 0.00018 0.00000 -0.00184 -0.00184 1.87407 A62 2.28645 -0.00062 0.00000 0.00305 0.00298 2.28943 A63 2.12079 0.00044 0.00000 -0.00109 -0.00116 2.11963 A64 1.90075 -0.00152 0.00000 0.00078 0.00040 1.90115 A65 2.12079 0.00044 0.00000 -0.00109 -0.00116 2.11963 A66 1.87591 0.00018 0.00000 -0.00184 -0.00184 1.87407 A67 2.28645 -0.00062 0.00000 0.00305 0.00298 2.28943 A68 1.90338 0.00064 0.00000 0.00876 0.00889 1.91226 A69 1.68837 -0.00189 0.00000 0.02091 0.02080 1.70918 A70 1.52052 -0.00042 0.00000 0.01915 0.01931 1.53983 A71 1.87687 0.00063 0.00000 -0.00255 -0.00280 1.87408 A72 2.22012 0.00000 0.00000 -0.00777 -0.00826 2.21186 A73 2.10072 0.00002 0.00000 -0.01156 -0.01225 2.08847 D1 -0.45031 0.00103 0.00000 -0.00577 -0.00573 -0.45604 D2 2.69285 0.00118 0.00000 -0.01870 -0.01866 2.67419 D3 1.55810 -0.00066 0.00000 0.03587 0.03588 1.59398 D4 -1.58192 -0.00052 0.00000 0.02294 0.02295 -1.55897 D5 3.10267 -0.00112 0.00000 0.06223 0.06219 -3.11833 D6 -0.03736 -0.00098 0.00000 0.04930 0.04926 0.01190 D7 3.12400 -0.00066 0.00000 0.01152 0.01155 3.13554 D8 0.10993 -0.00086 0.00000 0.02399 0.02394 0.13386 D9 1.04371 0.00021 0.00000 -0.02463 -0.02456 1.01915 D10 -1.97036 0.00001 0.00000 -0.01215 -0.01217 -1.98252 D11 -0.44201 0.00165 0.00000 -0.05800 -0.05774 -0.49975 D12 2.82711 0.00145 0.00000 -0.04553 -0.04535 2.78175 D13 3.13023 0.00005 0.00000 -0.01237 -0.01241 3.11782 D14 -1.21196 0.00013 0.00000 -0.00416 -0.00414 -1.21610 D15 0.88670 0.00008 0.00000 -0.01353 -0.01351 0.87318 D16 -0.86470 0.00018 0.00000 0.00527 0.00536 -0.85935 D17 1.07629 0.00026 0.00000 0.01348 0.01363 1.08992 D18 -3.10824 0.00021 0.00000 0.00412 0.00425 -3.10398 D19 1.16862 0.00005 0.00000 -0.00727 -0.00722 1.16141 D20 3.10962 0.00013 0.00000 0.00094 0.00106 3.11068 D21 -1.07491 0.00008 0.00000 -0.00843 -0.00832 -1.08323 D22 3.12142 0.00004 0.00000 -0.00411 -0.00412 3.11730 D23 -0.04861 0.00000 0.00000 -0.00160 -0.00160 -0.05021 D24 -0.02174 -0.00011 0.00000 0.00874 0.00874 -0.01300 D25 3.09142 -0.00014 0.00000 0.01126 0.01126 3.10268 D26 -3.12104 -0.00001 0.00000 0.00205 0.00205 -3.11899 D27 0.00536 -0.00003 0.00000 0.00367 0.00367 0.00903 D28 0.02206 0.00013 0.00000 -0.01028 -0.01028 0.01177 D29 -3.13473 0.00011 0.00000 -0.00867 -0.00867 3.13979 D30 0.00842 0.00003 0.00000 -0.00233 -0.00233 0.00609 D31 3.13677 0.00001 0.00000 -0.00087 -0.00087 3.13590 D32 -3.10491 0.00007 0.00000 -0.00485 -0.00485 -3.10976 D33 0.02343 0.00005 0.00000 -0.00339 -0.00339 0.02004 D34 0.00523 0.00004 0.00000 -0.00282 -0.00282 0.00241 D35 3.13811 -0.00002 0.00000 0.00123 0.00123 3.13934 D36 -3.12305 0.00005 0.00000 -0.00428 -0.00428 -3.12733 D37 0.00983 0.00000 0.00000 -0.00024 -0.00024 0.00959 D38 -0.00500 -0.00001 0.00000 0.00132 0.00132 -0.00367 D39 3.13728 -0.00005 0.00000 0.00388 0.00388 3.14116 D40 -3.13788 0.00004 0.00000 -0.00273 -0.00273 -3.14060 D41 0.00440 0.00000 0.00000 -0.00017 -0.00017 0.00424 D42 -0.00890 -0.00007 0.00000 0.00535 0.00535 -0.00355 D43 -3.13523 -0.00005 0.00000 0.00372 0.00372 -3.13151 D44 3.13201 -0.00004 0.00000 0.00280 0.00280 3.13481 D45 0.00568 -0.00002 0.00000 0.00118 0.00117 0.00685 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.01550 -0.00019 0.00000 0.01227 0.01219 -3.00332 D48 3.01550 0.00019 0.00000 -0.01227 -0.01219 3.00332 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.44201 -0.00165 0.00000 0.05800 0.05774 0.49975 D51 -3.12400 0.00066 0.00000 -0.01152 -0.01155 -3.13554 D52 -1.04371 -0.00021 0.00000 0.02463 0.02456 -1.01915 D53 -2.82711 -0.00145 0.00000 0.04553 0.04535 -2.78175 D54 -0.10993 0.00086 0.00000 -0.02399 -0.02394 -0.13386 D55 1.97036 -0.00001 0.00000 0.01215 0.01217 1.98252 D56 0.45031 -0.00103 0.00000 0.00577 0.00573 0.45604 D57 -2.69285 -0.00118 0.00000 0.01870 0.01866 -2.67419 D58 -3.10267 0.00112 0.00000 -0.06223 -0.06219 3.11833 D59 0.03736 0.00098 0.00000 -0.04930 -0.04926 -0.01190 D60 -1.55810 0.00066 0.00000 -0.03587 -0.03588 -1.59398 D61 1.58192 0.00052 0.00000 -0.02294 -0.02295 1.55897 D62 -1.07629 -0.00026 0.00000 -0.01348 -0.01363 -1.08992 D63 0.86470 -0.00018 0.00000 -0.00527 -0.00536 0.85935 D64 3.10824 -0.00021 0.00000 -0.00412 -0.00425 3.10398 D65 -3.10962 -0.00013 0.00000 -0.00094 -0.00106 -3.11068 D66 -1.16862 -0.00005 0.00000 0.00727 0.00722 -1.16141 D67 1.07491 -0.00008 0.00000 0.00843 0.00832 1.08323 D68 1.21196 -0.00013 0.00000 0.00416 0.00414 1.21610 D69 -3.13023 -0.00005 0.00000 0.01237 0.01241 -3.11782 D70 -0.88670 -0.00008 0.00000 0.01353 0.01351 -0.87318 D71 -3.12142 -0.00004 0.00000 0.00411 0.00412 -3.11730 D72 0.04861 0.00000 0.00000 0.00160 0.00160 0.05021 D73 0.02174 0.00011 0.00000 -0.00874 -0.00874 0.01300 D74 -3.09142 0.00014 0.00000 -0.01126 -0.01126 -3.10268 D75 3.12104 0.00001 0.00000 -0.00205 -0.00205 3.11899 D76 -0.00536 0.00003 0.00000 -0.00367 -0.00367 -0.00903 D77 -0.02206 -0.00013 0.00000 0.01028 0.01028 -0.01177 D78 3.13473 -0.00011 0.00000 0.00867 0.00867 -3.13979 D79 -0.00842 -0.00003 0.00000 0.00233 0.00233 -0.00609 D80 -3.13677 -0.00001 0.00000 0.00087 0.00087 -3.13590 D81 3.10491 -0.00007 0.00000 0.00485 0.00485 3.10976 D82 -0.02343 -0.00005 0.00000 0.00339 0.00339 -0.02004 D83 -0.00523 -0.00004 0.00000 0.00282 0.00282 -0.00241 D84 -3.13811 0.00002 0.00000 -0.00123 -0.00123 -3.13934 D85 3.12305 -0.00005 0.00000 0.00428 0.00428 3.12733 D86 -0.00983 0.00000 0.00000 0.00024 0.00024 -0.00959 D87 0.00500 0.00001 0.00000 -0.00132 -0.00132 0.00367 D88 -3.13728 0.00005 0.00000 -0.00388 -0.00388 -3.14116 D89 3.13788 -0.00004 0.00000 0.00273 0.00273 3.14060 D90 -0.00440 0.00000 0.00000 0.00017 0.00017 -0.00424 D91 0.00890 0.00007 0.00000 -0.00535 -0.00535 0.00355 D92 3.13523 0.00005 0.00000 -0.00372 -0.00372 3.13151 D93 -3.13201 0.00004 0.00000 -0.00280 -0.00280 -3.13481 D94 -0.00568 0.00002 0.00000 -0.00118 -0.00117 -0.00685 D95 1.85453 0.00038 0.00000 -0.00625 -0.00607 1.84846 D96 -1.29491 0.00039 0.00000 0.01226 0.01243 -1.28247 D97 -0.10834 0.00026 0.00000 -0.02323 -0.02317 -0.13151 D98 3.02541 0.00027 0.00000 -0.00472 -0.00467 3.02074 D99 -2.84731 -0.00122 0.00000 0.02690 0.02673 -2.82058 D100 0.28644 -0.00121 0.00000 0.04541 0.04524 0.33167 D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 -1.81245 0.00160 0.00000 -0.02622 -0.02614 -1.83859 D103 1.76752 -0.00002 0.00000 0.02937 0.02939 1.79691 D104 1.81245 -0.00160 0.00000 0.02622 0.02614 1.83859 D105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D106 -2.70322 -0.00162 0.00000 0.05559 0.05553 -2.64769 D107 -1.76752 0.00002 0.00000 -0.02937 -0.02939 -1.79691 D108 2.70322 0.00162 0.00000 -0.05559 -0.05553 2.64769 D109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D110 0.17828 -0.00065 0.00000 0.03873 0.03874 0.21702 D111 -2.95637 -0.00066 0.00000 0.02232 0.02239 -2.93398 D112 2.95637 0.00066 0.00000 -0.02232 -0.02239 2.93398 D113 -0.17828 0.00065 0.00000 -0.03873 -0.03874 -0.21702 D114 -1.85453 -0.00038 0.00000 0.00625 0.00607 -1.84846 D115 0.10834 -0.00026 0.00000 0.02323 0.02317 0.13151 D116 2.84731 0.00122 0.00000 -0.02690 -0.02673 2.82058 D117 1.29491 -0.00039 0.00000 -0.01226 -0.01243 1.28247 D118 -3.02541 -0.00027 0.00000 0.00472 0.00467 -3.02074 D119 -0.28644 0.00121 0.00000 -0.04541 -0.04524 -0.33167 Item Value Threshold Converged? Maximum Force 0.006736 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.142192 0.001800 NO RMS Displacement 0.030764 0.001200 NO Predicted change in Energy= 3.901602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022873 -0.028093 -0.002900 2 6 0 0.010717 -0.009478 1.465998 3 6 0 1.186025 0.027456 2.239102 4 6 0 1.118316 0.072896 3.628601 5 6 0 -0.119006 0.075174 4.277009 6 6 0 -1.294562 0.028616 3.524563 7 6 0 -1.227777 -0.015311 2.134608 8 1 0 -2.146442 -0.041987 1.551707 9 1 0 -2.261647 0.029588 4.019961 10 1 0 -0.166350 0.108622 5.361983 11 1 0 2.036431 0.095576 4.208862 12 1 0 2.155646 -0.003632 1.754731 13 6 0 1.051089 0.492477 -0.797319 14 6 0 1.031358 0.450575 -2.192598 15 6 0 -0.018448 -0.115846 -2.924988 16 1 0 -1.000283 -0.094079 -2.461914 17 6 0 -0.072113 -0.185383 -4.391426 18 6 0 1.080853 -0.195895 -5.198248 19 6 0 0.973877 -0.233844 -6.585502 20 6 0 -0.281270 -0.269422 -7.197663 21 6 0 -1.435059 -0.269756 -6.410870 22 6 0 -1.328997 -0.230268 -5.023226 23 1 0 -2.230805 -0.221145 -4.414054 24 1 0 -2.415755 -0.297686 -6.877915 25 1 0 -0.359275 -0.301088 -8.280918 26 1 0 1.875214 -0.246797 -7.191784 27 1 0 2.063797 -0.198689 -4.740471 28 6 0 0.008718 -2.244379 -2.096051 29 6 0 1.365930 -2.621074 -2.545750 30 8 0 2.194307 -2.622326 -1.418353 31 6 0 1.398110 -2.552734 -0.270110 32 8 0 1.856442 -2.750849 0.824360 33 6 0 0.028416 -2.202546 -0.703077 34 1 0 -0.804871 -2.383268 -0.039264 35 8 0 1.793327 -2.884884 -3.638873 36 1 0 -0.842837 -2.463894 -2.724019 37 1 0 1.930759 0.759868 -2.718532 38 1 0 1.964726 0.832003 -0.316508 39 1 0 -0.971670 -0.033314 -0.438522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469066 0.000000 3 C 2.526377 1.407268 0.000000 4 C 3.794469 2.431134 1.391890 0.000000 5 C 4.283505 2.815276 2.420423 1.396926 0.000000 6 C 3.765879 2.437806 2.793873 2.415525 1.396522 7 C 2.476536 1.407459 2.416442 2.782795 2.414010 8 H 2.668881 2.159106 3.403333 3.871089 3.398749 9 H 4.626637 3.418757 3.880452 3.402820 2.158486 10 H 5.369960 3.901795 3.404100 2.157836 1.086522 11 H 4.669973 3.411431 2.146576 1.086349 2.156611 12 H 2.763799 2.164283 1.084318 2.143199 3.397372 13 C 1.399758 2.541050 3.074785 4.446272 5.224181 14 C 2.457833 3.826053 4.454539 5.834087 6.581799 15 C 2.923698 4.392371 5.304632 6.654126 7.205232 16 H 2.664199 4.056818 5.185968 6.450637 6.798410 17 C 4.392371 5.860650 6.752193 8.112007 8.672477 18 C 5.304632 6.752193 7.441446 8.831020 9.554770 19 C 6.654126 8.112007 8.831020 10.219728 10.921723 20 C 7.205232 8.672477 9.554770 10.921723 11.480992 21 C 6.576173 8.012681 9.043254 10.364754 10.774123 22 C 5.203085 6.629751 7.689809 8.996408 9.383589 23 H 4.957279 6.296367 7.483383 8.717074 8.948859 24 H 7.299686 8.694349 9.808085 11.091161 11.395017 25 H 8.291330 9.758294 10.637985 12.006656 12.565860 26 H 7.426914 8.859450 9.460011 10.851536 11.645334 27 H 5.161303 6.539969 7.038186 8.426687 9.281949 28 C 3.048509 4.205113 5.033968 6.274760 6.783254 29 C 3.872136 4.975053 5.471918 6.741024 7.484974 30 O 3.667243 4.462568 4.627629 5.821832 6.713052 31 C 2.887298 3.377437 3.605344 4.708733 5.466611 32 O 3.385223 3.366528 3.189033 4.047485 4.879507 33 C 2.284409 3.084598 3.869029 5.012879 5.478229 34 H 2.496664 2.926752 3.868619 4.815041 5.014435 35 O 4.951370 6.124162 6.587953 7.875296 8.664880 36 H 3.753274 4.930411 5.912332 7.115982 7.482325 37 H 3.411095 4.667842 5.066478 6.435690 7.321745 38 H 2.146837 2.775530 2.790128 4.105672 5.100503 39 H 1.085776 2.143093 3.439333 4.573928 4.793229 6 7 8 9 10 6 C 0.000000 7 C 1.392252 0.000000 8 H 2.150080 1.088315 0.000000 9 H 1.086588 2.150688 2.471977 0.000000 10 H 2.157632 3.399697 4.296702 2.489486 0.000000 11 H 3.401215 3.869093 4.957401 4.302734 2.486383 12 H 3.877793 3.404702 4.307047 4.964358 4.291449 13 C 4.939221 3.747969 4.003471 5.864697 6.290191 14 C 6.186589 4.903617 4.935672 7.043934 7.656575 15 C 6.576173 5.203085 4.957279 7.299686 8.291330 16 H 5.994962 4.602823 4.174393 6.604623 7.870826 17 C 8.012681 6.629751 6.296367 8.694349 9.758294 18 C 9.043254 7.689809 7.483383 9.808085 10.637985 19 C 10.364754 8.996408 8.717074 11.091161 12.006656 20 C 10.774123 9.383589 8.948859 11.395017 12.565860 21 C 9.940906 8.551778 7.997536 10.467812 11.847062 22 C 8.551778 7.161776 6.628228 9.094866 10.455580 23 H 7.997536 6.628228 5.969048 8.437798 9.997081 24 H 10.467812 9.094866 8.437798 10.903878 12.451506 25 H 11.847062 10.455580 9.997081 12.451506 13.650416 26 H 11.178704 9.831771 9.626230 11.953796 12.723654 27 H 8.924182 7.624618 7.572462 9.772755 10.350245 28 C 6.201318 4.939245 4.775080 6.908769 7.822374 29 C 7.137771 5.951728 5.981439 7.955746 8.504785 30 O 6.605461 5.579491 5.858456 7.514215 7.681389 31 C 5.321033 4.372238 4.710278 6.202171 6.422680 32 O 4.994532 4.325775 4.887745 5.907737 5.732215 33 C 4.959969 3.796640 3.805532 5.703850 6.493411 34 H 4.331033 3.242189 3.132507 4.941799 5.982533 35 O 8.326966 7.120014 7.109569 9.143014 9.685909 36 H 6.742510 5.454355 5.083980 7.328829 8.512279 37 H 7.064961 5.842108 5.958313 7.969748 8.373573 38 H 5.101198 4.113148 4.599543 6.108278 6.108193 39 H 3.976700 2.585907 2.311099 4.641775 5.857862 11 12 13 14 15 11 H 0.000000 12 H 2.459027 0.000000 13 C 5.117644 2.824735 0.000000 14 C 6.489599 4.129375 1.396048 0.000000 15 C 7.426914 5.161303 2.457833 1.399758 0.000000 16 H 7.331907 5.267653 2.706113 2.120552 1.085776 17 C 8.859450 6.539969 3.826053 2.541050 1.469066 18 C 9.460011 7.038186 4.454539 3.074785 2.526377 19 C 10.851536 8.426687 5.834087 4.446272 3.794469 20 C 11.645334 9.281949 6.581799 5.224181 4.283505 21 C 11.178704 8.924182 6.186589 4.939221 3.765879 22 C 9.831771 7.624618 4.903617 3.747969 2.476536 23 H 9.626230 7.572462 4.935672 4.003471 2.668881 24 H 11.953796 9.772755 7.043934 5.864697 4.626637 25 H 12.723654 10.350245 7.656575 6.290191 5.369960 26 H 11.406925 8.954212 6.489599 5.117644 4.669973 27 H 8.954212 6.498779 4.129375 2.824735 2.763799 28 C 7.024169 4.945581 3.203689 2.884075 2.284409 29 C 7.311262 5.095959 3.584737 3.109933 2.887298 30 O 6.251197 4.114306 3.375593 3.375593 3.667243 31 C 5.242346 3.342419 3.109933 3.584737 3.872136 32 O 4.425990 2.915873 3.714512 4.475703 4.951370 33 C 5.782788 3.924430 2.884075 3.203689 3.048509 34 H 5.680163 4.200685 3.505587 4.004904 3.753274 35 O 8.398166 6.125672 4.475703 3.714512 3.385223 36 H 7.931325 5.924778 4.004904 3.505587 2.496664 37 H 6.959975 4.543522 2.129878 1.086826 2.146837 38 H 4.585460 2.241599 1.086826 2.129878 3.411095 39 H 5.537461 3.819862 2.120552 2.706113 2.664199 16 17 18 19 20 16 H 0.000000 17 C 2.143093 0.000000 18 C 3.439333 1.407268 0.000000 19 C 4.573928 2.431134 1.391890 0.000000 20 C 4.793229 2.815276 2.420423 1.396926 0.000000 21 C 3.976700 2.437806 2.793873 2.415525 1.396522 22 C 2.585907 1.407459 2.416442 2.782795 2.414010 23 H 2.311099 2.159106 3.403333 3.871089 3.398749 24 H 4.641775 3.418757 3.880452 3.402820 2.158486 25 H 5.857862 3.901795 3.404100 2.157836 1.086522 26 H 5.537461 3.411431 2.146576 1.086349 2.156611 27 H 3.819862 2.164283 1.084318 2.143199 3.397372 28 C 2.403274 3.084598 3.869029 5.012879 5.478229 29 C 3.462903 3.377437 3.605344 4.708733 5.466611 30 O 4.205527 4.462568 4.627629 5.821832 6.713052 31 C 4.074467 4.975053 5.471918 6.741024 7.484974 32 O 5.100873 6.124162 6.587953 7.875296 8.664880 33 C 2.932127 4.205113 5.033968 6.274760 6.783254 34 H 3.338833 4.930411 5.912332 7.115982 7.482325 35 O 4.120447 3.366528 3.189033 4.047485 4.879507 36 H 2.389459 2.926752 3.868619 4.815041 5.014435 37 H 3.063672 2.775530 2.790128 4.105672 5.100503 38 H 3.775139 4.667842 5.066478 6.435690 7.321745 39 H 2.024506 4.056818 5.185968 6.450637 6.798410 21 22 23 24 25 21 C 0.000000 22 C 1.392252 0.000000 23 H 2.150080 1.088315 0.000000 24 H 1.086588 2.150688 2.471977 0.000000 25 H 2.157632 3.399697 4.296702 2.489486 0.000000 26 H 3.401215 3.869093 4.957401 4.302734 2.486383 27 H 3.877793 3.404702 4.307047 4.964358 4.291449 28 C 4.959969 3.796640 3.805532 5.703850 6.493411 29 C 5.321033 4.372238 4.710278 6.202171 6.422680 30 O 6.605461 5.579491 5.858456 7.514215 7.681389 31 C 7.137771 5.951728 5.981439 7.955746 8.504785 32 O 8.326966 7.120014 7.109569 9.143014 9.685909 33 C 6.201318 4.939245 4.775080 6.908769 7.822374 34 H 6.742510 5.454355 5.083980 7.328829 8.512279 35 O 4.994532 4.325775 4.887745 5.907737 5.732215 36 H 4.331033 3.242189 3.132507 4.941799 5.982533 37 H 5.101198 4.113148 4.599543 6.108278 6.108193 38 H 7.064961 5.842108 5.958313 7.969748 8.373573 39 H 5.994962 4.602823 4.174393 6.604623 7.870826 26 27 28 29 30 26 H 0.000000 27 H 2.459027 0.000000 28 C 5.782788 3.924430 0.000000 29 C 5.242346 3.342419 1.478565 0.000000 30 O 6.251197 4.114306 2.319250 1.399012 0.000000 31 C 7.311262 5.095959 2.315071 2.276894 1.399012 32 O 8.398166 6.125672 3.492764 3.408091 2.271658 33 C 7.024169 4.945581 1.393741 2.315071 2.319250 34 H 7.931325 5.924778 2.216211 3.324365 3.309698 35 O 4.425990 2.915873 2.444459 1.202989 2.271658 36 H 5.680163 4.200685 1.080590 2.221516 3.309698 37 H 4.585460 2.241599 3.620391 3.432151 3.633065 38 H 6.959975 4.543522 4.056707 4.153532 3.633065 39 H 7.331907 5.267653 2.932127 4.074467 4.205527 31 32 33 34 35 31 C 0.000000 32 O 1.202989 0.000000 33 C 1.478565 2.444459 0.000000 34 H 2.221516 2.821976 1.080590 0.000000 35 O 3.408091 4.465691 3.492764 4.467599 0.000000 36 H 3.324365 4.467599 2.216211 2.686233 2.821976 37 H 4.153532 4.988261 4.056707 4.953934 3.761666 38 H 3.432151 3.761666 3.620391 4.252706 4.988261 39 H 3.462903 4.120447 2.403274 2.389459 5.100873 36 37 38 39 36 H 0.000000 37 H 4.252706 0.000000 38 H 4.953934 2.403348 0.000000 39 H 3.338833 3.775139 3.063672 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 -0.826259 0.208824 1.461849 2 6 0 -0.830240 0.167388 2.930325 3 6 0 -0.042642 1.024921 3.720723 4 6 0 -0.105186 0.963828 5.109864 5 6 0 -0.946500 0.044102 5.740496 6 6 0 -1.727005 -0.820837 4.970453 7 6 0 -1.666203 -0.759368 3.580888 8 1 0 -2.283156 -1.428808 2.984524 9 1 0 -2.384123 -1.539893 5.451939 10 1 0 -0.990070 -0.000968 6.825208 11 1 0 0.514269 1.630214 5.703463 12 1 0 0.638284 1.724872 3.249390 13 6 0 -0.510828 1.338601 0.698024 14 6 0 -0.510828 1.338601 -0.698024 15 6 0 -0.826259 0.208824 -1.461849 16 1 0 -1.509021 -0.505745 -1.012253 17 6 0 -0.830240 0.167388 -2.930325 18 6 0 -0.042642 1.024921 -3.720723 19 6 0 -0.105186 0.963828 -5.109864 20 6 0 -0.946500 0.044102 -5.740496 21 6 0 -1.727005 -0.820837 -4.970453 22 6 0 -1.666203 -0.759368 -3.580888 23 1 0 -2.283156 -1.428808 -2.984524 24 1 0 -2.384123 -1.539893 -5.451939 25 1 0 -0.990070 -0.000968 -6.825208 26 1 0 0.514269 1.630214 -5.703463 27 1 0 0.638284 1.724872 -3.249390 28 6 0 0.752977 -1.253827 -0.696871 29 6 0 1.951580 -0.509170 -1.138447 30 8 0 2.533667 0.058587 0.000000 31 6 0 1.951580 -0.509170 1.138447 32 8 0 2.423191 -0.344683 2.232846 33 6 0 0.752977 -1.253827 0.696871 34 1 0 0.321918 -2.004979 1.343117 35 8 0 2.423191 -0.344683 -2.232846 36 1 0 0.321918 -2.004979 -1.343117 37 1 0 -0.126458 2.221658 -1.201674 38 1 0 -0.126458 2.221658 1.201674 39 1 0 -1.509021 -0.505745 1.012253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6064468 0.1404925 0.1258993 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 1789.0431374340 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-13362/246442/Gau-14370.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 0.000000 0.006328 Ang= 0.73 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) = -997.377118541 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 -0.000376185 0.009658886 0.001984462 2 6 0.000858445 0.000328563 -0.000562136 3 6 -0.000262634 -0.000854643 0.000243822 4 6 0.000220278 -0.000014513 -0.000087244 5 6 -0.000151474 0.000096963 0.000150410 6 6 0.000078020 0.000176886 -0.000065147 7 6 -0.000162178 -0.000436449 0.000036025 8 1 0.000066741 -0.000178852 0.000012422 9 1 0.000008368 0.000007678 0.000002285 10 1 0.000014336 -0.000087952 -0.000002822 11 1 0.000012255 0.000038524 0.000043774 12 1 0.000327274 -0.000287591 -0.000398312 13 6 -0.000392067 -0.002269253 0.001874493 14 6 -0.000442942 -0.002377294 -0.001723145 15 6 -0.000440293 0.009522743 -0.002548960 16 1 -0.000330802 -0.001645636 0.000740320 17 6 0.000873704 0.000360968 0.000516934 18 6 -0.000268692 -0.000867508 -0.000184590 19 6 0.000222667 -0.000009439 0.000081699 20 6 -0.000155745 0.000087893 -0.000151617 21 6 0.000079679 0.000180410 0.000052187 22 6 -0.000162761 -0.000437687 -0.000005179 23 1 0.000066515 -0.000179332 -0.000003550 24 1 0.000008294 0.000007520 -0.000002977 25 1 0.000014485 -0.000087636 0.000007687 26 1 0.000010981 0.000035818 -0.000046336 27 1 0.000338640 -0.000263453 0.000405444 28 6 -0.000087185 -0.007076375 0.003273987 29 6 0.001716372 0.003195586 -0.000621090 30 8 0.000621022 -0.002221091 0.000057920 31 6 0.001730522 0.003225635 0.000379512 32 8 -0.001018548 0.000035542 -0.000404701 33 6 -0.000173640 -0.007259977 -0.002839763 34 1 -0.000815805 0.000635362 0.000012731 35 8 -0.001006738 0.000060622 0.000430453 36 1 -0.000816377 0.000634146 -0.000027775 37 1 0.000070060 -0.000030010 -0.000196121 38 1 0.000075598 -0.000018248 0.000195510 39 1 -0.000350189 -0.001686806 -0.000630613 ------------------------------------------------------------------- Cartesian Forces: Max 0.009658886 RMS 0.001810067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004608615 RMS 0.000647287 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 --- -0.01124 0.00918 0.01172 0.01187 0.01198 Eigenvalues --- 0.01255 0.01530 0.01638 0.01673 0.01787 Eigenvalues --- 0.02011 0.02035 0.02079 0.02080 0.02097 Eigenvalues --- 0.02101 0.02130 0.02131 0.02136 0.02138 Eigenvalues --- 0.02139 0.02149 0.02150 0.02164 0.02164 Eigenvalues --- 0.02168 0.02168 0.02175 0.02316 0.03199 Eigenvalues --- 0.03676 0.03836 0.04306 0.04813 0.05203 Eigenvalues --- 0.05895 0.06394 0.07132 0.07518 0.07882 Eigenvalues --- 0.08034 0.09505 0.11526 0.12181 0.12212 Eigenvalues --- 0.15330 0.15886 0.15913 0.15994 0.15995 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.17562 0.20416 Eigenvalues --- 0.21999 0.21999 0.22000 0.22000 0.23093 Eigenvalues --- 0.23465 0.23466 0.24994 0.24995 0.24998 Eigenvalues --- 0.25001 0.32473 0.34010 0.35016 0.35016 Eigenvalues --- 0.35163 0.35163 0.35209 0.35209 0.35218 Eigenvalues --- 0.35218 0.35235 0.35235 0.35275 0.35276 Eigenvalues --- 0.35440 0.35441 0.35885 0.35885 0.36036 Eigenvalues --- 0.36063 0.39125 0.41021 0.41231 0.41233 Eigenvalues --- 0.41776 0.41777 0.43359 0.44438 0.44992 Eigenvalues --- 0.44992 0.45385 0.45412 0.45500 0.46354 Eigenvalues --- 0.46354 0.46547 0.46975 0.46975 1.03316 Eigenvalues --- 1.03325 Eigenvectors required to have negative eigenvalues: R22 R3 D11 D50 D106 1 -0.53850 -0.53850 -0.17124 0.17124 0.16827 D108 D53 D12 D116 D99 1 -0.16827 0.13567 -0.13567 -0.13256 0.13256 RFO step: Lambda0=4.065115309D-03 Lambda=-6.55379394D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.776 Iteration 1 RMS(Cart)= 0.04567068 RMS(Int)= 0.00059862 Iteration 2 RMS(Cart)= 0.00089397 RMS(Int)= 0.00027476 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00027476 ClnCor: largest displacement from symmetrization is 5.97D-08 for atom 25. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77613 -0.00065 0.00000 0.00371 0.00371 2.77984 R2 2.64516 -0.00142 0.00000 0.01790 0.01792 2.66308 R3 4.31691 0.00461 0.00000 -0.19629 -0.19630 4.12061 R4 2.05182 0.00058 0.00000 0.00193 0.00193 2.05375 R5 2.65935 -0.00003 0.00000 -0.00158 -0.00157 2.65778 R6 2.65971 0.00000 0.00000 -0.00114 -0.00114 2.65857 R7 2.63029 -0.00001 0.00000 0.00052 0.00052 2.63081 R8 2.04906 0.00048 0.00000 0.00121 0.00121 2.05027 R9 2.63981 0.00019 0.00000 -0.00012 -0.00012 2.63969 R10 2.05290 0.00004 0.00000 0.00008 0.00008 2.05299 R11 2.63904 0.00011 0.00000 0.00022 0.00022 2.63926 R12 2.05323 -0.00001 0.00000 -0.00001 -0.00001 2.05322 R13 2.63097 0.00005 0.00000 0.00026 0.00026 2.63123 R14 2.05335 -0.00001 0.00000 -0.00006 -0.00006 2.05330 R15 2.05662 -0.00006 0.00000 -0.00002 -0.00002 2.05660 R16 2.63815 0.00153 0.00000 -0.01739 -0.01736 2.62079 R17 2.05380 0.00015 0.00000 0.00014 0.00014 2.05394 R18 2.64516 -0.00142 0.00000 0.01790 0.01792 2.66308 R19 2.05380 0.00015 0.00000 0.00014 0.00014 2.05394 R20 2.05182 0.00058 0.00000 0.00193 0.00193 2.05375 R21 2.77613 -0.00065 0.00000 0.00371 0.00371 2.77984 R22 4.31691 0.00461 0.00000 -0.19629 -0.19630 4.12061 R23 2.65935 -0.00003 0.00000 -0.00158 -0.00157 2.65778 R24 2.65971 0.00000 0.00000 -0.00114 -0.00114 2.65857 R25 2.63029 -0.00001 0.00000 0.00052 0.00052 2.63081 R26 2.04906 0.00048 0.00000 0.00121 0.00121 2.05027 R27 2.63981 0.00019 0.00000 -0.00012 -0.00012 2.63969 R28 2.05290 0.00004 0.00000 0.00008 0.00008 2.05299 R29 2.63904 0.00011 0.00000 0.00022 0.00022 2.63926 R30 2.05323 -0.00001 0.00000 -0.00001 -0.00001 2.05322 R31 2.63097 0.00005 0.00000 0.00026 0.00026 2.63123 R32 2.05335 -0.00001 0.00000 -0.00006 -0.00006 2.05330 R33 2.05662 -0.00006 0.00000 -0.00002 -0.00002 2.05660 R34 2.79408 0.00035 0.00000 0.00199 0.00213 2.79621 R35 2.63379 -0.00181 0.00000 0.02358 0.02401 2.65780 R36 2.04202 0.00053 0.00000 0.00173 0.00173 2.04375 R37 2.64375 0.00041 0.00000 0.00172 0.00134 2.64509 R38 2.27332 -0.00076 0.00000 -0.00062 -0.00062 2.27270 R39 2.64375 0.00041 0.00000 0.00172 0.00134 2.64509 R40 2.27332 -0.00076 0.00000 -0.00062 -0.00062 2.27270 R41 2.79408 0.00035 0.00000 0.00199 0.00213 2.79621 R42 2.04202 0.00053 0.00000 0.00173 0.00173 2.04375 A1 2.17589 0.00012 0.00000 -0.01415 -0.01446 2.16144 A2 1.89499 -0.00057 0.00000 0.00233 0.00243 1.89742 A3 1.97539 0.00045 0.00000 -0.00376 -0.00441 1.97098 A4 1.75002 -0.00080 0.00000 0.02354 0.02366 1.77367 A5 2.03413 0.00013 0.00000 -0.01088 -0.01215 2.02197 A6 1.44514 0.00004 0.00000 0.03831 0.03851 1.48365 A7 2.14447 -0.00074 0.00000 -0.00360 -0.00362 2.14085 A8 2.07399 0.00061 0.00000 0.00256 0.00253 2.07652 A9 2.06467 0.00013 0.00000 0.00116 0.00114 2.06582 A10 2.10441 0.00007 0.00000 0.00007 0.00007 2.10449 A11 2.09517 -0.00026 0.00000 -0.00113 -0.00113 2.09404 A12 2.08332 0.00019 0.00000 0.00110 0.00110 2.08441 A13 2.10193 -0.00013 0.00000 -0.00075 -0.00075 2.10118 A14 2.08609 0.00010 0.00000 0.00053 0.00053 2.08662 A15 2.09510 0.00003 0.00000 0.00023 0.00023 2.09533 A16 2.08915 -0.00001 0.00000 0.00016 0.00016 2.08931 A17 2.09688 -0.00001 0.00000 -0.00016 -0.00016 2.09672 A18 2.09714 0.00002 0.00000 -0.00001 -0.00001 2.09713 A19 2.09276 0.00009 0.00000 0.00018 0.00018 2.09294 A20 2.09846 -0.00005 0.00000 -0.00007 -0.00007 2.09839 A21 2.09196 -0.00004 0.00000 -0.00011 -0.00011 2.09185 A22 2.11337 -0.00017 0.00000 -0.00092 -0.00091 2.11246 A23 2.08111 0.00005 0.00000 0.00056 0.00056 2.08166 A24 2.08863 0.00011 0.00000 0.00035 0.00035 2.08898 A25 2.14800 0.00036 0.00000 -0.00753 -0.00814 2.13986 A26 2.07443 -0.00033 0.00000 0.00159 0.00182 2.07626 A27 2.05264 -0.00002 0.00000 0.00386 0.00411 2.05675 A28 2.14800 0.00036 0.00000 -0.00753 -0.00814 2.13986 A29 2.05264 -0.00002 0.00000 0.00386 0.00411 2.05675 A30 2.07443 -0.00033 0.00000 0.00159 0.00182 2.07626 A31 2.03413 0.00013 0.00000 -0.01088 -0.01215 2.02197 A32 2.17589 0.00012 0.00000 -0.01415 -0.01446 2.16144 A33 1.75002 -0.00080 0.00000 0.02354 0.02366 1.77367 A34 1.97539 0.00045 0.00000 -0.00376 -0.00441 1.97098 A35 1.44514 0.00004 0.00000 0.03831 0.03851 1.48365 A36 1.89499 -0.00057 0.00000 0.00233 0.00243 1.89742 A37 2.14447 -0.00074 0.00000 -0.00360 -0.00362 2.14085 A38 2.07399 0.00061 0.00000 0.00256 0.00253 2.07652 A39 2.06467 0.00013 0.00000 0.00116 0.00114 2.06582 A40 2.10441 0.00007 0.00000 0.00007 0.00007 2.10449 A41 2.09517 -0.00026 0.00000 -0.00113 -0.00113 2.09404 A42 2.08332 0.00019 0.00000 0.00110 0.00110 2.08441 A43 2.10193 -0.00013 0.00000 -0.00075 -0.00075 2.10118 A44 2.08609 0.00010 0.00000 0.00053 0.00053 2.08662 A45 2.09510 0.00003 0.00000 0.00023 0.00023 2.09533 A46 2.08915 -0.00001 0.00000 0.00016 0.00016 2.08931 A47 2.09688 -0.00001 0.00000 -0.00016 -0.00016 2.09672 A48 2.09714 0.00002 0.00000 -0.00001 -0.00001 2.09713 A49 2.09276 0.00009 0.00000 0.00018 0.00018 2.09294 A50 2.09846 -0.00005 0.00000 -0.00007 -0.00007 2.09839 A51 2.09196 -0.00004 0.00000 -0.00011 -0.00011 2.09185 A52 2.11337 -0.00017 0.00000 -0.00092 -0.00091 2.11246 A53 2.08111 0.00005 0.00000 0.00056 0.00056 2.08166 A54 2.08863 0.00011 0.00000 0.00035 0.00035 2.08898 A55 1.70918 -0.00119 0.00000 0.02156 0.02143 1.73061 A56 1.91226 0.00004 0.00000 0.00942 0.00944 1.92171 A57 1.53983 0.00029 0.00000 0.04036 0.04089 1.58072 A58 1.87408 0.00018 0.00000 -0.00304 -0.00328 1.87080 A59 2.08847 0.00033 0.00000 -0.01460 -0.01627 2.07221 A60 2.21186 -0.00014 0.00000 -0.01876 -0.01994 2.19192 A61 1.87407 0.00036 0.00000 0.00369 0.00386 1.87793 A62 2.28943 -0.00104 0.00000 -0.00354 -0.00398 2.28545 A63 2.11963 0.00068 0.00000 0.00022 -0.00022 2.11941 A64 1.90115 -0.00083 0.00000 0.00374 0.00366 1.90481 A65 2.11963 0.00068 0.00000 0.00022 -0.00022 2.11941 A66 1.87407 0.00036 0.00000 0.00369 0.00386 1.87793 A67 2.28943 -0.00104 0.00000 -0.00354 -0.00398 2.28545 A68 1.91226 0.00004 0.00000 0.00942 0.00944 1.92171 A69 1.70918 -0.00119 0.00000 0.02156 0.02143 1.73061 A70 1.53983 0.00029 0.00000 0.04036 0.04089 1.58072 A71 1.87408 0.00018 0.00000 -0.00304 -0.00328 1.87080 A72 2.21186 -0.00014 0.00000 -0.01876 -0.01994 2.19192 A73 2.08847 0.00033 0.00000 -0.01460 -0.01627 2.07221 D1 -0.45604 0.00059 0.00000 -0.01903 -0.01899 -0.47503 D2 2.67419 0.00099 0.00000 -0.00593 -0.00590 2.66829 D3 1.59398 -0.00101 0.00000 0.00623 0.00616 1.60014 D4 -1.55897 -0.00061 0.00000 0.01933 0.01925 -1.53972 D5 -3.11833 -0.00106 0.00000 0.04958 0.04962 -3.06872 D6 0.01190 -0.00066 0.00000 0.06268 0.06271 0.07461 D7 3.13554 -0.00101 0.00000 -0.01275 -0.01283 3.12272 D8 0.13386 -0.00105 0.00000 0.00473 0.00456 0.13842 D9 1.01915 0.00043 0.00000 -0.02864 -0.02855 0.99060 D10 -1.98252 0.00039 0.00000 -0.01116 -0.01117 -1.99369 D11 -0.49975 0.00077 0.00000 -0.08174 -0.08137 -0.58112 D12 2.78175 0.00073 0.00000 -0.06426 -0.06399 2.71777 D13 3.11782 0.00062 0.00000 0.01189 0.01192 3.12974 D14 -1.21610 0.00031 0.00000 0.02073 0.02083 -1.19527 D15 0.87318 0.00063 0.00000 0.01267 0.01270 0.88589 D16 -0.85935 -0.00005 0.00000 0.01087 0.01087 -0.84848 D17 1.08992 -0.00036 0.00000 0.01971 0.01978 1.10970 D18 -3.10398 -0.00003 0.00000 0.01165 0.01166 -3.09233 D19 1.16141 0.00013 0.00000 0.00393 0.00416 1.16557 D20 3.11068 -0.00018 0.00000 0.01276 0.01307 3.12375 D21 -1.08323 0.00015 0.00000 0.00471 0.00495 -1.07828 D22 3.11730 0.00013 0.00000 0.00578 0.00576 3.12306 D23 -0.05021 0.00008 0.00000 0.00753 0.00751 -0.04270 D24 -0.01300 -0.00027 0.00000 -0.00725 -0.00726 -0.02025 D25 3.10268 -0.00032 0.00000 -0.00551 -0.00551 3.09717 D26 -3.11899 -0.00006 0.00000 -0.00499 -0.00501 -3.12400 D27 0.00903 -0.00011 0.00000 -0.00589 -0.00591 0.00312 D28 0.01177 0.00031 0.00000 0.00747 0.00748 0.01925 D29 3.13979 0.00027 0.00000 0.00657 0.00658 -3.13682 D30 0.00609 0.00008 0.00000 0.00276 0.00275 0.00884 D31 3.13590 0.00005 0.00000 0.00330 0.00330 3.13920 D32 -3.10976 0.00013 0.00000 0.00106 0.00105 -3.10871 D33 0.02004 0.00011 0.00000 0.00160 0.00160 0.02164 D34 0.00241 0.00008 0.00000 0.00172 0.00173 0.00413 D35 3.13934 -0.00004 0.00000 -0.00111 -0.00111 3.13823 D36 -3.12733 0.00011 0.00000 0.00118 0.00117 -3.12616 D37 0.00959 -0.00002 0.00000 -0.00166 -0.00166 0.00793 D38 -0.00367 -0.00004 0.00000 -0.00153 -0.00153 -0.00520 D39 3.14116 -0.00011 0.00000 -0.00250 -0.00250 3.13866 D40 -3.14060 0.00008 0.00000 0.00131 0.00131 -3.13929 D41 0.00424 0.00001 0.00000 0.00034 0.00034 0.00457 D42 -0.00355 -0.00016 0.00000 -0.00315 -0.00315 -0.00670 D43 -3.13151 -0.00011 0.00000 -0.00224 -0.00225 -3.13376 D44 3.13481 -0.00009 0.00000 -0.00218 -0.00218 3.13263 D45 0.00685 -0.00004 0.00000 -0.00128 -0.00128 0.00557 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.00332 -0.00001 0.00000 0.01743 0.01736 -2.98596 D48 3.00332 0.00001 0.00000 -0.01743 -0.01736 2.98596 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.49975 -0.00077 0.00000 0.08174 0.08137 0.58112 D51 -3.13554 0.00101 0.00000 0.01275 0.01283 -3.12272 D52 -1.01915 -0.00043 0.00000 0.02864 0.02855 -0.99060 D53 -2.78175 -0.00073 0.00000 0.06426 0.06399 -2.71777 D54 -0.13386 0.00105 0.00000 -0.00473 -0.00456 -0.13842 D55 1.98252 -0.00039 0.00000 0.01116 0.01117 1.99369 D56 0.45604 -0.00059 0.00000 0.01903 0.01899 0.47503 D57 -2.67419 -0.00099 0.00000 0.00593 0.00590 -2.66829 D58 3.11833 0.00106 0.00000 -0.04958 -0.04962 3.06872 D59 -0.01190 0.00066 0.00000 -0.06268 -0.06271 -0.07461 D60 -1.59398 0.00101 0.00000 -0.00623 -0.00616 -1.60014 D61 1.55897 0.00061 0.00000 -0.01933 -0.01925 1.53972 D62 -1.08992 0.00036 0.00000 -0.01971 -0.01978 -1.10970 D63 0.85935 0.00005 0.00000 -0.01087 -0.01087 0.84848 D64 3.10398 0.00003 0.00000 -0.01165 -0.01166 3.09233 D65 -3.11068 0.00018 0.00000 -0.01276 -0.01307 -3.12375 D66 -1.16141 -0.00013 0.00000 -0.00393 -0.00416 -1.16557 D67 1.08323 -0.00015 0.00000 -0.00471 -0.00495 1.07828 D68 1.21610 -0.00031 0.00000 -0.02073 -0.02083 1.19527 D69 -3.11782 -0.00062 0.00000 -0.01189 -0.01192 -3.12974 D70 -0.87318 -0.00063 0.00000 -0.01267 -0.01270 -0.88589 D71 -3.11730 -0.00013 0.00000 -0.00578 -0.00576 -3.12306 D72 0.05021 -0.00008 0.00000 -0.00753 -0.00751 0.04270 D73 0.01300 0.00027 0.00000 0.00725 0.00726 0.02025 D74 -3.10268 0.00032 0.00000 0.00551 0.00551 -3.09717 D75 3.11899 0.00006 0.00000 0.00499 0.00501 3.12400 D76 -0.00903 0.00011 0.00000 0.00589 0.00591 -0.00312 D77 -0.01177 -0.00031 0.00000 -0.00747 -0.00748 -0.01925 D78 -3.13979 -0.00027 0.00000 -0.00657 -0.00658 3.13682 D79 -0.00609 -0.00008 0.00000 -0.00276 -0.00275 -0.00884 D80 -3.13590 -0.00005 0.00000 -0.00330 -0.00330 -3.13920 D81 3.10976 -0.00013 0.00000 -0.00106 -0.00105 3.10871 D82 -0.02004 -0.00011 0.00000 -0.00160 -0.00160 -0.02164 D83 -0.00241 -0.00008 0.00000 -0.00172 -0.00173 -0.00413 D84 -3.13934 0.00004 0.00000 0.00111 0.00111 -3.13823 D85 3.12733 -0.00011 0.00000 -0.00118 -0.00117 3.12616 D86 -0.00959 0.00002 0.00000 0.00166 0.00166 -0.00793 D87 0.00367 0.00004 0.00000 0.00153 0.00153 0.00520 D88 -3.14116 0.00011 0.00000 0.00250 0.00250 -3.13866 D89 3.14060 -0.00008 0.00000 -0.00131 -0.00131 3.13929 D90 -0.00424 -0.00001 0.00000 -0.00034 -0.00034 -0.00457 D91 0.00355 0.00016 0.00000 0.00315 0.00315 0.00670 D92 3.13151 0.00011 0.00000 0.00224 0.00225 3.13376 D93 -3.13481 0.00009 0.00000 0.00218 0.00218 -3.13263 D94 -0.00685 0.00004 0.00000 0.00128 0.00128 -0.00557 D95 1.84846 0.00018 0.00000 0.03022 0.03025 1.87871 D96 -1.28247 -0.00034 0.00000 -0.01126 -0.01115 -1.29362 D97 -0.13151 0.00056 0.00000 0.01220 0.01222 -0.11930 D98 3.02074 0.00004 0.00000 -0.02928 -0.02918 2.99156 D99 -2.82058 -0.00012 0.00000 0.08716 0.08688 -2.73370 D100 0.33167 -0.00064 0.00000 0.04568 0.04548 0.37716 D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 -1.83859 0.00126 0.00000 -0.02722 -0.02708 -1.86567 D103 1.79691 0.00035 0.00000 0.05273 0.05243 1.84933 D104 1.83859 -0.00126 0.00000 0.02722 0.02708 1.86567 D105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D106 -2.64769 -0.00091 0.00000 0.07995 0.07951 -2.56818 D107 -1.79691 -0.00035 0.00000 -0.05273 -0.05243 -1.84933 D108 2.64769 0.00091 0.00000 -0.07995 -0.07951 2.56818 D109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D110 0.21702 -0.00108 0.00000 -0.01956 -0.01962 0.19740 D111 -2.93398 -0.00063 0.00000 0.01701 0.01700 -2.91698 D112 2.93398 0.00063 0.00000 -0.01701 -0.01700 2.91698 D113 -0.21702 0.00108 0.00000 0.01956 0.01962 -0.19740 D114 -1.84846 -0.00018 0.00000 -0.03022 -0.03025 -1.87871 D115 0.13151 -0.00056 0.00000 -0.01220 -0.01222 0.11930 D116 2.82058 0.00012 0.00000 -0.08716 -0.08688 2.73370 D117 1.28247 0.00034 0.00000 0.01126 0.01115 1.29362 D118 -3.02074 -0.00004 0.00000 0.02928 0.02918 -2.99156 D119 -0.33167 0.00064 0.00000 -0.04568 -0.04548 -0.37716 Item Value Threshold Converged? Maximum Force 0.004609 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.197955 0.001800 NO RMS Displacement 0.045711 0.001200 NO Predicted change in Energy= 1.939426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007230 -0.028569 -0.011729 2 6 0 0.011502 -0.020103 1.459271 3 6 0 1.197358 0.014276 2.214667 4 6 0 1.150349 0.043205 3.605737 5 6 0 -0.077425 0.027819 4.271742 6 6 0 -1.263448 -0.021873 3.535889 7 6 0 -1.216816 -0.049504 2.144557 8 1 0 -2.143455 -0.080814 1.574677 9 1 0 -2.223062 -0.036932 4.045321 10 1 0 -0.109202 0.047356 5.357619 11 1 0 2.076675 0.067305 4.172825 12 1 0 2.159754 -0.004282 1.714083 13 6 0 1.031928 0.528458 -0.802724 14 6 0 1.012327 0.486832 -2.188822 15 6 0 -0.033836 -0.115779 -2.915708 16 1 0 -1.022612 -0.044650 -2.470301 17 6 0 -0.071129 -0.195585 -4.384099 18 6 0 1.092883 -0.207595 -5.173396 19 6 0 1.006569 -0.262137 -6.561811 20 6 0 -0.239517 -0.316411 -7.190742 21 6 0 -1.404235 -0.320860 -6.420020 22 6 0 -1.318292 -0.265005 -5.031411 23 1 0 -2.228435 -0.261283 -4.434728 24 1 0 -2.377845 -0.365641 -6.900317 25 1 0 -0.301975 -0.362030 -8.274503 26 1 0 1.916484 -0.272889 -7.155267 27 1 0 2.069052 -0.196903 -4.699990 28 6 0 -0.022898 -2.140007 -2.105095 29 6 0 1.323446 -2.564112 -2.548923 30 8 0 2.147062 -2.609378 -1.418074 31 6 0 1.355685 -2.495649 -0.269161 32 8 0 1.798135 -2.734492 0.823351 33 6 0 -0.003020 -2.097793 -0.699421 34 1 0 -0.839611 -2.320398 -0.051180 35 8 0 1.735058 -2.868447 -3.637200 36 1 0 -0.877279 -2.400392 -2.714920 37 1 0 1.906102 0.805400 -2.718948 38 1 0 1.940052 0.877499 -0.318128 39 1 0 -0.993796 0.016548 -0.432489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471031 0.000000 3 C 2.524892 1.406435 0.000000 4 C 3.794460 2.430698 1.392164 0.000000 5 C 4.284678 2.814284 2.420085 1.396864 0.000000 6 C 3.768323 2.436768 2.793295 2.415684 1.396638 7 C 2.479575 1.406857 2.416034 2.783363 2.414354 8 H 2.672986 2.158899 3.402890 3.871657 3.399183 9 H 4.629678 3.417779 3.879843 3.402874 2.158522 10 H 5.371146 3.900799 3.403871 2.157678 1.086517 11 H 4.669292 3.411151 2.147182 1.086393 2.156732 12 H 2.759054 2.163369 1.084958 2.144646 3.398179 13 C 1.409241 2.541419 3.065355 4.436668 5.218382 14 C 2.452671 3.816703 4.432636 5.813155 6.567887 15 C 2.905579 4.376261 5.277642 6.629994 7.189017 16 H 2.665598 4.063439 5.184657 6.453504 6.808361 17 C 4.376261 5.846589 6.722858 8.086192 8.658726 18 C 5.277642 6.722858 7.392133 8.782903 9.520277 19 C 6.629994 8.086192 8.782903 10.173148 10.891510 20 C 7.189017 8.658726 9.520277 10.891510 11.468797 21 C 6.568399 8.011118 9.024325 10.352499 10.779415 22 C 5.197126 6.630030 7.675425 8.988298 9.390110 23 H 4.961378 6.309890 7.485082 8.726853 8.972906 24 H 7.297592 8.701213 9.798436 11.090197 11.413223 25 H 8.275279 9.744821 10.602466 11.975539 12.554309 26 H 7.398316 8.826275 9.401876 10.792871 11.603561 27 H 5.124377 6.496250 6.972584 8.359830 9.227667 28 C 2.973426 4.147275 4.978987 6.225474 6.735466 29 C 3.820833 4.925323 5.418097 6.686397 7.429806 30 O 3.635555 4.420868 4.580644 5.767868 6.654108 31 C 2.823311 3.304941 3.534712 4.637108 5.389016 32 O 3.350630 3.311248 3.138857 3.984583 4.799947 33 C 2.180531 2.996158 3.793897 4.944544 5.407053 34 H 2.443598 2.880488 3.838490 4.787441 4.978223 35 O 4.918775 6.087506 6.545500 7.828137 8.615383 36 H 3.703396 4.886674 5.868183 7.073411 7.439719 37 H 3.410316 4.661382 5.046658 6.415118 7.308130 38 H 2.156535 2.772029 2.777013 4.088569 5.085183 39 H 1.086796 2.142597 3.436364 4.572235 4.792666 6 7 8 9 10 6 C 0.000000 7 C 1.392387 0.000000 8 H 2.150405 1.088303 0.000000 9 H 1.086557 2.150718 2.472315 0.000000 10 H 2.157725 3.399994 4.297123 2.489505 0.000000 11 H 3.401479 3.869703 4.958005 4.302890 2.486401 12 H 3.877834 3.404200 4.306147 4.964353 4.292572 13 C 4.939147 3.751981 4.013266 5.866700 6.283587 14 C 6.181444 4.902542 4.944200 7.043196 7.641972 15 C 6.568399 5.197126 4.961378 7.297592 8.275279 16 H 6.011060 4.618946 4.197552 6.625290 7.881568 17 C 8.011118 6.630030 6.309890 8.701213 9.744821 18 C 9.024325 7.675425 7.485082 9.798436 10.602466 19 C 10.352499 8.988298 8.726853 11.090197 11.975539 20 C 10.779415 9.390110 8.972906 11.413223 12.554309 21 C 9.961392 8.570925 8.032387 10.501164 11.854344 22 C 8.570925 7.179921 6.659971 9.124565 10.463815 23 H 8.032387 6.659971 6.012715 8.483018 10.023795 24 H 10.501164 9.124565 8.483018 10.951666 12.472943 25 H 11.854344 10.463815 10.023795 12.472943 13.639630 26 H 11.156871 9.816017 9.629741 11.943394 12.679837 27 H 8.886275 7.593845 7.558448 9.743114 10.293685 28 C 6.151923 4.884178 4.719932 6.862307 7.777153 29 C 7.083780 5.899572 5.932137 7.902430 8.449003 30 O 6.547404 5.528198 5.810226 7.454135 7.619644 31 C 5.240021 4.292717 4.634128 6.121067 6.346134 32 O 4.908101 4.247903 4.810679 5.816179 5.651213 33 C 4.882209 3.709043 3.717686 5.629236 6.426560 34 H 4.281345 3.181274 3.059273 4.889730 5.949358 35 O 8.279325 7.077339 7.069471 9.094246 9.633793 36 H 6.699185 5.408926 5.038282 7.286832 8.470378 37 H 7.060695 5.842701 5.968207 7.969620 8.358649 38 H 5.091634 4.109741 4.601751 6.099786 6.091198 39 H 3.977714 2.587521 2.315148 4.643784 5.857372 11 12 13 14 15 11 H 0.000000 12 H 2.461186 0.000000 13 C 5.104924 2.808936 0.000000 14 C 6.463698 4.097615 1.386862 0.000000 15 C 7.398316 5.124377 2.452671 1.409241 0.000000 16 H 7.331388 5.257201 2.707472 2.121953 1.086796 17 C 8.826275 6.496250 3.816703 2.541419 1.471031 18 C 9.401876 6.972584 4.432636 3.065355 2.524892 19 C 10.792871 8.359830 5.813155 4.436668 3.794460 20 C 11.603561 9.227667 6.567887 5.218382 4.284678 21 C 11.156871 8.886275 6.181444 4.939147 3.768323 22 C 9.816017 7.593845 4.902542 3.751981 2.479575 23 H 9.629741 7.558448 4.944200 4.013266 2.672986 24 H 11.943394 9.743114 7.043196 5.866700 4.629678 25 H 12.679837 10.293685 7.641972 6.283587 5.371146 26 H 11.334331 8.876751 6.463698 5.104924 4.669292 27 H 8.876751 6.417606 4.097615 2.808936 2.759054 28 C 6.978017 4.889930 3.151117 2.824710 2.180531 29 C 7.257658 5.042357 3.563451 3.087835 2.823311 30 O 6.199010 4.073953 3.386472 3.386472 3.635555 31 C 5.178783 3.284310 3.087835 3.563451 3.820833 32 O 4.375686 2.894516 3.725324 4.479689 4.918775 33 C 5.722898 3.858158 2.824710 3.151117 2.973426 34 H 5.661101 4.180519 3.490481 3.984938 3.703396 35 O 8.350559 6.084410 4.479689 3.725324 3.350630 36 H 7.890273 5.880560 3.984938 3.490481 2.443598 37 H 6.933283 4.513501 2.124333 1.086900 2.156535 38 H 4.565495 2.226138 1.086900 2.124333 3.410316 39 H 5.535276 3.814850 2.121953 2.707472 2.665598 16 17 18 19 20 16 H 0.000000 17 C 2.142597 0.000000 18 C 3.436364 1.406435 0.000000 19 C 4.572235 2.430698 1.392164 0.000000 20 C 4.792666 2.814284 2.420085 1.396864 0.000000 21 C 3.977714 2.436768 2.793295 2.415684 1.396638 22 C 2.587521 1.406857 2.416034 2.783363 2.414354 23 H 2.315148 2.158899 3.402890 3.871657 3.399183 24 H 4.643784 3.417779 3.879843 3.402874 2.158522 25 H 5.857372 3.900799 3.403871 2.157678 1.086517 26 H 5.535276 3.411151 2.147182 1.086393 2.156732 27 H 3.814850 2.163369 1.084958 2.144646 3.398179 28 C 2.350176 2.996158 3.793897 4.944544 5.407053 29 C 3.443525 3.304941 3.534712 4.637108 5.389016 30 O 4.210920 4.420868 4.580644 5.767868 6.654108 31 C 4.063091 4.925323 5.418097 6.686397 7.429806 32 O 5.102942 6.087506 6.545500 7.828137 8.615383 33 C 2.896719 4.147275 4.978987 6.225474 6.735466 34 H 3.326359 4.886674 5.868183 7.073411 7.439719 35 O 4.115851 3.311248 3.138857 3.984583 4.799947 36 H 2.372864 2.880488 3.838490 4.787441 4.978223 37 H 3.059703 2.772029 2.777013 4.088569 5.085183 38 H 3.776187 4.661382 5.046658 6.415118 7.308130 39 H 2.038935 4.063439 5.184657 6.453504 6.808361 21 22 23 24 25 21 C 0.000000 22 C 1.392387 0.000000 23 H 2.150405 1.088303 0.000000 24 H 1.086557 2.150718 2.472315 0.000000 25 H 2.157725 3.399994 4.297123 2.489505 0.000000 26 H 3.401479 3.869703 4.958005 4.302890 2.486401 27 H 3.877834 3.404200 4.306147 4.964353 4.292572 28 C 4.882209 3.709043 3.717686 5.629236 6.426560 29 C 5.240021 4.292717 4.634128 6.121067 6.346134 30 O 6.547404 5.528198 5.810226 7.454135 7.619644 31 C 7.083780 5.899572 5.932137 7.902430 8.449003 32 O 8.279325 7.077339 7.069471 9.094246 9.633793 33 C 6.151923 4.884178 4.719932 6.862307 7.777153 34 H 6.699185 5.408926 5.038282 7.286832 8.470378 35 O 4.908101 4.247903 4.810679 5.816179 5.651213 36 H 4.281345 3.181274 3.059273 4.889730 5.949358 37 H 5.091634 4.109741 4.601751 6.099786 6.091198 38 H 7.060695 5.842701 5.968207 7.969620 8.358649 39 H 6.011060 4.618946 4.197552 6.625290 7.881568 26 27 28 29 30 26 H 0.000000 27 H 2.461186 0.000000 28 C 5.722898 3.858158 0.000000 29 C 5.178783 3.284310 1.479693 0.000000 30 O 6.199010 4.073953 2.324013 1.399719 0.000000 31 C 7.257658 5.042357 2.323279 2.281018 1.399719 32 O 8.350559 6.084410 3.499339 3.409779 2.271869 33 C 6.978017 4.889930 1.406449 2.323279 2.324013 34 H 7.890273 5.880560 2.217686 3.313146 3.297291 35 O 4.375686 2.894516 2.443027 1.202660 2.271869 36 H 5.661101 4.180519 1.081505 2.213042 3.297291 37 H 4.565495 2.226138 3.573973 3.423742 3.662109 38 H 6.933283 4.513501 4.018926 4.147449 3.662109 39 H 7.331388 5.257201 2.896719 4.063091 4.210920 31 32 33 34 35 31 C 0.000000 32 O 1.202660 0.000000 33 C 1.479693 2.443027 0.000000 34 H 2.213042 2.809624 1.081505 0.000000 35 O 3.409779 4.463008 3.499339 4.448463 0.000000 36 H 3.313146 4.448463 2.217686 2.665207 2.809624 37 H 4.147449 5.009029 4.018926 4.942321 3.790725 38 H 3.423742 3.790725 3.573973 4.245508 5.009029 39 H 3.443525 4.115851 2.350176 2.372864 5.102942 36 37 38 39 36 H 0.000000 37 H 4.245508 0.000000 38 H 4.942321 2.402141 0.000000 39 H 3.326359 3.776187 3.059703 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 -0.829464 0.204481 1.452790 2 6 0 -0.814982 0.167917 2.923294 3 6 0 -0.013611 1.027386 3.696066 4 6 0 -0.050255 0.970230 5.086574 5 6 0 -0.877197 0.049514 5.734398 6 6 0 -1.667352 -0.821225 4.980696 7 6 0 -1.631913 -0.763441 3.589960 8 1 0 -2.254645 -1.438731 3.006357 9 1 0 -2.311616 -1.542592 5.475833 10 1 0 -0.900205 0.006365 6.819815 11 1 0 0.577452 1.640415 5.667165 12 1 0 0.657033 1.727347 3.208803 13 6 0 -0.536410 1.354895 0.693431 14 6 0 -0.536410 1.354895 -0.693431 15 6 0 -0.829464 0.204481 -1.452790 16 1 0 -1.557041 -0.476688 -1.019468 17 6 0 -0.814982 0.167917 -2.923294 18 6 0 -0.013611 1.027386 -3.696066 19 6 0 -0.050255 0.970230 -5.086574 20 6 0 -0.877197 0.049514 -5.734398 21 6 0 -1.667352 -0.821225 -4.980696 22 6 0 -1.631913 -0.763441 -3.589960 23 1 0 -2.254645 -1.438731 -3.006357 24 1 0 -2.311616 -1.542592 -5.475833 25 1 0 -0.900205 0.006365 -6.819815 26 1 0 0.577452 1.640415 -5.667165 27 1 0 0.657033 1.727347 -3.208803 28 6 0 0.654450 -1.206499 -0.703224 29 6 0 1.884201 -0.509372 -1.140509 30 8 0 2.498158 0.021202 0.000000 31 6 0 1.884201 -0.509372 1.140509 32 8 0 2.375282 -0.387062 2.231504 33 6 0 0.654450 -1.206499 0.703224 34 1 0 0.247007 -1.985939 1.332603 35 8 0 2.375282 -0.387062 -2.231504 36 1 0 0.247007 -1.985939 -1.332603 37 1 0 -0.157671 2.238191 -1.201071 38 1 0 -0.157671 2.238191 1.201071 39 1 0 -1.557041 -0.476688 1.019468 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6302086 0.1408983 0.1272100 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 1797.4216419522 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-13362/246442/Gau-14370.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 0.004634 Ang= 0.53 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) = -997.375553857 A.U. after 13 cycles NFock= 13 Conv=0.70D-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 -0.003501569 0.001215559 -0.000088029 2 6 0.000609644 -0.000348332 0.000757902 3 6 -0.000125289 -0.000465783 0.000001972 4 6 0.000011578 0.000037822 0.000109489 5 6 0.000022488 -0.000046012 0.000007442 6 6 0.000097761 0.000012833 -0.000040532 7 6 0.000138027 0.000337984 0.000100157 8 1 0.000021248 -0.000031549 -0.000005604 9 1 -0.000009491 -0.000009712 0.000025801 10 1 -0.000004249 0.000013782 -0.000003323 11 1 -0.000017811 -0.000023520 0.000013791 12 1 0.000045669 -0.000075376 0.000077556 13 6 0.003082817 -0.000183929 -0.003536807 14 6 0.003181660 0.000025981 0.003452964 15 6 -0.003498715 0.001221621 0.000113830 16 1 -0.000533365 -0.000246507 0.000258019 17 6 0.000588284 -0.000393693 -0.000752558 18 6 -0.000124900 -0.000464955 0.000029517 19 6 0.000008449 0.000031175 -0.000111845 20 6 0.000022308 -0.000046395 -0.000005301 21 6 0.000098856 0.000015158 0.000036911 22 6 0.000134855 0.000331249 -0.000124113 23 1 0.000021424 -0.000031174 0.000006884 24 1 -0.000010208 -0.000011234 -0.000024894 25 1 -0.000004165 0.000013960 0.000002609 26 1 -0.000018174 -0.000024290 -0.000011846 27 1 0.000043523 -0.000079932 -0.000074153 28 6 0.000512327 0.001044885 -0.004395360 29 6 0.000022150 -0.004302620 0.000783816 30 8 0.000743866 0.001941554 -0.000068826 31 6 0.000003648 -0.004341913 -0.000524577 32 8 0.000041651 0.002110235 -0.000333343 33 6 0.000635409 0.001306272 0.004308522 34 1 -0.000572154 -0.000648058 -0.000368907 35 8 0.000049262 0.002126397 0.000204827 36 1 -0.000560953 -0.000624272 0.000423139 37 1 -0.000311521 0.000429071 -0.000270837 38 1 -0.000304109 0.000444811 0.000253300 39 1 -0.000540232 -0.000261090 -0.000227593 ------------------------------------------------------------------- Cartesian Forces: Max 0.004395360 RMS 0.001208670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002783050 RMS 0.000477270 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 --- -0.02257 0.00918 0.01187 0.01198 0.01208 Eigenvalues --- 0.01327 0.01617 0.01673 0.01676 0.01915 Eigenvalues --- 0.02011 0.02065 0.02079 0.02081 0.02097 Eigenvalues --- 0.02103 0.02130 0.02132 0.02135 0.02138 Eigenvalues --- 0.02141 0.02149 0.02150 0.02164 0.02164 Eigenvalues --- 0.02168 0.02168 0.02183 0.02315 0.03197 Eigenvalues --- 0.03669 0.03812 0.04301 0.04817 0.05199 Eigenvalues --- 0.05862 0.06389 0.07113 0.07490 0.07865 Eigenvalues --- 0.08014 0.09474 0.11514 0.12157 0.12192 Eigenvalues --- 0.15308 0.15878 0.15907 0.15994 0.15995 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.17516 0.20406 Eigenvalues --- 0.21999 0.21999 0.22000 0.22000 0.23088 Eigenvalues --- 0.23465 0.23467 0.24990 0.24993 0.25000 Eigenvalues --- 0.25003 0.32475 0.34003 0.35016 0.35016 Eigenvalues --- 0.35163 0.35163 0.35209 0.35209 0.35218 Eigenvalues --- 0.35218 0.35235 0.35235 0.35271 0.35276 Eigenvalues --- 0.35440 0.35441 0.35883 0.35885 0.36018 Eigenvalues --- 0.36063 0.39092 0.41012 0.41231 0.41233 Eigenvalues --- 0.41776 0.41777 0.43350 0.44442 0.44992 Eigenvalues --- 0.44992 0.45291 0.45412 0.45433 0.46354 Eigenvalues --- 0.46354 0.46534 0.46975 0.46975 1.03311 Eigenvalues --- 1.03325 Eigenvectors required to have negative eigenvalues: R3 R22 D119 D100 D108 1 -0.53021 -0.53021 -0.18172 0.18172 -0.16536 D106 D11 D50 D53 D12 1 0.16536 -0.15933 0.15933 0.14104 -0.14104 RFO step: Lambda0=2.085314022D-05 Lambda=-9.10976440D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02613385 RMS(Int)= 0.00050138 Iteration 2 RMS(Cart)= 0.00049219 RMS(Int)= 0.00019410 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00019410 ClnCor: largest displacement from symmetrization is 1.61D-08 for atom 35. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77984 0.00104 0.00000 0.00148 0.00148 2.78132 R2 2.66308 0.00278 0.00000 0.00139 0.00140 2.66448 R3 4.12061 0.00054 0.00000 0.04228 0.04228 4.16288 R4 2.05375 0.00057 0.00000 0.00136 0.00136 2.05511 R5 2.65778 0.00011 0.00000 0.00047 0.00047 2.65825 R6 2.65857 -0.00008 0.00000 0.00003 0.00003 2.65861 R7 2.63081 0.00009 0.00000 0.00008 0.00008 2.63089 R8 2.05027 0.00001 0.00000 0.00006 0.00006 2.05034 R9 2.63969 -0.00012 0.00000 -0.00011 -0.00011 2.63958 R10 2.05299 -0.00001 0.00000 -0.00002 -0.00002 2.05297 R11 2.63926 -0.00007 0.00000 -0.00012 -0.00012 2.63914 R12 2.05322 0.00000 0.00000 -0.00001 -0.00001 2.05321 R13 2.63123 0.00002 0.00000 0.00000 0.00000 2.63123 R14 2.05330 0.00002 0.00000 0.00006 0.00006 2.05335 R15 2.05660 -0.00001 0.00000 -0.00006 -0.00006 2.05653 R16 2.62079 -0.00220 0.00000 -0.00035 -0.00033 2.62045 R17 2.05394 0.00000 0.00000 0.00006 0.00006 2.05400 R18 2.66308 0.00278 0.00000 0.00139 0.00140 2.66448 R19 2.05394 0.00000 0.00000 0.00006 0.00006 2.05400 R20 2.05375 0.00057 0.00000 0.00136 0.00136 2.05511 R21 2.77984 0.00104 0.00000 0.00148 0.00148 2.78132 R22 4.12061 0.00054 0.00000 0.04228 0.04228 4.16288 R23 2.65778 0.00011 0.00000 0.00047 0.00047 2.65825 R24 2.65857 -0.00008 0.00000 0.00003 0.00003 2.65861 R25 2.63081 0.00009 0.00000 0.00008 0.00008 2.63089 R26 2.05027 0.00001 0.00000 0.00006 0.00006 2.05034 R27 2.63969 -0.00012 0.00000 -0.00011 -0.00011 2.63958 R28 2.05299 -0.00001 0.00000 -0.00002 -0.00002 2.05297 R29 2.63926 -0.00007 0.00000 -0.00012 -0.00012 2.63914 R30 2.05322 0.00000 0.00000 -0.00001 -0.00001 2.05321 R31 2.63123 0.00002 0.00000 0.00000 0.00000 2.63123 R32 2.05330 0.00002 0.00000 0.00006 0.00006 2.05335 R33 2.05660 -0.00001 0.00000 -0.00006 -0.00006 2.05653 R34 2.79621 0.00042 0.00000 0.00123 0.00123 2.79745 R35 2.65780 0.00255 0.00000 0.00043 0.00042 2.65823 R36 2.04375 0.00036 0.00000 0.00082 0.00082 2.04457 R37 2.64509 0.00028 0.00000 -0.00033 -0.00034 2.64475 R38 2.27270 -0.00071 0.00000 -0.00061 -0.00061 2.27209 R39 2.64509 0.00028 0.00000 -0.00033 -0.00034 2.64475 R40 2.27270 -0.00071 0.00000 -0.00061 -0.00061 2.27209 R41 2.79621 0.00042 0.00000 0.00123 0.00123 2.79745 R42 2.04375 0.00036 0.00000 0.00082 0.00082 2.04457 A1 2.16144 -0.00025 0.00000 -0.00205 -0.00216 2.15927 A2 1.89742 -0.00048 0.00000 -0.00746 -0.00755 1.88987 A3 1.97098 0.00019 0.00000 0.00608 0.00605 1.97702 A4 1.77367 -0.00010 0.00000 -0.00913 -0.00916 1.76452 A5 2.02197 0.00029 0.00000 0.00650 0.00644 2.02841 A6 1.48365 0.00035 0.00000 -0.00007 0.00001 1.48366 A7 2.14085 0.00008 0.00000 0.00034 0.00034 2.14119 A8 2.07652 0.00012 0.00000 0.00044 0.00044 2.07695 A9 2.06582 -0.00020 0.00000 -0.00080 -0.00081 2.06501 A10 2.10449 0.00011 0.00000 0.00048 0.00048 2.10496 A11 2.09404 0.00003 0.00000 0.00014 0.00014 2.09417 A12 2.08441 -0.00015 0.00000 -0.00065 -0.00065 2.08376 A13 2.10118 -0.00002 0.00000 -0.00005 -0.00005 2.10113 A14 2.08662 0.00003 0.00000 0.00014 0.00014 2.08676 A15 2.09533 -0.00001 0.00000 -0.00011 -0.00011 2.09522 A16 2.08931 -0.00006 0.00000 -0.00027 -0.00027 2.08904 A17 2.09672 0.00003 0.00000 0.00015 0.00015 2.09687 A18 2.09713 0.00003 0.00000 0.00012 0.00012 2.09725 A19 2.09294 0.00007 0.00000 0.00028 0.00028 2.09322 A20 2.09839 -0.00005 0.00000 -0.00025 -0.00025 2.09814 A21 2.09185 -0.00002 0.00000 -0.00003 -0.00003 2.09182 A22 2.11246 0.00009 0.00000 0.00029 0.00029 2.11275 A23 2.08166 -0.00006 0.00000 -0.00028 -0.00028 2.08138 A24 2.08898 -0.00003 0.00000 -0.00001 -0.00001 2.08897 A25 2.13986 -0.00004 0.00000 0.00229 0.00222 2.14208 A26 2.07626 -0.00021 0.00000 -0.00161 -0.00162 2.07464 A27 2.05675 0.00028 0.00000 0.00103 0.00103 2.05778 A28 2.13986 -0.00004 0.00000 0.00229 0.00222 2.14208 A29 2.05675 0.00028 0.00000 0.00103 0.00103 2.05778 A30 2.07626 -0.00021 0.00000 -0.00161 -0.00162 2.07464 A31 2.02197 0.00029 0.00000 0.00650 0.00644 2.02841 A32 2.16144 -0.00025 0.00000 -0.00205 -0.00216 2.15927 A33 1.77367 -0.00010 0.00000 -0.00913 -0.00916 1.76452 A34 1.97098 0.00019 0.00000 0.00608 0.00605 1.97702 A35 1.48365 0.00035 0.00000 -0.00007 0.00001 1.48366 A36 1.89742 -0.00048 0.00000 -0.00746 -0.00755 1.88987 A37 2.14085 0.00008 0.00000 0.00034 0.00034 2.14119 A38 2.07652 0.00012 0.00000 0.00044 0.00044 2.07695 A39 2.06582 -0.00020 0.00000 -0.00080 -0.00081 2.06501 A40 2.10449 0.00011 0.00000 0.00048 0.00048 2.10496 A41 2.09404 0.00003 0.00000 0.00014 0.00014 2.09417 A42 2.08441 -0.00015 0.00000 -0.00065 -0.00065 2.08376 A43 2.10118 -0.00002 0.00000 -0.00005 -0.00005 2.10113 A44 2.08662 0.00003 0.00000 0.00014 0.00014 2.08676 A45 2.09533 -0.00001 0.00000 -0.00011 -0.00011 2.09522 A46 2.08931 -0.00006 0.00000 -0.00027 -0.00027 2.08904 A47 2.09672 0.00003 0.00000 0.00015 0.00015 2.09687 A48 2.09713 0.00003 0.00000 0.00012 0.00012 2.09725 A49 2.09294 0.00007 0.00000 0.00028 0.00028 2.09322 A50 2.09839 -0.00005 0.00000 -0.00025 -0.00025 2.09814 A51 2.09185 -0.00002 0.00000 -0.00003 -0.00003 2.09182 A52 2.11246 0.00009 0.00000 0.00029 0.00029 2.11275 A53 2.08166 -0.00006 0.00000 -0.00028 -0.00028 2.08138 A54 2.08898 -0.00003 0.00000 -0.00001 -0.00001 2.08897 A55 1.73061 0.00006 0.00000 -0.00493 -0.00501 1.72559 A56 1.92171 -0.00029 0.00000 -0.00234 -0.00235 1.91936 A57 1.58072 0.00037 0.00000 0.00210 0.00214 1.58286 A58 1.87080 -0.00039 0.00000 -0.00177 -0.00163 1.86917 A59 2.07221 0.00047 0.00000 0.00513 0.00505 2.07726 A60 2.19192 -0.00012 0.00000 -0.00037 -0.00044 2.19148 A61 1.87793 0.00023 0.00000 -0.00001 -0.00082 1.87711 A62 2.28545 -0.00035 0.00000 -0.00003 -0.00135 2.28410 A63 2.11941 0.00016 0.00000 0.00238 0.00106 2.12047 A64 1.90481 0.00016 0.00000 -0.00505 -0.00455 1.90026 A65 2.11941 0.00016 0.00000 0.00238 0.00106 2.12047 A66 1.87793 0.00023 0.00000 -0.00001 -0.00082 1.87711 A67 2.28545 -0.00035 0.00000 -0.00003 -0.00135 2.28410 A68 1.92171 -0.00029 0.00000 -0.00234 -0.00235 1.91936 A69 1.73061 0.00006 0.00000 -0.00493 -0.00501 1.72559 A70 1.58072 0.00037 0.00000 0.00210 0.00214 1.58286 A71 1.87080 -0.00039 0.00000 -0.00177 -0.00163 1.86917 A72 2.19192 -0.00012 0.00000 -0.00037 -0.00044 2.19148 A73 2.07221 0.00047 0.00000 0.00513 0.00505 2.07726 D1 -0.47503 0.00007 0.00000 -0.00900 -0.00901 -0.48404 D2 2.66829 0.00015 0.00000 -0.00121 -0.00121 2.66708 D3 1.60014 -0.00073 0.00000 -0.03064 -0.03063 1.56951 D4 -1.53972 -0.00064 0.00000 -0.02285 -0.02284 -1.56256 D5 -3.06872 -0.00047 0.00000 -0.03181 -0.03182 -3.10054 D6 0.07461 -0.00039 0.00000 -0.02402 -0.02403 0.05058 D7 3.12272 -0.00041 0.00000 -0.01015 -0.01012 3.11260 D8 0.13842 -0.00072 0.00000 -0.02308 -0.02307 0.11535 D9 0.99060 0.00051 0.00000 0.00988 0.00992 1.00052 D10 -1.99369 0.00021 0.00000 -0.00305 -0.00304 -1.99673 D11 -0.58112 0.00011 0.00000 0.01304 0.01309 -0.56803 D12 2.71777 -0.00020 0.00000 0.00011 0.00014 2.71791 D13 3.12974 0.00036 0.00000 0.00796 0.00788 3.13762 D14 -1.19527 -0.00014 0.00000 0.00297 0.00303 -1.19224 D15 0.88589 0.00041 0.00000 0.00809 0.00807 0.89395 D16 -0.84848 -0.00029 0.00000 -0.00472 -0.00473 -0.85321 D17 1.10970 -0.00079 0.00000 -0.00971 -0.00958 1.10012 D18 -3.09233 -0.00024 0.00000 -0.00459 -0.00455 -3.09687 D19 1.16557 0.00007 0.00000 0.00190 0.00184 1.16741 D20 3.12375 -0.00043 0.00000 -0.00310 -0.00301 3.12074 D21 -1.07828 0.00012 0.00000 0.00202 0.00202 -1.07625 D22 3.12306 0.00005 0.00000 0.00384 0.00383 3.12690 D23 -0.04270 0.00001 0.00000 0.00220 0.00220 -0.04050 D24 -0.02025 -0.00003 0.00000 -0.00391 -0.00391 -0.02416 D25 3.09717 -0.00007 0.00000 -0.00554 -0.00554 3.09163 D26 -3.12400 -0.00004 0.00000 -0.00321 -0.00321 -3.12721 D27 0.00312 -0.00003 0.00000 -0.00319 -0.00319 -0.00007 D28 0.01925 0.00003 0.00000 0.00425 0.00424 0.02349 D29 -3.13682 0.00004 0.00000 0.00426 0.00426 -3.13256 D30 0.00884 0.00001 0.00000 0.00136 0.00136 0.01020 D31 3.13920 -0.00001 0.00000 0.00012 0.00012 3.13932 D32 -3.10871 0.00005 0.00000 0.00297 0.00297 -3.10574 D33 0.02164 0.00002 0.00000 0.00173 0.00173 0.02337 D34 0.00413 0.00001 0.00000 0.00098 0.00098 0.00511 D35 3.13823 0.00000 0.00000 -0.00047 -0.00047 3.13776 D36 -3.12616 0.00003 0.00000 0.00222 0.00222 -3.12394 D37 0.00793 0.00002 0.00000 0.00078 0.00078 0.00871 D38 -0.00520 0.00000 0.00000 -0.00066 -0.00066 -0.00586 D39 3.13866 -0.00002 0.00000 -0.00180 -0.00180 3.13686 D40 -3.13929 0.00001 0.00000 0.00079 0.00079 -3.13851 D41 0.00457 -0.00001 0.00000 -0.00036 -0.00036 0.00421 D42 -0.00670 -0.00002 0.00000 -0.00201 -0.00201 -0.00871 D43 -3.13376 -0.00003 0.00000 -0.00202 -0.00203 -3.13579 D44 3.13263 0.00000 0.00000 -0.00087 -0.00087 3.13176 D45 0.00557 -0.00001 0.00000 -0.00088 -0.00088 0.00468 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -2.98596 -0.00026 0.00000 -0.01256 -0.01261 -2.99856 D48 2.98596 0.00026 0.00000 0.01256 0.01261 2.99856 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.58112 -0.00011 0.00000 -0.01304 -0.01309 0.56803 D51 -3.12272 0.00041 0.00000 0.01015 0.01012 -3.11260 D52 -0.99060 -0.00051 0.00000 -0.00988 -0.00992 -1.00052 D53 -2.71777 0.00020 0.00000 -0.00011 -0.00014 -2.71791 D54 -0.13842 0.00072 0.00000 0.02308 0.02307 -0.11535 D55 1.99369 -0.00021 0.00000 0.00305 0.00304 1.99673 D56 0.47503 -0.00007 0.00000 0.00900 0.00901 0.48404 D57 -2.66829 -0.00015 0.00000 0.00121 0.00121 -2.66708 D58 3.06872 0.00047 0.00000 0.03181 0.03182 3.10054 D59 -0.07461 0.00039 0.00000 0.02402 0.02403 -0.05058 D60 -1.60014 0.00073 0.00000 0.03064 0.03063 -1.56951 D61 1.53972 0.00064 0.00000 0.02285 0.02284 1.56256 D62 -1.10970 0.00079 0.00000 0.00971 0.00958 -1.10012 D63 0.84848 0.00029 0.00000 0.00472 0.00473 0.85321 D64 3.09233 0.00024 0.00000 0.00459 0.00455 3.09687 D65 -3.12375 0.00043 0.00000 0.00310 0.00301 -3.12074 D66 -1.16557 -0.00007 0.00000 -0.00190 -0.00184 -1.16741 D67 1.07828 -0.00012 0.00000 -0.00202 -0.00202 1.07625 D68 1.19527 0.00014 0.00000 -0.00297 -0.00303 1.19224 D69 -3.12974 -0.00036 0.00000 -0.00796 -0.00788 -3.13762 D70 -0.88589 -0.00041 0.00000 -0.00809 -0.00807 -0.89395 D71 -3.12306 -0.00005 0.00000 -0.00384 -0.00383 -3.12690 D72 0.04270 -0.00001 0.00000 -0.00220 -0.00220 0.04050 D73 0.02025 0.00003 0.00000 0.00391 0.00391 0.02416 D74 -3.09717 0.00007 0.00000 0.00554 0.00554 -3.09163 D75 3.12400 0.00004 0.00000 0.00321 0.00321 3.12721 D76 -0.00312 0.00003 0.00000 0.00319 0.00319 0.00007 D77 -0.01925 -0.00003 0.00000 -0.00425 -0.00424 -0.02349 D78 3.13682 -0.00004 0.00000 -0.00426 -0.00426 3.13256 D79 -0.00884 -0.00001 0.00000 -0.00136 -0.00136 -0.01020 D80 -3.13920 0.00001 0.00000 -0.00012 -0.00012 -3.13932 D81 3.10871 -0.00005 0.00000 -0.00297 -0.00297 3.10574 D82 -0.02164 -0.00002 0.00000 -0.00173 -0.00173 -0.02337 D83 -0.00413 -0.00001 0.00000 -0.00098 -0.00098 -0.00511 D84 -3.13823 0.00000 0.00000 0.00047 0.00047 -3.13776 D85 3.12616 -0.00003 0.00000 -0.00222 -0.00222 3.12394 D86 -0.00793 -0.00002 0.00000 -0.00078 -0.00078 -0.00871 D87 0.00520 0.00000 0.00000 0.00066 0.00066 0.00586 D88 -3.13866 0.00002 0.00000 0.00180 0.00180 -3.13686 D89 3.13929 -0.00001 0.00000 -0.00079 -0.00079 3.13851 D90 -0.00457 0.00001 0.00000 0.00036 0.00036 -0.00421 D91 0.00670 0.00002 0.00000 0.00201 0.00201 0.00871 D92 3.13376 0.00003 0.00000 0.00202 0.00203 3.13579 D93 -3.13263 0.00000 0.00000 0.00087 0.00087 -3.13176 D94 -0.00557 0.00001 0.00000 0.00088 0.00088 -0.00468 D95 1.87871 -0.00088 0.00000 -0.02797 -0.02794 1.85076 D96 -1.29362 0.00066 0.00000 0.06249 0.06248 -1.23115 D97 -0.11930 -0.00046 0.00000 -0.02281 -0.02281 -0.14211 D98 2.99156 0.00108 0.00000 0.06764 0.06760 3.05917 D99 -2.73370 -0.00032 0.00000 -0.02721 -0.02723 -2.76093 D100 0.37716 0.00122 0.00000 0.06325 0.06319 0.44035 D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 -1.86567 0.00025 0.00000 0.00752 0.00754 -1.85813 D103 1.84933 0.00019 0.00000 0.00066 0.00067 1.85000 D104 1.86567 -0.00025 0.00000 -0.00752 -0.00754 1.85813 D105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D106 -2.56818 -0.00006 0.00000 -0.00686 -0.00687 -2.57505 D107 -1.84933 -0.00019 0.00000 -0.00066 -0.00067 -1.85000 D108 2.56818 0.00006 0.00000 0.00686 0.00687 2.57505 D109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D110 0.19740 0.00081 0.00000 0.03747 0.03752 0.23493 D111 -2.91698 -0.00054 0.00000 -0.04256 -0.04261 -2.95959 D112 2.91698 0.00054 0.00000 0.04256 0.04261 2.95959 D113 -0.19740 -0.00081 0.00000 -0.03747 -0.03752 -0.23493 D114 -1.87871 0.00088 0.00000 0.02797 0.02794 -1.85076 D115 0.11930 0.00046 0.00000 0.02281 0.02281 0.14211 D116 2.73370 0.00032 0.00000 0.02721 0.02723 2.76093 D117 1.29362 -0.00066 0.00000 -0.06249 -0.06248 1.23115 D118 -2.99156 -0.00108 0.00000 -0.06764 -0.06760 -3.05917 D119 -0.37716 -0.00122 0.00000 -0.06325 -0.06319 -0.44035 Item Value Threshold Converged? Maximum Force 0.002783 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.145251 0.001800 NO RMS Displacement 0.026157 0.001200 NO Predicted change in Energy=-4.669503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012608 -0.015999 -0.008877 2 6 0 0.003000 -0.015266 1.462853 3 6 0 1.194964 -0.008366 2.209806 4 6 0 1.159275 0.009659 3.601438 5 6 0 -0.063340 0.008876 4.276921 6 6 0 -1.255419 -0.016320 3.549781 7 6 0 -1.220032 -0.033422 2.157951 8 1 0 -2.151409 -0.047549 1.595217 9 1 0 -2.211194 -0.021574 4.066633 10 1 0 -0.086536 0.019382 5.363135 11 1 0 2.090170 0.012598 4.161491 12 1 0 2.153280 -0.041353 1.702115 13 6 0 1.014085 0.535091 -0.802759 14 6 0 0.994487 0.493470 -2.188681 15 6 0 -0.053757 -0.103385 -2.918748 16 1 0 -1.044428 -0.042161 -2.474320 17 6 0 -0.079733 -0.190965 -4.387723 18 6 0 1.090647 -0.229903 -5.167120 19 6 0 1.015641 -0.295372 -6.555762 20 6 0 -0.225568 -0.335642 -7.195171 21 6 0 -1.396607 -0.316156 -6.434442 22 6 0 -1.321899 -0.249753 -5.045649 23 1 0 -2.236993 -0.229303 -4.456994 24 1 0 -2.366597 -0.351599 -6.922840 25 1 0 -0.279450 -0.390304 -8.278969 26 1 0 1.930339 -0.326829 -7.141057 27 1 0 2.062950 -0.233184 -4.685641 28 6 0 -0.025592 -2.150231 -2.104862 29 6 0 1.328396 -2.553177 -2.547325 30 8 0 2.157538 -2.555567 -1.419838 31 6 0 1.360578 -2.484833 -0.271552 32 8 0 1.822276 -2.657629 0.825075 33 6 0 -0.005711 -2.108011 -0.698964 34 1 0 -0.840705 -2.338370 -0.050646 35 8 0 1.759076 -2.791846 -3.644214 36 1 0 -0.878373 -2.418363 -2.714343 37 1 0 1.885264 0.818548 -2.719962 38 1 0 1.919240 0.890702 -0.317316 39 1 0 -1.015491 0.019291 -0.428012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471813 0.000000 3 C 2.526033 1.406686 0.000000 4 C 3.795832 2.431283 1.392206 0.000000 5 C 4.286170 2.814953 2.420039 1.396805 0.000000 6 C 3.769433 2.436983 2.792843 2.415386 1.396574 7 C 2.480588 1.406875 2.415683 2.783274 2.414490 8 H 2.673682 2.158713 3.402568 3.871540 3.399228 9 H 4.630722 3.417948 3.879420 3.402564 2.158339 10 H 5.372637 3.901463 3.403894 2.157710 1.086513 11 H 4.670595 3.411700 2.147302 1.086385 2.156604 12 H 2.760291 2.163707 1.084991 2.144313 3.397874 13 C 1.409982 2.541296 3.066531 4.437805 5.219281 14 C 2.454658 3.817795 4.431560 5.812634 6.569462 15 C 2.911474 4.382855 5.279243 6.633028 7.196551 16 H 2.672779 4.074207 5.192019 6.463268 6.822345 17 C 4.382855 5.853799 6.722023 8.087156 8.666964 18 C 5.279243 6.722023 7.380989 8.772099 9.517280 19 C 6.633028 8.087156 8.772099 10.162795 10.890537 20 C 7.196551 8.666964 9.517280 10.890537 11.478410 21 C 6.579775 8.026002 9.029619 10.361351 10.798914 22 C 5.209411 6.646123 7.683391 8.999758 9.410695 23 H 4.977865 6.333086 7.501558 8.748147 9.003487 24 H 7.311414 8.720548 9.808555 11.105076 11.439824 25 H 8.282858 9.753129 10.598782 11.973887 12.564092 26 H 7.398626 8.822641 9.385140 10.775388 11.595589 27 H 5.121253 6.488055 6.953498 8.339741 9.214511 28 C 2.991366 4.157822 4.969276 6.215376 6.737234 29 C 3.831356 4.927392 5.396681 6.663634 7.421009 30 O 3.626259 4.405119 4.537521 5.726267 6.630364 31 C 2.837214 3.309069 3.509624 4.611190 5.379102 32 O 3.322723 3.270873 3.054439 3.906686 4.751951 33 C 2.202903 3.008839 3.782998 4.933070 5.407769 34 H 2.465947 2.898159 3.831776 4.780259 4.984144 35 O 4.905086 6.072506 6.506576 7.791513 8.597070 36 H 3.720276 4.899047 5.861234 7.066569 7.445371 37 H 3.412972 4.661986 5.046080 6.414162 7.308146 38 H 2.156219 2.767988 2.778353 4.087838 5.080871 39 H 1.087517 2.147997 3.441651 4.578883 4.800322 6 7 8 9 10 6 C 0.000000 7 C 1.392385 0.000000 8 H 2.150371 1.088270 0.000000 9 H 1.086586 2.150724 2.472276 0.000000 10 H 2.157734 3.400119 4.297137 2.489331 0.000000 11 H 3.401175 3.869590 4.957859 4.302545 2.486371 12 H 3.877335 3.403980 4.306020 4.963866 4.292264 13 C 4.939566 3.752371 4.013740 5.867136 6.284551 14 C 6.184813 4.906619 4.950479 7.047738 7.643513 15 C 6.579775 5.209411 4.977865 7.311414 8.282858 16 H 6.027851 4.635606 4.217412 6.644233 7.896015 17 C 8.026002 6.646123 6.333086 8.720548 9.753129 18 C 9.029619 7.683391 7.501558 9.808555 10.598782 19 C 10.361351 8.999758 8.748147 11.105076 11.973887 20 C 10.798914 9.410695 9.003487 11.439824 12.564092 21 C 9.989722 8.598857 8.069529 10.536741 11.874835 22 C 8.598857 7.207567 6.695527 9.158417 10.485292 23 H 8.069529 6.695527 6.055544 8.526197 10.055906 24 H 10.536741 9.158417 8.526197 10.995526 12.501259 25 H 11.874835 10.485292 10.055906 12.501259 13.649617 26 H 11.159727 9.822549 9.646821 11.952314 12.670536 27 H 8.881485 7.592932 7.566006 9.742453 10.279201 28 C 6.167742 4.907050 4.757200 6.884431 7.777012 29 C 7.091294 5.914666 5.962203 7.917206 8.437741 30 O 6.541649 5.528993 5.826468 7.457098 7.594403 31 C 5.247817 4.309460 4.664679 6.135556 6.333635 32 O 4.885975 4.233044 4.816203 5.807355 5.603922 33 C 4.897834 3.733692 3.756699 5.650513 6.425059 34 H 4.304297 3.214743 3.110413 4.919123 5.952881 35 O 8.279148 7.081603 7.090465 9.104648 9.614657 36 H 6.719467 5.435432 5.080717 7.314551 8.474389 37 H 7.061910 5.844891 5.972070 7.971490 8.358416 38 H 5.084839 4.103167 4.594374 6.091941 6.086860 39 H 3.985181 2.594575 2.321256 4.651152 5.865180 11 12 13 14 15 11 H 0.000000 12 H 2.460777 0.000000 13 C 5.106343 2.811485 0.000000 14 C 6.461923 4.094769 1.386685 0.000000 15 C 7.398626 5.121253 2.454658 1.409982 0.000000 16 H 7.339121 5.260033 2.713818 2.127360 1.087517 17 C 8.822641 6.488055 3.817795 2.541296 1.471813 18 C 9.385140 6.953498 4.431560 3.066531 2.526033 19 C 10.775388 8.339741 5.812634 4.437805 3.795832 20 C 11.595589 9.214511 6.569462 5.219281 4.286170 21 C 11.159727 8.881485 6.184813 4.939566 3.769433 22 C 9.822549 7.592932 4.906619 3.752371 2.480588 23 H 9.646821 7.566006 4.950479 4.013740 2.673682 24 H 11.952314 9.742453 7.047738 5.867136 4.630722 25 H 12.670536 10.279201 7.643513 6.284551 5.372637 26 H 11.308774 8.850588 6.461923 5.106343 4.670595 27 H 8.850588 6.391274 4.094769 2.811485 2.760291 28 C 6.958553 4.867024 3.160277 2.834915 2.202903 29 C 7.222999 5.004741 3.560856 3.085803 2.837214 30 O 6.144204 4.008476 3.352676 3.352676 3.626259 31 C 5.140169 3.239496 3.085803 3.560856 3.831356 32 O 4.281770 2.779148 3.673755 4.438173 4.905086 33 C 5.702081 3.833731 2.834915 3.160277 2.991366 34 H 5.644393 4.160817 3.501813 3.994801 3.720276 35 O 8.300817 6.025267 4.438173 3.673755 3.322723 36 H 7.873939 5.860563 3.994801 3.501813 2.465947 37 H 6.931518 4.512874 2.124845 1.086932 2.156219 38 H 4.567275 2.236427 1.086932 2.124845 3.412972 39 H 5.541544 3.818668 2.127360 2.713818 2.672779 16 17 18 19 20 16 H 0.000000 17 C 2.147997 0.000000 18 C 3.441651 1.406686 0.000000 19 C 4.578883 2.431283 1.392206 0.000000 20 C 4.800322 2.814953 2.420039 1.396805 0.000000 21 C 3.985181 2.436983 2.792843 2.415386 1.396574 22 C 2.594575 1.406875 2.415683 2.783274 2.414490 23 H 2.321256 2.158713 3.402568 3.871540 3.399228 24 H 4.651152 3.417948 3.879420 3.402564 2.158339 25 H 5.865180 3.901463 3.403894 2.157710 1.086513 26 H 5.541544 3.411700 2.147302 1.086385 2.156604 27 H 3.818668 2.163707 1.084991 2.144313 3.397874 28 C 2.370334 3.008839 3.782998 4.933070 5.407769 29 C 3.455549 3.309069 3.509624 4.611190 5.379102 30 O 4.204965 4.405119 4.537521 5.726267 6.630364 31 C 4.074664 4.927392 5.396681 6.663634 7.421009 32 O 5.093591 6.072506 6.506576 7.791513 8.597070 33 C 2.915228 4.157822 4.969276 6.215376 6.737234 34 H 3.344887 4.899047 5.861234 7.066569 7.445371 35 O 4.097444 3.270873 3.054439 3.906686 4.751951 36 H 2.394059 2.898159 3.831776 4.780259 4.984144 37 H 3.063373 2.767988 2.778353 4.087838 5.080871 38 H 3.782357 4.661986 5.046080 6.414162 7.308146 39 H 2.047435 4.074207 5.192019 6.463268 6.822345 21 22 23 24 25 21 C 0.000000 22 C 1.392385 0.000000 23 H 2.150371 1.088270 0.000000 24 H 1.086586 2.150724 2.472276 0.000000 25 H 2.157734 3.400119 4.297137 2.489331 0.000000 26 H 3.401175 3.869590 4.957859 4.302545 2.486371 27 H 3.877335 3.403980 4.306020 4.963866 4.292264 28 C 4.897834 3.733692 3.756699 5.650513 6.425059 29 C 5.247817 4.309460 4.664679 6.135556 6.333635 30 O 6.541649 5.528993 5.826468 7.457098 7.594403 31 C 7.091294 5.914666 5.962203 7.917206 8.437741 32 O 8.279148 7.081603 7.090465 9.104648 9.614657 33 C 6.167742 4.907050 4.757200 6.884431 7.777012 34 H 6.719467 5.435432 5.080717 7.314551 8.474389 35 O 4.885975 4.233044 4.816203 5.807355 5.603922 36 H 4.304297 3.214743 3.110413 4.919123 5.952881 37 H 5.084839 4.103167 4.594374 6.091941 6.086860 38 H 7.061910 5.844891 5.972070 7.971490 8.358416 39 H 6.027851 4.635606 4.217412 6.644233 7.896015 26 27 28 29 30 26 H 0.000000 27 H 2.460777 0.000000 28 C 5.702081 3.833731 0.000000 29 C 5.140169 3.239496 1.480345 0.000000 30 O 6.144204 4.008476 2.323707 1.399539 0.000000 31 C 7.222999 5.004741 2.322596 2.277026 1.399539 32 O 8.300817 6.025267 3.500943 3.409972 2.272102 33 C 6.958553 4.867024 1.406672 2.322596 2.323707 34 H 7.873939 5.860563 2.218020 3.314294 3.303229 35 O 4.281770 2.779148 2.442604 1.202337 2.272102 36 H 5.644393 4.160817 1.081941 2.217182 3.303229 37 H 4.567275 2.236427 3.583765 3.421760 3.626170 38 H 6.931518 4.512874 4.028023 4.145159 3.626170 39 H 7.339121 5.260033 2.915228 4.074664 4.204965 31 32 33 34 35 31 C 0.000000 32 O 1.202337 0.000000 33 C 1.480345 2.442604 0.000000 34 H 2.217182 2.821397 1.081941 0.000000 35 O 3.409972 4.471750 3.500943 4.458501 0.000000 36 H 3.314294 4.458501 2.218020 2.665165 2.821397 37 H 4.145159 4.965386 4.028023 4.951998 3.728956 38 H 3.421760 3.728956 3.583765 4.256209 4.965386 39 H 3.455549 4.097444 2.370334 2.394059 5.093591 36 37 38 39 36 H 0.000000 37 H 4.256209 0.000000 38 H 4.951998 2.403970 0.000000 39 H 3.344887 3.782357 3.063373 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 -0.843611 0.210809 1.455737 2 6 0 -0.816432 0.176521 2.926899 3 6 0 0.026863 1.003890 3.690495 4 6 0 0.004723 0.947871 5.081397 5 6 0 -0.848363 0.058716 5.739205 6 6 0 -1.678532 -0.782232 4.994861 7 6 0 -1.657262 -0.725771 3.603784 8 1 0 -2.309759 -1.379062 3.027772 9 1 0 -2.342262 -1.480245 5.497763 10 1 0 -0.859833 0.015790 6.824809 11 1 0 0.664790 1.593028 5.654387 12 1 0 0.719624 1.676500 3.195637 13 6 0 -0.520407 1.352011 0.693342 14 6 0 -0.520407 1.352011 -0.693342 15 6 0 -0.843611 0.210809 -1.455737 16 1 0 -1.579921 -0.462911 -1.023718 17 6 0 -0.816432 0.176521 -2.926899 18 6 0 0.026863 1.003890 -3.690495 19 6 0 0.004723 0.947871 -5.081397 20 6 0 -0.848363 0.058716 -5.739205 21 6 0 -1.678532 -0.782232 -4.994861 22 6 0 -1.657262 -0.725771 -3.603784 23 1 0 -2.309759 -1.379062 -3.027772 24 1 0 -2.342262 -1.480245 -5.497763 25 1 0 -0.859833 0.015790 -6.824809 26 1 0 0.664790 1.593028 -5.654387 27 1 0 0.719624 1.676500 -3.195637 28 6 0 0.637977 -1.235417 -0.703336 29 6 0 1.872757 -0.544504 -1.138513 30 8 0 2.471363 0.007011 0.000000 31 6 0 1.872757 -0.544504 1.138513 32 8 0 2.333081 -0.372713 2.235875 33 6 0 0.637977 -1.235417 0.703336 34 1 0 0.220568 -2.010283 1.332582 35 8 0 2.333081 -0.372713 -2.235875 36 1 0 0.220568 -2.010283 -1.332582 37 1 0 -0.129588 2.229487 -1.201985 38 1 0 -0.129588 2.229487 1.201985 39 1 0 -1.579921 -0.462911 1.023718 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6390548 0.1408046 0.1272242 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 1798.8666786927 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-13362/246442/Gau-14370.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000000 0.000000 0.007559 Ang= 0.87 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) = -997.375602415 A.U. after 13 cycles NFock= 13 Conv=0.41D-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 -0.001170133 0.001749595 0.000651121 2 6 0.000135806 -0.000626578 -0.000321311 3 6 0.000300746 0.000161093 -0.000156746 4 6 -0.000104087 0.000032931 0.000036370 5 6 0.000105675 -0.000067719 -0.000007361 6 6 -0.000090326 -0.000024766 -0.000080935 7 6 -0.000065960 0.000422092 0.000078426 8 1 -0.000025122 0.000020254 0.000012871 9 1 -0.000019522 -0.000002836 -0.000002317 10 1 -0.000015718 0.000035032 0.000011445 11 1 0.000004778 -0.000026756 -0.000038885 12 1 -0.000144326 0.000071145 0.000158240 13 6 0.000826999 -0.000283772 -0.001161439 14 6 0.000859722 -0.000214281 0.001152544 15 6 -0.001189545 0.001708371 -0.000721599 16 1 0.000106554 -0.000603985 0.000085425 17 6 0.000145360 -0.000606287 0.000354359 18 6 0.000304917 0.000169952 0.000138240 19 6 -0.000105100 0.000030778 -0.000035325 20 6 0.000105898 -0.000067245 0.000008423 21 6 -0.000087983 -0.000019789 0.000084795 22 6 -0.000068507 0.000416682 -0.000101714 23 1 -0.000025493 0.000019467 -0.000013348 24 1 -0.000019446 -0.000002675 0.000003033 25 1 -0.000016065 0.000034296 -0.000013077 26 1 0.000005897 -0.000024379 0.000040270 27 1 -0.000148799 0.000061646 -0.000158083 28 6 -0.000109538 -0.003094254 -0.001552950 29 6 0.001398351 0.006898017 -0.000792568 30 8 -0.000974445 -0.003915406 0.000131363 31 6 0.001414331 0.006931953 0.000337466 32 8 -0.000149961 -0.002977612 0.000182211 33 6 -0.000062996 -0.002995416 0.001738269 34 1 -0.000369060 0.000214766 -0.000287291 35 8 -0.000152522 -0.002983052 0.000001072 36 1 -0.000360978 0.000231929 0.000284200 37 1 -0.000175055 -0.000039012 -0.000212165 38 1 -0.000168959 -0.000026064 0.000218984 39 1 0.000104611 -0.000608112 -0.000052011 ------------------------------------------------------------------- Cartesian Forces: Max 0.006931953 RMS 0.001225600 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 0.001630036 RMS 0.000395242 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 1 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02083 0.00918 0.01185 0.01187 0.01198 Eigenvalues --- 0.01319 0.01665 0.01673 0.01762 0.02011 Eigenvalues --- 0.02034 0.02079 0.02080 0.02097 0.02098 Eigenvalues --- 0.02130 0.02130 0.02136 0.02136 0.02138 Eigenvalues --- 0.02146 0.02149 0.02155 0.02164 0.02164 Eigenvalues --- 0.02168 0.02169 0.02315 0.03198 0.03607 Eigenvalues --- 0.03670 0.04302 0.04399 0.04881 0.05200 Eigenvalues --- 0.05859 0.06390 0.07302 0.07492 0.07870 Eigenvalues --- 0.08036 0.09487 0.11515 0.12185 0.12196 Eigenvalues --- 0.15315 0.15884 0.15934 0.15994 0.15996 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.17526 0.20409 Eigenvalues --- 0.21999 0.22000 0.22000 0.22002 0.23082 Eigenvalues --- 0.23466 0.23467 0.24927 0.24981 0.24999 Eigenvalues --- 0.25022 0.32470 0.34026 0.35016 0.35016 Eigenvalues --- 0.35163 0.35163 0.35209 0.35209 0.35218 Eigenvalues --- 0.35218 0.35235 0.35235 0.35272 0.35276 Eigenvalues --- 0.35441 0.35445 0.35883 0.35885 0.36036 Eigenvalues --- 0.36063 0.39181 0.41015 0.41232 0.41233 Eigenvalues --- 0.41776 0.41777 0.43352 0.44432 0.44992 Eigenvalues --- 0.44992 0.45311 0.45412 0.45445 0.46354 Eigenvalues --- 0.46355 0.46584 0.46975 0.46976 1.03325 Eigenvalues --- 1.03348 Eigenvectors required to have negative eigenvalues: R3 R22 D108 D106 D11 1 -0.53737 -0.53737 -0.17267 0.17267 -0.15647 D50 D53 D12 D119 D100 1 0.15647 0.14394 -0.14394 -0.14111 0.14111 RFO step: Lambda0=4.926056452D-05 Lambda=-5.63551295D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01237162 RMS(Int)= 0.00012444 Iteration 2 RMS(Cart)= 0.00011769 RMS(Int)= 0.00006106 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006106 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 36. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78132 -0.00031 0.00000 0.00071 0.00071 2.78203 R2 2.66448 0.00056 0.00000 0.00391 0.00392 2.66840 R3 4.16288 0.00079 0.00000 -0.02640 -0.02641 4.13647 R4 2.05511 -0.00010 0.00000 0.00002 0.00002 2.05513 R5 2.65825 0.00008 0.00000 -0.00003 -0.00003 2.65822 R6 2.65861 0.00011 0.00000 -0.00002 -0.00002 2.65859 R7 2.63089 0.00001 0.00000 0.00010 0.00010 2.63099 R8 2.05034 -0.00020 0.00000 -0.00039 -0.00039 2.04995 R9 2.63958 -0.00001 0.00000 -0.00014 -0.00014 2.63944 R10 2.05297 -0.00002 0.00000 -0.00003 -0.00003 2.05294 R11 2.63914 0.00006 0.00000 0.00001 0.00001 2.63916 R12 2.05321 0.00001 0.00000 0.00002 0.00002 2.05323 R13 2.63123 -0.00009 0.00000 -0.00009 -0.00009 2.63114 R14 2.05335 0.00002 0.00000 0.00003 0.00003 2.05338 R15 2.05653 0.00001 0.00000 0.00004 0.00004 2.05657 R16 2.62045 -0.00061 0.00000 -0.00407 -0.00405 2.61640 R17 2.05400 -0.00005 0.00000 -0.00013 -0.00013 2.05387 R18 2.66448 0.00056 0.00000 0.00391 0.00392 2.66840 R19 2.05400 -0.00005 0.00000 -0.00013 -0.00013 2.05387 R20 2.05511 -0.00010 0.00000 0.00002 0.00002 2.05513 R21 2.78132 -0.00031 0.00000 0.00071 0.00071 2.78203 R22 4.16288 0.00079 0.00000 -0.02640 -0.02641 4.13647 R23 2.65825 0.00008 0.00000 -0.00003 -0.00003 2.65822 R24 2.65861 0.00011 0.00000 -0.00002 -0.00002 2.65859 R25 2.63089 0.00001 0.00000 0.00010 0.00010 2.63099 R26 2.05034 -0.00020 0.00000 -0.00039 -0.00039 2.04995 R27 2.63958 -0.00001 0.00000 -0.00014 -0.00014 2.63944 R28 2.05297 -0.00002 0.00000 -0.00003 -0.00003 2.05294 R29 2.63914 0.00006 0.00000 0.00001 0.00001 2.63916 R30 2.05321 0.00001 0.00000 0.00002 0.00002 2.05323 R31 2.63123 -0.00009 0.00000 -0.00009 -0.00009 2.63114 R32 2.05335 0.00002 0.00000 0.00003 0.00003 2.05338 R33 2.05653 0.00001 0.00000 0.00004 0.00004 2.05657 R34 2.79745 0.00026 0.00000 0.00067 0.00067 2.79812 R35 2.65823 0.00161 0.00000 0.00613 0.00613 2.66436 R36 2.04457 0.00007 0.00000 0.00018 0.00018 2.04475 R37 2.64475 0.00008 0.00000 0.00004 0.00003 2.64477 R38 2.27209 0.00054 0.00000 0.00023 0.00023 2.27232 R39 2.64475 0.00008 0.00000 0.00004 0.00003 2.64477 R40 2.27209 0.00054 0.00000 0.00023 0.00023 2.27232 R41 2.79745 0.00026 0.00000 0.00067 0.00067 2.79812 R42 2.04457 0.00007 0.00000 0.00018 0.00018 2.04475 A1 2.15927 -0.00010 0.00000 -0.00134 -0.00134 2.15793 A2 1.88987 0.00016 0.00000 0.00250 0.00250 1.89236 A3 1.97702 0.00001 0.00000 -0.00144 -0.00145 1.97557 A4 1.76452 -0.00014 0.00000 0.00173 0.00173 1.76625 A5 2.02841 0.00014 0.00000 -0.00148 -0.00150 2.02691 A6 1.48366 -0.00009 0.00000 0.00416 0.00416 1.48782 A7 2.14119 0.00013 0.00000 0.00043 0.00042 2.14161 A8 2.07695 -0.00015 0.00000 -0.00040 -0.00040 2.07655 A9 2.06501 0.00002 0.00000 0.00003 0.00002 2.06503 A10 2.10496 -0.00009 0.00000 -0.00014 -0.00014 2.10482 A11 2.09417 0.00012 0.00000 0.00052 0.00052 2.09469 A12 2.08376 -0.00003 0.00000 -0.00038 -0.00038 2.08339 A13 2.10113 0.00007 0.00000 0.00016 0.00016 2.10129 A14 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-0.00136 0.02201 D34 0.00511 -0.00003 0.00000 -0.00140 -0.00140 0.00371 D35 3.13776 0.00002 0.00000 0.00077 0.00077 3.13853 D36 -3.12394 -0.00003 0.00000 -0.00161 -0.00161 -3.12556 D37 0.00871 0.00002 0.00000 0.00056 0.00056 0.00926 D38 -0.00586 0.00003 0.00000 0.00105 0.00105 -0.00480 D39 3.13686 0.00005 0.00000 0.00191 0.00191 3.13877 D40 -3.13851 -0.00002 0.00000 -0.00112 -0.00112 -3.13962 D41 0.00421 -0.00001 0.00000 -0.00027 -0.00027 0.00395 D42 -0.00871 0.00004 0.00000 0.00222 0.00222 -0.00649 D43 -3.13579 0.00002 0.00000 0.00122 0.00122 -3.13457 D44 3.13176 0.00003 0.00000 0.00137 0.00137 3.13313 D45 0.00468 0.00001 0.00000 0.00037 0.00037 0.00505 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -2.99856 -0.00035 0.00000 -0.00535 -0.00536 -3.00393 D48 2.99856 0.00035 0.00000 0.00535 0.00536 3.00393 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.56803 -0.00058 0.00000 0.00381 0.00380 0.57183 D51 -3.11260 -0.00046 0.00000 -0.00556 -0.00556 -3.11816 D52 -1.00052 -0.00043 0.00000 -0.00146 -0.00147 -1.00199 D53 -2.71791 -0.00018 0.00000 0.00938 0.00937 -2.70853 D54 -0.11535 -0.00006 0.00000 0.00001 0.00001 -0.11534 D55 1.99673 -0.00003 0.00000 0.00411 0.00411 2.00083 D56 0.48404 -0.00010 0.00000 0.00522 0.00522 0.48925 D57 -2.66708 0.00008 0.00000 0.01237 0.01237 -2.65471 D58 3.10054 0.00005 0.00000 -0.00392 -0.00391 3.09662 D59 -0.05058 0.00023 0.00000 0.00323 0.00323 -0.04734 D60 -1.56951 0.00002 0.00000 0.00145 0.00145 -1.56806 D61 1.56256 0.00020 0.00000 0.00860 0.00860 1.57116 D62 -1.10012 0.00018 0.00000 0.00101 0.00099 -1.09913 D63 0.85321 0.00017 0.00000 0.00350 0.00351 0.85671 D64 3.09687 -0.00010 0.00000 0.00092 0.00090 3.09778 D65 -3.12074 0.00006 0.00000 0.00179 0.00178 -3.11896 D66 -1.16741 0.00005 0.00000 0.00428 0.00429 -1.16312 D67 1.07625 -0.00022 0.00000 0.00170 0.00169 1.07795 D68 1.19224 0.00007 0.00000 0.00185 0.00184 1.19408 D69 -3.13762 0.00006 0.00000 0.00434 0.00436 -3.13326 D70 -0.89395 -0.00021 0.00000 0.00176 0.00175 -0.89220 D71 -3.12690 0.00007 0.00000 0.00244 0.00244 -3.12446 D72 0.04050 0.00007 0.00000 0.00239 0.00240 0.04289 D73 0.02416 -0.00011 0.00000 -0.00466 -0.00466 0.01950 D74 -3.09163 -0.00011 0.00000 -0.00471 -0.00471 -3.09634 D75 3.12721 -0.00006 0.00000 -0.00181 -0.00181 3.12540 D76 0.00007 -0.00008 0.00000 -0.00280 -0.00280 -0.00273 D77 -0.02349 0.00011 0.00000 0.00503 0.00503 -0.01846 D78 3.13256 0.00009 0.00000 0.00403 0.00403 3.13659 D79 -0.01020 0.00004 0.00000 0.00151 0.00151 -0.00869 D80 -3.13932 0.00004 0.00000 0.00130 0.00130 -3.13801 D81 3.10574 0.00004 0.00000 0.00157 0.00157 3.10731 D82 -0.02337 0.00003 0.00000 0.00136 0.00136 -0.02201 D83 -0.00511 0.00003 0.00000 0.00140 0.00140 -0.00371 D84 -3.13776 -0.00002 0.00000 -0.00077 -0.00077 -3.13853 D85 3.12394 0.00003 0.00000 0.00161 0.00161 3.12556 D86 -0.00871 -0.00002 0.00000 -0.00056 -0.00056 -0.00926 D87 0.00586 -0.00003 0.00000 -0.00105 -0.00105 0.00480 D88 -3.13686 -0.00005 0.00000 -0.00191 -0.00191 -3.13877 D89 3.13851 0.00002 0.00000 0.00112 0.00112 3.13962 D90 -0.00421 0.00001 0.00000 0.00027 0.00027 -0.00395 D91 0.00871 -0.00004 0.00000 -0.00222 -0.00222 0.00649 D92 3.13579 -0.00002 0.00000 -0.00122 -0.00122 3.13457 D93 -3.13176 -0.00003 0.00000 -0.00137 -0.00137 -3.13313 D94 -0.00468 -0.00001 0.00000 -0.00037 -0.00037 -0.00505 D95 1.85076 0.00085 0.00000 0.01910 0.01909 1.86985 D96 -1.23115 -0.00163 0.00000 -0.03209 -0.03210 -1.26325 D97 -0.14211 0.00101 0.00000 0.01724 0.01722 -0.12489 D98 3.05917 -0.00148 0.00000 -0.03395 -0.03397 3.02520 D99 -2.76093 0.00119 0.00000 0.02980 0.02979 -2.73114 D100 0.44035 -0.00130 0.00000 -0.02138 -0.02139 0.41895 D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 -1.85813 -0.00026 0.00000 -0.00660 -0.00660 -1.86473 D103 1.85000 -0.00023 0.00000 0.00560 0.00559 1.85559 D104 1.85813 0.00026 0.00000 0.00660 0.00660 1.86473 D105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D106 -2.57505 0.00002 0.00000 0.01220 0.01219 -2.56286 D107 -1.85000 0.00023 0.00000 -0.00560 -0.00559 -1.85559 D108 2.57505 -0.00002 0.00000 -0.01220 -0.01219 2.56286 D109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D110 0.23493 -0.00155 0.00000 -0.02816 -0.02815 0.20678 D111 -2.95959 0.00069 0.00000 0.01731 0.01726 -2.94233 D112 2.95959 -0.00069 0.00000 -0.01731 -0.01726 2.94233 D113 -0.23493 0.00155 0.00000 0.02816 0.02815 -0.20678 D114 -1.85076 -0.00085 0.00000 -0.01910 -0.01909 -1.86985 D115 0.14211 -0.00101 0.00000 -0.01724 -0.01722 0.12489 D116 2.76093 -0.00119 0.00000 -0.02980 -0.02979 2.73114 D117 1.23115 0.00163 0.00000 0.03209 0.03210 1.26325 D118 -3.05917 0.00148 0.00000 0.03395 0.03397 -3.02520 D119 -0.44035 0.00130 0.00000 0.02138 0.02139 -0.41895 Item Value Threshold Converged? Maximum Force 0.001630 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.058334 0.001800 NO RMS Displacement 0.012362 0.001200 NO Predicted change in Energy=-2.603546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006663 -0.025798 -0.012882 2 6 0 0.003010 -0.020719 1.459264 3 6 0 1.191610 -0.009616 2.211479 4 6 0 1.149494 0.015351 3.602879 5 6 0 -0.076062 0.019288 4.272840 6 6 0 -1.264925 -0.006478 3.540460 7 6 0 -1.223168 -0.030107 2.148947 8 1 0 -2.152103 -0.043502 1.582133 9 1 0 -2.223086 -0.006297 4.052933 10 1 0 -0.104179 0.035930 5.358871 11 1 0 2.077885 0.020223 4.167025 12 1 0 2.152275 -0.044700 1.708838 13 6 0 1.021844 0.531405 -0.803832 14 6 0 1.002276 0.489849 -2.187609 15 6 0 -0.047692 -0.112932 -2.914332 16 1 0 -1.037130 -0.050534 -2.467300 17 6 0 -0.079617 -0.196193 -4.383815 18 6 0 1.087247 -0.231248 -5.168619 19 6 0 1.005819 -0.289768 -6.557265 20 6 0 -0.238178 -0.324994 -7.191364 21 6 0 -1.405853 -0.305765 -6.425464 22 6 0 -1.324782 -0.245902 -5.036776 23 1 0 -2.237322 -0.224478 -4.444163 24 1 0 -2.378110 -0.335517 -6.909751 25 1 0 -0.296980 -0.373516 -8.275208 26 1 0 1.917897 -0.319540 -7.146689 27 1 0 2.061759 -0.236928 -4.692119 28 6 0 -0.010528 -2.147116 -2.106791 29 6 0 1.342965 -2.553065 -2.549211 30 8 0 2.168342 -2.579851 -1.419261 31 6 0 1.375194 -2.484621 -0.270088 32 8 0 1.830015 -2.688498 0.824205 33 6 0 0.009399 -2.104798 -0.697651 34 1 0 -0.826198 -2.344705 -0.053431 35 8 0 1.766862 -2.822614 -3.641713 36 1 0 -0.863788 -2.424532 -2.711594 37 1 0 1.888294 0.822345 -2.722109 38 1 0 1.922327 0.894619 -0.315488 39 1 0 -1.008387 0.010506 -0.434721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472186 0.000000 3 C 2.526638 1.406670 0.000000 4 C 3.796330 2.431216 1.392261 0.000000 5 C 4.286521 2.814971 2.420131 1.396729 0.000000 6 C 3.769594 2.437056 2.792984 2.415324 1.396581 7 C 2.480606 1.406863 2.415674 2.783076 2.414376 8 H 2.673444 2.158734 3.402593 3.871360 3.399087 9 H 4.630741 3.418016 3.879576 3.402545 2.158408 10 H 5.372992 3.901491 3.404000 2.157690 1.086522 11 H 4.671090 3.411562 2.147216 1.086367 2.156545 12 H 2.761465 2.163840 1.084784 2.143961 3.397600 13 C 1.412057 2.542531 3.068163 4.438660 5.219220 14 C 2.452201 3.815612 4.431398 5.811762 6.566707 15 C 2.903048 4.374861 5.274512 6.627499 7.188444 16 H 2.662075 4.062103 5.182656 6.452344 6.808672 17 C 4.374861 5.846296 6.719280 8.083486 8.659337 18 C 5.274512 6.719280 7.384163 8.775185 9.516155 19 C 6.627499 8.083486 8.775185 10.165740 10.888395 20 C 7.188444 8.659337 9.516155 10.888395 11.470518 21 C 6.569424 8.014679 9.023929 10.353771 10.785532 22 C 5.198595 6.634174 7.676279 8.990769 9.396732 23 H 4.965034 6.317519 7.490080 8.734009 8.984242 24 H 7.299759 8.706850 9.800303 11.094254 11.422593 25 H 8.274734 9.745481 10.598062 11.972154 12.556138 26 H 7.394689 8.821480 9.391425 10.782199 11.597255 27 H 5.120372 6.490355 6.961932 8.348824 9.219893 28 C 2.980681 4.151927 4.966035 6.214680 6.737752 29 C 3.826427 4.927081 5.399649 6.669514 7.427720 30 O 3.637545 4.418566 4.554381 5.744129 6.647773 31 C 2.832224 3.308226 3.509633 4.615265 5.386455 32 O 3.341268 3.295192 3.083585 3.936361 4.781037 33 C 2.188928 2.999285 3.774977 4.928429 5.405999 34 H 2.459799 2.894260 3.828055 4.779313 4.986761 35 O 4.912839 6.081262 6.519488 7.805082 8.608886 36 H 3.711015 4.891391 5.856033 7.062500 7.441444 37 H 3.413227 4.663575 5.051516 6.418920 7.309781 38 H 2.158643 2.769722 2.781573 4.089496 5.080602 39 H 1.087528 2.147342 3.441332 4.578066 4.799003 6 7 8 9 10 6 C 0.000000 7 C 1.392340 0.000000 8 H 2.150233 1.088292 0.000000 9 H 1.086601 2.150713 2.472099 0.000000 10 H 2.157718 3.400016 4.296982 2.489382 0.000000 11 H 3.401128 3.869383 4.957674 4.302566 2.486393 12 H 3.877313 3.404045 4.306243 4.963874 4.291949 13 C 4.938776 3.751570 4.012143 5.865736 6.284292 14 C 6.180398 4.901905 4.944242 7.042264 7.640657 15 C 6.569424 5.198595 4.965034 7.299759 8.274734 16 H 6.012239 4.620039 4.200134 6.627359 7.882057 17 C 8.014679 6.634174 6.317519 8.706850 9.745481 18 C 9.023929 7.676279 7.490080 9.800303 10.598062 19 C 10.353771 8.990769 8.734009 11.094254 11.972154 20 C 10.785532 9.396732 8.984242 11.422593 12.556138 21 C 9.971413 8.580786 8.046570 10.514483 11.860930 22 C 8.580786 7.189681 6.673484 9.137131 10.470853 23 H 8.046570 6.673484 6.029615 8.499908 10.035815 24 H 10.514483 9.137131 8.499908 10.968722 12.483101 25 H 11.860930 10.470853 10.035815 12.483101 13.641588 26 H 11.155426 9.816258 9.635011 11.944765 12.672970 27 H 8.882303 7.591687 7.560443 9.741100 10.285336 28 C 6.168249 4.905459 4.756017 6.886271 7.778854 29 C 7.097203 5.918027 5.965016 7.924081 8.445998 30 O 6.558079 5.543973 5.840178 7.473469 7.612472 31 C 5.256586 4.315999 4.672431 6.146399 6.342467 32 O 4.914257 4.259566 4.840220 5.834939 5.632655 33 C 4.897799 3.731847 3.757453 5.652942 6.424724 34 H 4.309970 3.219537 3.119075 4.927644 5.956656 35 O 8.288906 7.090142 7.097205 9.113666 9.627179 36 H 6.715361 5.430219 5.075939 7.311250 8.471321 37 H 7.060418 5.842521 5.966658 7.968142 8.360062 38 H 5.083196 4.101548 4.591516 6.089269 6.086249 39 H 3.983486 2.592898 2.319203 4.649173 5.863782 11 12 13 14 15 11 H 0.000000 12 H 2.460169 0.000000 13 C 5.107440 2.814832 0.000000 14 C 6.462109 4.097626 1.384540 0.000000 15 C 7.394689 5.120372 2.452201 1.412057 0.000000 16 H 7.329570 5.254757 2.710195 2.128243 1.087528 17 C 8.821480 6.490355 3.815612 2.542531 1.472186 18 C 9.391425 6.961932 4.431398 3.068163 2.526638 19 C 10.782199 8.348824 5.811762 4.438660 3.796330 20 C 11.597255 9.219893 6.566707 5.219220 4.286521 21 C 11.155426 8.882303 6.180398 4.938776 3.769594 22 C 9.816258 7.591687 4.901905 3.751570 2.480606 23 H 9.635011 7.560443 4.944242 4.012143 2.673444 24 H 11.944765 9.741100 7.042264 5.865736 4.630741 25 H 12.672970 10.285336 7.640657 6.284292 5.372992 26 H 11.319945 8.862890 6.462109 5.107440 4.671090 27 H 8.862890 6.404483 4.097626 2.814832 2.761465 28 C 6.958419 4.863835 3.152455 2.825931 2.188928 29 C 7.229782 5.007780 3.558571 3.083205 2.832224 30 O 6.162399 4.026444 3.372406 3.372406 3.637545 31 C 5.143538 3.236234 3.083205 3.558571 3.826427 32 O 4.309646 2.806437 3.697488 4.456239 4.912839 33 C 5.697317 3.824541 2.825931 3.152455 2.980681 34 H 5.642591 4.155348 3.500053 3.991582 3.711015 35 O 8.315939 6.041005 4.456239 3.697488 3.341268 36 H 7.870557 5.856659 3.991582 3.500053 2.459799 37 H 6.938264 4.522692 2.124893 1.086863 2.158643 38 H 4.569649 2.243455 1.086863 2.124893 3.413227 39 H 5.540870 3.819382 2.128243 2.710195 2.662075 16 17 18 19 20 16 H 0.000000 17 C 2.147342 0.000000 18 C 3.441332 1.406670 0.000000 19 C 4.578066 2.431216 1.392261 0.000000 20 C 4.799003 2.814971 2.420131 1.396729 0.000000 21 C 3.983486 2.437056 2.792984 2.415324 1.396581 22 C 2.592898 1.406863 2.415674 2.783076 2.414376 23 H 2.319203 2.158734 3.402593 3.871360 3.399087 24 H 4.649173 3.418016 3.879576 3.402545 2.158408 25 H 5.863782 3.901491 3.404000 2.157690 1.086522 26 H 5.540870 3.411562 2.147216 1.086367 2.156545 27 H 3.819382 2.163840 1.084784 2.143961 3.397600 28 C 2.362103 2.999285 3.774977 4.928429 5.405999 29 C 3.454595 3.308226 3.509633 4.615265 5.386455 30 O 4.215552 4.418566 4.554381 5.744129 6.647773 31 C 4.070851 4.927081 5.399649 6.669514 7.427720 32 O 5.100331 6.081262 6.519488 7.805082 8.608886 33 C 2.906351 4.151927 4.966035 6.214680 6.737752 34 H 3.336836 4.891391 5.856033 7.062500 7.441444 35 O 4.114128 3.295192 3.083585 3.936361 4.781037 36 H 2.392821 2.894260 3.828055 4.779313 4.986761 37 H 3.063488 2.769722 2.781573 4.089496 5.080602 38 H 3.779152 4.663575 5.051516 6.418920 7.309781 39 H 2.033699 4.062103 5.182656 6.452344 6.808672 21 22 23 24 25 21 C 0.000000 22 C 1.392340 0.000000 23 H 2.150233 1.088292 0.000000 24 H 1.086601 2.150713 2.472099 0.000000 25 H 2.157718 3.400016 4.296982 2.489382 0.000000 26 H 3.401128 3.869383 4.957674 4.302566 2.486393 27 H 3.877313 3.404045 4.306243 4.963874 4.291949 28 C 4.897799 3.731847 3.757453 5.652942 6.424724 29 C 5.256586 4.315999 4.672431 6.146399 6.342467 30 O 6.558079 5.543973 5.840178 7.473469 7.612472 31 C 7.097203 5.918027 5.965016 7.924081 8.445998 32 O 8.288906 7.090142 7.097205 9.113666 9.627179 33 C 6.168249 4.905459 4.756017 6.886271 7.778854 34 H 6.715361 5.430219 5.075939 7.311250 8.471321 35 O 4.914257 4.259566 4.840220 5.834939 5.632655 36 H 4.309970 3.219537 3.119075 4.927644 5.956656 37 H 5.083196 4.101548 4.591516 6.089269 6.086249 38 H 7.060418 5.842521 5.966658 7.968142 8.360062 39 H 6.012239 4.620039 4.200134 6.627359 7.882057 26 27 28 29 30 26 H 0.000000 27 H 2.460169 0.000000 28 C 5.697317 3.824541 0.000000 29 C 5.143538 3.236234 1.480701 0.000000 30 O 6.162399 4.026444 2.325389 1.399554 0.000000 31 C 7.229782 5.007780 2.325429 2.280379 1.399554 32 O 8.315939 6.041005 3.503061 3.411085 2.271434 33 C 6.958419 4.863835 1.409916 2.325429 2.325389 34 H 7.870557 5.856659 2.218253 3.313247 3.299706 35 O 4.309646 2.806437 2.443644 1.202458 2.271434 36 H 5.642591 4.155348 1.082034 2.216449 3.299706 37 H 4.569649 2.243455 3.577966 3.423547 3.653871 38 H 6.938264 4.522692 4.024530 4.148699 3.653871 39 H 7.329570 5.254757 2.906351 4.070851 4.215552 31 32 33 34 35 31 C 0.000000 32 O 1.202458 0.000000 33 C 1.480701 2.443644 0.000000 34 H 2.216449 2.818494 1.082034 0.000000 35 O 3.411085 4.468378 3.503061 4.452878 0.000000 36 H 3.313247 4.452878 2.218253 2.659627 2.818494 37 H 4.148699 4.990567 4.024530 4.951820 3.761136 38 H 3.423547 3.761136 3.577966 4.256322 4.990567 39 H 3.454595 4.114128 2.362103 2.392821 5.100331 36 37 38 39 36 H 0.000000 37 H 4.256322 0.000000 38 H 4.951820 2.407946 0.000000 39 H 3.336836 3.779152 3.063488 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 -0.836356 0.206386 1.451524 2 6 0 -0.816317 0.171001 2.923148 3 6 0 0.018827 1.001662 3.692081 4 6 0 -0.012578 0.945869 5.082870 5 6 0 -0.868082 0.055165 5.735259 6 6 0 -1.692741 -0.786587 4.985707 7 6 0 -1.662543 -0.730107 3.594840 8 1 0 -2.311639 -1.383265 3.014807 9 1 0 -2.359656 -1.484634 5.484361 10 1 0 -0.887228 0.013006 6.820794 11 1 0 0.642174 1.592743 5.659973 12 1 0 0.712465 1.676702 3.202241 13 6 0 -0.520136 1.354184 0.692270 14 6 0 -0.520136 1.354184 -0.692270 15 6 0 -0.836356 0.206386 -1.451524 16 1 0 -1.570279 -0.468250 -1.016849 17 6 0 -0.816317 0.171001 -2.923148 18 6 0 0.018827 1.001662 -3.692081 19 6 0 -0.012578 0.945869 -5.082870 20 6 0 -0.868082 0.055165 -5.735259 21 6 0 -1.692741 -0.786587 -4.985707 22 6 0 -1.662543 -0.730107 -3.594840 23 1 0 -2.311639 -1.383265 -3.014807 24 1 0 -2.359656 -1.484634 -5.484361 25 1 0 -0.887228 0.013006 -6.820794 26 1 0 0.642174 1.592743 -5.659973 27 1 0 0.712465 1.676702 -3.202241 28 6 0 0.647439 -1.219236 -0.704958 29 6 0 1.881621 -0.526529 -1.140190 30 8 0 2.493077 0.007176 0.000000 31 6 0 1.881621 -0.526529 1.140190 32 8 0 2.358627 -0.379780 2.234189 33 6 0 0.647439 -1.219236 0.704958 34 1 0 0.239033 -2.002536 1.329813 35 8 0 2.358627 -0.379780 -2.234189 36 1 0 0.239033 -2.002536 -1.329813 37 1 0 -0.141005 2.234918 -1.203973 38 1 0 -0.141005 2.234918 1.203973 39 1 0 -1.570279 -0.468250 1.016849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6327873 0.1410613 0.1271179 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 1798.0014674056 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-13362/246442/Gau-14370.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001454 Ang= -0.17 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) = -997.375886762 A.U. after 12 cycles NFock= 12 Conv=0.40D-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 -0.001006783 0.000179423 0.000310398 2 6 0.000153412 0.000007862 -0.000011243 3 6 0.000058465 -0.000121402 -0.000133235 4 6 -0.000060296 -0.000000811 0.000041019 5 6 0.000044047 0.000025772 0.000022114 6 6 -0.000029282 0.000020144 -0.000014485 7 6 -0.000044976 0.000120027 -0.000007983 8 1 -0.000000503 -0.000024369 0.000010377 9 1 -0.000005245 0.000003200 -0.000006119 10 1 -0.000004093 -0.000012598 0.000002733 11 1 0.000011682 -0.000005094 -0.000019499 12 1 -0.000004095 -0.000013054 -0.000002733 13 6 0.000702703 0.000157180 -0.001005272 14 6 0.000730689 0.000216613 0.000973777 15 6 -0.001015302 0.000161332 -0.000292036 16 1 0.000087919 -0.000241332 -0.000061817 17 6 0.000153661 0.000008392 0.000006412 18 6 0.000062309 -0.000113240 0.000138573 19 6 -0.000061431 -0.000003219 -0.000039177 20 6 0.000043383 0.000024361 -0.000024856 21 6 -0.000028878 0.000021002 0.000014072 22 6 -0.000044835 0.000120328 0.000002035 23 1 -0.000000775 -0.000024948 -0.000008878 24 1 -0.000005073 0.000003566 0.000006062 25 1 -0.000004158 -0.000012736 -0.000001856 26 1 0.000012233 -0.000003925 0.000019432 27 1 -0.000004005 -0.000012863 0.000003626 28 6 0.000389865 -0.000238720 -0.001557653 29 6 0.000219939 0.000450082 0.000294175 30 8 -0.000279748 -0.000104520 0.000007095 31 6 0.000211158 0.000431435 -0.000326744 32 8 -0.000079276 -0.000223709 -0.000007994 33 6 0.000433917 -0.000145168 0.001557533 34 1 -0.000201481 -0.000016627 -0.000167681 35 8 -0.000078829 -0.000222759 0.000023638 36 1 -0.000196649 -0.000006366 0.000174001 37 1 -0.000128055 -0.000090012 -0.000229341 38 1 -0.000121448 -0.000075981 0.000237854 39 1 0.000089835 -0.000237263 0.000073676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001557653 RMS 0.000321550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001007549 RMS 0.000124717 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 1 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02163 0.00918 0.00933 0.01187 0.01198 Eigenvalues --- 0.01362 0.01673 0.01676 0.01771 0.02011 Eigenvalues --- 0.02033 0.02079 0.02079 0.02097 0.02098 Eigenvalues --- 0.02130 0.02130 0.02135 0.02136 0.02138 Eigenvalues --- 0.02149 0.02149 0.02164 0.02164 0.02168 Eigenvalues --- 0.02168 0.02195 0.02315 0.03198 0.03578 Eigenvalues --- 0.03668 0.04302 0.04371 0.04792 0.05200 Eigenvalues --- 0.05812 0.06389 0.07114 0.07486 0.07867 Eigenvalues --- 0.07957 0.09477 0.11513 0.12167 0.12191 Eigenvalues --- 0.15310 0.15825 0.15885 0.15994 0.15997 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.17522 0.20408 Eigenvalues --- 0.21999 0.22000 0.22000 0.22001 0.23088 Eigenvalues --- 0.23467 0.23467 0.24995 0.24997 0.25000 Eigenvalues --- 0.25082 0.32474 0.34029 0.35016 0.35016 Eigenvalues --- 0.35163 0.35163 0.35209 0.35209 0.35218 Eigenvalues --- 0.35218 0.35235 0.35235 0.35271 0.35276 Eigenvalues --- 0.35441 0.35446 0.35879 0.35885 0.36045 Eigenvalues --- 0.36063 0.38908 0.41017 0.41233 0.41233 Eigenvalues --- 0.41777 0.41777 0.43351 0.44441 0.44947 Eigenvalues --- 0.44992 0.44996 0.45412 0.45416 0.46354 Eigenvalues --- 0.46354 0.46510 0.46975 0.46976 1.03325 Eigenvalues --- 1.03348 Eigenvectors required to have negative eigenvalues: R3 R22 D108 D106 D50 1 -0.54166 -0.54166 -0.17200 0.17200 0.14899 D11 D12 D53 D119 D100 1 -0.14899 -0.13667 0.13667 -0.13592 0.13592 RFO step: Lambda0=1.834389835D-06 Lambda=-4.33834309D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00987403 RMS(Int)= 0.00002477 Iteration 2 RMS(Cart)= 0.00004027 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 ClnCor: largest displacement from symmetrization is 1.27D-08 for atom 35. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78203 -0.00012 0.00000 -0.00061 -0.00061 2.78141 R2 2.66840 0.00067 0.00000 0.00093 0.00093 2.66933 R3 4.13647 0.00001 0.00000 0.00576 0.00576 4.14224 R4 2.05513 -0.00012 0.00000 -0.00058 -0.00058 2.05455 R5 2.65822 -0.00005 0.00000 -0.00010 -0.00010 2.65812 R6 2.65859 0.00003 0.00000 0.00013 0.00013 2.65872 R7 2.63099 0.00003 0.00000 0.00006 0.00006 2.63105 R8 2.04995 0.00000 0.00000 -0.00006 -0.00006 2.04988 R9 2.63944 0.00000 0.00000 0.00002 0.00002 2.63946 R10 2.05294 0.00000 0.00000 0.00000 0.00000 2.05294 R11 2.63916 0.00005 0.00000 0.00012 0.00012 2.63928 R12 2.05323 0.00000 0.00000 0.00001 0.00001 2.05324 R13 2.63114 0.00000 0.00000 -0.00002 -0.00002 2.63113 R14 2.05338 0.00000 0.00000 0.00001 0.00001 2.05338 R15 2.05657 -0.00001 0.00000 -0.00002 -0.00002 2.05656 R16 2.61640 -0.00041 0.00000 -0.00049 -0.00049 2.61591 R17 2.05387 -0.00002 0.00000 -0.00008 -0.00008 2.05380 R18 2.66840 0.00067 0.00000 0.00093 0.00093 2.66933 R19 2.05387 -0.00002 0.00000 -0.00008 -0.00008 2.05380 R20 2.05513 -0.00012 0.00000 -0.00058 -0.00058 2.05455 R21 2.78203 -0.00012 0.00000 -0.00061 -0.00061 2.78141 R22 4.13647 0.00001 0.00000 0.00576 0.00576 4.14224 R23 2.65822 -0.00005 0.00000 -0.00010 -0.00010 2.65812 R24 2.65859 0.00003 0.00000 0.00013 0.00013 2.65872 R25 2.63099 0.00003 0.00000 0.00006 0.00006 2.63105 R26 2.04995 0.00000 0.00000 -0.00006 -0.00006 2.04988 R27 2.63944 0.00000 0.00000 0.00002 0.00002 2.63946 R28 2.05294 0.00000 0.00000 0.00000 0.00000 2.05294 R29 2.63916 0.00005 0.00000 0.00012 0.00012 2.63928 R30 2.05323 0.00000 0.00000 0.00001 0.00001 2.05324 R31 2.63114 0.00000 0.00000 -0.00002 -0.00002 2.63113 R32 2.05338 0.00000 0.00000 0.00001 0.00001 2.05338 R33 2.05657 -0.00001 0.00000 -0.00002 -0.00002 2.05656 R34 2.79812 -0.00014 0.00000 -0.00055 -0.00055 2.79756 R35 2.66436 0.00101 0.00000 0.00203 0.00203 2.66638 R36 2.04475 0.00006 0.00000 0.00012 0.00012 2.04487 R37 2.64477 -0.00012 0.00000 -0.00065 -0.00065 2.64412 R38 2.27232 0.00000 0.00000 0.00004 0.00004 2.27235 R39 2.64477 -0.00012 0.00000 -0.00065 -0.00065 2.64412 R40 2.27232 0.00000 0.00000 0.00004 0.00004 2.27235 R41 2.79812 -0.00014 0.00000 -0.00055 -0.00055 2.79756 R42 2.04475 0.00006 0.00000 0.00012 0.00012 2.04487 A1 2.15793 -0.00013 0.00000 -0.00146 -0.00146 2.15647 A2 1.89236 0.00007 0.00000 0.00039 0.00039 1.89275 A3 1.97557 0.00004 0.00000 0.00105 0.00105 1.97663 A4 1.76625 -0.00011 0.00000 -0.00320 -0.00320 1.76305 A5 2.02691 0.00011 0.00000 0.00249 0.00248 2.02940 A6 1.48782 0.00004 0.00000 -0.00032 -0.00032 1.48751 A7 2.14161 -0.00013 0.00000 -0.00051 -0.00051 2.14110 A8 2.07655 0.00007 0.00000 0.00023 0.00023 2.07677 A9 2.06503 0.00006 0.00000 0.00028 0.00028 2.06531 A10 2.10482 -0.00004 0.00000 -0.00028 -0.00028 2.10454 A11 2.09469 0.00002 0.00000 0.00015 0.00015 2.09485 A12 2.08339 0.00003 0.00000 0.00012 0.00012 2.08351 A13 2.10129 0.00002 0.00000 0.00017 0.00017 2.10146 A14 2.08657 -0.00003 0.00000 -0.00029 -0.00029 2.08628 A15 2.09526 0.00001 0.00000 0.00012 0.00012 2.09539 A16 2.08903 0.00000 0.00000 -0.00001 -0.00001 2.08903 A17 2.09693 0.00001 0.00000 0.00004 0.00004 2.09697 A18 2.09720 0.00000 0.00000 -0.00003 -0.00003 2.09717 A19 2.09310 -0.00001 0.00000 -0.00004 -0.00004 2.09306 A20 2.09823 0.00001 0.00000 0.00009 0.00009 2.09831 A21 2.09185 0.00000 0.00000 -0.00004 -0.00004 2.09181 A22 2.11293 -0.00003 0.00000 -0.00011 -0.00011 2.11281 A23 2.08140 0.00002 0.00000 0.00013 0.00013 2.08153 A24 2.08878 0.00000 0.00000 -0.00001 -0.00001 2.08877 A25 2.13850 0.00004 0.00000 0.00032 0.00031 2.13881 A26 2.07563 -0.00031 0.00000 -0.00229 -0.00229 2.07334 A27 2.06100 0.00027 0.00000 0.00234 0.00234 2.06334 A28 2.13850 0.00004 0.00000 0.00032 0.00031 2.13881 A29 2.06100 0.00027 0.00000 0.00234 0.00234 2.06334 A30 2.07563 -0.00031 0.00000 -0.00229 -0.00229 2.07334 A31 2.02691 0.00011 0.00000 0.00249 0.00248 2.02940 A32 2.15793 -0.00013 0.00000 -0.00146 -0.00146 2.15647 A33 1.76625 -0.00011 0.00000 -0.00320 -0.00320 1.76305 A34 1.97557 0.00004 0.00000 0.00105 0.00105 1.97663 A35 1.48782 0.00004 0.00000 -0.00032 -0.00032 1.48751 A36 1.89236 0.00007 0.00000 0.00039 0.00039 1.89275 A37 2.14161 -0.00013 0.00000 -0.00051 -0.00051 2.14110 A38 2.07655 0.00007 0.00000 0.00023 0.00023 2.07677 A39 2.06503 0.00006 0.00000 0.00028 0.00028 2.06531 A40 2.10482 -0.00004 0.00000 -0.00028 -0.00028 2.10454 A41 2.09469 0.00002 0.00000 0.00015 0.00015 2.09485 A42 2.08339 0.00003 0.00000 0.00012 0.00012 2.08351 A43 2.10129 0.00002 0.00000 0.00017 0.00017 2.10146 A44 2.08657 -0.00003 0.00000 -0.00029 -0.00029 2.08628 A45 2.09526 0.00001 0.00000 0.00012 0.00012 2.09539 A46 2.08903 0.00000 0.00000 -0.00001 -0.00001 2.08903 A47 2.09693 0.00001 0.00000 0.00004 0.00004 2.09697 A48 2.09720 0.00000 0.00000 -0.00003 -0.00003 2.09717 A49 2.09310 -0.00001 0.00000 -0.00004 -0.00004 2.09306 A50 2.09823 0.00001 0.00000 0.00009 0.00009 2.09831 A51 2.09185 0.00000 0.00000 -0.00004 -0.00004 2.09181 A52 2.11293 -0.00003 0.00000 -0.00011 -0.00011 2.11281 A53 2.08140 0.00002 0.00000 0.00013 0.00013 2.08153 A54 2.08878 0.00000 0.00000 -0.00001 -0.00001 2.08877 A55 1.73156 0.00010 0.00000 0.00065 0.00065 1.73221 A56 1.91885 -0.00006 0.00000 -0.00052 -0.00052 1.91833 A57 1.58946 0.00005 0.00000 0.00101 0.00101 1.59047 A58 1.86914 -0.00015 0.00000 -0.00036 -0.00036 1.86877 A59 2.07547 0.00016 0.00000 0.00184 0.00183 2.07731 A60 2.18644 -0.00005 0.00000 -0.00197 -0.00197 2.18447 A61 1.87873 0.00005 0.00000 0.00023 0.00023 1.87897 A62 2.28520 -0.00005 0.00000 -0.00017 -0.00018 2.28502 A63 2.11923 0.00001 0.00000 -0.00003 -0.00003 2.11919 A64 1.90436 0.00022 0.00000 0.00053 0.00053 1.90489 A65 2.11923 0.00001 0.00000 -0.00003 -0.00003 2.11919 A66 1.87873 0.00005 0.00000 0.00023 0.00023 1.87897 A67 2.28520 -0.00005 0.00000 -0.00017 -0.00018 2.28502 A68 1.91885 -0.00006 0.00000 -0.00052 -0.00052 1.91833 A69 1.73156 0.00010 0.00000 0.00065 0.00065 1.73221 A70 1.58946 0.00005 0.00000 0.00101 0.00101 1.59047 A71 1.86914 -0.00015 0.00000 -0.00036 -0.00036 1.86877 A72 2.18644 -0.00005 0.00000 -0.00197 -0.00197 2.18447 A73 2.07547 0.00016 0.00000 0.00184 0.00183 2.07731 D1 -0.48925 -0.00001 0.00000 -0.00973 -0.00973 -0.49899 D2 2.65471 -0.00003 0.00000 -0.01168 -0.01168 2.64304 D3 1.56806 -0.00020 0.00000 -0.01493 -0.01493 1.55313 D4 -1.57116 -0.00021 0.00000 -0.01687 -0.01687 -1.58803 D5 -3.09662 -0.00011 0.00000 -0.01474 -0.01474 -3.11137 D6 0.04734 -0.00012 0.00000 -0.01669 -0.01668 0.03066 D7 3.11816 0.00007 0.00000 0.00006 0.00006 3.11822 D8 0.11534 -0.00002 0.00000 -0.00322 -0.00322 0.11212 D9 1.00199 0.00016 0.00000 0.00332 0.00332 1.00531 D10 -2.00083 0.00006 0.00000 0.00005 0.00005 -2.00079 D11 -0.57183 0.00015 0.00000 0.00476 0.00477 -0.56706 D12 2.70853 0.00005 0.00000 0.00148 0.00149 2.71002 D13 3.13326 0.00012 0.00000 0.00149 0.00150 3.13476 D14 -1.19408 -0.00001 0.00000 0.00122 0.00122 -1.19286 D15 0.89220 0.00017 0.00000 0.00336 0.00336 0.89556 D16 -0.85671 -0.00006 0.00000 -0.00200 -0.00200 -0.85871 D17 1.09913 -0.00019 0.00000 -0.00228 -0.00228 1.09686 D18 -3.09778 -0.00001 0.00000 -0.00013 -0.00013 -3.09791 D19 1.16312 0.00006 0.00000 0.00047 0.00047 1.16359 D20 3.11896 -0.00008 0.00000 0.00019 0.00019 3.11916 D21 -1.07795 0.00011 0.00000 0.00234 0.00234 -1.07561 D22 3.12446 -0.00002 0.00000 -0.00144 -0.00144 3.12302 D23 -0.04289 -0.00002 0.00000 -0.00184 -0.00184 -0.04474 D24 -0.01950 0.00000 0.00000 0.00049 0.00049 -0.01901 D25 3.09634 -0.00001 0.00000 0.00009 0.00009 3.09643 D26 -3.12540 0.00003 0.00000 0.00203 0.00203 -3.12337 D27 0.00273 0.00002 0.00000 0.00170 0.00171 0.00444 D28 0.01846 0.00002 0.00000 0.00017 0.00017 0.01863 D29 -3.13659 0.00001 0.00000 -0.00015 -0.00015 -3.13675 D30 0.00869 -0.00001 0.00000 -0.00079 -0.00079 0.00790 D31 3.13801 -0.00001 0.00000 -0.00065 -0.00065 3.13736 D32 -3.10731 0.00000 0.00000 -0.00039 -0.00039 -3.10770 D33 0.02201 0.00000 0.00000 -0.00025 -0.00025 0.02176 D34 0.00371 0.00001 0.00000 0.00042 0.00042 0.00413 D35 3.13853 0.00000 0.00000 0.00012 0.00012 3.13865 D36 -3.12556 0.00001 0.00000 0.00029 0.00029 -3.12527 D37 0.00926 0.00000 0.00000 -0.00001 -0.00001 0.00925 D38 -0.00480 0.00000 0.00000 0.00023 0.00023 -0.00457 D39 3.13877 0.00000 0.00000 0.00005 0.00005 3.13882 D40 -3.13962 0.00001 0.00000 0.00053 0.00053 -3.13909 D41 0.00395 0.00001 0.00000 0.00035 0.00035 0.00430 D42 -0.00649 -0.00001 0.00000 -0.00053 -0.00053 -0.00702 D43 -3.13457 -0.00001 0.00000 -0.00020 -0.00020 -3.13477 D44 3.13313 -0.00001 0.00000 -0.00035 -0.00035 3.13278 D45 0.00505 0.00000 0.00000 -0.00002 -0.00002 0.00503 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.00393 -0.00005 0.00000 -0.00290 -0.00291 -3.00684 D48 3.00393 0.00005 0.00000 0.00290 0.00291 3.00684 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.57183 -0.00015 0.00000 -0.00476 -0.00477 0.56706 D51 -3.11816 -0.00007 0.00000 -0.00006 -0.00006 -3.11822 D52 -1.00199 -0.00016 0.00000 -0.00332 -0.00332 -1.00531 D53 -2.70853 -0.00005 0.00000 -0.00148 -0.00149 -2.71002 D54 -0.11534 0.00002 0.00000 0.00322 0.00322 -0.11212 D55 2.00083 -0.00006 0.00000 -0.00005 -0.00005 2.00079 D56 0.48925 0.00001 0.00000 0.00973 0.00973 0.49899 D57 -2.65471 0.00003 0.00000 0.01168 0.01168 -2.64304 D58 3.09662 0.00011 0.00000 0.01474 0.01474 3.11137 D59 -0.04734 0.00012 0.00000 0.01669 0.01668 -0.03066 D60 -1.56806 0.00020 0.00000 0.01493 0.01493 -1.55313 D61 1.57116 0.00021 0.00000 0.01687 0.01687 1.58803 D62 -1.09913 0.00019 0.00000 0.00228 0.00228 -1.09686 D63 0.85671 0.00006 0.00000 0.00200 0.00200 0.85871 D64 3.09778 0.00001 0.00000 0.00013 0.00013 3.09791 D65 -3.11896 0.00008 0.00000 -0.00019 -0.00019 -3.11916 D66 -1.16312 -0.00006 0.00000 -0.00047 -0.00047 -1.16359 D67 1.07795 -0.00011 0.00000 -0.00234 -0.00234 1.07561 D68 1.19408 0.00001 0.00000 -0.00122 -0.00122 1.19286 D69 -3.13326 -0.00012 0.00000 -0.00149 -0.00150 -3.13476 D70 -0.89220 -0.00017 0.00000 -0.00336 -0.00336 -0.89556 D71 -3.12446 0.00002 0.00000 0.00144 0.00144 -3.12302 D72 0.04289 0.00002 0.00000 0.00184 0.00184 0.04474 D73 0.01950 0.00000 0.00000 -0.00049 -0.00049 0.01901 D74 -3.09634 0.00001 0.00000 -0.00009 -0.00009 -3.09643 D75 3.12540 -0.00003 0.00000 -0.00203 -0.00203 3.12337 D76 -0.00273 -0.00002 0.00000 -0.00170 -0.00171 -0.00444 D77 -0.01846 -0.00002 0.00000 -0.00017 -0.00017 -0.01863 D78 3.13659 -0.00001 0.00000 0.00015 0.00015 3.13675 D79 -0.00869 0.00001 0.00000 0.00079 0.00079 -0.00790 D80 -3.13801 0.00001 0.00000 0.00065 0.00065 -3.13736 D81 3.10731 0.00000 0.00000 0.00039 0.00039 3.10770 D82 -0.02201 0.00000 0.00000 0.00025 0.00025 -0.02176 D83 -0.00371 -0.00001 0.00000 -0.00042 -0.00042 -0.00413 D84 -3.13853 0.00000 0.00000 -0.00012 -0.00012 -3.13865 D85 3.12556 -0.00001 0.00000 -0.00029 -0.00029 3.12527 D86 -0.00926 0.00000 0.00000 0.00001 0.00001 -0.00925 D87 0.00480 0.00000 0.00000 -0.00023 -0.00023 0.00457 D88 -3.13877 0.00000 0.00000 -0.00005 -0.00005 -3.13882 D89 3.13962 -0.00001 0.00000 -0.00053 -0.00053 3.13909 D90 -0.00395 -0.00001 0.00000 -0.00035 -0.00035 -0.00430 D91 0.00649 0.00001 0.00000 0.00053 0.00053 0.00702 D92 3.13457 0.00001 0.00000 0.00020 0.00020 3.13477 D93 -3.13313 0.00001 0.00000 0.00035 0.00035 -3.13278 D94 -0.00505 0.00000 0.00000 0.00002 0.00002 -0.00503 D95 1.86985 -0.00002 0.00000 0.00029 0.00029 1.87014 D96 -1.26325 -0.00018 0.00000 -0.00385 -0.00385 -1.26710 D97 -0.12489 0.00005 0.00000 0.00071 0.00071 -0.12418 D98 3.02520 -0.00011 0.00000 -0.00344 -0.00344 3.02176 D99 -2.73114 0.00013 0.00000 0.00225 0.00225 -2.72888 D100 0.41895 -0.00003 0.00000 -0.00189 -0.00189 0.41706 D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 -1.86473 -0.00002 0.00000 -0.00035 -0.00035 -1.86509 D103 1.85559 -0.00002 0.00000 -0.00023 -0.00023 1.85536 D104 1.86473 0.00002 0.00000 0.00035 0.00035 1.86509 D105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D106 -2.56286 0.00000 0.00000 0.00013 0.00013 -2.56274 D107 -1.85559 0.00002 0.00000 0.00023 0.00023 -1.85536 D108 2.56286 0.00000 0.00000 -0.00013 -0.00013 2.56274 D109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D110 0.20678 -0.00005 0.00000 -0.00108 -0.00108 0.20570 D111 -2.94233 0.00010 0.00000 0.00259 0.00259 -2.93974 D112 2.94233 -0.00010 0.00000 -0.00259 -0.00259 2.93974 D113 -0.20678 0.00005 0.00000 0.00108 0.00108 -0.20570 D114 -1.86985 0.00002 0.00000 -0.00029 -0.00029 -1.87014 D115 0.12489 -0.00005 0.00000 -0.00071 -0.00071 0.12418 D116 2.73114 -0.00013 0.00000 -0.00225 -0.00225 2.72888 D117 1.26325 0.00018 0.00000 0.00385 0.00385 1.26710 D118 -3.02520 0.00011 0.00000 0.00344 0.00344 -3.02176 D119 -0.41895 0.00003 0.00000 0.00189 0.00189 -0.41706 Item Value Threshold Converged? Maximum Force 0.001008 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.040864 0.001800 NO RMS Displacement 0.009878 0.001200 NO Predicted change in Energy=-2.083590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013661 -0.029558 -0.012165 2 6 0 -0.001621 -0.023195 1.459633 3 6 0 1.188556 -0.019235 2.209327 4 6 0 1.149146 0.009015 3.600774 5 6 0 -0.075028 0.024354 4.273116 6 6 0 -1.265548 0.006214 3.543079 7 6 0 -1.226647 -0.021481 2.151566 8 1 0 -2.156745 -0.029095 1.586571 9 1 0 -2.222718 0.015328 4.057327 10 1 0 -0.100913 0.043634 5.359164 11 1 0 2.078722 0.007639 4.162983 12 1 0 2.147923 -0.062834 1.704946 13 6 0 1.013176 0.530953 -0.803826 14 6 0 0.993611 0.489405 -2.187343 15 6 0 -0.054705 -0.116722 -2.914623 16 1 0 -1.044384 -0.062891 -2.467754 17 6 0 -0.084255 -0.198682 -4.383903 18 6 0 1.084263 -0.240718 -5.165809 19 6 0 1.005536 -0.295966 -6.554774 20 6 0 -0.237157 -0.319955 -7.191972 21 6 0 -1.406562 -0.293252 -6.428820 22 6 0 -1.328341 -0.237445 -5.039808 23 1 0 -2.242099 -0.210359 -4.449324 24 1 0 -2.377884 -0.314196 -6.915442 25 1 0 -0.293730 -0.365845 -8.276055 26 1 0 1.918858 -0.331859 -7.141925 27 1 0 2.057534 -0.254791 -4.687025 28 6 0 -0.001294 -2.153894 -2.107255 29 6 0 1.355001 -2.549572 -2.549421 30 8 0 2.180245 -2.571149 -1.419691 31 6 0 1.387228 -2.481131 -0.270428 32 8 0 1.843273 -2.684805 0.823414 33 6 0 0.018648 -2.111543 -0.697043 34 1 0 -0.816192 -2.358328 -0.054335 35 8 0 1.780134 -2.818891 -3.641519 36 1 0 -0.853748 -2.438085 -2.710158 37 1 0 1.876332 0.826759 -2.724168 38 1 0 1.910423 0.899158 -0.313360 39 1 0 -1.015615 -0.001795 -0.433321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471861 0.000000 3 C 2.525957 1.406619 0.000000 4 C 3.795647 2.431005 1.392291 0.000000 5 C 4.286059 2.814842 2.420283 1.396740 0.000000 6 C 3.769384 2.437032 2.793236 2.415385 1.396646 7 C 2.480550 1.406934 2.415894 2.783079 2.414395 8 H 2.673718 2.158868 3.402787 3.871354 3.399106 9 H 4.630627 3.418007 3.879830 3.402638 2.158522 10 H 5.372536 3.901368 3.404138 2.157726 1.086528 11 H 4.670259 3.411287 2.147065 1.086367 2.156629 12 H 2.760801 2.163859 1.084752 2.144034 3.397736 13 C 1.412549 2.541680 3.067989 4.437500 5.216912 14 C 2.452615 3.814928 4.430285 5.810100 6.564739 15 C 2.904057 4.375578 5.273526 6.626875 7.189152 16 H 2.663347 4.063655 5.182954 6.453199 6.810770 17 C 4.375578 5.846755 6.717361 8.082047 8.659897 18 C 5.273526 6.717361 7.379198 8.770379 9.513544 19 C 6.626875 8.082047 8.770379 10.161142 10.886387 20 C 7.189152 8.659897 9.513544 10.886387 11.471403 21 C 6.571390 8.017137 9.023708 10.354505 10.789128 22 C 5.200845 6.636928 7.676740 8.992126 9.400525 23 H 4.968602 6.322226 7.492901 8.738006 8.990676 24 H 7.302452 8.710522 9.801424 11.096631 11.428105 25 H 8.275470 9.746094 10.595308 11.970024 12.557141 26 H 7.393206 8.818747 9.384934 10.775631 11.593344 27 H 5.118095 6.486536 6.954875 8.341605 9.214655 28 C 2.983682 4.154825 4.960382 6.211545 6.742354 29 C 3.829017 4.929048 5.392216 6.664356 7.430820 30 O 3.640610 4.420760 4.545931 5.738073 6.650635 31 C 2.835384 3.311112 3.499942 4.609091 5.390681 32 O 3.346152 3.300390 3.074845 3.930930 4.787470 33 C 2.191977 3.002142 3.767416 4.924025 5.410481 34 H 2.463534 2.899736 3.822896 4.777728 4.995330 35 O 4.916329 6.083775 6.513098 7.800385 8.612033 36 H 3.712938 4.893359 5.850057 7.058877 7.445544 37 H 3.414720 4.664045 5.052536 6.418909 7.308464 38 H 2.157622 2.765890 2.780016 4.085626 5.073762 39 H 1.087223 2.147537 3.441259 4.578234 4.799577 6 7 8 9 10 6 C 0.000000 7 C 1.392332 0.000000 8 H 2.150209 1.088282 0.000000 9 H 1.086604 2.150683 2.472035 0.000000 10 H 2.157763 3.400030 4.296998 2.489506 0.000000 11 H 3.401239 3.869382 4.957664 4.302744 2.486554 12 H 3.877536 3.404248 4.306427 4.964102 4.292075 13 C 4.935941 3.749177 4.009495 5.862395 6.281808 14 C 6.178593 4.900682 4.943280 7.040271 7.638486 15 C 6.571390 5.200845 4.968602 7.302452 8.275470 16 H 6.015297 4.623099 4.204289 6.631083 7.884296 17 C 8.017137 6.636928 6.322226 8.710522 9.746094 18 C 9.023708 7.676740 7.492901 9.801424 10.595308 19 C 10.354505 8.992126 8.738006 11.096631 11.970024 20 C 10.789128 9.400525 8.990676 11.428105 12.557141 21 C 9.977391 8.586574 8.054754 10.522386 11.864855 22 C 8.586574 7.195334 6.681210 9.144488 10.474932 23 H 8.054754 6.681210 6.039220 8.509666 10.042690 24 H 10.522386 9.144488 8.509666 10.978812 12.489139 25 H 11.864855 10.474932 10.042690 12.489139 13.642729 26 H 11.154552 9.816288 9.637886 11.945561 12.668768 27 H 8.879505 7.589901 7.561025 9.739466 10.279779 28 C 6.179861 4.917950 4.775468 6.902341 7.783731 29 C 7.107592 5.929201 5.982608 7.939011 8.449267 30 O 6.568514 5.555322 5.857400 7.488235 7.615356 31 C 5.269435 4.329928 4.692619 6.163885 6.346756 32 O 4.929800 4.275710 4.861620 5.855014 5.638907 33 C 4.910467 3.746157 3.779394 5.670214 6.429364 34 H 4.328321 3.239648 3.148806 4.951597 5.965485 35 O 8.299147 7.101131 7.114416 9.128409 9.630404 36 H 6.726599 5.442001 5.095382 7.327493 8.475827 37 H 7.058547 5.841299 5.964953 7.965507 8.358411 38 H 5.075062 4.094465 4.584021 6.080042 6.079056 39 H 3.984255 2.593562 2.320106 4.650087 5.864438 11 12 13 14 15 11 H 0.000000 12 H 2.460021 0.000000 13 C 5.106705 2.816765 0.000000 14 C 6.460357 4.097233 1.384280 0.000000 15 C 7.393206 5.118095 2.452615 1.412549 0.000000 16 H 7.329764 5.253784 2.711984 2.130043 1.087223 17 C 8.818747 6.486536 3.814928 2.541680 1.471861 18 C 9.384934 6.954875 4.430285 3.067989 2.525957 19 C 10.775631 8.341605 5.810100 4.437500 3.795647 20 C 11.593344 9.214655 6.564739 5.216912 4.286059 21 C 11.154552 8.879505 6.178593 4.935941 3.769384 22 C 9.816288 7.589901 4.900682 3.749177 2.480550 23 H 9.637886 7.561025 4.943280 4.009495 2.673718 24 H 11.945561 9.739466 7.040271 5.862395 4.630627 25 H 12.668768 10.279779 7.638486 6.281808 5.372536 26 H 11.311134 8.853924 6.460357 5.106705 4.670259 27 H 8.853924 6.395491 4.097233 2.816765 2.760801 28 C 6.950869 4.850210 3.152218 2.825469 2.191977 29 C 7.219381 4.991215 3.557187 3.081733 2.835384 30 O 6.150342 4.007000 3.371110 3.371110 3.640610 31 C 5.131012 3.213864 3.081733 3.557187 3.829017 32 O 4.296209 2.782920 3.698387 4.456701 4.916329 33 C 5.688118 3.807961 2.825469 3.152218 2.983682 34 H 5.635964 4.141297 3.500895 3.991828 3.712938 35 O 8.305943 6.026260 4.456701 3.698387 3.346152 36 H 7.862634 5.843371 3.991828 3.500895 2.463534 37 H 6.938643 4.525725 2.126089 1.086823 2.157622 38 H 4.567360 2.248420 1.086823 2.126089 3.414720 39 H 5.540850 3.818885 2.130043 2.711984 2.663347 16 17 18 19 20 16 H 0.000000 17 C 2.147537 0.000000 18 C 3.441259 1.406619 0.000000 19 C 4.578234 2.431005 1.392291 0.000000 20 C 4.799577 2.814842 2.420283 1.396740 0.000000 21 C 3.984255 2.437032 2.793236 2.415385 1.396646 22 C 2.593562 1.406934 2.415894 2.783079 2.414395 23 H 2.320106 2.158868 3.402787 3.871354 3.399106 24 H 4.650087 3.418007 3.879830 3.402638 2.158522 25 H 5.864438 3.901368 3.404138 2.157726 1.086528 26 H 5.540850 3.411287 2.147065 1.086367 2.156629 27 H 3.818885 2.163859 1.084752 2.144034 3.397736 28 C 2.364379 3.002142 3.767416 4.924025 5.410481 29 C 3.456487 3.311112 3.499942 4.609091 5.390681 30 O 4.217586 4.420760 4.545931 5.738073 6.650635 31 C 4.072943 4.929048 5.392216 6.664356 7.430820 32 O 5.103408 6.083775 6.513098 7.800385 8.612033 33 C 2.909026 4.154825 4.960382 6.211545 6.742354 34 H 3.338517 4.893359 5.850057 7.058877 7.445544 35 O 4.117179 3.300390 3.074845 3.930930 4.787470 36 H 2.395130 2.899736 3.822896 4.777728 4.995330 37 H 3.063952 2.765890 2.780016 4.085626 5.073762 38 H 3.781247 4.664045 5.052536 6.418909 7.308464 39 H 2.035553 4.063655 5.182954 6.453199 6.810770 21 22 23 24 25 21 C 0.000000 22 C 1.392332 0.000000 23 H 2.150209 1.088282 0.000000 24 H 1.086604 2.150683 2.472035 0.000000 25 H 2.157763 3.400030 4.296998 2.489506 0.000000 26 H 3.401239 3.869382 4.957664 4.302744 2.486554 27 H 3.877536 3.404248 4.306427 4.964102 4.292075 28 C 4.910467 3.746157 3.779394 5.670214 6.429364 29 C 5.269435 4.329928 4.692619 6.163885 6.346756 30 O 6.568514 5.555322 5.857400 7.488235 7.615356 31 C 7.107592 5.929201 5.982608 7.939011 8.449267 32 O 8.299147 7.101131 7.114416 9.128409 9.630404 33 C 6.179861 4.917950 4.775468 6.902341 7.783731 34 H 6.726599 5.442001 5.095382 7.327493 8.475827 35 O 4.929800 4.275710 4.861620 5.855014 5.638907 36 H 4.328321 3.239648 3.148806 4.951597 5.965485 37 H 5.075062 4.094465 4.584021 6.080042 6.079056 38 H 7.058547 5.841299 5.964953 7.965507 8.358411 39 H 6.015297 4.623099 4.204289 6.631083 7.884296 26 27 28 29 30 26 H 0.000000 27 H 2.460021 0.000000 28 C 5.688118 3.807961 0.000000 29 C 5.131012 3.213864 1.480408 0.000000 30 O 6.150342 4.007000 2.325072 1.399208 0.000000 31 C 7.219381 4.991215 2.325728 2.280248 1.399208 32 O 8.305943 6.026260 3.503300 3.410676 2.271120 33 C 6.950869 4.850210 1.410989 2.325728 2.325072 34 H 7.862634 5.843371 2.218183 3.313021 3.299716 35 O 4.296209 2.782920 2.443291 1.202477 2.271120 36 H 5.635964 4.141297 1.082097 2.217395 3.299716 37 H 4.567360 2.248420 3.576359 3.420808 3.652370 38 H 6.938643 4.525725 4.024158 4.147553 3.652370 39 H 7.329764 5.253784 2.909026 4.072943 4.217586 31 32 33 34 35 31 C 0.000000 32 O 1.202477 0.000000 33 C 1.480408 2.443291 0.000000 34 H 2.217395 2.819536 1.082097 0.000000 35 O 3.410676 4.467392 3.503300 4.452069 0.000000 36 H 3.313021 4.452069 2.218183 2.657286 2.819536 37 H 4.147553 4.991744 4.024158 4.952017 3.760525 38 H 3.420808 3.760525 3.576359 4.255906 4.991744 39 H 3.456487 4.117179 2.364379 2.395130 5.103408 36 37 38 39 36 H 0.000000 37 H 4.255906 0.000000 38 H 4.952017 2.412136 0.000000 39 H 3.338517 3.781247 3.063952 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 -0.838263 0.200391 1.452028 2 6 0 -0.817601 0.167526 2.923377 3 6 0 0.026769 0.991249 3.689599 4 6 0 -0.005264 0.939803 5.080571 5 6 0 -0.871156 0.061215 5.735701 6 6 0 -1.705486 -0.773349 4.988695 7 6 0 -1.674207 -0.721870 3.597667 8 1 0 -2.330622 -1.369425 3.019610 9 1 0 -2.380606 -1.461978 5.489406 10 1 0 -0.890758 0.022569 6.821365 11 1 0 0.657131 1.580744 5.655567 12 1 0 0.728015 1.656848 3.197746 13 6 0 -0.521316 1.348174 0.692140 14 6 0 -0.521316 1.348174 -0.692140 15 6 0 -0.838263 0.200391 -1.452028 16 1 0 -1.568780 -0.477713 -1.017776 17 6 0 -0.817601 0.167526 -2.923377 18 6 0 0.026769 0.991249 -3.689599 19 6 0 -0.005264 0.939803 -5.080571 20 6 0 -0.871156 0.061215 -5.735701 21 6 0 -1.705486 -0.773349 -4.988695 22 6 0 -1.674207 -0.721870 -3.597667 23 1 0 -2.330622 -1.369425 -3.019610 24 1 0 -2.380606 -1.461978 -5.489406 25 1 0 -0.890758 0.022569 -6.821365 26 1 0 0.657131 1.580744 -5.655567 27 1 0 0.728015 1.656848 -3.197746 28 6 0 0.653796 -1.221302 -0.705495 29 6 0 1.885231 -0.523970 -1.140124 30 8 0 2.494874 0.011042 0.000000 31 6 0 1.885231 -0.523970 1.140124 32 8 0 2.363491 -0.377966 2.233696 33 6 0 0.653796 -1.221302 0.705495 34 1 0 0.247881 -2.007339 1.328643 35 8 0 2.363491 -0.377966 -2.233696 36 1 0 0.247881 -2.007339 -1.328643 37 1 0 -0.144715 2.228648 -1.206068 38 1 0 -0.144715 2.228648 1.206068 39 1 0 -1.568780 -0.477713 1.017776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6314270 0.1411416 0.1269744 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 1797.7459959598 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-13362/246442/Gau-14370.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000887 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) = -997.375911260 A.U. after 10 cycles NFock= 10 Conv=0.89D-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 -0.000215765 0.000058214 0.000077107 2 6 0.000009017 0.000137891 0.000016183 3 6 0.000066437 -0.000030713 -0.000012180 4 6 -0.000027769 0.000014293 0.000044895 5 6 0.000020287 0.000000118 -0.000007863 6 6 0.000007243 0.000000211 -0.000003798 7 6 -0.000024080 0.000024665 -0.000008121 8 1 0.000010576 -0.000022604 0.000004579 9 1 0.000000066 0.000001077 0.000000118 10 1 -0.000000320 -0.000002661 -0.000000512 11 1 0.000001060 0.000000821 0.000001487 12 1 -0.000024423 -0.000006708 0.000013930 13 6 0.000102337 0.000133307 -0.000386916 14 6 0.000113114 0.000156193 0.000375175 15 6 -0.000217906 0.000053666 -0.000074335 16 1 -0.000012723 -0.000114577 0.000055429 17 6 0.000008440 0.000136664 -0.000024675 18 6 0.000066781 -0.000029983 0.000012119 19 6 -0.000029038 0.000011597 -0.000044870 20 6 0.000020501 0.000000572 0.000007265 21 6 0.000007347 0.000000433 0.000003572 22 6 -0.000023862 0.000025128 0.000007304 23 1 0.000010461 -0.000022847 -0.000003511 24 1 0.000000062 0.000001067 -0.000000184 25 1 -0.000000303 -0.000002625 0.000000680 26 1 0.000001016 0.000000729 -0.000001563 27 1 -0.000024801 -0.000007511 -0.000012807 28 6 0.000199117 -0.000217663 -0.000289102 29 6 -0.000130476 0.000047702 0.000267936 30 8 0.000062101 0.000130279 -0.000004791 31 6 -0.000138034 0.000031652 -0.000266522 32 8 0.000052270 -0.000093669 0.000095042 33 6 0.000207390 -0.000200095 0.000295899 34 1 -0.000066321 0.000076731 -0.000038047 35 8 0.000049644 -0.000099247 -0.000090690 36 1 -0.000065285 0.000078932 0.000035233 37 1 -0.000000970 -0.000078765 -0.000067203 38 1 0.000000996 -0.000074590 0.000071808 39 1 -0.000014187 -0.000117685 -0.000048073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386916 RMS 0.000100974 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 0.000252655 RMS 0.000045713 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 1 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02194 0.00744 0.00918 0.01187 0.01198 Eigenvalues --- 0.01401 0.01673 0.01689 0.01774 0.02011 Eigenvalues --- 0.02032 0.02079 0.02080 0.02097 0.02098 Eigenvalues --- 0.02130 0.02131 0.02136 0.02137 0.02138 Eigenvalues --- 0.02149 0.02149 0.02164 0.02164 0.02168 Eigenvalues --- 0.02168 0.02243 0.02315 0.03198 0.03547 Eigenvalues --- 0.03668 0.04302 0.04394 0.04736 0.05200 Eigenvalues --- 0.05810 0.06389 0.07014 0.07485 0.07868 Eigenvalues --- 0.07946 0.09485 0.11513 0.12143 0.12190 Eigenvalues --- 0.15311 0.15778 0.15886 0.15994 0.15997 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.17520 0.20408 Eigenvalues --- 0.21999 0.22000 0.22000 0.22002 0.23075 Eigenvalues --- 0.23467 0.23467 0.24997 0.24997 0.25000 Eigenvalues --- 0.25081 0.32474 0.34029 0.35016 0.35016 Eigenvalues --- 0.35163 0.35163 0.35209 0.35209 0.35218 Eigenvalues --- 0.35218 0.35235 0.35235 0.35272 0.35276 Eigenvalues --- 0.35441 0.35445 0.35878 0.35885 0.36034 Eigenvalues --- 0.36063 0.38825 0.41017 0.41232 0.41233 Eigenvalues --- 0.41776 0.41777 0.43351 0.44441 0.44838 Eigenvalues --- 0.44992 0.44992 0.45412 0.45415 0.46354 Eigenvalues --- 0.46354 0.46516 0.46975 0.46976 1.03325 Eigenvalues --- 1.03340 Eigenvectors required to have negative eigenvalues: R3 R22 D108 D106 D11 1 -0.53921 -0.53921 -0.17170 0.17170 -0.15442 D50 D12 D53 D119 D100 1 0.15442 -0.14132 0.14132 -0.13995 0.13995 RFO step: Lambda0=6.727109250D-07 Lambda=-7.27718567D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00530920 RMS(Int)= 0.00000602 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 35. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78141 0.00005 0.00000 0.00027 0.00027 2.78168 R2 2.66933 0.00014 0.00000 0.00086 0.00086 2.67019 R3 4.14224 0.00013 0.00000 -0.00294 -0.00294 4.13930 R4 2.05455 0.00003 0.00000 0.00006 0.00006 2.05462 R5 2.65812 0.00005 0.00000 0.00014 0.00014 2.65827 R6 2.65872 0.00000 0.00000 0.00000 0.00000 2.65872 R7 2.63105 0.00003 0.00000 0.00011 0.00011 2.63116 R8 2.04988 -0.00003 0.00000 -0.00013 -0.00013 2.04976 R9 2.63946 -0.00003 0.00000 -0.00010 -0.00010 2.63936 R10 2.05294 0.00000 0.00000 0.00001 0.00001 2.05294 R11 2.63928 0.00000 0.00000 0.00001 0.00001 2.63929 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.63113 0.00000 0.00000 0.00000 0.00000 2.63113 R14 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R15 2.05656 -0.00001 0.00000 -0.00005 -0.00005 2.05651 R16 2.61591 -0.00025 0.00000 -0.00137 -0.00137 2.61454 R17 2.05380 0.00001 0.00000 0.00002 0.00002 2.05382 R18 2.66933 0.00014 0.00000 0.00086 0.00086 2.67019 R19 2.05380 0.00001 0.00000 0.00002 0.00002 2.05382 R20 2.05455 0.00003 0.00000 0.00006 0.00006 2.05462 R21 2.78141 0.00005 0.00000 0.00027 0.00027 2.78168 R22 4.14224 0.00013 0.00000 -0.00294 -0.00294 4.13930 R23 2.65812 0.00005 0.00000 0.00014 0.00014 2.65827 R24 2.65872 0.00000 0.00000 0.00000 0.00000 2.65872 R25 2.63105 0.00003 0.00000 0.00011 0.00011 2.63116 R26 2.04988 -0.00003 0.00000 -0.00013 -0.00013 2.04976 R27 2.63946 -0.00003 0.00000 -0.00010 -0.00010 2.63936 R28 2.05294 0.00000 0.00000 0.00001 0.00001 2.05294 R29 2.63928 0.00000 0.00000 0.00001 0.00001 2.63929 R30 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R31 2.63113 0.00000 0.00000 0.00000 0.00000 2.63113 R32 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R33 2.05656 -0.00001 0.00000 -0.00005 -0.00005 2.05651 R34 2.79756 -0.00009 0.00000 -0.00037 -0.00037 2.79719 R35 2.66638 0.00017 0.00000 0.00138 0.00138 2.66776 R36 2.04487 0.00001 0.00000 0.00007 0.00007 2.04493 R37 2.64412 -0.00004 0.00000 -0.00023 -0.00023 2.64389 R38 2.27235 0.00012 0.00000 0.00017 0.00017 2.27252 R39 2.64412 -0.00004 0.00000 -0.00023 -0.00023 2.64389 R40 2.27235 0.00012 0.00000 0.00017 0.00017 2.27252 R41 2.79756 -0.00009 0.00000 -0.00037 -0.00037 2.79719 R42 2.04487 0.00001 0.00000 0.00007 0.00007 2.04493 A1 2.15647 -0.00009 0.00000 -0.00123 -0.00123 2.15525 A2 1.89275 0.00010 0.00000 0.00171 0.00171 1.89446 A3 1.97663 0.00004 0.00000 0.00016 0.00016 1.97679 A4 1.76305 0.00000 0.00000 -0.00014 -0.00014 1.76291 A5 2.02940 0.00003 0.00000 0.00024 0.00024 2.02964 A6 1.48751 -0.00004 0.00000 0.00019 0.00019 1.48770 A7 2.14110 0.00002 0.00000 0.00007 0.00007 2.14117 A8 2.07677 -0.00001 0.00000 -0.00007 -0.00007 2.07671 A9 2.06531 -0.00001 0.00000 -0.00001 -0.00001 2.06531 A10 2.10454 -0.00001 0.00000 -0.00004 -0.00004 2.10450 A11 2.09485 0.00000 0.00000 0.00006 0.00006 2.09491 A12 2.08351 0.00000 0.00000 -0.00002 -0.00002 2.08349 A13 2.10146 0.00000 0.00000 0.00001 0.00001 2.10147 A14 2.08628 0.00000 0.00000 -0.00003 -0.00003 2.08625 A15 2.09539 0.00000 0.00000 0.00001 0.00001 2.09540 A16 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A17 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A18 2.09717 0.00000 0.00000 0.00000 0.00000 2.09717 A19 2.09306 0.00001 0.00000 0.00005 0.00005 2.09311 A20 2.09831 -0.00001 0.00000 -0.00002 -0.00002 2.09829 A21 2.09181 -0.00001 0.00000 -0.00003 -0.00003 2.09179 A22 2.11281 0.00000 0.00000 -0.00002 -0.00002 2.11279 A23 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A24 2.08877 0.00000 0.00000 0.00002 0.00002 2.08879 A25 2.13881 0.00001 0.00000 -0.00069 -0.00069 2.13812 A26 2.07334 -0.00009 0.00000 -0.00064 -0.00064 2.07270 A27 2.06334 0.00009 0.00000 0.00135 0.00135 2.06470 A28 2.13881 0.00001 0.00000 -0.00069 -0.00069 2.13812 A29 2.06334 0.00009 0.00000 0.00135 0.00135 2.06470 A30 2.07334 -0.00009 0.00000 -0.00064 -0.00064 2.07270 A31 2.02940 0.00003 0.00000 0.00024 0.00024 2.02964 A32 2.15647 -0.00009 0.00000 -0.00123 -0.00123 2.15525 A33 1.76305 0.00000 0.00000 -0.00014 -0.00014 1.76291 A34 1.97663 0.00004 0.00000 0.00016 0.00016 1.97679 A35 1.48751 -0.00004 0.00000 0.00019 0.00019 1.48770 A36 1.89275 0.00010 0.00000 0.00171 0.00171 1.89446 A37 2.14110 0.00002 0.00000 0.00007 0.00007 2.14117 A38 2.07677 -0.00001 0.00000 -0.00007 -0.00007 2.07671 A39 2.06531 -0.00001 0.00000 -0.00001 -0.00001 2.06531 A40 2.10454 -0.00001 0.00000 -0.00004 -0.00004 2.10450 A41 2.09485 0.00000 0.00000 0.00006 0.00006 2.09491 A42 2.08351 0.00000 0.00000 -0.00002 -0.00002 2.08349 A43 2.10146 0.00000 0.00000 0.00001 0.00001 2.10147 A44 2.08628 0.00000 0.00000 -0.00003 -0.00003 2.08625 A45 2.09539 0.00000 0.00000 0.00001 0.00001 2.09540 A46 2.08903 0.00000 0.00000 0.00000 0.00000 2.08903 A47 2.09697 0.00000 0.00000 0.00000 0.00000 2.09697 A48 2.09717 0.00000 0.00000 0.00000 0.00000 2.09717 A49 2.09306 0.00001 0.00000 0.00005 0.00005 2.09311 A50 2.09831 -0.00001 0.00000 -0.00002 -0.00002 2.09829 A51 2.09181 -0.00001 0.00000 -0.00003 -0.00003 2.09179 A52 2.11281 0.00000 0.00000 -0.00002 -0.00002 2.11279 A53 2.08153 0.00000 0.00000 0.00000 0.00000 2.08153 A54 2.08877 0.00000 0.00000 0.00002 0.00002 2.08879 A55 1.73221 0.00008 0.00000 0.00172 0.00172 1.73393 A56 1.91833 -0.00004 0.00000 -0.00038 -0.00038 1.91795 A57 1.59047 -0.00002 0.00000 0.00093 0.00093 1.59140 A58 1.86877 -0.00004 0.00000 -0.00041 -0.00041 1.86836 A59 2.07731 0.00005 0.00000 0.00054 0.00054 2.07784 A60 2.18447 -0.00001 0.00000 -0.00133 -0.00133 2.18314 A61 1.87897 0.00006 0.00000 0.00017 0.00017 1.87914 A62 2.28502 0.00000 0.00000 0.00009 0.00009 2.28511 A63 2.11919 -0.00005 0.00000 -0.00026 -0.00026 2.11893 A64 1.90489 -0.00003 0.00000 -0.00043 -0.00043 1.90446 A65 2.11919 -0.00005 0.00000 -0.00026 -0.00026 2.11893 A66 1.87897 0.00006 0.00000 0.00017 0.00017 1.87914 A67 2.28502 0.00000 0.00000 0.00009 0.00009 2.28511 A68 1.91833 -0.00004 0.00000 -0.00038 -0.00038 1.91795 A69 1.73221 0.00008 0.00000 0.00172 0.00172 1.73393 A70 1.59047 -0.00002 0.00000 0.00093 0.00093 1.59140 A71 1.86877 -0.00004 0.00000 -0.00041 -0.00041 1.86836 A72 2.18447 -0.00001 0.00000 -0.00133 -0.00133 2.18314 A73 2.07731 0.00005 0.00000 0.00054 0.00054 2.07784 D1 -0.49899 -0.00004 0.00000 -0.00624 -0.00624 -0.50522 D2 2.64304 -0.00004 0.00000 -0.00702 -0.00701 2.63602 D3 1.55313 -0.00002 0.00000 -0.00574 -0.00574 1.54740 D4 -1.58803 -0.00002 0.00000 -0.00652 -0.00652 -1.59455 D5 -3.11137 -0.00001 0.00000 -0.00469 -0.00469 -3.11606 D6 0.03066 -0.00001 0.00000 -0.00547 -0.00547 0.02518 D7 3.11822 0.00013 0.00000 0.00249 0.00249 3.12071 D8 0.11212 0.00008 0.00000 0.00218 0.00218 0.11430 D9 1.00531 0.00006 0.00000 0.00107 0.00107 1.00638 D10 -2.00079 0.00001 0.00000 0.00075 0.00075 -2.00004 D11 -0.56706 0.00010 0.00000 0.00087 0.00087 -0.56620 D12 2.71002 0.00006 0.00000 0.00056 0.00056 2.71057 D13 3.13476 0.00004 0.00000 -0.00054 -0.00054 3.13422 D14 -1.19286 0.00001 0.00000 -0.00033 -0.00033 -1.19318 D15 0.89556 0.00007 0.00000 0.00061 0.00061 0.89617 D16 -0.85871 -0.00002 0.00000 -0.00114 -0.00114 -0.85985 D17 1.09686 -0.00004 0.00000 -0.00093 -0.00093 1.09593 D18 -3.09791 0.00001 0.00000 0.00000 0.00001 -3.09791 D19 1.16359 0.00001 0.00000 -0.00086 -0.00086 1.16273 D20 3.11916 -0.00002 0.00000 -0.00065 -0.00065 3.11851 D21 -1.07561 0.00003 0.00000 0.00028 0.00028 -1.07533 D22 3.12302 -0.00001 0.00000 -0.00097 -0.00097 3.12205 D23 -0.04474 -0.00001 0.00000 -0.00104 -0.00104 -0.04577 D24 -0.01901 -0.00001 0.00000 -0.00019 -0.00019 -0.01920 D25 3.09643 -0.00001 0.00000 -0.00026 -0.00026 3.09617 D26 -3.12337 0.00001 0.00000 0.00111 0.00111 -3.12226 D27 0.00444 0.00001 0.00000 0.00112 0.00112 0.00556 D28 0.01863 0.00001 0.00000 0.00037 0.00037 0.01900 D29 -3.13675 0.00001 0.00000 0.00038 0.00038 -3.13637 D30 0.00790 0.00000 0.00000 -0.00006 -0.00006 0.00784 D31 3.13736 0.00000 0.00000 -0.00015 -0.00015 3.13721 D32 -3.10770 0.00000 0.00000 0.00001 0.00001 -3.10769 D33 0.02176 0.00000 0.00000 -0.00008 -0.00008 0.02167 D34 0.00413 0.00000 0.00000 0.00014 0.00014 0.00427 D35 3.13865 0.00000 0.00000 0.00005 0.00005 3.13870 D36 -3.12527 0.00000 0.00000 0.00024 0.00024 -3.12503 D37 0.00925 0.00000 0.00000 0.00014 0.00014 0.00940 D38 -0.00457 0.00000 0.00000 0.00003 0.00003 -0.00455 D39 3.13882 0.00000 0.00000 0.00006 0.00006 3.13888 D40 -3.13909 0.00000 0.00000 0.00012 0.00012 -3.13897 D41 0.00430 0.00000 0.00000 0.00016 0.00016 0.00446 D42 -0.00702 -0.00001 0.00000 -0.00028 -0.00028 -0.00730 D43 -3.13477 0.00000 0.00000 -0.00029 -0.00029 -3.13507 D44 3.13278 -0.00001 0.00000 -0.00032 -0.00032 3.13246 D45 0.00503 -0.00001 0.00000 -0.00033 -0.00033 0.00470 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.00684 -0.00003 0.00000 -0.00017 -0.00017 -3.00701 D48 3.00684 0.00003 0.00000 0.00017 0.00017 3.00701 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.56706 -0.00010 0.00000 -0.00087 -0.00087 0.56620 D51 -3.11822 -0.00013 0.00000 -0.00249 -0.00249 -3.12071 D52 -1.00531 -0.00006 0.00000 -0.00107 -0.00107 -1.00638 D53 -2.71002 -0.00006 0.00000 -0.00056 -0.00056 -2.71057 D54 -0.11212 -0.00008 0.00000 -0.00218 -0.00218 -0.11430 D55 2.00079 -0.00001 0.00000 -0.00075 -0.00075 2.00004 D56 0.49899 0.00004 0.00000 0.00624 0.00624 0.50522 D57 -2.64304 0.00004 0.00000 0.00702 0.00701 -2.63602 D58 3.11137 0.00001 0.00000 0.00469 0.00469 3.11606 D59 -0.03066 0.00001 0.00000 0.00547 0.00547 -0.02518 D60 -1.55313 0.00002 0.00000 0.00574 0.00574 -1.54740 D61 1.58803 0.00002 0.00000 0.00652 0.00652 1.59455 D62 -1.09686 0.00004 0.00000 0.00093 0.00093 -1.09593 D63 0.85871 0.00002 0.00000 0.00114 0.00114 0.85985 D64 3.09791 -0.00001 0.00000 0.00000 -0.00001 3.09791 D65 -3.11916 0.00002 0.00000 0.00065 0.00065 -3.11851 D66 -1.16359 -0.00001 0.00000 0.00086 0.00086 -1.16273 D67 1.07561 -0.00003 0.00000 -0.00028 -0.00028 1.07533 D68 1.19286 -0.00001 0.00000 0.00033 0.00033 1.19318 D69 -3.13476 -0.00004 0.00000 0.00054 0.00054 -3.13422 D70 -0.89556 -0.00007 0.00000 -0.00061 -0.00061 -0.89617 D71 -3.12302 0.00001 0.00000 0.00097 0.00097 -3.12205 D72 0.04474 0.00001 0.00000 0.00104 0.00104 0.04577 D73 0.01901 0.00001 0.00000 0.00019 0.00019 0.01920 D74 -3.09643 0.00001 0.00000 0.00026 0.00026 -3.09617 D75 3.12337 -0.00001 0.00000 -0.00111 -0.00111 3.12226 D76 -0.00444 -0.00001 0.00000 -0.00112 -0.00112 -0.00556 D77 -0.01863 -0.00001 0.00000 -0.00037 -0.00037 -0.01900 D78 3.13675 -0.00001 0.00000 -0.00038 -0.00038 3.13637 D79 -0.00790 0.00000 0.00000 0.00006 0.00006 -0.00784 D80 -3.13736 0.00000 0.00000 0.00015 0.00015 -3.13721 D81 3.10770 0.00000 0.00000 -0.00001 -0.00001 3.10769 D82 -0.02176 0.00000 0.00000 0.00008 0.00008 -0.02167 D83 -0.00413 0.00000 0.00000 -0.00014 -0.00014 -0.00427 D84 -3.13865 0.00000 0.00000 -0.00005 -0.00005 -3.13870 D85 3.12527 0.00000 0.00000 -0.00024 -0.00024 3.12503 D86 -0.00925 0.00000 0.00000 -0.00014 -0.00014 -0.00940 D87 0.00457 0.00000 0.00000 -0.00003 -0.00003 0.00455 D88 -3.13882 0.00000 0.00000 -0.00006 -0.00006 -3.13888 D89 3.13909 0.00000 0.00000 -0.00012 -0.00012 3.13897 D90 -0.00430 0.00000 0.00000 -0.00016 -0.00016 -0.00446 D91 0.00702 0.00001 0.00000 0.00028 0.00028 0.00730 D92 3.13477 0.00000 0.00000 0.00029 0.00029 3.13507 D93 -3.13278 0.00001 0.00000 0.00032 0.00032 -3.13246 D94 -0.00503 0.00001 0.00000 0.00033 0.00033 -0.00470 D95 1.87014 -0.00005 0.00000 -0.00212 -0.00212 1.86802 D96 -1.26710 -0.00005 0.00000 -0.00251 -0.00251 -1.26961 D97 -0.12418 -0.00002 0.00000 -0.00229 -0.00229 -0.12647 D98 3.02176 -0.00003 0.00000 -0.00268 -0.00268 3.01909 D99 -2.72888 -0.00001 0.00000 0.00008 0.00008 -2.72881 D100 0.41706 -0.00002 0.00000 -0.00031 -0.00031 0.41675 D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 -1.86509 -0.00005 0.00000 -0.00162 -0.00162 -1.86670 D103 1.85536 -0.00006 0.00000 0.00017 0.00017 1.85553 D104 1.86509 0.00005 0.00000 0.00162 0.00162 1.86670 D105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D106 -2.56274 -0.00001 0.00000 0.00179 0.00179 -2.56095 D107 -1.85536 0.00006 0.00000 -0.00017 -0.00017 -1.85553 D108 2.56274 0.00001 0.00000 -0.00179 -0.00179 2.56095 D109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D110 0.20570 0.00004 0.00000 0.00379 0.00379 0.20949 D111 -2.93974 0.00004 0.00000 0.00413 0.00413 -2.93561 D112 2.93974 -0.00004 0.00000 -0.00413 -0.00413 2.93561 D113 -0.20570 -0.00004 0.00000 -0.00379 -0.00379 -0.20949 D114 -1.87014 0.00005 0.00000 0.00212 0.00212 -1.86802 D115 0.12418 0.00002 0.00000 0.00229 0.00229 0.12647 D116 2.72888 0.00001 0.00000 -0.00008 -0.00008 2.72881 D117 1.26710 0.00005 0.00000 0.00251 0.00251 1.26961 D118 -3.02176 0.00003 0.00000 0.00268 0.00268 -3.01909 D119 -0.41706 0.00002 0.00000 0.00031 0.00031 -0.41675 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.023647 0.001800 NO RMS Displacement 0.005312 0.001200 NO Predicted change in Energy=-3.302275D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014375 -0.034695 -0.012940 2 6 0 -0.003023 -0.025302 1.458990 3 6 0 1.186811 -0.022872 2.209378 4 6 0 1.146659 0.009538 3.600773 5 6 0 -0.077807 0.030702 4.272319 6 6 0 -1.267962 0.014045 3.541640 7 6 0 -1.228416 -0.018009 2.150237 8 1 0 -2.158204 -0.024726 1.584769 9 1 0 -2.225381 0.027741 4.055319 10 1 0 -0.104259 0.053259 5.358290 11 1 0 2.075908 0.006758 4.163527 12 1 0 2.146284 -0.070976 1.705755 13 6 0 1.011954 0.528594 -0.804099 14 6 0 0.992399 0.487067 -2.186894 15 6 0 -0.055393 -0.121802 -2.913522 16 1 0 -1.044873 -0.070889 -2.465793 17 6 0 -0.085636 -0.200745 -4.383096 18 6 0 1.082520 -0.244349 -5.165592 19 6 0 1.003049 -0.295442 -6.554735 20 6 0 -0.239918 -0.313567 -7.191480 21 6 0 -1.408941 -0.285347 -6.427786 22 6 0 -1.330074 -0.233899 -5.038640 23 1 0 -2.243510 -0.205889 -4.447746 24 1 0 -2.380501 -0.301682 -6.914108 25 1 0 -0.297058 -0.356183 -8.275666 26 1 0 1.916031 -0.332768 -7.142335 27 1 0 2.055880 -0.262966 -4.687298 28 6 0 0.004755 -2.157682 -2.107593 29 6 0 1.361686 -2.551056 -2.549198 30 8 0 2.187391 -2.568275 -1.419878 31 6 0 1.393906 -2.482632 -0.270751 32 8 0 1.850341 -2.688084 0.822695 33 6 0 0.024707 -2.115310 -0.696650 34 1 0 -0.810036 -2.365308 -0.055000 35 8 0 1.787223 -2.822127 -3.640805 36 1 0 -0.847570 -2.445018 -2.709249 37 1 0 1.873615 0.826261 -2.725053 38 1 0 1.907733 0.898717 -0.312370 39 1 0 -1.016153 -0.009896 -0.434784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472004 0.000000 3 C 2.526199 1.406695 0.000000 4 C 3.795903 2.431094 1.392352 0.000000 5 C 4.286228 2.814880 2.420301 1.396689 0.000000 6 C 3.769469 2.437016 2.793241 2.415350 1.396653 7 C 2.480626 1.406934 2.415955 2.783127 2.414438 8 H 2.673719 2.158848 3.402831 3.871378 3.399125 9 H 4.630677 3.417983 3.879834 3.402587 2.158511 10 H 5.372702 3.901405 3.404160 2.157678 1.086527 11 H 4.670533 3.411378 2.147107 1.086371 2.156594 12 H 2.761101 2.163909 1.084684 2.144021 3.397672 13 C 1.413003 2.541368 3.068507 4.437394 5.215889 14 C 2.451919 3.813903 4.430016 5.809382 6.563158 15 C 2.902180 4.373890 5.272282 6.625573 7.187494 16 H 2.660775 4.060967 5.180728 6.450776 6.807914 17 C 4.373890 5.845304 6.716508 8.081147 8.658513 18 C 5.272282 6.716508 7.379032 8.770275 9.512948 19 C 6.625573 8.081147 8.770275 10.161101 10.885758 20 C 7.187494 8.658513 9.512948 10.885758 11.470113 21 C 6.569467 8.015327 9.022606 10.353263 10.787218 22 C 5.198885 6.635041 7.675481 8.990713 9.398518 23 H 4.966473 6.319963 7.491188 8.736036 8.988092 24 H 7.300408 8.708476 9.800073 11.095064 11.425806 25 H 8.273809 9.744715 10.594768 11.969456 12.555863 26 H 7.392130 8.818168 9.385218 10.776060 11.593180 27 H 5.117391 6.486326 6.955362 8.342246 9.214858 28 C 2.982450 4.155433 4.958922 6.211782 6.745304 29 C 3.828606 4.930257 5.391321 6.665210 7.434428 30 O 3.639544 4.421822 4.544418 5.738919 6.654842 31 C 2.835863 3.313893 3.499192 4.610937 5.396506 32 O 3.349019 3.306092 3.076771 3.935741 4.796818 33 C 2.190421 3.002613 3.764808 4.923576 5.413551 34 H 2.463047 2.901563 3.821231 4.778413 5.000272 35 O 4.917005 6.085649 6.513138 7.801866 8.615945 36 H 3.711327 4.893108 5.847938 7.058199 7.447417 37 H 3.414866 4.664027 5.053844 6.419625 7.307817 38 H 2.157641 2.764510 2.779976 4.084429 5.071015 39 H 1.087256 2.147801 3.441628 4.578630 4.799892 6 7 8 9 10 6 C 0.000000 7 C 1.392334 0.000000 8 H 2.150204 1.088257 0.000000 9 H 1.086602 2.150667 2.472020 0.000000 10 H 2.157768 3.400061 4.297003 2.489487 0.000000 11 H 3.401215 3.869432 4.957690 4.302701 2.486514 12 H 3.877471 3.404258 4.306437 4.964036 4.292015 13 C 4.934392 3.747817 4.007836 5.860472 6.280678 14 C 6.176495 4.898757 4.941019 7.037777 7.636796 15 C 6.569467 5.198885 4.966473 7.300408 8.273809 16 H 6.012174 4.619980 4.201034 6.627837 7.881399 17 C 8.015327 6.635041 6.319963 8.708476 9.744715 18 C 9.022606 7.675481 7.491188 9.800073 10.594768 19 C 10.353263 8.990713 8.736036 11.095064 11.969456 20 C 10.787218 9.398518 8.988092 11.425806 12.555863 21 C 9.974917 8.584086 8.051730 10.519510 11.862902 22 C 8.584086 7.192836 6.678255 9.141669 10.472881 23 H 8.051730 6.678255 6.035838 8.506293 10.040015 24 H 10.519510 9.141669 8.506293 10.975468 12.486753 25 H 11.862902 10.472881 10.040015 12.486753 13.641465 26 H 11.153717 9.815218 9.636214 11.944400 12.668710 27 H 8.879193 7.589366 7.560032 9.738945 10.280079 28 C 6.184661 4.922197 4.781362 6.908766 7.787140 29 C 7.112882 5.933771 5.988459 7.945872 8.453391 30 O 6.574534 5.560334 5.863594 7.495974 7.620214 31 C 5.277618 4.337293 4.701248 6.173822 6.353057 32 O 4.941455 4.286072 4.872645 5.868311 5.648632 33 C 4.916121 3.751499 3.786886 5.677743 6.432854 34 H 4.336685 3.247756 3.159861 4.962318 5.970870 35 O 8.304550 7.105865 7.120286 9.135264 9.634794 36 H 6.730329 5.445183 5.100408 7.332958 8.478153 37 H 7.056957 5.839849 5.962744 7.963218 8.357629 38 H 5.071595 4.091485 4.580800 6.076013 6.076125 39 H 3.984461 2.593733 2.320150 4.650233 5.864746 11 12 13 14 15 11 H 0.000000 12 H 2.460007 0.000000 13 C 5.107016 2.818787 0.000000 14 C 6.460072 4.098241 1.383556 0.000000 15 C 7.392130 5.117391 2.451919 1.413003 0.000000 16 H 7.327563 5.252171 2.711299 2.130629 1.087256 17 C 8.818168 6.486326 3.813903 2.541368 1.472004 18 C 9.385218 6.955362 4.430016 3.068507 2.526199 19 C 10.776060 8.342246 5.809382 4.437394 3.795903 20 C 11.593180 9.214858 6.563158 5.215889 4.286228 21 C 11.153717 8.879193 6.176495 4.934392 3.769469 22 C 9.815218 7.589366 4.898757 3.747817 2.480626 23 H 9.636214 7.560032 4.941019 4.007836 2.673719 24 H 11.944400 9.738945 7.037777 5.860472 4.630677 25 H 12.668710 10.280079 7.636796 6.280678 5.372702 26 H 11.312088 8.854956 6.460072 5.107016 4.670533 27 H 8.854956 6.396574 4.098241 2.818787 2.761101 28 C 6.949922 4.845834 3.151130 2.824256 2.190421 29 C 7.218947 4.987085 3.556954 3.081854 2.835863 30 O 6.149604 4.000972 3.369189 3.369189 3.639544 31 C 5.130790 3.207605 3.081854 3.556954 3.828606 32 O 4.298164 2.777883 3.700861 4.458169 4.917005 33 C 5.686116 3.801570 2.824256 3.151130 2.982450 34 H 5.634832 4.135704 3.500780 3.991214 3.711327 35 O 8.306234 6.023576 4.458169 3.700861 3.349019 36 H 7.860851 5.838793 3.991214 3.500780 2.463047 37 H 6.940104 4.528957 2.126295 1.086835 2.157641 38 H 4.567004 2.251675 1.086835 2.126295 3.414866 39 H 5.541261 3.819247 2.130629 2.711299 2.660775 16 17 18 19 20 16 H 0.000000 17 C 2.147801 0.000000 18 C 3.441628 1.406695 0.000000 19 C 4.578630 2.431094 1.392352 0.000000 20 C 4.799892 2.814880 2.420301 1.396689 0.000000 21 C 3.984461 2.437016 2.793241 2.415350 1.396653 22 C 2.593733 1.406934 2.415955 2.783127 2.414438 23 H 2.320150 2.158848 3.402831 3.871378 3.399125 24 H 4.650233 3.417983 3.879834 3.402587 2.158511 25 H 5.864746 3.901405 3.404160 2.157678 1.086527 26 H 5.541261 3.411378 2.147107 1.086371 2.156594 27 H 3.819247 2.163909 1.084684 2.144021 3.397672 28 C 2.363203 3.002613 3.764808 4.923576 5.413551 29 C 3.456835 3.313893 3.499192 4.610937 5.396506 30 O 4.216445 4.421822 4.544418 5.738919 6.654842 31 C 4.072144 4.930257 5.391321 6.665210 7.434428 32 O 5.103541 6.085649 6.513138 7.801866 8.615945 33 C 2.907495 4.155433 4.958922 6.211782 6.745304 34 H 3.336380 4.893108 5.847938 7.058199 7.447417 35 O 4.119555 3.306092 3.076771 3.935741 4.796818 36 H 2.394721 2.901563 3.821231 4.778413 5.000272 37 H 3.064257 2.764510 2.779976 4.084429 5.071015 38 H 3.780906 4.664027 5.053844 6.419625 7.307817 39 H 2.032128 4.060967 5.180728 6.450776 6.807914 21 22 23 24 25 21 C 0.000000 22 C 1.392334 0.000000 23 H 2.150204 1.088257 0.000000 24 H 1.086602 2.150667 2.472020 0.000000 25 H 2.157768 3.400061 4.297003 2.489487 0.000000 26 H 3.401215 3.869432 4.957690 4.302701 2.486514 27 H 3.877471 3.404258 4.306437 4.964036 4.292015 28 C 4.916121 3.751499 3.786886 5.677743 6.432854 29 C 5.277618 4.337293 4.701248 6.173822 6.353057 30 O 6.574534 5.560334 5.863594 7.495974 7.620214 31 C 7.112882 5.933771 5.988459 7.945872 8.453391 32 O 8.304550 7.105865 7.120286 9.135264 9.634794 33 C 6.184661 4.922197 4.781362 6.908766 7.787140 34 H 6.730329 5.445183 5.100408 7.332958 8.478153 35 O 4.941455 4.286072 4.872645 5.868311 5.648632 36 H 4.336685 3.247756 3.159861 4.962318 5.970870 37 H 5.071595 4.091485 4.580800 6.076013 6.076125 38 H 7.056957 5.839849 5.962744 7.963218 8.357629 39 H 6.012174 4.619980 4.201034 6.627837 7.881399 26 27 28 29 30 26 H 0.000000 27 H 2.460007 0.000000 28 C 5.686116 3.801570 0.000000 29 C 5.130790 3.207605 1.480209 0.000000 30 O 6.149604 4.000972 2.324960 1.399088 0.000000 31 C 7.218947 4.987085 2.325795 2.279702 1.399088 32 O 8.306234 6.023576 3.503442 3.409871 2.270923 33 C 6.949922 4.845834 1.411720 2.325795 2.324960 34 H 7.860851 5.838793 2.218137 3.312386 3.299796 35 O 4.298164 2.777883 2.443240 1.202567 2.270923 36 H 5.634832 4.135704 1.082132 2.217582 3.299796 37 H 4.567004 2.251675 3.574606 3.420419 3.650317 38 H 6.940104 4.528957 4.023148 4.147589 3.650317 39 H 7.327563 5.252171 2.907495 4.072144 4.216445 31 32 33 34 35 31 C 0.000000 32 O 1.202567 0.000000 33 C 1.480209 2.443240 0.000000 34 H 2.217582 2.819954 1.082132 0.000000 35 O 3.409871 4.465958 3.503442 4.451116 0.000000 36 H 3.312386 4.451116 2.218137 2.655711 2.819954 37 H 4.147589 4.993764 4.023148 4.951493 3.762553 38 H 3.420419 3.762553 3.574606 4.255157 4.993764 39 H 3.456835 4.119555 2.363203 2.394721 5.103541 36 37 38 39 36 H 0.000000 37 H 4.255157 0.000000 38 H 4.951493 2.414012 0.000000 39 H 3.336380 3.780906 3.064257 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 -0.835657 0.196571 1.451090 2 6 0 -0.817657 0.165332 2.922652 3 6 0 0.028298 0.986959 3.689516 4 6 0 -0.007253 0.937949 5.080551 5 6 0 -0.878272 0.064057 5.735057 6 6 0 -1.714146 -0.768440 4.987458 7 6 0 -1.679275 -0.719607 3.596418 8 1 0 -2.336689 -1.365710 3.017919 9 1 0 -2.393310 -1.453396 5.487734 10 1 0 -0.900631 0.027337 6.820733 11 1 0 0.656483 1.577061 5.656044 12 1 0 0.733415 1.648809 3.198287 13 6 0 -0.520008 1.345653 0.691778 14 6 0 -0.520008 1.345653 -0.691778 15 6 0 -0.835657 0.196571 -1.451090 16 1 0 -1.564561 -0.482824 -1.016064 17 6 0 -0.817657 0.165332 -2.922652 18 6 0 0.028298 0.986959 -3.689516 19 6 0 -0.007253 0.937949 -5.080551 20 6 0 -0.878272 0.064057 -5.735057 21 6 0 -1.714146 -0.768440 -4.987458 22 6 0 -1.679275 -0.719607 -3.596418 23 1 0 -2.336689 -1.365710 -3.017919 24 1 0 -2.393310 -1.453396 -5.487734 25 1 0 -0.900631 0.027337 -6.820733 26 1 0 0.656483 1.577061 -5.656044 27 1 0 0.733415 1.648809 -3.198287 28 6 0 0.658953 -1.220721 -0.705860 29 6 0 1.889831 -0.522429 -1.139851 30 8 0 2.497181 0.015449 0.000000 31 6 0 1.889831 -0.522429 1.139851 32 8 0 2.369753 -0.377816 2.232979 33 6 0 0.658953 -1.220721 0.705860 34 1 0 0.254672 -2.008558 1.327855 35 8 0 2.369753 -0.377816 -2.232979 36 1 0 0.254672 -2.008558 -1.327855 37 1 0 -0.145003 2.226063 -1.207006 38 1 0 -0.145003 2.226063 1.207006 39 1 0 -1.564561 -0.482824 1.016064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6296780 0.1412216 0.1269063 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 1797.5453172814 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-13362/246442/Gau-14370.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000082 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") 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) = -997.375914366 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 -0.000022388 -0.000124361 0.000030571 2 6 -0.000007426 0.000075752 0.000056475 3 6 -0.000007114 0.000002826 -0.000014535 4 6 -0.000000489 -0.000005554 -0.000007229 5 6 -0.000015453 -0.000000290 -0.000000380 6 6 0.000003797 -0.000002075 0.000013325 7 6 0.000001562 -0.000015798 -0.000011485 8 1 -0.000000759 -0.000007752 0.000001605 9 1 -0.000001888 -0.000006554 0.000001315 10 1 -0.000002736 0.000001635 0.000000636 11 1 0.000000000 0.000005160 -0.000002803 12 1 0.000006348 -0.000002537 -0.000016747 13 6 -0.000001126 0.000070843 0.000071764 14 6 -0.000003213 0.000066411 -0.000075825 15 6 -0.000023137 -0.000125952 -0.000022410 16 1 0.000015775 -0.000007719 -0.000012611 17 6 -0.000009083 0.000072234 -0.000060686 18 6 -0.000006703 0.000003699 0.000014534 19 6 -0.000000280 -0.000005110 0.000007561 20 6 -0.000015436 -0.000000254 0.000000833 21 6 0.000003421 -0.000002874 -0.000013279 22 6 0.000001900 -0.000015081 0.000012363 23 1 -0.000000797 -0.000007834 -0.000001115 24 1 -0.000001918 -0.000006620 -0.000000866 25 1 -0.000002755 0.000001596 -0.000000656 26 1 0.000000075 0.000005319 0.000002487 27 1 0.000006820 -0.000001533 0.000016683 28 6 0.000055941 -0.000001635 -0.000101863 29 6 -0.000021534 -0.000009695 -0.000028268 30 8 0.000028175 0.000034431 -0.000001432 31 6 -0.000020719 -0.000007964 0.000029396 32 8 -0.000013247 0.000011899 0.000031411 33 6 0.000058798 0.000004432 0.000100157 34 1 -0.000006026 0.000029550 0.000005569 35 8 -0.000014139 0.000010004 -0.000031681 36 1 -0.000006206 0.000029168 -0.000007159 37 1 0.000002716 -0.000030824 -0.000013140 38 1 0.000003112 -0.000029982 0.000014884 39 1 0.000016131 -0.000006962 0.000012601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125952 RMS 0.000031326 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 0.000128809 RMS 0.000019036 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 1 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02217 0.00711 0.00918 0.01187 0.01198 Eigenvalues --- 0.01364 0.01673 0.01702 0.01780 0.02011 Eigenvalues --- 0.02035 0.02079 0.02080 0.02097 0.02098 Eigenvalues --- 0.02130 0.02132 0.02136 0.02137 0.02138 Eigenvalues --- 0.02149 0.02150 0.02164 0.02164 0.02168 Eigenvalues --- 0.02168 0.02247 0.02315 0.03198 0.03576 Eigenvalues --- 0.03668 0.04302 0.04418 0.04723 0.05200 Eigenvalues --- 0.05787 0.06389 0.06995 0.07484 0.07867 Eigenvalues --- 0.07945 0.09463 0.11512 0.12069 0.12189 Eigenvalues --- 0.15310 0.15753 0.15886 0.15994 0.15998 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.17532 0.20408 Eigenvalues --- 0.21999 0.22000 0.22000 0.22001 0.23067 Eigenvalues --- 0.23467 0.23467 0.24997 0.24997 0.25000 Eigenvalues --- 0.25088 0.32474 0.34019 0.35016 0.35016 Eigenvalues --- 0.35163 0.35163 0.35209 0.35209 0.35218 Eigenvalues --- 0.35218 0.35235 0.35235 0.35272 0.35276 Eigenvalues --- 0.35441 0.35446 0.35878 0.35885 0.36033 Eigenvalues --- 0.36063 0.38843 0.41017 0.41232 0.41233 Eigenvalues --- 0.41776 0.41777 0.43351 0.44440 0.44884 Eigenvalues --- 0.44992 0.44993 0.45412 0.45415 0.46354 Eigenvalues --- 0.46354 0.46487 0.46975 0.46975 1.03323 Eigenvalues --- 1.03325 Eigenvectors required to have negative eigenvalues: R22 R3 D108 D106 D11 1 -0.54357 -0.54357 -0.16990 0.16990 -0.15377 D50 D53 D12 D119 D100 1 0.15377 0.13939 -0.13939 -0.13635 0.13635 RFO step: Lambda0=4.919870609D-08 Lambda=-5.77093019D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096588 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.30D-08 for atom 35. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78168 0.00002 0.00000 0.00004 0.00004 2.78173 R2 2.67019 0.00004 0.00000 -0.00002 -0.00002 2.67017 R3 4.13930 -0.00003 0.00000 0.00048 0.00048 4.13977 R4 2.05462 -0.00002 0.00000 -0.00007 -0.00007 2.05454 R5 2.65827 -0.00003 0.00000 -0.00005 -0.00005 2.65822 R6 2.65872 0.00000 0.00000 -0.00001 -0.00001 2.65871 R7 2.63116 0.00000 0.00000 -0.00001 -0.00001 2.63116 R8 2.04976 0.00001 0.00000 0.00004 0.00004 2.04979 R9 2.63936 0.00001 0.00000 0.00003 0.00003 2.63939 R10 2.05294 0.00000 0.00000 0.00000 0.00000 2.05294 R11 2.63929 -0.00001 0.00000 -0.00001 -0.00001 2.63928 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.63113 0.00001 0.00000 0.00002 0.00002 2.63115 R14 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R15 2.05651 0.00000 0.00000 -0.00001 -0.00001 2.05650 R16 2.61454 0.00013 0.00000 0.00035 0.00035 2.61489 R17 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 R18 2.67019 0.00004 0.00000 -0.00002 -0.00002 2.67017 R19 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 R20 2.05462 -0.00002 0.00000 -0.00007 -0.00007 2.05454 R21 2.78168 0.00002 0.00000 0.00004 0.00004 2.78173 R22 4.13930 -0.00003 0.00000 0.00048 0.00048 4.13977 R23 2.65827 -0.00003 0.00000 -0.00005 -0.00005 2.65822 R24 2.65872 0.00000 0.00000 -0.00001 -0.00001 2.65871 R25 2.63116 0.00000 0.00000 -0.00001 -0.00001 2.63116 R26 2.04976 0.00001 0.00000 0.00004 0.00004 2.04979 R27 2.63936 0.00001 0.00000 0.00003 0.00003 2.63939 R28 2.05294 0.00000 0.00000 0.00000 0.00000 2.05294 R29 2.63929 -0.00001 0.00000 -0.00001 -0.00001 2.63928 R30 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R31 2.63113 0.00001 0.00000 0.00002 0.00002 2.63115 R32 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R33 2.05651 0.00000 0.00000 -0.00001 -0.00001 2.05650 R34 2.79719 -0.00003 0.00000 -0.00014 -0.00014 2.79705 R35 2.66776 0.00013 0.00000 0.00018 0.00018 2.66795 R36 2.04493 0.00000 0.00000 0.00000 0.00000 2.04494 R37 2.64389 0.00005 0.00000 0.00015 0.00015 2.64404 R38 2.27252 0.00002 0.00000 0.00003 0.00003 2.27256 R39 2.64389 0.00005 0.00000 0.00015 0.00015 2.64404 R40 2.27252 0.00002 0.00000 0.00003 0.00003 2.27256 R41 2.79719 -0.00003 0.00000 -0.00014 -0.00014 2.79705 R42 2.04493 0.00000 0.00000 0.00000 0.00000 2.04494 A1 2.15525 -0.00002 0.00000 -0.00021 -0.00021 2.15504 A2 1.89446 0.00005 0.00000 0.00047 0.00047 1.89493 A3 1.97679 0.00001 0.00000 0.00002 0.00002 1.97681 A4 1.76291 -0.00002 0.00000 -0.00017 -0.00017 1.76274 A5 2.02964 0.00000 0.00000 0.00015 0.00015 2.02978 A6 1.48770 0.00000 0.00000 -0.00021 -0.00021 1.48749 A7 2.14117 -0.00005 0.00000 -0.00018 -0.00018 2.14099 A8 2.07671 0.00003 0.00000 0.00011 0.00011 2.07682 A9 2.06531 0.00002 0.00000 0.00007 0.00007 2.06538 A10 2.10450 -0.00001 0.00000 -0.00005 -0.00005 2.10445 A11 2.09491 -0.00001 0.00000 -0.00005 -0.00005 2.09485 A12 2.08349 0.00002 0.00000 0.00010 0.00010 2.08359 A13 2.10147 0.00000 0.00000 0.00001 0.00001 2.10148 A14 2.08625 0.00000 0.00000 -0.00003 -0.00003 2.08623 A15 2.09540 0.00000 0.00000 0.00002 0.00002 2.09541 A16 2.08903 0.00000 0.00000 0.00001 0.00001 2.08904 A17 2.09697 0.00000 0.00000 0.00001 0.00001 2.09697 A18 2.09717 0.00000 0.00000 -0.00002 -0.00002 2.09715 A19 2.09311 0.00000 0.00000 -0.00002 -0.00002 2.09309 A20 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A21 2.09179 0.00000 0.00000 0.00001 0.00001 2.09180 A22 2.11279 -0.00001 0.00000 -0.00003 -0.00003 2.11276 A23 2.08153 0.00000 0.00000 0.00002 0.00002 2.08155 A24 2.08879 0.00000 0.00000 0.00001 0.00001 2.08880 A25 2.13812 0.00001 0.00000 0.00026 0.00026 2.13837 A26 2.07270 -0.00003 0.00000 -0.00032 -0.00032 2.07237 A27 2.06470 0.00001 0.00000 -0.00002 -0.00002 2.06467 A28 2.13812 0.00001 0.00000 0.00026 0.00026 2.13837 A29 2.06470 0.00001 0.00000 -0.00002 -0.00002 2.06467 A30 2.07270 -0.00003 0.00000 -0.00032 -0.00032 2.07237 A31 2.02964 0.00000 0.00000 0.00015 0.00015 2.02978 A32 2.15525 -0.00002 0.00000 -0.00021 -0.00021 2.15504 A33 1.76291 -0.00002 0.00000 -0.00017 -0.00017 1.76274 A34 1.97679 0.00001 0.00000 0.00002 0.00002 1.97681 A35 1.48770 0.00000 0.00000 -0.00021 -0.00021 1.48749 A36 1.89446 0.00005 0.00000 0.00047 0.00047 1.89493 A37 2.14117 -0.00005 0.00000 -0.00018 -0.00018 2.14099 A38 2.07671 0.00003 0.00000 0.00011 0.00011 2.07682 A39 2.06531 0.00002 0.00000 0.00007 0.00007 2.06538 A40 2.10450 -0.00001 0.00000 -0.00005 -0.00005 2.10445 A41 2.09491 -0.00001 0.00000 -0.00005 -0.00005 2.09485 A42 2.08349 0.00002 0.00000 0.00010 0.00010 2.08359 A43 2.10147 0.00000 0.00000 0.00001 0.00001 2.10148 A44 2.08625 0.00000 0.00000 -0.00003 -0.00003 2.08623 A45 2.09540 0.00000 0.00000 0.00002 0.00002 2.09541 A46 2.08903 0.00000 0.00000 0.00001 0.00001 2.08904 A47 2.09697 0.00000 0.00000 0.00001 0.00001 2.09697 A48 2.09717 0.00000 0.00000 -0.00002 -0.00002 2.09715 A49 2.09311 0.00000 0.00000 -0.00002 -0.00002 2.09309 A50 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A51 2.09179 0.00000 0.00000 0.00001 0.00001 2.09180 A52 2.11279 -0.00001 0.00000 -0.00003 -0.00003 2.11276 A53 2.08153 0.00000 0.00000 0.00002 0.00002 2.08155 A54 2.08879 0.00000 0.00000 0.00001 0.00001 2.08880 A55 1.73393 -0.00001 0.00000 -0.00011 -0.00011 1.73381 A56 1.91795 0.00002 0.00000 0.00013 0.00013 1.91808 A57 1.59140 -0.00002 0.00000 -0.00050 -0.00050 1.59089 A58 1.86836 0.00000 0.00000 0.00004 0.00004 1.86841 A59 2.07784 0.00000 0.00000 0.00021 0.00021 2.07806 A60 2.18314 0.00001 0.00000 0.00006 0.00006 2.18320 A61 1.87914 -0.00001 0.00000 -0.00012 -0.00012 1.87902 A62 2.28511 -0.00003 0.00000 -0.00008 -0.00008 2.28503 A63 2.11893 0.00004 0.00000 0.00020 0.00020 2.11912 A64 1.90446 0.00002 0.00000 0.00005 0.00005 1.90451 A65 2.11893 0.00004 0.00000 0.00020 0.00020 2.11912 A66 1.87914 -0.00001 0.00000 -0.00012 -0.00012 1.87902 A67 2.28511 -0.00003 0.00000 -0.00008 -0.00008 2.28503 A68 1.91795 0.00002 0.00000 0.00013 0.00013 1.91808 A69 1.73393 -0.00001 0.00000 -0.00011 -0.00011 1.73381 A70 1.59140 -0.00002 0.00000 -0.00050 -0.00050 1.59089 A71 1.86836 0.00000 0.00000 0.00004 0.00004 1.86841 A72 2.18314 0.00001 0.00000 0.00006 0.00006 2.18320 A73 2.07784 0.00000 0.00000 0.00021 0.00021 2.07806 D1 -0.50522 -0.00001 0.00000 -0.00104 -0.00104 -0.50626 D2 2.63602 0.00000 0.00000 -0.00082 -0.00082 2.63520 D3 1.54740 -0.00001 0.00000 -0.00100 -0.00100 1.54640 D4 -1.59455 -0.00001 0.00000 -0.00077 -0.00077 -1.59532 D5 -3.11606 0.00001 0.00000 -0.00102 -0.00102 -3.11708 D6 0.02518 0.00001 0.00000 -0.00080 -0.00080 0.02439 D7 3.12071 0.00002 0.00000 0.00017 0.00017 3.12088 D8 0.11430 0.00003 0.00000 0.00095 0.00095 0.11525 D9 1.00638 -0.00001 0.00000 -0.00018 -0.00018 1.00620 D10 -2.00004 0.00000 0.00000 0.00060 0.00060 -1.99944 D11 -0.56620 0.00001 0.00000 0.00011 0.00011 -0.56609 D12 2.71057 0.00002 0.00000 0.00089 0.00089 2.71146 D13 3.13422 0.00002 0.00000 0.00037 0.00037 3.13459 D14 -1.19318 0.00002 0.00000 0.00040 0.00040 -1.19278 D15 0.89617 0.00001 0.00000 0.00051 0.00051 0.89668 D16 -0.85985 0.00001 0.00000 0.00027 0.00027 -0.85958 D17 1.09593 0.00001 0.00000 0.00031 0.00031 1.09623 D18 -3.09791 0.00001 0.00000 0.00041 0.00041 -3.09750 D19 1.16273 0.00001 0.00000 0.00039 0.00039 1.16312 D20 3.11851 0.00001 0.00000 0.00042 0.00042 3.11893 D21 -1.07533 0.00001 0.00000 0.00052 0.00052 -1.07480 D22 3.12205 0.00000 0.00000 0.00009 0.00009 3.12213 D23 -0.04577 0.00000 0.00000 -0.00008 -0.00008 -0.04586 D24 -0.01920 0.00000 0.00000 -0.00014 -0.00014 -0.01934 D25 3.09617 -0.00001 0.00000 -0.00030 -0.00030 3.09586 D26 -3.12226 0.00000 0.00000 0.00003 0.00003 -3.12224 D27 0.00556 0.00000 0.00000 -0.00004 -0.00004 0.00552 D28 0.01900 0.00001 0.00000 0.00024 0.00024 0.01924 D29 -3.13637 0.00000 0.00000 0.00018 0.00018 -3.13619 D30 0.00784 0.00000 0.00000 -0.00007 -0.00007 0.00777 D31 3.13721 0.00000 0.00000 0.00000 0.00000 3.13721 D32 -3.10769 0.00000 0.00000 0.00010 0.00010 -3.10760 D33 0.02167 0.00000 0.00000 0.00017 0.00017 0.02184 D34 0.00427 0.00000 0.00000 0.00018 0.00018 0.00445 D35 3.13870 0.00000 0.00000 0.00013 0.00013 3.13884 D36 -3.12503 0.00000 0.00000 0.00011 0.00011 -3.12492 D37 0.00940 0.00000 0.00000 0.00007 0.00007 0.00946 D38 -0.00455 0.00000 0.00000 -0.00007 -0.00007 -0.00462 D39 3.13888 0.00000 0.00000 -0.00010 -0.00010 3.13879 D40 -3.13897 0.00000 0.00000 -0.00003 -0.00003 -3.13900 D41 0.00446 0.00000 0.00000 -0.00006 -0.00006 0.00440 D42 -0.00730 0.00000 0.00000 -0.00014 -0.00014 -0.00744 D43 -3.13507 0.00000 0.00000 -0.00007 -0.00007 -3.13514 D44 3.13246 0.00000 0.00000 -0.00011 -0.00011 3.13234 D45 0.00470 0.00000 0.00000 -0.00005 -0.00005 0.00465 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.00701 0.00001 0.00000 0.00080 0.00080 -3.00621 D48 3.00701 -0.00001 0.00000 -0.00080 -0.00080 3.00621 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.56620 -0.00001 0.00000 -0.00011 -0.00011 0.56609 D51 -3.12071 -0.00002 0.00000 -0.00017 -0.00017 -3.12088 D52 -1.00638 0.00001 0.00000 0.00018 0.00018 -1.00620 D53 -2.71057 -0.00002 0.00000 -0.00089 -0.00089 -2.71146 D54 -0.11430 -0.00003 0.00000 -0.00095 -0.00095 -0.11525 D55 2.00004 0.00000 0.00000 -0.00060 -0.00060 1.99944 D56 0.50522 0.00001 0.00000 0.00104 0.00104 0.50626 D57 -2.63602 0.00000 0.00000 0.00082 0.00082 -2.63520 D58 3.11606 -0.00001 0.00000 0.00102 0.00102 3.11708 D59 -0.02518 -0.00001 0.00000 0.00080 0.00080 -0.02439 D60 -1.54740 0.00001 0.00000 0.00100 0.00100 -1.54640 D61 1.59455 0.00001 0.00000 0.00077 0.00077 1.59532 D62 -1.09593 -0.00001 0.00000 -0.00031 -0.00031 -1.09623 D63 0.85985 -0.00001 0.00000 -0.00027 -0.00027 0.85958 D64 3.09791 -0.00001 0.00000 -0.00041 -0.00041 3.09750 D65 -3.11851 -0.00001 0.00000 -0.00042 -0.00042 -3.11893 D66 -1.16273 -0.00001 0.00000 -0.00039 -0.00039 -1.16312 D67 1.07533 -0.00001 0.00000 -0.00052 -0.00052 1.07480 D68 1.19318 -0.00002 0.00000 -0.00040 -0.00040 1.19278 D69 -3.13422 -0.00002 0.00000 -0.00037 -0.00037 -3.13459 D70 -0.89617 -0.00001 0.00000 -0.00051 -0.00051 -0.89668 D71 -3.12205 0.00000 0.00000 -0.00009 -0.00009 -3.12213 D72 0.04577 0.00000 0.00000 0.00008 0.00008 0.04586 D73 0.01920 0.00000 0.00000 0.00014 0.00014 0.01934 D74 -3.09617 0.00001 0.00000 0.00030 0.00030 -3.09586 D75 3.12226 0.00000 0.00000 -0.00003 -0.00003 3.12224 D76 -0.00556 0.00000 0.00000 0.00004 0.00004 -0.00552 D77 -0.01900 -0.00001 0.00000 -0.00024 -0.00024 -0.01924 D78 3.13637 0.00000 0.00000 -0.00018 -0.00018 3.13619 D79 -0.00784 0.00000 0.00000 0.00007 0.00007 -0.00777 D80 -3.13721 0.00000 0.00000 0.00000 0.00000 -3.13721 D81 3.10769 0.00000 0.00000 -0.00010 -0.00010 3.10760 D82 -0.02167 0.00000 0.00000 -0.00017 -0.00017 -0.02184 D83 -0.00427 0.00000 0.00000 -0.00018 -0.00018 -0.00445 D84 -3.13870 0.00000 0.00000 -0.00013 -0.00013 -3.13884 D85 3.12503 0.00000 0.00000 -0.00011 -0.00011 3.12492 D86 -0.00940 0.00000 0.00000 -0.00007 -0.00007 -0.00946 D87 0.00455 0.00000 0.00000 0.00007 0.00007 0.00462 D88 -3.13888 0.00000 0.00000 0.00010 0.00010 -3.13879 D89 3.13897 0.00000 0.00000 0.00003 0.00003 3.13900 D90 -0.00446 0.00000 0.00000 0.00006 0.00006 -0.00440 D91 0.00730 0.00000 0.00000 0.00014 0.00014 0.00744 D92 3.13507 0.00000 0.00000 0.00007 0.00007 3.13514 D93 -3.13246 0.00000 0.00000 0.00011 0.00011 -3.13234 D94 -0.00470 0.00000 0.00000 0.00005 0.00005 -0.00465 D95 1.86802 0.00001 0.00000 -0.00012 -0.00012 1.86790 D96 -1.26961 0.00002 0.00000 -0.00006 -0.00006 -1.26967 D97 -0.12647 0.00000 0.00000 -0.00022 -0.00022 -0.12669 D98 3.01909 0.00000 0.00000 -0.00016 -0.00016 3.01892 D99 -2.72881 -0.00002 0.00000 -0.00073 -0.00073 -2.72953 D100 0.41675 -0.00001 0.00000 -0.00066 -0.00066 0.41609 D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 -1.86670 0.00001 0.00000 0.00006 0.00006 -1.86665 D103 1.85553 0.00000 0.00000 -0.00054 -0.00054 1.85499 D104 1.86670 -0.00001 0.00000 -0.00006 -0.00006 1.86665 D105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D106 -2.56095 -0.00001 0.00000 -0.00060 -0.00060 -2.56155 D107 -1.85553 0.00000 0.00000 0.00054 0.00054 -1.85499 D108 2.56095 0.00001 0.00000 0.00060 0.00060 2.56155 D109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D110 0.20949 0.00001 0.00000 0.00038 0.00038 0.20987 D111 -2.93561 0.00000 0.00000 0.00033 0.00033 -2.93529 D112 2.93561 0.00000 0.00000 -0.00033 -0.00033 2.93529 D113 -0.20949 -0.00001 0.00000 -0.00038 -0.00038 -0.20987 D114 -1.86802 -0.00001 0.00000 0.00012 0.00012 -1.86790 D115 0.12647 0.00000 0.00000 0.00022 0.00022 0.12669 D116 2.72881 0.00002 0.00000 0.00073 0.00073 2.72953 D117 1.26961 -0.00002 0.00000 0.00006 0.00006 1.26967 D118 -3.01909 0.00000 0.00000 0.00016 0.00016 -3.01892 D119 -0.41675 0.00001 0.00000 0.00066 0.00066 -0.41609 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003019 0.001800 NO RMS Displacement 0.000966 0.001200 YES Predicted change in Energy=-2.639461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015324 -0.035314 -0.012515 2 6 0 -0.003452 -0.025410 1.459430 3 6 0 1.186758 -0.023159 2.209169 4 6 0 1.147293 0.009649 3.600571 5 6 0 -0.076848 0.031480 4.272725 6 6 0 -1.267373 0.014878 3.542661 7 6 0 -1.228521 -0.017698 2.151241 8 1 0 -2.158581 -0.024440 1.586227 9 1 0 -2.224530 0.029001 4.056820 10 1 0 -0.102760 0.054470 5.358701 11 1 0 2.076827 0.006720 4.162849 12 1 0 2.145932 -0.071874 1.704994 13 6 0 1.010482 0.528471 -0.803983 14 6 0 0.990926 0.486939 -2.186961 15 6 0 -0.056353 -0.122445 -2.913882 16 1 0 -1.045962 -0.072350 -2.466441 17 6 0 -0.086078 -0.200880 -4.383517 18 6 0 1.082474 -0.244624 -5.165365 19 6 0 1.003688 -0.295320 -6.554557 20 6 0 -0.238971 -0.312816 -7.191958 21 6 0 -1.408381 -0.284577 -6.428872 22 6 0 -1.330208 -0.233648 -5.039657 23 1 0 -2.243929 -0.205690 -4.449208 24 1 0 -2.379693 -0.300516 -6.915705 25 1 0 -0.295572 -0.354999 -8.276191 26 1 0 1.916969 -0.332767 -7.141683 27 1 0 2.055550 -0.263817 -4.686475 28 6 0 0.004858 -2.158432 -2.107620 29 6 0 1.361917 -2.551008 -2.549288 30 8 0 2.187685 -2.567448 -1.419907 31 6 0 1.394139 -2.482578 -0.270670 32 8 0 1.850552 -2.687896 0.822830 33 6 0 0.024812 -2.116057 -0.696580 34 1 0 -0.809906 -2.366017 -0.054880 35 8 0 1.787429 -2.821948 -3.640957 36 1 0 -0.847443 -2.445732 -2.709329 37 1 0 1.872230 0.825946 -2.725096 38 1 0 1.906350 0.898406 -0.312269 39 1 0 -1.017221 -0.011314 -0.434019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472027 0.000000 3 C 2.526070 1.406667 0.000000 4 C 3.795799 2.431033 1.392348 0.000000 5 C 4.286202 2.814827 2.420320 1.396706 0.000000 6 C 3.769539 2.437000 2.793279 2.415365 1.396645 7 C 2.480725 1.406931 2.415979 2.783127 2.414428 8 H 2.673882 2.158856 3.402845 3.871375 3.399119 9 H 4.630790 3.417979 3.879874 3.402606 2.158508 10 H 5.372677 3.901352 3.404179 2.157698 1.086528 11 H 4.670389 3.411315 2.147087 1.086370 2.156618 12 H 2.760834 2.163866 1.084703 2.144093 3.397746 13 C 1.412995 2.541238 3.068298 4.437115 5.215578 14 C 2.452244 3.814113 4.429955 5.809284 6.563164 15 C 2.902965 4.374709 5.272649 6.626032 7.188284 16 H 2.661830 4.062203 5.181581 6.451800 6.809282 17 C 4.374709 5.846165 6.716785 8.081533 8.659365 18 C 5.272649 6.716785 7.378595 8.769862 9.513033 19 C 6.626032 8.081533 8.769862 10.160721 10.885972 20 C 7.188284 8.659365 9.513033 10.885972 11.470998 21 C 6.570569 8.016627 9.023239 10.354118 10.788746 22 C 5.200040 6.636399 7.676256 8.991704 9.400089 23 H 4.967892 6.321728 7.492457 8.737602 8.990250 24 H 7.301686 8.710058 9.801012 11.096301 11.427786 25 H 8.274604 9.745578 10.594819 11.969640 12.556771 26 H 7.392379 8.818256 9.384428 10.775233 11.592958 27 H 5.117288 6.486022 6.954324 8.341153 9.214206 28 C 2.982868 4.156164 4.958925 6.212018 6.746198 29 C 3.828932 4.930791 5.391067 6.665117 7.434994 30 O 3.639465 4.421948 4.543727 5.738383 6.654968 31 C 2.835900 3.314240 3.498764 4.610709 5.396919 32 O 3.348952 3.306270 3.076261 3.935373 4.797046 33 C 2.190673 3.003329 3.764800 4.923829 5.414448 34 H 2.462789 2.902059 3.821200 4.778780 5.001353 35 O 4.917401 6.086200 6.512910 7.801758 8.616492 36 H 3.711515 4.893755 5.847945 7.058520 7.448455 37 H 3.415074 4.664038 5.053496 6.419185 7.307502 38 H 2.157433 2.764000 2.779342 4.083671 5.070188 39 H 1.087217 2.147808 3.441527 4.578589 4.799956 6 7 8 9 10 6 C 0.000000 7 C 1.392344 0.000000 8 H 2.150217 1.088255 0.000000 9 H 1.086604 2.150685 2.472050 0.000000 10 H 2.157751 3.400051 4.296997 2.489468 0.000000 11 H 3.401231 3.869430 4.957685 4.302722 2.486552 12 H 3.877525 3.404263 4.306413 4.964091 4.292103 13 C 4.934138 3.747637 4.007715 5.860220 6.280339 14 C 6.176676 4.899040 4.941442 7.038015 7.636765 15 C 6.570569 5.200040 4.967892 7.301686 8.274604 16 H 6.013812 4.621612 4.202896 6.629647 7.882801 17 C 8.016627 6.636399 6.321728 8.710058 9.745578 18 C 9.023239 7.676256 7.492457 9.801012 10.594819 19 C 10.354118 8.991704 8.737602 11.096301 11.969640 20 C 10.788746 9.400089 8.990250 11.427786 12.556771 21 C 9.977025 8.586146 8.054333 10.522080 11.864505 22 C 8.586146 7.194858 6.680742 9.144107 10.474516 23 H 8.054333 6.680742 6.038759 8.509287 10.042279 24 H 10.522080 9.144107 8.509287 10.978568 12.488854 25 H 11.864505 10.474516 10.042279 12.488854 13.642401 26 H 11.154196 9.815895 9.637509 11.945265 12.668419 27 H 8.879086 7.589470 7.560622 9.739098 10.279356 28 C 6.186075 4.923602 4.783189 6.910525 7.788097 29 C 7.113985 5.934896 5.989986 7.947308 8.453997 30 O 6.575175 5.561006 5.864620 7.496915 7.620375 31 C 5.278488 4.338160 4.702375 6.174946 6.353514 32 O 4.942057 4.286644 4.873389 5.869115 5.648904 33 C 4.917499 3.752871 3.788572 5.679404 6.433809 34 H 4.338230 3.249124 3.161509 4.964206 5.972074 35 O 8.305647 7.106991 7.121833 9.136711 9.635374 36 H 6.731889 5.446624 5.102308 7.334947 8.479309 37 H 7.056892 5.839953 5.963062 7.963225 8.357244 38 H 5.070860 4.090909 4.580349 6.075275 6.075249 39 H 3.984627 2.593888 2.320403 4.650468 5.864825 11 12 13 14 15 11 H 0.000000 12 H 2.460082 0.000000 13 C 5.106735 2.818622 0.000000 14 C 6.459867 4.098003 1.383739 0.000000 15 C 7.392379 5.117288 2.452244 1.412995 0.000000 16 H 7.328407 5.252529 2.711773 2.130686 1.087217 17 C 8.818256 6.486022 3.814113 2.541238 1.472027 18 C 9.384428 6.954324 4.429955 3.068298 2.526070 19 C 10.775233 8.341153 5.809284 4.437115 3.795799 20 C 11.592958 9.214206 6.563164 5.215578 4.286202 21 C 11.154196 8.879086 6.176676 4.934138 3.769539 22 C 9.815895 7.589470 4.899040 3.747637 2.480725 23 H 9.637509 7.560622 4.941442 4.007715 2.673882 24 H 11.945265 9.739098 7.038015 5.860220 4.630790 25 H 12.668419 10.279356 7.636765 6.280339 5.372677 26 H 11.310758 8.853484 6.459867 5.106735 4.670389 27 H 8.853484 6.394990 4.098003 2.818622 2.760834 28 C 6.949800 4.844992 3.151221 2.824289 2.190673 29 C 7.218438 4.985950 3.557075 3.081888 2.835900 30 O 6.148642 3.999330 3.368959 3.368959 3.639465 31 C 5.130182 3.206234 3.081888 3.557075 3.828932 32 O 4.297427 2.776514 3.700980 4.458404 4.917401 33 C 5.686036 3.800710 2.824289 3.151221 2.982868 34 H 5.634923 4.134880 3.500433 3.991004 3.711515 35 O 8.305691 6.022510 4.458404 3.700980 3.348952 36 H 7.860834 5.837958 3.991004 3.500433 2.462789 37 H 6.939509 4.528432 2.126447 1.086836 2.157433 38 H 4.566273 2.251265 1.086836 2.126447 3.415074 39 H 5.541179 3.818978 2.130686 2.711773 2.661830 16 17 18 19 20 16 H 0.000000 17 C 2.147808 0.000000 18 C 3.441527 1.406667 0.000000 19 C 4.578589 2.431033 1.392348 0.000000 20 C 4.799956 2.814827 2.420320 1.396706 0.000000 21 C 3.984627 2.437000 2.793279 2.415365 1.396645 22 C 2.593888 1.406931 2.415979 2.783127 2.414428 23 H 2.320403 2.158856 3.402845 3.871375 3.399119 24 H 4.650468 3.417979 3.879874 3.402606 2.158508 25 H 5.864825 3.901352 3.404179 2.157698 1.086528 26 H 5.541179 3.411315 2.147087 1.086370 2.156618 27 H 3.818978 2.163866 1.084703 2.144093 3.397746 28 C 2.363200 3.003329 3.764800 4.923829 5.414448 29 C 3.456658 3.314240 3.498764 4.610709 5.396919 30 O 4.216304 4.421948 4.543727 5.738383 6.654968 31 C 4.072432 4.930791 5.391067 6.665117 7.434994 32 O 5.103937 6.086200 6.512910 7.801758 8.616492 33 C 2.907869 4.156164 4.958925 6.212018 6.746198 34 H 3.336503 4.893755 5.847945 7.058520 7.448455 35 O 4.119209 3.306270 3.076261 3.935373 4.797046 36 H 2.394023 2.902059 3.821200 4.778780 5.001353 37 H 3.064259 2.764000 2.779342 4.083671 5.070188 38 H 3.781398 4.664038 5.053496 6.419185 7.307502 39 H 2.033541 4.062203 5.181581 6.451800 6.809282 21 22 23 24 25 21 C 0.000000 22 C 1.392344 0.000000 23 H 2.150217 1.088255 0.000000 24 H 1.086604 2.150685 2.472050 0.000000 25 H 2.157751 3.400051 4.296997 2.489468 0.000000 26 H 3.401231 3.869430 4.957685 4.302722 2.486552 27 H 3.877525 3.404263 4.306413 4.964091 4.292103 28 C 4.917499 3.752871 3.788572 5.679404 6.433809 29 C 5.278488 4.338160 4.702375 6.174946 6.353514 30 O 6.575175 5.561006 5.864620 7.496915 7.620375 31 C 7.113985 5.934896 5.989986 7.947308 8.453997 32 O 8.305647 7.106991 7.121833 9.136711 9.635374 33 C 6.186075 4.923602 4.783189 6.910525 7.788097 34 H 6.731889 5.446624 5.102308 7.334947 8.479309 35 O 4.942057 4.286644 4.873389 5.869115 5.648904 36 H 4.338230 3.249124 3.161509 4.964206 5.972074 37 H 5.070860 4.090909 4.580349 6.075275 6.075249 38 H 7.056892 5.839953 5.963062 7.963225 8.357244 39 H 6.013812 4.621612 4.202896 6.629647 7.882801 26 27 28 29 30 26 H 0.000000 27 H 2.460082 0.000000 28 C 5.686036 3.800710 0.000000 29 C 5.130182 3.206234 1.480133 0.000000 30 O 6.148642 3.999330 2.324860 1.399165 0.000000 31 C 7.218438 4.985950 2.325845 2.279872 1.399165 32 O 8.305691 6.022510 3.503491 3.410085 2.271131 33 C 6.949800 4.844992 1.411817 2.325845 2.324860 34 H 7.860834 5.837958 2.218259 3.312568 3.299913 35 O 4.297427 2.776514 2.443140 1.202585 2.271131 36 H 5.634923 4.134880 1.082134 2.217649 3.299913 37 H 4.566273 2.251265 3.574194 3.419816 3.649405 38 H 6.939509 4.528432 4.022836 4.147181 3.649405 39 H 7.328407 5.252529 2.907869 4.072432 4.216304 31 32 33 34 35 31 C 0.000000 32 O 1.202585 0.000000 33 C 1.480133 2.443140 0.000000 34 H 2.217649 2.819932 1.082134 0.000000 35 O 3.410085 4.466245 3.503491 4.451288 0.000000 36 H 3.312568 4.451288 2.218259 2.655911 2.819932 37 H 4.147181 4.993529 4.022836 4.951013 3.762063 38 H 3.419816 3.762063 3.574194 4.254498 4.993529 39 H 3.456658 4.119209 2.363200 2.394023 5.103937 36 37 38 39 36 H 0.000000 37 H 4.254498 0.000000 38 H 4.951013 2.414156 0.000000 39 H 3.336503 3.781398 3.064259 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 -0.835846 0.195380 1.451482 2 6 0 -0.817840 0.164870 2.923083 3 6 0 0.028472 0.986687 3.689297 4 6 0 -0.006875 0.938441 5.080360 5 6 0 -0.878101 0.065201 5.735499 6 6 0 -1.714241 -0.767565 4.988513 7 6 0 -1.679490 -0.719591 3.597429 8 1 0 -2.337052 -1.365942 3.019380 9 1 0 -2.393493 -1.452074 5.489284 10 1 0 -0.900386 0.029169 6.821200 11 1 0 0.657140 1.577689 5.655379 12 1 0 0.733781 1.647935 3.197495 13 6 0 -0.520961 1.344463 0.691870 14 6 0 -0.520961 1.344463 -0.691870 15 6 0 -0.835846 0.195380 -1.451482 16 1 0 -1.564240 -0.484699 -1.016770 17 6 0 -0.817840 0.164870 -2.923083 18 6 0 0.028472 0.986687 -3.689297 19 6 0 -0.006875 0.938441 -5.080360 20 6 0 -0.878101 0.065201 -5.735499 21 6 0 -1.714241 -0.767565 -4.988513 22 6 0 -1.679490 -0.719591 -3.597429 23 1 0 -2.337052 -1.365942 -3.019380 24 1 0 -2.393493 -1.452074 -5.489284 25 1 0 -0.900386 0.029169 -6.821200 26 1 0 0.657140 1.577689 -5.655379 27 1 0 0.733781 1.647935 -3.197495 28 6 0 0.659643 -1.221193 -0.705908 29 6 0 1.890019 -0.522204 -1.139936 30 8 0 2.496845 0.016287 0.000000 31 6 0 1.890019 -0.522204 1.139936 32 8 0 2.369826 -0.377497 2.233123 33 6 0 0.659643 -1.221193 0.705908 34 1 0 0.255379 -2.009001 1.327955 35 8 0 2.369826 -0.377497 -2.233123 36 1 0 0.255379 -2.009001 -1.327955 37 1 0 -0.145790 2.224815 -1.207078 38 1 0 -0.145790 2.224815 1.207078 39 1 0 -1.564240 -0.484699 1.016770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6296959 0.1412012 0.1268837 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 1797.4870390716 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-13362/246442/Gau-14370.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000047 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) = -997.375914645 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 -0.000008349 -0.000028282 -0.000010211 2 6 -0.000010123 0.000022381 0.000017367 3 6 0.000004592 0.000001348 0.000001875 4 6 0.000001878 0.000005413 0.000000982 5 6 -0.000002393 -0.000002687 -0.000002116 6 6 0.000002681 -0.000001298 0.000003233 7 6 0.000002273 -0.000011174 -0.000012230 8 1 -0.000000867 -0.000005886 0.000000284 9 1 -0.000000776 -0.000006851 -0.000000352 10 1 -0.000000243 -0.000001064 -0.000000038 11 1 -0.000001412 0.000004676 0.000001281 12 1 -0.000002365 0.000004822 0.000002011 13 6 -0.000004584 0.000008245 -0.000023097 14 6 -0.000003937 0.000009620 0.000022681 15 6 -0.000008033 -0.000027612 0.000012121 16 1 -0.000006214 0.000002822 0.000009527 17 6 -0.000010628 0.000021308 -0.000018386 18 6 0.000004536 0.000001229 -0.000002081 19 6 0.000001845 0.000005342 -0.000001358 20 6 -0.000002330 -0.000002553 0.000002340 21 6 0.000002590 -0.000001492 -0.000003223 22 6 0.000002627 -0.000010422 0.000012810 23 1 -0.000000870 -0.000005892 0.000000094 24 1 -0.000000760 -0.000006817 0.000000784 25 1 -0.000000241 -0.000001060 0.000000109 26 1 -0.000001451 0.000004592 -0.000001519 27 1 -0.000002425 0.000004694 -0.000002229 28 6 0.000013683 -0.000014415 0.000026276 29 6 -0.000028778 -0.000000345 -0.000002507 30 8 0.000055748 -0.000000278 -0.000000780 31 6 -0.000028695 -0.000000169 0.000003336 32 8 0.000008389 0.000009191 -0.000019597 33 6 0.000012947 -0.000015977 -0.000025740 34 1 0.000003677 0.000010504 -0.000000411 35 8 0.000008932 0.000010343 0.000018765 36 1 0.000003679 0.000010507 -0.000000324 37 1 0.000001027 0.000002681 0.000006167 38 1 0.000000850 0.000002305 -0.000006343 39 1 -0.000006483 0.000002251 -0.000009500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055748 RMS 0.000011202 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 0.000038965 RMS 0.000006232 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 1 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02197 0.00640 0.00918 0.01187 0.01198 Eigenvalues --- 0.01359 0.01673 0.01743 0.01802 0.02011 Eigenvalues --- 0.02038 0.02079 0.02079 0.02086 0.02097 Eigenvalues --- 0.02110 0.02130 0.02134 0.02136 0.02138 Eigenvalues --- 0.02149 0.02149 0.02158 0.02164 0.02166 Eigenvalues --- 0.02168 0.02171 0.02315 0.03198 0.03511 Eigenvalues --- 0.03668 0.04302 0.04346 0.04707 0.05200 Eigenvalues --- 0.05786 0.06389 0.06995 0.07484 0.07867 Eigenvalues --- 0.07945 0.09433 0.11512 0.11859 0.12190 Eigenvalues --- 0.15310 0.15765 0.15886 0.15994 0.15998 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.17584 0.20408 Eigenvalues --- 0.21999 0.22000 0.22000 0.22004 0.23099 Eigenvalues --- 0.23459 0.23467 0.24991 0.24997 0.25000 Eigenvalues --- 0.25154 0.32474 0.33994 0.35016 0.35016 Eigenvalues --- 0.35163 0.35163 0.35209 0.35209 0.35218 Eigenvalues --- 0.35218 0.35235 0.35235 0.35276 0.35280 Eigenvalues --- 0.35441 0.35447 0.35878 0.35885 0.36019 Eigenvalues --- 0.36063 0.38845 0.41062 0.41233 0.41233 Eigenvalues --- 0.41777 0.41780 0.43351 0.44440 0.44893 Eigenvalues --- 0.44992 0.44999 0.45412 0.45415 0.46353 Eigenvalues --- 0.46354 0.46616 0.46975 0.46976 1.03312 Eigenvalues --- 1.03325 Eigenvectors required to have negative eigenvalues: R22 R3 D106 D108 D11 1 -0.54122 -0.54122 0.17455 -0.17455 -0.15432 D50 D53 D12 D100 D119 1 0.15432 0.14202 -0.14202 0.13632 -0.13632 RFO step: Lambda0=1.439343120D-09 Lambda=-5.57590023D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030319 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 38. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78173 0.00001 0.00000 0.00004 0.00004 2.78177 R2 2.67017 0.00000 0.00000 0.00001 0.00001 2.67018 R3 4.13977 0.00000 0.00000 -0.00024 -0.00024 4.13953 R4 2.05454 0.00001 0.00000 0.00003 0.00003 2.05457 R5 2.65822 0.00001 0.00000 0.00002 0.00002 2.65823 R6 2.65871 -0.00001 0.00000 -0.00003 -0.00003 2.65869 R7 2.63116 0.00000 0.00000 0.00000 0.00000 2.63116 R8 2.04979 0.00000 0.00000 -0.00001 -0.00001 2.04979 R9 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R10 2.05294 0.00000 0.00000 0.00000 0.00000 2.05294 R11 2.63928 0.00000 0.00000 0.00000 0.00000 2.63928 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.63115 0.00000 0.00000 0.00001 0.00001 2.63116 R14 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R15 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R16 2.61489 -0.00004 0.00000 -0.00012 -0.00012 2.61477 R17 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 R18 2.67017 0.00000 0.00000 0.00001 0.00001 2.67018 R19 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 R20 2.05454 0.00001 0.00000 0.00003 0.00003 2.05457 R21 2.78173 0.00001 0.00000 0.00004 0.00004 2.78177 R22 4.13977 0.00000 0.00000 -0.00024 -0.00024 4.13953 R23 2.65822 0.00001 0.00000 0.00002 0.00002 2.65823 R24 2.65871 -0.00001 0.00000 -0.00003 -0.00003 2.65869 R25 2.63116 0.00000 0.00000 0.00000 0.00000 2.63116 R26 2.04979 0.00000 0.00000 -0.00001 -0.00001 2.04979 R27 2.63939 0.00000 0.00000 0.00000 0.00000 2.63939 R28 2.05294 0.00000 0.00000 0.00000 0.00000 2.05294 R29 2.63928 0.00000 0.00000 0.00000 0.00000 2.63928 R30 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R31 2.63115 0.00000 0.00000 0.00001 0.00001 2.63116 R32 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R33 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R34 2.79705 -0.00001 0.00000 -0.00003 -0.00003 2.79702 R35 2.66795 -0.00003 0.00000 -0.00004 -0.00004 2.66790 R36 2.04494 0.00000 0.00000 -0.00001 -0.00001 2.04493 R37 2.64404 0.00001 0.00000 0.00003 0.00003 2.64407 R38 2.27256 -0.00002 0.00000 -0.00002 -0.00002 2.27254 R39 2.64404 0.00001 0.00000 0.00003 0.00003 2.64407 R40 2.27256 -0.00002 0.00000 -0.00002 -0.00002 2.27254 R41 2.79705 -0.00001 0.00000 -0.00003 -0.00003 2.79702 R42 2.04494 0.00000 0.00000 -0.00001 -0.00001 2.04493 A1 2.15504 -0.00001 0.00000 -0.00009 -0.00009 2.15494 A2 1.89493 0.00001 0.00000 0.00017 0.00017 1.89510 A3 1.97681 0.00001 0.00000 0.00001 0.00001 1.97683 A4 1.76274 0.00000 0.00000 0.00006 0.00006 1.76281 A5 2.02978 0.00000 0.00000 -0.00006 -0.00006 2.02973 A6 1.48749 0.00000 0.00000 0.00003 0.00003 1.48752 A7 2.14099 0.00000 0.00000 0.00000 0.00000 2.14099 A8 2.07682 0.00000 0.00000 -0.00002 -0.00002 2.07680 A9 2.06538 0.00000 0.00000 0.00001 0.00001 2.06539 A10 2.10445 0.00000 0.00000 0.00000 0.00000 2.10445 A11 2.09485 0.00000 0.00000 0.00001 0.00001 2.09486 A12 2.08359 0.00000 0.00000 -0.00001 -0.00001 2.08358 A13 2.10148 0.00000 0.00000 -0.00001 -0.00001 2.10147 A14 2.08623 0.00000 0.00000 0.00002 0.00002 2.08624 A15 2.09541 0.00000 0.00000 0.00000 0.00000 2.09541 A16 2.08904 0.00000 0.00000 0.00001 0.00001 2.08905 A17 2.09697 0.00000 0.00000 -0.00001 -0.00001 2.09696 A18 2.09715 0.00000 0.00000 0.00000 0.00000 2.09715 A19 2.09309 0.00000 0.00000 0.00001 0.00001 2.09310 A20 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A21 2.09180 0.00000 0.00000 -0.00001 -0.00001 2.09179 A22 2.11276 0.00000 0.00000 -0.00002 -0.00002 2.11274 A23 2.08155 0.00000 0.00000 0.00001 0.00001 2.08156 A24 2.08880 0.00000 0.00000 0.00001 0.00001 2.08881 A25 2.13837 0.00000 0.00000 -0.00007 -0.00007 2.13831 A26 2.07237 0.00001 0.00000 0.00007 0.00007 2.07245 A27 2.06467 -0.00001 0.00000 -0.00002 -0.00002 2.06466 A28 2.13837 0.00000 0.00000 -0.00007 -0.00007 2.13831 A29 2.06467 -0.00001 0.00000 -0.00002 -0.00002 2.06466 A30 2.07237 0.00001 0.00000 0.00007 0.00007 2.07245 A31 2.02978 0.00000 0.00000 -0.00006 -0.00006 2.02973 A32 2.15504 -0.00001 0.00000 -0.00009 -0.00009 2.15494 A33 1.76274 0.00000 0.00000 0.00006 0.00006 1.76281 A34 1.97681 0.00001 0.00000 0.00001 0.00001 1.97683 A35 1.48749 0.00000 0.00000 0.00003 0.00003 1.48752 A36 1.89493 0.00001 0.00000 0.00017 0.00017 1.89510 A37 2.14099 0.00000 0.00000 0.00000 0.00000 2.14099 A38 2.07682 0.00000 0.00000 -0.00002 -0.00002 2.07680 A39 2.06538 0.00000 0.00000 0.00001 0.00001 2.06539 A40 2.10445 0.00000 0.00000 0.00000 0.00000 2.10445 A41 2.09485 0.00000 0.00000 0.00001 0.00001 2.09486 A42 2.08359 0.00000 0.00000 -0.00001 -0.00001 2.08358 A43 2.10148 0.00000 0.00000 -0.00001 -0.00001 2.10147 A44 2.08623 0.00000 0.00000 0.00002 0.00002 2.08624 A45 2.09541 0.00000 0.00000 0.00000 0.00000 2.09541 A46 2.08904 0.00000 0.00000 0.00001 0.00001 2.08905 A47 2.09697 0.00000 0.00000 -0.00001 -0.00001 2.09696 A48 2.09715 0.00000 0.00000 0.00000 0.00000 2.09715 A49 2.09309 0.00000 0.00000 0.00001 0.00001 2.09310 A50 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A51 2.09180 0.00000 0.00000 -0.00001 -0.00001 2.09179 A52 2.11276 0.00000 0.00000 -0.00002 -0.00002 2.11274 A53 2.08155 0.00000 0.00000 0.00001 0.00001 2.08156 A54 2.08880 0.00000 0.00000 0.00001 0.00001 2.08881 A55 1.73381 0.00001 0.00000 0.00005 0.00005 1.73387 A56 1.91808 0.00000 0.00000 -0.00003 -0.00003 1.91805 A57 1.59089 0.00000 0.00000 -0.00010 -0.00010 1.59079 A58 1.86841 0.00000 0.00000 -0.00001 -0.00001 1.86839 A59 2.07806 0.00000 0.00000 0.00006 0.00006 2.07811 A60 2.18320 0.00000 0.00000 0.00001 0.00001 2.18321 A61 1.87902 0.00002 0.00000 0.00006 0.00006 1.87908 A62 2.28503 0.00000 0.00000 0.00002 0.00002 2.28505 A63 2.11912 -0.00002 0.00000 -0.00007 -0.00007 2.11905 A64 1.90451 -0.00003 0.00000 -0.00011 -0.00011 1.90440 A65 2.11912 -0.00002 0.00000 -0.00007 -0.00007 2.11905 A66 1.87902 0.00002 0.00000 0.00006 0.00006 1.87908 A67 2.28503 0.00000 0.00000 0.00002 0.00002 2.28505 A68 1.91808 0.00000 0.00000 -0.00003 -0.00003 1.91805 A69 1.73381 0.00001 0.00000 0.00005 0.00005 1.73387 A70 1.59089 0.00000 0.00000 -0.00010 -0.00010 1.59079 A71 1.86841 0.00000 0.00000 -0.00001 -0.00001 1.86839 A72 2.18320 0.00000 0.00000 0.00001 0.00001 2.18321 A73 2.07806 0.00000 0.00000 0.00006 0.00006 2.07811 D1 -0.50626 0.00000 0.00000 -0.00018 -0.00018 -0.50645 D2 2.63520 0.00000 0.00000 -0.00014 -0.00014 2.63507 D3 1.54640 0.00000 0.00000 -0.00001 -0.00001 1.54639 D4 -1.59532 0.00000 0.00000 0.00004 0.00004 -1.59528 D5 -3.11708 0.00001 0.00000 0.00010 0.00010 -3.11698 D6 0.02439 0.00001 0.00000 0.00015 0.00015 0.02454 D7 3.12088 0.00001 0.00000 0.00025 0.00025 3.12113 D8 0.11525 0.00001 0.00000 0.00035 0.00035 0.11560 D9 1.00620 0.00000 0.00000 0.00002 0.00002 1.00622 D10 -1.99944 0.00000 0.00000 0.00013 0.00013 -1.99931 D11 -0.56609 0.00000 0.00000 -0.00003 -0.00003 -0.56612 D12 2.71146 0.00000 0.00000 0.00007 0.00007 2.71154 D13 3.13459 0.00000 0.00000 -0.00008 -0.00008 3.13452 D14 -1.19278 0.00000 0.00000 -0.00007 -0.00007 -1.19285 D15 0.89668 0.00000 0.00000 -0.00003 -0.00003 0.89665 D16 -0.85958 0.00000 0.00000 -0.00005 -0.00005 -0.85963 D17 1.09623 0.00000 0.00000 -0.00005 -0.00005 1.09618 D18 -3.09750 0.00000 0.00000 -0.00001 -0.00001 -3.09750 D19 1.16312 0.00000 0.00000 -0.00011 -0.00011 1.16301 D20 3.11893 0.00000 0.00000 -0.00010 -0.00010 3.11883 D21 -1.07480 0.00000 0.00000 -0.00006 -0.00006 -1.07486 D22 3.12213 0.00000 0.00000 -0.00004 -0.00004 3.12209 D23 -0.04586 0.00000 0.00000 0.00000 0.00000 -0.04586 D24 -0.01934 0.00000 0.00000 -0.00009 -0.00009 -0.01943 D25 3.09586 0.00000 0.00000 -0.00005 -0.00005 3.09581 D26 -3.12224 0.00000 0.00000 0.00004 0.00004 -3.12220 D27 0.00552 0.00000 0.00000 0.00000 0.00000 0.00552 D28 0.01924 0.00000 0.00000 0.00009 0.00009 0.01932 D29 -3.13619 0.00000 0.00000 0.00004 0.00004 -3.13615 D30 0.00777 0.00000 0.00000 0.00006 0.00006 0.00783 D31 3.13721 0.00000 0.00000 0.00004 0.00004 3.13724 D32 -3.10760 0.00000 0.00000 0.00002 0.00002 -3.10758 D33 0.02184 0.00000 0.00000 0.00000 0.00000 0.02184 D34 0.00445 0.00000 0.00000 -0.00001 -0.00001 0.00444 D35 3.13884 0.00000 0.00000 -0.00001 -0.00001 3.13883 D36 -3.12492 0.00000 0.00000 0.00001 0.00001 -3.12491 D37 0.00946 0.00000 0.00000 0.00001 0.00001 0.00948 D38 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00461 D39 3.13879 0.00000 0.00000 -0.00002 -0.00002 3.13877 D40 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13900 D41 0.00440 0.00000 0.00000 -0.00002 -0.00002 0.00438 D42 -0.00744 0.00000 0.00000 -0.00004 -0.00004 -0.00748 D43 -3.13514 0.00000 0.00000 0.00000 0.00000 -3.13514 D44 3.13234 0.00000 0.00000 -0.00002 -0.00002 3.13232 D45 0.00465 0.00000 0.00000 0.00002 0.00002 0.00467 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.00621 0.00000 0.00000 0.00010 0.00010 -3.00611 D48 3.00621 0.00000 0.00000 -0.00010 -0.00010 3.00611 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.56609 0.00000 0.00000 0.00003 0.00003 0.56612 D51 -3.12088 -0.00001 0.00000 -0.00025 -0.00025 -3.12113 D52 -1.00620 0.00000 0.00000 -0.00002 -0.00002 -1.00622 D53 -2.71146 0.00000 0.00000 -0.00007 -0.00007 -2.71154 D54 -0.11525 -0.00001 0.00000 -0.00035 -0.00035 -0.11560 D55 1.99944 0.00000 0.00000 -0.00013 -0.00013 1.99931 D56 0.50626 0.00000 0.00000 0.00018 0.00018 0.50645 D57 -2.63520 0.00000 0.00000 0.00014 0.00014 -2.63507 D58 3.11708 -0.00001 0.00000 -0.00010 -0.00010 3.11698 D59 -0.02439 -0.00001 0.00000 -0.00015 -0.00015 -0.02454 D60 -1.54640 0.00000 0.00000 0.00001 0.00001 -1.54639 D61 1.59532 0.00000 0.00000 -0.00004 -0.00004 1.59528 D62 -1.09623 0.00000 0.00000 0.00005 0.00005 -1.09618 D63 0.85958 0.00000 0.00000 0.00005 0.00005 0.85963 D64 3.09750 0.00000 0.00000 0.00001 0.00001 3.09750 D65 -3.11893 0.00000 0.00000 0.00010 0.00010 -3.11883 D66 -1.16312 0.00000 0.00000 0.00011 0.00011 -1.16301 D67 1.07480 0.00000 0.00000 0.00006 0.00006 1.07486 D68 1.19278 0.00000 0.00000 0.00007 0.00007 1.19285 D69 -3.13459 0.00000 0.00000 0.00008 0.00008 -3.13452 D70 -0.89668 0.00000 0.00000 0.00003 0.00003 -0.89665 D71 -3.12213 0.00000 0.00000 0.00004 0.00004 -3.12209 D72 0.04586 0.00000 0.00000 0.00000 0.00000 0.04586 D73 0.01934 0.00000 0.00000 0.00009 0.00009 0.01943 D74 -3.09586 0.00000 0.00000 0.00005 0.00005 -3.09581 D75 3.12224 0.00000 0.00000 -0.00004 -0.00004 3.12220 D76 -0.00552 0.00000 0.00000 0.00000 0.00000 -0.00552 D77 -0.01924 0.00000 0.00000 -0.00009 -0.00009 -0.01932 D78 3.13619 0.00000 0.00000 -0.00004 -0.00004 3.13615 D79 -0.00777 0.00000 0.00000 -0.00006 -0.00006 -0.00783 D80 -3.13721 0.00000 0.00000 -0.00004 -0.00004 -3.13724 D81 3.10760 0.00000 0.00000 -0.00002 -0.00002 3.10758 D82 -0.02184 0.00000 0.00000 0.00000 0.00000 -0.02184 D83 -0.00445 0.00000 0.00000 0.00001 0.00001 -0.00444 D84 -3.13884 0.00000 0.00000 0.00001 0.00001 -3.13883 D85 3.12492 0.00000 0.00000 -0.00001 -0.00001 3.12491 D86 -0.00946 0.00000 0.00000 -0.00001 -0.00001 -0.00948 D87 0.00462 0.00000 0.00000 0.00000 0.00000 0.00461 D88 -3.13879 0.00000 0.00000 0.00002 0.00002 -3.13877 D89 3.13900 0.00000 0.00000 0.00000 0.00000 3.13900 D90 -0.00440 0.00000 0.00000 0.00002 0.00002 -0.00438 D91 0.00744 0.00000 0.00000 0.00004 0.00004 0.00748 D92 3.13514 0.00000 0.00000 0.00000 0.00000 3.13514 D93 -3.13234 0.00000 0.00000 0.00002 0.00002 -3.13232 D94 -0.00465 0.00000 0.00000 -0.00002 -0.00002 -0.00467 D95 1.86790 0.00000 0.00000 -0.00007 -0.00007 1.86783 D96 -1.26967 0.00000 0.00000 0.00001 0.00001 -1.26967 D97 -0.12669 0.00000 0.00000 -0.00006 -0.00006 -0.12675 D98 3.01892 0.00000 0.00000 0.00002 0.00002 3.01894 D99 -2.72953 -0.00001 0.00000 -0.00014 -0.00014 -2.72967 D100 0.41609 0.00000 0.00000 -0.00007 -0.00007 0.41602 D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 -1.86665 0.00000 0.00000 -0.00005 -0.00005 -1.86669 D103 1.85499 -0.00001 0.00000 -0.00015 -0.00015 1.85484 D104 1.86665 0.00000 0.00000 0.00005 0.00005 1.86669 D105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D106 -2.56155 0.00000 0.00000 -0.00011 -0.00011 -2.56166 D107 -1.85499 0.00001 0.00000 0.00015 0.00015 -1.85484 D108 2.56155 0.00000 0.00000 0.00011 0.00011 2.56166 D109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D110 0.20987 0.00000 0.00000 0.00008 0.00008 0.20995 D111 -2.93529 -0.00001 0.00000 0.00002 0.00002 -2.93527 D112 2.93529 0.00001 0.00000 -0.00002 -0.00002 2.93527 D113 -0.20987 0.00000 0.00000 -0.00008 -0.00008 -0.20995 D114 -1.86790 0.00000 0.00000 0.00007 0.00007 -1.86783 D115 0.12669 0.00000 0.00000 0.00006 0.00006 0.12675 D116 2.72953 0.00001 0.00000 0.00014 0.00014 2.72967 D117 1.26967 0.00000 0.00000 -0.00001 -0.00001 1.26967 D118 -3.01892 0.00000 0.00000 -0.00002 -0.00002 -3.01894 D119 -0.41609 0.00000 0.00000 0.00007 0.00007 -0.41602 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001386 0.001800 YES RMS Displacement 0.000303 0.001200 YES Predicted change in Energy=-2.715989D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.472 -DE/DX = 0.0 ! ! R2 R(1,13) 1.413 -DE/DX = 0.0 ! ! R3 R(1,33) 2.1907 -DE/DX = 0.0 ! ! R4 R(1,39) 1.0872 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4067 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4069 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3923 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0847 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3967 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0864 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3966 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0865 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3923 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0866 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0883 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3837 -DE/DX = 0.0 ! ! R17 R(13,38) 1.0868 -DE/DX = 0.0 ! ! R18 R(14,15) 1.413 -DE/DX = 0.0 ! ! R19 R(14,37) 1.0868 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0872 -DE/DX = 0.0 ! ! R21 R(15,17) 1.472 -DE/DX = 0.0 ! ! R22 R(15,28) 2.1907 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4067 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4069 -DE/DX = 0.0 ! ! R25 R(18,19) 1.3923 -DE/DX = 0.0 ! ! R26 R(18,27) 1.0847 -DE/DX = 0.0 ! ! R27 R(19,20) 1.3967 -DE/DX = 0.0 ! ! R28 R(19,26) 1.0864 -DE/DX = 0.0 ! ! R29 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R30 R(20,25) 1.0865 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3923 -DE/DX = 0.0 ! ! R32 R(21,24) 1.0866 -DE/DX = 0.0 ! ! R33 R(22,23) 1.0883 -DE/DX = 0.0 ! ! R34 R(28,29) 1.4801 -DE/DX = 0.0 ! ! R35 R(28,33) 1.4118 -DE/DX = 0.0 ! ! R36 R(28,36) 1.0821 -DE/DX = 0.0 ! ! R37 R(29,30) 1.3992 -DE/DX = 0.0 ! ! R38 R(29,35) 1.2026 -DE/DX = 0.0 ! ! R39 R(30,31) 1.3992 -DE/DX = 0.0 ! ! R40 R(31,32) 1.2026 -DE/DX = 0.0 ! ! R41 R(31,33) 1.4801 -DE/DX = 0.0 ! ! R42 R(33,34) 1.0821 -DE/DX = 0.0 ! ! A1 A(2,1,13) 123.4744 -DE/DX = 0.0 ! ! A2 A(2,1,33) 108.5715 -DE/DX = 0.0 ! ! A3 A(2,1,39) 113.2631 -DE/DX = 0.0 ! ! A4 A(13,1,33) 100.9976 -DE/DX = 0.0 ! ! A5 A(13,1,39) 116.2981 -DE/DX = 0.0 ! ! A6 A(33,1,39) 85.2268 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.6697 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.993 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.3373 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5761 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.0261 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.3807 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4061 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.5319 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0583 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6932 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1477 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.1578 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9254 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2233 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8512 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.052 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.264 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6793 -DE/DX = 0.0 ! ! A25 A(1,13,14) 122.5198 -DE/DX = 0.0 ! ! A26 A(1,13,38) 118.7382 -DE/DX = 0.0 ! ! A27 A(14,13,38) 118.2971 -DE/DX = 0.0 ! ! A28 A(13,14,15) 122.5198 -DE/DX = 0.0 ! ! A29 A(13,14,37) 118.2971 -DE/DX = 0.0 ! ! A30 A(15,14,37) 118.7382 -DE/DX = 0.0 ! ! A31 A(14,15,16) 116.2981 -DE/DX = 0.0 ! ! A32 A(14,15,17) 123.4744 -DE/DX = 0.0 ! ! A33 A(14,15,28) 100.9976 -DE/DX = 0.0 ! ! A34 A(16,15,17) 113.2631 -DE/DX = 0.0 ! ! A35 A(16,15,28) 85.2268 -DE/DX = 0.0 ! ! A36 A(17,15,28) 108.5715 -DE/DX = 0.0 ! ! A37 A(15,17,18) 122.6697 -DE/DX = 0.0 ! ! A38 A(15,17,22) 118.993 -DE/DX = 0.0 ! ! A39 A(18,17,22) 118.3373 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.5761 -DE/DX = 0.0 ! ! A41 A(17,18,27) 120.0261 -DE/DX = 0.0 ! ! A42 A(19,18,27) 119.3807 -DE/DX = 0.0 ! ! A43 A(18,19,20) 120.4061 -DE/DX = 0.0 ! ! A44 A(18,19,26) 119.5319 -DE/DX = 0.0 ! ! A45 A(20,19,26) 120.0583 -DE/DX = 0.0 ! ! A46 A(19,20,21) 119.6932 -DE/DX = 0.0 ! ! A47 A(19,20,25) 120.1477 -DE/DX = 0.0 ! ! A48 A(21,20,25) 120.1578 -DE/DX = 0.0 ! ! A49 A(20,21,22) 119.9254 -DE/DX = 0.0 ! ! A50 A(20,21,24) 120.2233 -DE/DX = 0.0 ! ! A51 A(22,21,24) 119.8512 -DE/DX = 0.0 ! ! A52 A(17,22,21) 121.052 -DE/DX = 0.0 ! ! A53 A(17,22,23) 119.264 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6793 -DE/DX = 0.0 ! ! A55 A(15,28,29) 99.3402 -DE/DX = 0.0 ! ! A56 A(15,28,33) 109.8976 -DE/DX = 0.0 ! ! A57 A(15,28,36) 91.1514 -DE/DX = 0.0 ! ! A58 A(29,28,33) 107.0518 -DE/DX = 0.0 ! ! A59 A(29,28,36) 119.0638 -DE/DX = 0.0 ! ! A60 A(33,28,36) 125.088 -DE/DX = 0.0 ! ! A61 A(28,29,30) 107.66 -DE/DX = 0.0 ! ! A62 A(28,29,35) 130.9228 -DE/DX = 0.0 ! ! A63 A(30,29,35) 121.4168 -DE/DX = 0.0 ! ! A64 A(29,30,31) 109.1205 -DE/DX = 0.0 ! ! A65 A(30,31,32) 121.4168 -DE/DX = 0.0 ! ! A66 A(30,31,33) 107.66 -DE/DX = 0.0 ! ! A67 A(32,31,33) 130.9228 -DE/DX = 0.0 ! ! A68 A(1,33,28) 109.8976 -DE/DX = 0.0 ! ! A69 A(1,33,31) 99.3402 -DE/DX = 0.0 ! ! A70 A(1,33,34) 91.1514 -DE/DX = 0.0 ! ! A71 A(28,33,31) 107.0518 -DE/DX = 0.0 ! ! A72 A(28,33,34) 125.088 -DE/DX = 0.0 ! ! A73 A(31,33,34) 119.0638 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -29.0068 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 150.986 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 88.602 -DE/DX = 0.0 ! ! D4 D(33,1,2,7) -91.4051 -DE/DX = 0.0 ! ! D5 D(39,1,2,3) -178.5956 -DE/DX = 0.0 ! ! D6 D(39,1,2,7) 1.3972 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 178.8133 -DE/DX = 0.0 ! ! D8 D(2,1,13,38) 6.6031 -DE/DX = 0.0 ! ! D9 D(33,1,13,14) 57.6508 -DE/DX = 0.0 ! ! D10 D(33,1,13,38) -114.5594 -DE/DX = 0.0 ! ! D11 D(39,1,13,14) -32.4343 -DE/DX = 0.0 ! ! D12 D(39,1,13,38) 155.3555 -DE/DX = 0.0 ! ! D13 D(2,1,33,28) 179.5989 -DE/DX = 0.0 ! ! D14 D(2,1,33,31) -68.3412 -DE/DX = 0.0 ! ! D15 D(2,1,33,34) 51.3757 -DE/DX = 0.0 ! ! D16 D(13,1,33,28) -49.2502 -DE/DX = 0.0 ! ! D17 D(13,1,33,31) 62.8096 -DE/DX = 0.0 ! ! D18 D(13,1,33,34) -177.4734 -DE/DX = 0.0 ! ! D19 D(39,1,33,28) 66.6416 -DE/DX = 0.0 ! ! D20 D(39,1,33,31) 178.7015 -DE/DX = 0.0 ! ! D21 D(39,1,33,34) -61.5816 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 178.8851 -DE/DX = 0.0 ! ! D23 D(1,2,3,12) -2.6273 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) -1.1078 -DE/DX = 0.0 ! ! D25 D(7,2,3,12) 177.3798 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) -178.8909 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) 0.3162 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) 1.1023 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) -179.6906 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) 0.4452 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) 179.7487 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -178.0521 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) 1.2514 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.2549 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) 179.842 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) -179.0449 -DE/DX = 0.0 ! ! D37 D(11,4,5,10) 0.5422 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -0.2646 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) 179.8392 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) -179.8517 -DE/DX = 0.0 ! ! D41 D(10,5,6,9) 0.2522 -DE/DX = 0.0 ! ! D42 D(5,6,7,2) -0.4264 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) -179.6303 -DE/DX = 0.0 ! ! D44 D(9,6,7,2) 179.4701 -DE/DX = 0.0 ! ! D45 D(9,6,7,8) 0.2662 -DE/DX = 0.0 ! ! D46 D(1,13,14,15) 0.0 -DE/DX = 0.0 ! ! D47 D(1,13,14,37) -172.2429 -DE/DX = 0.0 ! ! D48 D(38,13,14,15) 172.2429 -DE/DX = 0.0 ! ! D49 D(38,13,14,37) 0.0 -DE/DX = 0.0 ! ! D50 D(13,14,15,16) 32.4343 -DE/DX = 0.0 ! ! D51 D(13,14,15,17) -178.8133 -DE/DX = 0.0 ! ! D52 D(13,14,15,28) -57.6508 -DE/DX = 0.0 ! ! D53 D(37,14,15,16) -155.3555 -DE/DX = 0.0 ! ! D54 D(37,14,15,17) -6.6031 -DE/DX = 0.0 ! ! D55 D(37,14,15,28) 114.5594 -DE/DX = 0.0 ! ! D56 D(14,15,17,18) 29.0068 -DE/DX = 0.0 ! ! D57 D(14,15,17,22) -150.986 -DE/DX = 0.0 ! ! D58 D(16,15,17,18) 178.5956 -DE/DX = 0.0 ! ! D59 D(16,15,17,22) -1.3972 -DE/DX = 0.0 ! ! D60 D(28,15,17,18) -88.602 -DE/DX = 0.0 ! ! D61 D(28,15,17,22) 91.4051 -DE/DX = 0.0 ! ! D62 D(14,15,28,29) -62.8096 -DE/DX = 0.0 ! ! D63 D(14,15,28,33) 49.2502 -DE/DX = 0.0 ! ! D64 D(14,15,28,36) 177.4734 -DE/DX = 0.0 ! ! D65 D(16,15,28,29) -178.7015 -DE/DX = 0.0 ! ! D66 D(16,15,28,33) -66.6416 -DE/DX = 0.0 ! ! D67 D(16,15,28,36) 61.5816 -DE/DX = 0.0 ! ! D68 D(17,15,28,29) 68.3412 -DE/DX = 0.0 ! ! D69 D(17,15,28,33) -179.5989 -DE/DX = 0.0 ! ! D70 D(17,15,28,36) -51.3757 -DE/DX = 0.0 ! ! D71 D(15,17,18,19) -178.8851 -DE/DX = 0.0 ! ! D72 D(15,17,18,27) 2.6273 -DE/DX = 0.0 ! ! D73 D(22,17,18,19) 1.1078 -DE/DX = 0.0 ! ! D74 D(22,17,18,27) -177.3798 -DE/DX = 0.0 ! ! D75 D(15,17,22,21) 178.8909 -DE/DX = 0.0 ! ! D76 D(15,17,22,23) -0.3162 -DE/DX = 0.0 ! ! D77 D(18,17,22,21) -1.1023 -DE/DX = 0.0 ! ! D78 D(18,17,22,23) 179.6906 -DE/DX = 0.0 ! ! D79 D(17,18,19,20) -0.4452 -DE/DX = 0.0 ! ! D80 D(17,18,19,26) -179.7487 -DE/DX = 0.0 ! ! D81 D(27,18,19,20) 178.0521 -DE/DX = 0.0 ! ! D82 D(27,18,19,26) -1.2514 -DE/DX = 0.0 ! ! D83 D(18,19,20,21) -0.2549 -DE/DX = 0.0 ! ! D84 D(18,19,20,25) -179.842 -DE/DX = 0.0 ! ! D85 D(26,19,20,21) 179.0449 -DE/DX = 0.0 ! ! D86 D(26,19,20,25) -0.5422 -DE/DX = 0.0 ! ! D87 D(19,20,21,22) 0.2646 -DE/DX = 0.0 ! ! D88 D(19,20,21,24) -179.8392 -DE/DX = 0.0 ! ! D89 D(25,20,21,22) 179.8517 -DE/DX = 0.0 ! ! D90 D(25,20,21,24) -0.2522 -DE/DX = 0.0 ! ! D91 D(20,21,22,17) 0.4264 -DE/DX = 0.0 ! ! D92 D(20,21,22,23) 179.6303 -DE/DX = 0.0 ! ! D93 D(24,21,22,17) -179.4701 -DE/DX = 0.0 ! ! D94 D(24,21,22,23) -0.2662 -DE/DX = 0.0 ! ! D95 D(15,28,29,30) 107.0225 -DE/DX = 0.0 ! ! D96 D(15,28,29,35) -72.7468 -DE/DX = 0.0 ! ! D97 D(33,28,29,30) -7.259 -DE/DX = 0.0 ! ! D98 D(33,28,29,35) 172.9716 -DE/DX = 0.0 ! ! D99 D(36,28,29,30) -156.3906 -DE/DX = 0.0 ! ! D100 D(36,28,29,35) 23.84 -DE/DX = 0.0 ! ! D101 D(15,28,33,1) 0.0 -DE/DX = 0.0 ! ! D102 D(15,28,33,31) -106.951 -DE/DX = 0.0 ! ! D103 D(15,28,33,34) 106.2831 -DE/DX = 0.0 ! ! D104 D(29,28,33,1) 106.951 -DE/DX = 0.0 ! ! D105 D(29,28,33,31) 0.0 -DE/DX = 0.0 ! ! D106 D(29,28,33,34) -146.7659 -DE/DX = 0.0 ! ! D107 D(36,28,33,1) -106.2831 -DE/DX = 0.0 ! ! D108 D(36,28,33,31) 146.7659 -DE/DX = 0.0 ! ! D109 D(36,28,33,34) 0.0 -DE/DX = 0.0 ! ! D110 D(28,29,30,31) 12.0246 -DE/DX = 0.0 ! ! D111 D(35,29,30,31) -168.1796 -DE/DX = 0.0 ! ! D112 D(29,30,31,32) 168.1796 -DE/DX = 0.0 ! ! D113 D(29,30,31,33) -12.0246 -DE/DX = 0.0 ! ! D114 D(30,31,33,1) -107.0225 -DE/DX = 0.0 ! ! D115 D(30,31,33,28) 7.259 -DE/DX = 0.0 ! ! D116 D(30,31,33,34) 156.3906 -DE/DX = 0.0 ! ! D117 D(32,31,33,1) 72.7468 -DE/DX = 0.0 ! ! D118 D(32,31,33,28) -172.9716 -DE/DX = 0.0 ! ! D119 D(32,31,33,34) -23.84 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015324 -0.035314 -0.012515 2 6 0 -0.003452 -0.025410 1.459430 3 6 0 1.186758 -0.023159 2.209169 4 6 0 1.147293 0.009649 3.600571 5 6 0 -0.076848 0.031480 4.272725 6 6 0 -1.267373 0.014878 3.542661 7 6 0 -1.228521 -0.017698 2.151241 8 1 0 -2.158581 -0.024440 1.586227 9 1 0 -2.224530 0.029001 4.056820 10 1 0 -0.102760 0.054470 5.358701 11 1 0 2.076827 0.006720 4.162849 12 1 0 2.145932 -0.071874 1.704994 13 6 0 1.010482 0.528471 -0.803983 14 6 0 0.990926 0.486939 -2.186961 15 6 0 -0.056353 -0.122445 -2.913882 16 1 0 -1.045962 -0.072350 -2.466441 17 6 0 -0.086078 -0.200880 -4.383517 18 6 0 1.082474 -0.244624 -5.165365 19 6 0 1.003688 -0.295320 -6.554557 20 6 0 -0.238971 -0.312816 -7.191958 21 6 0 -1.408381 -0.284577 -6.428872 22 6 0 -1.330208 -0.233648 -5.039657 23 1 0 -2.243929 -0.205690 -4.449208 24 1 0 -2.379693 -0.300516 -6.915705 25 1 0 -0.295572 -0.354999 -8.276191 26 1 0 1.916969 -0.332767 -7.141683 27 1 0 2.055550 -0.263817 -4.686475 28 6 0 0.004858 -2.158432 -2.107620 29 6 0 1.361917 -2.551008 -2.549288 30 8 0 2.187685 -2.567448 -1.419907 31 6 0 1.394139 -2.482578 -0.270670 32 8 0 1.850552 -2.687896 0.822830 33 6 0 0.024812 -2.116057 -0.696580 34 1 0 -0.809906 -2.366017 -0.054880 35 8 0 1.787429 -2.821948 -3.640957 36 1 0 -0.847443 -2.445732 -2.709329 37 1 0 1.872230 0.825946 -2.725096 38 1 0 1.906350 0.898406 -0.312269 39 1 0 -1.017221 -0.011314 -0.434019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472027 0.000000 3 C 2.526070 1.406667 0.000000 4 C 3.795799 2.431033 1.392348 0.000000 5 C 4.286202 2.814827 2.420320 1.396706 0.000000 6 C 3.769539 2.437000 2.793279 2.415365 1.396645 7 C 2.480725 1.406931 2.415979 2.783127 2.414428 8 H 2.673882 2.158856 3.402845 3.871375 3.399119 9 H 4.630790 3.417979 3.879874 3.402606 2.158508 10 H 5.372677 3.901352 3.404179 2.157698 1.086528 11 H 4.670389 3.411315 2.147087 1.086370 2.156618 12 H 2.760834 2.163866 1.084703 2.144093 3.397746 13 C 1.412995 2.541238 3.068298 4.437115 5.215578 14 C 2.452244 3.814113 4.429955 5.809284 6.563164 15 C 2.902965 4.374709 5.272649 6.626032 7.188284 16 H 2.661830 4.062203 5.181581 6.451800 6.809282 17 C 4.374709 5.846165 6.716785 8.081533 8.659365 18 C 5.272649 6.716785 7.378595 8.769862 9.513033 19 C 6.626032 8.081533 8.769862 10.160721 10.885972 20 C 7.188284 8.659365 9.513033 10.885972 11.470998 21 C 6.570569 8.016627 9.023239 10.354118 10.788746 22 C 5.200040 6.636399 7.676256 8.991704 9.400089 23 H 4.967892 6.321728 7.492457 8.737602 8.990250 24 H 7.301686 8.710058 9.801012 11.096301 11.427786 25 H 8.274604 9.745578 10.594819 11.969640 12.556771 26 H 7.392379 8.818256 9.384428 10.775233 11.592958 27 H 5.117288 6.486022 6.954324 8.341153 9.214206 28 C 2.982868 4.156164 4.958925 6.212018 6.746198 29 C 3.828932 4.930791 5.391067 6.665117 7.434994 30 O 3.639465 4.421948 4.543727 5.738383 6.654968 31 C 2.835900 3.314240 3.498764 4.610709 5.396919 32 O 3.348952 3.306270 3.076261 3.935373 4.797046 33 C 2.190673 3.003329 3.764800 4.923829 5.414448 34 H 2.462789 2.902059 3.821200 4.778780 5.001353 35 O 4.917401 6.086200 6.512910 7.801758 8.616492 36 H 3.711515 4.893755 5.847945 7.058520 7.448455 37 H 3.415074 4.664038 5.053496 6.419185 7.307502 38 H 2.157433 2.764000 2.779342 4.083671 5.070188 39 H 1.087217 2.147808 3.441527 4.578589 4.799956 6 7 8 9 10 6 C 0.000000 7 C 1.392344 0.000000 8 H 2.150217 1.088255 0.000000 9 H 1.086604 2.150685 2.472050 0.000000 10 H 2.157751 3.400051 4.296997 2.489468 0.000000 11 H 3.401231 3.869430 4.957685 4.302722 2.486552 12 H 3.877525 3.404263 4.306413 4.964091 4.292103 13 C 4.934138 3.747637 4.007715 5.860220 6.280339 14 C 6.176676 4.899040 4.941442 7.038015 7.636765 15 C 6.570569 5.200040 4.967892 7.301686 8.274604 16 H 6.013812 4.621612 4.202896 6.629647 7.882801 17 C 8.016627 6.636399 6.321728 8.710058 9.745578 18 C 9.023239 7.676256 7.492457 9.801012 10.594819 19 C 10.354118 8.991704 8.737602 11.096301 11.969640 20 C 10.788746 9.400089 8.990250 11.427786 12.556771 21 C 9.977025 8.586146 8.054333 10.522080 11.864505 22 C 8.586146 7.194858 6.680742 9.144107 10.474516 23 H 8.054333 6.680742 6.038759 8.509287 10.042279 24 H 10.522080 9.144107 8.509287 10.978568 12.488854 25 H 11.864505 10.474516 10.042279 12.488854 13.642401 26 H 11.154196 9.815895 9.637509 11.945265 12.668419 27 H 8.879086 7.589470 7.560622 9.739098 10.279356 28 C 6.186075 4.923602 4.783189 6.910525 7.788097 29 C 7.113985 5.934896 5.989986 7.947308 8.453997 30 O 6.575175 5.561006 5.864620 7.496915 7.620375 31 C 5.278488 4.338160 4.702375 6.174946 6.353514 32 O 4.942057 4.286644 4.873389 5.869115 5.648904 33 C 4.917499 3.752871 3.788572 5.679404 6.433809 34 H 4.338230 3.249124 3.161509 4.964206 5.972074 35 O 8.305647 7.106991 7.121833 9.136711 9.635374 36 H 6.731889 5.446624 5.102308 7.334947 8.479309 37 H 7.056892 5.839953 5.963062 7.963225 8.357244 38 H 5.070860 4.090909 4.580349 6.075275 6.075249 39 H 3.984627 2.593888 2.320403 4.650468 5.864825 11 12 13 14 15 11 H 0.000000 12 H 2.460082 0.000000 13 C 5.106735 2.818622 0.000000 14 C 6.459867 4.098003 1.383739 0.000000 15 C 7.392379 5.117288 2.452244 1.412995 0.000000 16 H 7.328407 5.252529 2.711773 2.130686 1.087217 17 C 8.818256 6.486022 3.814113 2.541238 1.472027 18 C 9.384428 6.954324 4.429955 3.068298 2.526070 19 C 10.775233 8.341153 5.809284 4.437115 3.795799 20 C 11.592958 9.214206 6.563164 5.215578 4.286202 21 C 11.154196 8.879086 6.176676 4.934138 3.769539 22 C 9.815895 7.589470 4.899040 3.747637 2.480725 23 H 9.637509 7.560622 4.941442 4.007715 2.673882 24 H 11.945265 9.739098 7.038015 5.860220 4.630790 25 H 12.668419 10.279356 7.636765 6.280339 5.372677 26 H 11.310758 8.853484 6.459867 5.106735 4.670389 27 H 8.853484 6.394990 4.098003 2.818622 2.760834 28 C 6.949800 4.844992 3.151221 2.824289 2.190673 29 C 7.218438 4.985950 3.557075 3.081888 2.835900 30 O 6.148642 3.999330 3.368959 3.368959 3.639465 31 C 5.130182 3.206234 3.081888 3.557075 3.828932 32 O 4.297427 2.776514 3.700980 4.458404 4.917401 33 C 5.686036 3.800710 2.824289 3.151221 2.982868 34 H 5.634923 4.134880 3.500433 3.991004 3.711515 35 O 8.305691 6.022510 4.458404 3.700980 3.348952 36 H 7.860834 5.837958 3.991004 3.500433 2.462789 37 H 6.939509 4.528432 2.126447 1.086836 2.157433 38 H 4.566273 2.251265 1.086836 2.126447 3.415074 39 H 5.541179 3.818978 2.130686 2.711773 2.661830 16 17 18 19 20 16 H 0.000000 17 C 2.147808 0.000000 18 C 3.441527 1.406667 0.000000 19 C 4.578589 2.431033 1.392348 0.000000 20 C 4.799956 2.814827 2.420320 1.396706 0.000000 21 C 3.984627 2.437000 2.793279 2.415365 1.396645 22 C 2.593888 1.406931 2.415979 2.783127 2.414428 23 H 2.320403 2.158856 3.402845 3.871375 3.399119 24 H 4.650468 3.417979 3.879874 3.402606 2.158508 25 H 5.864825 3.901352 3.404179 2.157698 1.086528 26 H 5.541179 3.411315 2.147087 1.086370 2.156618 27 H 3.818978 2.163866 1.084703 2.144093 3.397746 28 C 2.363200 3.003329 3.764800 4.923829 5.414448 29 C 3.456658 3.314240 3.498764 4.610709 5.396919 30 O 4.216304 4.421948 4.543727 5.738383 6.654968 31 C 4.072432 4.930791 5.391067 6.665117 7.434994 32 O 5.103937 6.086200 6.512910 7.801758 8.616492 33 C 2.907869 4.156164 4.958925 6.212018 6.746198 34 H 3.336503 4.893755 5.847945 7.058520 7.448455 35 O 4.119209 3.306270 3.076261 3.935373 4.797046 36 H 2.394023 2.902059 3.821200 4.778780 5.001353 37 H 3.064259 2.764000 2.779342 4.083671 5.070188 38 H 3.781398 4.664038 5.053496 6.419185 7.307502 39 H 2.033541 4.062203 5.181581 6.451800 6.809282 21 22 23 24 25 21 C 0.000000 22 C 1.392344 0.000000 23 H 2.150217 1.088255 0.000000 24 H 1.086604 2.150685 2.472050 0.000000 25 H 2.157751 3.400051 4.296997 2.489468 0.000000 26 H 3.401231 3.869430 4.957685 4.302722 2.486552 27 H 3.877525 3.404263 4.306413 4.964091 4.292103 28 C 4.917499 3.752871 3.788572 5.679404 6.433809 29 C 5.278488 4.338160 4.702375 6.174946 6.353514 30 O 6.575175 5.561006 5.864620 7.496915 7.620375 31 C 7.113985 5.934896 5.989986 7.947308 8.453997 32 O 8.305647 7.106991 7.121833 9.136711 9.635374 33 C 6.186075 4.923602 4.783189 6.910525 7.788097 34 H 6.731889 5.446624 5.102308 7.334947 8.479309 35 O 4.942057 4.286644 4.873389 5.869115 5.648904 36 H 4.338230 3.249124 3.161509 4.964206 5.972074 37 H 5.070860 4.090909 4.580349 6.075275 6.075249 38 H 7.056892 5.839953 5.963062 7.963225 8.357244 39 H 6.013812 4.621612 4.202896 6.629647 7.882801 26 27 28 29 30 26 H 0.000000 27 H 2.460082 0.000000 28 C 5.686036 3.800710 0.000000 29 C 5.130182 3.206234 1.480133 0.000000 30 O 6.148642 3.999330 2.324860 1.399165 0.000000 31 C 7.218438 4.985950 2.325845 2.279872 1.399165 32 O 8.305691 6.022510 3.503491 3.410085 2.271131 33 C 6.949800 4.844992 1.411817 2.325845 2.324860 34 H 7.860834 5.837958 2.218259 3.312568 3.299913 35 O 4.297427 2.776514 2.443140 1.202585 2.271131 36 H 5.634923 4.134880 1.082134 2.217649 3.299913 37 H 4.566273 2.251265 3.574194 3.419816 3.649405 38 H 6.939509 4.528432 4.022836 4.147181 3.649405 39 H 7.328407 5.252529 2.907869 4.072432 4.216304 31 32 33 34 35 31 C 0.000000 32 O 1.202585 0.000000 33 C 1.480133 2.443140 0.000000 34 H 2.217649 2.819932 1.082134 0.000000 35 O 3.410085 4.466245 3.503491 4.451288 0.000000 36 H 3.312568 4.451288 2.218259 2.655911 2.819932 37 H 4.147181 4.993529 4.022836 4.951013 3.762063 38 H 3.419816 3.762063 3.574194 4.254498 4.993529 39 H 3.456658 4.119209 2.363200 2.394023 5.103937 36 37 38 39 36 H 0.000000 37 H 4.254498 0.000000 38 H 4.951013 2.414156 0.000000 39 H 3.336503 3.781398 3.064259 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 -0.835846 0.195380 1.451482 2 6 0 -0.817840 0.164870 2.923083 3 6 0 0.028472 0.986687 3.689297 4 6 0 -0.006875 0.938441 5.080360 5 6 0 -0.878101 0.065201 5.735499 6 6 0 -1.714241 -0.767565 4.988513 7 6 0 -1.679490 -0.719591 3.597429 8 1 0 -2.337052 -1.365942 3.019380 9 1 0 -2.393493 -1.452074 5.489284 10 1 0 -0.900386 0.029169 6.821200 11 1 0 0.657140 1.577689 5.655379 12 1 0 0.733781 1.647935 3.197495 13 6 0 -0.520961 1.344463 0.691870 14 6 0 -0.520961 1.344463 -0.691870 15 6 0 -0.835846 0.195380 -1.451482 16 1 0 -1.564240 -0.484699 -1.016770 17 6 0 -0.817840 0.164870 -2.923083 18 6 0 0.028472 0.986687 -3.689297 19 6 0 -0.006875 0.938441 -5.080360 20 6 0 -0.878101 0.065201 -5.735499 21 6 0 -1.714241 -0.767565 -4.988513 22 6 0 -1.679490 -0.719591 -3.597429 23 1 0 -2.337052 -1.365942 -3.019380 24 1 0 -2.393493 -1.452074 -5.489284 25 1 0 -0.900386 0.029169 -6.821200 26 1 0 0.657140 1.577689 -5.655379 27 1 0 0.733781 1.647935 -3.197495 28 6 0 0.659643 -1.221193 -0.705908 29 6 0 1.890019 -0.522204 -1.139936 30 8 0 2.496845 0.016287 0.000000 31 6 0 1.890019 -0.522204 1.139936 32 8 0 2.369826 -0.377497 2.233123 33 6 0 0.659643 -1.221193 0.705908 34 1 0 0.255379 -2.009001 1.327955 35 8 0 2.369826 -0.377497 -2.233123 36 1 0 0.255379 -2.009001 -1.327955 37 1 0 -0.145790 2.224815 -1.207078 38 1 0 -0.145790 2.224815 1.207078 39 1 0 -1.564240 -0.484699 1.016770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6296959 0.1412012 0.1268837 ********************************************************************** 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") 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(A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19725 -19.14183 -19.14183 -10.31914 -10.31912 Alpha occ. eigenvalues -- -10.23182 -10.23181 -10.22284 -10.22235 -10.20983 Alpha occ. eigenvalues -- -10.20923 -10.20921 -10.20921 -10.20121 -10.20121 Alpha occ. eigenvalues -- -10.19885 -10.19885 -10.19824 -10.19824 -10.19775 Alpha occ. eigenvalues -- -10.19774 -10.19617 -10.19617 -1.11755 -1.05254 Alpha occ. eigenvalues -- -1.01402 -0.87224 -0.86582 -0.84119 -0.80701 Alpha occ. eigenvalues -- -0.79300 -0.76018 -0.75275 -0.75207 -0.71270 Alpha occ. eigenvalues -- -0.67874 -0.66460 -0.62141 -0.61475 -0.61069 Alpha occ. eigenvalues -- -0.60196 -0.59332 -0.56509 -0.54676 -0.53460 Alpha occ. eigenvalues -- -0.51545 -0.49324 -0.48939 -0.47992 -0.47382 Alpha occ. eigenvalues -- -0.46888 -0.45447 -0.45345 -0.44987 -0.43505 Alpha occ. eigenvalues -- -0.43091 -0.42987 -0.42559 -0.42242 -0.42166 Alpha occ. eigenvalues -- -0.40124 -0.39811 -0.38593 -0.38304 -0.37905 Alpha occ. eigenvalues -- -0.37285 -0.35781 -0.35582 -0.35390 -0.34958 Alpha occ. eigenvalues -- -0.34404 -0.31240 -0.29917 -0.29273 -0.26904 Alpha occ. eigenvalues -- -0.26136 -0.25869 -0.25655 -0.25456 -0.22037 Alpha virt. eigenvalues -- -0.07194 -0.06207 -0.01115 -0.00742 -0.00639 Alpha virt. eigenvalues -- 0.01751 0.02593 0.06250 0.07014 0.08832 Alpha virt. eigenvalues -- 0.09082 0.10871 0.11868 0.12069 0.12105 Alpha virt. eigenvalues -- 0.14255 0.14432 0.15434 0.15463 0.15656 Alpha virt. eigenvalues -- 0.16662 0.17171 0.17621 0.18216 0.18940 Alpha virt. eigenvalues -- 0.20295 0.20312 0.21582 0.22952 0.24344 Alpha virt. eigenvalues -- 0.25133 0.25692 0.26877 0.29206 0.29701 Alpha virt. eigenvalues -- 0.29955 0.31071 0.31177 0.32563 0.33381 Alpha virt. eigenvalues -- 0.33729 0.35817 0.36645 0.38796 0.39718 Alpha virt. eigenvalues -- 0.41808 0.43046 0.44331 0.45470 0.48026 Alpha virt. eigenvalues -- 0.50363 0.50721 0.51723 0.51812 0.53300 Alpha virt. eigenvalues -- 0.53321 0.53786 0.54406 0.55061 0.55361 Alpha virt. eigenvalues -- 0.55470 0.56618 0.57137 0.57419 0.58100 Alpha virt. eigenvalues -- 0.58666 0.58886 0.58971 0.59423 0.59713 Alpha virt. eigenvalues -- 0.60248 0.60587 0.60636 0.60977 0.61146 Alpha virt. eigenvalues -- 0.61269 0.61553 0.63316 0.63465 0.64366 Alpha virt. eigenvalues -- 0.65363 0.66604 0.66921 0.68820 0.69798 Alpha virt. eigenvalues -- 0.71938 0.72819 0.73738 0.74476 0.76429 Alpha virt. eigenvalues -- 0.77281 0.78128 0.80231 0.81179 0.81676 Alpha virt. eigenvalues -- 0.82114 0.83009 0.83093 0.83174 0.84305 Alpha virt. eigenvalues -- 0.84526 0.85163 0.85575 0.86227 0.87080 Alpha virt. eigenvalues -- 0.87993 0.88067 0.89627 0.90860 0.90863 Alpha virt. eigenvalues -- 0.91628 0.91820 0.92656 0.93780 0.94606 Alpha virt. eigenvalues -- 0.94799 0.96504 0.96522 0.97328 0.98992 Alpha virt. eigenvalues -- 0.99591 1.00467 1.00679 1.02876 1.04215 Alpha virt. eigenvalues -- 1.06177 1.06386 1.07827 1.08648 1.09521 Alpha virt. eigenvalues -- 1.10379 1.11896 1.13637 1.13943 1.15045 Alpha virt. eigenvalues -- 1.15429 1.16490 1.18266 1.20028 1.21325 Alpha virt. eigenvalues -- 1.22242 1.25235 1.26594 1.28057 1.28281 Alpha virt. eigenvalues -- 1.29651 1.29727 1.32319 1.35503 1.36782 Alpha virt. eigenvalues -- 1.37692 1.39642 1.41227 1.42950 1.43085 Alpha virt. eigenvalues -- 1.43260 1.45001 1.45660 1.46479 1.47034 Alpha virt. eigenvalues -- 1.47747 1.48331 1.49331 1.49597 1.50669 Alpha virt. eigenvalues -- 1.50783 1.51145 1.52678 1.54996 1.59097 Alpha virt. eigenvalues -- 1.60393 1.63773 1.71173 1.71855 1.72163 Alpha virt. eigenvalues -- 1.75646 1.77334 1.78199 1.78971 1.79027 Alpha virt. eigenvalues -- 1.79687 1.79937 1.80391 1.81765 1.82428 Alpha virt. eigenvalues -- 1.82748 1.83083 1.86672 1.88095 1.88110 Alpha virt. eigenvalues -- 1.89478 1.89701 1.90281 1.90641 1.92906 Alpha virt. eigenvalues -- 1.94298 1.95565 1.96974 1.97645 1.97761 Alpha virt. eigenvalues -- 2.00400 2.02469 2.03080 2.04642 2.05351 Alpha virt. eigenvalues -- 2.06746 2.07507 2.08561 2.10965 2.11214 Alpha virt. eigenvalues -- 2.12724 2.13244 2.13773 2.14976 2.15267 Alpha virt. eigenvalues -- 2.15827 2.16295 2.17083 2.19708 2.22123 Alpha virt. eigenvalues -- 2.23346 2.24128 2.27643 2.28627 2.29357 Alpha virt. eigenvalues -- 2.29942 2.30748 2.30960 2.32704 2.33904 Alpha virt. eigenvalues -- 2.35067 2.38837 2.39293 2.42991 2.45826 Alpha virt. eigenvalues -- 2.47188 2.47900 2.54183 2.54748 2.55494 Alpha virt. eigenvalues -- 2.57317 2.58638 2.59955 2.62088 2.64412 Alpha virt. eigenvalues -- 2.65203 2.65444 2.67422 2.68152 2.68214 Alpha virt. eigenvalues -- 2.71328 2.72308 2.72581 2.73054 2.74832 Alpha virt. eigenvalues -- 2.74963 2.76151 2.77328 2.80247 2.82837 Alpha virt. eigenvalues -- 2.83412 2.89584 2.91130 2.92926 2.98883 Alpha virt. eigenvalues -- 3.01026 3.03424 3.09741 3.11193 3.14850 Alpha virt. eigenvalues -- 3.15914 3.24000 3.40663 3.41872 4.02538 Alpha virt. eigenvalues -- 4.07936 4.08185 4.08457 4.10436 4.11650 Alpha virt. eigenvalues -- 4.11734 4.14840 4.16797 4.27124 4.32574 Alpha virt. eigenvalues -- 4.33080 4.33256 4.35489 4.37572 4.43520 Alpha virt. eigenvalues -- 4.45787 4.54525 4.57800 4.59265 4.70852 Alpha virt. eigenvalues -- 4.74604 4.95112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196958 0.361221 -0.067258 0.007209 0.000482 0.006399 2 C 0.361221 4.625155 0.533750 -0.011324 -0.033451 -0.015350 3 C -0.067258 0.533750 4.971404 0.519837 -0.035623 -0.044055 4 C 0.007209 -0.011324 0.519837 4.863745 0.544983 -0.025287 5 C 0.000482 -0.033451 -0.035623 0.544983 4.852042 0.547451 6 C 0.006399 -0.015350 -0.044055 -0.025287 0.547451 4.863825 7 C -0.039188 0.511182 -0.053929 -0.045186 -0.036356 0.519616 8 H -0.011242 -0.046465 0.006151 0.000291 0.004830 -0.044378 9 H -0.000175 0.003545 0.000761 0.004520 -0.042139 0.357911 10 H 0.000005 0.000658 0.004783 -0.042112 0.359503 -0.043077 11 H -0.000195 0.003223 -0.036999 0.358476 -0.042525 0.004464 12 H -0.011104 -0.040945 0.352638 -0.040769 0.004654 0.000315 13 C 0.459643 -0.025564 -0.009968 0.000136 0.000012 -0.000234 14 C -0.029416 0.004209 0.000547 -0.000004 0.000000 0.000002 15 C -0.020050 0.000689 -0.000015 0.000000 0.000000 0.000000 16 H 0.005287 0.000273 0.000001 0.000000 0.000000 0.000000 17 C 0.000689 -0.000008 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 0.000023 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 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 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 28 C -0.019705 0.001777 0.000054 0.000000 0.000000 0.000001 29 C -0.000290 0.000000 0.000003 0.000000 0.000000 0.000000 30 O -0.002108 0.000085 -0.000015 -0.000001 0.000000 0.000000 31 C -0.001320 -0.003519 0.001243 0.000042 0.000000 -0.000004 32 O -0.003085 0.000144 0.003606 -0.000459 -0.000002 0.000009 33 C 0.115460 -0.019596 -0.002416 0.000050 0.000012 -0.000016 34 H -0.012296 0.000349 -0.000344 -0.000037 0.000000 -0.000075 35 O 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000794 -0.000045 0.000000 0.000000 0.000000 0.000000 37 H 0.005234 -0.000067 -0.000007 0.000000 0.000000 0.000000 38 H -0.057335 -0.007943 0.003865 0.000053 -0.000006 0.000000 39 H 0.351195 -0.038219 0.005774 -0.000180 0.000003 0.000171 7 8 9 10 11 12 1 C -0.039188 -0.011242 -0.000175 0.000005 -0.000195 -0.011104 2 C 0.511182 -0.046465 0.003545 0.000658 0.003223 -0.040945 3 C -0.053929 0.006151 0.000761 0.004783 -0.036999 0.352638 4 C -0.045186 0.000291 0.004520 -0.042112 0.358476 -0.040769 5 C -0.036356 0.004830 -0.042139 0.359503 -0.042525 0.004654 6 C 0.519616 -0.044378 0.357911 -0.043077 0.004464 0.000315 7 C 5.013854 0.352031 -0.039015 0.004760 0.000904 0.005758 8 H 0.352031 0.610211 -0.005677 -0.000180 0.000017 -0.000164 9 H -0.039015 -0.005677 0.591406 -0.005418 -0.000181 0.000016 10 H 0.004760 -0.000180 -0.005418 0.590457 -0.005376 -0.000170 11 H 0.000904 0.000017 -0.000181 -0.005376 0.583792 -0.005298 12 H 0.005758 -0.000164 0.000016 -0.000170 -0.005298 0.575895 13 C 0.005175 0.000174 0.000002 0.000000 0.000003 0.003467 14 C -0.000277 -0.000008 0.000000 0.000000 0.000000 -0.000014 15 C 0.000023 0.000001 0.000000 0.000000 0.000000 0.000008 16 H -0.000007 0.000002 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 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-0.020050 0.005287 0.000689 -0.000015 2 C -0.025564 0.004209 0.000689 0.000273 -0.000008 0.000000 3 C -0.009968 0.000547 -0.000015 0.000001 0.000000 0.000000 4 C 0.000136 -0.000004 0.000000 0.000000 0.000000 0.000000 5 C 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.000234 0.000002 0.000000 0.000000 0.000000 0.000000 7 C 0.005175 -0.000277 0.000023 -0.000007 0.000000 0.000000 8 H 0.000174 -0.000008 0.000001 0.000002 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 0.003467 -0.000014 0.000008 0.000002 0.000000 0.000000 13 C 4.948814 0.516473 -0.029416 -0.010301 0.004209 0.000547 14 C 0.516473 4.948814 0.459643 -0.048813 -0.025564 -0.009968 15 C -0.029416 0.459643 5.196958 0.351195 0.361221 -0.067258 16 H -0.010301 -0.048813 0.351195 0.587278 -0.038219 0.005774 17 C 0.004209 -0.025564 0.361221 -0.038219 4.625155 0.533750 18 C 0.000547 -0.009968 -0.067258 0.005774 0.533750 4.971404 19 C -0.000004 0.000136 0.007209 -0.000180 -0.011324 0.519837 20 C 0.000000 0.000012 0.000482 0.000003 -0.033451 -0.035623 21 C 0.000002 -0.000234 0.006399 0.000171 -0.015350 -0.044055 22 C -0.000277 0.005175 -0.039188 -0.006895 0.511182 -0.053929 23 H -0.000008 0.000174 -0.011242 0.008686 -0.046465 0.006151 24 H 0.000000 0.000002 -0.000175 -0.000010 0.003545 0.000761 25 H 0.000000 0.000000 0.000005 0.000000 0.000658 0.004783 26 H 0.000000 0.000003 -0.000195 0.000003 0.003223 -0.036999 27 H -0.000014 0.003467 -0.011104 0.000054 -0.040945 0.352638 28 C -0.027243 -0.007919 0.115460 -0.018352 -0.019596 -0.002416 29 C 0.000020 -0.004533 -0.001320 0.001831 -0.003519 0.001243 30 O 0.002946 0.002946 -0.002108 -0.000026 0.000085 -0.000015 31 C -0.004533 0.000020 -0.000290 -0.000002 0.000000 0.000003 32 O -0.001315 0.000068 0.000007 0.000001 0.000000 0.000000 33 C -0.007919 -0.027243 -0.019705 -0.006547 0.001777 0.000054 34 H 0.001608 0.000392 0.000794 0.000302 -0.000045 0.000000 35 O 0.000068 -0.001315 -0.003085 0.000073 0.000144 0.003606 36 H 0.000392 0.001608 -0.012296 -0.004945 0.000349 -0.000344 37 H -0.037697 0.368824 -0.057335 0.004847 -0.007943 0.003865 38 H 0.368824 -0.037697 0.005234 -0.000049 -0.000067 -0.000007 39 H -0.048813 -0.010301 0.005287 0.006890 0.000273 0.000001 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000023 0.000001 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 -0.000277 -0.000008 0.000000 14 C 0.000136 0.000012 -0.000234 0.005175 0.000174 0.000002 15 C 0.007209 0.000482 0.006399 -0.039188 -0.011242 -0.000175 16 H -0.000180 0.000003 0.000171 -0.006895 0.008686 -0.000010 17 C -0.011324 -0.033451 -0.015350 0.511182 -0.046465 0.003545 18 C 0.519837 -0.035623 -0.044055 -0.053929 0.006151 0.000761 19 C 4.863745 0.544983 -0.025287 -0.045186 0.000291 0.004520 20 C 0.544983 4.852042 0.547451 -0.036356 0.004830 -0.042139 21 C -0.025287 0.547451 4.863825 0.519616 -0.044378 0.357911 22 C -0.045186 -0.036356 0.519616 5.013854 0.352031 -0.039015 23 H 0.000291 0.004830 -0.044378 0.352031 0.610211 -0.005677 24 H 0.004520 -0.042139 0.357911 -0.039015 -0.005677 0.591406 25 H -0.042112 0.359503 -0.043077 0.004760 -0.000180 -0.005418 26 H 0.358476 -0.042525 0.004464 0.000904 0.000017 -0.000181 27 H -0.040769 0.004654 0.000315 0.005758 -0.000164 0.000016 28 C 0.000050 0.000012 -0.000016 -0.002808 -0.000219 0.000000 29 C 0.000042 0.000000 -0.000004 -0.000332 0.000008 0.000000 30 O -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 32 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000001 -0.000003 -0.000020 0.000000 34 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000000 35 O -0.000459 -0.000002 0.000009 -0.000065 0.000000 0.000000 36 H -0.000037 0.000000 -0.000075 0.003119 0.000488 0.000000 37 H 0.000053 -0.000006 0.000000 0.000252 0.000005 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 0.000002 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000008 -0.019705 -0.000290 -0.002108 2 C 0.000000 0.000000 0.000000 0.001777 0.000000 0.000085 3 C 0.000000 0.000000 0.000000 0.000054 0.000003 -0.000015 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 -0.000003 0.000001 -0.000001 8 H 0.000000 0.000000 0.000000 -0.000020 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 -0.000045 0.000008 -0.000107 13 C 0.000000 0.000000 -0.000014 -0.027243 0.000020 0.002946 14 C 0.000000 0.000003 0.003467 -0.007919 -0.004533 0.002946 15 C 0.000005 -0.000195 -0.011104 0.115460 -0.001320 -0.002108 16 H 0.000000 0.000003 0.000054 -0.018352 0.001831 -0.000026 17 C 0.000658 0.003223 -0.040945 -0.019596 -0.003519 0.000085 18 C 0.004783 -0.036999 0.352638 -0.002416 0.001243 -0.000015 19 C -0.042112 0.358476 -0.040769 0.000050 0.000042 -0.000001 20 C 0.359503 -0.042525 0.004654 0.000012 0.000000 0.000000 21 C -0.043077 0.004464 0.000315 -0.000016 -0.000004 0.000000 22 C 0.004760 0.000904 0.005758 -0.002808 -0.000332 -0.000001 23 H -0.000180 0.000017 -0.000164 -0.000219 0.000008 0.000000 24 H -0.005418 -0.000181 0.000016 0.000000 0.000000 0.000000 25 H 0.590457 -0.005376 -0.000170 0.000000 0.000000 0.000000 26 H -0.005376 0.583792 -0.005298 0.000000 0.000000 0.000000 27 H -0.000170 -0.005298 0.575895 0.000016 0.001118 -0.000107 28 C 0.000000 0.000000 0.000016 5.432964 0.328700 -0.100304 29 C 0.000000 0.000000 0.001118 0.328700 4.309904 0.218807 30 O 0.000000 0.000000 -0.000107 -0.100304 0.218807 8.354501 31 C 0.000000 0.000000 0.000008 -0.031899 -0.023411 0.218807 32 O 0.000000 0.000000 0.000000 0.003431 0.000055 -0.064890 33 C 0.000000 0.000000 -0.000045 0.338720 -0.031899 -0.100304 34 H 0.000000 0.000000 0.000000 -0.029666 0.003827 0.002656 35 O 0.000000 -0.000015 0.003169 -0.073996 0.594310 -0.064890 36 H 0.000000 0.000000 -0.000006 0.354276 -0.026242 0.002656 37 H 0.000000 0.000006 0.003937 0.000995 0.000461 -0.000048 38 H 0.000000 0.000000 0.000006 -0.000017 -0.000051 -0.000048 39 H 0.000000 0.000000 0.000002 -0.006547 -0.000002 -0.000026 31 32 33 34 35 36 1 C -0.001320 -0.003085 0.115460 -0.012296 0.000007 0.000794 2 C -0.003519 0.000144 -0.019596 0.000349 0.000000 -0.000045 3 C 0.001243 0.003606 -0.002416 -0.000344 0.000000 0.000000 4 C 0.000042 -0.000459 0.000050 -0.000037 0.000000 0.000000 5 C 0.000000 -0.000002 0.000012 0.000000 0.000000 0.000000 6 C -0.000004 0.000009 -0.000016 -0.000075 0.000000 0.000000 7 C -0.000332 -0.000065 -0.002808 0.003119 0.000000 -0.000004 8 H 0.000008 0.000000 -0.000219 0.000488 0.000000 -0.000001 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 -0.000015 0.000000 0.000000 0.000000 0.000000 12 H 0.001118 0.003169 0.000016 -0.000006 0.000000 0.000000 13 C -0.004533 -0.001315 -0.007919 0.001608 0.000068 0.000392 14 C 0.000020 0.000068 -0.027243 0.000392 -0.001315 0.001608 15 C -0.000290 0.000007 -0.019705 0.000794 -0.003085 -0.012296 16 H -0.000002 0.000001 -0.006547 0.000302 0.000073 -0.004945 17 C 0.000000 0.000000 0.001777 -0.000045 0.000144 0.000349 18 C 0.000003 0.000000 0.000054 0.000000 0.003606 -0.000344 19 C 0.000000 0.000000 0.000000 0.000000 -0.000459 -0.000037 20 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 21 C 0.000000 0.000000 0.000001 0.000000 0.000009 -0.000075 22 C 0.000001 0.000000 -0.000003 -0.000004 -0.000065 0.003119 23 H 0.000000 0.000000 -0.000020 -0.000001 0.000000 0.000488 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 -0.000015 0.000000 27 H 0.000008 0.000000 -0.000045 0.000000 0.003169 -0.000006 28 C -0.031899 0.003431 0.338720 -0.029666 -0.073996 0.354276 29 C -0.023411 0.000055 -0.031899 0.003827 0.594310 -0.026242 30 O 0.218807 -0.064890 -0.100304 0.002656 -0.064890 0.002656 31 C 4.309904 0.594310 0.328700 -0.026242 0.000055 0.003827 32 O 0.594310 7.996246 -0.073996 0.000304 -0.000026 -0.000031 33 C 0.328700 -0.073996 5.432964 0.354276 0.003431 -0.029666 34 H -0.026242 0.000304 0.354276 0.528060 -0.000031 -0.002990 35 O 0.000055 -0.000026 0.003431 -0.000031 7.996246 0.000304 36 H 0.003827 -0.000031 -0.029666 -0.002990 0.000304 0.528060 37 H -0.000051 0.000001 -0.000017 0.000007 -0.000181 -0.000066 38 H 0.000461 -0.000181 0.000995 -0.000066 0.000001 0.000007 39 H 0.001831 0.000073 -0.018352 -0.004945 0.000001 0.000302 37 38 39 1 C 0.005234 -0.057335 0.351195 2 C -0.000067 -0.007943 -0.038219 3 C -0.000007 0.003865 0.005774 4 C 0.000000 0.000053 -0.000180 5 C 0.000000 -0.000006 0.000003 6 C 0.000000 0.000000 0.000171 7 C 0.000001 0.000252 -0.006895 8 H 0.000000 0.000005 0.008686 9 H 0.000000 0.000000 -0.000010 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000006 0.000003 12 H 0.000006 0.003937 0.000054 13 C -0.037697 0.368824 -0.048813 14 C 0.368824 -0.037697 -0.010301 15 C -0.057335 0.005234 0.005287 16 H 0.004847 -0.000049 0.006890 17 C -0.007943 -0.000067 0.000273 18 C 0.003865 -0.000007 0.000001 19 C 0.000053 0.000000 0.000000 20 C -0.000006 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 22 C 0.000252 0.000001 -0.000007 23 H 0.000005 0.000000 0.000002 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 0.003937 0.000006 0.000002 28 C 0.000995 -0.000017 -0.006547 29 C 0.000461 -0.000051 -0.000002 30 O -0.000048 -0.000048 -0.000026 31 C -0.000051 0.000461 0.001831 32 O 0.000001 -0.000181 0.000073 33 C -0.000017 0.000995 -0.018352 34 H 0.000007 -0.000066 -0.004945 35 O -0.000181 0.000001 0.000001 36 H -0.000066 0.000007 0.000302 37 H 0.571431 -0.007652 -0.000049 38 H -0.007652 0.571431 0.004847 39 H -0.000049 0.004847 0.587278 Mulliken charges: 1 1 C -0.235834 2 C 0.196235 3 C -0.153787 4 C -0.133985 5 C -0.123871 6 C -0.127689 7 C -0.192613 8 H 0.125457 9 H 0.134454 10 H 0.136166 11 H 0.139701 12 H 0.147560 13 C -0.109208 14 C -0.109208 15 C -0.235834 16 H 0.161677 17 C 0.196235 18 C -0.153787 19 C -0.133985 20 C -0.123871 21 C -0.127689 22 C -0.192613 23 H 0.125457 24 H 0.134454 25 H 0.136166 26 H 0.139701 27 H 0.147560 28 C -0.235683 29 C 0.631265 30 O -0.468490 31 C 0.631265 32 O -0.457358 33 C -0.235683 34 H 0.180566 35 O -0.457358 36 H 0.180566 37 H 0.151194 38 H 0.151194 39 H 0.161677 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.074157 2 C 0.196235 3 C -0.006226 4 C 0.005717 5 C 0.012295 6 C 0.006764 7 C -0.067156 13 C 0.041985 14 C 0.041985 15 C -0.074157 17 C 0.196235 18 C -0.006226 19 C 0.005717 20 C 0.012295 21 C 0.006764 22 C -0.067156 28 C -0.055117 29 C 0.631265 30 O -0.468490 31 C 0.631265 32 O -0.457358 33 C -0.055117 35 O -0.457358 Electronic spatial extent (au): = 8343.4989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2418 Y= -0.5988 Z= 0.0000 Tot= 5.2759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.9331 YY= -122.9723 ZZ= -117.8855 XY= 8.0810 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6695 YY= 5.2914 ZZ= 10.3781 XY= 8.0810 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2942 YYY= -1.8663 ZZZ= 0.0000 XYY= 14.2350 XXY= -17.2487 XXZ= 0.0000 XZZ= -34.0968 YZZ= 9.2076 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1680.4572 YYYY= -674.0907 ZZZZ= -7891.7742 XXXY= 28.5265 XXXZ= 0.0000 YYYX= 16.1482 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -362.0573 XXZZ= -1838.6285 YYZZ= -1603.2305 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 168.0383 N-N= 1.797487039072D+03 E-N=-5.913073131274D+03 KE= 9.880088380043D+02 Symmetry A' KE= 5.315232769478D+02 Symmetry A" KE= 4.564855610565D+02 1\1\GINC-COMPUTE-0-4\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\\0,1\C,-0.015324087,-0.0353144197,-0.0125149516\C, -0.0034520779,-0.0254100175,1.4594304044\C,1.1867577541,-0.0231590317, 2.2091687827\C,1.1472925441,0.0096488386,3.6005706197\C,-0.0768481777, 0.0314797425,4.2727249494\C,-1.2673729405,0.0148784498,3.5426611858\C, -1.2285207514,-0.0176976839,2.1512405748\H,-2.1585813907,-0.0244401143 ,1.5862271685\H,-2.2245300879,0.0290005492,4.0568197845\H,-0.102759749 9,0.0544704146,5.3587006361\H,2.0768271521,0.0067196033,4.162849446\H, 2.1459324735,-0.0718743095,1.7049944747\C,1.0104824584,0.5284710489,-0 .8039833228\C,0.9909256607,0.4869388287,-2.186960688\C,-0.056352558,-0 .1224454276,-2.9138819127\H,-1.0459620839,-0.0723500733,-2.4664407703\ C,-0.0860776791,-0.2008796786,-4.3835167851\C,1.0824738667,-0.24462378 53,-5.165364523\C,1.0036880422,-0.2953199959,-6.5545569572\C,-0.238971 2141,-0.312816382,-7.1919582337\C,-1.4083812181,-0.2845768563,-6.42887 19447\C,-1.3302078359,-0.2336476803,-5.0396573626\H,-2.2439289801,-0.2 056903853,-4.4492079891\H,-2.3796934764,-0.3005155671,-6.9157053428\H, -0.2955718804,-0.3549992747,-8.2761907461\H,1.9169688256,-0.3327670208 ,-7.1416826487\H,2.0555501735,-0.2638166537,-4.6864749863\C,0.00485843 41,-2.1584320144,-2.107619983\C,1.3619166586,-2.5510075452,-2.54928766 8\O,2.1876850341,-2.5674484116,-1.4199072116\C,1.394138775,-2.48257834 45,-0.2706703632\O,1.8505518875,-2.6878955063,0.8228298098\C,0.0248120 61,-2.1160570591,-0.6965804638\H,-0.8099063302,-2.3660165577,-0.054880 4299\O,1.7874291115,-2.8219475672,-3.6409567348\H,-0.8474431115,-2.445 7323626,-2.7093292671\H,1.8722300521,0.8259458511,-2.7250964076\H,1.90 63500451,0.8984055188,-0.3122689754\H,-1.0172214417,-0.0113143812,-0.4 340191901\\Version=EM64L-G09RevD.01\State=1-A'\HF=-997.3759146\RMSD=3. 012e-09\RMSF=1.120e-05\Dipole=-1.6214574,1.2958297,-0.0159859\Quadrupo le=2.1898706,-9.8953344,7.7054638,7.760009,-0.1548975,0.4191472\PG=CS [SG(O1),X(C20H16O2)]\\@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 52 minutes 57.2 seconds. File lengths (MBytes): RWF= 92 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 11:05:47 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-13362/246442/Gau-14370.chk" ----------- C20H16O3 TS ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.015324087,-0.0353144197,-0.0125149516 C,0,-0.0034520779,-0.0254100175,1.4594304044 C,0,1.1867577541,-0.0231590317,2.2091687827 C,0,1.1472925441,0.0096488386,3.6005706197 C,0,-0.0768481777,0.0314797425,4.2727249494 C,0,-1.2673729405,0.0148784498,3.5426611858 C,0,-1.2285207514,-0.0176976839,2.1512405748 H,0,-2.1585813907,-0.0244401143,1.5862271685 H,0,-2.2245300879,0.0290005492,4.0568197845 H,0,-0.1027597499,0.0544704146,5.3587006361 H,0,2.0768271521,0.0067196033,4.162849446 H,0,2.1459324735,-0.0718743095,1.7049944747 C,0,1.0104824584,0.5284710489,-0.8039833228 C,0,0.9909256607,0.4869388287,-2.186960688 C,0,-0.056352558,-0.1224454276,-2.9138819127 H,0,-1.0459620839,-0.0723500733,-2.4664407703 C,0,-0.0860776791,-0.2008796786,-4.3835167851 C,0,1.0824738667,-0.2446237853,-5.165364523 C,0,1.0036880422,-0.2953199959,-6.5545569572 C,0,-0.2389712141,-0.312816382,-7.1919582337 C,0,-1.4083812181,-0.2845768563,-6.4288719447 C,0,-1.3302078359,-0.2336476803,-5.0396573626 H,0,-2.2439289801,-0.2056903853,-4.4492079891 H,0,-2.3796934764,-0.3005155671,-6.9157053428 H,0,-0.2955718804,-0.3549992747,-8.2761907461 H,0,1.9169688256,-0.3327670208,-7.1416826487 H,0,2.0555501735,-0.2638166537,-4.6864749863 C,0,0.0048584341,-2.1584320144,-2.107619983 C,0,1.3619166586,-2.5510075452,-2.549287668 O,0,2.1876850341,-2.5674484116,-1.4199072116 C,0,1.394138775,-2.4825783445,-0.2706703632 O,0,1.8505518875,-2.6878955063,0.8228298098 C,0,0.024812061,-2.1160570591,-0.6965804638 H,0,-0.8099063302,-2.3660165577,-0.0548804299 O,0,1.7874291115,-2.8219475672,-3.6409567348 H,0,-0.8474431115,-2.4457323626,-2.7093292671 H,0,1.8722300521,0.8259458511,-2.7250964076 H,0,1.9063500451,0.8984055188,-0.3122689754 H,0,-1.0172214417,-0.0113143812,-0.4340191901 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.472 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.413 calculate D2E/DX2 analytically ! ! R3 R(1,33) 2.1907 calculate D2E/DX2 analytically ! ! R4 R(1,39) 1.0872 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4067 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4069 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3923 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0847 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3967 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0864 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3966 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3923 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0883 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3837 calculate D2E/DX2 analytically ! ! R17 R(13,38) 1.0868 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.413 calculate D2E/DX2 analytically ! ! R19 R(14,37) 1.0868 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0872 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.472 calculate D2E/DX2 analytically ! ! R22 R(15,28) 2.1907 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.4067 calculate D2E/DX2 analytically ! ! R24 R(17,22) 1.4069 calculate D2E/DX2 analytically ! ! R25 R(18,19) 1.3923 calculate D2E/DX2 analytically ! ! R26 R(18,27) 1.0847 calculate D2E/DX2 analytically ! ! R27 R(19,20) 1.3967 calculate D2E/DX2 analytically ! ! R28 R(19,26) 1.0864 calculate D2E/DX2 analytically ! ! R29 R(20,21) 1.3966 calculate D2E/DX2 analytically ! ! R30 R(20,25) 1.0865 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.3923 calculate D2E/DX2 analytically ! ! R32 R(21,24) 1.0866 calculate D2E/DX2 analytically ! ! R33 R(22,23) 1.0883 calculate D2E/DX2 analytically ! ! R34 R(28,29) 1.4801 calculate D2E/DX2 analytically ! ! R35 R(28,33) 1.4118 calculate D2E/DX2 analytically ! ! R36 R(28,36) 1.0821 calculate D2E/DX2 analytically ! ! R37 R(29,30) 1.3992 calculate D2E/DX2 analytically ! ! R38 R(29,35) 1.2026 calculate D2E/DX2 analytically ! ! R39 R(30,31) 1.3992 calculate D2E/DX2 analytically ! ! R40 R(31,32) 1.2026 calculate D2E/DX2 analytically ! ! R41 R(31,33) 1.4801 calculate D2E/DX2 analytically ! ! R42 R(33,34) 1.0821 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 123.4744 calculate D2E/DX2 analytically ! ! A2 A(2,1,33) 108.5715 calculate D2E/DX2 analytically ! ! A3 A(2,1,39) 113.2631 calculate D2E/DX2 analytically ! ! A4 A(13,1,33) 100.9976 calculate D2E/DX2 analytically ! ! A5 A(13,1,39) 116.2981 calculate D2E/DX2 analytically ! ! A6 A(33,1,39) 85.2268 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.6697 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 118.993 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.3373 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5761 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 120.0261 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.3807 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.4061 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.5319 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.0583 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6932 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.1477 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.1578 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9254 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.2233 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.8512 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.052 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.264 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.6793 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 122.5198 calculate D2E/DX2 analytically ! ! A26 A(1,13,38) 118.7382 calculate D2E/DX2 analytically ! ! A27 A(14,13,38) 118.2971 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 122.5198 calculate D2E/DX2 analytically ! ! A29 A(13,14,37) 118.2971 calculate D2E/DX2 analytically ! ! A30 A(15,14,37) 118.7382 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 116.2981 calculate D2E/DX2 analytically ! ! A32 A(14,15,17) 123.4744 calculate D2E/DX2 analytically ! ! A33 A(14,15,28) 100.9976 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 113.2631 calculate D2E/DX2 analytically ! ! A35 A(16,15,28) 85.2268 calculate D2E/DX2 analytically ! ! A36 A(17,15,28) 108.5715 calculate D2E/DX2 analytically ! ! A37 A(15,17,18) 122.6697 calculate D2E/DX2 analytically ! ! A38 A(15,17,22) 118.993 calculate D2E/DX2 analytically ! ! A39 A(18,17,22) 118.3373 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 120.5761 calculate D2E/DX2 analytically ! ! A41 A(17,18,27) 120.0261 calculate D2E/DX2 analytically ! ! A42 A(19,18,27) 119.3807 calculate D2E/DX2 analytically ! ! A43 A(18,19,20) 120.4061 calculate D2E/DX2 analytically ! ! A44 A(18,19,26) 119.5319 calculate D2E/DX2 analytically ! ! A45 A(20,19,26) 120.0583 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 119.6932 calculate D2E/DX2 analytically ! ! A47 A(19,20,25) 120.1477 calculate D2E/DX2 analytically ! ! A48 A(21,20,25) 120.1578 calculate D2E/DX2 analytically ! ! A49 A(20,21,22) 119.9254 calculate D2E/DX2 analytically ! ! A50 A(20,21,24) 120.2233 calculate D2E/DX2 analytically ! ! A51 A(22,21,24) 119.8512 calculate D2E/DX2 analytically ! ! A52 A(17,22,21) 121.052 calculate D2E/DX2 analytically ! ! A53 A(17,22,23) 119.264 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.6793 calculate D2E/DX2 analytically ! ! A55 A(15,28,29) 99.3402 calculate D2E/DX2 analytically ! ! A56 A(15,28,33) 109.8976 calculate D2E/DX2 analytically ! ! A57 A(15,28,36) 91.1514 calculate D2E/DX2 analytically ! ! A58 A(29,28,33) 107.0518 calculate D2E/DX2 analytically ! ! A59 A(29,28,36) 119.0638 calculate D2E/DX2 analytically ! ! A60 A(33,28,36) 125.088 calculate D2E/DX2 analytically ! ! A61 A(28,29,30) 107.66 calculate D2E/DX2 analytically ! ! A62 A(28,29,35) 130.9228 calculate D2E/DX2 analytically ! ! A63 A(30,29,35) 121.4168 calculate D2E/DX2 analytically ! ! A64 A(29,30,31) 109.1205 calculate D2E/DX2 analytically ! ! A65 A(30,31,32) 121.4168 calculate D2E/DX2 analytically ! ! A66 A(30,31,33) 107.66 calculate D2E/DX2 analytically ! ! A67 A(32,31,33) 130.9228 calculate D2E/DX2 analytically ! ! A68 A(1,33,28) 109.8976 calculate D2E/DX2 analytically ! ! A69 A(1,33,31) 99.3402 calculate D2E/DX2 analytically ! ! A70 A(1,33,34) 91.1514 calculate D2E/DX2 analytically ! ! A71 A(28,33,31) 107.0518 calculate D2E/DX2 analytically ! ! A72 A(28,33,34) 125.088 calculate D2E/DX2 analytically ! ! A73 A(31,33,34) 119.0638 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -29.0068 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 150.986 calculate D2E/DX2 analytically ! ! D3 D(33,1,2,3) 88.602 calculate D2E/DX2 analytically ! ! D4 D(33,1,2,7) -91.4051 calculate D2E/DX2 analytically ! ! D5 D(39,1,2,3) -178.5956 calculate D2E/DX2 analytically ! ! D6 D(39,1,2,7) 1.3972 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 178.8133 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,38) 6.6031 calculate D2E/DX2 analytically ! ! D9 D(33,1,13,14) 57.6508 calculate D2E/DX2 analytically ! ! D10 D(33,1,13,38) -114.5594 calculate D2E/DX2 analytically ! ! D11 D(39,1,13,14) -32.4343 calculate D2E/DX2 analytically ! ! D12 D(39,1,13,38) 155.3555 calculate D2E/DX2 analytically ! ! D13 D(2,1,33,28) 179.5989 calculate D2E/DX2 analytically ! ! D14 D(2,1,33,31) -68.3412 calculate D2E/DX2 analytically ! ! D15 D(2,1,33,34) 51.3757 calculate D2E/DX2 analytically ! ! D16 D(13,1,33,28) -49.2502 calculate D2E/DX2 analytically ! ! D17 D(13,1,33,31) 62.8096 calculate D2E/DX2 analytically ! ! D18 D(13,1,33,34) -177.4734 calculate D2E/DX2 analytically ! ! D19 D(39,1,33,28) 66.6416 calculate D2E/DX2 analytically ! ! D20 D(39,1,33,31) 178.7015 calculate D2E/DX2 analytically ! ! D21 D(39,1,33,34) -61.5816 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) 178.8851 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,12) -2.6273 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,4) -1.1078 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,12) 177.3798 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,6) -178.8909 calculate D2E/DX2 analytically ! ! D27 D(1,2,7,8) 0.3162 calculate D2E/DX2 analytically ! ! D28 D(3,2,7,6) 1.1023 calculate D2E/DX2 analytically ! ! D29 D(3,2,7,8) -179.6906 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) 0.4452 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,11) 179.7487 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) -178.0521 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,11) 1.2514 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 0.2549 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,10) 179.842 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,6) -179.0449 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,10) 0.5422 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) -0.2646 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,9) 179.8392 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,7) -179.8517 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,9) 0.2522 calculate D2E/DX2 analytically ! ! D42 D(5,6,7,2) -0.4264 calculate D2E/DX2 analytically ! ! D43 D(5,6,7,8) -179.6303 calculate D2E/DX2 analytically ! ! D44 D(9,6,7,2) 179.4701 calculate D2E/DX2 analytically ! ! D45 D(9,6,7,8) 0.2662 calculate D2E/DX2 analytically ! ! D46 D(1,13,14,15) 0.0 calculate D2E/DX2 analytically ! ! D47 D(1,13,14,37) -172.2429 calculate D2E/DX2 analytically ! ! D48 D(38,13,14,15) 172.2429 calculate D2E/DX2 analytically ! ! D49 D(38,13,14,37) 0.0 calculate D2E/DX2 analytically ! ! D50 D(13,14,15,16) 32.4343 calculate D2E/DX2 analytically ! ! D51 D(13,14,15,17) -178.8133 calculate D2E/DX2 analytically ! ! D52 D(13,14,15,28) -57.6508 calculate D2E/DX2 analytically ! ! D53 D(37,14,15,16) -155.3555 calculate D2E/DX2 analytically ! ! D54 D(37,14,15,17) -6.6031 calculate D2E/DX2 analytically ! ! D55 D(37,14,15,28) 114.5594 calculate D2E/DX2 analytically ! ! D56 D(14,15,17,18) 29.0068 calculate D2E/DX2 analytically ! ! D57 D(14,15,17,22) -150.986 calculate D2E/DX2 analytically ! ! D58 D(16,15,17,18) 178.5956 calculate D2E/DX2 analytically ! ! D59 D(16,15,17,22) -1.3972 calculate D2E/DX2 analytically ! ! D60 D(28,15,17,18) -88.602 calculate D2E/DX2 analytically ! ! D61 D(28,15,17,22) 91.4051 calculate D2E/DX2 analytically ! ! D62 D(14,15,28,29) -62.8096 calculate D2E/DX2 analytically ! ! D63 D(14,15,28,33) 49.2502 calculate D2E/DX2 analytically ! ! D64 D(14,15,28,36) 177.4734 calculate D2E/DX2 analytically ! ! D65 D(16,15,28,29) -178.7015 calculate D2E/DX2 analytically ! ! D66 D(16,15,28,33) -66.6416 calculate D2E/DX2 analytically ! ! D67 D(16,15,28,36) 61.5816 calculate D2E/DX2 analytically ! ! D68 D(17,15,28,29) 68.3412 calculate D2E/DX2 analytically ! ! D69 D(17,15,28,33) -179.5989 calculate D2E/DX2 analytically ! ! D70 D(17,15,28,36) -51.3757 calculate D2E/DX2 analytically ! ! D71 D(15,17,18,19) -178.8851 calculate D2E/DX2 analytically ! ! D72 D(15,17,18,27) 2.6273 calculate D2E/DX2 analytically ! ! D73 D(22,17,18,19) 1.1078 calculate D2E/DX2 analytically ! ! D74 D(22,17,18,27) -177.3798 calculate D2E/DX2 analytically ! ! D75 D(15,17,22,21) 178.8909 calculate D2E/DX2 analytically ! ! D76 D(15,17,22,23) -0.3162 calculate D2E/DX2 analytically ! ! D77 D(18,17,22,21) -1.1023 calculate D2E/DX2 analytically ! ! D78 D(18,17,22,23) 179.6906 calculate D2E/DX2 analytically ! ! D79 D(17,18,19,20) -0.4452 calculate D2E/DX2 analytically ! ! D80 D(17,18,19,26) -179.7487 calculate D2E/DX2 analytically ! ! D81 D(27,18,19,20) 178.0521 calculate D2E/DX2 analytically ! ! D82 D(27,18,19,26) -1.2514 calculate D2E/DX2 analytically ! ! D83 D(18,19,20,21) -0.2549 calculate D2E/DX2 analytically ! ! D84 D(18,19,20,25) -179.842 calculate D2E/DX2 analytically ! ! D85 D(26,19,20,21) 179.0449 calculate D2E/DX2 analytically ! ! D86 D(26,19,20,25) -0.5422 calculate D2E/DX2 analytically ! ! D87 D(19,20,21,22) 0.2646 calculate D2E/DX2 analytically ! ! D88 D(19,20,21,24) -179.8392 calculate D2E/DX2 analytically ! ! D89 D(25,20,21,22) 179.8517 calculate D2E/DX2 analytically ! ! D90 D(25,20,21,24) -0.2522 calculate D2E/DX2 analytically ! ! D91 D(20,21,22,17) 0.4264 calculate D2E/DX2 analytically ! ! D92 D(20,21,22,23) 179.6303 calculate D2E/DX2 analytically ! ! D93 D(24,21,22,17) -179.4701 calculate D2E/DX2 analytically ! ! D94 D(24,21,22,23) -0.2662 calculate D2E/DX2 analytically ! ! D95 D(15,28,29,30) 107.0225 calculate D2E/DX2 analytically ! ! D96 D(15,28,29,35) -72.7468 calculate D2E/DX2 analytically ! ! D97 D(33,28,29,30) -7.259 calculate D2E/DX2 analytically ! ! D98 D(33,28,29,35) 172.9716 calculate D2E/DX2 analytically ! ! D99 D(36,28,29,30) -156.3906 calculate D2E/DX2 analytically ! ! D100 D(36,28,29,35) 23.84 calculate D2E/DX2 analytically ! ! D101 D(15,28,33,1) 0.0 calculate D2E/DX2 analytically ! ! D102 D(15,28,33,31) -106.951 calculate D2E/DX2 analytically ! ! D103 D(15,28,33,34) 106.2831 calculate D2E/DX2 analytically ! ! D104 D(29,28,33,1) 106.951 calculate D2E/DX2 analytically ! ! D105 D(29,28,33,31) 0.0 calculate D2E/DX2 analytically ! ! D106 D(29,28,33,34) -146.7659 calculate D2E/DX2 analytically ! ! D107 D(36,28,33,1) -106.2831 calculate D2E/DX2 analytically ! ! D108 D(36,28,33,31) 146.7659 calculate D2E/DX2 analytically ! ! D109 D(36,28,33,34) 0.0 calculate D2E/DX2 analytically ! ! D110 D(28,29,30,31) 12.0246 calculate D2E/DX2 analytically ! ! D111 D(35,29,30,31) -168.1796 calculate D2E/DX2 analytically ! ! D112 D(29,30,31,32) 168.1796 calculate D2E/DX2 analytically ! ! D113 D(29,30,31,33) -12.0246 calculate D2E/DX2 analytically ! ! D114 D(30,31,33,1) -107.0225 calculate D2E/DX2 analytically ! ! D115 D(30,31,33,28) 7.259 calculate D2E/DX2 analytically ! ! D116 D(30,31,33,34) 156.3906 calculate D2E/DX2 analytically ! ! D117 D(32,31,33,1) 72.7468 calculate D2E/DX2 analytically ! ! D118 D(32,31,33,28) -172.9716 calculate D2E/DX2 analytically ! ! D119 D(32,31,33,34) -23.84 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 -0.015324 -0.035314 -0.012515 2 6 0 -0.003452 -0.025410 1.459430 3 6 0 1.186758 -0.023159 2.209169 4 6 0 1.147293 0.009649 3.600571 5 6 0 -0.076848 0.031480 4.272725 6 6 0 -1.267373 0.014878 3.542661 7 6 0 -1.228521 -0.017698 2.151241 8 1 0 -2.158581 -0.024440 1.586227 9 1 0 -2.224530 0.029001 4.056820 10 1 0 -0.102760 0.054470 5.358701 11 1 0 2.076827 0.006720 4.162849 12 1 0 2.145932 -0.071874 1.704994 13 6 0 1.010482 0.528471 -0.803983 14 6 0 0.990926 0.486939 -2.186961 15 6 0 -0.056353 -0.122445 -2.913882 16 1 0 -1.045962 -0.072350 -2.466441 17 6 0 -0.086078 -0.200880 -4.383517 18 6 0 1.082474 -0.244624 -5.165365 19 6 0 1.003688 -0.295320 -6.554557 20 6 0 -0.238971 -0.312816 -7.191958 21 6 0 -1.408381 -0.284577 -6.428872 22 6 0 -1.330208 -0.233648 -5.039657 23 1 0 -2.243929 -0.205690 -4.449208 24 1 0 -2.379693 -0.300516 -6.915705 25 1 0 -0.295572 -0.354999 -8.276191 26 1 0 1.916969 -0.332767 -7.141683 27 1 0 2.055550 -0.263817 -4.686475 28 6 0 0.004858 -2.158432 -2.107620 29 6 0 1.361917 -2.551008 -2.549288 30 8 0 2.187685 -2.567448 -1.419907 31 6 0 1.394139 -2.482578 -0.270670 32 8 0 1.850552 -2.687896 0.822830 33 6 0 0.024812 -2.116057 -0.696580 34 1 0 -0.809906 -2.366017 -0.054880 35 8 0 1.787429 -2.821948 -3.640957 36 1 0 -0.847443 -2.445732 -2.709329 37 1 0 1.872230 0.825946 -2.725096 38 1 0 1.906350 0.898406 -0.312269 39 1 0 -1.017221 -0.011314 -0.434019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472027 0.000000 3 C 2.526070 1.406667 0.000000 4 C 3.795799 2.431033 1.392348 0.000000 5 C 4.286202 2.814827 2.420320 1.396706 0.000000 6 C 3.769539 2.437000 2.793279 2.415365 1.396645 7 C 2.480725 1.406931 2.415979 2.783127 2.414428 8 H 2.673882 2.158856 3.402845 3.871375 3.399119 9 H 4.630790 3.417979 3.879874 3.402606 2.158508 10 H 5.372677 3.901352 3.404179 2.157698 1.086528 11 H 4.670389 3.411315 2.147087 1.086370 2.156618 12 H 2.760834 2.163866 1.084703 2.144093 3.397746 13 C 1.412995 2.541238 3.068298 4.437115 5.215578 14 C 2.452244 3.814113 4.429955 5.809284 6.563164 15 C 2.902965 4.374709 5.272649 6.626032 7.188284 16 H 2.661830 4.062203 5.181581 6.451800 6.809282 17 C 4.374709 5.846165 6.716785 8.081533 8.659365 18 C 5.272649 6.716785 7.378595 8.769862 9.513033 19 C 6.626032 8.081533 8.769862 10.160721 10.885972 20 C 7.188284 8.659365 9.513033 10.885972 11.470998 21 C 6.570569 8.016627 9.023239 10.354118 10.788746 22 C 5.200040 6.636399 7.676256 8.991704 9.400089 23 H 4.967892 6.321728 7.492457 8.737602 8.990250 24 H 7.301686 8.710058 9.801012 11.096301 11.427786 25 H 8.274604 9.745578 10.594819 11.969640 12.556771 26 H 7.392379 8.818256 9.384428 10.775233 11.592958 27 H 5.117288 6.486022 6.954324 8.341153 9.214206 28 C 2.982868 4.156164 4.958925 6.212018 6.746198 29 C 3.828932 4.930791 5.391067 6.665117 7.434994 30 O 3.639465 4.421948 4.543727 5.738383 6.654968 31 C 2.835900 3.314240 3.498764 4.610709 5.396919 32 O 3.348952 3.306270 3.076261 3.935373 4.797046 33 C 2.190673 3.003329 3.764800 4.923829 5.414448 34 H 2.462789 2.902059 3.821200 4.778780 5.001353 35 O 4.917401 6.086200 6.512910 7.801758 8.616492 36 H 3.711515 4.893755 5.847945 7.058520 7.448455 37 H 3.415074 4.664038 5.053496 6.419185 7.307502 38 H 2.157433 2.764000 2.779342 4.083671 5.070188 39 H 1.087217 2.147808 3.441527 4.578589 4.799956 6 7 8 9 10 6 C 0.000000 7 C 1.392344 0.000000 8 H 2.150217 1.088255 0.000000 9 H 1.086604 2.150685 2.472050 0.000000 10 H 2.157751 3.400051 4.296997 2.489468 0.000000 11 H 3.401231 3.869430 4.957685 4.302722 2.486552 12 H 3.877525 3.404263 4.306413 4.964091 4.292103 13 C 4.934138 3.747637 4.007715 5.860220 6.280339 14 C 6.176676 4.899040 4.941442 7.038015 7.636765 15 C 6.570569 5.200040 4.967892 7.301686 8.274604 16 H 6.013812 4.621612 4.202896 6.629647 7.882801 17 C 8.016627 6.636399 6.321728 8.710058 9.745578 18 C 9.023239 7.676256 7.492457 9.801012 10.594819 19 C 10.354118 8.991704 8.737602 11.096301 11.969640 20 C 10.788746 9.400089 8.990250 11.427786 12.556771 21 C 9.977025 8.586146 8.054333 10.522080 11.864505 22 C 8.586146 7.194858 6.680742 9.144107 10.474516 23 H 8.054333 6.680742 6.038759 8.509287 10.042279 24 H 10.522080 9.144107 8.509287 10.978568 12.488854 25 H 11.864505 10.474516 10.042279 12.488854 13.642401 26 H 11.154196 9.815895 9.637509 11.945265 12.668419 27 H 8.879086 7.589470 7.560622 9.739098 10.279356 28 C 6.186075 4.923602 4.783189 6.910525 7.788097 29 C 7.113985 5.934896 5.989986 7.947308 8.453997 30 O 6.575175 5.561006 5.864620 7.496915 7.620375 31 C 5.278488 4.338160 4.702375 6.174946 6.353514 32 O 4.942057 4.286644 4.873389 5.869115 5.648904 33 C 4.917499 3.752871 3.788572 5.679404 6.433809 34 H 4.338230 3.249124 3.161509 4.964206 5.972074 35 O 8.305647 7.106991 7.121833 9.136711 9.635374 36 H 6.731889 5.446624 5.102308 7.334947 8.479309 37 H 7.056892 5.839953 5.963062 7.963225 8.357244 38 H 5.070860 4.090909 4.580349 6.075275 6.075249 39 H 3.984627 2.593888 2.320403 4.650468 5.864825 11 12 13 14 15 11 H 0.000000 12 H 2.460082 0.000000 13 C 5.106735 2.818622 0.000000 14 C 6.459867 4.098003 1.383739 0.000000 15 C 7.392379 5.117288 2.452244 1.412995 0.000000 16 H 7.328407 5.252529 2.711773 2.130686 1.087217 17 C 8.818256 6.486022 3.814113 2.541238 1.472027 18 C 9.384428 6.954324 4.429955 3.068298 2.526070 19 C 10.775233 8.341153 5.809284 4.437115 3.795799 20 C 11.592958 9.214206 6.563164 5.215578 4.286202 21 C 11.154196 8.879086 6.176676 4.934138 3.769539 22 C 9.815895 7.589470 4.899040 3.747637 2.480725 23 H 9.637509 7.560622 4.941442 4.007715 2.673882 24 H 11.945265 9.739098 7.038015 5.860220 4.630790 25 H 12.668419 10.279356 7.636765 6.280339 5.372677 26 H 11.310758 8.853484 6.459867 5.106735 4.670389 27 H 8.853484 6.394990 4.098003 2.818622 2.760834 28 C 6.949800 4.844992 3.151221 2.824289 2.190673 29 C 7.218438 4.985950 3.557075 3.081888 2.835900 30 O 6.148642 3.999330 3.368959 3.368959 3.639465 31 C 5.130182 3.206234 3.081888 3.557075 3.828932 32 O 4.297427 2.776514 3.700980 4.458404 4.917401 33 C 5.686036 3.800710 2.824289 3.151221 2.982868 34 H 5.634923 4.134880 3.500433 3.991004 3.711515 35 O 8.305691 6.022510 4.458404 3.700980 3.348952 36 H 7.860834 5.837958 3.991004 3.500433 2.462789 37 H 6.939509 4.528432 2.126447 1.086836 2.157433 38 H 4.566273 2.251265 1.086836 2.126447 3.415074 39 H 5.541179 3.818978 2.130686 2.711773 2.661830 16 17 18 19 20 16 H 0.000000 17 C 2.147808 0.000000 18 C 3.441527 1.406667 0.000000 19 C 4.578589 2.431033 1.392348 0.000000 20 C 4.799956 2.814827 2.420320 1.396706 0.000000 21 C 3.984627 2.437000 2.793279 2.415365 1.396645 22 C 2.593888 1.406931 2.415979 2.783127 2.414428 23 H 2.320403 2.158856 3.402845 3.871375 3.399119 24 H 4.650468 3.417979 3.879874 3.402606 2.158508 25 H 5.864825 3.901352 3.404179 2.157698 1.086528 26 H 5.541179 3.411315 2.147087 1.086370 2.156618 27 H 3.818978 2.163866 1.084703 2.144093 3.397746 28 C 2.363200 3.003329 3.764800 4.923829 5.414448 29 C 3.456658 3.314240 3.498764 4.610709 5.396919 30 O 4.216304 4.421948 4.543727 5.738383 6.654968 31 C 4.072432 4.930791 5.391067 6.665117 7.434994 32 O 5.103937 6.086200 6.512910 7.801758 8.616492 33 C 2.907869 4.156164 4.958925 6.212018 6.746198 34 H 3.336503 4.893755 5.847945 7.058520 7.448455 35 O 4.119209 3.306270 3.076261 3.935373 4.797046 36 H 2.394023 2.902059 3.821200 4.778780 5.001353 37 H 3.064259 2.764000 2.779342 4.083671 5.070188 38 H 3.781398 4.664038 5.053496 6.419185 7.307502 39 H 2.033541 4.062203 5.181581 6.451800 6.809282 21 22 23 24 25 21 C 0.000000 22 C 1.392344 0.000000 23 H 2.150217 1.088255 0.000000 24 H 1.086604 2.150685 2.472050 0.000000 25 H 2.157751 3.400051 4.296997 2.489468 0.000000 26 H 3.401231 3.869430 4.957685 4.302722 2.486552 27 H 3.877525 3.404263 4.306413 4.964091 4.292103 28 C 4.917499 3.752871 3.788572 5.679404 6.433809 29 C 5.278488 4.338160 4.702375 6.174946 6.353514 30 O 6.575175 5.561006 5.864620 7.496915 7.620375 31 C 7.113985 5.934896 5.989986 7.947308 8.453997 32 O 8.305647 7.106991 7.121833 9.136711 9.635374 33 C 6.186075 4.923602 4.783189 6.910525 7.788097 34 H 6.731889 5.446624 5.102308 7.334947 8.479309 35 O 4.942057 4.286644 4.873389 5.869115 5.648904 36 H 4.338230 3.249124 3.161509 4.964206 5.972074 37 H 5.070860 4.090909 4.580349 6.075275 6.075249 38 H 7.056892 5.839953 5.963062 7.963225 8.357244 39 H 6.013812 4.621612 4.202896 6.629647 7.882801 26 27 28 29 30 26 H 0.000000 27 H 2.460082 0.000000 28 C 5.686036 3.800710 0.000000 29 C 5.130182 3.206234 1.480133 0.000000 30 O 6.148642 3.999330 2.324860 1.399165 0.000000 31 C 7.218438 4.985950 2.325845 2.279872 1.399165 32 O 8.305691 6.022510 3.503491 3.410085 2.271131 33 C 6.949800 4.844992 1.411817 2.325845 2.324860 34 H 7.860834 5.837958 2.218259 3.312568 3.299913 35 O 4.297427 2.776514 2.443140 1.202585 2.271131 36 H 5.634923 4.134880 1.082134 2.217649 3.299913 37 H 4.566273 2.251265 3.574194 3.419816 3.649405 38 H 6.939509 4.528432 4.022836 4.147181 3.649405 39 H 7.328407 5.252529 2.907869 4.072432 4.216304 31 32 33 34 35 31 C 0.000000 32 O 1.202585 0.000000 33 C 1.480133 2.443140 0.000000 34 H 2.217649 2.819932 1.082134 0.000000 35 O 3.410085 4.466245 3.503491 4.451288 0.000000 36 H 3.312568 4.451288 2.218259 2.655911 2.819932 37 H 4.147181 4.993529 4.022836 4.951013 3.762063 38 H 3.419816 3.762063 3.574194 4.254498 4.993529 39 H 3.456658 4.119209 2.363200 2.394023 5.103937 36 37 38 39 36 H 0.000000 37 H 4.254498 0.000000 38 H 4.951013 2.414156 0.000000 39 H 3.336503 3.781398 3.064259 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 -0.835846 0.195380 1.451482 2 6 0 -0.817840 0.164870 2.923083 3 6 0 0.028472 0.986687 3.689297 4 6 0 -0.006875 0.938441 5.080360 5 6 0 -0.878101 0.065201 5.735499 6 6 0 -1.714241 -0.767565 4.988513 7 6 0 -1.679490 -0.719591 3.597429 8 1 0 -2.337052 -1.365942 3.019380 9 1 0 -2.393493 -1.452074 5.489284 10 1 0 -0.900386 0.029169 6.821200 11 1 0 0.657140 1.577689 5.655379 12 1 0 0.733781 1.647935 3.197495 13 6 0 -0.520961 1.344463 0.691870 14 6 0 -0.520961 1.344463 -0.691870 15 6 0 -0.835846 0.195380 -1.451482 16 1 0 -1.564240 -0.484699 -1.016770 17 6 0 -0.817840 0.164870 -2.923083 18 6 0 0.028472 0.986687 -3.689297 19 6 0 -0.006875 0.938441 -5.080360 20 6 0 -0.878101 0.065201 -5.735499 21 6 0 -1.714241 -0.767565 -4.988513 22 6 0 -1.679490 -0.719591 -3.597429 23 1 0 -2.337052 -1.365942 -3.019380 24 1 0 -2.393493 -1.452074 -5.489284 25 1 0 -0.900386 0.029169 -6.821200 26 1 0 0.657140 1.577689 -5.655379 27 1 0 0.733781 1.647935 -3.197495 28 6 0 0.659643 -1.221193 -0.705908 29 6 0 1.890019 -0.522204 -1.139936 30 8 0 2.496845 0.016287 0.000000 31 6 0 1.890019 -0.522204 1.139936 32 8 0 2.369826 -0.377497 2.233123 33 6 0 0.659643 -1.221193 0.705908 34 1 0 0.255379 -2.009001 1.327955 35 8 0 2.369826 -0.377497 -2.233123 36 1 0 0.255379 -2.009001 -1.327955 37 1 0 -0.145790 2.224815 -1.207078 38 1 0 -0.145790 2.224815 1.207078 39 1 0 -1.564240 -0.484699 1.016770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6296959 0.1412012 0.1268837 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 1797.4870390716 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-13362/246442/Gau-14370.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) = -997.375914645 A.U. after 1 cycles NFock= 1 Conv=0.18D-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= 6.38D+02 1.85D+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= 1.22D+02 2.82D+00. 63 vectors produced by pass 2 Test12= 3.77D-14 1.59D-09 XBig12= 5.19D+00 2.61D-01. 63 vectors produced by pass 3 Test12= 3.77D-14 1.59D-09 XBig12= 2.49D-01 4.38D-02. 63 vectors produced by pass 4 Test12= 3.77D-14 1.59D-09 XBig12= 2.30D-03 3.84D-03. 63 vectors produced by pass 5 Test12= 3.77D-14 1.59D-09 XBig12= 1.51D-05 3.05D-04. 43 vectors produced by pass 6 Test12= 3.77D-14 1.59D-09 XBig12= 4.77D-08 1.89D-05. 7 vectors produced by pass 7 Test12= 3.77D-14 1.59D-09 XBig12= 1.23D-10 7.96D-07. 3 vectors produced by pass 8 Test12= 3.77D-14 1.59D-09 XBig12= 2.99D-13 4.26D-08. 2 vectors produced by pass 9 Test12= 3.77D-14 1.59D-09 XBig12= 1.46D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 63 vectors. Isotropic polarizability for W= 0.000000 245.71 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 -- -19.19725 -19.14183 -19.14183 -10.31914 -10.31912 Alpha occ. eigenvalues -- -10.23182 -10.23181 -10.22284 -10.22235 -10.20983 Alpha occ. eigenvalues -- -10.20923 -10.20921 -10.20921 -10.20121 -10.20121 Alpha occ. eigenvalues -- -10.19885 -10.19885 -10.19824 -10.19824 -10.19775 Alpha occ. eigenvalues -- -10.19775 -10.19617 -10.19617 -1.11755 -1.05254 Alpha occ. eigenvalues -- -1.01402 -0.87224 -0.86582 -0.84119 -0.80701 Alpha occ. eigenvalues -- -0.79300 -0.76018 -0.75275 -0.75207 -0.71270 Alpha occ. eigenvalues -- -0.67874 -0.66460 -0.62141 -0.61475 -0.61069 Alpha occ. eigenvalues -- -0.60196 -0.59332 -0.56509 -0.54676 -0.53460 Alpha occ. eigenvalues -- -0.51545 -0.49324 -0.48939 -0.47992 -0.47382 Alpha occ. eigenvalues -- -0.46888 -0.45447 -0.45345 -0.44987 -0.43505 Alpha occ. eigenvalues -- -0.43091 -0.42987 -0.42559 -0.42242 -0.42166 Alpha occ. eigenvalues -- -0.40124 -0.39811 -0.38593 -0.38304 -0.37905 Alpha occ. eigenvalues -- -0.37285 -0.35781 -0.35582 -0.35390 -0.34958 Alpha occ. eigenvalues -- -0.34404 -0.31240 -0.29917 -0.29273 -0.26904 Alpha occ. eigenvalues -- -0.26136 -0.25869 -0.25655 -0.25456 -0.22037 Alpha virt. eigenvalues -- -0.07194 -0.06207 -0.01115 -0.00742 -0.00639 Alpha virt. eigenvalues -- 0.01751 0.02593 0.06250 0.07014 0.08832 Alpha virt. eigenvalues -- 0.09082 0.10871 0.11868 0.12069 0.12105 Alpha virt. eigenvalues -- 0.14255 0.14432 0.15434 0.15463 0.15656 Alpha virt. eigenvalues -- 0.16662 0.17171 0.17621 0.18216 0.18940 Alpha virt. eigenvalues -- 0.20295 0.20312 0.21582 0.22952 0.24344 Alpha virt. eigenvalues -- 0.25133 0.25692 0.26877 0.29206 0.29701 Alpha virt. eigenvalues -- 0.29955 0.31071 0.31177 0.32563 0.33381 Alpha virt. eigenvalues -- 0.33729 0.35817 0.36645 0.38796 0.39718 Alpha virt. eigenvalues -- 0.41808 0.43046 0.44331 0.45470 0.48026 Alpha virt. eigenvalues -- 0.50363 0.50721 0.51723 0.51812 0.53300 Alpha virt. eigenvalues -- 0.53321 0.53786 0.54406 0.55061 0.55361 Alpha virt. eigenvalues -- 0.55470 0.56618 0.57137 0.57419 0.58100 Alpha virt. eigenvalues -- 0.58666 0.58886 0.58971 0.59423 0.59713 Alpha virt. eigenvalues -- 0.60248 0.60587 0.60636 0.60977 0.61146 Alpha virt. eigenvalues -- 0.61269 0.61553 0.63316 0.63465 0.64366 Alpha virt. eigenvalues -- 0.65363 0.66604 0.66921 0.68820 0.69798 Alpha virt. eigenvalues -- 0.71938 0.72819 0.73738 0.74476 0.76429 Alpha virt. eigenvalues -- 0.77281 0.78128 0.80231 0.81179 0.81676 Alpha virt. eigenvalues -- 0.82114 0.83009 0.83093 0.83174 0.84305 Alpha virt. eigenvalues -- 0.84526 0.85163 0.85575 0.86227 0.87080 Alpha virt. eigenvalues -- 0.87993 0.88067 0.89627 0.90860 0.90863 Alpha virt. eigenvalues -- 0.91628 0.91820 0.92656 0.93780 0.94606 Alpha virt. eigenvalues -- 0.94799 0.96504 0.96522 0.97328 0.98992 Alpha virt. eigenvalues -- 0.99591 1.00467 1.00679 1.02876 1.04215 Alpha virt. eigenvalues -- 1.06177 1.06386 1.07827 1.08648 1.09521 Alpha virt. eigenvalues -- 1.10379 1.11896 1.13637 1.13943 1.15045 Alpha virt. eigenvalues -- 1.15429 1.16490 1.18266 1.20028 1.21325 Alpha virt. eigenvalues -- 1.22242 1.25235 1.26594 1.28057 1.28281 Alpha virt. eigenvalues -- 1.29651 1.29727 1.32319 1.35503 1.36782 Alpha virt. eigenvalues -- 1.37692 1.39642 1.41227 1.42950 1.43085 Alpha virt. eigenvalues -- 1.43260 1.45001 1.45660 1.46479 1.47034 Alpha virt. eigenvalues -- 1.47747 1.48331 1.49331 1.49597 1.50669 Alpha virt. eigenvalues -- 1.50783 1.51145 1.52678 1.54996 1.59097 Alpha virt. eigenvalues -- 1.60393 1.63773 1.71173 1.71855 1.72163 Alpha virt. eigenvalues -- 1.75646 1.77334 1.78199 1.78971 1.79027 Alpha virt. eigenvalues -- 1.79687 1.79937 1.80391 1.81765 1.82428 Alpha virt. eigenvalues -- 1.82748 1.83083 1.86672 1.88095 1.88110 Alpha virt. eigenvalues -- 1.89478 1.89701 1.90281 1.90641 1.92906 Alpha virt. eigenvalues -- 1.94298 1.95565 1.96974 1.97645 1.97761 Alpha virt. eigenvalues -- 2.00400 2.02469 2.03080 2.04642 2.05351 Alpha virt. eigenvalues -- 2.06746 2.07507 2.08561 2.10965 2.11214 Alpha virt. eigenvalues -- 2.12724 2.13244 2.13773 2.14976 2.15267 Alpha virt. eigenvalues -- 2.15827 2.16295 2.17083 2.19708 2.22123 Alpha virt. eigenvalues -- 2.23346 2.24128 2.27643 2.28627 2.29357 Alpha virt. eigenvalues -- 2.29942 2.30748 2.30960 2.32704 2.33904 Alpha virt. eigenvalues -- 2.35067 2.38837 2.39293 2.42991 2.45826 Alpha virt. eigenvalues -- 2.47188 2.47900 2.54183 2.54748 2.55494 Alpha virt. eigenvalues -- 2.57317 2.58638 2.59955 2.62088 2.64412 Alpha virt. eigenvalues -- 2.65203 2.65444 2.67422 2.68152 2.68214 Alpha virt. eigenvalues -- 2.71328 2.72308 2.72581 2.73054 2.74832 Alpha virt. eigenvalues -- 2.74963 2.76151 2.77328 2.80247 2.82837 Alpha virt. eigenvalues -- 2.83412 2.89584 2.91130 2.92926 2.98883 Alpha virt. eigenvalues -- 3.01026 3.03424 3.09741 3.11193 3.14850 Alpha virt. eigenvalues -- 3.15914 3.24000 3.40663 3.41872 4.02538 Alpha virt. eigenvalues -- 4.07936 4.08185 4.08457 4.10436 4.11650 Alpha virt. eigenvalues -- 4.11734 4.14840 4.16797 4.27124 4.32574 Alpha virt. eigenvalues -- 4.33080 4.33256 4.35489 4.37572 4.43520 Alpha virt. eigenvalues -- 4.45787 4.54525 4.57800 4.59265 4.70852 Alpha virt. eigenvalues -- 4.74604 4.95112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196957 0.361221 -0.067258 0.007209 0.000482 0.006399 2 C 0.361221 4.625155 0.533750 -0.011324 -0.033451 -0.015350 3 C -0.067258 0.533750 4.971405 0.519837 -0.035623 -0.044055 4 C 0.007209 -0.011324 0.519837 4.863745 0.544983 -0.025287 5 C 0.000482 -0.033451 -0.035623 0.544983 4.852042 0.547451 6 C 0.006399 -0.015350 -0.044055 -0.025287 0.547451 4.863824 7 C -0.039188 0.511182 -0.053929 -0.045186 -0.036356 0.519616 8 H -0.011242 -0.046465 0.006151 0.000291 0.004830 -0.044378 9 H -0.000175 0.003545 0.000761 0.004520 -0.042139 0.357911 10 H 0.000005 0.000658 0.004783 -0.042112 0.359503 -0.043077 11 H -0.000195 0.003223 -0.036999 0.358476 -0.042525 0.004464 12 H -0.011104 -0.040945 0.352638 -0.040769 0.004654 0.000315 13 C 0.459643 -0.025564 -0.009968 0.000136 0.000012 -0.000234 14 C -0.029416 0.004209 0.000547 -0.000004 0.000000 0.000002 15 C -0.020050 0.000689 -0.000015 0.000000 0.000000 0.000000 16 H 0.005287 0.000273 0.000001 0.000000 0.000000 0.000000 17 C 0.000689 -0.000008 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 0.000023 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000001 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 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000 28 C -0.019705 0.001777 0.000054 0.000000 0.000000 0.000001 29 C -0.000290 0.000000 0.000003 0.000000 0.000000 0.000000 30 O -0.002108 0.000085 -0.000015 -0.000001 0.000000 0.000000 31 C -0.001320 -0.003519 0.001243 0.000042 0.000000 -0.000004 32 O -0.003085 0.000144 0.003606 -0.000459 -0.000002 0.000009 33 C 0.115460 -0.019596 -0.002416 0.000050 0.000012 -0.000016 34 H -0.012296 0.000349 -0.000344 -0.000037 0.000000 -0.000075 35 O 0.000007 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000794 -0.000045 0.000000 0.000000 0.000000 0.000000 37 H 0.005234 -0.000067 -0.000007 0.000000 0.000000 0.000000 38 H -0.057335 -0.007943 0.003865 0.000053 -0.000006 0.000000 39 H 0.351195 -0.038219 0.005774 -0.000180 0.000003 0.000171 7 8 9 10 11 12 1 C -0.039188 -0.011242 -0.000175 0.000005 -0.000195 -0.011104 2 C 0.511182 -0.046465 0.003545 0.000658 0.003223 -0.040945 3 C -0.053929 0.006151 0.000761 0.004783 -0.036999 0.352638 4 C -0.045186 0.000291 0.004520 -0.042112 0.358476 -0.040769 5 C -0.036356 0.004830 -0.042139 0.359503 -0.042525 0.004654 6 C 0.519616 -0.044378 0.357911 -0.043077 0.004464 0.000315 7 C 5.013854 0.352031 -0.039015 0.004760 0.000904 0.005758 8 H 0.352031 0.610211 -0.005677 -0.000180 0.000017 -0.000164 9 H -0.039015 -0.005677 0.591406 -0.005418 -0.000181 0.000016 10 H 0.004760 -0.000180 -0.005418 0.590457 -0.005376 -0.000170 11 H 0.000904 0.000017 -0.000181 -0.005376 0.583792 -0.005298 12 H 0.005758 -0.000164 0.000016 -0.000170 -0.005298 0.575895 13 C 0.005175 0.000174 0.000002 0.000000 0.000003 0.003467 14 C -0.000277 -0.000008 0.000000 0.000000 0.000000 -0.000014 15 C 0.000023 0.000001 0.000000 0.000000 0.000000 0.000008 16 H -0.000007 0.000002 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 -0.000003 -0.000020 0.000000 0.000000 0.000000 -0.000045 29 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000008 30 O -0.000001 0.000000 0.000000 0.000000 0.000000 -0.000107 31 C -0.000332 0.000008 0.000000 0.000000 0.000000 0.001118 32 O -0.000065 0.000000 0.000000 0.000000 -0.000015 0.003169 33 C -0.002808 -0.000219 0.000000 0.000000 0.000000 0.000016 34 H 0.003119 0.000488 0.000000 0.000000 0.000000 -0.000006 35 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H -0.000004 -0.000001 0.000000 0.000000 0.000000 0.000000 37 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000006 38 H 0.000252 0.000005 0.000000 0.000000 0.000006 0.003937 39 H -0.006895 0.008686 -0.000010 0.000000 0.000003 0.000054 13 14 15 16 17 18 1 C 0.459643 -0.029416 -0.020050 0.005287 0.000689 -0.000015 2 C -0.025564 0.004209 0.000689 0.000273 -0.000008 0.000000 3 C -0.009968 0.000547 -0.000015 0.000001 0.000000 0.000000 4 C 0.000136 -0.000004 0.000000 0.000000 0.000000 0.000000 5 C 0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 6 C -0.000234 0.000002 0.000000 0.000000 0.000000 0.000000 7 C 0.005175 -0.000277 0.000023 -0.000007 0.000000 0.000000 8 H 0.000174 -0.000008 0.000001 0.000002 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 0.003467 -0.000014 0.000008 0.000002 0.000000 0.000000 13 C 4.948814 0.516473 -0.029416 -0.010301 0.004209 0.000547 14 C 0.516473 4.948814 0.459643 -0.048813 -0.025564 -0.009968 15 C -0.029416 0.459643 5.196957 0.351195 0.361221 -0.067258 16 H -0.010301 -0.048813 0.351195 0.587278 -0.038219 0.005774 17 C 0.004209 -0.025564 0.361221 -0.038219 4.625155 0.533750 18 C 0.000547 -0.009968 -0.067258 0.005774 0.533750 4.971405 19 C -0.000004 0.000136 0.007209 -0.000180 -0.011324 0.519837 20 C 0.000000 0.000012 0.000482 0.000003 -0.033451 -0.035623 21 C 0.000002 -0.000234 0.006399 0.000171 -0.015350 -0.044055 22 C -0.000277 0.005175 -0.039188 -0.006895 0.511182 -0.053929 23 H -0.000008 0.000174 -0.011242 0.008686 -0.046465 0.006151 24 H 0.000000 0.000002 -0.000175 -0.000010 0.003545 0.000761 25 H 0.000000 0.000000 0.000005 0.000000 0.000658 0.004783 26 H 0.000000 0.000003 -0.000195 0.000003 0.003223 -0.036999 27 H -0.000014 0.003467 -0.011104 0.000054 -0.040945 0.352638 28 C -0.027243 -0.007919 0.115460 -0.018352 -0.019596 -0.002416 29 C 0.000020 -0.004533 -0.001320 0.001831 -0.003519 0.001243 30 O 0.002946 0.002946 -0.002108 -0.000026 0.000085 -0.000015 31 C -0.004533 0.000020 -0.000290 -0.000002 0.000000 0.000003 32 O -0.001315 0.000068 0.000007 0.000001 0.000000 0.000000 33 C -0.007919 -0.027243 -0.019705 -0.006547 0.001777 0.000054 34 H 0.001608 0.000392 0.000794 0.000302 -0.000045 0.000000 35 O 0.000068 -0.001315 -0.003085 0.000073 0.000144 0.003606 36 H 0.000392 0.001608 -0.012296 -0.004945 0.000349 -0.000344 37 H -0.037697 0.368824 -0.057335 0.004847 -0.007943 0.003865 38 H 0.368824 -0.037697 0.005234 -0.000049 -0.000067 -0.000007 39 H -0.048813 -0.010301 0.005287 0.006890 0.000273 0.000001 19 20 21 22 23 24 1 C 0.000000 0.000000 0.000000 0.000023 0.000001 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 -0.000277 -0.000008 0.000000 14 C 0.000136 0.000012 -0.000234 0.005175 0.000174 0.000002 15 C 0.007209 0.000482 0.006399 -0.039188 -0.011242 -0.000175 16 H -0.000180 0.000003 0.000171 -0.006895 0.008686 -0.000010 17 C -0.011324 -0.033451 -0.015350 0.511182 -0.046465 0.003545 18 C 0.519837 -0.035623 -0.044055 -0.053929 0.006151 0.000761 19 C 4.863745 0.544983 -0.025287 -0.045186 0.000291 0.004520 20 C 0.544983 4.852042 0.547451 -0.036356 0.004830 -0.042139 21 C -0.025287 0.547451 4.863824 0.519616 -0.044378 0.357911 22 C -0.045186 -0.036356 0.519616 5.013854 0.352031 -0.039015 23 H 0.000291 0.004830 -0.044378 0.352031 0.610211 -0.005677 24 H 0.004520 -0.042139 0.357911 -0.039015 -0.005677 0.591406 25 H -0.042112 0.359503 -0.043077 0.004760 -0.000180 -0.005418 26 H 0.358476 -0.042525 0.004464 0.000904 0.000017 -0.000181 27 H -0.040769 0.004654 0.000315 0.005758 -0.000164 0.000016 28 C 0.000050 0.000012 -0.000016 -0.002808 -0.000219 0.000000 29 C 0.000042 0.000000 -0.000004 -0.000332 0.000008 0.000000 30 O -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 32 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 C 0.000000 0.000000 0.000001 -0.000003 -0.000020 0.000000 34 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000000 35 O -0.000459 -0.000002 0.000009 -0.000065 0.000000 0.000000 36 H -0.000037 0.000000 -0.000075 0.003119 0.000488 0.000000 37 H 0.000053 -0.000006 0.000000 0.000252 0.000005 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 0.000002 0.000000 25 26 27 28 29 30 1 C 0.000000 0.000000 0.000008 -0.019705 -0.000290 -0.002108 2 C 0.000000 0.000000 0.000000 0.001777 0.000000 0.000085 3 C 0.000000 0.000000 0.000000 0.000054 0.000003 -0.000015 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000001 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 -0.000003 0.000001 -0.000001 8 H 0.000000 0.000000 0.000000 -0.000020 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 -0.000045 0.000008 -0.000107 13 C 0.000000 0.000000 -0.000014 -0.027243 0.000020 0.002946 14 C 0.000000 0.000003 0.003467 -0.007919 -0.004533 0.002946 15 C 0.000005 -0.000195 -0.011104 0.115460 -0.001320 -0.002108 16 H 0.000000 0.000003 0.000054 -0.018352 0.001831 -0.000026 17 C 0.000658 0.003223 -0.040945 -0.019596 -0.003519 0.000085 18 C 0.004783 -0.036999 0.352638 -0.002416 0.001243 -0.000015 19 C -0.042112 0.358476 -0.040769 0.000050 0.000042 -0.000001 20 C 0.359503 -0.042525 0.004654 0.000012 0.000000 0.000000 21 C -0.043077 0.004464 0.000315 -0.000016 -0.000004 0.000000 22 C 0.004760 0.000904 0.005758 -0.002808 -0.000332 -0.000001 23 H -0.000180 0.000017 -0.000164 -0.000219 0.000008 0.000000 24 H -0.005418 -0.000181 0.000016 0.000000 0.000000 0.000000 25 H 0.590457 -0.005376 -0.000170 0.000000 0.000000 0.000000 26 H -0.005376 0.583792 -0.005298 0.000000 0.000000 0.000000 27 H -0.000170 -0.005298 0.575895 0.000016 0.001118 -0.000107 28 C 0.000000 0.000000 0.000016 5.432964 0.328700 -0.100304 29 C 0.000000 0.000000 0.001118 0.328700 4.309904 0.218807 30 O 0.000000 0.000000 -0.000107 -0.100304 0.218807 8.354502 31 C 0.000000 0.000000 0.000008 -0.031899 -0.023411 0.218807 32 O 0.000000 0.000000 0.000000 0.003431 0.000055 -0.064890 33 C 0.000000 0.000000 -0.000045 0.338720 -0.031899 -0.100304 34 H 0.000000 0.000000 0.000000 -0.029666 0.003827 0.002656 35 O 0.000000 -0.000015 0.003169 -0.073996 0.594310 -0.064890 36 H 0.000000 0.000000 -0.000006 0.354276 -0.026242 0.002656 37 H 0.000000 0.000006 0.003937 0.000995 0.000461 -0.000048 38 H 0.000000 0.000000 0.000006 -0.000017 -0.000051 -0.000048 39 H 0.000000 0.000000 0.000002 -0.006547 -0.000002 -0.000026 31 32 33 34 35 36 1 C -0.001320 -0.003085 0.115460 -0.012296 0.000007 0.000794 2 C -0.003519 0.000144 -0.019596 0.000349 0.000000 -0.000045 3 C 0.001243 0.003606 -0.002416 -0.000344 0.000000 0.000000 4 C 0.000042 -0.000459 0.000050 -0.000037 0.000000 0.000000 5 C 0.000000 -0.000002 0.000012 0.000000 0.000000 0.000000 6 C -0.000004 0.000009 -0.000016 -0.000075 0.000000 0.000000 7 C -0.000332 -0.000065 -0.002808 0.003119 0.000000 -0.000004 8 H 0.000008 0.000000 -0.000219 0.000488 0.000000 -0.000001 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 -0.000015 0.000000 0.000000 0.000000 0.000000 12 H 0.001118 0.003169 0.000016 -0.000006 0.000000 0.000000 13 C -0.004533 -0.001315 -0.007919 0.001608 0.000068 0.000392 14 C 0.000020 0.000068 -0.027243 0.000392 -0.001315 0.001608 15 C -0.000290 0.000007 -0.019705 0.000794 -0.003085 -0.012296 16 H -0.000002 0.000001 -0.006547 0.000302 0.000073 -0.004945 17 C 0.000000 0.000000 0.001777 -0.000045 0.000144 0.000349 18 C 0.000003 0.000000 0.000054 0.000000 0.003606 -0.000344 19 C 0.000000 0.000000 0.000000 0.000000 -0.000459 -0.000037 20 C 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 21 C 0.000000 0.000000 0.000001 0.000000 0.000009 -0.000075 22 C 0.000001 0.000000 -0.000003 -0.000004 -0.000065 0.003119 23 H 0.000000 0.000000 -0.000020 -0.000001 0.000000 0.000488 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 -0.000015 0.000000 27 H 0.000008 0.000000 -0.000045 0.000000 0.003169 -0.000006 28 C -0.031899 0.003431 0.338720 -0.029666 -0.073996 0.354276 29 C -0.023411 0.000055 -0.031899 0.003827 0.594310 -0.026242 30 O 0.218807 -0.064890 -0.100304 0.002656 -0.064890 0.002656 31 C 4.309904 0.594310 0.328700 -0.026242 0.000055 0.003827 32 O 0.594310 7.996247 -0.073996 0.000304 -0.000026 -0.000031 33 C 0.328700 -0.073996 5.432964 0.354276 0.003431 -0.029666 34 H -0.026242 0.000304 0.354276 0.528060 -0.000031 -0.002990 35 O 0.000055 -0.000026 0.003431 -0.000031 7.996247 0.000304 36 H 0.003827 -0.000031 -0.029666 -0.002990 0.000304 0.528060 37 H -0.000051 0.000001 -0.000017 0.000007 -0.000181 -0.000066 38 H 0.000461 -0.000181 0.000995 -0.000066 0.000001 0.000007 39 H 0.001831 0.000073 -0.018352 -0.004945 0.000001 0.000302 37 38 39 1 C 0.005234 -0.057335 0.351195 2 C -0.000067 -0.007943 -0.038219 3 C -0.000007 0.003865 0.005774 4 C 0.000000 0.000053 -0.000180 5 C 0.000000 -0.000006 0.000003 6 C 0.000000 0.000000 0.000171 7 C 0.000001 0.000252 -0.006895 8 H 0.000000 0.000005 0.008686 9 H 0.000000 0.000000 -0.000010 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000006 0.000003 12 H 0.000006 0.003937 0.000054 13 C -0.037697 0.368824 -0.048813 14 C 0.368824 -0.037697 -0.010301 15 C -0.057335 0.005234 0.005287 16 H 0.004847 -0.000049 0.006890 17 C -0.007943 -0.000067 0.000273 18 C 0.003865 -0.000007 0.000001 19 C 0.000053 0.000000 0.000000 20 C -0.000006 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 22 C 0.000252 0.000001 -0.000007 23 H 0.000005 0.000000 0.000002 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 0.003937 0.000006 0.000002 28 C 0.000995 -0.000017 -0.006547 29 C 0.000461 -0.000051 -0.000002 30 O -0.000048 -0.000048 -0.000026 31 C -0.000051 0.000461 0.001831 32 O 0.000001 -0.000181 0.000073 33 C -0.000017 0.000995 -0.018352 34 H 0.000007 -0.000066 -0.004945 35 O -0.000181 0.000001 0.000001 36 H -0.000066 0.000007 0.000302 37 H 0.571431 -0.007652 -0.000049 38 H -0.007652 0.571431 0.004847 39 H -0.000049 0.004847 0.587278 Mulliken charges: 1 1 C -0.235834 2 C 0.196235 3 C -0.153787 4 C -0.133985 5 C -0.123871 6 C -0.127689 7 C -0.192613 8 H 0.125457 9 H 0.134453 10 H 0.136166 11 H 0.139701 12 H 0.147560 13 C -0.109209 14 C -0.109209 15 C -0.235834 16 H 0.161677 17 C 0.196235 18 C -0.153787 19 C -0.133985 20 C -0.123871 21 C -0.127689 22 C -0.192613 23 H 0.125457 24 H 0.134453 25 H 0.136166 26 H 0.139701 27 H 0.147560 28 C -0.235683 29 C 0.631265 30 O -0.468491 31 C 0.631265 32 O -0.457359 33 C -0.235683 34 H 0.180566 35 O -0.457359 36 H 0.180566 37 H 0.151194 38 H 0.151194 39 H 0.161677 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.074157 2 C 0.196235 3 C -0.006227 4 C 0.005716 5 C 0.012295 6 C 0.006765 7 C -0.067156 13 C 0.041985 14 C 0.041985 15 C -0.074157 17 C 0.196235 18 C -0.006227 19 C 0.005716 20 C 0.012295 21 C 0.006765 22 C -0.067156 28 C -0.055117 29 C 0.631265 30 O -0.468491 31 C 0.631265 32 O -0.457359 33 C -0.055117 35 O -0.457359 APT charges: 1 1 C 0.342967 2 C -0.031123 3 C -0.034373 4 C -0.009939 5 C -0.032660 6 C -0.026942 7 C -0.036588 8 H 0.021197 9 H 0.008063 10 H 0.012284 11 H 0.013421 12 H 0.045379 13 C -0.116083 14 C -0.116083 15 C 0.342967 16 H -0.021950 17 C -0.031123 18 C -0.034373 19 C -0.009939 20 C -0.032660 21 C -0.026942 22 C -0.036588 23 H 0.021197 24 H 0.008063 25 H 0.012284 26 H 0.013421 27 H 0.045379 28 C -0.178478 29 C 1.035701 30 O -0.796515 31 C 1.035701 32 O -0.668660 33 C -0.178478 34 H 0.037228 35 O -0.668660 36 H 0.037228 37 H 0.038813 38 H 0.038813 39 H -0.021950 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.321017 2 C -0.031123 3 C 0.011006 4 C 0.003482 5 C -0.020376 6 C -0.018880 7 C -0.015391 13 C -0.077271 14 C -0.077271 15 C 0.321017 17 C -0.031123 18 C 0.011006 19 C 0.003482 20 C -0.020376 21 C -0.018880 22 C -0.015391 28 C -0.141251 29 C 1.035701 30 O -0.796515 31 C 1.035701 32 O -0.668660 33 C -0.141251 35 O -0.668660 Electronic spatial extent (au): = 8343.4989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2418 Y= -0.5988 Z= 0.0000 Tot= 5.2759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -143.9331 YY= -122.9723 ZZ= -117.8855 XY= 8.0810 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6695 YY= 5.2914 ZZ= 10.3781 XY= 8.0810 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.2943 YYY= -1.8663 ZZZ= 0.0000 XYY= 14.2350 XXY= -17.2488 XXZ= 0.0000 XZZ= -34.0969 YZZ= 9.2075 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1680.4573 YYYY= -674.0907 ZZZZ= -7891.7736 XXXY= 28.5265 XXXZ= 0.0000 YYYX= 16.1482 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -362.0573 XXZZ= -1838.6284 YYZZ= -1603.2305 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 168.0384 N-N= 1.797487039072D+03 E-N=-5.913073135323D+03 KE= 9.880088406257D+02 Symmetry A' KE= 5.315232787728D+02 Symmetry A" KE= 4.564855618529D+02 Exact polarizability: 168.830 30.994 154.304 0.000 0.000 414.003 Approx polarizability: 297.997 59.928 293.868 0.000 0.000 600.211 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 --- -475.0582 -5.5276 -2.2729 -0.0011 -0.0007 -0.0002 Low frequencies --- 1.8993 31.4300 41.5745 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.1700840 11.8571833 49.6494558 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 -- -475.0580 31.4169 41.5718 Red. masses -- 9.0010 10.0378 5.3183 Frc consts -- 1.1968 0.0058 0.0054 IR Inten -- 0.8799 0.3461 0.2052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 0.27 0.10 0.05 -0.04 0.03 -0.09 0.01 0.02 2 6 -0.06 0.06 0.02 0.00 -0.04 0.03 -0.01 0.02 0.02 3 6 -0.01 0.02 0.02 -0.03 -0.03 0.06 0.00 0.07 -0.04 4 6 0.01 0.00 0.01 -0.08 -0.04 0.06 0.11 0.06 -0.04 5 6 0.00 0.00 0.01 -0.09 -0.05 0.03 0.21 0.00 0.02 6 6 0.00 -0.01 0.01 -0.06 -0.05 0.00 0.20 -0.04 0.08 7 6 -0.01 0.00 0.01 -0.01 -0.05 0.00 0.09 -0.03 0.08 8 1 -0.02 0.02 0.01 0.01 -0.05 -0.02 0.08 -0.06 0.12 9 1 0.02 -0.02 0.01 -0.07 -0.06 -0.02 0.28 -0.09 0.13 10 1 0.00 -0.01 0.01 -0.13 -0.05 0.03 0.30 -0.01 0.02 11 1 0.02 -0.02 0.02 -0.11 -0.03 0.09 0.11 0.09 -0.09 12 1 -0.01 0.02 0.01 -0.02 -0.03 0.09 -0.08 0.11 -0.09 13 6 -0.01 -0.02 0.06 0.01 -0.01 0.04 -0.11 0.01 0.00 14 6 -0.01 -0.02 -0.06 -0.01 0.01 0.04 -0.11 0.01 0.00 15 6 -0.26 0.27 -0.10 -0.05 0.04 0.03 -0.09 0.01 -0.02 16 1 0.15 -0.07 0.03 -0.04 0.03 0.02 -0.10 0.00 -0.05 17 6 -0.06 0.06 -0.02 0.00 0.04 0.03 -0.01 0.02 -0.02 18 6 -0.01 0.02 -0.02 0.03 0.03 0.06 0.00 0.07 0.04 19 6 0.01 0.00 -0.01 0.08 0.04 0.06 0.11 0.06 0.04 20 6 0.00 0.00 -0.01 0.09 0.05 0.03 0.21 0.00 -0.02 21 6 0.00 -0.01 -0.01 0.06 0.05 0.00 0.20 -0.04 -0.08 22 6 -0.01 0.00 -0.01 0.01 0.05 0.00 0.09 -0.03 -0.08 23 1 -0.02 0.02 -0.01 -0.01 0.05 -0.02 0.08 -0.06 -0.12 24 1 0.02 -0.02 -0.01 0.07 0.06 -0.02 0.28 -0.09 -0.13 25 1 0.00 -0.01 -0.01 0.13 0.05 0.03 0.30 -0.01 -0.02 26 1 0.02 -0.02 -0.02 0.11 0.03 0.09 0.11 0.09 0.09 27 1 -0.01 0.02 -0.01 0.02 0.03 0.09 -0.08 0.11 0.09 28 6 0.28 -0.33 0.11 -0.04 -0.10 0.11 -0.11 -0.01 0.00 29 6 0.04 -0.02 0.01 -0.08 -0.19 -0.09 -0.10 -0.02 0.00 30 8 0.01 0.04 0.00 0.00 0.00 -0.21 -0.10 -0.03 0.00 31 6 0.04 -0.02 -0.01 0.08 0.19 -0.09 -0.10 -0.02 0.00 32 8 -0.01 0.02 0.01 0.14 0.39 -0.14 -0.10 -0.04 0.00 33 6 0.28 -0.33 -0.11 0.04 0.10 0.11 -0.11 -0.01 0.00 34 1 -0.16 0.10 0.12 0.17 0.13 0.23 -0.12 0.00 0.00 35 8 -0.01 0.02 -0.01 -0.14 -0.39 -0.14 -0.10 -0.04 0.00 36 1 -0.16 0.10 -0.12 -0.17 -0.13 0.23 -0.12 0.00 0.00 37 1 0.22 -0.07 0.03 0.00 0.02 0.06 -0.12 0.01 0.01 38 1 0.22 -0.07 -0.03 0.00 -0.02 0.06 -0.12 0.01 -0.01 39 1 0.15 -0.07 -0.03 0.04 -0.03 0.02 -0.10 0.00 0.05 4 5 6 A" A' A' Frequencies -- 52.5175 53.1683 73.0423 Red. masses -- 4.1844 4.6947 4.2292 Frc consts -- 0.0068 0.0078 0.0133 IR Inten -- 0.0000 0.1214 0.8769 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.02 0.00 -0.14 0.02 -0.04 -0.05 0.01 2 6 0.01 -0.02 0.02 0.01 -0.07 0.02 -0.02 -0.04 0.01 3 6 0.10 -0.12 0.02 -0.01 0.02 -0.04 0.10 -0.13 -0.03 4 6 0.07 -0.09 0.02 -0.04 0.15 -0.04 0.16 -0.13 -0.03 5 6 -0.06 0.05 0.02 -0.05 0.21 0.03 0.07 -0.02 0.01 6 6 -0.16 0.14 0.02 -0.01 0.12 0.09 -0.07 0.09 0.04 7 6 -0.12 0.10 0.02 0.02 -0.02 0.09 -0.11 0.07 0.04 8 1 -0.20 0.18 0.02 0.04 -0.08 0.13 -0.21 0.15 0.07 9 1 -0.26 0.25 0.03 -0.01 0.16 0.14 -0.14 0.18 0.07 10 1 -0.09 0.07 0.02 -0.08 0.32 0.03 0.11 -0.01 0.01 11 1 0.15 -0.17 0.02 -0.06 0.22 -0.09 0.26 -0.21 -0.05 12 1 0.20 -0.22 0.02 -0.01 -0.02 -0.09 0.16 -0.22 -0.06 13 6 0.01 -0.01 0.03 -0.07 -0.14 0.00 -0.09 -0.04 0.00 14 6 -0.01 0.01 0.03 -0.07 -0.14 0.00 -0.09 -0.04 0.00 15 6 -0.02 0.02 0.02 0.00 -0.14 -0.02 -0.04 -0.05 -0.01 16 1 -0.01 0.02 0.02 0.03 -0.19 -0.04 -0.02 -0.08 -0.02 17 6 -0.01 0.02 0.02 0.01 -0.07 -0.02 -0.02 -0.04 -0.01 18 6 -0.10 0.12 0.02 -0.01 0.02 0.04 0.10 -0.13 0.03 19 6 -0.07 0.09 0.02 -0.04 0.15 0.04 0.16 -0.13 0.03 20 6 0.06 -0.05 0.02 -0.05 0.21 -0.03 0.07 -0.02 -0.01 21 6 0.16 -0.14 0.02 -0.01 0.12 -0.09 -0.07 0.09 -0.04 22 6 0.12 -0.10 0.02 0.02 -0.02 -0.09 -0.11 0.07 -0.04 23 1 0.20 -0.18 0.02 0.04 -0.08 -0.13 -0.21 0.15 -0.07 24 1 0.26 -0.25 0.03 -0.01 0.16 -0.14 -0.14 0.18 -0.07 25 1 0.09 -0.07 0.02 -0.08 0.32 -0.03 0.11 -0.01 -0.01 26 1 -0.15 0.17 0.02 -0.06 0.22 0.09 0.26 -0.21 0.05 27 1 -0.20 0.22 0.02 -0.01 -0.02 0.09 0.16 -0.22 0.06 28 6 -0.02 0.02 -0.03 0.06 -0.08 0.00 0.02 0.01 0.00 29 6 -0.03 0.03 -0.05 0.04 -0.03 0.00 -0.01 0.07 0.00 30 8 0.00 0.00 -0.05 0.02 -0.01 0.00 -0.05 0.11 0.00 31 6 0.03 -0.03 -0.05 0.04 -0.03 0.00 -0.01 0.07 0.00 32 8 0.07 -0.07 -0.06 0.03 -0.02 0.00 0.00 0.07 -0.01 33 6 0.02 -0.02 -0.03 0.06 -0.08 0.00 0.02 0.01 0.00 34 1 0.03 -0.03 -0.04 0.10 -0.10 0.00 0.06 -0.01 0.00 35 8 -0.07 0.07 -0.06 0.03 -0.02 0.00 0.00 0.07 0.01 36 1 -0.03 0.03 -0.04 0.10 -0.10 0.00 0.06 -0.01 0.00 37 1 -0.02 0.02 0.05 -0.13 -0.11 0.01 -0.12 -0.03 0.00 38 1 0.02 -0.02 0.05 -0.13 -0.11 -0.01 -0.12 -0.03 0.00 39 1 0.01 -0.02 0.02 0.03 -0.19 0.04 -0.02 -0.08 0.02 7 8 9 A" A" A' Frequencies -- 85.6236 122.6920 132.1841 Red. masses -- 5.4327 7.6731 7.5636 Frc consts -- 0.0235 0.0681 0.0779 IR Inten -- 0.3071 6.6067 1.3689 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.04 -0.19 0.11 0.09 0.10 -0.04 0.00 2 6 0.06 -0.05 0.04 -0.14 0.07 0.07 0.09 -0.03 0.00 3 6 -0.05 0.04 0.05 -0.11 0.06 0.05 0.07 -0.02 0.02 4 6 -0.15 0.13 0.05 -0.01 0.00 0.05 0.00 0.01 0.02 5 6 -0.13 0.11 0.04 0.06 -0.04 0.08 -0.03 0.04 0.00 6 6 0.00 -0.02 0.03 0.01 -0.01 0.10 0.01 0.01 -0.02 7 6 0.09 -0.10 0.03 -0.09 0.05 0.10 0.07 -0.02 -0.01 8 1 0.18 -0.18 0.02 -0.13 0.06 0.12 0.10 -0.04 -0.03 9 1 0.03 -0.05 0.02 0.05 -0.04 0.12 -0.01 0.02 -0.03 10 1 -0.22 0.19 0.04 0.14 -0.10 0.08 -0.09 0.07 0.00 11 1 -0.25 0.23 0.06 0.03 -0.02 0.04 -0.03 0.03 0.03 12 1 -0.06 0.07 0.06 -0.14 0.09 0.03 0.09 -0.03 0.04 13 6 0.02 -0.02 0.06 -0.06 0.03 0.05 0.26 -0.08 0.00 14 6 -0.02 0.02 0.06 0.06 -0.03 0.05 0.26 -0.08 0.00 15 6 -0.06 0.05 0.04 0.19 -0.11 0.09 0.10 -0.04 0.00 16 1 -0.06 0.05 0.04 0.09 -0.04 0.05 0.02 0.05 0.00 17 6 -0.06 0.05 0.04 0.14 -0.07 0.07 0.09 -0.03 0.00 18 6 0.05 -0.04 0.05 0.11 -0.06 0.05 0.07 -0.02 -0.02 19 6 0.15 -0.13 0.05 0.01 0.00 0.05 0.00 0.01 -0.02 20 6 0.13 -0.11 0.04 -0.06 0.04 0.08 -0.03 0.04 0.00 21 6 0.00 0.02 0.03 -0.01 0.01 0.10 0.01 0.01 0.02 22 6 -0.09 0.10 0.03 0.09 -0.05 0.10 0.07 -0.02 0.01 23 1 -0.18 0.18 0.02 0.13 -0.06 0.12 0.10 -0.04 0.03 24 1 -0.03 0.05 0.02 -0.05 0.04 0.12 -0.01 0.02 0.03 25 1 0.22 -0.19 0.04 -0.14 0.10 0.08 -0.09 0.07 0.00 26 1 0.25 -0.23 0.06 -0.03 0.02 0.04 -0.03 0.03 -0.03 27 1 0.06 -0.07 0.06 0.14 -0.09 0.03 0.09 -0.03 -0.04 28 6 -0.03 0.04 -0.08 -0.03 0.09 -0.22 -0.04 -0.15 0.00 29 6 -0.05 0.07 -0.09 0.07 0.02 -0.14 -0.15 0.03 0.00 30 8 0.00 0.00 -0.08 0.00 0.00 -0.13 -0.29 0.18 0.00 31 6 0.05 -0.07 -0.09 -0.07 -0.02 -0.14 -0.15 0.03 0.00 32 8 0.09 -0.14 -0.10 -0.15 0.05 -0.12 -0.17 0.11 0.00 33 6 0.03 -0.04 -0.08 0.03 -0.09 -0.22 -0.04 -0.15 0.00 34 1 0.04 -0.07 -0.11 -0.05 -0.07 -0.25 0.00 -0.16 0.01 35 8 -0.09 0.14 -0.10 0.15 -0.05 -0.12 -0.17 0.11 0.00 36 1 -0.04 0.07 -0.11 0.05 0.07 -0.25 0.00 -0.16 -0.01 37 1 -0.03 0.04 0.07 0.10 -0.06 0.04 0.39 -0.13 0.01 38 1 0.03 -0.04 0.07 -0.10 0.06 0.04 0.39 -0.13 -0.01 39 1 0.06 -0.05 0.04 -0.09 0.04 0.05 0.02 0.05 0.00 10 11 12 A" A" A' Frequencies -- 142.1426 168.9352 178.8083 Red. masses -- 5.8381 5.3425 14.5707 Frc consts -- 0.0695 0.0898 0.2745 IR Inten -- 1.7380 0.0137 3.8120 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.16 0.02 -0.12 -0.08 -0.02 -0.01 0.03 0.03 2 6 -0.03 0.17 0.01 -0.16 -0.06 -0.02 0.01 0.03 0.05 3 6 -0.05 0.12 0.08 -0.12 -0.02 -0.11 0.00 0.02 0.07 4 6 -0.03 -0.03 0.08 0.00 0.03 -0.11 -0.03 0.00 0.08 5 6 0.01 -0.12 0.00 0.09 0.02 -0.02 -0.03 -0.01 0.06 6 6 -0.01 -0.04 -0.07 0.03 -0.01 0.08 0.00 -0.02 0.03 7 6 -0.03 0.11 -0.06 -0.11 -0.05 0.07 0.02 0.00 0.03 8 1 -0.03 0.16 -0.12 -0.15 -0.08 0.15 0.04 0.00 0.02 9 1 0.01 -0.10 -0.13 0.09 0.00 0.16 0.01 -0.04 0.01 10 1 0.05 -0.26 0.00 0.19 0.04 -0.01 -0.05 -0.02 0.06 11 1 -0.03 -0.08 0.14 0.05 0.06 -0.19 -0.05 0.01 0.09 12 1 -0.06 0.18 0.13 -0.16 -0.04 -0.19 0.00 0.04 0.09 13 6 0.02 0.08 -0.08 -0.09 -0.04 0.04 -0.04 0.03 0.00 14 6 -0.02 -0.08 -0.08 0.09 0.04 0.04 -0.04 0.03 0.00 15 6 0.00 -0.16 0.02 0.12 0.08 -0.02 -0.01 0.03 -0.03 16 1 -0.03 -0.12 0.03 0.07 0.11 -0.07 0.01 0.01 -0.05 17 6 0.03 -0.17 0.01 0.16 0.06 -0.02 0.01 0.03 -0.05 18 6 0.05 -0.12 0.08 0.12 0.02 -0.11 0.00 0.02 -0.07 19 6 0.03 0.03 0.08 0.00 -0.03 -0.11 -0.03 0.00 -0.08 20 6 -0.01 0.12 0.00 -0.09 -0.02 -0.02 -0.03 -0.01 -0.06 21 6 0.01 0.04 -0.07 -0.03 0.01 0.08 0.00 -0.02 -0.03 22 6 0.03 -0.11 -0.06 0.11 0.05 0.07 0.02 0.00 -0.03 23 1 0.03 -0.16 -0.12 0.15 0.08 0.15 0.04 0.00 -0.02 24 1 -0.01 0.10 -0.13 -0.09 0.00 0.16 0.01 -0.04 -0.01 25 1 -0.05 0.26 0.00 -0.19 -0.04 -0.01 -0.05 -0.02 -0.06 26 1 0.03 0.08 0.14 -0.05 -0.06 -0.19 -0.05 0.01 -0.09 27 1 0.06 -0.18 0.13 0.16 0.04 -0.19 0.00 0.04 -0.09 28 6 -0.03 -0.01 0.07 -0.01 -0.02 0.09 -0.01 0.04 0.00 29 6 -0.08 0.03 0.01 -0.07 0.00 0.02 -0.02 0.05 0.03 30 8 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.36 0.52 0.00 31 6 0.08 -0.03 0.01 0.07 0.00 0.02 -0.02 0.05 -0.03 32 8 0.19 -0.11 -0.03 0.17 -0.06 -0.01 0.27 -0.38 -0.10 33 6 0.03 0.01 0.07 0.01 0.02 0.09 -0.01 0.04 0.00 34 1 0.00 0.06 0.12 0.06 0.02 0.12 0.04 -0.01 -0.02 35 8 -0.19 0.11 -0.03 -0.17 0.06 -0.01 0.27 -0.38 0.10 36 1 0.00 -0.06 0.12 -0.06 -0.02 0.12 0.04 -0.01 0.02 37 1 -0.04 -0.13 -0.18 0.17 0.06 0.13 -0.05 0.04 0.01 38 1 0.04 0.13 -0.18 -0.17 -0.06 0.13 -0.05 0.04 -0.01 39 1 0.03 0.12 0.03 -0.07 -0.11 -0.07 0.01 0.01 0.05 13 14 15 A' A' A' Frequencies -- 181.6762 232.9262 300.5253 Red. masses -- 6.4971 4.3922 3.7218 Frc consts -- 0.1263 0.1404 0.1980 IR Inten -- 0.2152 0.6426 0.8023 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.11 0.00 -0.06 -0.01 0.11 -0.09 0.00 2 6 0.04 0.03 0.15 -0.14 0.03 0.00 0.06 0.08 0.00 3 6 0.01 0.01 0.22 -0.15 0.07 -0.03 -0.01 0.13 0.03 4 6 -0.02 -0.03 0.23 -0.02 0.02 -0.03 -0.01 0.02 0.04 5 6 -0.03 -0.04 0.20 0.11 -0.07 0.02 0.05 -0.09 -0.03 6 6 -0.02 -0.01 0.15 0.01 0.00 0.06 -0.02 0.03 -0.07 7 6 0.02 0.03 0.15 -0.14 0.06 0.05 -0.01 0.12 -0.06 8 1 0.02 0.04 0.14 -0.20 0.08 0.09 -0.02 0.18 -0.11 9 1 -0.04 -0.02 0.11 0.06 -0.02 0.09 -0.05 0.02 -0.12 10 1 -0.05 -0.07 0.20 0.26 -0.17 0.02 0.11 -0.22 -0.03 11 1 -0.03 -0.05 0.25 0.01 0.03 -0.07 -0.03 -0.01 0.09 12 1 0.03 0.03 0.27 -0.21 0.11 -0.06 -0.03 0.18 0.07 13 6 0.00 -0.04 0.01 0.19 -0.10 -0.01 -0.12 -0.04 -0.01 14 6 0.00 -0.04 -0.01 0.19 -0.10 0.01 -0.12 -0.04 0.01 15 6 0.03 0.00 -0.11 0.00 -0.06 0.01 0.11 -0.09 0.00 16 1 0.00 0.00 -0.17 -0.04 0.00 0.04 0.14 -0.17 -0.06 17 6 0.04 0.03 -0.15 -0.14 0.03 0.00 0.06 0.08 0.00 18 6 0.01 0.01 -0.22 -0.15 0.07 0.03 -0.01 0.13 -0.03 19 6 -0.02 -0.03 -0.23 -0.02 0.02 0.03 -0.01 0.02 -0.04 20 6 -0.03 -0.04 -0.20 0.11 -0.07 -0.02 0.05 -0.09 0.03 21 6 -0.02 -0.01 -0.15 0.01 0.00 -0.06 -0.02 0.03 0.07 22 6 0.02 0.03 -0.15 -0.14 0.06 -0.05 -0.01 0.12 0.06 23 1 0.02 0.04 -0.14 -0.20 0.08 -0.09 -0.02 0.18 0.11 24 1 -0.04 -0.02 -0.11 0.06 -0.02 -0.09 -0.05 0.02 0.12 25 1 -0.05 -0.07 -0.20 0.26 -0.17 -0.02 0.11 -0.22 0.03 26 1 -0.03 -0.05 -0.25 0.01 0.03 0.07 -0.03 -0.01 -0.09 27 1 0.03 0.03 -0.27 -0.21 0.11 0.06 -0.03 0.18 -0.07 28 6 -0.03 0.04 -0.01 0.01 0.01 -0.01 0.05 -0.12 -0.01 29 6 0.00 0.01 0.00 0.03 0.01 0.00 0.00 -0.04 0.00 30 8 0.06 -0.08 0.00 0.01 0.02 0.00 -0.05 0.01 0.00 31 6 0.00 0.01 0.00 0.03 0.01 0.00 0.00 -0.04 0.00 32 8 -0.03 0.05 0.01 0.05 0.01 -0.01 -0.03 0.01 0.01 33 6 -0.03 0.04 0.01 0.01 0.01 0.01 0.05 -0.12 0.01 34 1 -0.01 0.02 -0.01 0.07 -0.04 -0.01 0.09 -0.14 0.00 35 8 -0.03 0.05 -0.01 0.05 0.01 0.01 -0.03 0.01 -0.01 36 1 -0.01 0.02 0.01 0.07 -0.04 0.01 0.09 -0.14 0.00 37 1 0.03 -0.02 0.04 0.30 -0.15 0.01 -0.35 0.05 0.00 38 1 0.03 -0.02 -0.04 0.30 -0.15 -0.01 -0.35 0.05 0.00 39 1 0.00 0.00 0.17 -0.04 0.00 -0.04 0.14 -0.17 0.06 16 17 18 A" A" A' Frequencies -- 325.4338 398.4152 400.1363 Red. masses -- 4.7064 6.6894 11.5795 Frc consts -- 0.2937 0.6256 1.0923 IR Inten -- 8.3214 1.7639 7.2484 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.18 -0.04 -0.01 0.01 0.11 0.05 -0.01 0.00 2 6 0.02 -0.01 0.00 0.02 0.01 0.02 0.00 -0.03 0.00 3 6 -0.10 0.10 0.01 0.01 0.07 -0.05 -0.04 0.01 -0.01 4 6 -0.04 0.04 0.02 0.03 0.02 -0.07 0.02 -0.02 -0.01 5 6 0.11 -0.10 0.02 0.01 -0.01 -0.12 0.02 -0.01 0.00 6 6 -0.02 0.04 0.01 -0.03 0.00 -0.09 -0.03 0.03 0.01 7 6 -0.09 0.11 0.01 -0.01 -0.01 -0.07 0.00 -0.03 0.01 8 1 -0.15 0.16 0.02 0.03 0.01 -0.13 0.02 -0.06 0.02 9 1 -0.04 0.05 0.01 -0.04 0.03 -0.07 -0.06 0.07 0.03 10 1 0.25 -0.25 0.02 0.03 -0.04 -0.13 0.04 -0.01 0.00 11 1 -0.06 0.06 0.01 0.02 -0.01 -0.02 0.05 -0.03 -0.02 12 1 -0.15 0.17 0.03 -0.01 0.07 -0.08 -0.09 0.05 -0.02 13 6 0.09 -0.10 0.02 0.03 -0.02 0.17 0.03 -0.01 0.00 14 6 -0.09 0.10 0.02 -0.03 0.02 0.17 0.03 -0.01 0.00 15 6 -0.19 0.18 -0.04 0.01 -0.01 0.11 0.05 -0.01 0.00 16 1 -0.13 0.13 -0.01 -0.14 0.10 0.04 0.13 -0.08 0.04 17 6 -0.02 0.01 0.00 -0.02 -0.01 0.02 0.00 -0.03 0.00 18 6 0.10 -0.10 0.01 -0.01 -0.07 -0.05 -0.04 0.01 0.01 19 6 0.04 -0.04 0.02 -0.03 -0.02 -0.07 0.02 -0.02 0.01 20 6 -0.11 0.10 0.02 -0.01 0.01 -0.12 0.02 -0.01 0.00 21 6 0.02 -0.04 0.01 0.03 0.00 -0.09 -0.03 0.03 -0.01 22 6 0.09 -0.11 0.01 0.01 0.01 -0.07 0.00 -0.03 -0.01 23 1 0.15 -0.16 0.02 -0.03 -0.01 -0.13 0.02 -0.06 -0.02 24 1 0.04 -0.05 0.01 0.04 -0.03 -0.07 -0.06 0.07 -0.03 25 1 -0.25 0.25 0.02 -0.03 0.04 -0.13 0.04 -0.01 0.00 26 1 0.06 -0.06 0.01 -0.02 0.01 -0.02 0.05 -0.03 0.02 27 1 0.15 -0.17 0.03 0.01 -0.07 -0.08 -0.09 0.05 0.02 28 6 0.02 -0.02 -0.03 -0.21 0.27 -0.02 0.16 0.13 0.03 29 6 -0.01 0.00 -0.03 -0.09 0.13 0.06 0.06 0.12 -0.02 30 8 0.00 0.00 0.00 0.00 0.00 0.04 0.24 0.24 0.00 31 6 0.01 0.00 -0.03 0.09 -0.13 0.06 0.06 0.12 0.02 32 8 -0.05 -0.01 -0.01 0.04 0.12 0.06 -0.34 -0.26 0.24 33 6 -0.02 0.02 -0.03 0.21 -0.27 -0.02 0.16 0.13 -0.03 34 1 0.07 -0.06 -0.06 0.12 -0.30 -0.12 0.24 0.13 0.01 35 8 0.05 0.01 -0.01 -0.04 -0.12 0.06 -0.34 -0.26 -0.24 36 1 -0.07 0.06 -0.06 -0.12 0.30 -0.12 0.24 0.13 -0.01 37 1 -0.13 0.16 0.09 -0.02 0.03 0.19 -0.01 0.00 0.00 38 1 0.13 -0.16 0.09 0.02 -0.03 0.19 -0.01 0.00 0.00 39 1 0.13 -0.13 -0.01 0.14 -0.10 0.04 0.13 -0.08 -0.04 19 20 21 A" A' A' Frequencies -- 417.2523 418.1523 427.0247 Red. masses -- 2.9712 2.9954 3.9817 Frc consts -- 0.3048 0.3086 0.4278 IR Inten -- 0.4852 0.6282 0.0796 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.02 0.00 0.01 0.16 0.06 -0.06 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.08 -0.02 3 6 0.11 -0.11 -0.01 -0.10 0.11 0.00 -0.10 -0.05 -0.01 4 6 -0.10 0.11 -0.01 0.11 -0.10 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 0.06 6 6 0.10 -0.10 0.00 -0.10 0.10 -0.01 -0.02 0.03 0.08 7 6 -0.11 0.10 0.00 0.11 -0.10 -0.01 -0.04 -0.06 0.06 8 1 -0.24 0.23 0.00 0.25 -0.23 -0.02 -0.07 -0.10 0.13 9 1 0.21 -0.21 0.00 -0.21 0.20 -0.01 -0.04 0.08 0.12 10 1 0.01 0.00 -0.01 -0.02 0.01 -0.01 0.09 0.01 0.07 11 1 -0.22 0.22 0.00 0.22 -0.22 0.00 0.03 0.01 -0.08 12 1 0.23 -0.24 -0.01 -0.22 0.24 0.00 -0.14 -0.03 -0.04 13 6 0.03 0.01 0.01 0.01 -0.03 0.00 0.00 0.21 0.01 14 6 -0.03 -0.01 0.01 0.01 -0.03 0.00 0.00 0.21 -0.01 15 6 0.00 -0.02 0.01 -0.02 0.00 -0.01 0.16 0.06 0.06 16 1 0.02 -0.04 0.00 -0.03 0.00 -0.02 0.21 0.08 0.18 17 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 -0.08 0.02 18 6 -0.11 0.11 -0.01 -0.10 0.11 0.00 -0.10 -0.05 0.01 19 6 0.10 -0.11 -0.01 0.11 -0.10 0.00 0.00 -0.02 0.00 20 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 -0.06 21 6 -0.10 0.10 0.00 -0.10 0.10 0.01 -0.02 0.03 -0.08 22 6 0.11 -0.10 0.00 0.11 -0.10 0.01 -0.04 -0.06 -0.06 23 1 0.24 -0.23 0.00 0.25 -0.23 0.02 -0.07 -0.10 -0.13 24 1 -0.21 0.21 0.00 -0.21 0.20 0.01 -0.04 0.08 -0.12 25 1 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.09 0.01 -0.07 26 1 0.22 -0.22 0.00 0.22 -0.22 0.00 0.03 0.01 0.08 27 1 -0.23 0.24 -0.01 -0.22 0.24 0.00 -0.14 -0.03 0.04 28 6 -0.01 0.01 0.00 -0.02 0.01 0.00 0.04 -0.10 -0.01 29 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.05 -0.01 30 8 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.06 0.00 0.00 31 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.05 0.01 32 8 0.00 0.01 0.00 0.02 0.01 -0.02 -0.01 0.02 0.01 33 6 0.01 -0.01 0.00 -0.02 0.01 0.00 0.04 -0.10 0.01 34 1 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.03 -0.09 0.01 35 8 0.00 -0.01 0.00 0.02 0.01 0.02 -0.01 0.02 -0.01 36 1 0.01 0.01 0.00 -0.02 0.00 0.00 0.03 -0.09 -0.01 37 1 -0.06 0.00 0.00 0.06 -0.04 0.01 -0.29 0.31 -0.05 38 1 0.06 0.00 0.00 0.06 -0.04 -0.01 -0.29 0.31 0.05 39 1 -0.02 0.04 0.00 -0.03 0.00 0.02 0.21 0.08 -0.18 22 23 24 A" A" A' Frequencies -- 437.3492 467.6701 524.3848 Red. masses -- 3.5913 5.3557 3.1792 Frc consts -- 0.4047 0.6902 0.5151 IR Inten -- 0.1284 23.5911 10.3698 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.11 -0.03 0.01 0.09 0.14 0.05 -0.04 -0.02 2 6 -0.07 -0.05 -0.01 0.00 -0.04 0.06 -0.15 0.16 0.00 3 6 -0.07 -0.06 -0.02 -0.01 0.04 -0.05 -0.01 0.01 0.00 4 6 0.01 -0.03 -0.02 0.03 0.04 -0.07 0.07 -0.07 0.01 5 6 0.01 0.03 0.05 0.03 0.00 -0.13 -0.10 0.10 0.01 6 6 0.00 0.00 0.07 -0.04 0.00 -0.06 0.08 -0.07 0.00 7 6 -0.04 -0.07 0.05 -0.04 -0.05 -0.04 -0.01 0.02 0.00 8 1 -0.04 -0.12 0.11 -0.03 -0.02 -0.09 0.14 -0.12 0.00 9 1 0.02 0.02 0.11 -0.05 0.05 0.02 0.24 -0.24 -0.01 10 1 0.02 0.08 0.05 0.05 -0.01 -0.13 -0.15 0.14 0.01 11 1 0.05 -0.01 -0.08 0.00 0.04 -0.04 0.24 -0.24 0.00 12 1 -0.10 -0.06 -0.05 -0.07 0.05 -0.12 0.14 -0.15 0.01 13 6 0.22 0.03 -0.09 0.14 0.07 0.22 0.01 -0.01 -0.01 14 6 -0.22 -0.03 -0.09 -0.14 -0.07 0.22 0.01 -0.01 0.01 15 6 -0.07 -0.11 -0.03 -0.01 -0.09 0.14 0.05 -0.04 0.02 16 1 -0.04 -0.21 -0.14 0.11 -0.27 0.05 0.07 -0.05 0.02 17 6 0.07 0.05 -0.01 0.00 0.04 0.06 -0.15 0.16 0.00 18 6 0.07 0.06 -0.02 0.01 -0.04 -0.05 -0.01 0.01 0.00 19 6 -0.01 0.03 -0.02 -0.03 -0.04 -0.07 0.07 -0.07 -0.01 20 6 -0.01 -0.03 0.05 -0.03 0.00 -0.13 -0.10 0.10 -0.01 21 6 0.00 0.00 0.07 0.04 0.00 -0.06 0.08 -0.07 0.00 22 6 0.04 0.07 0.05 0.04 0.05 -0.04 -0.01 0.02 0.00 23 1 0.04 0.12 0.11 0.03 0.02 -0.09 0.14 -0.12 0.00 24 1 -0.02 -0.02 0.11 0.05 -0.05 0.02 0.24 -0.24 0.01 25 1 -0.02 -0.08 0.05 -0.05 0.01 -0.13 -0.15 0.14 -0.01 26 1 -0.05 0.01 -0.08 0.00 -0.04 -0.04 0.24 -0.24 0.00 27 1 0.10 0.06 -0.05 0.07 -0.05 -0.12 0.14 -0.15 -0.01 28 6 -0.04 0.06 -0.01 0.09 -0.14 0.04 0.01 -0.02 -0.02 29 6 -0.02 0.03 0.02 0.06 -0.07 -0.04 0.01 -0.02 -0.01 30 8 0.00 0.00 0.01 0.00 0.00 -0.04 -0.02 0.01 0.00 31 6 0.02 -0.03 0.02 -0.06 0.07 -0.04 0.01 -0.02 0.01 32 8 0.01 0.03 0.01 -0.04 -0.07 -0.03 -0.01 0.00 0.02 33 6 0.04 -0.06 -0.01 -0.09 0.14 0.04 0.01 -0.02 0.02 34 1 -0.02 -0.04 -0.03 -0.08 0.20 0.13 0.08 -0.08 -0.01 35 8 -0.01 -0.03 0.01 0.04 0.07 -0.03 -0.01 0.00 -0.02 36 1 0.02 0.04 -0.03 0.08 -0.20 0.13 0.08 -0.08 0.01 37 1 -0.42 -0.04 -0.25 -0.27 -0.06 0.13 -0.17 0.04 -0.02 38 1 0.42 0.04 -0.25 0.27 0.06 0.13 -0.17 0.04 0.02 39 1 0.04 0.21 -0.14 -0.11 0.27 0.05 0.07 -0.05 -0.02 25 26 27 A" A" A" Frequencies -- 530.2267 559.0655 606.9761 Red. masses -- 3.4300 3.1362 4.7800 Frc consts -- 0.5681 0.5775 1.0376 IR Inten -- 0.1628 18.1622 0.6830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.00 0.18 0.02 0.02 0.13 -0.01 0.00 2 6 -0.13 0.15 0.01 -0.06 0.02 0.02 -0.05 0.02 0.01 3 6 0.01 0.04 0.00 -0.03 -0.02 0.00 -0.04 0.00 0.02 4 6 0.07 -0.06 0.00 0.03 -0.01 -0.01 0.04 0.00 0.02 5 6 -0.10 0.09 -0.01 -0.01 0.04 -0.02 -0.02 0.05 -0.01 6 6 0.07 -0.07 -0.02 0.02 -0.02 0.00 0.04 -0.01 -0.02 7 6 0.00 0.03 -0.01 -0.05 -0.03 0.00 -0.05 -0.01 -0.02 8 1 0.15 -0.09 -0.03 -0.01 -0.08 0.01 0.00 -0.07 -0.01 9 1 0.22 -0.23 -0.03 0.10 -0.07 0.05 0.12 -0.07 0.02 10 1 -0.14 0.12 -0.01 -0.01 0.04 -0.02 -0.03 0.01 -0.01 11 1 0.21 -0.23 0.02 0.10 -0.06 -0.03 0.12 -0.07 0.00 12 1 0.14 -0.10 0.02 0.02 -0.11 -0.05 0.00 -0.07 -0.02 13 6 0.09 -0.11 0.03 -0.10 0.11 0.01 -0.05 0.07 0.05 14 6 -0.09 0.11 0.03 0.10 -0.11 0.01 0.05 -0.07 0.05 15 6 0.01 0.09 0.00 -0.18 -0.02 0.02 -0.13 0.01 0.00 16 1 0.05 0.06 0.04 -0.36 0.11 -0.06 -0.11 -0.03 -0.02 17 6 0.13 -0.15 0.01 0.06 -0.02 0.02 0.05 -0.02 0.01 18 6 -0.01 -0.04 0.00 0.03 0.02 0.00 0.04 0.00 0.02 19 6 -0.07 0.06 0.00 -0.03 0.01 -0.01 -0.04 0.00 0.02 20 6 0.10 -0.09 -0.01 0.01 -0.04 -0.02 0.02 -0.05 -0.01 21 6 -0.07 0.07 -0.02 -0.02 0.02 0.00 -0.04 0.01 -0.02 22 6 0.00 -0.03 -0.01 0.05 0.03 0.00 0.05 0.01 -0.02 23 1 -0.15 0.09 -0.03 0.01 0.08 0.01 0.00 0.07 -0.01 24 1 -0.22 0.23 -0.03 -0.10 0.07 0.05 -0.12 0.07 0.02 25 1 0.14 -0.12 -0.01 0.01 -0.04 -0.02 0.03 -0.01 -0.01 26 1 -0.21 0.23 0.02 -0.10 0.06 -0.03 -0.12 0.07 0.00 27 1 -0.14 0.10 0.02 -0.02 0.11 -0.05 0.00 0.07 -0.02 28 6 0.00 -0.02 0.02 -0.08 -0.02 0.04 0.20 0.01 -0.11 29 6 0.00 -0.02 -0.02 -0.06 -0.02 -0.05 0.12 0.09 0.09 30 8 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.12 31 6 0.00 0.02 -0.02 0.06 0.02 -0.05 -0.12 -0.09 0.09 32 8 -0.02 -0.02 -0.01 -0.08 -0.04 0.02 0.13 0.09 -0.06 33 6 0.00 0.02 0.02 0.08 0.02 0.04 -0.20 -0.01 -0.11 34 1 0.06 -0.01 0.03 0.15 0.04 0.11 -0.33 -0.11 -0.33 35 8 0.02 0.02 -0.01 0.08 0.04 0.02 -0.13 -0.09 -0.06 36 1 -0.06 0.01 0.03 -0.15 -0.04 0.11 0.33 0.11 -0.33 37 1 -0.17 0.20 0.11 0.32 -0.25 -0.06 0.16 -0.14 0.01 38 1 0.17 -0.20 0.11 -0.32 0.25 -0.06 -0.16 0.14 0.01 39 1 -0.05 -0.06 0.04 0.36 -0.11 -0.06 0.11 0.03 -0.02 28 29 30 A' A' A' Frequencies -- 613.7438 622.0485 633.7023 Red. masses -- 5.7554 9.8536 6.4073 Frc consts -- 1.2773 2.2464 1.5160 IR Inten -- 3.1780 2.8270 0.0707 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.06 0.21 -0.05 0.02 0.03 0.03 0.01 0.02 2 6 -0.03 -0.02 0.19 0.02 0.00 0.03 0.07 0.07 0.02 3 6 0.05 0.05 0.02 0.04 0.02 -0.02 0.11 0.11 -0.16 4 6 0.09 0.09 -0.02 -0.01 0.01 -0.02 -0.11 -0.11 -0.19 5 6 0.02 0.02 -0.20 0.00 -0.02 -0.03 -0.07 -0.07 -0.02 6 6 -0.08 -0.08 -0.02 -0.04 -0.02 0.02 -0.13 -0.13 0.18 7 6 -0.13 -0.13 0.00 0.00 -0.01 0.02 0.09 0.09 0.18 8 1 -0.06 -0.09 -0.11 0.00 0.03 -0.01 0.14 0.12 0.07 9 1 0.01 -0.03 0.18 -0.06 0.01 0.03 -0.15 -0.17 0.09 10 1 0.03 0.01 -0.20 0.01 0.02 -0.03 0.16 0.14 -0.01 11 1 0.06 0.02 0.10 -0.06 0.02 0.01 -0.15 -0.16 -0.08 12 1 0.00 -0.04 -0.17 0.00 0.06 -0.02 0.15 0.14 -0.07 13 6 0.01 -0.02 0.02 -0.01 0.01 0.00 0.02 0.03 0.00 14 6 0.01 -0.02 -0.02 -0.01 0.01 0.00 0.02 0.03 0.00 15 6 0.12 0.06 -0.21 -0.05 0.02 -0.03 0.03 0.01 -0.02 16 1 0.21 -0.02 -0.17 -0.12 0.07 -0.07 0.02 0.01 -0.03 17 6 -0.03 -0.02 -0.19 0.02 0.00 -0.03 0.07 0.07 -0.02 18 6 0.05 0.05 -0.02 0.04 0.02 0.02 0.11 0.11 0.16 19 6 0.09 0.09 0.02 -0.01 0.01 0.02 -0.11 -0.11 0.19 20 6 0.02 0.02 0.20 0.00 -0.02 0.03 -0.07 -0.07 0.02 21 6 -0.08 -0.08 0.02 -0.04 -0.02 -0.02 -0.13 -0.13 -0.18 22 6 -0.13 -0.13 0.00 0.00 -0.01 -0.02 0.09 0.09 -0.18 23 1 -0.06 -0.09 0.11 0.00 0.03 0.01 0.14 0.12 -0.07 24 1 0.01 -0.03 -0.18 -0.06 0.01 -0.03 -0.15 -0.17 -0.09 25 1 0.03 0.01 0.20 0.01 0.02 0.03 0.16 0.14 0.01 26 1 0.06 0.02 -0.10 -0.06 0.02 -0.01 -0.15 -0.16 0.08 27 1 0.00 -0.04 0.17 0.00 0.06 0.02 0.15 0.14 0.07 28 6 -0.01 0.03 0.01 0.01 0.06 -0.06 0.00 -0.01 0.00 29 6 -0.02 0.00 0.02 0.07 -0.12 -0.34 0.00 0.00 0.03 30 8 -0.01 -0.02 0.00 -0.24 -0.02 0.00 0.02 0.01 0.00 31 6 -0.02 0.00 -0.02 0.07 -0.12 0.34 0.00 0.00 -0.03 32 8 -0.01 0.00 -0.03 0.11 0.06 0.37 -0.01 0.00 -0.03 33 6 -0.01 0.03 -0.01 0.01 0.06 0.06 0.00 -0.01 0.00 34 1 -0.05 0.05 0.00 -0.25 -0.03 -0.21 0.03 0.00 0.02 35 8 -0.01 0.00 0.03 0.11 0.06 -0.37 -0.01 0.00 0.03 36 1 -0.05 0.05 0.00 -0.25 -0.03 0.21 0.03 0.00 -0.02 37 1 -0.18 0.14 0.10 0.11 -0.03 0.03 -0.05 0.06 0.00 38 1 -0.18 0.14 -0.10 0.11 -0.03 -0.03 -0.05 0.06 0.00 39 1 0.21 -0.02 0.17 -0.12 0.07 0.07 0.02 0.01 0.03 31 32 33 A" A" A' Frequencies -- 634.5627 691.5437 705.8617 Red. masses -- 6.2599 5.7012 1.8373 Frc consts -- 1.4851 1.6064 0.5394 IR Inten -- 0.1608 17.9538 38.6835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.02 -0.01 0.02 -0.07 0.00 0.00 0.00 2 6 -0.06 -0.06 -0.02 0.02 0.00 -0.16 -0.06 0.06 0.00 3 6 -0.10 -0.11 0.16 -0.10 -0.05 -0.06 0.04 -0.04 0.00 4 6 0.10 0.11 0.19 -0.09 -0.12 -0.05 -0.07 0.07 0.00 5 6 0.07 0.06 0.02 -0.03 0.00 0.18 0.04 -0.04 0.00 6 6 0.13 0.14 -0.18 0.12 0.08 -0.03 -0.07 0.07 0.00 7 6 -0.07 -0.08 -0.17 0.10 0.14 -0.03 0.04 -0.04 0.00 8 1 -0.13 -0.11 -0.07 0.03 0.12 0.08 0.26 -0.26 0.00 9 1 0.13 0.19 -0.10 0.05 0.00 -0.23 0.09 -0.09 -0.01 10 1 -0.15 -0.14 0.01 -0.03 0.03 0.18 0.28 -0.28 0.00 11 1 0.13 0.17 0.08 -0.01 -0.07 -0.20 0.08 -0.08 0.00 12 1 -0.14 -0.12 0.08 -0.04 0.00 0.10 0.25 -0.27 0.00 13 6 0.01 -0.04 0.01 0.02 0.11 0.21 0.01 -0.01 0.00 14 6 -0.01 0.04 0.01 -0.02 -0.11 0.21 0.01 -0.01 0.00 15 6 0.07 0.01 -0.02 0.01 -0.02 -0.07 0.00 0.00 0.00 16 1 0.07 0.00 -0.03 0.02 -0.13 -0.21 0.01 -0.02 0.01 17 6 0.06 0.06 -0.02 -0.02 0.00 -0.16 -0.06 0.06 0.00 18 6 0.10 0.11 0.16 0.10 0.05 -0.06 0.04 -0.04 0.00 19 6 -0.10 -0.11 0.19 0.09 0.12 -0.05 -0.07 0.07 0.00 20 6 -0.07 -0.06 0.02 0.03 0.00 0.18 0.04 -0.04 0.00 21 6 -0.13 -0.14 -0.18 -0.12 -0.08 -0.03 -0.07 0.07 0.00 22 6 0.07 0.08 -0.17 -0.10 -0.14 -0.03 0.04 -0.04 0.00 23 1 0.13 0.11 -0.07 -0.03 -0.12 0.08 0.26 -0.26 0.00 24 1 -0.13 -0.19 -0.10 -0.05 0.00 -0.23 0.09 -0.09 0.01 25 1 0.15 0.14 0.01 0.03 -0.03 0.18 0.28 -0.28 0.00 26 1 -0.13 -0.17 0.08 0.01 0.07 -0.20 0.08 -0.08 0.00 27 1 0.14 0.12 0.08 0.04 0.00 0.10 0.25 -0.27 0.00 28 6 -0.03 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 29 6 -0.01 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 30 8 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 31 6 0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 32 8 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 33 6 0.03 0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 34 1 0.05 0.01 0.04 0.00 0.01 0.03 0.00 0.00 0.00 35 8 0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 36 1 -0.05 -0.01 0.04 0.00 -0.01 0.03 0.00 0.00 0.00 37 1 -0.05 0.08 0.06 -0.01 -0.10 0.22 -0.06 0.01 -0.02 38 1 0.05 -0.08 0.06 0.01 0.10 0.22 -0.06 0.01 0.02 39 1 -0.07 0.00 -0.03 -0.02 0.13 -0.21 0.01 -0.02 -0.01 34 35 36 A" A" A' Frequencies -- 706.5438 720.2251 742.1910 Red. masses -- 1.7880 8.0463 7.6851 Frc consts -- 0.5259 2.4591 2.4942 IR Inten -- 0.8221 14.5792 20.3162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 0.01 0.01 2 6 0.06 -0.06 0.01 -0.01 0.00 0.00 0.01 -0.01 -0.01 3 6 -0.03 0.04 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 4 6 0.07 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 5 6 -0.04 0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 6 6 0.07 -0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 6 -0.05 0.03 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 8 1 -0.27 0.25 0.00 -0.04 0.03 0.00 -0.02 0.03 0.01 9 1 -0.10 0.09 0.02 -0.06 0.07 0.00 -0.01 0.01 -0.02 10 1 -0.28 0.28 -0.01 -0.06 0.06 0.00 -0.02 0.03 0.01 11 1 -0.09 0.09 0.01 -0.07 0.07 0.00 -0.01 0.00 -0.03 12 1 -0.25 0.27 0.00 -0.06 0.05 -0.01 -0.02 0.02 0.00 13 6 -0.01 0.00 -0.01 -0.01 0.00 -0.03 0.04 -0.01 0.01 14 6 0.01 0.00 -0.01 0.01 0.00 -0.03 0.04 -0.01 -0.01 15 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 0.01 -0.01 16 1 0.01 0.01 0.01 0.05 -0.03 0.03 0.15 -0.09 0.04 17 6 -0.06 0.06 0.01 0.01 0.00 0.00 0.01 -0.01 0.01 18 6 0.03 -0.04 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 19 6 -0.07 0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 20 6 0.04 -0.04 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 21 6 -0.07 0.08 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 6 0.05 -0.03 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 23 1 0.27 -0.25 0.00 0.04 -0.03 0.00 -0.02 0.03 -0.01 24 1 0.10 -0.09 0.02 0.06 -0.07 0.00 -0.01 0.01 0.02 25 1 0.28 -0.28 -0.01 0.06 -0.06 0.00 -0.02 0.03 -0.01 26 1 0.09 -0.09 0.01 0.07 -0.07 0.00 -0.01 0.00 0.03 27 1 0.25 -0.27 0.00 0.06 -0.05 -0.01 -0.02 0.02 0.00 28 6 -0.01 0.00 -0.01 0.14 0.14 0.36 0.06 -0.07 0.01 29 6 -0.01 -0.01 0.00 0.10 0.28 -0.05 -0.28 0.36 -0.13 30 8 0.00 0.00 0.00 0.00 0.00 -0.11 0.01 -0.24 0.00 31 6 0.01 0.01 0.00 -0.10 -0.28 -0.05 -0.28 0.36 0.13 32 8 0.00 0.00 0.01 -0.11 0.02 -0.16 0.10 -0.08 0.05 33 6 0.01 0.00 -0.01 -0.14 -0.14 0.36 0.06 -0.07 -0.01 34 1 0.01 0.01 0.00 -0.02 -0.27 0.29 0.27 -0.17 0.00 35 8 0.00 0.00 0.01 0.11 -0.02 -0.16 0.10 -0.08 -0.05 36 1 -0.01 -0.01 0.00 0.02 0.27 0.29 0.27 -0.17 0.00 37 1 -0.01 0.00 -0.02 -0.01 0.01 -0.04 -0.25 0.10 -0.03 38 1 0.01 0.00 -0.02 0.01 -0.01 -0.04 -0.25 0.10 0.03 39 1 -0.01 -0.01 0.01 -0.05 0.03 0.03 0.15 -0.09 -0.04 37 38 39 A" A' A" Frequencies -- 760.2710 771.6695 779.0346 Red. masses -- 7.6272 1.7005 1.9143 Frc consts -- 2.5975 0.5966 0.6845 IR Inten -- 2.9131 79.3132 0.8327 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.01 0.00 0.00 0.01 0.03 -0.01 0.00 2 6 -0.01 0.01 -0.01 -0.09 0.09 0.00 -0.10 0.10 0.00 3 6 0.00 -0.02 -0.01 0.04 -0.05 0.00 0.04 -0.05 -0.01 4 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 5 6 0.01 -0.01 0.01 0.05 -0.06 0.01 0.06 -0.06 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.01 0.00 0.00 0.05 -0.04 0.00 0.05 -0.04 0.00 8 1 -0.01 0.02 0.01 -0.06 0.07 0.00 -0.04 0.06 0.00 9 1 -0.03 0.03 -0.02 -0.26 0.26 -0.01 -0.28 0.28 -0.01 10 1 -0.02 0.04 0.02 -0.24 0.24 0.01 -0.26 0.26 0.01 11 1 -0.04 0.03 -0.03 -0.25 0.26 0.00 -0.27 0.27 -0.01 12 1 -0.02 0.01 0.00 -0.06 0.06 0.00 -0.04 0.04 0.00 13 6 0.02 -0.01 -0.02 0.04 -0.03 -0.01 0.01 -0.01 0.02 14 6 -0.02 0.01 -0.02 0.04 -0.03 0.01 -0.01 0.01 0.02 15 6 -0.04 -0.01 0.01 0.00 0.00 -0.01 -0.03 0.01 0.00 16 1 -0.22 0.16 -0.03 0.06 -0.05 0.02 -0.08 0.05 -0.02 17 6 0.01 -0.01 -0.01 -0.09 0.09 0.00 0.10 -0.10 0.00 18 6 0.00 0.02 -0.01 0.04 -0.05 0.00 -0.04 0.05 -0.01 19 6 0.01 0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 20 6 -0.01 0.01 0.01 0.05 -0.06 -0.01 -0.06 0.06 0.00 21 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 -0.01 0.00 0.00 0.05 -0.04 0.00 -0.05 0.04 0.00 23 1 0.01 -0.02 0.01 -0.06 0.07 0.00 0.04 -0.06 0.00 24 1 0.03 -0.03 -0.02 -0.26 0.26 0.01 0.28 -0.28 -0.01 25 1 0.02 -0.04 0.02 -0.24 0.24 -0.01 0.26 -0.26 0.01 26 1 0.04 -0.03 -0.03 -0.25 0.26 0.00 0.27 -0.27 -0.01 27 1 0.02 -0.01 0.00 -0.06 0.06 0.00 0.04 -0.04 0.00 28 6 -0.08 0.21 0.06 0.00 0.01 0.00 0.01 -0.02 -0.02 29 6 0.34 -0.31 0.07 0.01 -0.01 0.00 -0.01 0.01 0.00 30 8 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 31 6 -0.34 0.31 0.07 0.01 -0.01 0.00 0.01 -0.01 0.00 32 8 0.06 -0.09 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 33 6 0.08 -0.21 0.06 0.00 0.01 0.00 -0.01 0.02 -0.02 34 1 0.22 -0.23 0.12 -0.02 0.02 0.00 -0.02 0.03 -0.03 35 8 -0.06 0.09 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 36 1 -0.22 0.23 0.12 -0.02 0.02 0.00 0.02 -0.03 -0.03 37 1 0.07 -0.02 -0.02 -0.24 0.07 -0.02 0.04 0.00 0.04 38 1 -0.07 0.02 -0.02 -0.24 0.07 0.02 -0.04 0.00 0.04 39 1 0.22 -0.16 -0.03 0.06 -0.05 -0.02 0.08 -0.05 -0.02 40 41 42 A' A' A" Frequencies -- 781.1636 840.9796 850.7950 Red. masses -- 1.6863 1.6255 1.2574 Frc consts -- 0.6063 0.6774 0.5362 IR Inten -- 4.1275 13.3389 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.04 0.09 0.00 0.01 0.00 0.00 0.00 2 6 -0.02 0.02 0.02 -0.04 0.04 0.01 0.00 0.00 0.00 3 6 0.04 0.01 0.02 -0.01 -0.03 -0.01 0.04 -0.04 0.00 4 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.03 -0.03 0.00 5 6 0.01 -0.01 -0.04 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 -0.03 -0.02 0.01 0.00 0.01 0.00 -0.03 0.03 0.00 7 6 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.04 0.04 0.00 8 1 0.03 -0.04 -0.01 0.05 -0.04 0.00 0.27 -0.26 -0.01 9 1 -0.05 0.02 0.06 -0.04 0.04 0.00 0.23 -0.22 0.00 10 1 -0.05 0.04 -0.04 -0.06 0.09 0.01 -0.01 0.01 0.00 11 1 -0.06 0.07 0.09 -0.07 0.06 -0.04 -0.22 0.23 0.00 12 1 0.00 0.05 0.01 0.00 -0.03 0.00 -0.26 0.27 0.00 13 6 -0.02 0.07 -0.01 -0.10 0.02 0.00 -0.01 0.01 0.00 14 6 -0.02 0.07 0.01 -0.10 0.02 0.00 0.01 -0.01 0.00 15 6 -0.04 -0.04 0.04 0.09 0.00 -0.01 0.00 0.00 0.00 16 1 -0.29 0.18 -0.02 0.13 -0.05 -0.03 0.04 -0.03 0.01 17 6 -0.02 0.02 -0.02 -0.04 0.04 -0.01 0.00 0.00 0.00 18 6 0.04 0.01 -0.02 -0.01 -0.03 0.01 -0.04 0.04 0.00 19 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 -0.03 0.03 0.00 20 6 0.01 -0.01 0.04 0.02 -0.01 0.00 0.00 0.00 0.00 21 6 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.03 -0.03 0.00 22 6 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.04 -0.04 0.00 23 1 0.03 -0.04 0.01 0.05 -0.04 0.00 -0.27 0.26 -0.01 24 1 -0.05 0.02 -0.06 -0.04 0.04 0.00 -0.23 0.22 0.00 25 1 -0.05 0.04 0.04 -0.06 0.09 -0.01 0.01 -0.01 0.00 26 1 -0.06 0.07 -0.09 -0.07 0.06 0.04 0.22 -0.23 0.00 27 1 0.00 0.05 -0.01 0.00 -0.03 0.00 0.26 -0.27 0.00 28 6 -0.02 -0.06 -0.04 0.03 0.01 0.01 0.00 0.00 0.00 29 6 0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 30 8 0.05 0.03 0.00 -0.03 -0.03 0.00 0.00 0.00 -0.01 31 6 0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 33 6 -0.02 -0.06 0.04 0.03 0.01 -0.01 0.00 0.00 0.00 34 1 0.39 -0.36 -0.05 -0.03 0.06 0.01 0.03 -0.03 -0.02 35 8 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 36 1 0.39 -0.36 0.05 -0.03 0.06 -0.01 -0.03 0.03 -0.02 37 1 0.19 -0.03 -0.03 0.60 -0.22 0.10 -0.01 0.00 -0.01 38 1 0.19 -0.03 0.03 0.60 -0.22 -0.10 0.01 0.00 -0.01 39 1 -0.29 0.18 0.02 0.13 -0.05 0.03 -0.04 0.03 0.01 43 44 45 A' A' A' Frequencies -- 851.6131 873.1818 890.2859 Red. masses -- 1.2741 2.8877 2.9830 Frc consts -- 0.5444 1.2972 1.3930 IR Inten -- 0.1774 2.2402 0.6991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.03 -0.05 -0.16 0.05 -0.02 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.01 -0.01 3 6 -0.03 0.05 0.00 0.06 0.05 0.03 0.00 0.00 0.00 4 6 -0.02 0.04 0.01 0.08 0.06 0.07 0.01 0.01 0.01 5 6 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.01 0.00 -0.01 6 6 0.03 -0.04 0.01 -0.07 -0.06 0.05 -0.01 -0.01 0.01 7 6 0.04 -0.05 0.00 -0.04 -0.02 0.02 -0.01 0.00 0.00 8 1 -0.26 0.25 0.01 0.03 -0.09 0.01 0.01 -0.03 0.00 9 1 -0.24 0.23 0.02 0.02 -0.08 0.14 -0.01 0.00 0.03 10 1 -0.01 0.00 -0.01 -0.04 0.01 -0.05 -0.02 0.03 -0.01 11 1 0.22 -0.22 0.02 -0.04 0.07 0.19 -0.01 0.02 0.02 12 1 0.27 -0.27 0.00 0.03 0.11 0.05 0.01 0.00 0.00 13 6 0.00 0.01 0.00 0.01 0.02 0.00 -0.02 -0.01 0.00 14 6 0.00 0.01 0.00 0.01 0.02 0.00 -0.02 -0.01 0.00 15 6 0.00 -0.01 0.02 -0.03 -0.05 0.16 0.05 -0.02 0.03 16 1 0.01 -0.02 0.02 0.13 -0.17 0.25 0.01 0.02 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 0.01 0.01 18 6 -0.03 0.05 0.00 0.06 0.05 -0.03 0.00 0.00 0.00 19 6 -0.02 0.04 -0.01 0.08 0.06 -0.07 0.01 0.01 -0.01 20 6 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 0.00 0.01 21 6 0.03 -0.04 -0.01 -0.07 -0.06 -0.05 -0.01 -0.01 -0.01 22 6 0.04 -0.05 0.00 -0.04 -0.02 -0.02 -0.01 0.00 0.00 23 1 -0.26 0.25 -0.01 0.03 -0.09 -0.01 0.01 -0.03 0.00 24 1 -0.24 0.23 -0.02 0.02 -0.08 -0.14 -0.01 0.00 -0.03 25 1 -0.01 0.00 0.01 -0.04 0.01 0.05 -0.02 0.03 0.01 26 1 0.22 -0.22 -0.02 -0.04 0.07 -0.19 -0.01 0.02 -0.02 27 1 0.27 -0.27 0.00 0.03 0.11 -0.05 0.01 0.00 0.00 28 6 0.00 0.00 0.00 0.08 0.04 0.03 -0.15 -0.14 0.00 29 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.01 0.05 -0.05 30 8 0.00 0.00 0.00 -0.07 -0.05 0.00 0.18 0.12 0.00 31 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.05 0.05 32 8 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.04 0.01 0.04 33 6 0.00 0.00 0.00 0.08 0.04 -0.03 -0.15 -0.14 0.00 34 1 0.00 0.00 0.01 -0.26 0.33 0.10 -0.53 0.25 0.25 35 8 0.00 0.00 0.00 -0.01 -0.01 0.02 0.04 0.01 -0.04 36 1 0.00 0.00 -0.01 -0.26 0.33 -0.10 -0.53 0.25 -0.25 37 1 0.05 -0.03 -0.02 0.02 -0.08 -0.15 0.05 -0.04 0.01 38 1 0.05 -0.03 0.02 0.02 -0.08 0.15 0.05 -0.04 -0.01 39 1 0.01 -0.02 -0.02 0.13 -0.17 -0.25 0.01 0.02 -0.03 46 47 48 A" A" A" Frequencies -- 892.6987 908.7514 922.9736 Red. masses -- 2.1526 4.2559 2.1814 Frc consts -- 1.0107 2.0708 1.0949 IR Inten -- 112.2117 151.6585 11.4726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.12 0.02 0.02 0.11 -0.03 0.01 -0.07 2 6 -0.01 0.00 -0.03 0.01 -0.01 0.05 -0.01 0.01 -0.04 3 6 0.02 0.05 0.02 -0.05 -0.03 -0.01 0.05 0.00 0.01 4 6 0.04 0.04 0.05 -0.04 -0.04 -0.05 0.03 0.02 0.03 5 6 0.01 -0.02 -0.03 0.02 -0.01 0.02 -0.03 0.02 -0.01 6 6 -0.03 -0.05 0.03 0.04 0.04 -0.04 -0.03 -0.01 0.02 7 6 -0.02 -0.01 0.02 0.00 0.03 -0.01 0.02 -0.03 0.01 8 1 0.05 -0.07 0.00 0.09 -0.06 -0.02 -0.15 0.13 0.01 9 1 -0.08 0.04 0.08 0.01 0.04 -0.08 0.06 -0.09 0.04 10 1 -0.10 0.08 -0.03 -0.06 0.08 0.02 0.14 -0.16 -0.01 11 1 0.01 0.01 0.13 -0.03 0.01 -0.13 -0.03 0.04 0.09 12 1 0.12 -0.04 0.03 0.00 -0.12 -0.04 -0.10 0.19 0.03 13 6 -0.02 0.09 0.06 -0.04 -0.02 -0.05 0.06 0.00 0.04 14 6 0.02 -0.09 0.06 0.04 0.02 -0.05 -0.06 0.00 0.04 15 6 0.01 0.04 -0.12 -0.02 -0.02 0.11 0.03 -0.01 -0.07 16 1 0.28 -0.27 -0.18 0.16 -0.08 0.29 -0.23 0.16 -0.24 17 6 0.01 0.00 -0.03 -0.01 0.01 0.05 0.01 -0.01 -0.04 18 6 -0.02 -0.05 0.02 0.05 0.03 -0.01 -0.05 0.00 0.01 19 6 -0.04 -0.04 0.05 0.04 0.04 -0.05 -0.03 -0.02 0.03 20 6 -0.01 0.02 -0.03 -0.02 0.01 0.02 0.03 -0.02 -0.01 21 6 0.03 0.05 0.03 -0.04 -0.04 -0.04 0.03 0.01 0.02 22 6 0.02 0.01 0.02 0.00 -0.03 -0.01 -0.02 0.03 0.01 23 1 -0.05 0.07 0.00 -0.09 0.06 -0.02 0.15 -0.13 0.01 24 1 0.08 -0.04 0.08 -0.01 -0.04 -0.08 -0.06 0.09 0.04 25 1 0.10 -0.08 -0.03 0.06 -0.08 0.02 -0.14 0.16 -0.01 26 1 -0.01 -0.01 0.13 0.03 -0.01 -0.13 0.03 -0.04 0.09 27 1 -0.12 0.04 0.03 0.00 0.12 -0.04 0.10 -0.19 0.03 28 6 0.01 0.03 0.02 -0.01 -0.03 0.02 -0.06 -0.02 0.00 29 6 -0.03 -0.04 -0.03 -0.05 -0.03 -0.12 0.02 0.03 -0.05 30 8 0.00 0.00 0.05 0.00 0.00 0.34 0.00 0.00 0.17 31 6 0.03 0.04 -0.03 0.05 0.03 -0.12 -0.02 -0.03 -0.05 32 8 0.00 -0.01 0.00 -0.01 0.01 -0.09 -0.01 0.01 -0.06 33 6 -0.01 -0.03 0.02 0.01 0.03 0.02 0.06 0.02 0.00 34 1 0.28 -0.29 -0.11 0.38 -0.18 -0.01 -0.11 0.27 0.19 35 8 0.00 0.01 0.00 0.01 -0.01 -0.09 0.01 -0.01 -0.06 36 1 -0.28 0.29 -0.11 -0.38 0.18 -0.01 0.11 -0.27 0.19 37 1 -0.13 -0.05 0.02 -0.10 0.04 -0.11 0.17 -0.06 0.10 38 1 0.13 0.05 0.02 0.10 -0.04 -0.11 -0.17 0.06 0.10 39 1 -0.28 0.27 -0.18 -0.16 0.08 0.29 0.23 -0.16 -0.24 49 50 51 A' A" A' Frequencies -- 926.1602 928.3811 965.9419 Red. masses -- 1.4049 1.4180 1.3540 Frc consts -- 0.7100 0.7201 0.7444 IR Inten -- 0.9059 9.9192 0.1803 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 2 6 -0.03 0.04 0.00 0.03 -0.04 -0.01 0.00 0.00 0.00 3 6 0.05 -0.05 0.00 -0.03 0.05 0.00 -0.04 0.05 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.05 0.00 5 6 -0.05 0.05 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 6 6 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.05 0.05 0.00 7 6 0.05 -0.05 0.00 -0.05 0.04 0.00 0.04 -0.04 0.00 8 1 -0.29 0.29 0.01 0.25 -0.26 0.00 -0.22 0.21 0.01 9 1 0.04 -0.05 0.01 -0.02 0.01 0.01 0.29 -0.28 0.00 10 1 0.29 -0.29 -0.01 -0.26 0.25 0.01 -0.05 0.04 0.00 11 1 0.01 -0.01 0.00 -0.03 0.03 0.02 -0.25 0.25 0.01 12 1 -0.25 0.27 0.01 0.23 -0.23 0.00 0.22 -0.23 0.00 13 6 -0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 15 6 0.01 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 16 1 0.03 -0.02 0.01 -0.12 0.09 -0.07 0.02 -0.02 0.00 17 6 -0.03 0.04 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 18 6 0.05 -0.05 0.00 0.03 -0.05 0.00 -0.04 0.05 0.00 19 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.05 0.00 20 6 -0.05 0.05 0.00 -0.04 0.05 0.00 0.01 -0.01 0.00 21 6 -0.01 0.00 0.00 0.00 0.01 0.01 -0.05 0.05 0.00 22 6 0.05 -0.05 0.00 0.05 -0.04 0.00 0.04 -0.04 0.00 23 1 -0.29 0.29 -0.01 -0.25 0.26 0.00 -0.22 0.21 -0.01 24 1 0.04 -0.05 -0.01 0.02 -0.01 0.01 0.29 -0.28 0.00 25 1 0.29 -0.29 0.01 0.26 -0.25 0.01 -0.05 0.04 0.00 26 1 0.01 -0.01 0.00 0.03 -0.03 0.02 -0.25 0.25 -0.01 27 1 -0.25 0.27 -0.01 -0.23 0.23 0.00 0.22 -0.23 0.00 28 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.02 -0.02 0.00 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 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 34 1 0.01 0.00 0.01 -0.15 0.20 0.11 0.02 -0.02 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 0.01 0.00 -0.01 0.15 -0.20 0.11 0.02 -0.02 0.01 37 1 0.05 -0.02 0.02 0.07 -0.01 0.03 0.01 -0.01 -0.01 38 1 0.05 -0.02 -0.02 -0.07 0.01 0.03 0.01 -0.01 0.01 39 1 0.03 -0.02 -0.01 0.12 -0.09 -0.07 0.02 -0.02 0.00 52 53 54 A" A" A' Frequencies -- 966.2277 973.7080 997.4314 Red. masses -- 1.3577 1.4019 1.2701 Frc consts -- 0.7468 0.7831 0.7445 IR Inten -- 0.0267 0.8204 0.0233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 3 6 -0.04 0.05 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 4 6 0.04 -0.05 0.00 0.00 0.00 0.00 0.04 -0.05 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.05 0.05 0.01 6 6 -0.05 0.05 0.00 -0.01 0.00 0.01 0.04 -0.03 0.00 7 6 0.04 -0.04 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 8 1 -0.23 0.21 0.01 -0.02 0.02 0.00 0.11 -0.12 0.00 9 1 0.29 -0.28 0.00 0.01 -0.01 0.02 -0.23 0.23 0.00 10 1 -0.04 0.04 0.00 0.01 0.01 -0.01 0.28 -0.28 0.00 11 1 -0.25 0.24 0.01 0.00 0.00 0.00 -0.28 0.28 0.01 12 1 0.22 -0.23 -0.01 -0.01 0.01 0.02 0.14 -0.14 -0.01 13 6 0.00 0.00 0.00 -0.11 0.03 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.11 -0.03 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 16 1 0.01 -0.01 0.01 0.02 -0.01 0.02 -0.02 0.01 -0.01 17 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 6 0.04 -0.05 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 19 6 -0.04 0.05 0.00 0.00 0.00 0.00 0.04 -0.05 0.00 20 6 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.05 0.05 -0.01 21 6 0.05 -0.05 0.00 0.01 0.00 0.01 0.04 -0.03 0.00 22 6 -0.04 0.04 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 23 1 0.23 -0.21 0.01 0.02 -0.02 0.00 0.11 -0.12 0.00 24 1 -0.29 0.28 0.00 -0.01 0.01 0.02 -0.23 0.23 0.00 25 1 0.04 -0.04 0.00 -0.01 -0.01 -0.01 0.28 -0.28 0.00 26 1 0.25 -0.24 0.01 0.00 0.00 0.00 -0.28 0.28 -0.01 27 1 -0.22 0.23 -0.01 0.01 -0.01 0.02 0.14 -0.14 0.01 28 6 0.01 0.00 0.00 -0.05 0.01 -0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 30 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 33 6 -0.01 0.00 0.00 0.05 -0.01 -0.01 0.00 0.00 0.00 34 1 0.02 -0.04 -0.02 -0.21 0.23 0.13 -0.01 0.01 0.01 35 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 36 1 -0.02 0.04 -0.02 0.21 -0.23 0.13 -0.01 0.01 -0.01 37 1 -0.02 0.01 0.00 -0.56 0.22 -0.04 0.00 0.00 -0.01 38 1 0.02 -0.01 0.00 0.56 -0.22 -0.04 0.00 0.00 0.01 39 1 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.02 0.01 0.01 55 56 57 A" A' A" Frequencies -- 997.4616 1016.1817 1016.7813 Red. masses -- 1.2707 3.8863 5.7352 Frc consts -- 0.7449 2.3644 3.4934 IR Inten -- 0.1063 2.5613 1.2365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 3 6 0.01 -0.03 0.00 -0.15 -0.13 0.08 0.19 0.16 -0.11 4 6 -0.04 0.05 0.00 0.03 0.01 0.01 -0.05 -0.03 -0.03 5 6 0.05 -0.05 -0.01 0.00 0.01 -0.19 0.00 -0.01 0.24 6 6 -0.04 0.03 0.00 -0.02 -0.02 0.00 0.04 0.04 -0.02 7 6 0.02 -0.01 0.00 0.13 0.13 0.10 -0.17 -0.17 -0.13 8 1 -0.11 0.12 0.00 0.13 0.17 0.06 -0.20 -0.20 -0.07 9 1 0.23 -0.23 0.00 -0.03 -0.02 -0.03 0.07 0.03 0.03 10 1 -0.28 0.28 -0.01 0.02 -0.02 -0.19 -0.04 0.03 0.25 11 1 0.28 -0.28 -0.01 -0.01 0.07 -0.02 0.01 -0.11 0.01 12 1 -0.14 0.14 0.01 -0.12 -0.21 0.02 0.15 0.28 -0.03 13 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.01 16 1 -0.01 0.01 0.00 -0.23 0.15 -0.10 0.01 -0.02 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 18 6 -0.01 0.03 0.00 -0.15 -0.13 -0.08 -0.19 -0.16 -0.11 19 6 0.04 -0.05 0.00 0.03 0.01 -0.01 0.05 0.03 -0.03 20 6 -0.05 0.05 -0.01 0.00 0.01 0.19 0.00 0.01 0.24 21 6 0.04 -0.03 0.00 -0.02 -0.02 0.00 -0.04 -0.04 -0.02 22 6 -0.02 0.01 0.00 0.13 0.13 -0.10 0.17 0.17 -0.13 23 1 0.11 -0.12 0.00 0.13 0.17 -0.06 0.20 0.20 -0.07 24 1 -0.23 0.23 0.00 -0.03 -0.02 0.03 -0.07 -0.03 0.03 25 1 0.28 -0.28 -0.01 0.02 -0.02 0.19 0.04 -0.03 0.25 26 1 -0.28 0.28 -0.01 -0.01 0.07 0.02 -0.01 0.11 0.01 27 1 0.14 -0.14 0.01 -0.12 -0.21 -0.02 -0.15 -0.28 -0.03 28 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 30 8 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 32 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.04 -0.01 0.03 0.00 0.00 0.00 34 1 0.02 -0.02 -0.01 -0.02 0.21 0.27 0.04 -0.03 -0.02 35 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 36 1 -0.02 0.02 -0.01 -0.02 0.21 -0.27 -0.04 0.03 -0.02 37 1 0.01 0.00 0.00 -0.05 0.03 -0.02 -0.09 0.03 -0.02 38 1 -0.01 0.00 0.00 -0.05 0.03 0.02 0.09 -0.03 -0.02 39 1 0.01 -0.01 0.00 -0.23 0.15 0.10 -0.01 0.02 -0.01 58 59 60 A' A" A' Frequencies -- 1017.5915 1045.1645 1056.6748 Red. masses -- 1.4294 1.2333 2.2882 Frc consts -- 0.8721 0.7938 1.5053 IR Inten -- 19.4643 6.6489 0.5660 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.02 -0.04 0.03 0.00 -0.02 -0.02 -0.01 2 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.03 3 6 0.03 0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.04 4 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.09 -0.09 -0.02 5 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.11 6 6 0.02 0.02 -0.01 0.00 0.00 0.00 0.10 0.10 -0.02 7 6 -0.03 -0.04 -0.02 0.00 0.01 0.00 -0.02 -0.02 0.04 8 1 -0.06 -0.01 -0.01 0.03 -0.02 0.00 -0.10 -0.12 0.25 9 1 0.04 0.00 0.00 -0.01 0.01 0.00 0.18 0.19 0.20 10 1 -0.02 0.01 0.04 0.00 -0.01 0.00 -0.02 -0.01 -0.12 11 1 0.00 -0.04 -0.01 -0.01 0.01 0.01 -0.19 -0.21 0.21 12 1 0.02 0.04 -0.01 0.02 0.00 0.01 0.09 0.11 0.23 13 6 0.00 0.01 -0.01 -0.01 0.01 0.01 0.01 0.03 0.02 14 6 0.00 0.01 0.01 0.01 -0.01 0.01 0.01 0.03 -0.02 15 6 0.01 -0.04 -0.02 0.04 -0.03 0.00 -0.02 -0.02 0.01 16 1 -0.34 0.27 -0.11 -0.36 0.31 -0.11 0.08 -0.11 0.03 17 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.01 -0.03 18 6 0.03 0.03 0.02 0.00 0.00 0.00 0.03 0.03 -0.04 19 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.09 -0.09 0.02 20 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.11 21 6 0.02 0.02 0.01 0.00 0.00 0.00 0.10 0.10 0.02 22 6 -0.03 -0.04 0.02 0.00 -0.01 0.00 -0.02 -0.02 -0.04 23 1 -0.06 -0.01 0.01 -0.03 0.02 0.00 -0.10 -0.12 -0.25 24 1 0.04 0.00 0.00 0.01 -0.01 0.00 0.18 0.19 -0.20 25 1 -0.02 0.01 -0.04 0.00 0.01 0.00 -0.02 -0.01 0.12 26 1 0.00 -0.04 0.01 0.01 -0.01 0.01 -0.19 -0.21 -0.21 27 1 0.02 0.04 0.01 -0.02 0.00 0.01 0.09 0.11 -0.23 28 6 0.05 -0.01 -0.05 0.02 -0.06 -0.01 -0.01 0.00 0.00 29 6 0.02 0.02 0.02 0.02 0.03 0.02 0.00 0.00 0.00 30 8 -0.05 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 31 6 0.02 0.02 -0.02 -0.02 -0.03 0.02 0.00 0.00 0.00 32 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 33 6 0.05 -0.01 0.05 -0.02 0.06 -0.01 -0.01 0.00 0.00 34 1 0.01 0.30 0.42 0.37 -0.20 -0.08 -0.01 0.00 0.00 35 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 36 1 0.01 0.30 -0.42 -0.37 0.20 -0.08 -0.01 0.00 0.00 37 1 -0.04 0.04 0.04 -0.26 0.09 -0.01 0.01 -0.03 -0.12 38 1 -0.04 0.04 -0.04 0.26 -0.09 -0.01 0.01 -0.03 0.12 39 1 -0.34 0.27 0.11 0.36 -0.31 -0.11 0.08 -0.11 -0.03 61 62 63 A" A' A" Frequencies -- 1059.2191 1076.1225 1093.6424 Red. masses -- 2.2067 1.2589 2.0306 Frc consts -- 1.4587 0.8589 1.4310 IR Inten -- 2.3229 3.4827 41.3460 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.04 -0.02 -0.01 0.02 -0.03 0.00 2 6 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.09 0.09 0.02 -0.01 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 0.02 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.11 0.12 -0.26 -0.03 0.00 0.02 -0.02 0.02 0.00 9 1 -0.19 -0.19 -0.22 0.02 0.01 0.04 0.01 0.00 0.01 10 1 0.01 0.01 0.13 0.01 0.01 -0.01 0.01 0.01 0.00 11 1 0.20 0.21 -0.23 -0.01 -0.02 0.02 0.00 0.00 0.00 12 1 -0.10 -0.10 -0.24 0.01 0.00 0.03 0.01 -0.01 0.00 13 6 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 14 6 0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 15 6 -0.01 -0.01 0.02 0.04 -0.02 0.01 -0.02 0.03 0.00 16 1 0.01 0.00 0.06 -0.31 0.29 -0.06 0.29 -0.22 0.10 17 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 18 6 0.03 0.03 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 -0.09 -0.09 0.02 -0.01 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.02 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.01 0.00 23 1 -0.11 -0.12 -0.26 -0.03 0.00 -0.02 0.02 -0.02 0.00 24 1 0.19 0.19 -0.22 0.02 0.01 -0.04 -0.01 0.00 0.01 25 1 -0.01 -0.01 0.13 0.01 0.01 0.01 -0.01 -0.01 0.00 26 1 -0.20 -0.21 -0.23 -0.01 -0.02 -0.02 0.00 0.00 0.00 27 1 0.10 0.10 -0.24 0.01 0.00 -0.03 -0.01 0.01 0.00 28 6 0.00 0.00 0.00 0.06 0.00 0.07 -0.10 -0.08 -0.05 29 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.10 0.10 0.07 30 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 31 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.10 -0.10 0.07 32 8 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 -0.01 33 6 0.00 0.00 0.00 0.06 0.00 -0.07 0.10 0.08 -0.05 34 1 0.01 -0.01 0.00 -0.33 -0.07 -0.42 0.45 0.14 0.26 35 8 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 36 1 -0.01 0.01 0.00 -0.33 -0.07 0.42 -0.45 -0.14 0.26 37 1 -0.01 0.02 0.00 -0.06 0.04 0.05 0.13 -0.06 -0.01 38 1 0.01 -0.02 0.00 -0.06 0.04 -0.05 -0.13 0.06 -0.01 39 1 -0.01 0.00 0.06 -0.31 0.29 0.06 -0.29 0.22 0.10 64 65 66 A' A" A' Frequencies -- 1110.0961 1115.8046 1124.2640 Red. masses -- 2.0712 1.6348 1.6453 Frc consts -- 1.5038 1.1992 1.2253 IR Inten -- 8.9202 0.1981 0.9387 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.04 0.00 0.02 -0.01 0.03 0.06 -0.02 2 6 0.04 0.03 -0.07 0.04 0.03 -0.03 -0.01 -0.02 -0.05 3 6 -0.02 -0.02 0.06 -0.03 -0.02 0.07 0.02 0.02 -0.05 4 6 -0.03 -0.03 -0.01 -0.03 -0.03 -0.03 0.02 0.02 0.04 5 6 0.04 0.04 -0.03 0.05 0.05 -0.01 -0.03 -0.03 -0.02 6 6 -0.03 -0.03 0.06 -0.03 -0.03 0.05 0.02 0.02 -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 0.00 -0.14 0.06 0.06 -0.28 -0.08 -0.10 0.29 9 1 0.06 0.06 0.29 0.03 0.03 0.24 0.00 0.00 -0.06 10 1 0.24 0.24 -0.02 0.29 0.29 0.01 -0.21 -0.21 -0.03 11 1 -0.03 -0.01 -0.03 0.02 0.02 -0.15 -0.05 -0.05 0.21 12 1 0.10 0.03 0.29 0.07 0.05 0.33 -0.02 -0.05 -0.19 13 6 -0.02 -0.09 -0.06 0.00 -0.01 0.01 -0.02 -0.07 -0.05 14 6 -0.02 -0.09 0.06 0.00 0.01 0.01 -0.02 -0.07 0.05 15 6 0.02 0.08 0.04 0.00 -0.02 -0.01 0.03 0.06 0.02 16 1 0.00 0.12 0.05 0.00 0.01 0.04 0.02 0.15 0.13 17 6 0.04 0.03 0.07 -0.04 -0.03 -0.03 -0.01 -0.02 0.05 18 6 -0.02 -0.02 -0.06 0.03 0.02 0.07 0.02 0.02 0.05 19 6 -0.03 -0.03 0.01 0.03 0.03 -0.03 0.02 0.02 -0.04 20 6 0.04 0.04 0.03 -0.05 -0.05 -0.01 -0.03 -0.03 0.02 21 6 -0.03 -0.03 -0.06 0.03 0.03 0.05 0.02 0.02 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 0.00 0.14 -0.06 -0.06 -0.28 -0.08 -0.10 -0.29 24 1 0.06 0.06 -0.29 -0.03 -0.03 0.24 0.00 0.00 0.06 25 1 0.24 0.24 0.02 -0.29 -0.29 0.01 -0.21 -0.21 0.03 26 1 -0.03 -0.01 0.03 -0.02 -0.02 -0.15 -0.05 -0.05 -0.21 27 1 0.10 0.03 -0.29 -0.07 -0.05 0.33 -0.02 -0.05 0.19 28 6 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 29 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 34 1 0.15 -0.03 0.09 0.01 -0.02 -0.01 0.09 -0.02 0.05 35 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.15 -0.03 -0.09 -0.01 0.02 -0.01 0.09 -0.02 -0.05 37 1 -0.05 0.04 0.27 0.04 0.05 0.10 0.01 0.09 0.37 38 1 -0.05 0.04 -0.27 -0.04 -0.05 0.10 0.01 0.09 -0.37 39 1 0.00 0.12 -0.05 0.00 -0.01 0.04 0.02 0.15 -0.13 67 68 69 A' A" A" Frequencies -- 1195.1130 1195.1291 1213.5625 Red. masses -- 1.0985 1.0978 1.6528 Frc consts -- 0.9244 0.9238 1.4342 IR Inten -- 0.0421 0.0296 4.3370 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 -0.04 -0.07 -0.02 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.03 0.12 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 -0.01 -0.01 0.02 0.01 0.01 -0.02 -0.02 -0.02 -0.02 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 0.03 0.03 0.00 7 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.02 -0.03 8 1 -0.06 -0.06 0.13 0.06 0.06 -0.13 0.19 0.20 -0.41 9 1 -0.13 -0.12 -0.34 0.13 0.12 0.34 0.05 0.05 0.07 10 1 0.33 0.33 0.02 -0.33 -0.33 -0.02 0.07 0.07 0.02 11 1 -0.11 -0.12 0.27 0.11 0.12 -0.27 -0.08 -0.08 0.10 12 1 -0.03 -0.03 -0.08 0.03 0.03 0.08 -0.08 -0.07 -0.20 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.07 -0.02 16 1 0.00 -0.01 0.00 0.00 0.00 0.01 -0.03 0.01 -0.23 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.03 0.12 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 6 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.02 0.02 -0.02 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 -0.03 -0.03 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.02 -0.03 23 1 -0.06 -0.06 -0.13 -0.06 -0.06 -0.13 -0.19 -0.20 -0.41 24 1 -0.13 -0.12 0.34 -0.13 -0.12 0.34 -0.05 -0.05 0.07 25 1 0.33 0.33 -0.02 0.33 0.33 -0.02 -0.07 -0.07 0.02 26 1 -0.11 -0.12 -0.27 -0.11 -0.12 -0.27 0.08 0.08 0.10 27 1 -0.03 -0.03 0.08 -0.03 -0.03 0.08 0.08 0.07 -0.20 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 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 -0.01 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.03 35 8 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 0.02 -0.04 0.03 37 1 0.01 0.00 0.01 0.01 0.00 0.01 -0.05 -0.15 -0.21 38 1 0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 0.15 -0.21 39 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.03 -0.01 -0.23 70 71 72 A' A" A' Frequencies -- 1219.3080 1222.9503 1254.3908 Red. masses -- 1.1463 1.3917 1.7072 Frc consts -- 1.0041 1.2263 1.5827 IR Inten -- 1.5640 0.9052 5.7699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.02 0.05 0.01 -0.02 -0.03 -0.05 2 6 -0.01 -0.01 0.03 0.02 0.01 -0.06 -0.04 -0.05 0.12 3 6 -0.01 -0.01 -0.03 -0.02 -0.02 -0.06 0.02 0.02 0.05 4 6 -0.02 -0.01 0.03 0.00 0.00 0.05 -0.01 -0.01 -0.05 5 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 6 6 0.02 0.01 0.02 0.00 0.00 0.03 0.02 0.02 -0.01 7 6 0.02 0.02 -0.03 0.01 0.01 -0.03 0.01 0.01 0.01 8 1 0.14 0.15 -0.33 0.05 0.05 -0.14 0.10 0.10 -0.17 9 1 0.09 0.09 0.23 0.10 0.10 0.30 -0.04 -0.04 -0.20 10 1 0.03 0.03 0.01 -0.01 -0.01 0.00 0.04 0.04 0.00 11 1 -0.14 -0.14 0.31 -0.14 -0.15 0.37 0.04 0.04 -0.16 12 1 -0.12 -0.11 -0.32 -0.12 -0.10 -0.32 0.05 0.03 0.10 13 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 -0.02 14 6 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.02 15 6 -0.01 -0.01 0.01 -0.02 -0.05 0.01 -0.02 -0.03 0.05 16 1 0.01 0.01 0.07 0.01 -0.02 0.11 0.07 0.11 0.42 17 6 -0.01 -0.01 -0.03 -0.02 -0.01 -0.06 -0.04 -0.05 -0.12 18 6 -0.01 -0.01 0.03 0.02 0.02 -0.06 0.02 0.02 -0.05 19 6 -0.02 -0.01 -0.03 0.00 0.00 0.05 -0.01 -0.01 0.05 20 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 21 6 0.02 0.01 -0.02 0.00 0.00 0.03 0.02 0.02 0.01 22 6 0.02 0.02 0.03 -0.01 -0.01 -0.03 0.01 0.01 -0.01 23 1 0.14 0.15 0.33 -0.05 -0.05 -0.14 0.10 0.10 0.17 24 1 0.09 0.09 -0.23 -0.10 -0.10 0.30 -0.04 -0.04 0.20 25 1 0.03 0.03 -0.01 0.01 0.01 0.00 0.04 0.04 0.00 26 1 -0.14 -0.14 -0.31 0.14 0.15 0.37 0.04 0.04 0.16 27 1 -0.12 -0.11 0.32 0.12 0.10 -0.32 0.05 0.03 -0.10 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.02 32 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.01 34 1 -0.01 0.00 -0.01 0.02 -0.02 -0.02 -0.02 0.02 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 36 1 -0.01 0.00 0.01 -0.02 0.02 -0.02 -0.02 0.02 0.00 37 1 0.01 0.02 0.03 0.02 0.11 0.13 0.04 0.16 0.33 38 1 0.01 0.02 -0.03 -0.02 -0.11 0.13 0.04 0.16 -0.33 39 1 0.01 0.01 -0.07 -0.01 0.02 0.11 0.07 0.11 -0.42 73 74 75 A' A" A' Frequencies -- 1261.0409 1274.1893 1288.8198 Red. masses -- 6.3411 1.5478 1.4951 Frc consts -- 5.9412 1.4806 1.4632 IR Inten -- 246.2061 5.1193 14.4712 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.03 -0.04 -0.08 0.03 -0.05 -0.06 0.02 2 6 -0.03 -0.03 0.06 0.01 0.02 -0.07 0.01 0.01 -0.02 3 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.01 5 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 7 6 0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 8 1 0.03 0.03 -0.04 -0.04 -0.04 0.06 -0.01 -0.02 0.01 9 1 -0.03 -0.03 -0.13 0.02 0.02 0.11 0.01 0.02 0.05 10 1 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 11 1 0.01 0.01 -0.05 -0.01 0.00 0.04 0.01 0.01 -0.02 12 1 0.02 0.02 0.04 0.01 0.01 0.02 0.00 -0.01 0.00 13 6 -0.02 -0.05 0.05 0.04 0.08 0.01 0.03 0.07 -0.06 14 6 -0.02 -0.05 -0.05 -0.04 -0.08 0.01 0.03 0.07 0.06 15 6 0.02 0.03 0.03 0.04 0.08 0.03 -0.05 -0.06 -0.02 16 1 0.04 0.19 0.30 0.06 0.32 0.41 0.04 -0.31 -0.25 17 6 -0.03 -0.03 -0.06 -0.01 -0.02 -0.07 0.01 0.01 0.02 18 6 0.01 0.01 -0.02 0.01 0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 -0.01 20 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 0.01 22 6 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 23 1 0.03 0.03 0.04 0.04 0.04 0.06 -0.01 -0.02 -0.01 24 1 -0.03 -0.03 0.13 -0.02 -0.02 0.11 0.01 0.02 -0.05 25 1 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 26 1 0.01 0.01 0.05 0.01 0.00 0.04 0.01 0.01 0.02 27 1 0.02 0.02 -0.04 -0.01 -0.01 0.02 0.00 -0.01 0.00 28 6 -0.14 -0.07 0.08 0.00 0.00 0.00 0.00 -0.02 -0.02 29 6 0.29 0.21 0.15 0.00 0.00 0.00 0.04 0.04 0.03 30 8 -0.19 -0.14 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 31 6 0.29 0.21 -0.15 0.00 0.00 0.00 0.04 0.04 -0.03 32 8 -0.02 -0.03 0.07 0.00 0.00 0.00 -0.01 -0.01 0.00 33 6 -0.14 -0.07 -0.08 0.00 0.00 0.00 0.00 -0.02 0.02 34 1 -0.12 -0.15 -0.17 -0.05 0.03 0.01 -0.16 -0.01 -0.08 35 8 -0.02 -0.03 -0.07 0.00 0.00 0.00 -0.01 -0.01 0.00 36 1 -0.12 -0.15 0.17 0.05 -0.03 0.01 -0.16 -0.01 0.08 37 1 -0.03 -0.12 -0.18 -0.07 -0.26 -0.32 0.09 0.27 0.45 38 1 -0.03 -0.12 0.18 0.07 0.26 -0.32 0.09 0.27 -0.45 39 1 0.04 0.19 -0.30 -0.06 -0.32 0.41 0.04 -0.31 0.25 76 77 78 A' A" A" Frequencies -- 1326.5813 1333.8227 1338.6231 Red. masses -- 3.2844 2.3724 1.9513 Frc consts -- 3.4054 2.4868 2.0602 IR Inten -- 0.9592 21.6142 1.9076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.15 0.01 -0.01 0.11 0.00 0.00 -0.05 2 6 -0.12 -0.11 -0.15 -0.09 -0.08 -0.10 0.04 0.04 0.04 3 6 0.02 0.02 0.00 0.02 0.02 0.01 -0.01 -0.01 -0.01 4 6 0.05 0.05 -0.02 0.04 0.04 -0.03 -0.02 -0.02 0.01 5 6 -0.03 -0.03 0.00 -0.03 -0.03 0.00 0.01 0.01 0.00 6 6 0.01 0.01 0.08 0.01 0.01 0.06 0.00 -0.01 -0.03 7 6 0.04 0.05 -0.06 0.03 0.03 -0.04 -0.01 -0.02 0.02 8 1 0.07 0.07 -0.12 0.05 0.05 -0.08 -0.02 -0.01 0.02 9 1 -0.03 -0.04 -0.04 -0.03 -0.03 -0.05 0.02 0.02 0.02 10 1 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 11 1 -0.09 -0.09 0.31 -0.06 -0.06 0.21 0.03 0.03 -0.09 12 1 0.17 0.16 0.39 0.13 0.10 0.28 -0.05 -0.05 -0.11 13 6 0.00 0.03 0.09 -0.03 -0.05 0.00 0.01 0.02 0.00 14 6 0.00 0.03 -0.09 0.03 0.05 0.00 -0.01 -0.02 0.00 15 6 0.00 -0.05 -0.15 -0.01 0.01 0.11 0.00 0.00 -0.05 16 1 0.03 0.09 0.12 -0.01 -0.18 -0.19 0.06 0.03 0.07 17 6 -0.12 -0.11 0.15 0.09 0.08 -0.10 -0.04 -0.04 0.04 18 6 0.02 0.02 0.00 -0.02 -0.02 0.01 0.01 0.01 -0.01 19 6 0.05 0.05 0.02 -0.04 -0.04 -0.03 0.02 0.02 0.01 20 6 -0.03 -0.03 0.00 0.03 0.03 0.00 -0.01 -0.01 0.00 21 6 0.01 0.01 -0.08 -0.01 -0.01 0.06 0.00 0.01 -0.03 22 6 0.04 0.05 0.06 -0.03 -0.03 -0.04 0.01 0.02 0.02 23 1 0.07 0.07 0.12 -0.05 -0.05 -0.08 0.02 0.01 0.02 24 1 -0.03 -0.04 0.04 0.03 0.03 -0.05 -0.02 -0.02 0.02 25 1 0.02 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 26 1 -0.09 -0.09 -0.31 0.06 0.06 0.21 -0.03 -0.03 -0.09 27 1 0.17 0.16 -0.39 -0.13 -0.10 0.28 0.05 0.05 -0.11 28 6 -0.01 0.00 0.00 -0.06 -0.05 0.04 -0.12 -0.09 0.07 29 6 0.00 0.00 0.00 0.02 0.01 0.01 0.04 0.01 0.02 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.04 -0.01 0.02 32 8 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.01 0.00 -0.03 33 6 -0.01 0.00 0.00 0.06 0.05 0.04 0.12 0.09 0.07 34 1 0.01 0.01 0.01 -0.13 -0.10 -0.30 -0.27 -0.18 -0.55 35 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 -0.03 36 1 0.01 0.01 -0.01 0.13 0.10 -0.30 0.27 0.18 -0.55 37 1 0.06 0.12 0.09 0.00 -0.09 -0.27 0.02 0.03 0.11 38 1 0.06 0.12 -0.09 0.00 0.09 -0.27 -0.02 -0.03 0.11 39 1 0.03 0.09 -0.12 0.01 0.18 -0.19 -0.06 -0.03 0.07 79 80 81 A" A' A" Frequencies -- 1371.7803 1372.0252 1379.3528 Red. masses -- 2.5230 2.2205 1.3722 Frc consts -- 2.7973 2.4628 1.5382 IR Inten -- 3.4057 2.9875 0.5823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.04 0.00 0.00 0.02 0.01 0.02 -0.04 2 6 -0.04 -0.03 0.02 0.02 0.02 -0.01 -0.05 -0.05 0.02 3 6 0.04 0.03 0.12 -0.03 -0.03 -0.11 0.00 0.00 -0.01 4 6 0.03 0.03 -0.08 -0.02 -0.02 0.06 0.02 0.02 -0.04 5 6 -0.09 -0.09 0.00 0.09 0.09 0.00 0.01 0.01 0.00 6 6 0.03 0.03 0.07 -0.02 -0.02 -0.06 0.02 0.02 0.03 7 6 0.04 0.04 -0.11 -0.04 -0.04 0.11 0.00 -0.01 0.01 8 1 -0.13 -0.14 0.28 0.15 0.16 -0.32 0.10 0.10 -0.23 9 1 0.03 0.03 0.08 -0.04 -0.04 -0.13 -0.07 -0.07 -0.21 10 1 0.19 0.19 0.01 -0.20 -0.20 -0.01 -0.10 -0.10 0.00 11 1 0.03 0.03 -0.09 -0.04 -0.05 0.12 -0.07 -0.08 0.17 12 1 -0.15 -0.13 -0.35 0.15 0.13 0.36 0.07 0.08 0.19 13 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.06 -0.02 14 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.06 -0.02 15 6 0.00 -0.01 -0.04 0.00 0.00 -0.02 -0.01 -0.02 -0.04 16 1 0.04 0.09 0.19 0.02 0.04 0.09 0.06 0.16 0.35 17 6 0.04 0.03 0.02 0.02 0.02 0.01 0.05 0.05 0.02 18 6 -0.04 -0.03 0.12 -0.03 -0.03 0.11 0.00 0.00 -0.01 19 6 -0.03 -0.03 -0.08 -0.02 -0.02 -0.06 -0.02 -0.02 -0.04 20 6 0.09 0.09 0.00 0.09 0.09 0.00 -0.01 -0.01 0.00 21 6 -0.03 -0.03 0.07 -0.02 -0.02 0.06 -0.02 -0.02 0.03 22 6 -0.04 -0.04 -0.11 -0.04 -0.04 -0.11 0.00 0.01 0.01 23 1 0.13 0.14 0.28 0.15 0.16 0.32 -0.10 -0.10 -0.23 24 1 -0.03 -0.03 0.08 -0.04 -0.04 0.13 0.07 0.07 -0.21 25 1 -0.19 -0.19 0.01 -0.20 -0.20 0.01 0.10 0.10 0.00 26 1 -0.03 -0.03 -0.09 -0.04 -0.05 -0.12 0.07 0.08 0.17 27 1 0.15 0.13 -0.35 0.15 0.13 -0.36 -0.07 -0.08 0.19 28 6 -0.01 0.00 0.00 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 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 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 34 1 -0.01 -0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 37 1 0.01 0.05 0.14 0.01 0.01 0.02 0.02 0.11 0.29 38 1 -0.01 -0.05 0.14 0.01 0.01 -0.02 -0.02 -0.11 0.29 39 1 -0.04 -0.09 0.19 0.02 0.04 -0.09 -0.06 -0.16 0.35 82 83 84 A' A' A" Frequencies -- 1402.8207 1410.9367 1493.6905 Red. masses -- 2.1187 2.6833 2.1935 Frc consts -- 2.4565 3.1473 2.8834 IR Inten -- 1.3480 2.1206 7.9426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.06 0.02 0.00 -0.06 -0.01 0.01 -0.03 2 6 0.04 0.05 -0.02 -0.02 -0.02 0.02 0.07 0.08 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 0.01 -0.02 -0.02 0.07 4 6 -0.02 -0.02 0.07 0.01 0.01 -0.04 0.00 0.00 -0.10 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.05 0.05 0.00 6 6 -0.03 -0.03 -0.06 0.02 0.02 0.03 0.01 0.01 0.11 7 6 0.01 0.01 0.01 -0.01 -0.01 0.01 -0.03 -0.03 -0.05 8 1 -0.07 -0.06 0.18 0.04 0.05 -0.13 -0.07 -0.08 0.02 9 1 0.08 0.08 0.25 -0.06 -0.06 -0.17 -0.14 -0.14 -0.27 10 1 0.11 0.11 0.01 -0.08 -0.08 -0.01 -0.29 -0.29 -0.02 11 1 0.09 0.09 -0.18 -0.05 -0.05 0.10 -0.13 -0.13 0.17 12 1 -0.04 -0.03 -0.11 0.02 0.02 0.06 -0.10 -0.10 -0.11 13 6 0.00 0.02 0.10 0.01 0.01 -0.02 -0.01 -0.05 0.04 14 6 0.00 0.02 -0.10 0.01 0.01 0.02 0.01 0.05 0.04 15 6 -0.02 -0.08 -0.06 0.02 0.00 0.06 0.01 -0.01 -0.03 16 1 0.03 0.14 0.36 -0.12 -0.11 -0.34 -0.01 -0.01 -0.05 17 6 0.04 0.05 0.02 -0.02 -0.02 -0.02 -0.07 -0.08 0.01 18 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.02 0.02 0.07 19 6 -0.02 -0.02 -0.07 0.01 0.01 0.04 0.00 0.00 -0.10 20 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.05 0.00 21 6 -0.03 -0.03 0.06 0.02 0.02 -0.03 -0.01 -0.01 0.11 22 6 0.01 0.01 -0.01 -0.01 -0.01 -0.01 0.03 0.03 -0.05 23 1 -0.07 -0.06 -0.18 0.04 0.05 0.13 0.07 0.08 0.02 24 1 0.08 0.08 -0.25 -0.06 -0.06 0.17 0.14 0.14 -0.27 25 1 0.11 0.11 -0.01 -0.08 -0.08 0.01 0.29 0.29 -0.02 26 1 0.09 0.09 0.18 -0.05 -0.05 -0.10 0.13 0.13 0.17 27 1 -0.04 -0.03 0.11 0.02 0.02 -0.06 0.10 0.10 -0.11 28 6 -0.03 0.01 0.11 -0.04 0.00 0.25 0.00 0.00 0.00 29 6 -0.01 -0.01 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 30 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 31 6 -0.01 -0.01 0.00 -0.02 -0.03 0.02 0.00 0.00 0.00 32 8 0.01 0.01 0.01 0.02 0.01 0.02 0.00 0.00 0.00 33 6 -0.03 0.01 -0.11 -0.04 0.00 -0.25 0.00 0.00 0.00 34 1 0.16 0.08 0.09 0.34 0.17 0.18 0.00 -0.01 -0.01 35 8 0.01 0.01 -0.01 0.02 0.01 -0.02 0.00 0.00 0.00 36 1 0.16 0.08 -0.09 0.34 0.17 -0.18 0.00 0.01 -0.01 37 1 0.06 0.16 0.16 -0.02 0.06 0.09 -0.01 -0.10 -0.22 38 1 0.06 0.16 -0.16 -0.02 0.06 -0.09 0.01 0.10 -0.22 39 1 0.03 0.14 -0.36 -0.12 -0.11 0.34 0.01 0.01 -0.05 85 86 87 A' A" A' Frequencies -- 1506.2298 1540.8473 1546.5673 Red. masses -- 2.3174 2.1244 2.2126 Frc consts -- 3.0976 2.9717 3.1181 IR Inten -- 10.2690 33.8034 0.0123 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.02 -0.04 0.02 0.00 -0.01 0.03 2 6 -0.08 -0.09 0.00 0.02 0.02 0.08 0.00 0.01 -0.11 3 6 0.03 0.03 -0.06 -0.05 -0.05 -0.03 0.05 0.05 0.05 4 6 0.00 0.00 0.10 0.04 0.04 -0.08 -0.05 -0.05 0.07 5 6 -0.06 -0.06 0.00 0.02 0.02 0.06 0.00 0.00 -0.07 6 6 0.01 0.01 -0.10 -0.05 -0.05 -0.05 0.05 0.05 0.08 7 6 0.02 0.02 0.07 0.04 0.04 -0.07 -0.05 -0.05 0.05 8 1 0.11 0.11 -0.10 -0.11 -0.12 0.30 0.09 0.09 -0.29 9 1 0.13 0.12 0.19 0.05 0.05 0.26 -0.09 -0.08 -0.31 10 1 0.30 0.30 0.02 -0.07 -0.07 0.07 0.01 0.01 -0.09 11 1 0.14 0.14 -0.20 -0.12 -0.12 0.30 0.10 0.11 -0.30 12 1 0.10 0.09 0.09 0.05 0.05 0.25 -0.09 -0.08 -0.32 13 6 0.00 0.00 -0.07 0.01 0.05 -0.04 0.00 0.00 0.02 14 6 0.00 0.00 0.07 -0.01 -0.05 -0.04 0.00 0.00 -0.02 15 6 0.02 0.03 0.01 0.02 0.04 0.02 0.00 -0.01 -0.03 16 1 -0.03 -0.05 -0.19 -0.02 -0.04 -0.15 0.00 0.01 -0.01 17 6 -0.08 -0.09 0.00 -0.02 -0.02 0.08 0.00 0.01 0.11 18 6 0.03 0.03 0.06 0.05 0.05 -0.03 0.05 0.05 -0.05 19 6 0.00 0.00 -0.10 -0.04 -0.04 -0.08 -0.05 -0.05 -0.07 20 6 -0.06 -0.06 0.00 -0.02 -0.02 0.06 0.00 0.00 0.07 21 6 0.01 0.01 0.10 0.05 0.05 -0.05 0.05 0.05 -0.08 22 6 0.02 0.02 -0.07 -0.04 -0.04 -0.07 -0.05 -0.05 -0.05 23 1 0.11 0.11 0.10 0.11 0.12 0.30 0.09 0.09 0.29 24 1 0.13 0.12 -0.19 -0.05 -0.05 0.26 -0.09 -0.08 0.31 25 1 0.30 0.30 -0.02 0.07 0.07 0.07 0.01 0.01 0.09 26 1 0.14 0.14 0.20 0.12 0.12 0.30 0.10 0.11 0.30 27 1 0.10 0.09 -0.09 -0.05 -0.05 0.25 -0.09 -0.08 0.32 28 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.01 0.01 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 37 1 -0.02 -0.08 -0.08 0.01 0.06 0.17 0.01 0.00 -0.01 38 1 -0.02 -0.08 0.08 -0.01 -0.06 0.17 0.01 0.00 0.01 39 1 -0.03 -0.05 0.19 0.02 0.04 -0.15 0.00 0.01 0.01 88 89 90 A" A' A" Frequencies -- 1573.5342 1602.9914 1638.5024 Red. masses -- 2.7774 3.6521 5.1771 Frc consts -- 4.0517 5.5292 8.1891 IR Inten -- 27.0940 15.7302 3.4354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.14 0.03 0.05 -0.13 -0.02 -0.04 0.03 2 6 0.02 0.03 -0.08 0.00 0.00 0.03 0.14 0.14 0.01 3 6 0.02 0.02 0.04 -0.01 -0.01 -0.04 -0.09 -0.09 -0.08 4 6 -0.04 -0.04 0.02 0.01 0.01 0.02 0.10 0.10 -0.03 5 6 0.03 0.04 -0.03 -0.03 -0.03 -0.01 -0.18 -0.18 -0.01 6 6 0.01 0.01 0.06 0.02 0.02 0.01 0.10 0.10 0.05 7 6 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 -0.09 -0.09 0.06 8 1 -0.01 -0.01 -0.04 0.01 0.01 -0.04 0.02 0.03 -0.20 9 1 -0.07 -0.07 -0.13 0.01 0.01 -0.04 0.03 0.03 -0.16 10 1 -0.09 -0.09 -0.05 0.07 0.07 -0.01 0.25 0.25 0.01 11 1 0.02 0.02 -0.11 0.03 0.03 -0.01 0.03 0.03 0.16 12 1 -0.08 -0.06 -0.21 0.04 0.03 0.09 0.02 0.01 0.23 13 6 0.03 0.13 -0.11 0.00 -0.07 0.29 0.01 0.03 -0.02 14 6 -0.03 -0.13 -0.11 0.00 -0.07 -0.29 -0.01 -0.03 -0.02 15 6 0.03 0.10 0.14 0.03 0.05 0.13 0.02 0.04 0.03 16 1 -0.03 -0.10 -0.28 -0.12 -0.13 -0.39 -0.03 -0.04 -0.17 17 6 -0.02 -0.03 -0.08 0.00 0.00 -0.03 -0.14 -0.14 0.01 18 6 -0.02 -0.02 0.04 -0.01 -0.01 0.04 0.09 0.09 -0.08 19 6 0.04 0.04 0.02 0.01 0.01 -0.02 -0.10 -0.10 -0.03 20 6 -0.03 -0.04 -0.03 -0.03 -0.03 0.01 0.18 0.18 -0.01 21 6 -0.01 -0.01 0.06 0.02 0.02 -0.01 -0.10 -0.10 0.05 22 6 0.01 0.01 -0.02 -0.01 -0.01 -0.01 0.09 0.09 0.06 23 1 0.01 0.01 -0.04 0.01 0.01 0.04 -0.02 -0.03 -0.20 24 1 0.07 0.07 -0.13 0.01 0.01 0.04 -0.03 -0.03 -0.16 25 1 0.09 0.09 -0.05 0.07 0.07 0.01 -0.25 -0.25 0.01 26 1 -0.02 -0.02 -0.11 0.03 0.03 0.01 -0.03 -0.03 0.16 27 1 0.08 0.06 -0.21 0.04 0.03 -0.09 -0.02 -0.01 0.23 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 0.00 -0.01 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 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 -0.01 0.00 -0.01 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.01 0.07 0.00 0.00 0.00 34 1 -0.01 0.01 0.01 -0.01 -0.07 -0.02 0.00 0.00 0.00 35 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 36 1 0.01 -0.01 0.01 -0.01 -0.07 0.02 0.00 0.00 0.00 37 1 0.00 0.16 0.44 0.02 0.28 0.29 0.00 0.01 0.06 38 1 0.00 -0.16 0.44 0.02 0.28 -0.29 0.00 -0.01 0.06 39 1 0.03 0.10 -0.28 -0.12 -0.13 0.39 0.03 0.04 -0.17 91 92 93 A' A' A" Frequencies -- 1639.5845 1660.9554 1661.0950 Red. masses -- 5.0247 5.4305 5.4398 Frc consts -- 7.9585 8.8269 8.8435 IR Inten -- 1.1772 0.1033 0.2550 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.03 0.01 0.01 0.00 0.00 0.01 -0.02 2 6 -0.14 -0.14 0.00 0.00 0.00 -0.14 0.00 -0.01 0.14 3 6 0.09 0.08 0.07 0.03 0.03 0.21 -0.03 -0.03 -0.21 4 6 -0.10 -0.10 0.04 0.04 0.04 -0.19 -0.04 -0.04 0.19 5 6 0.17 0.17 0.01 0.00 0.00 0.10 0.01 0.01 -0.10 6 6 -0.09 -0.09 -0.04 -0.03 -0.03 -0.20 0.03 0.03 0.20 7 6 0.09 0.09 -0.07 -0.04 -0.04 0.20 0.04 0.05 -0.20 8 1 -0.03 -0.03 0.20 0.14 0.14 -0.20 -0.14 -0.14 0.20 9 1 -0.03 -0.04 0.15 0.12 0.12 0.19 -0.12 -0.12 -0.18 10 1 -0.24 -0.24 -0.02 0.00 0.00 0.11 0.00 0.00 -0.11 11 1 -0.02 -0.02 -0.17 -0.12 -0.12 0.17 0.12 0.12 -0.17 12 1 -0.02 -0.01 -0.21 -0.13 -0.12 -0.23 0.13 0.13 0.23 13 6 0.00 -0.02 0.04 0.00 -0.01 0.05 0.00 0.00 0.00 14 6 0.00 -0.02 -0.04 0.00 -0.01 -0.05 0.00 0.00 0.00 15 6 0.02 0.04 0.03 0.01 0.01 0.00 0.00 -0.01 -0.02 16 1 -0.05 -0.06 -0.23 -0.01 0.00 -0.05 0.00 0.01 0.01 17 6 -0.14 -0.14 0.00 0.00 0.00 0.14 0.00 0.01 0.14 18 6 0.09 0.08 -0.07 0.03 0.03 -0.21 0.03 0.03 -0.21 19 6 -0.10 -0.10 -0.04 0.04 0.04 0.19 0.04 0.04 0.19 20 6 0.17 0.17 -0.01 0.00 0.00 -0.10 -0.01 -0.01 -0.10 21 6 -0.09 -0.09 0.04 -0.03 -0.03 0.20 -0.03 -0.03 0.20 22 6 0.09 0.09 0.07 -0.04 -0.04 -0.20 -0.04 -0.05 -0.20 23 1 -0.03 -0.03 -0.20 0.14 0.14 0.20 0.14 0.14 0.20 24 1 -0.03 -0.04 -0.15 0.12 0.12 -0.19 0.12 0.12 -0.18 25 1 -0.24 -0.24 0.02 0.00 0.00 -0.11 0.00 0.00 -0.11 26 1 -0.02 -0.02 0.17 -0.12 -0.12 -0.17 -0.12 -0.12 -0.17 27 1 -0.02 -0.01 0.21 -0.13 -0.12 0.23 -0.13 -0.13 0.23 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 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 0.01 0.00 0.00 0.02 0.00 0.00 0.00 34 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 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 0.00 0.02 0.02 0.01 0.03 0.02 0.01 -0.01 -0.01 38 1 0.00 0.02 -0.02 0.01 0.03 -0.02 -0.01 0.01 -0.01 39 1 -0.05 -0.06 0.23 -0.01 0.00 0.05 0.00 -0.01 0.01 94 95 96 A" A' A' Frequencies -- 1843.1778 1900.9792 3162.5279 Red. masses -- 12.7710 12.5588 1.0862 Frc consts -- 25.5629 26.7394 6.4007 IR Inten -- 455.4505 242.3544 3.3859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 0.00 -0.02 0.04 0.04 0.02 2 6 0.00 0.00 -0.01 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 -0.01 -0.01 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.11 0.10 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.02 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.01 -0.01 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.01 -0.01 0.01 0.01 0.00 0.02 0.04 0.04 -0.02 16 1 -0.02 0.01 -0.01 -0.02 0.00 -0.02 -0.44 -0.43 0.28 17 6 0.00 0.00 -0.01 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 -0.01 -0.01 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 0.11 -0.10 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.01 -0.01 28 6 0.03 0.02 -0.05 0.04 0.02 -0.04 0.00 0.00 0.00 29 6 -0.28 -0.11 0.49 -0.25 -0.09 0.53 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 0.00 31 6 0.28 0.11 0.49 -0.25 -0.09 -0.53 0.00 0.00 0.00 32 8 -0.16 -0.05 -0.34 0.15 0.05 0.32 0.00 0.00 0.00 33 6 -0.03 -0.02 -0.05 0.04 0.02 0.04 0.00 0.00 0.00 34 1 0.05 0.04 0.11 -0.07 -0.02 -0.12 0.01 0.01 -0.01 35 8 0.16 0.05 -0.34 0.15 0.05 -0.32 0.00 0.00 0.00 36 1 -0.05 -0.04 0.11 -0.07 -0.02 0.12 0.01 0.01 0.01 37 1 -0.01 0.01 0.01 0.00 0.01 0.01 0.02 0.04 -0.03 38 1 0.01 -0.01 0.01 0.00 0.01 -0.01 0.02 0.04 0.03 39 1 0.02 -0.01 -0.01 -0.02 0.00 0.02 -0.44 -0.43 -0.28 97 98 99 A" A" A' Frequencies -- 3164.3789 3172.6214 3172.6718 Red. masses -- 1.0885 1.0876 1.0874 Frc consts -- 6.4221 6.4498 6.4488 IR Inten -- 1.6344 12.7474 9.9294 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 7 6 -0.01 -0.01 -0.01 -0.03 -0.03 -0.03 -0.03 -0.03 -0.03 8 1 0.13 0.12 0.11 0.38 0.37 0.33 0.38 0.37 0.33 9 1 -0.04 -0.04 0.03 -0.15 -0.15 0.10 -0.15 -0.15 0.11 10 1 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.07 11 1 0.01 0.01 0.01 0.02 0.02 0.02 0.02 0.02 0.02 12 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 -0.04 -0.04 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.01 16 1 0.43 0.41 -0.27 -0.13 -0.13 0.09 0.12 0.12 -0.08 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 0.00 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 0.01 0.00 0.00 -0.01 21 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.01 22 6 0.01 0.01 -0.01 0.03 0.03 -0.03 -0.03 -0.03 0.03 23 1 -0.13 -0.12 0.11 -0.38 -0.37 0.33 0.38 0.37 -0.33 24 1 0.04 0.04 0.03 0.15 0.15 0.10 -0.15 -0.15 -0.11 25 1 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.07 26 1 -0.01 -0.01 0.01 -0.02 -0.02 0.02 0.02 0.02 -0.02 27 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 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 1 0.01 0.02 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 37 1 -0.05 -0.12 0.07 0.03 0.07 -0.04 -0.01 -0.02 0.01 38 1 0.05 0.12 0.07 -0.03 -0.07 -0.04 -0.01 -0.02 -0.01 39 1 -0.43 -0.41 -0.27 0.13 0.13 0.09 0.12 0.12 0.08 100 101 102 A" A' A" Frequencies -- 3187.2559 3189.5140 3189.7979 Red. masses -- 1.0855 1.0868 1.0867 Frc consts -- 6.4969 6.5140 6.5147 IR Inten -- 16.7533 1.3005 2.2303 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 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 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.02 0.02 0.02 5 6 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.04 6 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 7 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 -0.01 8 1 0.01 0.01 0.01 -0.11 -0.10 -0.09 0.11 0.11 0.09 9 1 0.06 0.06 -0.04 -0.17 -0.17 0.13 0.16 0.17 -0.12 10 1 0.00 0.00 0.15 0.01 0.02 -0.48 -0.01 -0.02 0.46 11 1 -0.10 -0.09 -0.08 0.23 0.22 0.20 -0.21 -0.20 -0.18 12 1 0.08 0.07 -0.06 -0.07 -0.07 0.05 0.04 0.04 -0.03 13 6 0.02 0.04 0.02 0.00 0.00 0.00 -0.01 -0.02 -0.01 14 6 -0.02 -0.04 0.02 0.00 0.00 0.00 0.01 0.02 -0.01 15 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.10 -0.06 -0.01 -0.01 0.01 -0.05 -0.04 0.03 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 0.00 0.01 0.01 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 0.01 -0.02 -0.02 0.02 -0.02 -0.02 0.02 20 6 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.04 21 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 22 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 23 1 -0.01 -0.01 0.01 -0.11 -0.10 0.09 -0.11 -0.11 0.09 24 1 -0.06 -0.06 -0.04 -0.17 -0.17 -0.13 -0.16 -0.17 -0.12 25 1 0.00 0.00 0.15 0.01 0.02 0.48 0.01 0.02 0.46 26 1 0.10 0.09 -0.08 0.23 0.22 -0.20 0.21 0.20 -0.18 27 1 -0.08 -0.07 -0.06 -0.07 -0.07 -0.05 -0.04 -0.04 -0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 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 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.22 0.52 -0.30 0.01 0.03 -0.02 -0.08 -0.19 0.11 38 1 -0.22 -0.52 -0.30 0.01 0.03 0.02 0.08 0.19 0.11 39 1 -0.10 -0.10 -0.06 -0.01 -0.01 -0.01 0.05 0.04 0.03 103 104 105 A' A" A' Frequencies -- 3199.5654 3199.9863 3202.9966 Red. masses -- 1.0912 1.0913 1.0931 Frc consts -- 6.5814 6.5838 6.6076 IR Inten -- 39.2986 2.1558 3.4722 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 0.00 0.00 4 6 -0.02 -0.02 -0.02 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.02 -0.02 0.02 -0.03 -0.03 0.02 -0.01 -0.01 0.01 7 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 8 1 0.09 0.08 0.08 0.09 0.09 0.08 0.03 0.03 0.03 9 1 0.27 0.27 -0.20 0.29 0.29 -0.22 0.12 0.12 -0.09 10 1 0.00 -0.01 0.10 0.00 0.00 0.08 0.00 0.00 -0.05 11 1 0.26 0.25 0.23 0.29 0.28 0.25 0.11 0.10 0.09 12 1 -0.14 -0.13 0.09 -0.11 -0.10 0.08 0.05 0.05 -0.04 13 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.02 0.05 0.03 14 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.02 0.05 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.02 -0.01 0.00 0.00 0.00 -0.03 -0.03 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 6 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.01 -0.01 0.01 20 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 -0.02 -0.02 -0.02 0.03 0.03 0.02 -0.01 -0.01 -0.01 22 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 23 1 0.09 0.08 -0.08 -0.09 -0.09 0.08 0.03 0.03 -0.03 24 1 0.27 0.27 0.20 -0.29 -0.29 -0.22 0.12 0.12 0.09 25 1 0.00 -0.01 -0.10 0.00 0.00 0.08 0.00 0.00 0.05 26 1 0.26 0.25 -0.23 -0.29 -0.28 0.25 0.11 0.10 -0.09 27 1 -0.14 -0.13 -0.09 0.11 0.10 0.08 0.05 0.05 0.04 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 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 0.07 0.18 -0.10 0.02 0.05 -0.03 -0.22 -0.52 0.31 38 1 0.07 0.18 0.10 -0.02 -0.05 -0.03 -0.22 -0.52 -0.31 39 1 0.02 0.02 0.01 0.00 0.00 0.00 -0.03 -0.03 -0.02 106 107 108 A" A' A" Frequencies -- 3210.8960 3211.1749 3222.5073 Red. masses -- 1.0954 1.0954 1.0943 Frc consts -- 6.6537 6.6552 6.6956 IR Inten -- 68.3898 9.9674 3.8267 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 -0.03 -0.03 0.03 4 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.02 5 6 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.01 6 6 0.02 0.02 -0.01 0.02 0.02 -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 -0.06 -0.06 -0.05 -0.06 -0.06 -0.05 -0.01 -0.01 -0.01 9 1 -0.23 -0.23 0.17 -0.23 -0.23 0.17 -0.05 -0.05 0.03 10 1 -0.01 -0.02 0.48 -0.01 -0.02 0.48 0.00 -0.01 0.14 11 1 0.14 0.13 0.12 0.14 0.14 0.12 0.18 0.17 0.15 12 1 -0.17 -0.16 0.12 -0.15 -0.14 0.11 0.40 0.38 -0.28 13 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.01 -0.01 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 0.00 -0.01 -0.01 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 0.01 0.01 0.01 0.03 0.03 0.03 19 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.02 20 6 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.01 21 6 -0.02 -0.02 -0.01 0.02 0.02 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 0.06 0.06 -0.05 -0.06 -0.06 0.05 0.01 0.01 -0.01 24 1 0.23 0.23 0.17 -0.23 -0.23 -0.17 0.05 0.05 0.03 25 1 0.01 0.02 0.48 -0.01 -0.02 -0.48 0.00 0.01 0.14 26 1 -0.14 -0.13 0.12 0.14 0.14 -0.12 -0.18 -0.17 0.15 27 1 0.17 0.16 0.12 -0.15 -0.14 -0.11 -0.40 -0.38 -0.28 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 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 0.02 0.04 -0.02 -0.04 -0.10 0.06 -0.02 -0.06 0.03 38 1 -0.02 -0.04 -0.02 -0.04 -0.10 -0.06 0.02 0.06 0.03 39 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 109 110 111 A' A" A' Frequencies -- 3222.8457 3244.1468 3256.8226 Red. masses -- 1.0942 1.0898 1.0970 Frc consts -- 6.6964 6.7575 6.8554 IR Inten -- 11.8360 0.7971 0.1114 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 -0.03 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.05 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.17 0.17 0.15 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.40 0.37 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.01 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 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.02 -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 -0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.05 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.01 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.17 0.17 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.40 0.37 0.28 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 0.02 0.04 0.04 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 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 -0.03 -0.04 0.03 0.02 0.04 -0.04 34 1 0.00 0.00 0.00 0.27 0.51 -0.40 -0.27 -0.51 0.41 35 8 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 -0.27 -0.51 -0.40 -0.27 -0.51 -0.41 37 1 0.04 0.10 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.04 0.10 0.06 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.02 0.02 0.01 -0.02 -0.01 -0.01 ------------------- - 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 8 and mass 15.99491 Atom 31 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 35 has atomic number 8 and mass 15.99491 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 -- 2866.051827 12781.346429 14223.591152 X 0.000000 0.999064 0.043266 Y 0.000000 -0.043266 0.999064 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) 0.03022 0.00678 0.00609 Rotational constants (GHZ): 0.62970 0.14120 0.12688 1 imaginary frequencies ignored. Zero-point vibrational energy 806691.7 (Joules/Mol) 192.80395 (Kcal/Mol) Warning -- explicit consideration of 27 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.20 59.81 75.56 76.50 105.09 (Kelvin) 123.19 176.53 190.18 204.51 243.06 257.26 261.39 335.13 432.39 468.23 573.23 575.71 600.33 601.63 614.39 629.25 672.87 754.47 762.88 804.37 873.30 883.04 894.99 911.76 912.99 994.98 1015.58 1016.56 1036.24 1067.85 1093.86 1110.26 1120.86 1123.92 1209.98 1224.10 1225.28 1256.31 1280.92 1284.39 1307.49 1327.95 1332.54 1335.73 1389.77 1390.18 1400.95 1435.08 1435.12 1462.06 1462.92 1464.09 1503.76 1520.32 1523.98 1548.30 1573.51 1597.18 1605.39 1617.56 1719.50 1719.52 1746.04 1754.31 1759.55 1804.79 1814.35 1833.27 1854.32 1908.65 1919.07 1925.98 1973.68 1974.04 1984.58 2018.34 2030.02 2149.08 2167.13 2216.93 2225.16 2263.96 2306.34 2357.44 2358.99 2389.74 2389.94 2651.92 2735.08 4550.17 4552.83 4564.69 4564.76 4585.74 4588.99 4589.40 4603.46 4604.06 4608.39 4619.76 4620.16 4636.46 4636.95 4667.60 4685.84 Zero-point correction= 0.307253 (Hartree/Particle) Thermal correction to Energy= 0.325712 Thermal correction to Enthalpy= 0.326656 Thermal correction to Gibbs Free Energy= 0.259237 Sum of electronic and zero-point Energies= -997.068662 Sum of electronic and thermal Energies= -997.050203 Sum of electronic and thermal Enthalpies= -997.049258 Sum of electronic and thermal Free Energies= -997.116677 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 204.387 73.234 141.895 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.033 Rotational 0.889 2.981 34.609 Vibrational 202.610 67.273 64.252 Vibration 1 0.594 1.983 5.738 Vibration 2 0.594 1.981 5.183 Vibration 3 0.596 1.977 4.720 Vibration 4 0.596 1.976 4.696 Vibration 5 0.599 1.967 4.070 Vibration 6 0.601 1.959 3.758 Vibration 7 0.610 1.930 3.058 Vibration 8 0.612 1.921 2.914 Vibration 9 0.616 1.911 2.775 Vibration 10 0.625 1.881 2.447 Vibration 11 0.629 1.868 2.341 Vibration 12 0.630 1.865 2.311 Vibration 13 0.654 1.791 1.856 Vibration 14 0.693 1.673 1.414 Vibration 15 0.710 1.625 1.283 Vibration 16 0.765 1.474 0.968 Vibration 17 0.766 1.470 0.962 Vibration 18 0.780 1.433 0.901 Vibration 19 0.781 1.431 0.898 Vibration 20 0.789 1.411 0.868 Vibration 21 0.798 1.389 0.835 Vibration 22 0.825 1.322 0.744 Vibration 23 0.879 1.196 0.600 Vibration 24 0.885 1.183 0.587 Vibration 25 0.915 1.120 0.526 Vibration 26 0.966 1.017 0.438 Vibration 27 0.973 1.003 0.427 Q Log10(Q) Ln(Q) Total Bot 0.574621-119 -119.240618 -274.561670 Total V=0 0.121755D+23 22.085487 50.853713 Vib (Bot) 0.337364-134 -134.471901 -309.632994 Vib (Bot) 1 0.658965D+01 0.818863 1.885501 Vib (Bot) 2 0.497640D+01 0.696915 1.604706 Vib (Bot) 3 0.393529D+01 0.594976 1.369984 Vib (Bot) 4 0.388686D+01 0.589598 1.357601 Vib (Bot) 5 0.282242D+01 0.450622 1.037595 Vib (Bot) 6 0.240305D+01 0.380763 0.876740 Vib (Bot) 7 0.166456D+01 0.221301 0.509563 Vib (Bot) 8 0.154143D+01 0.187925 0.432713 Vib (Bot) 9 0.142967D+01 0.155237 0.357446 Vib (Bot) 10 0.119333D+01 0.076761 0.176750 Vib (Bot) 11 0.112373D+01 0.050664 0.116658 Vib (Bot) 12 0.110490D+01 0.043323 0.099755 Vib (Bot) 13 0.844495D+00 -0.073403 -0.169017 Vib (Bot) 14 0.632627D+00 -0.198852 -0.457874 Vib (Bot) 15 0.575749D+00 -0.239767 -0.552083 Vib (Bot) 16 0.447882D+00 -0.348837 -0.803226 Vib (Bot) 17 0.445395D+00 -0.351255 -0.808794 Vib (Bot) 18 0.421705D+00 -0.374991 -0.863449 Vib (Bot) 19 0.420510D+00 -0.376224 -0.866288 Vib (Bot) 20 0.408975D+00 -0.388303 -0.894101 Vib (Bot) 21 0.396103D+00 -0.402192 -0.926081 Vib (Bot) 22 0.361376D+00 -0.442040 -1.017835 Vib (Bot) 23 0.306576D+00 -0.513461 -1.182289 Vib (Bot) 24 0.301560D+00 -0.520626 -1.198786 Vib (Bot) 25 0.278257D+00 -0.555554 -1.279210 Vib (Bot) 26 0.244239D+00 -0.612184 -1.409607 Vib (Bot) 27 0.239848D+00 -0.620063 -1.427749 Vib (V=0) 0.714833D+07 6.854204 15.782389 Vib (V=0) 1 0.710860D+01 0.851784 1.961305 Vib (V=0) 2 0.550145D+01 0.740477 1.705012 Vib (V=0) 3 0.446692D+01 0.650008 1.496700 Vib (V=0) 4 0.441888D+01 0.645313 1.485887 Vib (V=0) 5 0.336637D+01 0.527162 1.213834 Vib (V=0) 6 0.295452D+01 0.470487 1.083336 Vib (V=0) 7 0.223804D+01 0.349867 0.805599 Vib (V=0) 8 0.212050D+01 0.326438 0.751651 Vib (V=0) 9 0.201458D+01 0.304185 0.700413 Vib (V=0) 10 0.179385D+01 0.253786 0.584363 Vib (V=0) 11 0.172995D+01 0.238034 0.548093 Vib (V=0) 12 0.171277D+01 0.233698 0.538110 Vib (V=0) 13 0.148141D+01 0.170676 0.392996 Vib (V=0) 14 0.130636D+01 0.116063 0.267245 Vib (V=0) 15 0.126255D+01 0.101250 0.233136 Vib (V=0) 16 0.117127D+01 0.068656 0.158085 Vib (V=0) 17 0.116961D+01 0.068041 0.156670 Vib (V=0) 18 0.115409D+01 0.062240 0.143313 Vib (V=0) 19 0.115332D+01 0.061950 0.142646 Vib (V=0) 20 0.114596D+01 0.059168 0.136240 Vib (V=0) 21 0.113789D+01 0.056098 0.129171 Vib (V=0) 22 0.111692D+01 0.048023 0.110577 Vib (V=0) 23 0.108651D+01 0.036032 0.082967 Vib (V=0) 24 0.108390D+01 0.034989 0.080565 Vib (V=0) 25 0.107221D+01 0.030281 0.069724 Vib (V=0) 26 0.105646D+01 0.023855 0.054928 Vib (V=0) 27 0.105455D+01 0.023068 0.053115 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.208450D+09 8.319001 19.155208 Rotational 0.817112D+07 6.912281 15.916116 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008365 -0.000028279 -0.000010207 2 6 -0.000010191 0.000022385 0.000017333 3 6 0.000004619 0.000001353 0.000001845 4 6 0.000001874 0.000005417 0.000001048 5 6 -0.000002479 -0.000002690 -0.000002130 6 6 0.000002715 -0.000001302 0.000003204 7 6 0.000002275 -0.000011174 -0.000012172 8 1 -0.000000850 -0.000005886 0.000000284 9 1 -0.000000753 -0.000006851 -0.000000365 10 1 -0.000000231 -0.000001064 -0.000000043 11 1 -0.000001395 0.000004675 0.000001282 12 1 -0.000002340 0.000004820 0.000002004 13 6 -0.000004605 0.000008246 -0.000023037 14 6 -0.000003959 0.000009617 0.000022622 15 6 -0.000008050 -0.000027609 0.000012118 16 1 -0.000006195 0.000002822 0.000009522 17 6 -0.000010696 0.000021313 -0.000018350 18 6 0.000004564 0.000001236 -0.000002052 19 6 0.000001839 0.000005343 -0.000001424 20 6 -0.000002416 -0.000002555 0.000002357 21 6 0.000002625 -0.000001494 -0.000003196 22 6 0.000002627 -0.000010425 0.000012751 23 1 -0.000000853 -0.000005891 0.000000094 24 1 -0.000000736 -0.000006816 0.000000796 25 1 -0.000000228 -0.000001059 0.000000114 26 1 -0.000001434 0.000004591 -0.000001520 27 1 -0.000002400 0.000004693 -0.000002222 28 6 0.000013741 -0.000014462 0.000026287 29 6 -0.000028804 -0.000000328 -0.000002556 30 8 0.000055708 -0.000000275 -0.000000780 31 6 -0.000028720 -0.000000150 0.000003384 32 8 0.000008371 0.000009192 -0.000019662 33 6 0.000013005 -0.000016025 -0.000025750 34 1 0.000003686 0.000010516 -0.000000421 35 8 0.000008916 0.000010348 0.000018831 36 1 0.000003687 0.000010519 -0.000000315 37 1 0.000001045 0.000002686 0.000006161 38 1 0.000000868 0.000002311 -0.000006338 39 1 -0.000006464 0.000002251 -0.000009496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055708 RMS 0.000011204 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038907 RMS 0.000006234 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 --- -0.02525 0.00114 0.00600 0.00616 0.00690 Eigenvalues --- 0.00981 0.01290 0.01404 0.01545 0.01548 Eigenvalues --- 0.01689 0.01705 0.01717 0.01744 0.01755 Eigenvalues --- 0.01779 0.01961 0.02135 0.02136 0.02273 Eigenvalues --- 0.02310 0.02317 0.02365 0.02458 0.02464 Eigenvalues --- 0.02656 0.02661 0.02709 0.02710 0.02793 Eigenvalues --- 0.02794 0.03289 0.03597 0.03694 0.04011 Eigenvalues --- 0.04305 0.04735 0.04793 0.05350 0.06030 Eigenvalues --- 0.06636 0.07007 0.07175 0.08303 0.09501 Eigenvalues --- 0.11102 0.11102 0.11721 0.11764 0.12056 Eigenvalues --- 0.12200 0.12423 0.12541 0.12588 0.12666 Eigenvalues --- 0.13021 0.13101 0.13130 0.14080 0.15572 Eigenvalues --- 0.17276 0.19004 0.19062 0.19368 0.19380 Eigenvalues --- 0.19699 0.19701 0.20132 0.21371 0.21547 Eigenvalues --- 0.23793 0.25529 0.28110 0.29084 0.29570 Eigenvalues --- 0.29595 0.31678 0.32488 0.33585 0.35037 Eigenvalues --- 0.35436 0.35689 0.35689 0.35888 0.35988 Eigenvalues --- 0.36020 0.36090 0.36092 0.36168 0.36293 Eigenvalues --- 0.36304 0.36397 0.36824 0.37021 0.37145 Eigenvalues --- 0.37247 0.39304 0.40358 0.42070 0.42103 Eigenvalues --- 0.42511 0.42788 0.46686 0.46695 0.47165 Eigenvalues --- 0.47181 0.48925 0.51307 0.51319 0.90172 Eigenvalues --- 0.91058 Eigenvectors required to have negative eigenvalues: R22 R3 D108 D106 D50 1 -0.54700 -0.54700 -0.15794 0.15794 0.15692 D11 D53 D12 D119 D100 1 -0.15692 0.14325 -0.14325 -0.13205 0.13205 Angle between quadratic step and forces= 62.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030980 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 35. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78173 0.00001 0.00000 0.00004 0.00004 2.78177 R2 2.67017 0.00000 0.00000 0.00002 0.00002 2.67019 R3 4.13977 0.00000 0.00000 -0.00012 -0.00012 4.13965 R4 2.05454 0.00001 0.00000 0.00002 0.00002 2.05456 R5 2.65822 0.00001 0.00000 0.00002 0.00002 2.65823 R6 2.65871 -0.00001 0.00000 -0.00003 -0.00003 2.65868 R7 2.63116 0.00000 0.00000 -0.00001 -0.00001 2.63115 R8 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R9 2.63939 0.00000 0.00000 0.00000 0.00000 2.63940 R10 2.05294 0.00000 0.00000 0.00000 0.00000 2.05294 R11 2.63928 0.00000 0.00000 -0.00001 -0.00001 2.63927 R12 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R13 2.63115 0.00000 0.00000 0.00001 0.00001 2.63116 R14 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R15 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R16 2.61489 -0.00004 0.00000 -0.00008 -0.00008 2.61481 R17 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 R18 2.67017 0.00000 0.00000 0.00002 0.00002 2.67019 R19 2.05382 0.00000 0.00000 0.00000 0.00000 2.05382 R20 2.05454 0.00001 0.00000 0.00002 0.00002 2.05456 R21 2.78173 0.00001 0.00000 0.00004 0.00004 2.78177 R22 4.13977 0.00000 0.00000 -0.00012 -0.00012 4.13965 R23 2.65822 0.00001 0.00000 0.00002 0.00002 2.65823 R24 2.65871 -0.00001 0.00000 -0.00003 -0.00003 2.65868 R25 2.63116 0.00000 0.00000 -0.00001 -0.00001 2.63115 R26 2.04979 0.00000 0.00000 0.00000 0.00000 2.04979 R27 2.63939 0.00000 0.00000 0.00000 0.00000 2.63940 R28 2.05294 0.00000 0.00000 0.00000 0.00000 2.05294 R29 2.63928 0.00000 0.00000 -0.00001 -0.00001 2.63927 R30 2.05324 0.00000 0.00000 0.00000 0.00000 2.05324 R31 2.63115 0.00000 0.00000 0.00001 0.00001 2.63116 R32 2.05338 0.00000 0.00000 0.00000 0.00000 2.05338 R33 2.05650 0.00000 0.00000 0.00000 0.00000 2.05650 R34 2.79705 -0.00001 0.00000 -0.00004 -0.00004 2.79701 R35 2.66795 -0.00003 0.00000 -0.00006 -0.00006 2.66788 R36 2.04494 0.00000 0.00000 -0.00001 -0.00001 2.04493 R37 2.64404 0.00001 0.00000 0.00006 0.00006 2.64410 R38 2.27256 -0.00002 0.00000 -0.00002 -0.00002 2.27254 R39 2.64404 0.00001 0.00000 0.00006 0.00006 2.64410 R40 2.27256 -0.00002 0.00000 -0.00002 -0.00002 2.27254 R41 2.79705 -0.00001 0.00000 -0.00004 -0.00004 2.79701 R42 2.04494 0.00000 0.00000 -0.00001 -0.00001 2.04493 A1 2.15504 -0.00001 0.00000 -0.00008 -0.00008 2.15495 A2 1.89493 0.00001 0.00000 0.00017 0.00017 1.89510 A3 1.97681 0.00001 0.00000 0.00002 0.00002 1.97684 A4 1.76274 0.00000 0.00000 0.00003 0.00003 1.76277 A5 2.02978 0.00000 0.00000 -0.00007 -0.00007 2.02971 A6 1.48749 0.00000 0.00000 0.00006 0.00006 1.48755 A7 2.14099 0.00000 0.00000 0.00000 0.00000 2.14098 A8 2.07682 0.00000 0.00000 -0.00001 -0.00001 2.07681 A9 2.06538 0.00000 0.00000 0.00002 0.00002 2.06539 A10 2.10445 0.00000 0.00000 0.00000 0.00000 2.10445 A11 2.09485 0.00000 0.00000 0.00001 0.00001 2.09486 A12 2.08359 0.00000 0.00000 0.00000 0.00000 2.08358 A13 2.10148 0.00000 0.00000 -0.00001 -0.00001 2.10147 A14 2.08623 0.00000 0.00000 0.00002 0.00002 2.08624 A15 2.09541 0.00000 0.00000 -0.00001 -0.00001 2.09541 A16 2.08904 0.00000 0.00000 0.00001 0.00001 2.08905 A17 2.09697 0.00000 0.00000 -0.00001 -0.00001 2.09696 A18 2.09715 0.00000 0.00000 0.00000 0.00000 2.09715 A19 2.09309 0.00000 0.00000 0.00001 0.00001 2.09310 A20 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A21 2.09180 0.00000 0.00000 -0.00001 -0.00001 2.09179 A22 2.11276 0.00000 0.00000 -0.00002 -0.00002 2.11274 A23 2.08155 0.00000 0.00000 0.00001 0.00001 2.08156 A24 2.08880 0.00000 0.00000 0.00000 0.00000 2.08880 A25 2.13837 0.00000 0.00000 -0.00004 -0.00004 2.13833 A26 2.07237 0.00001 0.00000 0.00007 0.00007 2.07244 A27 2.06467 -0.00001 0.00000 -0.00004 -0.00004 2.06464 A28 2.13837 0.00000 0.00000 -0.00004 -0.00004 2.13833 A29 2.06467 -0.00001 0.00000 -0.00004 -0.00004 2.06464 A30 2.07237 0.00001 0.00000 0.00007 0.00007 2.07244 A31 2.02978 0.00000 0.00000 -0.00007 -0.00007 2.02971 A32 2.15504 -0.00001 0.00000 -0.00008 -0.00008 2.15495 A33 1.76274 0.00000 0.00000 0.00003 0.00003 1.76277 A34 1.97681 0.00001 0.00000 0.00002 0.00002 1.97684 A35 1.48749 0.00000 0.00000 0.00006 0.00006 1.48755 A36 1.89493 0.00001 0.00000 0.00017 0.00017 1.89510 A37 2.14099 0.00000 0.00000 0.00000 0.00000 2.14098 A38 2.07682 0.00000 0.00000 -0.00001 -0.00001 2.07681 A39 2.06538 0.00000 0.00000 0.00002 0.00002 2.06539 A40 2.10445 0.00000 0.00000 0.00000 0.00000 2.10445 A41 2.09485 0.00000 0.00000 0.00001 0.00001 2.09486 A42 2.08359 0.00000 0.00000 0.00000 0.00000 2.08358 A43 2.10148 0.00000 0.00000 -0.00001 -0.00001 2.10147 A44 2.08623 0.00000 0.00000 0.00002 0.00002 2.08624 A45 2.09541 0.00000 0.00000 -0.00001 -0.00001 2.09541 A46 2.08904 0.00000 0.00000 0.00001 0.00001 2.08905 A47 2.09697 0.00000 0.00000 -0.00001 -0.00001 2.09696 A48 2.09715 0.00000 0.00000 0.00000 0.00000 2.09715 A49 2.09309 0.00000 0.00000 0.00001 0.00001 2.09310 A50 2.09829 0.00000 0.00000 0.00000 0.00000 2.09829 A51 2.09180 0.00000 0.00000 -0.00001 -0.00001 2.09179 A52 2.11276 0.00000 0.00000 -0.00002 -0.00002 2.11274 A53 2.08155 0.00000 0.00000 0.00001 0.00001 2.08156 A54 2.08880 0.00000 0.00000 0.00000 0.00000 2.08880 A55 1.73381 0.00001 0.00000 0.00002 0.00002 1.73384 A56 1.91808 0.00000 0.00000 -0.00001 -0.00001 1.91806 A57 1.59089 0.00000 0.00000 -0.00019 -0.00019 1.59070 A58 1.86841 0.00000 0.00000 0.00001 0.00001 1.86842 A59 2.07806 0.00000 0.00000 0.00006 0.00006 2.07812 A60 2.18320 0.00000 0.00000 0.00005 0.00005 2.18324 A61 1.87902 0.00002 0.00000 0.00004 0.00004 1.87906 A62 2.28503 0.00000 0.00000 0.00002 0.00002 2.28505 A63 2.11912 -0.00002 0.00000 -0.00006 -0.00006 2.11907 A64 1.90451 -0.00003 0.00000 -0.00008 -0.00008 1.90443 A65 2.11912 -0.00002 0.00000 -0.00006 -0.00006 2.11907 A66 1.87902 0.00002 0.00000 0.00004 0.00004 1.87906 A67 2.28503 0.00000 0.00000 0.00002 0.00002 2.28505 A68 1.91808 0.00000 0.00000 -0.00001 -0.00001 1.91806 A69 1.73381 0.00001 0.00000 0.00002 0.00002 1.73384 A70 1.59089 0.00000 0.00000 -0.00019 -0.00019 1.59070 A71 1.86841 0.00000 0.00000 0.00001 0.00001 1.86842 A72 2.18320 0.00000 0.00000 0.00005 0.00005 2.18324 A73 2.07806 0.00000 0.00000 0.00006 0.00006 2.07812 D1 -0.50626 0.00000 0.00000 0.00008 0.00008 -0.50619 D2 2.63520 0.00000 0.00000 0.00016 0.00016 2.63536 D3 1.54640 0.00000 0.00000 0.00021 0.00021 1.54661 D4 -1.59532 0.00000 0.00000 0.00029 0.00029 -1.59503 D5 -3.11708 0.00001 0.00000 0.00036 0.00036 -3.11672 D6 0.02439 0.00001 0.00000 0.00045 0.00045 0.02483 D7 3.12088 0.00001 0.00000 0.00022 0.00022 3.12110 D8 0.11525 0.00001 0.00000 0.00030 0.00030 0.11554 D9 1.00620 0.00000 0.00000 0.00002 0.00002 1.00622 D10 -1.99944 0.00000 0.00000 0.00010 0.00010 -1.99934 D11 -0.56609 0.00000 0.00000 -0.00004 -0.00004 -0.56613 D12 2.71146 0.00000 0.00000 0.00003 0.00003 2.71150 D13 3.13459 0.00000 0.00000 -0.00005 -0.00005 3.13454 D14 -1.19278 0.00000 0.00000 -0.00004 -0.00004 -1.19282 D15 0.89668 0.00000 0.00000 -0.00001 -0.00001 0.89666 D16 -0.85958 0.00000 0.00000 -0.00004 -0.00004 -0.85962 D17 1.09623 0.00000 0.00000 -0.00003 -0.00003 1.09621 D18 -3.09750 0.00000 0.00000 0.00000 0.00000 -3.09750 D19 1.16312 0.00000 0.00000 -0.00011 -0.00011 1.16301 D20 3.11893 0.00000 0.00000 -0.00009 -0.00009 3.11884 D21 -1.07480 0.00000 0.00000 -0.00006 -0.00006 -1.07487 D22 3.12213 0.00000 0.00000 -0.00002 -0.00002 3.12211 D23 -0.04586 0.00000 0.00000 0.00001 0.00001 -0.04584 D24 -0.01934 0.00000 0.00000 -0.00010 -0.00010 -0.01944 D25 3.09586 0.00000 0.00000 -0.00007 -0.00007 3.09579 D26 -3.12224 0.00000 0.00000 0.00001 0.00001 -3.12223 D27 0.00552 0.00000 0.00000 -0.00003 -0.00003 0.00549 D28 0.01924 0.00000 0.00000 0.00009 0.00009 0.01932 D29 -3.13619 0.00000 0.00000 0.00005 0.00005 -3.13615 D30 0.00777 0.00000 0.00000 0.00007 0.00007 0.00784 D31 3.13721 0.00000 0.00000 0.00004 0.00004 3.13725 D32 -3.10760 0.00000 0.00000 0.00003 0.00003 -3.10756 D33 0.02184 0.00000 0.00000 0.00001 0.00001 0.02185 D34 0.00445 0.00000 0.00000 -0.00001 -0.00001 0.00444 D35 3.13884 0.00000 0.00000 -0.00001 -0.00001 3.13882 D36 -3.12492 0.00000 0.00000 0.00001 0.00001 -3.12491 D37 0.00946 0.00000 0.00000 0.00001 0.00001 0.00948 D38 -0.00462 0.00000 0.00000 0.00000 0.00000 -0.00462 D39 3.13879 0.00000 0.00000 -0.00003 -0.00003 3.13876 D40 -3.13900 0.00000 0.00000 0.00000 0.00000 -3.13901 D41 0.00440 0.00000 0.00000 -0.00003 -0.00003 0.00437 D42 -0.00744 0.00000 0.00000 -0.00003 -0.00003 -0.00748 D43 -3.13514 0.00000 0.00000 0.00001 0.00001 -3.13513 D44 3.13234 0.00000 0.00000 -0.00001 -0.00001 3.13234 D45 0.00465 0.00000 0.00000 0.00003 0.00003 0.00468 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 -3.00621 0.00000 0.00000 0.00007 0.00007 -3.00614 D48 3.00621 0.00000 0.00000 -0.00007 -0.00007 3.00614 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 0.56609 0.00000 0.00000 0.00004 0.00004 0.56613 D51 -3.12088 -0.00001 0.00000 -0.00022 -0.00022 -3.12110 D52 -1.00620 0.00000 0.00000 -0.00002 -0.00002 -1.00622 D53 -2.71146 0.00000 0.00000 -0.00003 -0.00003 -2.71150 D54 -0.11525 -0.00001 0.00000 -0.00030 -0.00030 -0.11554 D55 1.99944 0.00000 0.00000 -0.00010 -0.00010 1.99934 D56 0.50626 0.00000 0.00000 -0.00008 -0.00008 0.50619 D57 -2.63520 0.00000 0.00000 -0.00016 -0.00016 -2.63536 D58 3.11708 -0.00001 0.00000 -0.00036 -0.00036 3.11672 D59 -0.02439 -0.00001 0.00000 -0.00045 -0.00045 -0.02483 D60 -1.54640 0.00000 0.00000 -0.00021 -0.00021 -1.54661 D61 1.59532 0.00000 0.00000 -0.00029 -0.00029 1.59503 D62 -1.09623 0.00000 0.00000 0.00003 0.00003 -1.09621 D63 0.85958 0.00000 0.00000 0.00004 0.00004 0.85962 D64 3.09750 0.00000 0.00000 0.00000 0.00000 3.09750 D65 -3.11893 0.00000 0.00000 0.00009 0.00009 -3.11884 D66 -1.16312 0.00000 0.00000 0.00011 0.00011 -1.16301 D67 1.07480 0.00000 0.00000 0.00006 0.00006 1.07487 D68 1.19278 0.00000 0.00000 0.00004 0.00004 1.19282 D69 -3.13459 0.00000 0.00000 0.00005 0.00005 -3.13454 D70 -0.89668 0.00000 0.00000 0.00001 0.00001 -0.89666 D71 -3.12213 0.00000 0.00000 0.00002 0.00002 -3.12211 D72 0.04586 0.00000 0.00000 -0.00001 -0.00001 0.04584 D73 0.01934 0.00000 0.00000 0.00010 0.00010 0.01944 D74 -3.09586 0.00000 0.00000 0.00007 0.00007 -3.09579 D75 3.12224 0.00000 0.00000 -0.00001 -0.00001 3.12223 D76 -0.00552 0.00000 0.00000 0.00003 0.00003 -0.00549 D77 -0.01924 0.00000 0.00000 -0.00009 -0.00009 -0.01932 D78 3.13619 0.00000 0.00000 -0.00005 -0.00005 3.13615 D79 -0.00777 0.00000 0.00000 -0.00007 -0.00007 -0.00784 D80 -3.13721 0.00000 0.00000 -0.00004 -0.00004 -3.13725 D81 3.10760 0.00000 0.00000 -0.00003 -0.00003 3.10756 D82 -0.02184 0.00000 0.00000 -0.00001 -0.00001 -0.02185 D83 -0.00445 0.00000 0.00000 0.00001 0.00001 -0.00444 D84 -3.13884 0.00000 0.00000 0.00001 0.00001 -3.13882 D85 3.12492 0.00000 0.00000 -0.00001 -0.00001 3.12491 D86 -0.00946 0.00000 0.00000 -0.00001 -0.00001 -0.00948 D87 0.00462 0.00000 0.00000 0.00000 0.00000 0.00462 D88 -3.13879 0.00000 0.00000 0.00003 0.00003 -3.13876 D89 3.13900 0.00000 0.00000 0.00000 0.00000 3.13901 D90 -0.00440 0.00000 0.00000 0.00003 0.00003 -0.00437 D91 0.00744 0.00000 0.00000 0.00003 0.00003 0.00748 D92 3.13514 0.00000 0.00000 -0.00001 -0.00001 3.13513 D93 -3.13234 0.00000 0.00000 0.00001 0.00001 -3.13234 D94 -0.00465 0.00000 0.00000 -0.00003 -0.00003 -0.00468 D95 1.86790 0.00000 0.00000 0.00005 0.00005 1.86794 D96 -1.26967 0.00000 0.00000 0.00016 0.00016 -1.26952 D97 -0.12669 0.00000 0.00000 0.00005 0.00005 -0.12664 D98 3.01892 0.00000 0.00000 0.00016 0.00016 3.01908 D99 -2.72953 -0.00001 0.00000 -0.00015 -0.00015 -2.72968 D100 0.41609 0.00000 0.00000 -0.00004 -0.00004 0.41605 D101 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D102 -1.86665 0.00000 0.00000 -0.00002 -0.00002 -1.86667 D103 1.85499 -0.00001 0.00000 -0.00024 -0.00024 1.85475 D104 1.86665 0.00000 0.00000 0.00002 0.00002 1.86667 D105 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D106 -2.56155 0.00000 0.00000 -0.00022 -0.00022 -2.56177 D107 -1.85499 0.00001 0.00000 0.00024 0.00024 -1.85475 D108 2.56155 0.00000 0.00000 0.00022 0.00022 2.56177 D109 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D110 0.20987 0.00000 0.00000 -0.00010 -0.00010 0.20977 D111 -2.93529 -0.00001 0.00000 -0.00019 -0.00019 -2.93548 D112 2.93529 0.00001 0.00000 0.00019 0.00019 2.93548 D113 -0.20987 0.00000 0.00000 0.00010 0.00010 -0.20977 D114 -1.86790 0.00000 0.00000 -0.00005 -0.00005 -1.86794 D115 0.12669 0.00000 0.00000 -0.00005 -0.00005 0.12664 D116 2.72953 0.00001 0.00000 0.00015 0.00015 2.72968 D117 1.26967 0.00000 0.00000 -0.00016 -0.00016 1.26952 D118 -3.01892 0.00000 0.00000 -0.00016 -0.00016 -3.01908 D119 -0.41609 0.00000 0.00000 0.00004 0.00004 -0.41605 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001474 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-3.216896D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.472 -DE/DX = 0.0 ! ! R2 R(1,13) 1.413 -DE/DX = 0.0 ! ! R3 R(1,33) 2.1907 -DE/DX = 0.0 ! ! R4 R(1,39) 1.0872 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4067 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4069 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3923 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0847 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3967 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0864 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3966 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0865 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3923 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0866 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0883 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3837 -DE/DX = 0.0 ! ! R17 R(13,38) 1.0868 -DE/DX = 0.0 ! ! R18 R(14,15) 1.413 -DE/DX = 0.0 ! ! R19 R(14,37) 1.0868 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0872 -DE/DX = 0.0 ! ! R21 R(15,17) 1.472 -DE/DX = 0.0 ! ! R22 R(15,28) 2.1907 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4067 -DE/DX = 0.0 ! ! R24 R(17,22) 1.4069 -DE/DX = 0.0 ! ! R25 R(18,19) 1.3923 -DE/DX = 0.0 ! ! R26 R(18,27) 1.0847 -DE/DX = 0.0 ! ! R27 R(19,20) 1.3967 -DE/DX = 0.0 ! ! R28 R(19,26) 1.0864 -DE/DX = 0.0 ! ! R29 R(20,21) 1.3966 -DE/DX = 0.0 ! ! R30 R(20,25) 1.0865 -DE/DX = 0.0 ! ! R31 R(21,22) 1.3923 -DE/DX = 0.0 ! ! R32 R(21,24) 1.0866 -DE/DX = 0.0 ! ! R33 R(22,23) 1.0883 -DE/DX = 0.0 ! ! R34 R(28,29) 1.4801 -DE/DX = 0.0 ! ! R35 R(28,33) 1.4118 -DE/DX = 0.0 ! ! R36 R(28,36) 1.0821 -DE/DX = 0.0 ! ! R37 R(29,30) 1.3992 -DE/DX = 0.0 ! ! R38 R(29,35) 1.2026 -DE/DX = 0.0 ! ! R39 R(30,31) 1.3992 -DE/DX = 0.0 ! ! R40 R(31,32) 1.2026 -DE/DX = 0.0 ! ! R41 R(31,33) 1.4801 -DE/DX = 0.0 ! ! R42 R(33,34) 1.0821 -DE/DX = 0.0 ! ! A1 A(2,1,13) 123.4744 -DE/DX = 0.0 ! ! A2 A(2,1,33) 108.5715 -DE/DX = 0.0 ! ! A3 A(2,1,39) 113.2631 -DE/DX = 0.0 ! ! A4 A(13,1,33) 100.9976 -DE/DX = 0.0 ! ! A5 A(13,1,39) 116.2981 -DE/DX = 0.0 ! ! A6 A(33,1,39) 85.2268 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.6697 -DE/DX = 0.0 ! ! A8 A(1,2,7) 118.993 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.3373 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5761 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.0261 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.3807 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4061 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.5319 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.0583 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6932 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1477 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.1578 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9254 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2233 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8512 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.052 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.264 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6793 -DE/DX = 0.0 ! ! A25 A(1,13,14) 122.5198 -DE/DX = 0.0 ! ! A26 A(1,13,38) 118.7382 -DE/DX = 0.0 ! ! A27 A(14,13,38) 118.2971 -DE/DX = 0.0 ! ! A28 A(13,14,15) 122.5198 -DE/DX = 0.0 ! ! A29 A(13,14,37) 118.2971 -DE/DX = 0.0 ! ! A30 A(15,14,37) 118.7382 -DE/DX = 0.0 ! ! A31 A(14,15,16) 116.2981 -DE/DX = 0.0 ! ! A32 A(14,15,17) 123.4744 -DE/DX = 0.0 ! ! A33 A(14,15,28) 100.9976 -DE/DX = 0.0 ! ! A34 A(16,15,17) 113.2631 -DE/DX = 0.0 ! ! A35 A(16,15,28) 85.2268 -DE/DX = 0.0 ! ! A36 A(17,15,28) 108.5715 -DE/DX = 0.0 ! ! A37 A(15,17,18) 122.6697 -DE/DX = 0.0 ! ! A38 A(15,17,22) 118.993 -DE/DX = 0.0 ! ! A39 A(18,17,22) 118.3373 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.5761 -DE/DX = 0.0 ! ! A41 A(17,18,27) 120.0261 -DE/DX = 0.0 ! ! A42 A(19,18,27) 119.3807 -DE/DX = 0.0 ! ! A43 A(18,19,20) 120.4061 -DE/DX = 0.0 ! ! A44 A(18,19,26) 119.5319 -DE/DX = 0.0 ! ! A45 A(20,19,26) 120.0583 -DE/DX = 0.0 ! ! A46 A(19,20,21) 119.6932 -DE/DX = 0.0 ! ! A47 A(19,20,25) 120.1477 -DE/DX = 0.0 ! ! A48 A(21,20,25) 120.1578 -DE/DX = 0.0 ! ! A49 A(20,21,22) 119.9254 -DE/DX = 0.0 ! ! A50 A(20,21,24) 120.2233 -DE/DX = 0.0 ! ! A51 A(22,21,24) 119.8512 -DE/DX = 0.0 ! ! A52 A(17,22,21) 121.052 -DE/DX = 0.0 ! ! A53 A(17,22,23) 119.264 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.6793 -DE/DX = 0.0 ! ! A55 A(15,28,29) 99.3402 -DE/DX = 0.0 ! ! A56 A(15,28,33) 109.8976 -DE/DX = 0.0 ! ! A57 A(15,28,36) 91.1514 -DE/DX = 0.0 ! ! A58 A(29,28,33) 107.0518 -DE/DX = 0.0 ! ! A59 A(29,28,36) 119.0638 -DE/DX = 0.0 ! ! A60 A(33,28,36) 125.088 -DE/DX = 0.0 ! ! A61 A(28,29,30) 107.66 -DE/DX = 0.0 ! ! A62 A(28,29,35) 130.9228 -DE/DX = 0.0 ! ! A63 A(30,29,35) 121.4168 -DE/DX = 0.0 ! ! A64 A(29,30,31) 109.1205 -DE/DX = 0.0 ! ! A65 A(30,31,32) 121.4168 -DE/DX = 0.0 ! ! A66 A(30,31,33) 107.66 -DE/DX = 0.0 ! ! A67 A(32,31,33) 130.9228 -DE/DX = 0.0 ! ! A68 A(1,33,28) 109.8976 -DE/DX = 0.0 ! ! A69 A(1,33,31) 99.3402 -DE/DX = 0.0 ! ! A70 A(1,33,34) 91.1514 -DE/DX = 0.0 ! ! A71 A(28,33,31) 107.0518 -DE/DX = 0.0 ! ! A72 A(28,33,34) 125.088 -DE/DX = 0.0 ! ! A73 A(31,33,34) 119.0638 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -29.0068 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 150.986 -DE/DX = 0.0 ! ! D3 D(33,1,2,3) 88.602 -DE/DX = 0.0 ! ! D4 D(33,1,2,7) -91.4051 -DE/DX = 0.0 ! ! D5 D(39,1,2,3) -178.5956 -DE/DX = 0.0 ! ! D6 D(39,1,2,7) 1.3972 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 178.8133 -DE/DX = 0.0 ! ! D8 D(2,1,13,38) 6.6031 -DE/DX = 0.0 ! ! D9 D(33,1,13,14) 57.6508 -DE/DX = 0.0 ! ! D10 D(33,1,13,38) -114.5594 -DE/DX = 0.0 ! ! D11 D(39,1,13,14) -32.4343 -DE/DX = 0.0 ! ! D12 D(39,1,13,38) 155.3555 -DE/DX = 0.0 ! ! D13 D(2,1,33,28) 179.5989 -DE/DX = 0.0 ! ! D14 D(2,1,33,31) -68.3412 -DE/DX = 0.0 ! ! D15 D(2,1,33,34) 51.3757 -DE/DX = 0.0 ! ! D16 D(13,1,33,28) -49.2502 -DE/DX = 0.0 ! ! D17 D(13,1,33,31) 62.8096 -DE/DX = 0.0 ! ! D18 D(13,1,33,34) -177.4734 -DE/DX = 0.0 ! ! D19 D(39,1,33,28) 66.6416 -DE/DX = 0.0 ! ! D20 D(39,1,33,31) 178.7015 -DE/DX = 0.0 ! ! D21 D(39,1,33,34) -61.5816 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) 178.8851 -DE/DX = 0.0 ! ! D23 D(1,2,3,12) -2.6273 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) -1.1078 -DE/DX = 0.0 ! ! D25 D(7,2,3,12) 177.3798 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) -178.8909 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) 0.3162 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) 1.1023 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) -179.6906 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) 0.4452 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) 179.7487 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) -178.0521 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) 1.2514 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.2549 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) 179.842 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) -179.0449 -DE/DX = 0.0 ! ! D37 D(11,4,5,10) 0.5422 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -0.2646 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) 179.8392 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) -179.8517 -DE/DX = 0.0 ! ! D41 D(10,5,6,9) 0.2522 -DE/DX = 0.0 ! ! D42 D(5,6,7,2) -0.4264 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) -179.6303 -DE/DX = 0.0 ! ! D44 D(9,6,7,2) 179.4701 -DE/DX = 0.0 ! ! D45 D(9,6,7,8) 0.2662 -DE/DX = 0.0 ! ! D46 D(1,13,14,15) 0.0 -DE/DX = 0.0 ! ! D47 D(1,13,14,37) -172.2429 -DE/DX = 0.0 ! ! D48 D(38,13,14,15) 172.2429 -DE/DX = 0.0 ! ! D49 D(38,13,14,37) 0.0 -DE/DX = 0.0 ! ! D50 D(13,14,15,16) 32.4343 -DE/DX = 0.0 ! ! D51 D(13,14,15,17) -178.8133 -DE/DX = 0.0 ! ! D52 D(13,14,15,28) -57.6508 -DE/DX = 0.0 ! ! D53 D(37,14,15,16) -155.3555 -DE/DX = 0.0 ! ! D54 D(37,14,15,17) -6.6031 -DE/DX = 0.0 ! ! D55 D(37,14,15,28) 114.5594 -DE/DX = 0.0 ! ! D56 D(14,15,17,18) 29.0068 -DE/DX = 0.0 ! ! D57 D(14,15,17,22) -150.986 -DE/DX = 0.0 ! ! D58 D(16,15,17,18) 178.5956 -DE/DX = 0.0 ! ! D59 D(16,15,17,22) -1.3972 -DE/DX = 0.0 ! ! D60 D(28,15,17,18) -88.602 -DE/DX = 0.0 ! ! D61 D(28,15,17,22) 91.4051 -DE/DX = 0.0 ! ! D62 D(14,15,28,29) -62.8096 -DE/DX = 0.0 ! ! D63 D(14,15,28,33) 49.2502 -DE/DX = 0.0 ! ! D64 D(14,15,28,36) 177.4734 -DE/DX = 0.0 ! ! D65 D(16,15,28,29) -178.7015 -DE/DX = 0.0 ! ! D66 D(16,15,28,33) -66.6416 -DE/DX = 0.0 ! ! D67 D(16,15,28,36) 61.5816 -DE/DX = 0.0 ! ! D68 D(17,15,28,29) 68.3412 -DE/DX = 0.0 ! ! D69 D(17,15,28,33) -179.5989 -DE/DX = 0.0 ! ! D70 D(17,15,28,36) -51.3757 -DE/DX = 0.0 ! ! D71 D(15,17,18,19) -178.8851 -DE/DX = 0.0 ! ! D72 D(15,17,18,27) 2.6273 -DE/DX = 0.0 ! ! D73 D(22,17,18,19) 1.1078 -DE/DX = 0.0 ! ! D74 D(22,17,18,27) -177.3798 -DE/DX = 0.0 ! ! D75 D(15,17,22,21) 178.8909 -DE/DX = 0.0 ! ! D76 D(15,17,22,23) -0.3162 -DE/DX = 0.0 ! ! D77 D(18,17,22,21) -1.1023 -DE/DX = 0.0 ! ! D78 D(18,17,22,23) 179.6906 -DE/DX = 0.0 ! ! D79 D(17,18,19,20) -0.4452 -DE/DX = 0.0 ! ! D80 D(17,18,19,26) -179.7487 -DE/DX = 0.0 ! ! D81 D(27,18,19,20) 178.0521 -DE/DX = 0.0 ! ! D82 D(27,18,19,26) -1.2514 -DE/DX = 0.0 ! ! D83 D(18,19,20,21) -0.2549 -DE/DX = 0.0 ! ! D84 D(18,19,20,25) -179.842 -DE/DX = 0.0 ! ! D85 D(26,19,20,21) 179.0449 -DE/DX = 0.0 ! ! D86 D(26,19,20,25) -0.5422 -DE/DX = 0.0 ! ! D87 D(19,20,21,22) 0.2646 -DE/DX = 0.0 ! ! D88 D(19,20,21,24) -179.8392 -DE/DX = 0.0 ! ! D89 D(25,20,21,22) 179.8517 -DE/DX = 0.0 ! ! D90 D(25,20,21,24) -0.2522 -DE/DX = 0.0 ! ! D91 D(20,21,22,17) 0.4264 -DE/DX = 0.0 ! ! D92 D(20,21,22,23) 179.6303 -DE/DX = 0.0 ! ! D93 D(24,21,22,17) -179.4701 -DE/DX = 0.0 ! ! D94 D(24,21,22,23) -0.2662 -DE/DX = 0.0 ! ! D95 D(15,28,29,30) 107.0225 -DE/DX = 0.0 ! ! D96 D(15,28,29,35) -72.7468 -DE/DX = 0.0 ! ! D97 D(33,28,29,30) -7.259 -DE/DX = 0.0 ! ! D98 D(33,28,29,35) 172.9716 -DE/DX = 0.0 ! ! D99 D(36,28,29,30) -156.3906 -DE/DX = 0.0 ! ! D100 D(36,28,29,35) 23.84 -DE/DX = 0.0 ! ! D101 D(15,28,33,1) 0.0 -DE/DX = 0.0 ! ! D102 D(15,28,33,31) -106.951 -DE/DX = 0.0 ! ! D103 D(15,28,33,34) 106.2831 -DE/DX = 0.0 ! ! D104 D(29,28,33,1) 106.951 -DE/DX = 0.0 ! ! D105 D(29,28,33,31) 0.0 -DE/DX = 0.0 ! ! D106 D(29,28,33,34) -146.7659 -DE/DX = 0.0 ! ! D107 D(36,28,33,1) -106.2831 -DE/DX = 0.0 ! ! D108 D(36,28,33,31) 146.7659 -DE/DX = 0.0 ! ! D109 D(36,28,33,34) 0.0 -DE/DX = 0.0 ! ! D110 D(28,29,30,31) 12.0246 -DE/DX = 0.0 ! ! D111 D(35,29,30,31) -168.1796 -DE/DX = 0.0 ! ! D112 D(29,30,31,32) 168.1796 -DE/DX = 0.0 ! ! D113 D(29,30,31,33) -12.0246 -DE/DX = 0.0 ! ! D114 D(30,31,33,1) -107.0225 -DE/DX = 0.0 ! ! D115 D(30,31,33,28) 7.259 -DE/DX = 0.0 ! ! D116 D(30,31,33,34) 156.3906 -DE/DX = 0.0 ! ! D117 D(32,31,33,1) 72.7468 -DE/DX = 0.0 ! ! D118 D(32,31,33,28) -172.9716 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 370 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 11:15:41 2018.