Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/530552/Gau-29684.inp" -scrdir="/scratch/webmo-13362/530552/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29685. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=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=2,25=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//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=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; 1/18=20,19=15,26=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; ------------------ C12H24O A isomer 1 ------------------ 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 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 6 B7 1 A6 2 D5 0 H 8 B8 6 A7 1 D6 0 H 8 B9 6 A8 1 D7 0 H 8 B10 6 A9 1 D8 0 H 5 B11 6 A10 1 D9 0 O 5 B12 6 A11 1 D10 0 C 13 B13 5 A12 6 D11 0 H 14 B14 13 A13 5 D12 0 H 14 B15 13 A14 5 D13 0 H 14 B16 13 A15 5 D14 0 H 4 B17 3 A16 2 D15 0 H 4 B18 3 A17 2 D16 0 H 3 B19 2 A18 1 D17 0 H 3 B20 2 A19 1 D18 0 H 2 B21 1 A20 6 D19 0 C 2 B22 1 A21 6 D20 0 C 23 B23 2 A22 1 D21 0 H 24 B24 23 A23 2 D22 0 H 24 B25 23 A24 2 D23 0 H 24 B26 23 A25 2 D24 0 C 23 B27 2 A26 1 D25 0 H 28 B28 23 A27 2 D26 0 H 28 B29 23 A28 2 D27 0 H 28 B30 23 A29 2 D28 0 C 23 B31 2 A30 1 D29 0 H 32 B32 23 A31 2 D30 0 H 32 B33 23 A32 2 D31 0 H 32 B34 23 A33 2 D32 0 H 1 B35 2 A34 3 D33 0 H 1 B36 2 A35 3 D34 0 Variables: B1 1.54356 B2 1.54333 B3 1.53846 B4 1.53685 B5 1.54341 B6 1.11949 B7 1.5378 B8 1.11223 B9 1.11363 B10 1.11418 B11 1.11979 B12 1.42566 B13 1.41708 B14 1.11486 B15 1.11532 B16 1.11305 B17 1.11427 B18 1.1166 B19 1.11449 B20 1.11432 B21 1.11531 B22 1.56106 B23 1.54749 B24 1.11272 B25 1.114 B26 1.11393 B27 1.54808 B28 1.11395 B29 1.11395 B30 1.11227 B31 1.54294 B32 1.11391 B33 1.11267 B34 1.11265 B35 1.11453 B36 1.11315 A1 108.37642 A2 112.21695 A3 110.94134 A4 113.85214 A5 107.22904 A6 111.49307 A7 112.49584 A8 111.407 A9 111.11033 A10 105.65408 A11 111.76644 A12 116.24536 A13 110.48174 A14 107.65635 A15 111.47989 A16 108.01423 A17 108.88428 A18 109.89917 A19 111.06866 A20 107.30216 A21 114.15539 A22 110.73411 A23 112.36374 A24 111.42168 A25 111.63882 A26 110.37957 A27 111.56058 A28 111.49153 A29 112.58021 A30 112.76336 A31 111.07793 A32 112.16403 A33 111.98289 A34 108.86958 A35 111.20133 D1 56.15636 D2 -56.49385 D3 -56.46019 D4 171.74199 D5 -72.74825 D6 68.87076 D7 -169.6866 D8 -51.40911 D9 61.68072 D10 174.43475 D11 -150. D12 70.67812 D13 -171.98378 D14 -53.50371 D15 65.63669 D16 -177.74943 D17 -65.31116 D18 176.32502 D19 58.09267 D20 174.75275 D21 179.78608 D22 -69.77448 D23 51.91709 D24 171.77125 D25 -62.44775 D26 -173.9915 D27 -54.15372 D28 67.30546 D29 58.59759 D30 178.03379 D31 -62.90378 D32 58.62011 D33 64.22271 D34 -178.85634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5436 estimate D2E/DX2 ! ! R2 R(1,6) 1.5434 estimate D2E/DX2 ! ! R3 R(1,36) 1.1145 estimate D2E/DX2 ! ! R4 R(1,37) 1.1131 estimate D2E/DX2 ! ! R5 R(2,3) 1.5433 estimate D2E/DX2 ! ! R6 R(2,22) 1.1153 estimate D2E/DX2 ! ! R7 R(2,23) 1.5611 estimate D2E/DX2 ! ! R8 R(3,4) 1.5385 estimate D2E/DX2 ! ! R9 R(3,20) 1.1145 estimate D2E/DX2 ! ! R10 R(3,21) 1.1143 estimate D2E/DX2 ! ! R11 R(4,5) 1.5369 estimate D2E/DX2 ! ! R12 R(4,18) 1.1143 estimate D2E/DX2 ! ! R13 R(4,19) 1.1166 estimate D2E/DX2 ! ! R14 R(5,6) 1.5439 estimate D2E/DX2 ! ! R15 R(5,12) 1.1198 estimate D2E/DX2 ! ! R16 R(5,13) 1.4257 estimate D2E/DX2 ! ! R17 R(6,7) 1.1195 estimate D2E/DX2 ! ! R18 R(6,8) 1.5378 estimate D2E/DX2 ! ! R19 R(8,9) 1.1122 estimate D2E/DX2 ! ! R20 R(8,10) 1.1136 estimate D2E/DX2 ! ! R21 R(8,11) 1.1142 estimate D2E/DX2 ! ! R22 R(13,14) 1.4171 estimate D2E/DX2 ! ! R23 R(14,15) 1.1149 estimate D2E/DX2 ! ! R24 R(14,16) 1.1153 estimate D2E/DX2 ! ! R25 R(14,17) 1.1131 estimate D2E/DX2 ! ! R26 R(23,24) 1.5475 estimate D2E/DX2 ! ! R27 R(23,28) 1.5481 estimate D2E/DX2 ! ! R28 R(23,32) 1.5429 estimate D2E/DX2 ! ! R29 R(24,25) 1.1127 estimate D2E/DX2 ! ! R30 R(24,26) 1.114 estimate D2E/DX2 ! ! R31 R(24,27) 1.1139 estimate D2E/DX2 ! ! R32 R(28,29) 1.1139 estimate D2E/DX2 ! ! R33 R(28,30) 1.1139 estimate D2E/DX2 ! ! R34 R(28,31) 1.1123 estimate D2E/DX2 ! ! R35 R(32,33) 1.1139 estimate D2E/DX2 ! ! R36 R(32,34) 1.1127 estimate D2E/DX2 ! ! R37 R(32,35) 1.1127 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.8521 estimate D2E/DX2 ! ! A2 A(2,1,36) 108.8696 estimate D2E/DX2 ! ! A3 A(2,1,37) 111.2013 estimate D2E/DX2 ! ! A4 A(6,1,36) 108.1099 estimate D2E/DX2 ! ! A5 A(6,1,37) 108.0956 estimate D2E/DX2 ! ! A6 A(36,1,37) 106.4076 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.3764 estimate D2E/DX2 ! ! A8 A(1,2,22) 107.3022 estimate D2E/DX2 ! ! A9 A(1,2,23) 114.1554 estimate D2E/DX2 ! ! A10 A(3,2,22) 106.4236 estimate D2E/DX2 ! ! A11 A(3,2,23) 114.42 estimate D2E/DX2 ! ! A12 A(22,2,23) 105.6154 estimate D2E/DX2 ! ! A13 A(2,3,4) 112.2169 estimate D2E/DX2 ! ! A14 A(2,3,20) 109.8992 estimate D2E/DX2 ! ! A15 A(2,3,21) 111.0687 estimate D2E/DX2 ! ! A16 A(4,3,20) 109.0085 estimate D2E/DX2 ! ! A17 A(4,3,21) 107.3501 estimate D2E/DX2 ! ! A18 A(20,3,21) 107.1267 estimate D2E/DX2 ! ! A19 A(3,4,5) 110.9413 estimate D2E/DX2 ! ! A20 A(3,4,18) 108.0142 estimate D2E/DX2 ! ! A21 A(3,4,19) 108.8843 estimate D2E/DX2 ! ! A22 A(5,4,18) 111.2132 estimate D2E/DX2 ! ! A23 A(5,4,19) 110.0489 estimate D2E/DX2 ! ! A24 A(18,4,19) 107.6375 estimate D2E/DX2 ! ! A25 A(4,5,6) 112.4455 estimate D2E/DX2 ! ! A26 A(4,5,12) 105.8974 estimate D2E/DX2 ! ! A27 A(4,5,13) 115.7756 estimate D2E/DX2 ! ! A28 A(6,5,12) 105.6541 estimate D2E/DX2 ! ! A29 A(6,5,13) 111.7664 estimate D2E/DX2 ! ! A30 A(12,5,13) 104.2302 estimate D2E/DX2 ! ! A31 A(1,6,5) 109.5151 estimate D2E/DX2 ! ! A32 A(1,6,7) 107.229 estimate D2E/DX2 ! ! A33 A(1,6,8) 111.4931 estimate D2E/DX2 ! ! A34 A(5,6,7) 107.5533 estimate D2E/DX2 ! ! A35 A(5,6,8) 114.7349 estimate D2E/DX2 ! ! A36 A(7,6,8) 105.9152 estimate D2E/DX2 ! ! A37 A(6,8,9) 112.4958 estimate D2E/DX2 ! ! A38 A(6,8,10) 111.407 estimate D2E/DX2 ! ! A39 A(6,8,11) 111.1103 estimate D2E/DX2 ! ! A40 A(9,8,10) 108.002 estimate D2E/DX2 ! ! A41 A(9,8,11) 107.2647 estimate D2E/DX2 ! ! A42 A(10,8,11) 106.2603 estimate D2E/DX2 ! ! A43 A(5,13,14) 116.2454 estimate D2E/DX2 ! ! A44 A(13,14,15) 110.4817 estimate D2E/DX2 ! ! A45 A(13,14,16) 107.6564 estimate D2E/DX2 ! ! A46 A(13,14,17) 111.4799 estimate D2E/DX2 ! ! A47 A(15,14,16) 107.6868 estimate D2E/DX2 ! ! A48 A(15,14,17) 111.1999 estimate D2E/DX2 ! ! A49 A(16,14,17) 108.1658 estimate D2E/DX2 ! ! A50 A(2,23,24) 110.7341 estimate D2E/DX2 ! ! A51 A(2,23,28) 110.3796 estimate D2E/DX2 ! ! A52 A(2,23,32) 112.7634 estimate D2E/DX2 ! ! A53 A(24,23,28) 106.5668 estimate D2E/DX2 ! ! A54 A(24,23,32) 108.0356 estimate D2E/DX2 ! ! A55 A(28,23,32) 108.1218 estimate D2E/DX2 ! ! A56 A(23,24,25) 112.3637 estimate D2E/DX2 ! ! A57 A(23,24,26) 111.4217 estimate D2E/DX2 ! ! A58 A(23,24,27) 111.6388 estimate D2E/DX2 ! ! A59 A(25,24,26) 108.2586 estimate D2E/DX2 ! ! A60 A(25,24,27) 105.6205 estimate D2E/DX2 ! ! A61 A(26,24,27) 107.2216 estimate D2E/DX2 ! ! A62 A(23,28,29) 111.5606 estimate D2E/DX2 ! ! A63 A(23,28,30) 111.4915 estimate D2E/DX2 ! ! A64 A(23,28,31) 112.5802 estimate D2E/DX2 ! ! A65 A(29,28,30) 107.2131 estimate D2E/DX2 ! ! A66 A(29,28,31) 105.7428 estimate D2E/DX2 ! ! A67 A(30,28,31) 107.921 estimate D2E/DX2 ! ! A68 A(23,32,33) 111.0779 estimate D2E/DX2 ! ! A69 A(23,32,34) 112.164 estimate D2E/DX2 ! ! A70 A(23,32,35) 111.9829 estimate D2E/DX2 ! ! A71 A(33,32,34) 106.5046 estimate D2E/DX2 ! ! A72 A(33,32,35) 106.8767 estimate D2E/DX2 ! ! A73 A(34,32,35) 107.9264 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.4602 estimate D2E/DX2 ! ! D2 D(6,1,2,22) 58.0927 estimate D2E/DX2 ! ! D3 D(6,1,2,23) 174.7528 estimate D2E/DX2 ! ! D4 D(36,1,2,3) 64.2227 estimate D2E/DX2 ! ! D5 D(36,1,2,22) 178.7756 estimate D2E/DX2 ! ! D6 D(36,1,2,23) -64.5643 estimate D2E/DX2 ! ! D7 D(37,1,2,3) -178.8563 estimate D2E/DX2 ! ! D8 D(37,1,2,22) -64.3035 estimate D2E/DX2 ! ! D9 D(37,1,2,23) 52.3566 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.3242 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 171.742 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -72.7482 estimate D2E/DX2 ! ! D13 D(36,1,6,5) -65.7833 estimate D2E/DX2 ! ! D14 D(36,1,6,7) 50.6345 estimate D2E/DX2 ! ! D15 D(36,1,6,8) 166.1443 estimate D2E/DX2 ! ! D16 D(37,1,6,5) 179.4125 estimate D2E/DX2 ! ! D17 D(37,1,6,7) -64.1698 estimate D2E/DX2 ! ! D18 D(37,1,6,8) 51.34 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.1564 estimate D2E/DX2 ! ! D20 D(1,2,3,20) -65.3112 estimate D2E/DX2 ! ! D21 D(1,2,3,21) 176.325 estimate D2E/DX2 ! ! D22 D(22,2,3,4) -58.9717 estimate D2E/DX2 ! ! D23 D(22,2,3,20) 179.5607 estimate D2E/DX2 ! ! D24 D(22,2,3,21) 61.1969 estimate D2E/DX2 ! ! D25 D(23,2,3,4) -175.2056 estimate D2E/DX2 ! ! D26 D(23,2,3,20) 63.3269 estimate D2E/DX2 ! ! D27 D(23,2,3,21) -55.0369 estimate D2E/DX2 ! ! D28 D(1,2,23,24) 179.7861 estimate D2E/DX2 ! ! D29 D(1,2,23,28) -62.4477 estimate D2E/DX2 ! ! D30 D(1,2,23,32) 58.5976 estimate D2E/DX2 ! ! D31 D(3,2,23,24) 54.1181 estimate D2E/DX2 ! ! D32 D(3,2,23,28) 171.8842 estimate D2E/DX2 ! ! D33 D(3,2,23,32) -67.0704 estimate D2E/DX2 ! ! D34 D(22,2,23,24) -62.5819 estimate D2E/DX2 ! ! D35 D(22,2,23,28) 55.1843 estimate D2E/DX2 ! ! D36 D(22,2,23,32) 176.2296 estimate D2E/DX2 ! ! D37 D(2,3,4,5) -56.4938 estimate D2E/DX2 ! ! D38 D(2,3,4,18) 65.6367 estimate D2E/DX2 ! ! D39 D(2,3,4,19) -177.7494 estimate D2E/DX2 ! ! D40 D(20,3,4,5) 65.4826 estimate D2E/DX2 ! ! D41 D(20,3,4,18) -172.3869 estimate D2E/DX2 ! ! D42 D(20,3,4,19) -55.773 estimate D2E/DX2 ! ! D43 D(21,3,4,5) -178.7992 estimate D2E/DX2 ! ! D44 D(21,3,4,18) -56.6687 estimate D2E/DX2 ! ! D45 D(21,3,4,19) 59.9452 estimate D2E/DX2 ! ! D46 D(3,4,5,6) 54.7856 estimate D2E/DX2 ! ! D47 D(3,4,5,12) -60.1254 estimate D2E/DX2 ! ! D48 D(3,4,5,13) -175.0463 estimate D2E/DX2 ! ! D49 D(18,4,5,6) -65.4615 estimate D2E/DX2 ! ! D50 D(18,4,5,12) 179.6275 estimate D2E/DX2 ! ! D51 D(18,4,5,13) 64.7067 estimate D2E/DX2 ! ! D52 D(19,4,5,6) 175.3536 estimate D2E/DX2 ! ! D53 D(19,4,5,12) 60.4426 estimate D2E/DX2 ! ! D54 D(19,4,5,13) -54.4782 estimate D2E/DX2 ! ! D55 D(4,5,6,1) -53.3778 estimate D2E/DX2 ! ! D56 D(4,5,6,7) -169.5902 estimate D2E/DX2 ! ! D57 D(4,5,6,8) 72.8687 estimate D2E/DX2 ! ! D58 D(12,5,6,1) 61.6807 estimate D2E/DX2 ! ! D59 D(12,5,6,7) -54.5317 estimate D2E/DX2 ! ! D60 D(12,5,6,8) -172.0728 estimate D2E/DX2 ! ! D61 D(13,5,6,1) 174.4347 estimate D2E/DX2 ! ! D62 D(13,5,6,7) 58.2223 estimate D2E/DX2 ! ! D63 D(13,5,6,8) -59.3188 estimate D2E/DX2 ! ! D64 D(4,5,13,14) 79.5069 estimate D2E/DX2 ! ! D65 D(6,5,13,14) -150.0 estimate D2E/DX2 ! ! D66 D(12,5,13,14) -36.3592 estimate D2E/DX2 ! ! D67 D(1,6,8,9) 68.8708 estimate D2E/DX2 ! ! D68 D(1,6,8,10) -169.6866 estimate D2E/DX2 ! ! D69 D(1,6,8,11) -51.4091 estimate D2E/DX2 ! ! D70 D(5,6,8,9) -56.3475 estimate D2E/DX2 ! ! D71 D(5,6,8,10) 65.0951 estimate D2E/DX2 ! ! D72 D(5,6,8,11) -176.6274 estimate D2E/DX2 ! ! D73 D(7,6,8,9) -174.8147 estimate D2E/DX2 ! ! D74 D(7,6,8,10) -53.3721 estimate D2E/DX2 ! ! D75 D(7,6,8,11) 64.9054 estimate D2E/DX2 ! ! D76 D(5,13,14,15) 70.6781 estimate D2E/DX2 ! ! D77 D(5,13,14,16) -171.9838 estimate D2E/DX2 ! ! D78 D(5,13,14,17) -53.5037 estimate D2E/DX2 ! ! D79 D(2,23,24,25) -69.7745 estimate D2E/DX2 ! ! D80 D(2,23,24,26) 51.9171 estimate D2E/DX2 ! ! D81 D(2,23,24,27) 171.7712 estimate D2E/DX2 ! ! D82 D(28,23,24,25) 170.1532 estimate D2E/DX2 ! ! D83 D(28,23,24,26) -68.1552 estimate D2E/DX2 ! ! D84 D(28,23,24,27) 51.699 estimate D2E/DX2 ! ! D85 D(32,23,24,25) 54.1679 estimate D2E/DX2 ! ! D86 D(32,23,24,26) 175.8595 estimate D2E/DX2 ! ! D87 D(32,23,24,27) -64.2864 estimate D2E/DX2 ! ! D88 D(2,23,28,29) -173.9915 estimate D2E/DX2 ! ! D89 D(2,23,28,30) -54.1537 estimate D2E/DX2 ! ! D90 D(2,23,28,31) 67.3055 estimate D2E/DX2 ! ! D91 D(24,23,28,29) -53.6906 estimate D2E/DX2 ! ! D92 D(24,23,28,30) 66.1471 estimate D2E/DX2 ! ! D93 D(24,23,28,31) -172.3937 estimate D2E/DX2 ! ! D94 D(32,23,28,29) 62.2369 estimate D2E/DX2 ! ! D95 D(32,23,28,30) -177.9253 estimate D2E/DX2 ! ! D96 D(32,23,28,31) -56.4662 estimate D2E/DX2 ! ! D97 D(2,23,32,33) 178.0338 estimate D2E/DX2 ! ! D98 D(2,23,32,34) -62.9038 estimate D2E/DX2 ! ! D99 D(2,23,32,35) 58.6201 estimate D2E/DX2 ! ! D100 D(24,23,32,33) 55.3227 estimate D2E/DX2 ! ! D101 D(24,23,32,34) 174.3851 estimate D2E/DX2 ! ! D102 D(24,23,32,35) -64.091 estimate D2E/DX2 ! ! D103 D(28,23,32,33) -59.6433 estimate D2E/DX2 ! ! D104 D(28,23,32,34) 59.4191 estimate D2E/DX2 ! ! D105 D(28,23,32,35) -179.057 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 222 maximum allowed number of steps= 222. 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 1.543557 3 6 0 1.464630 0.000000 2.030105 4 6 0 2.266744 1.182921 1.460743 5 6 0 2.222994 1.187557 -0.075482 6 6 0 0.779927 1.176565 -0.624121 7 1 0 0.839072 0.987825 -1.726003 8 6 0 0.020481 2.504117 -0.463851 9 1 0 -0.021430 2.845400 0.593895 10 1 0 0.486601 3.314637 -1.068792 11 1 0 -1.030053 2.411377 -0.823260 12 1 0 2.676344 0.215819 -0.398179 13 8 0 3.024384 2.177824 -0.715513 14 6 0 4.408501 1.892426 -0.819880 15 1 0 4.583800 1.075589 -1.558093 16 1 0 4.915069 2.809431 -1.202527 17 1 0 4.848597 1.640727 0.171005 18 1 0 1.838636 2.122747 1.879122 19 1 0 3.323415 1.106157 1.813370 20 1 0 1.962613 -0.952153 1.734298 21 1 0 1.517645 0.066650 3.141168 22 1 0 -0.442476 0.968556 1.875262 23 6 0 -0.892263 -1.110265 2.182361 24 6 0 -0.830204 -1.041669 3.727084 25 1 0 0.161318 -1.352401 4.125181 26 1 0 -1.048733 -0.014153 4.097828 27 1 0 -1.570956 -1.726961 4.198777 28 6 0 -2.375354 -0.901837 1.790488 29 1 0 -3.043522 -1.617880 2.321249 30 1 0 -2.724229 0.125048 2.044798 31 1 0 -2.557639 -1.066377 0.705665 32 6 0 -0.476955 -2.532045 1.750250 33 1 0 -1.108052 -3.302679 2.248885 34 1 0 -0.593313 -2.688644 0.654813 35 1 0 0.579324 -2.756883 2.018051 36 1 0 0.458631 -0.949684 -0.360455 37 1 0 -1.037599 0.020714 -0.402566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543557 0.000000 3 C 2.503291 1.543330 0.000000 4 C 2.944690 2.558180 1.538461 0.000000 5 C 2.521446 2.995544 2.533556 1.536854 0.000000 6 C 1.543411 2.586778 2.982958 2.560727 1.543881 7 H 2.158455 3.517082 3.933887 3.497378 2.163181 8 C 2.546798 3.209472 3.817851 3.239648 2.595231 9 H 2.906797 2.999769 3.516727 2.958209 2.869485 10 H 3.516520 4.248290 4.641823 3.756550 2.919965 11 H 2.748364 3.532361 4.492201 4.194597 3.555168 12 H 2.714395 3.313568 2.722388 2.135099 1.119792 13 O 3.794967 4.358120 3.835905 2.509968 1.425656 14 C 4.867069 5.348083 4.513321 3.208077 2.414002 15 H 4.959412 5.638116 4.874555 3.807051 2.789996 16 H 5.787649 6.292201 5.499850 4.092942 3.338859 17 H 5.121535 5.299507 4.195173 2.922153 2.675801 18 H 3.379014 2.828293 2.160725 1.114267 2.200633 19 H 3.944234 3.513042 2.173854 1.116598 2.187535 20 H 2.786797 2.189710 1.114489 2.173905 2.814508 21 H 3.489215 2.204551 1.114322 2.151985 3.478618 22 H 2.156500 1.115309 2.144558 2.749118 3.310301 23 C 2.606055 1.561055 2.609754 3.969730 4.481369 24 C 3.957962 2.557753 3.038268 4.435785 5.361993 25 H 4.344206 2.918868 2.813708 4.237913 5.324233 26 H 4.229922 2.761221 3.254639 4.402226 5.437355 27 H 4.804168 3.535603 4.110999 5.540053 6.415432 28 C 3.108289 2.552761 3.951733 5.099413 5.384442 29 H 4.155570 3.533464 4.798514 6.064972 6.430474 30 H 3.408557 2.772779 4.190751 5.135175 5.486304 31 H 2.859482 2.894950 4.366915 5.376258 5.342739 32 C 3.114822 2.584852 3.203017 4.627382 4.945550 33 H 4.146439 3.554287 4.192165 5.668423 6.054814 34 H 2.830125 2.893215 3.654499 4.880416 4.846633 35 H 3.465335 2.856775 2.895568 4.322040 4.758481 36 H 1.114526 2.176581 2.762012 3.336770 2.786034 37 H 1.113148 2.205546 3.489909 3.967533 3.478501 6 7 8 9 10 6 C 0.000000 7 H 1.119493 0.000000 8 C 1.537804 2.135945 0.000000 9 H 2.216021 3.094022 1.112231 0.000000 10 H 2.203435 2.443403 1.113626 1.800780 0.000000 11 H 2.200101 2.516956 1.114180 1.792771 1.782247 12 H 2.137867 2.394718 3.506313 3.895753 3.853228 13 O 2.459362 2.685661 3.032035 3.381892 2.803123 14 C 3.703690 3.792121 4.444732 4.746704 4.179227 15 H 3.918156 3.749518 4.905297 5.382511 4.694656 16 H 4.483325 4.495112 4.959421 5.253328 4.459199 17 H 4.171540 4.483438 4.945624 5.034604 4.833848 18 H 2.877908 3.909489 2.990093 2.373580 3.455257 19 H 3.523584 4.325866 4.248458 3.962331 4.607792 20 H 3.390033 4.123050 4.533160 4.433774 5.314266 21 H 3.994188 4.999838 4.602055 4.071707 5.416293 22 H 2.790064 3.822545 2.836147 2.311217 3.877465 23 C 3.987751 4.761808 4.571575 4.350731 5.661362 24 C 5.142574 6.053221 5.555196 5.057696 6.611490 25 H 5.416107 6.338167 5.995980 5.488615 6.990308 26 H 5.201790 6.203610 5.319194 4.637881 6.334987 27 H 6.100612 6.948476 6.494213 6.025171 7.576182 28 C 4.483959 5.125336 4.735250 4.584166 5.843366 29 H 5.576997 6.184213 5.842582 5.660182 6.948660 30 H 4.528568 5.259319 4.414377 4.100068 5.493391 31 H 4.235383 4.655148 4.556632 4.663351 5.622222 32 C 4.579430 5.119155 5.523823 5.519200 6.561946 33 H 5.646438 6.164370 6.507796 6.458995 7.572237 34 H 4.296661 4.608301 5.347235 5.563847 6.338486 35 H 4.742713 5.301721 5.843823 5.811600 6.811795 36 H 2.166491 2.400708 3.483017 3.942575 4.322841 37 H 2.165289 2.491723 2.700107 3.162971 3.690118 11 12 13 14 15 11 H 0.000000 12 H 4.328804 0.000000 13 O 4.062588 2.017745 0.000000 14 C 5.463258 2.447286 1.417082 0.000000 15 H 5.817186 2.392278 2.087257 1.114860 0.000000 16 H 5.970491 3.519331 2.052024 1.115316 1.800660 17 H 6.011738 2.659514 2.098127 1.113054 1.838282 18 H 3.951652 3.086135 2.853272 3.733880 4.521826 19 H 5.254340 2.470294 2.762813 2.954595 3.599482 20 H 5.177884 2.533975 4.114083 4.538482 4.671423 21 H 5.263573 3.727172 4.647720 5.232629 5.701081 22 H 3.115927 3.932199 4.493725 5.625771 6.087925 23 C 4.631923 4.599200 5.877868 6.791738 6.982566 24 C 5.715689 5.558323 6.705195 7.531787 7.856673 25 H 6.330281 5.407907 6.640177 7.281558 7.599545 26 H 5.486407 5.843216 6.675575 7.589486 8.056204 27 H 6.529876 6.553317 7.779122 8.604696 8.881265 28 C 4.429323 5.617746 6.702352 7.787336 7.972015 29 H 5.493351 6.593528 7.774881 8.815985 8.971071 30 H 4.040209 5.928117 6.699236 7.887068 8.203148 31 H 4.094619 5.500643 6.610867 7.720680 7.791840 32 C 5.600562 4.702106 6.365707 7.074545 7.040696 33 H 6.488035 5.805896 7.476670 8.175499 8.127699 34 H 5.327818 4.498372 6.216754 6.941114 6.772658 35 H 6.113432 4.367221 6.148335 6.658267 6.596398 36 H 3.705009 2.505608 4.060845 4.887753 4.749009 37 H 2.427408 3.719066 4.609855 5.773860 5.835077 16 17 18 19 20 16 H 0.000000 17 H 1.804683 0.000000 18 H 4.408235 3.494263 0.000000 19 H 3.811842 2.304194 1.800651 0.000000 20 H 5.611724 4.182799 3.080804 2.468739 0.000000 21 H 6.158980 4.732318 2.433790 2.470714 1.793108 22 H 6.447085 5.599264 2.556491 3.768912 3.081144 23 C 7.781170 6.676151 4.242892 4.777094 2.894146 24 C 8.493539 7.217321 4.533343 5.052525 3.432060 25 H 8.264591 6.823848 4.464844 4.624698 3.020130 26 H 8.463648 7.275787 4.222073 5.058609 3.941361 27 H 9.582352 8.293065 5.641487 6.137719 4.377225 28 C 8.711023 7.827696 5.187839 6.042228 4.338623 29 H 9.765105 8.804977 6.166299 6.943789 5.084201 30 H 8.724100 7.947080 4.983773 6.131079 4.819052 31 H 8.631596 7.903582 5.556505 6.366608 4.637220 32 C 8.143966 6.947485 5.200544 5.261493 2.906511 33 H 9.249223 8.014769 6.185058 6.266212 3.901123 34 H 8.001301 6.970789 5.528362 5.575260 3.273141 35 H 7.755944 6.401347 5.041424 4.742890 2.291518 36 H 5.890660 5.124888 4.044744 4.142340 2.578751 37 H 6.622019 6.131943 4.230528 5.010688 3.809715 21 22 23 24 25 21 H 0.000000 22 H 2.501604 0.000000 23 C 2.848174 2.148980 0.000000 24 C 2.661590 2.760540 1.547490 0.000000 25 H 2.195816 3.288395 2.223333 1.112722 0.000000 26 H 2.740078 2.504609 2.212456 1.114000 1.804405 27 H 3.724920 3.733363 2.215146 1.113927 1.773833 28 C 4.232935 2.691017 1.548084 2.481420 3.476852 29 H 4.930938 3.695132 2.214696 2.684617 3.687228 30 H 4.381658 2.438574 2.213825 2.789023 3.851912 31 H 4.880917 3.159560 2.226214 3.480461 4.378084 32 C 3.558973 3.503002 1.542938 2.500775 2.727498 33 H 4.363809 4.338898 2.204012 2.715592 2.989209 34 H 4.269630 3.858414 2.216766 3.493922 3.794531 35 H 3.180278 3.865664 2.214479 2.801699 2.566572 36 H 3.796815 3.080595 2.883854 4.286902 4.513480 37 H 4.369145 2.537928 2.825258 4.269154 4.880915 26 27 28 29 30 26 H 0.000000 27 H 1.793493 0.000000 28 C 2.805659 2.669783 0.000000 29 H 3.115663 2.388611 1.113945 0.000000 30 H 2.653601 3.065877 1.113949 1.793369 0.000000 31 H 3.858852 3.689410 1.112269 1.774922 1.800145 32 C 3.489675 2.800050 2.502621 2.783703 3.492441 33 H 3.773131 2.549362 2.753220 2.567066 3.795128 34 H 4.383453 3.800040 2.767328 3.150725 3.793379 35 H 3.807704 3.231100 3.496155 3.809760 4.384028 36 H 4.798297 5.050740 3.558133 4.461289 4.131693 37 H 4.500543 4.950878 2.729501 3.758708 2.974088 31 32 33 34 35 31 H 0.000000 32 C 2.751106 0.000000 33 H 3.079590 1.113911 0.000000 34 H 2.548119 1.112675 1.784114 0.000000 35 H 3.797460 1.112652 1.788412 1.799487 0.000000 36 H 3.201267 2.798975 3.847042 2.271857 2.989620 37 H 2.172663 3.386077 4.252070 2.942118 4.023539 36 37 36 H 0.000000 37 H 1.783858 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.248581 0.924276 0.762598 2 6 0 0.992789 0.028845 -0.250777 3 6 0 0.213693 -1.295718 -0.393635 4 6 0 -1.251374 -1.067516 -0.803957 5 6 0 -1.964258 -0.143367 0.195876 6 6 0 -1.224117 1.197515 0.390284 7 1 0 -1.694929 1.719846 1.261358 8 6 0 -1.334323 2.171057 -0.795006 9 1 0 -0.978657 1.722511 -1.748612 10 1 0 -2.383965 2.511445 -0.945182 11 1 0 -0.730711 3.090424 -0.616639 12 1 0 -1.911639 -0.663854 1.185956 13 8 0 -3.359411 0.050005 -0.024685 14 6 0 -4.214385 -0.987556 0.423207 15 1 0 -4.252866 -1.007743 1.537220 16 1 0 -5.242044 -0.762713 0.052678 17 1 0 -3.906035 -1.975312 0.013148 18 1 0 -1.258190 -0.633144 -1.830050 19 1 0 -1.771455 -2.054483 -0.850917 20 1 0 0.237865 -1.855808 0.569588 21 1 0 0.676885 -1.951573 -1.166305 22 1 0 0.938696 0.535108 -1.243090 23 6 0 2.514702 -0.146695 0.048988 24 6 0 3.179674 -1.059785 -1.008748 25 1 0 2.852283 -2.119477 -0.919197 26 1 0 2.957738 -0.712180 -2.043596 27 1 0 4.287880 -1.077809 -0.897447 28 6 0 3.240265 1.218675 -0.027733 29 1 0 4.343232 1.102546 0.076436 30 1 0 3.052743 1.726338 -1.001384 31 1 0 2.931774 1.912515 0.785016 32 6 0 2.782638 -0.754970 1.441421 33 1 0 3.873783 -0.900477 1.611800 34 1 0 2.419136 -0.098744 2.263174 35 1 0 2.301470 -1.751125 1.560362 36 1 0 0.267495 0.430673 1.761681 37 1 0 0.761491 1.904430 0.886378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5056730 0.4165507 0.3776443 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 897.6645440428 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+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. NBasis= 243 RedAO= T EigKep= 2.61D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -546.948707011 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0109 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13614 -10.22810 -10.22798 -10.19625 -10.18505 Alpha occ. eigenvalues -- -10.18451 -10.18075 -10.17988 -10.17772 -10.17394 Alpha occ. eigenvalues -- -10.17387 -10.17356 -10.17010 -1.01737 -0.83761 Alpha occ. eigenvalues -- -0.79914 -0.75153 -0.72484 -0.68211 -0.67518 Alpha occ. eigenvalues -- -0.67273 -0.65461 -0.59620 -0.59233 -0.53540 Alpha occ. eigenvalues -- -0.52288 -0.48535 -0.47076 -0.45417 -0.44931 Alpha occ. eigenvalues -- -0.43057 -0.42895 -0.42676 -0.42003 -0.41175 Alpha occ. eigenvalues -- -0.39636 -0.38588 -0.37873 -0.37147 -0.36336 Alpha occ. eigenvalues -- -0.35922 -0.35250 -0.34390 -0.33906 -0.32926 Alpha occ. eigenvalues -- -0.32464 -0.32138 -0.30239 -0.29533 -0.29237 Alpha occ. eigenvalues -- -0.28279 -0.24085 Alpha virt. eigenvalues -- 0.07204 0.07997 0.09578 0.11085 0.11776 Alpha virt. eigenvalues -- 0.12262 0.12844 0.13107 0.14067 0.14475 Alpha virt. eigenvalues -- 0.15122 0.15626 0.16307 0.16617 0.17454 Alpha virt. eigenvalues -- 0.17532 0.18051 0.18905 0.19035 0.19882 Alpha virt. eigenvalues -- 0.20367 0.20836 0.22068 0.22512 0.22653 Alpha virt. eigenvalues -- 0.23266 0.24402 0.24549 0.25392 0.25858 Alpha virt. eigenvalues -- 0.26486 0.28889 0.29324 0.30063 0.30262 Alpha virt. eigenvalues -- 0.31825 0.33427 0.49446 0.50706 0.50900 Alpha virt. eigenvalues -- 0.52235 0.52644 0.53371 0.54018 0.55412 Alpha virt. eigenvalues -- 0.56501 0.57472 0.59009 0.60432 0.61122 Alpha virt. eigenvalues -- 0.62302 0.64225 0.66050 0.66634 0.68129 Alpha virt. eigenvalues -- 0.69319 0.70673 0.70855 0.71959 0.72578 Alpha virt. eigenvalues -- 0.74370 0.74892 0.77265 0.80131 0.80684 Alpha virt. eigenvalues -- 0.82836 0.84014 0.84339 0.85044 0.85514 Alpha virt. eigenvalues -- 0.86392 0.86964 0.87906 0.88494 0.88611 Alpha virt. eigenvalues -- 0.89554 0.90078 0.91646 0.92097 0.92488 Alpha virt. eigenvalues -- 0.93325 0.93391 0.93903 0.95041 0.95657 Alpha virt. eigenvalues -- 0.96618 0.97010 0.97778 0.98368 0.98968 Alpha virt. eigenvalues -- 1.00912 1.01920 1.02387 1.03190 1.04955 Alpha virt. eigenvalues -- 1.08005 1.09804 1.12895 1.19328 1.20337 Alpha virt. eigenvalues -- 1.24850 1.29981 1.31732 1.34634 1.37650 Alpha virt. eigenvalues -- 1.39501 1.43316 1.46100 1.49157 1.49991 Alpha virt. eigenvalues -- 1.51358 1.57471 1.58204 1.61800 1.65346 Alpha virt. eigenvalues -- 1.66501 1.67590 1.70788 1.72524 1.74179 Alpha virt. eigenvalues -- 1.77481 1.79665 1.81677 1.83297 1.83968 Alpha virt. eigenvalues -- 1.86488 1.87859 1.88411 1.90785 1.92396 Alpha virt. eigenvalues -- 1.93307 1.96251 1.98247 1.98853 2.02351 Alpha virt. eigenvalues -- 2.04152 2.04903 2.06273 2.07702 2.08117 Alpha virt. eigenvalues -- 2.08732 2.09930 2.11994 2.13790 2.14270 Alpha virt. eigenvalues -- 2.16059 2.16650 2.18337 2.20043 2.24579 Alpha virt. eigenvalues -- 2.24763 2.25081 2.26488 2.27330 2.28686 Alpha virt. eigenvalues -- 2.30485 2.32877 2.35277 2.37021 2.38730 Alpha virt. eigenvalues -- 2.41239 2.44776 2.48350 2.52372 2.53438 Alpha 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0.003081 33 H -0.000123 0.364735 0.588151 -0.031165 -0.030632 -0.000053 34 H 0.004043 0.364322 -0.031165 0.581174 -0.030160 0.002889 35 H -0.000016 0.363453 -0.030632 -0.030160 0.583069 0.000216 36 H 0.000218 0.003081 -0.000053 0.002889 0.000216 0.618935 37 H 0.003917 -0.000631 -0.000037 0.000383 0.000054 -0.035132 37 1 C 0.360103 2 C -0.033947 3 C 0.005418 4 C -0.000186 5 C 0.004446 6 C -0.030953 7 H -0.002900 8 C -0.006684 9 H -0.000180 10 H -0.000012 11 H 0.005849 12 H -0.000059 13 O -0.000046 14 C 0.000003 15 H 0.000000 16 H -0.000000 17 H -0.000000 18 H -0.000029 19 H 0.000013 20 H -0.000044 21 H -0.000171 22 H -0.003733 23 C -0.005399 24 C 0.000063 25 H -0.000001 26 H -0.000007 27 H -0.000003 28 C 0.002649 29 H -0.000113 30 H 0.000349 31 H 0.003917 32 C -0.000631 33 H -0.000037 34 H 0.000383 35 H 0.000054 36 H -0.035132 37 H 0.604936 Mulliken charges: 1 1 C -0.285659 2 C -0.066776 3 C -0.279572 4 C -0.285497 5 C 0.182052 6 C -0.089925 7 H 0.123369 8 C -0.450582 9 H 0.139243 10 H 0.157787 11 H 0.133990 12 H 0.091281 13 O -0.490861 14 C -0.192953 15 H 0.129508 16 H 0.154038 17 H 0.130790 18 H 0.136862 19 H 0.128449 20 H 0.126495 21 H 0.134535 22 H 0.114215 23 C 0.117068 24 C -0.449103 25 H 0.139797 26 H 0.134021 27 H 0.135313 28 C -0.448224 29 H 0.135323 30 H 0.134858 31 H 0.139441 32 C -0.452917 33 H 0.135895 34 H 0.140465 35 H 0.138300 36 H 0.126890 37 H 0.132084 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026684 2 C 0.047440 3 C -0.018543 4 C -0.020186 5 C 0.273333 6 C 0.033443 8 C -0.019562 13 O -0.490861 14 C 0.221382 23 C 0.117068 24 C -0.039973 28 C -0.038601 32 C -0.038256 Electronic spatial extent (au): = 3262.6672 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4416 Y= -0.9343 Z= 0.4617 Tot= 1.1319 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.2714 YY= -84.1639 ZZ= -84.9603 XY= 4.0469 XZ= -1.9471 YZ= 0.1284 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4728 YY= 0.6346 ZZ= -0.1618 XY= 4.0469 XZ= -1.9471 YZ= 0.1284 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.9339 YYY= -0.8938 ZZZ= -0.8043 XYY= -10.0223 XXY= -16.6740 XXZ= 8.1186 XZZ= -6.8559 YZZ= 0.9493 YYZ= 0.9540 XYZ= 0.5383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3044.2152 YYYY= -803.1820 ZZZZ= -438.8534 XXXY= 62.4244 XXXZ= -18.0181 YYYX= 2.0654 YYYZ= 4.9277 ZZZX= -6.5420 ZZZY= 1.3348 XXYY= -663.0789 XXZZ= -611.9905 YYZZ= -210.9210 XXYZ= -3.9287 YYXZ= 1.2709 ZZXY= 4.1881 N-N= 8.976645440428D+02 E-N=-3.062035898781D+03 KE= 5.410734983609D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003821417 -0.009720265 -0.006802061 2 6 -0.001632991 0.008564589 0.002326172 3 6 0.005482113 -0.005409979 0.009410293 4 6 0.004613728 0.009318303 0.005535841 5 6 0.014069094 -0.023993583 -0.009614953 6 6 -0.002020370 0.005577235 -0.013531966 7 1 0.001776405 0.001070971 0.012252952 8 6 -0.003131353 0.014101217 -0.000207813 9 1 0.000273044 -0.002087405 -0.010384070 10 1 -0.002130140 -0.008560642 0.008252290 11 1 0.009986956 -0.001371115 0.003962811 12 1 -0.007043807 0.002231401 0.004682377 13 8 -0.007080949 0.015068238 0.003039127 14 6 0.000702021 0.003179859 -0.000804662 15 1 0.001142463 0.003097469 0.008937436 16 1 -0.007868139 -0.009711110 0.004942220 17 1 -0.000692754 -0.000829812 -0.009705186 18 1 0.006758552 -0.006016270 -0.005865497 19 1 -0.011208097 0.003233876 -0.003770742 20 1 -0.004336112 0.007355607 0.003259993 21 1 -0.001132560 -0.003013799 -0.011596257 22 1 0.002614704 -0.007446796 -0.001792452 23 6 -0.008167424 -0.007505007 0.004990221 24 6 0.003323301 0.000338810 0.012239915 25 1 -0.008643865 0.004919624 -0.004228096 26 1 0.002676893 -0.009242661 -0.003122618 27 1 0.005503467 0.006644631 -0.007034587 28 6 -0.011282610 0.001780320 -0.005643554 29 1 0.008267741 0.006487885 -0.003293865 30 1 0.003413300 -0.009202613 -0.002612566 31 1 0.002641811 0.003111444 0.009594436 32 6 0.003872557 -0.011370181 -0.004459304 33 1 0.005367127 0.008449853 -0.003667589 34 1 0.001761357 0.001910051 0.010208775 35 1 -0.009599829 0.002080039 -0.002861448 36 1 -0.004446816 0.007488736 0.003202172 37 1 0.009992598 -0.000528919 0.004162251 ------------------------------------------------------------------- Cartesian Forces: Max 0.023993583 RMS 0.007034252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013253985 RMS 0.003972477 Search for a local minimum. Step number 1 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00266 Eigenvalues --- 0.00421 0.00450 0.00543 0.01352 0.01466 Eigenvalues --- 0.01746 0.01883 0.03185 0.03531 0.03875 Eigenvalues --- 0.04007 0.04193 0.04298 0.04416 0.04612 Eigenvalues --- 0.04722 0.04814 0.04873 0.05199 0.05202 Eigenvalues --- 0.05216 0.05219 0.05340 0.05348 0.05355 Eigenvalues --- 0.05386 0.05443 0.05471 0.05691 0.06079 Eigenvalues --- 0.06463 0.07754 0.07983 0.08195 0.08466 Eigenvalues --- 0.08673 0.09859 0.10046 0.10589 0.12760 Eigenvalues --- 0.14332 0.14382 0.14460 0.15963 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17612 Eigenvalues --- 0.18081 0.20264 0.25000 0.26545 0.26732 Eigenvalues --- 0.26993 0.27129 0.27815 0.27866 0.28202 Eigenvalues --- 0.28260 0.28463 0.28559 0.28714 0.31585 Eigenvalues --- 0.31615 0.31911 0.32044 0.32044 0.32091 Eigenvalues --- 0.32125 0.32129 0.32147 0.32152 0.32161 Eigenvalues --- 0.32180 0.32186 0.32186 0.32188 0.32189 Eigenvalues --- 0.32219 0.32269 0.32279 0.32314 0.32318 Eigenvalues --- 0.32321 0.32361 0.32365 0.41620 0.42903 RFO step: Lambda=-1.53316819D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05107279 RMS(Int)= 0.00122114 Iteration 2 RMS(Cart)= 0.00218415 RMS(Int)= 0.00052209 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00052209 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91690 0.00130 0.00000 0.00303 0.00260 2.91950 R2 2.91662 0.00158 0.00000 0.00652 0.00649 2.92312 R3 2.10615 -0.00925 0.00000 -0.02747 -0.02747 2.07868 R4 2.10355 -0.01083 0.00000 -0.03204 -0.03204 2.07151 R5 2.91647 0.00056 0.00000 0.00060 0.00014 2.91661 R6 2.10763 -0.00804 0.00000 -0.02394 -0.02394 2.08369 R7 2.94997 0.00168 0.00000 0.00593 0.00593 2.95590 R8 2.90727 0.00169 0.00000 0.00435 0.00437 2.91164 R9 2.10608 -0.00909 0.00000 -0.02699 -0.02699 2.07908 R10 2.10576 -0.01180 0.00000 -0.03503 -0.03503 2.07074 R11 2.90423 -0.00371 0.00000 -0.01090 -0.01046 2.89377 R12 2.10566 -0.00987 0.00000 -0.02931 -0.02931 2.07635 R13 2.11007 -0.01202 0.00000 -0.03594 -0.03594 2.07413 R14 2.91751 -0.00734 0.00000 -0.02335 -0.02287 2.89464 R15 2.11610 -0.00614 0.00000 -0.01853 -0.01853 2.09757 R16 2.69410 -0.00313 0.00000 -0.00725 -0.00725 2.68685 R17 2.11553 -0.01215 0.00000 -0.03665 -0.03665 2.07889 R18 2.90603 -0.00050 0.00000 -0.00166 -0.00166 2.90437 R19 2.10181 -0.01053 0.00000 -0.03105 -0.03105 2.07076 R20 2.10445 -0.01160 0.00000 -0.03438 -0.03438 2.07007 R21 2.10549 -0.01058 0.00000 -0.03140 -0.03140 2.07409 R22 2.67790 -0.00595 0.00000 -0.01338 -0.01338 2.66451 R23 2.10678 -0.00801 0.00000 -0.02382 -0.02382 2.08296 R24 2.10764 -0.01325 0.00000 -0.03947 -0.03947 2.06817 R25 2.10337 -0.00872 0.00000 -0.02580 -0.02580 2.07756 R26 2.92433 -0.00191 0.00000 -0.00650 -0.00650 2.91783 R27 2.92545 -0.00212 0.00000 -0.00723 -0.00723 2.91822 R28 2.91573 -0.00039 0.00000 -0.00131 -0.00131 2.91442 R29 2.10274 -0.01059 0.00000 -0.03129 -0.03129 2.07145 R30 2.10515 -0.01009 0.00000 -0.02993 -0.02993 2.07523 R31 2.10502 -0.01073 0.00000 -0.03181 -0.03181 2.07321 R32 2.10505 -0.01070 0.00000 -0.03173 -0.03173 2.07332 R33 2.10506 -0.01015 0.00000 -0.03010 -0.03010 2.07496 R34 2.10188 -0.01025 0.00000 -0.03024 -0.03024 2.07164 R35 2.10499 -0.01053 0.00000 -0.03122 -0.03122 2.07377 R36 2.10265 -0.01050 0.00000 -0.03103 -0.03103 2.07163 R37 2.10261 -0.01022 0.00000 -0.03020 -0.03020 2.07241 A1 1.98709 -0.00077 0.00000 -0.00121 -0.00142 1.98567 A2 1.90013 0.00018 0.00000 0.00096 0.00125 1.90138 A3 1.94083 -0.00021 0.00000 -0.00474 -0.00491 1.93592 A4 1.88687 0.00047 0.00000 0.00441 0.00434 1.89121 A5 1.88662 0.00069 0.00000 0.00346 0.00366 1.89028 A6 1.85716 -0.00030 0.00000 -0.00276 -0.00280 1.85436 A7 1.89153 0.00042 0.00000 0.00483 0.00474 1.89626 A8 1.87278 0.00016 0.00000 -0.00189 -0.00196 1.87081 A9 1.99239 -0.00049 0.00000 0.00047 0.00051 1.99290 A10 1.85744 -0.00020 0.00000 -0.00218 -0.00228 1.85516 A11 1.99701 0.00040 0.00000 0.00439 0.00451 2.00152 A12 1.84334 -0.00031 0.00000 -0.00668 -0.00667 1.83666 A13 1.95856 -0.00139 0.00000 -0.00707 -0.00733 1.95123 A14 1.91810 0.00026 0.00000 -0.00027 -0.00000 1.91810 A15 1.93851 -0.00035 0.00000 -0.00414 -0.00425 1.93426 A16 1.90256 0.00048 0.00000 0.00171 0.00169 1.90424 A17 1.87361 0.00196 0.00000 0.01984 0.02002 1.89363 A18 1.86971 -0.00091 0.00000 -0.00980 -0.00989 1.85982 A19 1.93629 -0.00170 0.00000 -0.00157 -0.00078 1.93551 A20 1.88520 0.00324 0.00000 0.02542 0.02519 1.91040 A21 1.90039 0.00129 0.00000 0.01495 0.01469 1.91508 A22 1.94104 -0.00182 0.00000 -0.01756 -0.01764 1.92340 A23 1.92072 0.00046 0.00000 -0.00402 -0.00452 1.91619 A24 1.87863 -0.00136 0.00000 -0.01654 -0.01679 1.86184 A25 1.96254 0.00355 0.00000 -0.00895 -0.01104 1.95151 A26 1.84826 -0.00068 0.00000 0.02175 0.02203 1.87029 A27 2.02067 -0.00302 0.00000 -0.04499 -0.04884 1.97182 A28 1.84401 0.00019 0.00000 0.01966 0.02033 1.86434 A29 1.95069 -0.00581 0.00000 -0.05878 -0.06229 1.88840 A30 1.81916 0.00674 0.00000 0.09342 0.09523 1.91439 A31 1.91140 -0.00170 0.00000 -0.00912 -0.00845 1.90295 A32 1.87150 -0.00025 0.00000 0.00820 0.00765 1.87915 A33 1.94592 0.00488 0.00000 0.02969 0.02920 1.97512 A34 1.87716 0.00041 0.00000 -0.01577 -0.01599 1.86117 A35 2.00250 -0.00375 0.00000 -0.02553 -0.02537 1.97713 A36 1.84857 0.00054 0.00000 0.01375 0.01329 1.86186 A37 1.96342 0.00198 0.00000 0.00846 0.00847 1.97189 A38 1.94442 -0.00175 0.00000 -0.01010 -0.01010 1.93432 A39 1.93924 -0.00252 0.00000 -0.01146 -0.01144 1.92780 A40 1.88499 -0.00089 0.00000 -0.01037 -0.01036 1.87463 A41 1.87212 0.00033 0.00000 0.00201 0.00203 1.87415 A42 1.85459 0.00301 0.00000 0.02266 0.02265 1.87725 A43 2.02886 -0.01027 0.00000 -0.03869 -0.03869 1.99017 A44 1.92827 0.00334 0.00000 0.01848 0.01850 1.94677 A45 1.87896 -0.00364 0.00000 -0.01860 -0.01852 1.86044 A46 1.94569 0.00436 0.00000 0.02315 0.02318 1.96887 A47 1.87949 0.00182 0.00000 0.01390 0.01397 1.89346 A48 1.94080 -0.00607 0.00000 -0.03851 -0.03852 1.90228 A49 1.88785 0.00011 0.00000 0.00153 0.00161 1.88946 A50 1.93267 -0.00119 0.00000 -0.01310 -0.01304 1.91963 A51 1.92649 -0.00114 0.00000 -0.01264 -0.01258 1.91390 A52 1.96809 0.00050 0.00000 -0.00061 -0.00056 1.96753 A53 1.85994 0.00142 0.00000 0.01308 0.01293 1.87288 A54 1.88558 0.00027 0.00000 0.00741 0.00730 1.89288 A55 1.88708 0.00025 0.00000 0.00744 0.00733 1.89441 A56 1.96112 0.00018 0.00000 0.00239 0.00241 1.96352 A57 1.94468 0.00078 0.00000 0.00187 0.00185 1.94653 A58 1.94846 -0.00374 0.00000 -0.02015 -0.02015 1.92831 A59 1.88947 -0.00084 0.00000 -0.00693 -0.00693 1.88254 A60 1.84342 0.00260 0.00000 0.01959 0.01963 1.86306 A61 1.87137 0.00121 0.00000 0.00434 0.00430 1.87567 A62 1.94710 -0.00319 0.00000 -0.01719 -0.01721 1.92989 A63 1.94589 0.00023 0.00000 -0.00084 -0.00087 1.94503 A64 1.96490 -0.00023 0.00000 -0.00011 -0.00010 1.96480 A65 1.87122 0.00125 0.00000 0.00485 0.00480 1.87602 A66 1.84556 0.00242 0.00000 0.01787 0.01789 1.86345 A67 1.88358 -0.00025 0.00000 -0.00316 -0.00316 1.88042 A68 1.93868 -0.00230 0.00000 -0.01305 -0.01305 1.92563 A69 1.95763 0.00008 0.00000 0.00091 0.00091 1.95855 A70 1.95447 0.00053 0.00000 0.00254 0.00254 1.95701 A71 1.85886 0.00132 0.00000 0.00846 0.00846 1.86731 A72 1.86535 0.00083 0.00000 0.00388 0.00388 1.86923 A73 1.88367 -0.00035 0.00000 -0.00209 -0.00209 1.88158 D1 -0.98542 0.00034 0.00000 0.01291 0.01314 -0.97227 D2 1.01391 0.00040 0.00000 0.01179 0.01183 1.02574 D3 3.05001 -0.00017 0.00000 0.00254 0.00260 3.05261 D4 1.12090 0.00056 0.00000 0.01843 0.01864 1.13954 D5 3.12022 0.00061 0.00000 0.01731 0.01733 3.13755 D6 -1.12686 0.00005 0.00000 0.00807 0.00809 -1.11877 D7 -3.12163 0.00018 0.00000 0.01289 0.01314 -3.10849 D8 -1.12231 0.00023 0.00000 0.01178 0.01183 -1.11048 D9 0.91380 -0.00034 0.00000 0.00253 0.00259 0.91639 D10 0.96559 -0.00041 0.00000 0.01349 0.01392 0.97951 D11 2.99746 -0.00095 0.00000 -0.00541 -0.00519 2.99227 D12 -1.26970 0.00214 0.00000 0.03164 0.03195 -1.23774 D13 -1.14813 -0.00046 0.00000 0.00991 0.01015 -1.13798 D14 0.88374 -0.00101 0.00000 -0.00899 -0.00896 0.87478 D15 2.89976 0.00208 0.00000 0.02806 0.02819 2.92795 D16 3.13134 -0.00070 0.00000 0.00911 0.00932 3.14066 D17 -1.11997 -0.00125 0.00000 -0.00979 -0.00978 -1.12976 D18 0.89605 0.00185 0.00000 0.02727 0.02736 0.92341 D19 0.98011 -0.00043 0.00000 -0.01952 -0.01968 0.96043 D20 -1.13989 -0.00028 0.00000 -0.01674 -0.01690 -1.15680 D21 3.07745 0.00089 0.00000 -0.00187 -0.00209 3.07536 D22 -1.02925 -0.00071 0.00000 -0.01855 -0.01853 -1.04778 D23 3.13393 -0.00057 0.00000 -0.01576 -0.01575 3.11818 D24 1.06809 0.00060 0.00000 -0.00089 -0.00093 1.06715 D25 -3.05791 -0.00042 0.00000 -0.01133 -0.01132 -3.06924 D26 1.10526 -0.00027 0.00000 -0.00855 -0.00855 1.09672 D27 -0.96058 0.00090 0.00000 0.00632 0.00627 -0.95431 D28 3.13786 0.00023 0.00000 0.01227 0.01227 -3.13305 D29 -1.08992 0.00053 0.00000 0.01245 0.01253 -1.07739 D30 1.02272 0.00038 0.00000 0.01257 0.01261 1.03533 D31 0.94454 -0.00029 0.00000 0.00122 0.00113 0.94566 D32 2.99995 0.00002 0.00000 0.00139 0.00139 3.00133 D33 -1.17060 -0.00013 0.00000 0.00151 0.00146 -1.16914 D34 -1.09226 -0.00005 0.00000 0.00585 0.00582 -1.08644 D35 0.96315 0.00025 0.00000 0.00603 0.00608 0.96923 D36 3.07579 0.00011 0.00000 0.00614 0.00615 3.08194 D37 -0.98600 0.00059 0.00000 -0.00669 -0.00714 -0.99315 D38 1.14558 -0.00060 0.00000 -0.01275 -0.01295 1.13263 D39 -3.10231 0.00025 0.00000 -0.01048 -0.01070 -3.11302 D40 1.14289 0.00034 0.00000 -0.01052 -0.01081 1.13208 D41 -3.00872 -0.00085 0.00000 -0.01658 -0.01661 -3.02533 D42 -0.97342 0.00000 0.00000 -0.01431 -0.01437 -0.98779 D43 -3.12064 0.00056 0.00000 -0.01059 -0.01082 -3.13145 D44 -0.98906 -0.00063 0.00000 -0.01665 -0.01662 -1.00567 D45 1.04624 0.00023 0.00000 -0.01438 -0.01437 1.03187 D46 0.95619 0.00332 0.00000 0.04122 0.04105 0.99724 D47 -1.04939 0.00170 0.00000 0.00949 0.00932 -1.04007 D48 -3.05513 -0.00454 0.00000 -0.09604 -0.09543 3.13262 D49 -1.14252 0.00159 0.00000 0.02189 0.02160 -1.12092 D50 3.13509 -0.00004 0.00000 -0.00985 -0.01013 3.12496 D51 1.12934 -0.00627 0.00000 -0.11537 -0.11487 1.01447 D52 3.06050 0.00413 0.00000 0.05626 0.05595 3.11645 D53 1.05492 0.00251 0.00000 0.02453 0.02422 1.07914 D54 -0.95082 -0.00373 0.00000 -0.08100 -0.08052 -1.03135 D55 -0.93162 -0.00306 0.00000 -0.03946 -0.03906 -0.97068 D56 -2.95991 -0.00209 0.00000 -0.03568 -0.03509 -2.99500 D57 1.27180 -0.00080 0.00000 -0.02686 -0.02637 1.24543 D58 1.07653 -0.00197 0.00000 -0.00647 -0.00632 1.07022 D59 -0.95176 -0.00100 0.00000 -0.00269 -0.00235 -0.95410 D60 -3.00324 0.00028 0.00000 0.00613 0.00637 -2.99686 D61 3.04446 0.00331 0.00000 0.08645 0.08564 3.13011 D62 1.01617 0.00428 0.00000 0.09023 0.08961 1.10579 D63 -1.03531 0.00557 0.00000 0.09905 0.09833 -0.93697 D64 1.38766 0.00126 0.00000 0.04071 0.03826 1.42592 D65 -2.61799 -0.00207 0.00000 -0.07183 -0.06897 -2.68696 D66 -0.63459 -0.00079 0.00000 -0.02433 -0.02474 -0.65933 D67 1.20202 -0.00123 0.00000 -0.02607 -0.02608 1.17594 D68 -2.96159 -0.00223 0.00000 -0.04079 -0.04081 -3.00240 D69 -0.89726 -0.00123 0.00000 -0.02639 -0.02639 -0.92365 D70 -0.98345 0.00001 0.00000 -0.01801 -0.01820 -1.00165 D71 1.13612 -0.00100 0.00000 -0.03273 -0.03292 1.10320 D72 -3.08273 0.00000 0.00000 -0.01833 -0.01851 -3.10124 D73 -3.05109 0.00129 0.00000 0.00691 0.00709 -3.04400 D74 -0.93152 0.00029 0.00000 -0.00782 -0.00763 -0.93915 D75 1.13281 0.00129 0.00000 0.00658 0.00678 1.13960 D76 1.23357 -0.00233 0.00000 -0.04311 -0.04305 1.19052 D77 -3.00168 -0.00043 0.00000 -0.02710 -0.02708 -3.02877 D78 -0.93382 -0.00005 0.00000 -0.02345 -0.02353 -0.95735 D79 -1.21779 0.00008 0.00000 0.00623 0.00621 -1.21159 D80 0.90612 -0.00032 0.00000 0.00031 0.00029 0.90641 D81 2.99797 -0.00080 0.00000 -0.00658 -0.00658 2.99139 D82 2.96973 0.00126 0.00000 0.02090 0.02094 2.99067 D83 -1.18953 0.00087 0.00000 0.01498 0.01502 -1.17451 D84 0.90232 0.00039 0.00000 0.00808 0.00815 0.91047 D85 0.94541 0.00012 0.00000 0.00200 0.00196 0.94737 D86 3.06933 -0.00028 0.00000 -0.00392 -0.00396 3.06537 D87 -1.12201 -0.00076 0.00000 -0.01082 -0.01083 -1.13284 D88 -3.03672 0.00071 0.00000 0.00328 0.00328 -3.03344 D89 -0.94516 0.00029 0.00000 -0.00282 -0.00279 -0.94795 D90 1.17470 -0.00003 0.00000 -0.00761 -0.00758 1.16712 D91 -0.93708 -0.00051 0.00000 -0.01170 -0.01177 -0.94885 D92 1.15449 -0.00094 0.00000 -0.01780 -0.01783 1.13665 D93 -3.00884 -0.00126 0.00000 -0.02259 -0.02263 -3.03147 D94 1.08624 0.00065 0.00000 0.00720 0.00722 1.09345 D95 -3.10538 0.00023 0.00000 0.00110 0.00115 -3.10424 D96 -0.98552 -0.00009 0.00000 -0.00369 -0.00365 -0.98917 D97 3.10728 -0.00012 0.00000 -0.00145 -0.00145 3.10582 D98 -1.09788 0.00005 0.00000 0.00101 0.00101 -1.09687 D99 1.02311 0.00004 0.00000 0.00080 0.00080 1.02392 D100 0.96556 0.00087 0.00000 0.01030 0.01030 0.97586 D101 3.04359 0.00104 0.00000 0.01277 0.01276 3.05636 D102 -1.11860 0.00102 0.00000 0.01256 0.01256 -1.10604 D103 -1.04097 -0.00106 0.00000 -0.01261 -0.01260 -1.05358 D104 1.03706 -0.00089 0.00000 -0.01014 -0.01014 1.02692 D105 -3.12513 -0.00090 0.00000 -0.01035 -0.01035 -3.13548 Item Value Threshold Converged? Maximum Force 0.013254 0.000450 NO RMS Force 0.003972 0.000300 NO Maximum Displacement 0.267968 0.001800 NO RMS Displacement 0.052164 0.001200 NO Predicted change in Energy=-8.627530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007264 -0.023413 -0.004031 2 6 0 0.002461 -0.021605 1.540869 3 6 0 1.467917 -0.022388 2.025158 4 6 0 2.269513 1.148470 1.424733 5 6 0 2.224881 1.113050 -0.105525 6 6 0 0.787470 1.144656 -0.633909 7 1 0 0.846063 0.962721 -1.717278 8 6 0 0.103311 2.508852 -0.452137 9 1 0 0.078621 2.839300 0.592359 10 1 0 0.620039 3.283666 -1.028877 11 1 0 -0.934251 2.468010 -0.807718 12 1 0 2.662745 0.143934 -0.423577 13 8 0 2.942552 2.183180 -0.706637 14 6 0 4.332614 1.964087 -0.795093 15 1 0 4.570870 1.159791 -1.510153 16 1 0 4.773267 2.896318 -1.161891 17 1 0 4.789208 1.726094 0.176278 18 1 0 1.861171 2.099211 1.794346 19 1 0 3.311049 1.098618 1.767372 20 1 0 1.953181 -0.970281 1.748632 21 1 0 1.517205 0.046634 3.117657 22 1 0 -0.431051 0.937896 1.868352 23 6 0 -0.900039 -1.122763 2.188672 24 6 0 -0.828116 -1.025819 3.727996 25 1 0 0.150282 -1.324425 4.121888 26 1 0 -1.034847 -0.005529 4.077609 27 1 0 -1.570417 -1.688830 4.189541 28 6 0 -2.372073 -0.893403 1.782171 29 1 0 -3.032104 -1.589334 2.314885 30 1 0 -2.701557 0.125406 2.025316 31 1 0 -2.542637 -1.052938 0.711071 32 6 0 -0.492248 -2.549922 1.769814 33 1 0 -1.125747 -3.290852 2.273764 34 1 0 -0.604000 -2.713327 0.691579 35 1 0 0.546408 -2.778179 2.037733 36 1 0 0.424518 -0.969401 -0.362703 37 1 0 -1.033050 0.010971 -0.389031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544932 0.000000 3 C 2.508738 1.543404 0.000000 4 C 2.932302 2.553838 1.540771 0.000000 5 C 2.506855 2.989516 2.530222 1.531318 0.000000 6 C 1.546846 2.589607 2.982555 2.536626 1.531776 7 H 2.153101 3.506577 3.919561 3.454409 2.126378 8 C 2.573985 3.222648 3.795565 3.172651 2.563096 9 H 2.925438 3.015004 3.488884 2.889941 2.841375 10 H 3.518607 4.231999 4.579958 3.646920 2.853010 11 H 2.777122 3.548446 4.471876 4.121787 3.508433 12 H 2.707946 3.311127 2.729758 2.140088 1.109986 13 O 3.750217 4.307725 3.808120 2.462995 1.421818 14 C 4.838438 5.305650 4.484015 3.138351 2.375354 15 H 4.962630 5.619146 4.850185 3.729602 2.734745 16 H 5.720048 6.211262 5.440723 4.001797 3.284848 17 H 5.108760 5.275368 4.184079 2.870740 2.651605 18 H 3.351231 2.831415 2.170047 1.098756 2.171246 19 H 3.925306 3.500422 2.172612 1.097581 2.165113 20 H 2.794948 2.179096 1.100204 2.166583 2.802140 21 H 3.474745 2.187548 1.095787 2.155459 3.467990 22 H 2.146982 1.102642 2.133731 2.744847 3.313736 23 C 2.610281 1.564194 2.616252 3.973432 4.475190 24 C 3.950524 2.545943 3.029571 4.430334 5.347096 25 H 4.329049 2.894969 2.797810 4.228593 5.302477 26 H 4.209042 2.740678 3.236768 4.391840 5.419931 27 H 4.775260 3.502720 4.085714 5.517201 6.379844 28 C 3.088643 2.540998 3.945026 5.083436 5.359219 29 H 4.120575 3.502209 4.773830 6.032835 6.387265 30 H 3.376330 2.751002 4.172092 5.110665 5.457629 31 H 2.828322 2.868752 4.344352 5.339691 5.299770 32 C 3.124897 2.586415 3.208719 4.628662 4.931232 33 H 4.137090 3.535246 4.179923 5.652984 6.023461 34 H 2.841761 2.886946 3.648620 4.869094 4.824843 35 H 3.473340 2.853323 2.905808 4.331678 4.748947 36 H 1.099988 2.167957 2.772615 3.329311 2.764788 37 H 1.096195 2.190402 3.476241 3.935806 3.450952 6 7 8 9 10 6 C 0.000000 7 H 1.100101 0.000000 8 C 1.536927 2.131381 0.000000 9 H 2.208623 3.073262 1.095800 0.000000 10 H 2.181604 2.431413 1.095433 1.766069 0.000000 11 H 2.178485 2.502541 1.097561 1.767479 1.769188 12 H 2.135963 2.375795 3.484875 3.869731 3.794331 13 O 2.393366 2.627961 2.869167 3.212473 2.590168 14 C 3.642183 3.742886 4.278013 4.559329 3.947044 15 H 3.883575 3.735763 4.785233 5.236565 4.511268 16 H 4.385620 4.412503 4.739448 5.012020 4.173372 17 H 4.124121 4.440346 4.792207 4.858187 4.610900 18 H 2.821423 3.827996 2.881764 2.273761 3.303623 19 H 3.483779 4.270527 4.147838 3.854766 4.453647 20 H 3.392395 4.120041 4.513289 4.400438 5.252417 21 H 3.976483 4.966512 4.561255 4.030588 5.336387 22 H 2.790851 3.806360 2.852739 2.345903 3.873160 23 C 3.994476 4.759681 4.601002 4.382229 5.663910 24 C 5.132961 6.033918 5.552925 5.059006 6.580019 25 H 5.396292 6.309596 5.968076 5.458875 6.927161 26 H 5.180943 6.168958 5.304350 4.634634 6.295527 27 H 6.070745 6.910905 6.478201 6.013569 7.533638 28 C 4.469209 5.103698 4.763927 4.621106 5.856845 29 H 5.546101 6.149106 5.855115 5.679482 6.947304 30 H 4.503737 5.224338 4.436877 4.141011 5.507785 31 H 4.210463 4.630664 4.586986 4.694103 5.642346 32 C 4.589713 5.127333 5.557244 5.545810 6.565105 33 H 5.638146 6.157056 6.525159 6.469652 7.561713 34 H 4.310121 4.628024 5.392545 5.595309 6.357843 35 H 4.752306 5.308882 5.860759 5.819279 6.793783 36 H 2.162065 2.397013 3.494198 3.941826 4.309362 37 H 2.158587 2.490208 2.744943 3.193491 3.721913 11 12 13 14 15 11 H 0.000000 12 H 4.299683 0.000000 13 O 3.888566 2.077725 0.000000 14 C 5.290933 2.497888 1.410000 0.000000 15 H 5.701861 2.419412 2.084319 1.102257 0.000000 16 H 5.734514 3.546129 2.016765 1.094427 1.782633 17 H 5.854628 2.717517 2.097285 1.099400 1.792322 18 H 3.836813 3.063464 2.726050 3.582106 4.375465 19 H 5.150620 2.476283 2.726314 2.891170 3.511847 20 H 5.166627 2.542332 4.117222 4.554422 4.691395 21 H 5.223147 3.723180 4.606698 5.187752 5.655141 22 H 3.123429 3.931271 4.422951 5.553334 6.040095 23 C 4.676876 4.595846 5.837601 6.768468 6.987289 24 C 5.726325 5.548873 6.646923 7.485386 7.833527 25 H 6.313461 5.397203 6.588985 7.244509 7.578444 26 H 5.476763 5.827109 6.595389 7.512140 8.000320 27 H 6.531204 6.523768 7.702721 8.546120 8.849665 28 C 4.480396 5.593816 6.626067 7.730483 7.953581 29 H 5.532963 6.552458 7.684919 8.748591 8.943927 30 H 4.078877 5.896876 6.599542 7.798398 8.152158 31 H 4.158208 5.460396 6.524542 7.657679 7.773801 32 C 5.658505 4.692740 6.350820 7.087618 7.082042 33 H 6.534271 5.781529 7.443042 8.174716 8.159516 34 H 5.403999 4.480975 6.205548 6.961218 6.828466 35 H 6.149101 4.367571 6.155336 6.696966 6.655179 36 H 3.722914 2.500576 4.049389 4.905663 4.800243 37 H 2.494414 3.698347 4.541451 5.724500 5.829290 16 17 18 19 20 16 H 0.000000 17 H 1.777744 0.000000 18 H 4.225520 3.366120 0.000000 19 H 3.735022 2.260589 1.761834 0.000000 20 H 5.601305 4.217319 3.071211 2.474773 0.000000 21 H 6.085817 4.709384 2.466280 2.479479 1.760233 22 H 6.332670 5.543958 2.570683 3.746910 3.056147 23 C 7.717881 6.673323 4.261560 4.779674 2.890978 24 C 8.406524 7.193195 4.553799 5.048758 3.414173 25 H 8.191763 6.811251 4.479495 4.626589 3.001367 26 H 8.343097 7.220701 4.246192 5.044120 3.909372 27 H 9.481758 8.259105 5.644645 6.120905 4.346274 28 C 8.607285 7.792599 5.184230 6.022145 4.326067 29 H 9.650537 8.760059 6.149835 6.910894 5.055387 30 H 8.585408 7.879892 4.976720 6.096319 4.789955 31 H 8.522151 7.859069 5.522957 6.325393 4.614731 32 C 8.122935 6.979789 5.210914 5.270382 2.911330 33 H 9.213206 8.034668 6.180963 6.261712 3.891094 34 H 7.988647 7.004333 5.518486 5.569189 3.270283 35 H 7.765556 6.461799 5.057349 4.769265 2.308914 36 H 5.873168 5.158169 4.016617 4.140771 2.606635 37 H 6.529614 6.095892 4.183826 4.970336 3.801320 21 22 23 24 25 21 H 0.000000 22 H 2.480083 0.000000 23 C 2.841403 2.137491 0.000000 24 C 2.650132 2.733516 1.544049 0.000000 25 H 2.181000 3.245684 2.209336 1.096166 0.000000 26 H 2.727123 2.476981 2.198742 1.098162 1.773691 27 H 3.700565 3.685887 2.184792 1.097096 1.760163 28 C 4.218255 2.669953 1.544258 2.487483 3.467323 29 H 4.900720 3.654006 2.186166 2.678059 3.669199 30 H 4.358597 2.416604 2.197743 2.781047 3.824998 31 H 4.845930 3.124342 2.210500 3.470181 4.354215 32 C 3.549182 3.489746 1.542245 2.504031 2.728908 33 H 4.340065 4.304564 2.181467 2.708089 2.985070 34 H 4.242966 3.840070 2.204274 3.481054 3.776905 35 H 3.176201 3.846210 2.203496 2.795902 2.571773 36 H 3.786714 3.057350 2.878800 4.278562 4.506973 37 H 4.336120 2.513438 2.819148 4.250511 4.850974 26 27 28 29 30 26 H 0.000000 27 H 1.769991 0.000000 28 C 2.800988 2.659095 0.000000 29 H 3.099141 2.379236 1.097154 0.000000 30 H 2.647069 3.042171 1.098022 1.770154 0.000000 31 H 3.834590 3.667332 1.096266 1.760545 1.772284 32 C 3.477682 2.785499 2.505583 2.769603 3.479038 33 H 3.749062 2.536613 2.746408 2.555593 3.770375 34 H 4.356949 3.770848 2.761810 3.129564 3.773196 35 H 3.788014 3.209035 3.483564 3.780994 4.356631 36 H 4.772334 5.021979 3.525220 4.416111 4.083330 37 H 4.466671 4.913391 2.706472 3.724024 2.937019 31 32 33 34 35 31 H 0.000000 32 C 2.750634 0.000000 33 H 3.075362 1.097390 0.000000 34 H 2.552564 1.096257 1.763254 0.000000 35 H 3.778715 1.096672 1.764836 1.771941 0.000000 36 H 3.156577 2.808226 3.839716 2.282682 3.008094 37 H 2.149646 3.392823 4.242771 2.962027 4.020352 36 37 36 H 0.000000 37 H 1.756795 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253390 0.932601 0.763993 2 6 0 0.993169 0.024019 -0.242994 3 6 0 0.224112 -1.308779 -0.362563 4 6 0 -1.253273 -1.085095 -0.738428 5 6 0 -1.943748 -0.172899 0.279453 6 6 0 -1.232025 1.177337 0.408492 7 1 0 -1.697185 1.698633 1.258256 8 6 0 -1.418618 2.082201 -0.819738 9 1 0 -1.076391 1.616042 -1.750520 10 1 0 -2.473671 2.344841 -0.953362 11 1 0 -0.857707 3.017447 -0.695899 12 1 0 -1.869609 -0.670874 1.268691 13 8 0 -3.309107 0.072830 -0.031957 14 6 0 -4.184691 -0.954826 0.374706 15 1 0 -4.255688 -1.015010 1.473026 16 1 0 -5.171820 -0.700195 -0.023427 17 1 0 -3.897841 -1.940090 -0.019821 18 1 0 -1.312679 -0.645397 -1.743615 19 1 0 -1.773759 -2.050264 -0.785590 20 1 0 0.274313 -1.856853 0.590088 21 1 0 0.681304 -1.955802 -1.119587 22 1 0 0.925849 0.509696 -1.230620 23 6 0 2.524621 -0.128444 0.036492 24 6 0 3.167273 -1.041986 -1.029588 25 1 0 2.850340 -2.086867 -0.932864 26 1 0 2.922208 -0.708453 -2.046770 27 1 0 4.260199 -1.033079 -0.934446 28 6 0 3.211297 1.250928 -0.066167 29 1 0 4.300237 1.146770 0.018142 30 1 0 2.999611 1.734002 -1.029225 31 1 0 2.896836 1.937750 0.728306 32 6 0 2.820112 -0.720931 1.429390 33 1 0 3.901475 -0.844480 1.569582 34 1 0 2.464022 -0.073545 2.239249 35 1 0 2.362636 -1.708532 1.563738 36 1 0 0.299443 0.471538 1.761628 37 1 0 0.751020 1.905323 0.852415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5438758 0.4193559 0.3815596 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 903.0111503871 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+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. NBasis= 243 RedAO= T EigKep= 2.46D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530552/Gau-29685.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999970 0.006384 -0.002560 -0.003632 Ang= 0.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -546.956748789 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000845425 -0.000371634 -0.001226493 2 6 0.000490020 0.003011263 -0.000395912 3 6 0.001397803 0.000579043 0.001263306 4 6 -0.000068146 -0.001053123 0.002441487 5 6 -0.000612935 -0.004237573 -0.000681270 6 6 -0.003332837 -0.000358798 -0.001299545 7 1 -0.000296026 -0.000405453 0.000733584 8 6 -0.000937271 0.002499242 -0.000754676 9 1 -0.000275073 -0.000482483 -0.000389576 10 1 0.000783000 -0.001303148 0.001047369 11 1 0.000311004 -0.000709881 0.000175629 12 1 0.000807391 0.003218627 -0.000663718 13 8 0.000999052 0.000217380 0.001224185 14 6 0.001189965 0.003432937 -0.002166252 15 1 0.000247697 -0.000910510 0.001231566 16 1 0.000584991 -0.000438040 -0.000121177 17 1 0.000259922 -0.000607929 -0.000020838 18 1 0.001127502 -0.000141554 -0.001736465 19 1 -0.000401786 0.000154965 0.000548424 20 1 -0.000175801 0.000130147 0.000052824 21 1 -0.000100573 -0.000549338 -0.000466884 22 1 -0.000163526 -0.000779867 0.000099914 23 6 -0.001544525 -0.001850903 0.000760215 24 6 0.000589278 -0.000225193 0.001940243 25 1 -0.000246199 0.000627492 -0.000757536 26 1 0.000079560 -0.000240476 -0.000388671 27 1 -0.000227519 0.000187733 -0.000579103 28 6 -0.001859912 -0.000064544 -0.001201616 29 1 0.000522116 0.000068753 0.000321967 30 1 0.000411774 -0.000300624 0.000094063 31 1 0.000749591 0.000432648 0.000606599 32 6 0.000629370 -0.001545238 -0.000601679 33 1 -0.000061531 0.000504085 0.000197103 34 1 0.000110150 0.000594798 0.000282229 35 1 -0.000222760 0.000485199 -0.000002238 36 1 -0.000060482 0.000449928 0.000076826 37 1 0.000142141 -0.000017930 0.000356115 ------------------------------------------------------------------- Cartesian Forces: Max 0.004237573 RMS 0.001091382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003869741 RMS 0.000649086 Search for a local minimum. Step number 2 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.04D-03 DEPred=-8.63D-03 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 3.76D-01 DXNew= 5.0454D-01 1.1280D+00 Trust test= 9.32D-01 RLast= 3.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00266 Eigenvalues --- 0.00426 0.00451 0.00550 0.01352 0.01460 Eigenvalues --- 0.01771 0.01906 0.03307 0.03585 0.03987 Eigenvalues --- 0.04236 0.04248 0.04351 0.04510 0.04709 Eigenvalues --- 0.04758 0.04824 0.04944 0.05199 0.05220 Eigenvalues --- 0.05224 0.05244 0.05298 0.05378 0.05439 Eigenvalues --- 0.05450 0.05455 0.05504 0.05793 0.06127 Eigenvalues --- 0.06451 0.07711 0.07969 0.08142 0.08461 Eigenvalues --- 0.08687 0.09543 0.09847 0.10561 0.12581 Eigenvalues --- 0.14295 0.14449 0.14459 0.15574 0.15783 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16139 0.17382 Eigenvalues --- 0.17783 0.20177 0.25312 0.26603 0.26654 Eigenvalues --- 0.26960 0.27112 0.27814 0.27864 0.28063 Eigenvalues --- 0.28261 0.28477 0.28519 0.28715 0.30755 Eigenvalues --- 0.31637 0.31928 0.31969 0.32060 0.32068 Eigenvalues --- 0.32100 0.32127 0.32135 0.32151 0.32166 Eigenvalues --- 0.32180 0.32184 0.32187 0.32189 0.32195 Eigenvalues --- 0.32240 0.32269 0.32294 0.32313 0.32320 Eigenvalues --- 0.32347 0.32362 0.32644 0.41845 0.43203 RFO step: Lambda=-9.91814176D-04 EMin= 2.29994942D-03 Quartic linear search produced a step of 0.02526. Iteration 1 RMS(Cart)= 0.03153874 RMS(Int)= 0.00052661 Iteration 2 RMS(Cart)= 0.00076527 RMS(Int)= 0.00002582 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00002582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91950 0.00094 0.00007 0.00246 0.00255 2.92205 R2 2.92312 -0.00014 0.00016 -0.00036 -0.00022 2.92290 R3 2.07868 -0.00044 -0.00069 -0.00170 -0.00239 2.07629 R4 2.07151 -0.00026 -0.00081 -0.00118 -0.00199 2.06952 R5 2.91661 0.00137 0.00000 0.00333 0.00334 2.91996 R6 2.08369 -0.00058 -0.00060 -0.00213 -0.00274 2.08096 R7 2.95590 0.00183 0.00015 0.00704 0.00719 2.96309 R8 2.91164 -0.00034 0.00011 -0.00126 -0.00113 2.91050 R9 2.07908 -0.00020 -0.00068 -0.00095 -0.00163 2.07746 R10 2.07074 -0.00050 -0.00088 -0.00200 -0.00288 2.06785 R11 2.89377 0.00154 -0.00026 0.00630 0.00602 2.89979 R12 2.07635 -0.00113 -0.00074 -0.00390 -0.00464 2.07170 R13 2.07413 -0.00022 -0.00091 -0.00110 -0.00201 2.07212 R14 2.89464 0.00387 -0.00058 0.01538 0.01479 2.90942 R15 2.09757 -0.00230 -0.00047 -0.00764 -0.00811 2.08946 R16 2.68685 0.00287 -0.00018 0.00695 0.00676 2.69361 R17 2.07889 -0.00067 -0.00093 -0.00258 -0.00351 2.07538 R18 2.90437 0.00007 -0.00004 0.00022 0.00018 2.90455 R19 2.07076 -0.00051 -0.00078 -0.00196 -0.00274 2.06802 R20 2.07007 -0.00110 -0.00087 -0.00388 -0.00475 2.06532 R21 2.07409 -0.00033 -0.00079 -0.00139 -0.00218 2.07191 R22 2.66451 0.00209 -0.00034 0.00481 0.00447 2.66899 R23 2.08296 -0.00008 -0.00060 -0.00053 -0.00113 2.08183 R24 2.06817 -0.00010 -0.00100 -0.00076 -0.00175 2.06641 R25 2.07756 0.00022 -0.00065 0.00041 -0.00024 2.07732 R26 2.91783 0.00024 -0.00016 0.00082 0.00065 2.91848 R27 2.91822 0.00024 -0.00018 0.00079 0.00061 2.91883 R28 2.91442 0.00012 -0.00003 0.00041 0.00038 2.91480 R29 2.07145 -0.00066 -0.00079 -0.00245 -0.00324 2.06822 R30 2.07523 -0.00036 -0.00076 -0.00149 -0.00225 2.07298 R31 2.07321 -0.00020 -0.00080 -0.00100 -0.00181 2.07140 R32 2.07332 -0.00020 -0.00080 -0.00100 -0.00180 2.07152 R33 2.07496 -0.00038 -0.00076 -0.00155 -0.00231 2.07265 R34 2.07164 -0.00077 -0.00076 -0.00278 -0.00354 2.06810 R35 2.07377 -0.00021 -0.00079 -0.00103 -0.00182 2.07194 R36 2.07163 -0.00038 -0.00078 -0.00154 -0.00232 2.06930 R37 2.07241 -0.00031 -0.00076 -0.00133 -0.00209 2.07032 A1 1.98567 -0.00045 -0.00004 0.00100 0.00092 1.98659 A2 1.90138 0.00030 0.00003 -0.00022 -0.00017 1.90121 A3 1.93592 -0.00015 -0.00012 -0.00171 -0.00182 1.93410 A4 1.89121 -0.00010 0.00011 -0.00192 -0.00181 1.88940 A5 1.89028 0.00043 0.00009 0.00198 0.00210 1.89238 A6 1.85436 -0.00001 -0.00007 0.00085 0.00077 1.85513 A7 1.89626 0.00073 0.00012 0.00019 0.00024 1.89650 A8 1.87081 -0.00009 -0.00005 0.00535 0.00530 1.87612 A9 1.99290 -0.00030 0.00001 -0.00501 -0.00502 1.98788 A10 1.85516 0.00012 -0.00006 0.00724 0.00717 1.86233 A11 2.00152 -0.00059 0.00011 -0.00600 -0.00588 1.99564 A12 1.83666 0.00015 -0.00017 0.00009 -0.00006 1.83660 A13 1.95123 0.00004 -0.00019 0.00307 0.00287 1.95409 A14 1.91810 0.00010 -0.00000 -0.00348 -0.00349 1.91461 A15 1.93426 -0.00031 -0.00011 0.00010 -0.00001 1.93425 A16 1.90424 -0.00021 0.00004 -0.00215 -0.00209 1.90215 A17 1.89363 0.00049 0.00051 0.00501 0.00550 1.89913 A18 1.85982 -0.00010 -0.00025 -0.00278 -0.00303 1.85679 A19 1.93551 0.00035 -0.00002 0.00878 0.00870 1.94421 A20 1.91040 0.00081 0.00064 0.00771 0.00842 1.91882 A21 1.91508 -0.00023 0.00037 -0.00074 -0.00042 1.91466 A22 1.92340 -0.00123 -0.00045 -0.01667 -0.01713 1.90627 A23 1.91619 0.00040 -0.00011 0.00531 0.00519 1.92138 A24 1.86184 -0.00012 -0.00042 -0.00491 -0.00536 1.85648 A25 1.95151 -0.00066 -0.00028 0.00365 0.00312 1.95463 A26 1.87029 0.00073 0.00056 0.01003 0.01048 1.88077 A27 1.97182 -0.00059 -0.00123 -0.00969 -0.01096 1.96086 A28 1.86434 0.00030 0.00051 0.01159 0.01208 1.87642 A29 1.88840 0.00115 -0.00157 0.00096 -0.00065 1.88775 A30 1.91439 -0.00092 0.00241 -0.01583 -0.01337 1.90103 A31 1.90295 0.00012 -0.00021 0.00835 0.00810 1.91105 A32 1.87915 0.00004 0.00019 -0.00302 -0.00281 1.87634 A33 1.97512 -0.00015 0.00074 -0.00074 -0.00000 1.97512 A34 1.86117 -0.00013 -0.00040 -0.00279 -0.00318 1.85799 A35 1.97713 0.00006 -0.00064 -0.00132 -0.00195 1.97518 A36 1.86186 0.00007 0.00034 -0.00111 -0.00081 1.86105 A37 1.97189 0.00005 0.00021 -0.00097 -0.00077 1.97113 A38 1.93432 -0.00127 -0.00026 -0.00786 -0.00813 1.92619 A39 1.92780 -0.00062 -0.00029 -0.00305 -0.00334 1.92446 A40 1.87463 0.00049 -0.00026 0.00115 0.00087 1.87550 A41 1.87415 0.00024 0.00005 0.00089 0.00094 1.87510 A42 1.87725 0.00126 0.00057 0.01083 0.01140 1.88865 A43 1.99017 0.00319 -0.00098 0.01259 0.01161 2.00178 A44 1.94677 0.00006 0.00047 -0.00051 -0.00008 1.94669 A45 1.86044 0.00150 -0.00047 0.01174 0.01125 1.87168 A46 1.96887 -0.00021 0.00059 -0.00252 -0.00196 1.96691 A47 1.89346 0.00017 0.00035 0.00401 0.00432 1.89778 A48 1.90228 -0.00134 -0.00097 -0.01297 -0.01397 1.88831 A49 1.88946 -0.00010 0.00004 0.00124 0.00126 1.89072 A50 1.91963 -0.00009 -0.00033 -0.00208 -0.00240 1.91723 A51 1.91390 0.00012 -0.00032 0.00060 0.00029 1.91419 A52 1.96753 -0.00033 -0.00001 -0.00430 -0.00431 1.96322 A53 1.87288 -0.00001 0.00033 0.00213 0.00245 1.87532 A54 1.89288 0.00019 0.00018 0.00158 0.00174 1.89462 A55 1.89441 0.00014 0.00019 0.00244 0.00262 1.89703 A56 1.96352 -0.00051 0.00006 -0.00299 -0.00294 1.96059 A57 1.94653 -0.00027 0.00005 -0.00290 -0.00286 1.94366 A58 1.92831 -0.00051 -0.00051 -0.00249 -0.00300 1.92531 A59 1.88254 0.00026 -0.00018 -0.00013 -0.00032 1.88222 A60 1.86306 0.00078 0.00050 0.00745 0.00795 1.87101 A61 1.87567 0.00035 0.00011 0.00175 0.00185 1.87752 A62 1.92989 -0.00051 -0.00043 -0.00275 -0.00319 1.92670 A63 1.94503 -0.00032 -0.00002 -0.00302 -0.00305 1.94197 A64 1.96480 -0.00055 -0.00000 -0.00321 -0.00322 1.96158 A65 1.87602 0.00037 0.00012 0.00175 0.00187 1.87789 A66 1.86345 0.00075 0.00045 0.00675 0.00720 1.87065 A67 1.88042 0.00037 -0.00008 0.00117 0.00108 1.88150 A68 1.92563 -0.00045 -0.00033 -0.00239 -0.00272 1.92291 A69 1.95855 -0.00049 0.00002 -0.00323 -0.00321 1.95533 A70 1.95701 -0.00041 0.00006 -0.00308 -0.00302 1.95399 A71 1.86731 0.00060 0.00021 0.00483 0.00504 1.87235 A72 1.86923 0.00047 0.00010 0.00319 0.00329 1.87251 A73 1.88158 0.00039 -0.00005 0.00139 0.00133 1.88291 D1 -0.97227 -0.00010 0.00033 -0.00316 -0.00282 -0.97509 D2 1.02574 0.00035 0.00030 0.00810 0.00841 1.03415 D3 3.05261 0.00031 0.00007 0.00886 0.00894 3.06155 D4 1.13954 -0.00031 0.00047 -0.00512 -0.00464 1.13490 D5 3.13755 0.00015 0.00044 0.00615 0.00659 -3.13905 D6 -1.11877 0.00011 0.00020 0.00691 0.00711 -1.11165 D7 -3.10849 -0.00023 0.00033 -0.00519 -0.00485 -3.11334 D8 -1.11048 0.00022 0.00030 0.00607 0.00638 -1.10410 D9 0.91639 0.00019 0.00007 0.00683 0.00690 0.92329 D10 0.97951 0.00014 0.00035 -0.00978 -0.00943 0.97008 D11 2.99227 0.00007 -0.00013 -0.01037 -0.01051 2.98176 D12 -1.23774 0.00009 0.00081 -0.01413 -0.01333 -1.25107 D13 -1.13798 0.00012 0.00026 -0.00878 -0.00852 -1.14650 D14 0.87478 0.00006 -0.00023 -0.00937 -0.00960 0.86519 D15 2.92795 0.00007 0.00071 -0.01313 -0.01242 2.91554 D16 3.14066 -0.00004 0.00024 -0.00981 -0.00957 3.13109 D17 -1.12976 -0.00010 -0.00025 -0.01040 -0.01065 -1.14041 D18 0.92341 -0.00009 0.00069 -0.01416 -0.01347 0.90994 D19 0.96043 -0.00014 -0.00050 0.00309 0.00260 0.96304 D20 -1.15680 0.00004 -0.00043 0.00616 0.00575 -1.15105 D21 3.07536 0.00029 -0.00005 0.01166 0.01162 3.08698 D22 -1.04778 -0.00045 -0.00047 -0.00690 -0.00736 -1.05514 D23 3.11818 -0.00027 -0.00040 -0.00382 -0.00422 3.11396 D24 1.06715 -0.00002 -0.00002 0.00168 0.00165 1.06881 D25 -3.06924 -0.00039 -0.00029 -0.00844 -0.00871 -3.07795 D26 1.09672 -0.00021 -0.00022 -0.00537 -0.00557 1.09115 D27 -0.95431 0.00004 0.00016 0.00014 0.00030 -0.95400 D28 -3.13305 0.00021 0.00031 0.01931 0.01963 -3.11343 D29 -1.07739 0.00021 0.00032 0.02103 0.02135 -1.05603 D30 1.03533 0.00025 0.00032 0.02169 0.02201 1.05733 D31 0.94566 -0.00004 0.00003 0.02892 0.02894 0.97461 D32 3.00133 -0.00003 0.00004 0.03064 0.03067 3.03200 D33 -1.16914 0.00001 0.00004 0.03129 0.03132 -1.13782 D34 -1.08644 0.00004 0.00015 0.02321 0.02336 -1.06308 D35 0.96923 0.00004 0.00015 0.02493 0.02509 0.99431 D36 3.08194 0.00008 0.00016 0.02558 0.02574 3.10768 D37 -0.99315 0.00027 -0.00018 0.00990 0.00975 -0.98340 D38 1.13263 -0.00050 -0.00033 -0.00012 -0.00041 1.13222 D39 -3.11302 -0.00030 -0.00027 -0.00201 -0.00225 -3.11527 D40 1.13208 0.00028 -0.00027 0.00605 0.00579 1.13787 D41 -3.02533 -0.00049 -0.00042 -0.00397 -0.00437 -3.02970 D42 -0.98779 -0.00029 -0.00036 -0.00586 -0.00621 -0.99400 D43 -3.13145 0.00030 -0.00027 0.00433 0.00406 -3.12739 D44 -1.00567 -0.00047 -0.00042 -0.00569 -0.00610 -1.01178 D45 1.03187 -0.00027 -0.00036 -0.00758 -0.00794 1.02392 D46 0.99724 -0.00030 0.00104 -0.02794 -0.02692 0.97031 D47 -1.04007 -0.00074 0.00024 -0.05000 -0.04982 -1.08989 D48 3.13262 0.00027 -0.00241 -0.03111 -0.03353 3.09910 D49 -1.12092 -0.00073 0.00055 -0.03229 -0.03169 -1.15261 D50 3.12496 -0.00117 -0.00026 -0.05434 -0.05459 3.07037 D51 1.01447 -0.00016 -0.00290 -0.03545 -0.03830 0.97617 D52 3.11645 -0.00009 0.00141 -0.01958 -0.01815 3.09830 D53 1.07914 -0.00053 0.00061 -0.04164 -0.04105 1.03809 D54 -1.03135 0.00048 -0.00203 -0.02275 -0.02476 -1.05610 D55 -0.97068 -0.00009 -0.00099 0.02648 0.02551 -0.94518 D56 -2.99500 -0.00013 -0.00089 0.02731 0.02644 -2.96856 D57 1.24543 -0.00016 -0.00067 0.03117 0.03051 1.27594 D58 1.07022 0.00061 -0.00016 0.04754 0.04740 1.11762 D59 -0.95410 0.00058 -0.00006 0.04837 0.04834 -0.90577 D60 -2.99686 0.00055 0.00016 0.05223 0.05241 -2.94445 D61 3.13011 0.00029 0.00216 0.03565 0.03781 -3.11527 D62 1.10579 0.00026 0.00226 0.03648 0.03874 1.14453 D63 -0.93697 0.00022 0.00248 0.04034 0.04282 -0.89416 D64 1.42592 -0.00018 0.00097 -0.02071 -0.01972 1.40619 D65 -2.68696 -0.00059 -0.00174 -0.02197 -0.02367 -2.71063 D66 -0.65933 -0.00009 -0.00063 -0.01619 -0.01688 -0.67621 D67 1.17594 -0.00018 -0.00066 -0.06287 -0.06356 1.11238 D68 -3.00240 -0.00043 -0.00103 -0.06770 -0.06876 -3.07115 D69 -0.92365 -0.00008 -0.00067 -0.06119 -0.06189 -0.98554 D70 -1.00165 -0.00025 -0.00046 -0.07256 -0.07300 -1.07465 D71 1.10320 -0.00051 -0.00083 -0.07739 -0.07820 1.02501 D72 -3.10124 -0.00016 -0.00047 -0.07088 -0.07133 3.11062 D73 -3.04400 -0.00017 0.00018 -0.06771 -0.06753 -3.11153 D74 -0.93915 -0.00043 -0.00019 -0.07254 -0.07273 -1.01187 D75 1.13960 -0.00008 0.00017 -0.06603 -0.06586 1.07374 D76 1.19052 -0.00175 -0.00109 -0.05826 -0.05935 1.13117 D77 -3.02877 -0.00060 -0.00068 -0.04656 -0.04723 -3.07599 D78 -0.95735 0.00012 -0.00059 -0.03894 -0.03954 -0.99689 D79 -1.21159 0.00037 0.00016 0.01930 0.01946 -1.19213 D80 0.90641 0.00014 0.00001 0.01489 0.01489 0.92131 D81 2.99139 0.00006 -0.00017 0.01353 0.01337 3.00477 D82 2.99067 0.00028 0.00053 0.01848 0.01901 3.00968 D83 -1.17451 0.00005 0.00038 0.01407 0.01445 -1.16007 D84 0.91047 -0.00003 0.00021 0.01272 0.01293 0.92339 D85 0.94737 0.00003 0.00005 0.01366 0.01370 0.96107 D86 3.06537 -0.00020 -0.00010 0.00924 0.00914 3.07450 D87 -1.13284 -0.00028 -0.00027 0.00789 0.00762 -1.12522 D88 -3.03344 -0.00002 0.00008 -0.01648 -0.01640 -3.04984 D89 -0.94795 -0.00011 -0.00007 -0.01808 -0.01815 -0.96609 D90 1.16712 -0.00026 -0.00019 -0.02103 -0.02122 1.14590 D91 -0.94885 -0.00006 -0.00030 -0.01739 -0.01769 -0.96653 D92 1.13665 -0.00015 -0.00045 -0.01898 -0.01943 1.11722 D93 -3.03147 -0.00030 -0.00057 -0.02194 -0.02251 -3.05398 D94 1.09345 0.00023 0.00018 -0.01312 -0.01294 1.08051 D95 -3.10424 0.00014 0.00003 -0.01472 -0.01469 -3.11892 D96 -0.98917 -0.00001 -0.00009 -0.01767 -0.01776 -1.00693 D97 3.10582 -0.00010 -0.00004 0.00147 0.00143 3.10726 D98 -1.09687 0.00003 0.00003 0.00384 0.00387 -1.09300 D99 1.02392 -0.00012 0.00002 0.00106 0.00108 1.02500 D100 0.97586 0.00009 0.00026 0.00581 0.00607 0.98194 D101 3.05636 0.00022 0.00032 0.00819 0.00851 3.06487 D102 -1.10604 0.00007 0.00032 0.00540 0.00572 -1.10032 D103 -1.05358 -0.00007 -0.00032 0.00113 0.00081 -1.05277 D104 1.02692 0.00006 -0.00026 0.00351 0.00325 1.03017 D105 -3.13548 -0.00009 -0.00026 0.00072 0.00046 -3.13502 Item Value Threshold Converged? Maximum Force 0.003870 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.152886 0.001800 NO RMS Displacement 0.031479 0.001200 NO Predicted change in Energy=-5.546059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028313 -0.020323 0.000904 2 6 0 -0.000246 -0.021104 1.546930 3 6 0 1.472119 -0.051216 2.014685 4 6 0 2.291767 1.105006 1.411813 5 6 0 2.227686 1.096690 -0.121329 6 6 0 0.777868 1.134777 -0.637998 7 1 0 0.827596 0.944780 -1.718540 8 6 0 0.109406 2.507730 -0.463073 9 1 0 0.034342 2.815173 0.584517 10 1 0 0.678052 3.277563 -0.990775 11 1 0 -0.906945 2.490344 -0.873971 12 1 0 2.681388 0.151584 -0.472744 13 8 0 2.934188 2.191484 -0.699287 14 6 0 4.332293 2.011342 -0.786664 15 1 0 4.591939 1.187125 -1.469967 16 1 0 4.754750 2.940040 -1.180099 17 1 0 4.795412 1.806998 0.189122 18 1 0 1.914056 2.064671 1.783630 19 1 0 3.333755 1.032793 1.745578 20 1 0 1.933594 -1.005952 1.724732 21 1 0 1.534850 0.003193 3.105792 22 1 0 -0.420537 0.938551 1.886116 23 6 0 -0.907889 -1.121430 2.198151 24 6 0 -0.841562 -1.012493 3.737271 25 1 0 0.141095 -1.289160 4.131819 26 1 0 -1.064848 0.006791 4.075731 27 1 0 -1.576348 -1.682694 4.198186 28 6 0 -2.377976 -0.896809 1.780888 29 1 0 -3.035218 -1.601838 2.303022 30 1 0 -2.712500 0.116952 2.032589 31 1 0 -2.533798 -1.043750 0.707658 32 6 0 -0.490392 -2.548732 1.788700 33 1 0 -1.125808 -3.287446 2.291389 34 1 0 -0.591146 -2.712884 0.710744 35 1 0 0.546330 -2.767951 2.066927 36 1 0 0.384647 -0.971006 -0.363594 37 1 0 -1.057658 0.029657 -0.369618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546281 0.000000 3 C 2.511487 1.545174 0.000000 4 C 2.939353 2.557284 1.540171 0.000000 5 C 2.520355 2.999372 2.539907 1.534503 0.000000 6 C 1.546731 2.591415 2.987523 2.548431 1.539601 7 H 2.149533 3.504504 3.917192 3.459563 2.129416 8 C 2.573965 3.232203 3.813723 3.200865 2.568061 9 H 2.895611 2.995313 3.511235 2.950434 2.874398 10 H 3.515456 4.216781 4.554571 3.618911 2.813097 11 H 2.800151 3.604197 4.523695 4.168421 3.512073 12 H 2.756152 3.361557 2.773223 2.147644 1.105696 13 O 3.762814 4.307196 3.812217 2.459651 1.425397 14 C 4.874711 5.324227 4.503588 3.133448 2.389274 15 H 4.996811 5.625802 4.838343 3.688115 2.723361 16 H 5.747713 6.230172 5.470825 4.018911 3.302270 17 H 5.161671 5.308855 4.222549 2.873326 2.682188 18 H 3.361266 2.840957 2.173861 1.096298 2.159680 19 H 3.931468 3.502246 2.170987 1.096519 2.170901 20 H 2.791438 2.177448 1.099342 2.163873 2.813455 21 H 3.476256 2.187958 1.094261 2.157887 3.477077 22 H 2.151116 1.101194 2.139700 2.758490 3.326849 23 C 2.610361 1.567999 2.616000 3.976574 4.486855 24 C 3.950470 2.547206 3.040473 4.439516 5.362623 25 H 4.324708 2.882636 2.790409 4.213769 5.304281 26 H 4.204682 2.743900 3.269171 4.423731 5.444628 27 H 4.772532 3.503446 4.089321 5.522450 6.391702 28 C 3.075303 2.544641 3.948788 5.094112 5.366991 29 H 4.103951 3.504490 4.775317 6.041360 6.392002 30 H 3.369191 2.758848 4.188035 5.138511 5.477653 31 H 2.797206 2.858158 4.329067 5.329077 5.285871 32 C 3.130908 2.586039 3.184353 4.607846 4.932064 33 H 4.138225 3.534133 4.159203 5.634457 6.023933 34 H 2.840870 2.879939 3.611343 4.835180 4.811550 35 H 3.485416 2.848563 2.870620 4.298315 4.748775 36 H 1.098724 2.168078 2.772152 3.331517 2.780441 37 H 1.095142 2.189487 3.477243 3.943161 3.463191 6 7 8 9 10 6 C 0.000000 7 H 1.098246 0.000000 8 C 1.537024 2.129509 0.000000 9 H 2.207058 3.071106 1.094350 0.000000 10 H 2.173925 2.448241 1.092918 1.763439 0.000000 11 H 2.175279 2.471982 1.096407 1.765991 1.773576 12 H 2.148806 2.370171 3.488067 3.901200 3.748794 13 O 2.402104 2.651580 2.852228 3.232066 2.520850 14 C 3.663933 3.780059 4.264257 4.582430 3.872784 15 H 3.904107 3.780317 4.780265 5.257674 4.462967 16 H 4.400959 4.437738 4.720194 5.041003 4.095025 17 H 4.156522 4.486219 4.782786 4.882678 4.528507 18 H 2.831944 3.834025 2.915603 2.352542 3.270496 19 H 3.496340 4.276528 4.177321 3.925694 4.424860 20 H 3.391300 4.109101 4.523286 4.416814 5.224832 21 H 3.983649 4.965981 4.587090 4.063936 5.313894 22 H 2.801040 3.814632 2.874344 2.328687 3.867089 23 C 3.996997 4.756217 4.613871 4.357574 5.660001 24 C 5.135786 6.031822 5.562302 5.035681 6.562639 25 H 5.388144 6.299878 5.960739 5.425890 6.883622 26 H 5.185286 6.167231 5.313597 4.613436 6.277351 27 H 6.071996 6.905810 6.490667 5.990302 7.524080 28 C 4.465165 5.090495 4.776329 4.585781 5.869140 29 H 5.538798 6.130217 5.867580 5.646719 6.960319 30 H 4.511171 5.223844 4.461760 4.113690 5.534080 31 H 4.186155 4.597788 4.579318 4.637002 5.645742 32 C 4.589725 5.122738 5.567589 5.522397 6.560218 33 H 5.635720 6.148744 6.534285 6.442151 7.558165 34 H 4.300906 4.614407 5.396613 5.564762 6.355430 35 H 4.754105 5.309731 5.867249 5.799219 6.776071 36 H 2.159685 2.387952 3.491025 3.918772 4.304623 37 H 2.159276 2.492233 2.740734 3.140372 3.734625 11 12 13 14 15 11 H 0.000000 12 H 4.301966 0.000000 13 O 3.856700 2.067951 0.000000 14 C 5.261813 2.506538 1.412368 0.000000 15 H 5.682545 2.391026 2.085863 1.101659 0.000000 16 H 5.687770 3.546078 2.026317 1.093499 1.784165 17 H 5.840720 2.765422 2.097917 1.099270 1.782757 18 H 3.898986 3.056129 2.687309 3.529465 4.304304 19 H 5.193268 2.474483 2.734883 2.892557 3.456382 20 H 5.200578 2.593836 4.135294 4.600536 4.699200 21 H 5.290255 3.760650 4.607102 5.197073 5.628948 22 H 3.203550 3.975610 4.416824 5.557340 6.037383 23 C 4.741608 4.651575 5.842269 6.795799 7.002330 24 C 5.791174 5.611638 6.648669 7.508551 7.840700 25 H 6.359321 5.452598 6.576917 7.256096 7.571129 26 H 5.540083 5.894394 6.600452 7.535930 8.009194 27 H 6.602206 6.581069 7.703209 8.567769 8.855031 28 C 4.548078 5.636945 6.626304 7.750960 7.968096 29 H 5.600784 6.592340 7.683551 8.768207 8.954735 30 H 4.164266 5.947429 6.606959 7.820870 8.171168 31 H 4.199765 5.479081 6.507311 7.662231 7.777852 32 C 5.714509 4.739833 6.355114 7.119344 7.099691 33 H 6.591681 5.827701 7.446233 8.206244 8.176932 34 H 5.448360 4.507250 6.202338 6.985757 6.843240 35 H 6.197625 4.419512 6.160341 6.731875 6.672270 36 H 3.729562 2.558738 4.076051 4.965611 4.856222 37 H 2.516360 3.742454 4.551594 5.757827 5.870983 16 17 18 19 20 16 H 0.000000 17 H 1.777696 0.000000 18 H 4.197559 3.303190 0.000000 19 H 3.770464 2.271209 1.755496 0.000000 20 H 5.654009 4.296602 3.071250 2.473331 0.000000 21 H 6.112420 4.732012 2.478225 2.479177 1.756330 22 H 6.339655 5.553388 2.594027 3.758104 3.057625 23 C 7.744262 6.718596 4.276265 4.778812 2.882965 24 C 8.433371 7.232867 4.569363 5.057995 3.428097 25 H 8.209044 6.840593 4.461565 4.612883 3.014519 26 H 8.372300 7.258727 4.285145 5.082323 3.942525 27 H 9.506756 8.297582 5.661779 6.123583 4.346912 28 C 8.623493 7.829546 5.214587 6.028971 4.313317 29 H 9.666664 8.798153 6.181292 6.914900 5.037717 30 H 8.605289 7.913493 5.025993 6.121955 4.789768 31 H 8.518048 7.881178 5.532034 6.310110 4.581862 32 C 8.151803 7.033544 5.202391 5.239587 2.874016 33 H 9.241957 8.089112 6.176062 6.232983 3.858271 34 H 8.006837 7.050988 5.500195 5.523208 3.211869 35 H 7.799688 6.520046 5.030424 4.724263 2.268532 36 H 5.921213 5.241913 4.020572 4.142591 2.600301 37 H 6.550671 6.142439 4.196289 4.976429 3.795573 21 22 23 24 25 21 H 0.000000 22 H 2.487176 0.000000 23 C 2.838232 2.139720 0.000000 24 C 2.660398 2.722243 1.544396 0.000000 25 H 2.159967 3.212679 2.206257 1.094453 0.000000 26 H 2.774748 2.465305 2.196094 1.096974 1.771139 27 H 3.703389 3.681371 2.182199 1.096140 1.763203 28 C 4.227952 2.685365 1.544578 2.490259 3.467930 29 H 4.909795 3.669325 2.183419 2.686359 3.678482 30 H 4.382314 2.439174 2.194908 2.771640 3.811419 31 H 4.837461 3.127963 2.207076 3.470331 4.352029 32 C 3.514065 3.489342 1.542447 2.506049 2.734136 33 H 4.309368 4.303568 2.178946 2.710495 2.997561 34 H 4.199188 3.839737 2.201233 3.480503 3.777157 35 H 3.120200 3.834799 2.200682 2.792477 2.571929 36 H 3.782680 3.058746 2.873293 4.280468 4.513234 37 H 4.335928 2.514030 2.817955 4.242559 4.841406 26 27 28 29 30 26 H 0.000000 27 H 1.769459 0.000000 28 C 2.794120 2.665249 0.000000 29 H 3.100410 2.393007 1.096201 0.000000 30 H 2.627036 3.036342 1.096800 1.769610 0.000000 31 H 3.821697 3.675424 1.094392 1.762972 1.770482 32 C 3.477241 2.781176 2.508363 2.763562 3.478953 33 H 3.746944 2.532605 2.746576 2.547008 3.764902 34 H 4.352489 3.767514 2.763349 3.121419 3.775630 35 H 3.785549 3.197782 3.483470 3.773996 4.352449 36 H 4.771240 5.016158 3.498056 4.382267 4.064193 37 H 4.445413 4.905712 2.688169 3.703448 2.918342 31 32 33 34 35 31 H 0.000000 32 C 2.758465 0.000000 33 H 3.086229 1.096426 0.000000 34 H 2.561232 1.095028 1.764773 0.000000 35 H 3.782548 1.095564 1.765306 1.770909 0.000000 36 H 3.109693 2.808431 3.833576 2.267270 3.026977 37 H 2.119367 3.410017 4.253090 2.984350 4.041799 36 37 36 H 0.000000 37 H 1.755450 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266198 0.947470 0.753033 2 6 0 0.995521 0.022021 -0.248275 3 6 0 0.230277 -1.317810 -0.330841 4 6 0 -1.252865 -1.112733 -0.691893 5 6 0 -1.946339 -0.172487 0.302959 6 6 0 -1.224547 1.182859 0.414434 7 1 0 -1.677889 1.707621 1.266050 8 6 0 -1.430681 2.080783 -0.815883 9 1 0 -1.039959 1.638072 -1.737265 10 1 0 -2.494983 2.274855 -0.971021 11 1 0 -0.924225 3.042670 -0.673107 12 1 0 -1.911806 -0.650745 1.299272 13 8 0 -3.306479 0.075711 -0.043699 14 6 0 -4.207725 -0.942946 0.336926 15 1 0 -4.266836 -1.042004 1.432530 16 1 0 -5.193573 -0.662421 -0.044061 17 1 0 -3.941215 -1.923505 -0.082445 18 1 0 -1.337487 -0.695314 -1.702077 19 1 0 -1.765355 -2.081864 -0.714063 20 1 0 0.294479 -1.841275 0.633740 21 1 0 0.685651 -1.980810 -1.072780 22 1 0 0.924266 0.489035 -1.242985 23 6 0 2.531832 -0.127102 0.027648 24 6 0 3.171811 -1.034233 -1.045990 25 1 0 2.840804 -2.074118 -0.962925 26 1 0 2.932828 -0.685244 -2.058138 27 1 0 4.263226 -1.032363 -0.944345 28 6 0 3.213920 1.255428 -0.067690 29 1 0 4.300856 1.152689 0.030651 30 1 0 3.012120 1.732779 -1.034325 31 1 0 2.881368 1.939487 0.719181 32 6 0 2.825920 -0.728629 1.417188 33 1 0 3.906867 -0.848412 1.556306 34 1 0 2.462764 -0.087781 2.227446 35 1 0 2.370297 -1.717320 1.540300 36 1 0 0.325333 0.503932 1.756512 37 1 0 0.764365 1.920618 0.817440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5462087 0.4182663 0.3797385 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 902.1784042199 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+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. NBasis= 243 RedAO= T EigKep= 2.46D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530552/Gau-29685.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001315 -0.000176 -0.000033 Ang= 0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -546.957294824 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000801629 0.000578852 0.000214964 2 6 0.000614306 0.000140166 -0.000515675 3 6 0.000195935 0.000904555 -0.000555596 4 6 -0.001110461 -0.000967731 0.000459258 5 6 0.000116185 -0.001210151 0.000325885 6 6 -0.000350012 -0.000023992 0.000220134 7 1 -0.000076210 -0.000205462 -0.000486934 8 6 0.000180929 0.000456189 -0.000113291 9 1 -0.000157093 -0.000205139 0.000794977 10 1 0.000356200 0.000093100 -0.000082310 11 1 -0.000166412 -0.000265526 -0.000171625 12 1 -0.000029113 0.000234699 -0.000555075 13 8 0.001024257 0.001321479 -0.000202481 14 6 -0.000702888 -0.000412893 0.000090633 15 1 0.000103680 -0.000543134 -0.000100056 16 1 -0.000535309 0.000232337 -0.000347211 17 1 0.000308319 0.000172104 0.000552731 18 1 -0.000340510 0.000866017 -0.000288809 19 1 0.000410654 -0.000265658 0.000066016 20 1 0.000073390 -0.000183648 -0.000224307 21 1 0.000116613 0.000118372 0.000445108 22 1 -0.000061293 0.000070448 0.000065455 23 6 -0.000273141 -0.000379295 0.000077912 24 6 -0.000045441 -0.000022534 -0.000052520 25 1 0.000247084 -0.000120182 0.000059407 26 1 -0.000138165 0.000392801 0.000003318 27 1 -0.000249345 -0.000222871 0.000163372 28 6 0.000058064 -0.000198857 0.000058703 29 1 -0.000175282 -0.000214719 0.000267751 30 1 -0.000036817 0.000407878 0.000159608 31 1 -0.000031108 -0.000166255 -0.000138073 32 6 0.000010373 -0.000097401 0.000069610 33 1 -0.000231104 -0.000212803 0.000144138 34 1 -0.000061587 -0.000001690 -0.000348278 35 1 0.000154500 -0.000055840 0.000146861 36 1 0.000118227 -0.000347350 0.000008762 37 1 -0.000119056 0.000334132 -0.000212363 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321479 RMS 0.000388656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001327243 RMS 0.000253060 Search for a local minimum. Step number 3 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.46D-04 DEPred=-5.55D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 8.4853D-01 9.2283D-01 Trust test= 9.85D-01 RLast= 3.08D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00228 0.00230 0.00230 0.00235 0.00255 Eigenvalues --- 0.00429 0.00468 0.00585 0.01186 0.01370 Eigenvalues --- 0.01820 0.01880 0.03289 0.03499 0.03951 Eigenvalues --- 0.04243 0.04274 0.04347 0.04543 0.04731 Eigenvalues --- 0.04761 0.04800 0.04929 0.05239 0.05257 Eigenvalues --- 0.05259 0.05275 0.05320 0.05368 0.05463 Eigenvalues --- 0.05476 0.05480 0.05535 0.05752 0.06080 Eigenvalues --- 0.06563 0.07743 0.07956 0.08185 0.08468 Eigenvalues --- 0.08764 0.09645 0.10098 0.10486 0.12514 Eigenvalues --- 0.14305 0.14410 0.14471 0.15356 0.15733 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16070 0.16456 0.17387 Eigenvalues --- 0.17908 0.20099 0.25512 0.26057 0.26729 Eigenvalues --- 0.27018 0.27112 0.27818 0.27868 0.28234 Eigenvalues --- 0.28371 0.28492 0.28714 0.29332 0.31326 Eigenvalues --- 0.31643 0.31927 0.32014 0.32066 0.32090 Eigenvalues --- 0.32127 0.32134 0.32151 0.32152 0.32177 Eigenvalues --- 0.32183 0.32185 0.32187 0.32189 0.32237 Eigenvalues --- 0.32240 0.32294 0.32299 0.32315 0.32326 Eigenvalues --- 0.32349 0.32451 0.33372 0.41559 0.43568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.41300048D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.36481 -0.36481 Iteration 1 RMS(Cart)= 0.02065833 RMS(Int)= 0.00049190 Iteration 2 RMS(Cart)= 0.00052213 RMS(Int)= 0.00001112 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00001112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92205 0.00011 0.00093 0.00054 0.00148 2.92353 R2 2.92290 -0.00035 -0.00008 -0.00138 -0.00147 2.92143 R3 2.07629 0.00034 -0.00087 0.00119 0.00032 2.07660 R4 2.06952 0.00020 -0.00073 0.00059 -0.00014 2.06938 R5 2.91996 -0.00019 0.00122 -0.00044 0.00079 2.92074 R6 2.08096 0.00010 -0.00100 0.00048 -0.00052 2.08043 R7 2.96309 0.00133 0.00262 0.00443 0.00706 2.97015 R8 2.91050 -0.00076 -0.00041 -0.00253 -0.00294 2.90756 R9 2.07746 0.00025 -0.00059 0.00077 0.00018 2.07763 R10 2.06785 0.00046 -0.00105 0.00156 0.00051 2.06836 R11 2.89979 -0.00008 0.00220 -0.00176 0.00042 2.90021 R12 2.07170 0.00078 -0.00169 0.00297 0.00128 2.07298 R13 2.07212 0.00043 -0.00073 0.00134 0.00060 2.07272 R14 2.90942 -0.00027 0.00539 -0.00427 0.00112 2.91054 R15 2.08946 -0.00004 -0.00296 0.00084 -0.00211 2.08735 R16 2.69361 0.00069 0.00247 0.00074 0.00321 2.69682 R17 2.07538 0.00051 -0.00128 0.00185 0.00057 2.07595 R18 2.90455 0.00003 0.00007 0.00006 0.00013 2.90468 R19 2.06802 0.00072 -0.00100 0.00245 0.00145 2.06947 R20 2.06532 0.00029 -0.00173 0.00128 -0.00046 2.06486 R21 2.07191 0.00022 -0.00080 0.00071 -0.00009 2.07182 R22 2.66899 -0.00076 0.00163 -0.00274 -0.00111 2.66788 R23 2.08183 0.00049 -0.00041 0.00156 0.00115 2.08298 R24 2.06641 0.00012 -0.00064 0.00019 -0.00045 2.06596 R25 2.07732 0.00059 -0.00009 0.00173 0.00164 2.07896 R26 2.91848 0.00017 0.00024 0.00047 0.00071 2.91920 R27 2.91883 0.00006 0.00022 0.00006 0.00028 2.91911 R28 2.91480 0.00030 0.00014 0.00110 0.00124 2.91604 R29 2.06822 0.00027 -0.00118 0.00103 -0.00015 2.06807 R30 2.07298 0.00039 -0.00082 0.00131 0.00049 2.07347 R31 2.07140 0.00037 -0.00066 0.00115 0.00050 2.07190 R32 2.07152 0.00037 -0.00066 0.00115 0.00049 2.07201 R33 2.07265 0.00043 -0.00084 0.00143 0.00058 2.07324 R34 2.06810 0.00016 -0.00129 0.00071 -0.00058 2.06752 R35 2.07194 0.00034 -0.00066 0.00106 0.00040 2.07234 R36 2.06930 0.00035 -0.00085 0.00116 0.00031 2.06961 R37 2.07032 0.00019 -0.00076 0.00061 -0.00016 2.07016 A1 1.98659 0.00007 0.00033 -0.00036 -0.00006 1.98653 A2 1.90121 0.00006 -0.00006 0.00062 0.00056 1.90177 A3 1.93410 -0.00003 -0.00066 0.00036 -0.00030 1.93379 A4 1.88940 0.00001 -0.00066 0.00250 0.00185 1.89125 A5 1.89238 -0.00018 0.00076 -0.00426 -0.00348 1.88889 A6 1.85513 0.00007 0.00028 0.00134 0.00162 1.85675 A7 1.89650 -0.00015 0.00009 0.00020 0.00025 1.89675 A8 1.87612 -0.00013 0.00193 -0.00245 -0.00051 1.87560 A9 1.98788 0.00046 -0.00183 0.00559 0.00376 1.99164 A10 1.86233 -0.00005 0.00262 -0.00334 -0.00073 1.86161 A11 1.99564 -0.00005 -0.00215 0.00135 -0.00079 1.99484 A12 1.83660 -0.00011 -0.00002 -0.00235 -0.00237 1.83423 A13 1.95409 0.00004 0.00105 0.00136 0.00238 1.95647 A14 1.91461 0.00005 -0.00127 -0.00110 -0.00238 1.91223 A15 1.93425 -0.00002 -0.00000 0.00111 0.00111 1.93536 A16 1.90215 -0.00006 -0.00076 -0.00138 -0.00213 1.90003 A17 1.89913 -0.00006 0.00201 -0.00119 0.00081 1.89994 A18 1.85679 0.00006 -0.00111 0.00114 0.00003 1.85682 A19 1.94421 0.00031 0.00317 -0.00138 0.00175 1.94596 A20 1.91882 0.00023 0.00307 0.00306 0.00617 1.92498 A21 1.91466 -0.00020 -0.00015 -0.00125 -0.00142 1.91324 A22 1.90627 -0.00040 -0.00625 -0.00230 -0.00855 1.89771 A23 1.92138 -0.00013 0.00189 -0.00126 0.00063 1.92201 A24 1.85648 0.00018 -0.00196 0.00336 0.00139 1.85787 A25 1.95463 -0.00034 0.00114 -0.00705 -0.00600 1.94863 A26 1.88077 0.00039 0.00382 0.00618 0.00998 1.89075 A27 1.96086 0.00020 -0.00400 0.00230 -0.00169 1.95917 A28 1.87642 -0.00003 0.00441 -0.00022 0.00418 1.88060 A29 1.88775 0.00000 -0.00024 -0.00221 -0.00245 1.88530 A30 1.90103 -0.00023 -0.00488 0.00111 -0.00376 1.89727 A31 1.91105 0.00004 0.00295 -0.00424 -0.00133 1.90972 A32 1.87634 0.00000 -0.00102 0.00303 0.00202 1.87836 A33 1.97512 -0.00008 -0.00000 -0.00187 -0.00189 1.97323 A34 1.85799 -0.00006 -0.00116 0.00286 0.00172 1.85970 A35 1.97518 -0.00009 -0.00071 -0.00364 -0.00436 1.97082 A36 1.86105 0.00020 -0.00030 0.00488 0.00458 1.86563 A37 1.97113 -0.00039 -0.00028 -0.00275 -0.00304 1.96808 A38 1.92619 -0.00009 -0.00297 0.00108 -0.00189 1.92430 A39 1.92446 -0.00030 -0.00122 -0.00200 -0.00322 1.92123 A40 1.87550 0.00031 0.00032 0.00239 0.00270 1.87820 A41 1.87510 0.00025 0.00034 0.00040 0.00073 1.87583 A42 1.88865 0.00027 0.00416 0.00111 0.00527 1.89392 A43 2.00178 -0.00047 0.00424 -0.00422 0.00002 2.00180 A44 1.94669 0.00015 -0.00003 0.00150 0.00146 1.94815 A45 1.87168 -0.00096 0.00410 -0.00890 -0.00481 1.86688 A46 1.96691 0.00022 -0.00072 0.00233 0.00161 1.96852 A47 1.89778 0.00025 0.00158 0.00074 0.00231 1.90009 A48 1.88831 0.00007 -0.00510 0.00290 -0.00221 1.88610 A49 1.89072 0.00028 0.00046 0.00131 0.00176 1.89248 A50 1.91723 -0.00015 -0.00088 -0.00124 -0.00212 1.91511 A51 1.91419 0.00022 0.00011 0.00234 0.00244 1.91664 A52 1.96322 0.00012 -0.00157 0.00379 0.00221 1.96543 A53 1.87532 -0.00019 0.00089 -0.00401 -0.00312 1.87221 A54 1.89462 0.00010 0.00064 -0.00030 0.00033 1.89496 A55 1.89703 -0.00013 0.00095 -0.00097 -0.00002 1.89701 A56 1.96059 -0.00003 -0.00107 0.00036 -0.00071 1.95987 A57 1.94366 -0.00017 -0.00104 -0.00080 -0.00184 1.94182 A58 1.92531 0.00004 -0.00110 0.00044 -0.00065 1.92466 A59 1.88222 0.00012 -0.00012 0.00085 0.00073 1.88295 A60 1.87101 0.00000 0.00290 -0.00078 0.00212 1.87312 A61 1.87752 0.00005 0.00067 -0.00009 0.00058 1.87810 A62 1.92670 -0.00009 -0.00116 -0.00071 -0.00188 1.92483 A63 1.94197 -0.00013 -0.00111 -0.00041 -0.00153 1.94044 A64 1.96158 0.00003 -0.00117 0.00098 -0.00020 1.96138 A65 1.87789 0.00007 0.00068 -0.00030 0.00037 1.87826 A66 1.87065 0.00003 0.00263 -0.00074 0.00189 1.87254 A67 1.88150 0.00011 0.00039 0.00116 0.00155 1.88305 A68 1.92291 -0.00003 -0.00099 -0.00017 -0.00117 1.92174 A69 1.95533 -0.00007 -0.00117 0.00012 -0.00106 1.95427 A70 1.95399 0.00000 -0.00110 0.00060 -0.00051 1.95348 A71 1.87235 0.00003 0.00184 -0.00065 0.00119 1.87354 A72 1.87251 0.00000 0.00120 -0.00058 0.00062 1.87313 A73 1.88291 0.00007 0.00048 0.00062 0.00110 1.88401 D1 -0.97509 0.00013 -0.00103 0.00521 0.00420 -0.97089 D2 1.03415 -0.00008 0.00307 0.00013 0.00321 1.03736 D3 3.06155 -0.00004 0.00326 -0.00118 0.00209 3.06364 D4 1.13490 0.00023 -0.00169 0.00862 0.00693 1.14182 D5 -3.13905 0.00002 0.00240 0.00353 0.00593 -3.13312 D6 -1.11165 0.00006 0.00260 0.00223 0.00482 -1.10684 D7 -3.11334 0.00034 -0.00177 0.01081 0.00905 -3.10429 D8 -1.10410 0.00013 0.00233 0.00573 0.00806 -1.09605 D9 0.92329 0.00016 0.00252 0.00442 0.00694 0.93023 D10 0.97008 0.00020 -0.00344 0.01083 0.00739 0.97746 D11 2.98176 0.00015 -0.00383 0.01366 0.00982 2.99158 D12 -1.25107 0.00035 -0.00486 0.02055 0.01568 -1.23539 D13 -1.14650 0.00008 -0.00311 0.00849 0.00538 -1.14111 D14 0.86519 0.00002 -0.00350 0.01132 0.00782 0.87301 D15 2.91554 0.00023 -0.00453 0.01821 0.01368 2.92921 D16 3.13109 0.00008 -0.00349 0.00783 0.00434 3.13543 D17 -1.14041 0.00002 -0.00389 0.01066 0.00677 -1.13364 D18 0.90994 0.00023 -0.00492 0.01754 0.01263 0.92257 D19 0.96304 -0.00025 0.00095 -0.01005 -0.00910 0.95394 D20 -1.15105 -0.00022 0.00210 -0.00845 -0.00635 -1.15740 D21 3.08698 -0.00031 0.00424 -0.00984 -0.00560 3.08138 D22 -1.05514 0.00001 -0.00269 -0.00556 -0.00824 -1.06339 D23 3.11396 0.00003 -0.00154 -0.00396 -0.00550 3.10846 D24 1.06881 -0.00006 0.00060 -0.00535 -0.00475 1.06406 D25 -3.07795 0.00021 -0.00318 -0.00125 -0.00443 -3.08238 D26 1.09115 0.00023 -0.00203 0.00035 -0.00168 1.08947 D27 -0.95400 0.00014 0.00011 -0.00104 -0.00093 -0.95493 D28 -3.11343 0.00012 0.00716 -0.00758 -0.00042 -3.11385 D29 -1.05603 -0.00006 0.00779 -0.01181 -0.00402 -1.06005 D30 1.05733 0.00001 0.00803 -0.00887 -0.00085 1.05649 D31 0.97461 -0.00003 0.01056 -0.01394 -0.00338 0.97123 D32 3.03200 -0.00021 0.01119 -0.01816 -0.00698 3.02503 D33 -1.13782 -0.00013 0.01143 -0.01523 -0.00380 -1.14162 D34 -1.06308 0.00014 0.00852 -0.00907 -0.00055 -1.06363 D35 0.99431 -0.00004 0.00915 -0.01330 -0.00415 0.99016 D36 3.10768 0.00003 0.00939 -0.01036 -0.00097 3.10670 D37 -0.98340 -0.00010 0.00356 -0.00153 0.00204 -0.98135 D38 1.13222 -0.00025 -0.00015 -0.00327 -0.00341 1.12881 D39 -3.11527 -0.00001 -0.00082 0.00185 0.00105 -3.11422 D40 1.13787 -0.00007 0.00211 -0.00297 -0.00085 1.13701 D41 -3.02970 -0.00021 -0.00160 -0.00471 -0.00631 -3.03601 D42 -0.99400 0.00003 -0.00227 0.00041 -0.00185 -0.99585 D43 -3.12739 -0.00006 0.00148 -0.00301 -0.00153 -3.12892 D44 -1.01178 -0.00020 -0.00223 -0.00475 -0.00698 -1.01876 D45 1.02392 0.00003 -0.00290 0.00037 -0.00253 1.02140 D46 0.97031 0.00013 -0.00982 0.01605 0.00621 0.97652 D47 -1.08989 0.00012 -0.01818 0.01651 -0.00169 -1.09158 D48 3.09910 0.00003 -0.01223 0.00965 -0.00258 3.09651 D49 -1.15261 -0.00009 -0.01156 0.01466 0.00311 -1.14950 D50 3.07037 -0.00010 -0.01992 0.01512 -0.00479 3.06559 D51 0.97617 -0.00019 -0.01397 0.00826 -0.00568 0.97049 D52 3.09830 -0.00001 -0.00662 0.01265 0.00603 3.10433 D53 1.03809 -0.00001 -0.01498 0.01311 -0.00187 1.03623 D54 -1.05610 -0.00010 -0.00903 0.00626 -0.00276 -1.05887 D55 -0.94518 -0.00006 0.00931 -0.01974 -0.01042 -0.95559 D56 -2.96856 -0.00005 0.00965 -0.02271 -0.01305 -2.98161 D57 1.27594 -0.00021 0.01113 -0.02846 -0.01731 1.25862 D58 1.11762 0.00019 0.01729 -0.01637 0.00093 1.11855 D59 -0.90577 0.00021 0.01763 -0.01934 -0.00170 -0.90747 D60 -2.94445 0.00005 0.01912 -0.02509 -0.00596 -2.95041 D61 -3.11527 -0.00010 0.01379 -0.01634 -0.00255 -3.11782 D62 1.14453 -0.00008 0.01413 -0.01932 -0.00519 1.13934 D63 -0.89416 -0.00024 0.01562 -0.02506 -0.00945 -0.90360 D64 1.40619 0.00011 -0.00720 -0.00224 -0.00940 1.39679 D65 -2.71063 -0.00019 -0.00863 -0.01125 -0.01990 -2.73053 D66 -0.67621 -0.00035 -0.00616 -0.01213 -0.01830 -0.69451 D67 1.11238 -0.00023 -0.02319 -0.03158 -0.05478 1.05760 D68 -3.07115 -0.00016 -0.02508 -0.02962 -0.05471 -3.12586 D69 -0.98554 -0.00008 -0.02258 -0.02883 -0.05142 -1.03695 D70 -1.07465 -0.00014 -0.02663 -0.02122 -0.04785 -1.12250 D71 1.02501 -0.00007 -0.02853 -0.01927 -0.04778 0.97722 D72 3.11062 0.00001 -0.02602 -0.01847 -0.04449 3.06613 D73 -3.11153 -0.00014 -0.02464 -0.02578 -0.05042 3.12124 D74 -1.01187 -0.00007 -0.02653 -0.02383 -0.05035 -1.06222 D75 1.07374 0.00001 -0.02402 -0.02303 -0.04706 1.02668 D76 1.13117 -0.00037 -0.02165 -0.03032 -0.05197 1.07919 D77 -3.07599 -0.00057 -0.01723 -0.03410 -0.05132 -3.12732 D78 -0.99689 -0.00073 -0.01442 -0.03691 -0.05134 -1.04823 D79 -1.19213 -0.00002 0.00710 -0.00441 0.00269 -1.18945 D80 0.92131 -0.00001 0.00543 -0.00363 0.00181 0.92311 D81 3.00477 -0.00003 0.00488 -0.00396 0.00092 3.00569 D82 3.00968 -0.00009 0.00694 -0.00416 0.00277 3.01245 D83 -1.16007 -0.00008 0.00527 -0.00338 0.00189 -1.15818 D84 0.92339 -0.00011 0.00472 -0.00371 0.00100 0.92440 D85 0.96107 0.00011 0.00500 -0.00070 0.00430 0.96536 D86 3.07450 0.00012 0.00333 0.00008 0.00342 3.07792 D87 -1.12522 0.00009 0.00278 -0.00025 0.00253 -1.12269 D88 -3.04984 0.00018 -0.00598 0.02393 0.01795 -3.03190 D89 -0.96609 0.00012 -0.00662 0.02282 0.01620 -0.94990 D90 1.14590 0.00019 -0.00774 0.02471 0.01697 1.16286 D91 -0.96653 0.00002 -0.00645 0.02140 0.01494 -0.95159 D92 1.11722 -0.00004 -0.00709 0.02029 0.01319 1.13041 D93 -3.05398 0.00003 -0.00821 0.02218 0.01396 -3.04001 D94 1.08051 -0.00003 -0.00472 0.01836 0.01364 1.09415 D95 -3.11892 -0.00009 -0.00536 0.01725 0.01189 -3.10703 D96 -1.00693 -0.00002 -0.00648 0.01914 0.01266 -0.99427 D97 3.10726 -0.00007 0.00052 0.00942 0.00995 3.11720 D98 -1.09300 -0.00010 0.00141 0.00856 0.00998 -1.08302 D99 1.02500 -0.00005 0.00039 0.00988 0.01028 1.03528 D100 0.98194 -0.00004 0.00222 0.00873 0.01095 0.99288 D101 3.06487 -0.00006 0.00310 0.00787 0.01097 3.07584 D102 -1.10032 -0.00002 0.00209 0.00919 0.01128 -1.08904 D103 -1.05277 0.00020 0.00030 0.01418 0.01447 -1.03829 D104 1.03017 0.00017 0.00118 0.01332 0.01450 1.04467 D105 -3.13502 0.00022 0.00017 0.01464 0.01481 -3.12022 Item Value Threshold Converged? Maximum Force 0.001327 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.121392 0.001800 NO RMS Displacement 0.020662 0.001200 NO Predicted change in Energy=-1.250406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029557 -0.018855 -0.006564 2 6 0 -0.003173 -0.021281 1.540272 3 6 0 1.469077 -0.045383 2.010106 4 6 0 2.289645 1.105319 1.401919 5 6 0 2.228712 1.090229 -0.131522 6 6 0 0.776648 1.136577 -0.642946 7 1 0 0.820155 0.954958 -1.725501 8 6 0 0.116478 2.510745 -0.446775 9 1 0 0.005922 2.780909 0.608719 10 1 0 0.714213 3.289516 -0.926538 11 1 0 -0.884388 2.514813 -0.894274 12 1 0 2.681362 0.147805 -0.487940 13 8 0 2.936132 2.185689 -0.711281 14 6 0 4.335411 2.012482 -0.783020 15 1 0 4.606157 1.151376 -1.415625 16 1 0 4.746968 2.921930 -1.228826 17 1 0 4.798209 1.869089 0.204683 18 1 0 1.913393 2.071560 1.759922 19 1 0 3.330945 1.033353 1.738920 20 1 0 1.931108 -1.001209 1.724304 21 1 0 1.531518 0.013745 3.101253 22 1 0 -0.427125 0.936448 1.879450 23 6 0 -0.909479 -1.125236 2.196200 24 6 0 -0.838855 -1.011225 3.735140 25 1 0 0.146546 -1.282016 4.126687 26 1 0 -1.065495 0.009022 4.069285 27 1 0 -1.570548 -1.682633 4.199827 28 6 0 -2.382599 -0.904439 1.787128 29 1 0 -3.035522 -1.600071 2.327511 30 1 0 -2.712067 0.114244 2.026678 31 1 0 -2.547032 -1.068178 0.717934 32 6 0 -0.492184 -2.554104 1.789547 33 1 0 -1.133692 -3.290542 2.288284 34 1 0 -0.585911 -2.716931 0.710590 35 1 0 0.541856 -2.775328 2.075727 36 1 0 0.381420 -0.970148 -0.372217 37 1 0 -1.058299 0.036223 -0.377824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547063 0.000000 3 C 2.512682 1.545590 0.000000 4 C 2.937054 2.558394 1.538615 0.000000 5 C 2.519020 3.001943 2.540321 1.534725 0.000000 6 C 1.545954 2.591370 2.985829 2.543936 1.540193 7 H 2.150597 3.506592 3.921294 3.458723 2.131455 8 C 2.571767 3.220842 3.794677 3.180494 2.564914 9 H 2.866795 2.952989 3.477447 2.941455 2.889144 10 H 3.513526 4.190605 4.507244 3.560114 2.786148 11 H 2.817488 3.624269 4.530874 4.163371 3.507509 12 H 2.758365 3.368822 2.783377 2.154493 1.104576 13 O 3.761908 4.310421 3.812595 2.459830 1.427094 14 C 4.876696 5.325147 4.500248 3.127629 2.390226 15 H 4.984449 5.599855 4.796783 3.647863 2.702758 16 H 5.740848 6.236524 5.480893 4.032286 3.301638 17 H 5.188091 5.330157 4.243569 2.882641 2.705914 18 H 3.356392 2.846306 2.177489 1.096975 2.154065 19 H 3.930246 3.502578 2.168816 1.096839 2.171798 20 H 2.793766 2.176137 1.099436 2.161004 2.811898 21 H 3.478009 2.189330 1.094531 2.157319 3.477892 22 H 2.151212 1.100918 2.139310 2.763583 3.334835 23 C 2.617348 1.571734 2.618825 3.980031 4.491638 24 C 3.954758 2.548686 3.038938 4.439728 5.364434 25 H 4.325547 2.881217 2.785367 4.209109 5.300500 26 H 4.205531 2.743238 3.266074 4.424214 5.446796 27 H 4.778759 3.505708 4.088372 5.522866 6.394038 28 C 3.088429 2.550014 3.952607 5.100722 5.378113 29 H 4.121162 3.508199 4.775900 6.044274 6.402868 30 H 3.368627 2.755551 4.184223 5.137088 5.479203 31 H 2.821995 2.871141 4.341077 5.346528 5.309240 32 C 3.141261 2.591613 3.192002 4.613047 4.937099 33 H 4.146008 3.539162 4.169275 5.641673 6.029294 34 H 2.846656 2.880014 3.612325 4.832840 4.808921 35 H 3.501513 2.858066 2.883859 4.309083 4.760248 36 H 1.098891 2.169303 2.777346 3.331132 2.777693 37 H 1.095070 2.189906 3.478003 3.939439 3.460641 6 7 8 9 10 6 C 0.000000 7 H 1.098546 0.000000 8 C 1.537090 2.133255 0.000000 9 H 2.205564 3.073379 1.095116 0.000000 10 H 2.172433 2.469763 1.092677 1.765608 0.000000 11 H 2.172956 2.455515 1.096359 1.767044 1.776719 12 H 2.151658 2.376372 3.487665 3.910739 3.732611 13 O 2.401807 2.649660 2.850627 3.268459 2.490320 14 C 3.667646 3.789941 4.261541 4.612147 3.842459 15 H 3.906710 3.803736 4.789965 5.283513 4.467446 16 H 4.392514 4.419901 4.714034 5.086647 4.060740 17 H 4.174686 4.515104 4.770191 4.894965 4.469485 18 H 2.817829 3.819705 2.879461 2.338138 3.184103 19 H 3.494049 4.279302 4.158455 3.922638 4.363739 20 H 3.392165 4.118490 4.510020 4.388085 5.188267 21 H 3.981157 4.968851 4.563534 4.024595 5.255641 22 H 2.802071 3.814672 2.860985 2.281298 3.835772 23 C 4.002446 4.764302 4.610668 4.314629 5.646051 24 C 5.137173 6.036289 5.550256 4.986826 6.529903 25 H 5.384796 6.301263 5.941590 5.376173 6.837853 26 H 5.183628 6.166849 5.296270 4.561448 6.235964 27 H 6.075338 6.912443 6.482390 5.941761 7.498134 28 C 4.477929 5.104268 4.785309 4.547028 5.877370 29 H 5.553873 6.149905 5.876272 5.603358 6.968314 30 H 4.510343 5.221326 4.456664 4.063148 5.526593 31 H 4.214236 4.626165 4.610804 4.620062 5.685903 32 C 4.598704 5.137247 5.569945 5.486786 6.555943 33 H 5.642774 6.160541 6.534402 6.401733 7.552946 34 H 4.305595 4.625400 5.400133 5.530541 6.359867 35 H 4.769624 5.333087 5.872523 5.771577 6.769463 36 H 2.160507 2.393721 3.491757 3.895339 4.308452 37 H 2.155945 2.487750 2.740094 3.104696 3.745237 11 12 13 14 15 11 H 0.000000 12 H 4.299117 0.000000 13 O 3.839034 2.065856 0.000000 14 C 5.245095 2.509975 1.411783 0.000000 15 H 5.681271 2.360633 2.086836 1.102268 0.000000 16 H 5.655956 3.537147 2.022135 1.093260 1.785940 17 H 5.823794 2.814887 2.099180 1.100136 1.782524 18 H 3.881856 3.056713 2.676914 3.512295 4.264013 19 H 5.186276 2.482954 2.736283 2.885798 3.404592 20 H 5.210218 2.603293 4.135030 4.598878 4.652812 21 H 5.296808 3.771263 4.607136 5.190794 5.581200 22 H 3.223952 3.986123 4.425380 5.561326 6.019770 23 C 4.775104 4.660405 5.848453 6.799257 6.974989 24 C 5.819492 5.618690 6.651425 7.505305 7.800985 25 H 6.378776 5.455682 6.573638 7.246070 7.518427 26 H 5.563156 5.901398 6.603387 7.531833 7.972255 27 H 6.636206 6.588202 7.706690 8.565220 8.815701 28 C 4.596285 5.650384 6.639265 7.761813 7.957807 29 H 5.651508 6.607919 7.695901 8.778189 8.942974 30 H 4.199417 5.950925 6.609800 7.820784 8.153618 31 H 4.266312 5.501713 6.534171 7.688391 7.787593 32 C 5.748968 4.749595 6.361850 7.125832 7.070841 33 H 6.625178 5.838175 7.453186 8.213773 8.148340 34 H 5.480494 4.507578 6.201789 6.986961 6.814848 35 H 6.232228 4.437857 6.173465 6.744377 6.642822 36 H 3.744298 2.559872 4.074412 4.969798 4.841277 37 H 2.537789 3.742945 4.548283 5.758637 5.865719 16 17 18 19 20 16 H 0.000000 17 H 1.779338 0.000000 18 H 4.205340 3.283585 0.000000 19 H 3.792013 2.281492 1.757205 0.000000 20 H 5.660482 4.332220 3.073027 2.469656 0.000000 21 H 6.127499 4.743806 2.485880 2.476588 1.756643 22 H 6.354113 5.565858 2.603995 3.761944 3.056116 23 C 7.752789 6.746097 4.287009 4.780147 2.882187 24 C 8.444648 7.248229 4.580384 5.054940 3.422902 25 H 8.216968 6.851974 4.468758 4.604645 3.005821 26 H 8.386879 7.264849 4.296626 5.080210 3.936894 27 H 9.517525 8.314865 5.673178 6.120235 4.342137 28 C 8.635264 7.858791 5.226170 6.033402 4.315249 29 H 9.677974 8.826597 6.188279 6.914713 5.038840 30 H 8.609216 7.924859 5.029625 6.119277 4.784845 31 H 8.538927 7.927391 5.553295 6.325303 4.590316 32 C 8.157587 7.075641 5.213870 5.242969 2.878903 33 H 9.249164 8.133305 6.189995 6.239459 3.866797 34 H 7.999855 7.090576 5.502478 5.519407 3.210406 35 H 7.814204 6.571755 5.047095 4.732706 2.280574 36 H 5.911012 5.282245 4.018077 4.143744 2.607278 37 H 6.538550 6.164204 4.188497 4.973966 3.798916 21 22 23 24 25 21 H 0.000000 22 H 2.486054 0.000000 23 C 2.841631 2.140920 0.000000 24 C 2.659143 2.721496 1.544773 0.000000 25 H 2.156075 3.209480 2.206026 1.094373 0.000000 26 H 2.771567 2.462319 2.195298 1.097234 1.771756 27 H 3.702347 3.681189 2.182253 1.096402 1.764726 28 C 4.229692 2.687241 1.544725 2.487830 3.465931 29 H 4.905195 3.665846 2.182377 2.674604 3.669299 30 H 4.378678 2.432829 2.194168 2.773886 3.811988 31 H 4.846167 3.140326 2.206831 3.467657 4.349792 32 C 3.522754 3.492315 1.543102 2.507187 2.736496 33 H 4.322335 4.305094 2.178830 2.715807 3.008806 34 H 4.201829 3.839091 2.201187 3.481568 3.776930 35 H 3.132102 3.841188 2.200838 2.787844 2.567623 36 H 3.788901 3.059224 2.878756 4.284990 4.515813 37 H 4.337238 2.510791 2.827850 4.249915 4.845620 26 27 28 29 30 26 H 0.000000 27 H 1.770259 0.000000 28 C 2.788802 2.661979 0.000000 29 H 3.082851 2.378767 1.096461 0.000000 30 H 2.625741 3.042106 1.097109 1.770311 0.000000 31 H 3.819276 3.668059 1.094085 1.764163 1.771488 32 C 3.477860 2.780608 2.508997 2.769142 3.479108 33 H 3.750166 2.535787 2.739419 2.544835 3.761951 34 H 4.352201 3.770154 2.769864 3.140446 3.777324 35 H 3.782917 3.188736 3.483669 3.773891 4.352016 36 H 4.772764 5.022091 3.508117 4.400094 4.062052 37 H 4.447199 4.916478 2.706590 3.729036 2.919360 31 32 33 34 35 31 H 0.000000 32 C 2.752949 0.000000 33 H 3.066339 1.096637 0.000000 34 H 2.562115 1.095192 1.765847 0.000000 35 H 3.781427 1.095481 1.765811 1.771685 0.000000 36 H 3.126319 2.818745 3.841622 2.271442 3.045791 37 H 2.153303 3.424584 4.263940 2.997941 4.060200 36 37 36 H 0.000000 37 H 1.756589 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.263490 0.950691 0.756936 2 6 0 0.994772 0.027210 -0.245965 3 6 0 0.226713 -1.310921 -0.337288 4 6 0 -1.256545 -1.104028 -0.690099 5 6 0 -1.948140 -0.170314 0.312525 6 6 0 -1.226145 1.186148 0.417050 7 1 0 -1.680476 1.718078 1.264067 8 6 0 -1.427996 2.068979 -0.824928 9 1 0 -0.989082 1.634683 -1.729373 10 1 0 -2.493829 2.218453 -1.013609 11 1 0 -0.961088 3.048798 -0.670156 12 1 0 -1.916935 -0.646075 1.308902 13 8 0 -3.310047 0.079921 -0.032713 14 6 0 -4.208764 -0.946484 0.330513 15 1 0 -4.230843 -1.099569 1.421875 16 1 0 -5.201872 -0.633615 -0.002755 17 1 0 -3.969964 -1.909704 -0.144336 18 1 0 -1.352292 -0.674818 -1.695070 19 1 0 -1.767581 -2.074175 -0.716754 20 1 0 0.292946 -1.839770 0.624320 21 1 0 0.679388 -1.970515 -1.084294 22 1 0 0.927232 0.498331 -1.238691 23 6 0 2.534367 -0.128320 0.029364 24 6 0 3.168074 -1.034422 -1.049393 25 1 0 2.830058 -2.072305 -0.970656 26 1 0 2.928883 -0.677812 -2.059116 27 1 0 4.259859 -1.038159 -0.948949 28 6 0 3.225210 1.250028 -0.065867 29 1 0 4.312850 1.136405 0.013857 30 1 0 3.011557 1.734950 -1.026518 31 1 0 2.910021 1.929909 0.731279 32 6 0 2.830597 -0.735118 1.416882 33 1 0 3.912518 -0.848165 1.555740 34 1 0 2.461761 -0.099826 2.229169 35 1 0 2.381300 -1.727358 1.533803 36 1 0 0.323606 0.506787 1.760379 37 1 0 0.758561 1.925412 0.820207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5493907 0.4174555 0.3795075 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 902.0359250601 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+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. NBasis= 243 RedAO= T EigKep= 2.47D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530552/Gau-29685.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000740 -0.000164 0.000302 Ang= -0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -546.957416078 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070818 0.000120433 0.000565756 2 6 0.000058024 -0.000484656 0.000060213 3 6 -0.000315451 0.000100020 -0.000513419 4 6 -0.000087041 -0.000394569 -0.000274074 5 6 -0.000322234 0.000750769 0.000190663 6 6 0.000717268 -0.000112733 0.000739441 7 1 -0.000077359 0.000036846 -0.000238950 8 6 0.000028553 -0.000187035 -0.000030043 9 1 -0.000123182 -0.000050348 0.000038564 10 1 -0.000084311 0.000329267 -0.000338774 11 1 -0.000156095 0.000199736 -0.000107504 12 1 0.000022379 -0.000467652 -0.000152541 13 8 0.000497362 0.000128457 -0.000086439 14 6 -0.000439950 -0.000479567 0.000361980 15 1 -0.000045340 -0.000098769 -0.000149167 16 1 0.000027768 0.000120567 -0.000333440 17 1 0.000041467 0.000341654 0.000210389 18 1 -0.000160515 0.000124398 0.000233748 19 1 0.000219193 -0.000136128 0.000047637 20 1 0.000151326 -0.000241458 -0.000069704 21 1 0.000010393 0.000139369 0.000231716 22 1 -0.000157682 0.000045513 0.000100751 23 6 0.000371697 0.000185461 -0.000089761 24 6 0.000015867 0.000106748 -0.000362094 25 1 0.000162488 -0.000172661 0.000242032 26 1 -0.000087599 0.000183595 0.000111102 27 1 0.000002240 -0.000122028 0.000190500 28 6 0.000571268 0.000178786 0.000072887 29 1 -0.000169815 -0.000106551 -0.000056057 30 1 -0.000136611 0.000168695 0.000022792 31 1 -0.000099546 -0.000050227 -0.000497549 32 6 -0.000103723 0.000581758 0.000091945 33 1 -0.000085459 -0.000183922 0.000028705 34 1 -0.000046166 -0.000095439 -0.000233438 35 1 0.000245196 -0.000095386 0.000068211 36 1 0.000026448 -0.000232834 -0.000045187 37 1 -0.000541679 -0.000130110 -0.000030889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000750769 RMS 0.000256713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000946895 RMS 0.000177985 Search for a local minimum. Step number 4 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.21D-04 DEPred=-1.25D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 1.4270D+00 5.8408D-01 Trust test= 9.70D-01 RLast= 1.95D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00195 0.00230 0.00230 0.00237 0.00273 Eigenvalues --- 0.00435 0.00466 0.00575 0.00851 0.01368 Eigenvalues --- 0.01821 0.01962 0.03331 0.03698 0.04000 Eigenvalues --- 0.04250 0.04310 0.04477 0.04545 0.04740 Eigenvalues --- 0.04785 0.04864 0.05008 0.05247 0.05268 Eigenvalues --- 0.05276 0.05325 0.05367 0.05416 0.05488 Eigenvalues --- 0.05491 0.05508 0.05635 0.05745 0.06092 Eigenvalues --- 0.06594 0.07694 0.08115 0.08212 0.08472 Eigenvalues --- 0.08942 0.09622 0.10120 0.10517 0.12544 Eigenvalues --- 0.14320 0.14449 0.14768 0.15691 0.15935 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16049 0.16264 0.16420 0.17341 Eigenvalues --- 0.17945 0.20203 0.25531 0.26550 0.26972 Eigenvalues --- 0.27104 0.27759 0.27822 0.27908 0.28317 Eigenvalues --- 0.28410 0.28571 0.29044 0.29536 0.31593 Eigenvalues --- 0.31667 0.31927 0.32011 0.32063 0.32095 Eigenvalues --- 0.32127 0.32137 0.32150 0.32154 0.32181 Eigenvalues --- 0.32184 0.32185 0.32187 0.32189 0.32232 Eigenvalues --- 0.32292 0.32299 0.32303 0.32316 0.32329 Eigenvalues --- 0.32397 0.32514 0.32973 0.41397 0.43658 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.02826909D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.05167 0.21845 -0.27011 Iteration 1 RMS(Cart)= 0.01588688 RMS(Int)= 0.00016106 Iteration 2 RMS(Cart)= 0.00018144 RMS(Int)= 0.00000745 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92353 -0.00058 0.00076 -0.00147 -0.00071 2.92282 R2 2.92143 0.00022 -0.00013 0.00030 0.00016 2.92159 R3 2.07660 0.00023 -0.00063 0.00117 0.00054 2.07714 R4 2.06938 0.00051 -0.00054 0.00161 0.00107 2.07045 R5 2.92074 -0.00033 0.00094 -0.00138 -0.00045 2.92029 R6 2.08043 0.00013 -0.00077 0.00085 0.00008 2.08052 R7 2.97015 -0.00095 0.00231 -0.00268 -0.00038 2.96977 R8 2.90756 -0.00016 -0.00046 -0.00079 -0.00125 2.90631 R9 2.07763 0.00029 -0.00043 0.00110 0.00067 2.07830 R10 2.06836 0.00024 -0.00075 0.00136 0.00061 2.06897 R11 2.90021 -0.00002 0.00165 -0.00161 0.00003 2.90024 R12 2.07298 0.00024 -0.00119 0.00194 0.00075 2.07373 R13 2.07272 0.00023 -0.00051 0.00116 0.00065 2.07338 R14 2.91054 -0.00014 0.00405 -0.00360 0.00045 2.91100 R15 2.08735 0.00046 -0.00230 0.00249 0.00020 2.08754 R16 2.69682 0.00005 0.00199 -0.00079 0.00120 2.69802 R17 2.07595 0.00023 -0.00092 0.00150 0.00058 2.07653 R18 2.90468 0.00035 0.00006 0.00086 0.00091 2.90559 R19 2.06947 0.00004 -0.00067 0.00108 0.00041 2.06988 R20 2.06486 0.00034 -0.00131 0.00180 0.00050 2.06536 R21 2.07182 0.00019 -0.00059 0.00094 0.00035 2.07217 R22 2.66788 -0.00040 0.00115 -0.00194 -0.00078 2.66710 R23 2.08298 0.00015 -0.00025 0.00088 0.00064 2.08362 R24 2.06596 0.00025 -0.00050 0.00091 0.00041 2.06637 R25 2.07896 0.00016 0.00002 0.00081 0.00082 2.07978 R26 2.91920 0.00018 0.00021 0.00048 0.00069 2.91989 R27 2.91911 -0.00001 0.00018 -0.00009 0.00009 2.91919 R28 2.91604 -0.00018 0.00017 -0.00027 -0.00010 2.91594 R29 2.06807 0.00028 -0.00088 0.00137 0.00049 2.06856 R30 2.07347 0.00022 -0.00058 0.00116 0.00058 2.07405 R31 2.07190 0.00015 -0.00046 0.00091 0.00045 2.07235 R32 2.07201 0.00014 -0.00046 0.00088 0.00042 2.07243 R33 2.07324 0.00020 -0.00059 0.00116 0.00056 2.07380 R34 2.06752 0.00051 -0.00099 0.00186 0.00088 2.06840 R35 2.07234 0.00019 -0.00047 0.00097 0.00049 2.07284 R36 2.06961 0.00025 -0.00061 0.00120 0.00059 2.07020 R37 2.07016 0.00027 -0.00057 0.00109 0.00051 2.07067 A1 1.98653 0.00010 0.00025 0.00119 0.00143 1.98796 A2 1.90177 -0.00016 -0.00002 -0.00091 -0.00092 1.90084 A3 1.93379 -0.00005 -0.00051 -0.00038 -0.00089 1.93291 A4 1.89125 0.00006 -0.00039 0.00052 0.00013 1.89138 A5 1.88889 0.00006 0.00039 0.00002 0.00041 1.88930 A6 1.85675 -0.00001 0.00029 -0.00053 -0.00024 1.85651 A7 1.89675 0.00000 0.00008 0.00078 0.00084 1.89758 A8 1.87560 0.00012 0.00141 -0.00095 0.00046 1.87606 A9 1.99164 -0.00043 -0.00116 -0.00127 -0.00243 1.98921 A10 1.86161 0.00003 0.00190 -0.00033 0.00157 1.86318 A11 1.99484 0.00031 -0.00163 0.00218 0.00056 1.99541 A12 1.83423 -0.00001 -0.00014 -0.00063 -0.00077 1.83346 A13 1.95647 0.00010 0.00090 -0.00003 0.00087 1.95734 A14 1.91223 -0.00003 -0.00107 0.00073 -0.00034 1.91189 A15 1.93536 0.00000 0.00005 0.00001 0.00006 1.93542 A16 1.90003 -0.00008 -0.00067 0.00016 -0.00050 1.89952 A17 1.89994 -0.00004 0.00153 -0.00190 -0.00038 1.89956 A18 1.85682 0.00004 -0.00082 0.00107 0.00026 1.85708 A19 1.94596 -0.00011 0.00244 -0.00206 0.00038 1.94634 A20 1.92498 -0.00005 0.00259 -0.00108 0.00154 1.92652 A21 1.91324 -0.00004 -0.00019 -0.00095 -0.00116 1.91208 A22 1.89771 0.00015 -0.00507 0.00355 -0.00153 1.89618 A23 1.92201 0.00003 0.00143 -0.00135 0.00007 1.92208 A24 1.85787 0.00002 -0.00138 0.00211 0.00073 1.85860 A25 1.94863 0.00006 0.00053 -0.00077 -0.00028 1.94836 A26 1.89075 -0.00014 0.00335 -0.00233 0.00099 1.89174 A27 1.95917 0.00028 -0.00305 0.00482 0.00177 1.96094 A28 1.88060 -0.00006 0.00348 -0.00417 -0.00072 1.87989 A29 1.88530 -0.00008 -0.00030 0.00067 0.00035 1.88565 A30 1.89727 -0.00006 -0.00380 0.00148 -0.00229 1.89498 A31 1.90972 -0.00014 0.00212 -0.00183 0.00029 1.91002 A32 1.87836 0.00001 -0.00065 -0.00036 -0.00101 1.87735 A33 1.97323 0.00002 -0.00010 0.00060 0.00050 1.97373 A34 1.85970 0.00004 -0.00077 0.00034 -0.00044 1.85927 A35 1.97082 0.00027 -0.00075 0.00233 0.00158 1.97240 A36 1.86563 -0.00020 0.00002 -0.00117 -0.00115 1.86448 A37 1.96808 -0.00005 -0.00036 -0.00040 -0.00078 1.96731 A38 1.92430 0.00024 -0.00229 0.00270 0.00040 1.92470 A39 1.92123 0.00017 -0.00107 0.00039 -0.00068 1.92056 A40 1.87820 0.00002 0.00038 0.00127 0.00164 1.87984 A41 1.87583 -0.00010 0.00029 -0.00076 -0.00048 1.87535 A42 1.89392 -0.00029 0.00335 -0.00342 -0.00007 1.89385 A43 2.00180 -0.00027 0.00314 -0.00346 -0.00032 2.00148 A44 1.94815 -0.00007 0.00005 0.00013 0.00017 1.94832 A45 1.86688 -0.00013 0.00279 -0.00452 -0.00174 1.86514 A46 1.96852 -0.00001 -0.00045 0.00097 0.00051 1.96903 A47 1.90009 -0.00009 0.00129 -0.00131 -0.00003 1.90006 A48 1.88610 0.00028 -0.00389 0.00453 0.00063 1.88673 A49 1.89248 0.00001 0.00043 -0.00000 0.00043 1.89291 A50 1.91511 0.00016 -0.00076 0.00157 0.00082 1.91593 A51 1.91664 -0.00036 0.00020 -0.00268 -0.00247 1.91416 A52 1.96543 0.00002 -0.00105 0.00059 -0.00046 1.96497 A53 1.87221 0.00022 0.00050 0.00088 0.00138 1.87359 A54 1.89496 -0.00010 0.00049 0.00056 0.00105 1.89600 A55 1.89701 0.00008 0.00071 -0.00089 -0.00019 1.89682 A56 1.95987 0.00016 -0.00083 0.00125 0.00041 1.96029 A57 1.94182 0.00002 -0.00087 0.00057 -0.00030 1.94151 A58 1.92466 0.00013 -0.00084 0.00095 0.00010 1.92476 A59 1.88295 -0.00005 -0.00005 0.00039 0.00034 1.88329 A60 1.87312 -0.00021 0.00226 -0.00271 -0.00045 1.87267 A61 1.87810 -0.00008 0.00053 -0.00064 -0.00012 1.87798 A62 1.92483 0.00016 -0.00096 0.00112 0.00016 1.92499 A63 1.94044 0.00009 -0.00090 0.00088 -0.00003 1.94041 A64 1.96138 -0.00002 -0.00088 0.00044 -0.00044 1.96094 A65 1.87826 -0.00008 0.00052 -0.00041 0.00011 1.87837 A66 1.87254 -0.00010 0.00204 -0.00188 0.00017 1.87271 A67 1.88305 -0.00006 0.00037 -0.00031 0.00006 1.88311 A68 1.92174 0.00009 -0.00079 0.00075 -0.00005 1.92169 A69 1.95427 0.00004 -0.00092 0.00067 -0.00025 1.95402 A70 1.95348 0.00004 -0.00084 0.00082 -0.00002 1.95345 A71 1.87354 -0.00009 0.00142 -0.00143 -0.00001 1.87353 A72 1.87313 -0.00006 0.00092 -0.00085 0.00006 1.87319 A73 1.88401 -0.00003 0.00042 -0.00012 0.00029 1.88430 D1 -0.97089 -0.00003 -0.00054 0.00420 0.00365 -0.96724 D2 1.03736 0.00007 0.00244 0.00371 0.00615 1.04351 D3 3.06364 -0.00011 0.00252 0.00159 0.00412 3.06775 D4 1.14182 -0.00000 -0.00090 0.00500 0.00410 1.14593 D5 -3.13312 0.00009 0.00209 0.00452 0.00661 -3.12651 D6 -1.10684 -0.00009 0.00217 0.00240 0.00457 -1.10227 D7 -3.10429 -0.00014 -0.00084 0.00360 0.00275 -3.10154 D8 -1.09605 -0.00004 0.00214 0.00312 0.00526 -1.09079 D9 0.93023 -0.00022 0.00222 0.00099 0.00322 0.93345 D10 0.97746 -0.00005 -0.00217 -0.00042 -0.00259 0.97488 D11 2.99158 -0.00007 -0.00233 -0.00117 -0.00350 2.98809 D12 -1.23539 -0.00031 -0.00279 -0.00250 -0.00529 -1.24068 D13 -1.14111 0.00005 -0.00202 -0.00042 -0.00244 -1.14356 D14 0.87301 0.00002 -0.00219 -0.00117 -0.00335 0.86965 D15 2.92921 -0.00021 -0.00265 -0.00250 -0.00514 2.92407 D16 3.13543 0.00000 -0.00236 -0.00008 -0.00244 3.13298 D17 -1.13364 -0.00002 -0.00253 -0.00083 -0.00336 -1.13699 D18 0.92257 -0.00026 -0.00299 -0.00216 -0.00514 0.91742 D19 0.95394 0.00009 0.00023 -0.00285 -0.00261 0.95133 D20 -1.15740 0.00015 0.00122 -0.00354 -0.00231 -1.15971 D21 3.08138 0.00011 0.00285 -0.00531 -0.00245 3.07893 D22 -1.06339 -0.00006 -0.00242 -0.00196 -0.00437 -1.06776 D23 3.10846 -0.00001 -0.00142 -0.00265 -0.00407 3.10439 D24 1.06406 -0.00004 0.00020 -0.00442 -0.00422 1.05984 D25 -3.08238 -0.00024 -0.00258 -0.00217 -0.00475 -3.08713 D26 1.08947 -0.00019 -0.00159 -0.00287 -0.00445 1.08502 D27 -0.95493 -0.00022 0.00003 -0.00463 -0.00459 -0.95953 D28 -3.11385 0.00001 0.00528 0.01518 0.02046 -3.09339 D29 -1.06005 0.00016 0.00556 0.01560 0.02115 -1.03890 D30 1.05649 0.00001 0.00590 0.01296 0.01886 1.07535 D31 0.97123 0.00011 0.00764 0.01329 0.02093 0.99216 D32 3.02503 0.00026 0.00792 0.01370 0.02163 3.04666 D33 -1.14162 0.00011 0.00826 0.01107 0.01933 -1.12228 D34 -1.06363 -0.00008 0.00628 0.01293 0.01922 -1.04441 D35 0.99016 0.00007 0.00656 0.01335 0.01991 1.01008 D36 3.10670 -0.00008 0.00690 0.01072 0.01762 3.12432 D37 -0.98135 -0.00000 0.00274 -0.00234 0.00041 -0.98095 D38 1.12881 0.00008 -0.00029 0.00004 -0.00023 1.12858 D39 -3.11422 0.00006 -0.00055 0.00141 0.00086 -3.11336 D40 1.13701 -0.00002 0.00152 -0.00132 0.00020 1.13721 D41 -3.03601 0.00006 -0.00151 0.00106 -0.00044 -3.03645 D42 -0.99585 0.00004 -0.00177 0.00243 0.00066 -0.99520 D43 -3.12892 -0.00004 0.00102 -0.00099 0.00002 -3.12890 D44 -1.01876 0.00004 -0.00201 0.00139 -0.00062 -1.01937 D45 1.02140 0.00002 -0.00228 0.00276 0.00048 1.02188 D46 0.97652 -0.00003 -0.00695 0.00734 0.00038 0.97691 D47 -1.09158 0.00011 -0.01354 0.01438 0.00081 -1.09077 D48 3.09651 0.00011 -0.00919 0.01110 0.00191 3.09842 D49 -1.14950 0.00000 -0.00840 0.00763 -0.00075 -1.15025 D50 3.06559 0.00013 -0.01499 0.01467 -0.00033 3.06526 D51 0.97049 0.00014 -0.01064 0.01139 0.00078 0.97127 D52 3.10433 -0.00013 -0.00459 0.00380 -0.00078 3.10355 D53 1.03623 0.00000 -0.01118 0.01084 -0.00036 1.03587 D54 -1.05887 0.00001 -0.00683 0.00756 0.00074 -1.05812 D55 -0.95559 0.00011 0.00635 -0.00541 0.00093 -0.95466 D56 -2.98161 0.00015 0.00647 -0.00425 0.00221 -2.97940 D57 1.25862 0.00023 0.00735 -0.00432 0.00302 1.26165 D58 1.11855 -0.00007 0.01285 -0.01134 0.00153 1.12008 D59 -0.90747 -0.00003 0.01297 -0.01017 0.00281 -0.90466 D60 -2.95041 0.00005 0.01385 -0.01024 0.00362 -2.94680 D61 -3.11782 -0.00023 0.01008 -0.01145 -0.00136 -3.11919 D62 1.13934 -0.00018 0.01020 -0.01029 -0.00009 1.13926 D63 -0.90360 -0.00011 0.01108 -0.01035 0.00072 -0.90288 D64 1.39679 -0.00022 -0.00581 -0.00659 -0.01239 1.38440 D65 -2.73053 -0.00001 -0.00742 -0.00391 -0.01132 -2.74185 D66 -0.69451 -0.00017 -0.00550 -0.00768 -0.01320 -0.70771 D67 1.05760 -0.00000 -0.02000 0.00545 -0.01454 1.04306 D68 -3.12586 0.00015 -0.02140 0.00870 -0.01269 -3.13856 D69 -1.03695 0.00004 -0.01937 0.00642 -0.01295 -1.04991 D70 -1.12250 -0.00005 -0.02219 0.00556 -0.01663 -1.13913 D71 0.97722 0.00011 -0.02359 0.00881 -0.01478 0.96244 D72 3.06613 -0.00000 -0.02157 0.00653 -0.01504 3.05109 D73 3.12124 -0.00011 -0.02085 0.00460 -0.01625 3.10499 D74 -1.06222 0.00004 -0.02225 0.00784 -0.01440 -1.07662 D75 1.02668 -0.00007 -0.02022 0.00556 -0.01466 1.01202 D76 1.07919 -0.00018 -0.01872 -0.01406 -0.03278 1.04642 D77 -3.12732 -0.00041 -0.01541 -0.01839 -0.03380 3.12207 D78 -1.04823 -0.00049 -0.01333 -0.02077 -0.03411 -1.08233 D79 -1.18945 -0.00014 0.00539 -0.00441 0.00098 -1.18846 D80 0.92311 -0.00007 0.00412 -0.00263 0.00149 0.92460 D81 3.00569 -0.00007 0.00366 -0.00245 0.00121 3.00690 D82 3.01245 0.00008 0.00528 -0.00259 0.00269 3.01514 D83 -1.15818 0.00015 0.00400 -0.00080 0.00320 -1.15498 D84 0.92440 0.00015 0.00354 -0.00063 0.00292 0.92732 D85 0.96536 -0.00007 0.00392 -0.00230 0.00162 0.96698 D86 3.07792 -0.00001 0.00264 -0.00052 0.00213 3.08005 D87 -1.12269 -0.00000 0.00219 -0.00034 0.00185 -1.12084 D88 -3.03190 -0.00015 -0.00350 -0.00249 -0.00599 -3.03789 D89 -0.94990 -0.00009 -0.00406 -0.00170 -0.00577 -0.95566 D90 1.16286 -0.00012 -0.00486 -0.00117 -0.00602 1.15684 D91 -0.95159 -0.00003 -0.00401 -0.00157 -0.00558 -0.95717 D92 1.13041 0.00003 -0.00457 -0.00079 -0.00536 1.12505 D93 -3.04001 0.00000 -0.00536 -0.00026 -0.00561 -3.04563 D94 1.09415 0.00001 -0.00279 -0.00091 -0.00370 1.09045 D95 -3.10703 0.00007 -0.00335 -0.00012 -0.00348 -3.11051 D96 -0.99427 0.00004 -0.00414 0.00041 -0.00373 -0.99800 D97 3.11720 0.00019 0.00090 0.00438 0.00528 3.12249 D98 -1.08302 0.00017 0.00156 0.00352 0.00508 -1.07794 D99 1.03528 0.00018 0.00082 0.00443 0.00525 1.04053 D100 0.99288 0.00004 0.00221 0.00161 0.00382 0.99671 D101 3.07584 0.00002 0.00287 0.00075 0.00362 3.07946 D102 -1.08904 0.00003 0.00213 0.00166 0.00379 -1.08525 D103 -1.03829 -0.00020 0.00097 0.00075 0.00171 -1.03658 D104 1.04467 -0.00022 0.00163 -0.00012 0.00151 1.04618 D105 -3.12022 -0.00021 0.00089 0.00079 0.00168 -3.11853 Item Value Threshold Converged? Maximum Force 0.000947 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.070230 0.001800 NO RMS Displacement 0.015900 0.001200 NO Predicted change in Energy=-4.808095D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038870 -0.008747 -0.000679 2 6 0 -0.001613 -0.019795 1.545522 3 6 0 1.473226 -0.050526 2.005981 4 6 0 2.294797 1.098173 1.397031 5 6 0 2.224865 1.089115 -0.136091 6 6 0 0.769721 1.144323 -0.638529 7 1 0 0.806028 0.964182 -1.721908 8 6 0 0.116485 2.521711 -0.437997 9 1 0 -0.001647 2.784034 0.618880 10 1 0 0.722509 3.300375 -0.908036 11 1 0 -0.880927 2.534442 -0.893428 12 1 0 2.670354 0.145900 -0.499688 13 8 0 2.935487 2.181902 -0.718535 14 6 0 4.334291 2.006376 -0.785596 15 1 0 4.604651 1.122559 -1.386852 16 1 0 4.743404 2.899428 -1.265990 17 1 0 4.799171 1.900390 0.206328 18 1 0 1.925589 2.065982 1.759321 19 1 0 3.337926 1.019152 1.727863 20 1 0 1.929969 -1.007404 1.713904 21 1 0 1.542777 0.004933 3.097213 22 1 0 -0.422844 0.936028 1.893493 23 6 0 -0.906800 -1.126330 2.198161 24 6 0 -0.851372 -1.006117 3.737619 25 1 0 0.132321 -1.268355 4.139863 26 1 0 -1.089025 0.013953 4.065611 27 1 0 -1.582522 -1.681332 4.198187 28 6 0 -2.376410 -0.913993 1.772163 29 1 0 -3.031600 -1.614370 2.304056 30 1 0 -2.714875 0.102702 2.008963 31 1 0 -2.526935 -1.077489 0.700412 32 6 0 -0.477995 -2.553948 1.799372 33 1 0 -1.122652 -3.292552 2.291378 34 1 0 -0.557606 -2.718894 0.719288 35 1 0 0.553581 -2.770040 2.099087 36 1 0 0.363220 -0.961375 -0.373517 37 1 0 -1.070735 0.054064 -0.363615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546689 0.000000 3 C 2.512939 1.545353 0.000000 4 C 2.936811 2.558398 1.537956 0.000000 5 C 2.519549 3.002450 2.540121 1.534743 0.000000 6 C 1.546040 2.592336 2.985970 2.543912 1.540433 7 H 2.150133 3.506650 3.920707 3.458636 2.131553 8 C 2.572664 3.226073 3.798707 3.184152 2.566855 9 H 2.860919 2.952985 3.483393 2.953184 2.898290 10 H 3.514723 4.191399 4.503732 3.554590 2.782560 11 H 2.823804 3.639477 4.542099 4.170646 3.508343 12 H 2.759134 3.368938 2.783895 2.155321 1.104680 13 O 3.763118 4.312770 3.813781 2.461823 1.427729 14 C 4.878662 5.323489 4.495490 3.122215 2.390167 15 H 4.976306 5.578661 4.763745 3.617461 2.688663 16 H 5.738347 6.240324 5.486536 4.041271 3.301052 17 H 5.205218 5.341168 4.255201 2.886731 2.720749 18 H 3.355771 2.847856 2.178320 1.097371 2.153236 19 H 3.930290 3.502168 2.167641 1.097185 2.172125 20 H 2.795252 2.175944 1.099791 2.160315 2.811554 21 H 3.478323 2.189406 1.094852 2.156694 3.477780 22 H 2.151261 1.100962 2.140332 2.767370 3.339612 23 C 2.614803 1.571535 2.618933 3.980006 4.490463 24 C 3.953452 2.549551 3.052127 4.450254 5.372044 25 H 4.331283 2.882265 2.799034 4.218991 5.312268 26 H 4.199769 2.744896 3.288064 4.443771 5.458218 27 H 4.776074 3.506652 4.099133 5.532244 6.399808 28 C 3.070266 2.547669 3.952207 5.099971 5.368948 29 H 4.104421 3.506974 4.777857 6.045750 6.394809 30 H 3.348445 2.755281 4.190904 5.144145 5.474970 31 H 2.797179 2.865341 4.331334 5.335530 5.288999 32 C 3.148185 2.591006 3.180735 4.603069 4.931874 33 H 4.148673 3.538922 4.163024 5.635360 6.024739 34 H 2.851726 2.876965 3.591664 4.813059 4.793198 35 H 3.519198 2.859812 2.872312 4.299743 4.762593 36 H 1.099175 2.168499 2.779167 3.332801 2.779676 37 H 1.095634 2.189356 3.478169 3.939142 3.461803 6 7 8 9 10 6 C 0.000000 7 H 1.098854 0.000000 8 C 1.537572 2.133025 0.000000 9 H 2.205615 3.073026 1.095334 0.000000 10 H 2.173343 2.475310 1.092940 1.767055 0.000000 11 H 2.173026 2.449064 1.096544 1.767061 1.777040 12 H 2.151402 2.374683 3.488629 3.917975 3.729820 13 O 2.402814 2.650320 2.853234 3.282986 2.486798 14 C 3.670275 3.796246 4.263365 4.623598 3.838540 15 H 3.907321 3.816659 4.795997 5.291639 4.476960 16 H 4.389106 4.410892 4.715572 5.107010 4.056659 17 H 4.185916 4.532083 4.767468 4.898865 4.452072 18 H 2.816943 3.819206 2.882491 2.351689 3.175834 19 H 3.494446 4.279538 4.162489 3.936673 4.358021 20 H 3.392645 4.117669 4.513763 4.393770 5.185507 21 H 3.981406 4.968590 4.567953 4.031226 5.251171 22 H 2.806552 3.818645 2.870734 2.284113 3.840643 23 C 4.001675 4.761404 4.615696 4.313279 5.647905 24 C 5.138385 6.036182 5.551404 4.981346 6.527257 25 H 5.390763 6.308603 5.943203 5.370021 6.833952 26 H 5.182818 6.163566 5.293826 4.553646 6.230521 27 H 6.075458 6.910242 6.484319 5.937179 7.496938 28 C 4.466121 5.085665 4.785749 4.543673 5.877725 29 H 5.542494 6.130637 5.876773 5.600571 6.968902 30 H 4.498510 5.201759 4.455986 4.059985 5.527169 31 H 4.194896 4.598337 4.608459 4.614660 5.684337 32 C 4.601887 5.140562 5.578669 5.487670 6.560821 33 H 5.643695 6.160037 6.541453 6.401468 7.556954 34 H 4.304638 4.624282 5.409034 5.531852 6.365412 35 H 4.781579 5.348659 5.884767 5.774688 6.776523 36 H 2.160888 2.392072 3.492409 3.891794 4.310140 37 H 2.156739 2.489080 2.739399 3.092084 3.748420 11 12 13 14 15 11 H 0.000000 12 H 4.297879 0.000000 13 O 3.836650 2.064823 0.000000 14 C 5.242993 2.512329 1.411367 0.000000 15 H 5.685811 2.341459 2.086855 1.102604 0.000000 16 H 5.648461 3.530817 2.020671 1.093478 1.786371 17 H 5.820223 2.847552 2.099510 1.100573 1.783559 18 H 3.890124 3.056879 2.678265 3.504568 4.238611 19 H 5.192879 2.483989 2.738395 2.878337 3.364035 20 H 5.219577 2.603510 4.135154 4.594684 4.615772 21 H 5.310176 3.772135 4.608555 5.184065 5.543556 22 H 3.245257 3.989924 4.433202 5.563586 6.005928 23 C 4.791643 4.657573 5.849332 6.796005 6.948807 24 C 5.829496 5.628895 6.660411 7.511702 7.782008 25 H 6.389206 5.474227 6.585291 7.255381 7.500853 26 H 5.566708 5.915429 6.617005 7.544290 7.960924 27 H 6.647520 6.595131 7.714346 8.570061 8.794065 28 C 4.607987 5.635114 6.633581 7.752689 7.928565 29 H 5.662327 6.593316 7.691156 8.769954 8.912123 30 H 4.207207 5.941034 6.609758 7.818200 8.133089 31 H 4.277349 5.472544 6.517292 7.667781 7.749607 32 C 5.771069 4.742042 6.357672 7.115947 7.035768 33 H 6.644944 5.830943 7.449679 8.205158 8.113235 34 H 5.504809 4.484715 6.187636 6.965881 6.770634 35 H 6.257035 4.442642 6.175290 6.740127 6.611753 36 H 3.746858 2.562195 4.076246 4.974610 4.833153 37 H 2.543424 3.744690 4.550108 5.762282 5.865042 16 17 18 19 20 16 H 0.000000 17 H 1.780142 0.000000 18 H 4.217489 3.270578 0.000000 19 H 3.804465 2.286238 1.758277 0.000000 20 H 5.662024 4.354351 3.073725 2.467684 0.000000 21 H 6.136746 4.749114 2.486851 2.475141 1.757353 22 H 6.366113 5.571891 2.609586 3.765334 3.056945 23 C 7.754474 6.759182 4.290206 4.779328 2.880262 24 C 8.461140 7.269555 4.589441 5.068634 3.439663 25 H 8.237460 6.877001 4.472203 4.618045 3.030662 26 H 8.412441 7.288592 4.314823 5.106211 3.960811 27 H 9.531942 8.336047 5.683069 6.132367 4.354703 28 C 8.629270 7.865212 5.233317 6.032632 4.307786 29 H 9.673174 8.836005 6.198020 6.916524 5.033275 30 H 8.612369 7.933603 5.044868 6.128238 4.784764 31 H 8.517067 7.923618 5.552268 6.312540 4.571222 32 C 8.148543 7.087129 5.207934 5.228136 2.863109 33 H 9.241541 8.147519 6.187790 6.229374 3.856666 34 H 7.975435 7.091965 5.490261 5.492302 3.179070 35 H 7.811608 6.589423 5.038349 4.716817 2.269295 36 H 5.906633 5.310704 4.019314 4.145740 2.610392 37 H 6.535640 6.179770 4.187199 4.974130 3.800924 21 22 23 24 25 21 H 0.000000 22 H 2.485869 0.000000 23 C 2.844025 2.140177 0.000000 24 C 2.676618 2.712261 1.545139 0.000000 25 H 2.167433 3.195887 2.206842 1.094632 0.000000 26 H 2.804328 2.451962 2.195637 1.097543 1.772431 27 H 3.717946 3.675192 2.182826 1.096640 1.764834 28 C 4.237948 2.693273 1.544770 2.489427 3.467753 29 H 4.916926 3.671335 2.182699 2.679267 3.674277 30 H 4.395616 2.441551 2.194414 2.773153 3.811438 31 H 4.845498 3.147205 2.206916 3.469472 4.351770 32 C 3.509384 3.491681 1.543049 2.508385 2.739185 33 H 4.315934 4.304525 2.178944 2.719006 3.014835 34 H 4.181551 3.841273 2.201196 3.482848 3.778942 35 H 3.110505 3.838048 2.200979 2.787491 2.568518 36 H 3.790920 3.058982 2.872924 4.287036 4.529697 37 H 4.337072 2.508418 2.825403 4.241724 4.845354 26 27 28 29 30 26 H 0.000000 27 H 1.770623 0.000000 28 C 2.788969 2.665457 0.000000 29 H 3.086764 2.385800 1.096683 0.000000 30 H 2.623179 3.042647 1.097406 1.770800 0.000000 31 H 3.818822 3.673006 1.094550 1.764824 1.772140 32 C 3.478982 2.781322 2.508820 2.767384 3.479275 33 H 3.752601 2.538392 2.738437 2.541759 3.760676 34 H 4.353015 3.772231 2.770246 3.138808 3.778687 35 H 3.783648 3.186603 3.483767 3.772414 4.352421 36 H 4.771388 5.020431 3.480196 4.372712 4.035237 37 H 4.429446 4.907500 2.683927 3.707443 2.886985 31 32 33 34 35 31 H 0.000000 32 C 2.754234 0.000000 33 H 3.067522 1.096899 0.000000 34 H 2.563752 1.095503 1.766303 0.000000 35 H 3.782935 1.095752 1.766281 1.772342 0.000000 36 H 3.085418 2.822301 3.839775 2.265175 3.069410 37 H 2.129104 3.439707 4.272180 3.020807 4.083977 36 37 36 H 0.000000 37 H 1.757112 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.266218 0.952283 0.751492 2 6 0 0.995548 0.026150 -0.249807 3 6 0 0.225879 -1.310857 -0.340035 4 6 0 -1.257377 -1.103543 -0.689722 5 6 0 -1.947051 -0.169308 0.313768 6 6 0 -1.224532 1.187335 0.415850 7 1 0 -1.675872 1.718760 1.265179 8 6 0 -1.431011 2.073039 -0.823918 9 1 0 -0.981293 1.647483 -1.727474 10 1 0 -2.497798 2.211466 -1.017109 11 1 0 -0.975859 3.057501 -0.662427 12 1 0 -1.913982 -0.643512 1.310940 13 8 0 -3.311062 0.080659 -0.025935 14 6 0 -4.205248 -0.952409 0.327844 15 1 0 -4.199786 -1.140350 1.414299 16 1 0 -5.204622 -0.622397 0.031131 17 1 0 -3.985282 -1.901320 -0.184449 18 1 0 -1.356691 -0.673817 -1.694558 19 1 0 -1.768033 -2.074336 -0.714311 20 1 0 0.293328 -1.839828 0.621827 21 1 0 0.676523 -1.971048 -1.088212 22 1 0 0.931438 0.496867 -1.243001 23 6 0 2.534211 -0.130128 0.029144 24 6 0 3.176300 -1.014613 -1.063040 25 1 0 2.840763 -2.054978 -1.005810 26 1 0 2.941854 -0.639231 -2.067392 27 1 0 4.267759 -1.017722 -0.956614 28 6 0 3.218014 1.253443 -0.037646 29 1 0 4.305740 1.144786 0.050439 30 1 0 3.010242 1.752667 -0.992584 31 1 0 2.891106 1.918673 0.767736 32 6 0 2.825658 -0.759411 1.407571 33 1 0 3.907691 -0.867326 1.551606 34 1 0 2.446970 -0.140815 2.228584 35 1 0 2.382545 -1.756932 1.503869 36 1 0 0.329645 0.510936 1.756169 37 1 0 0.762452 1.927305 0.810642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5472877 0.4177181 0.3795168 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 901.9884675023 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+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. NBasis= 243 RedAO= T EigKep= 2.47D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530552/Gau-29685.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003444 0.000095 -0.000257 Ang= -0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -546.957459873 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033223 0.000085528 0.000201895 2 6 -0.000052471 -0.000453224 0.000121427 3 6 -0.000436308 -0.000179556 -0.000274757 4 6 0.000305060 0.000102870 -0.000412631 5 6 -0.000305296 0.000907851 0.000002671 6 6 0.000736431 -0.000011957 0.000262155 7 1 -0.000000920 0.000086358 -0.000063865 8 6 0.000044482 -0.000418158 0.000156274 9 1 -0.000008396 0.000048222 -0.000059792 10 1 -0.000175979 0.000193952 -0.000218649 11 1 -0.000043925 0.000191787 -0.000031088 12 1 -0.000004918 -0.000509390 0.000025298 13 8 -0.000108245 -0.000393720 0.000116834 14 6 -0.000143300 -0.000257269 0.000307587 15 1 -0.000065559 0.000078748 -0.000043832 16 1 0.000154051 -0.000022245 -0.000197274 17 1 -0.000050469 0.000282596 -0.000048842 18 1 -0.000101530 -0.000117598 0.000315408 19 1 0.000009307 -0.000019371 -0.000019318 20 1 0.000055915 0.000027756 0.000004813 21 1 -0.000066909 -0.000006057 0.000163489 22 1 -0.000024020 0.000132962 0.000032919 23 6 0.000252429 0.000313517 -0.000239625 24 6 -0.000016295 0.000130327 -0.000474171 25 1 0.000115277 -0.000062721 0.000118431 26 1 -0.000016792 -0.000023643 0.000040181 27 1 0.000087916 -0.000041561 0.000116664 28 6 0.000257263 -0.000012249 0.000242256 29 1 -0.000103849 0.000018805 -0.000064004 30 1 -0.000080786 0.000015560 -0.000055697 31 1 -0.000158584 -0.000121977 -0.000000942 32 6 -0.000087495 0.000383724 0.000163099 33 1 0.000020767 -0.000082304 -0.000058143 34 1 -0.000000713 -0.000101769 -0.000032668 35 1 0.000010099 -0.000104188 0.000008297 36 1 -0.000013627 -0.000058297 -0.000085660 37 1 0.000050611 -0.000003309 -0.000018738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000907851 RMS 0.000204577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000478311 RMS 0.000118552 Search for a local minimum. Step number 5 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -4.38D-05 DEPred=-4.81D-05 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.4270D+00 3.0531D-01 Trust test= 9.11D-01 RLast= 1.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00175 0.00230 0.00233 0.00254 0.00334 Eigenvalues --- 0.00428 0.00460 0.00528 0.00651 0.01376 Eigenvalues --- 0.01849 0.01946 0.03337 0.03683 0.04007 Eigenvalues --- 0.04251 0.04388 0.04495 0.04608 0.04782 Eigenvalues --- 0.04854 0.04897 0.05001 0.05247 0.05268 Eigenvalues --- 0.05273 0.05328 0.05363 0.05483 0.05492 Eigenvalues --- 0.05493 0.05590 0.05613 0.05737 0.06100 Eigenvalues --- 0.06620 0.07981 0.08145 0.08256 0.08523 Eigenvalues --- 0.09066 0.09685 0.10035 0.10511 0.12754 Eigenvalues --- 0.14311 0.14492 0.15220 0.15835 0.15917 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16106 0.16236 0.16737 0.17401 Eigenvalues --- 0.18890 0.20172 0.25607 0.26583 0.27051 Eigenvalues --- 0.27113 0.27590 0.27821 0.28089 0.28292 Eigenvalues --- 0.28540 0.28565 0.28881 0.29317 0.31171 Eigenvalues --- 0.31652 0.31929 0.32008 0.32063 0.32092 Eigenvalues --- 0.32124 0.32137 0.32141 0.32159 0.32182 Eigenvalues --- 0.32185 0.32186 0.32188 0.32190 0.32234 Eigenvalues --- 0.32269 0.32295 0.32304 0.32311 0.32321 Eigenvalues --- 0.32388 0.32971 0.33907 0.42248 0.43422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-6.37709435D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13728 0.12373 -0.19511 -0.06590 Iteration 1 RMS(Cart)= 0.01319589 RMS(Int)= 0.00027430 Iteration 2 RMS(Cart)= 0.00029085 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92282 -0.00015 0.00046 -0.00090 -0.00045 2.92237 R2 2.92159 0.00007 -0.00038 0.00072 0.00035 2.92194 R3 2.07714 0.00007 -0.00000 0.00045 0.00044 2.07758 R4 2.07045 -0.00004 -0.00002 0.00042 0.00040 2.07085 R5 2.92029 -0.00034 0.00036 -0.00140 -0.00104 2.91926 R6 2.08052 0.00014 -0.00030 0.00055 0.00024 2.08076 R7 2.96977 -0.00048 0.00226 -0.00291 -0.00065 2.96912 R8 2.90631 0.00012 -0.00101 0.00009 -0.00092 2.90540 R9 2.07830 -0.00000 0.00003 0.00030 0.00033 2.07863 R10 2.06897 0.00016 0.00003 0.00067 0.00070 2.06967 R11 2.90024 -0.00016 0.00051 -0.00086 -0.00035 2.89989 R12 2.07373 0.00003 0.00013 0.00038 0.00051 2.07424 R13 2.07338 0.00000 0.00012 0.00026 0.00037 2.07375 R14 2.91100 -0.00039 0.00133 -0.00169 -0.00036 2.91064 R15 2.08754 0.00042 -0.00106 0.00178 0.00072 2.08827 R16 2.69802 -0.00040 0.00145 -0.00102 0.00043 2.69845 R17 2.07653 0.00005 -0.00000 0.00040 0.00040 2.07693 R18 2.90559 0.00007 0.00017 0.00056 0.00073 2.90632 R19 2.06988 -0.00004 0.00025 -0.00006 0.00020 2.07008 R20 2.06536 0.00014 -0.00036 0.00078 0.00042 2.06578 R21 2.07217 0.00005 -0.00012 0.00037 0.00025 2.07242 R22 2.66710 -0.00011 -0.00010 -0.00056 -0.00066 2.66644 R23 2.08362 -0.00006 0.00031 -0.00001 0.00030 2.08392 R24 2.06637 0.00013 -0.00018 0.00061 0.00043 2.06680 R25 2.07978 -0.00009 0.00052 -0.00013 0.00040 2.08018 R26 2.91989 -0.00019 0.00032 -0.00041 -0.00008 2.91981 R27 2.91919 0.00004 0.00012 0.00008 0.00020 2.91939 R28 2.91594 -0.00013 0.00033 -0.00060 -0.00026 2.91568 R29 2.06856 0.00016 -0.00019 0.00074 0.00056 2.06911 R30 2.07405 -0.00001 0.00006 0.00023 0.00029 2.07434 R31 2.07235 0.00002 0.00007 0.00021 0.00028 2.07263 R32 2.07243 0.00002 0.00007 0.00021 0.00027 2.07270 R33 2.07380 0.00003 0.00008 0.00029 0.00037 2.07417 R34 2.06840 0.00004 -0.00026 0.00068 0.00042 2.06882 R35 2.07284 0.00002 0.00005 0.00025 0.00030 2.07314 R36 2.07020 0.00005 0.00001 0.00040 0.00041 2.07061 R37 2.07067 0.00003 -0.00011 0.00038 0.00027 2.07095 A1 1.98796 0.00010 0.00024 0.00083 0.00106 1.98902 A2 1.90084 -0.00005 0.00001 -0.00021 -0.00020 1.90064 A3 1.93291 0.00004 -0.00032 -0.00007 -0.00039 1.93252 A4 1.89138 -0.00006 0.00038 -0.00029 0.00009 1.89147 A5 1.88930 -0.00004 -0.00072 0.00037 -0.00034 1.88896 A6 1.85651 -0.00001 0.00044 -0.00074 -0.00030 1.85621 A7 1.89758 -0.00011 0.00019 0.00035 0.00053 1.89811 A8 1.87606 0.00000 0.00028 0.00025 0.00053 1.87659 A9 1.98921 0.00030 0.00032 0.00046 0.00078 1.98999 A10 1.86318 0.00007 0.00050 -0.00006 0.00044 1.86361 A11 1.99541 -0.00024 -0.00052 -0.00105 -0.00156 1.99384 A12 1.83346 -0.00003 -0.00073 0.00008 -0.00065 1.83281 A13 1.95734 0.00007 0.00093 -0.00013 0.00080 1.95814 A14 1.91189 -0.00002 -0.00090 0.00092 0.00003 1.91192 A15 1.93542 -0.00004 0.00030 -0.00082 -0.00052 1.93490 A16 1.89952 0.00001 -0.00076 0.00010 -0.00066 1.89886 A17 1.89956 -0.00005 0.00052 -0.00030 0.00022 1.89977 A18 1.85708 0.00001 -0.00016 0.00025 0.00010 1.85717 A19 1.94634 -0.00010 0.00108 -0.00210 -0.00102 1.94532 A20 1.92652 -0.00019 0.00238 -0.00177 0.00061 1.92713 A21 1.91208 0.00004 -0.00056 -0.00029 -0.00085 1.91122 A22 1.89618 0.00024 -0.00357 0.00406 0.00048 1.89666 A23 1.92208 0.00002 0.00052 -0.00035 0.00017 1.92225 A24 1.85860 -0.00001 0.00011 0.00061 0.00071 1.85931 A25 1.94836 0.00012 -0.00140 0.00170 0.00028 1.94864 A26 1.89174 -0.00019 0.00343 -0.00408 -0.00066 1.89108 A27 1.96094 0.00021 -0.00092 0.00362 0.00270 1.96364 A28 1.87989 -0.00001 0.00179 -0.00288 -0.00110 1.87879 A29 1.88565 -0.00019 -0.00063 0.00069 0.00005 1.88570 A30 1.89498 0.00005 -0.00218 0.00068 -0.00149 1.89349 A31 1.91002 -0.00007 0.00023 0.00047 0.00069 1.91071 A32 1.87735 0.00001 0.00020 -0.00107 -0.00087 1.87648 A33 1.97373 -0.00003 -0.00042 0.00030 -0.00013 1.97359 A34 1.85927 0.00002 0.00018 -0.00044 -0.00026 1.85900 A35 1.97240 0.00016 -0.00105 0.00274 0.00169 1.97408 A36 1.86448 -0.00009 0.00098 -0.00231 -0.00133 1.86315 A37 1.96731 0.00004 -0.00095 0.00067 -0.00029 1.96702 A38 1.92470 0.00020 -0.00097 0.00175 0.00077 1.92547 A39 1.92056 0.00017 -0.00115 0.00092 -0.00024 1.92032 A40 1.87984 -0.00007 0.00099 0.00042 0.00140 1.88124 A41 1.87535 -0.00010 0.00019 -0.00077 -0.00059 1.87477 A42 1.89385 -0.00028 0.00212 -0.00323 -0.00111 1.89274 A43 2.00148 -0.00000 0.00073 -0.00061 0.00011 2.00159 A44 1.94832 -0.00008 0.00040 -0.00048 -0.00008 1.94824 A45 1.86514 0.00015 -0.00075 0.00014 -0.00062 1.86452 A46 1.96903 -0.00004 0.00036 0.00002 0.00038 1.96941 A47 1.90006 -0.00016 0.00088 -0.00158 -0.00070 1.89936 A48 1.88673 0.00020 -0.00141 0.00237 0.00096 1.88770 A49 1.89291 -0.00008 0.00060 -0.00062 -0.00002 1.89289 A50 1.91593 -0.00022 -0.00060 -0.00121 -0.00181 1.91411 A51 1.91416 0.00018 0.00032 0.00050 0.00081 1.91497 A52 1.96497 0.00006 0.00023 0.00002 0.00025 1.96522 A53 1.87359 0.00005 -0.00046 0.00117 0.00070 1.87429 A54 1.89600 0.00004 0.00035 -0.00035 -0.00001 1.89600 A55 1.89682 -0.00011 0.00014 -0.00006 0.00008 1.89690 A56 1.96029 0.00004 -0.00032 0.00048 0.00015 1.96044 A57 1.94151 0.00004 -0.00071 0.00057 -0.00014 1.94137 A58 1.92476 0.00014 -0.00035 0.00092 0.00056 1.92532 A59 1.88329 -0.00004 0.00022 -0.00010 0.00011 1.88340 A60 1.87267 -0.00013 0.00101 -0.00169 -0.00067 1.87200 A61 1.87798 -0.00006 0.00026 -0.00031 -0.00005 1.87793 A62 1.92499 0.00011 -0.00068 0.00084 0.00016 1.92514 A63 1.94041 0.00009 -0.00060 0.00101 0.00040 1.94081 A64 1.96094 0.00013 -0.00032 0.00058 0.00025 1.96120 A65 1.87837 -0.00009 0.00024 -0.00046 -0.00022 1.87815 A66 1.87271 -0.00018 0.00099 -0.00173 -0.00074 1.87197 A67 1.88311 -0.00009 0.00048 -0.00039 0.00009 1.88320 A68 1.92169 0.00009 -0.00049 0.00060 0.00011 1.92180 A69 1.95402 0.00009 -0.00052 0.00062 0.00010 1.95412 A70 1.95345 0.00010 -0.00034 0.00075 0.00042 1.95387 A71 1.87353 -0.00011 0.00064 -0.00109 -0.00045 1.87308 A72 1.87319 -0.00010 0.00039 -0.00071 -0.00032 1.87287 A73 1.88430 -0.00008 0.00042 -0.00032 0.00010 1.88440 D1 -0.96724 -0.00001 0.00141 0.00239 0.00381 -0.96343 D2 1.04351 0.00002 0.00224 0.00263 0.00487 1.04837 D3 3.06775 0.00016 0.00170 0.00315 0.00485 3.07260 D4 1.14593 -0.00006 0.00207 0.00242 0.00449 1.15041 D5 -3.12651 -0.00003 0.00289 0.00266 0.00554 -3.12097 D6 -1.10227 0.00011 0.00235 0.00318 0.00553 -1.09674 D7 -3.10154 -0.00007 0.00242 0.00136 0.00378 -3.09776 D8 -1.09079 -0.00004 0.00324 0.00159 0.00484 -1.08595 D9 0.93345 0.00010 0.00271 0.00212 0.00483 0.93828 D10 0.97488 -0.00005 0.00095 -0.00478 -0.00383 0.97104 D11 2.98809 -0.00006 0.00139 -0.00564 -0.00425 2.98383 D12 -1.24068 -0.00018 0.00249 -0.00901 -0.00652 -1.24721 D13 -1.14356 -0.00001 0.00051 -0.00485 -0.00434 -1.14789 D14 0.86965 -0.00002 0.00095 -0.00571 -0.00476 0.86489 D15 2.92407 -0.00014 0.00205 -0.00908 -0.00703 2.91704 D16 3.13298 0.00005 0.00017 -0.00402 -0.00386 3.12912 D17 -1.13699 0.00004 0.00061 -0.00488 -0.00428 -1.14127 D18 0.91742 -0.00008 0.00170 -0.00825 -0.00655 0.91087 D19 0.95133 0.00005 -0.00256 0.00197 -0.00059 0.95074 D20 -1.15971 -0.00000 -0.00160 0.00130 -0.00030 -1.16001 D21 3.07893 0.00001 -0.00103 0.00091 -0.00012 3.07881 D22 -1.06776 0.00006 -0.00324 0.00154 -0.00170 -1.06946 D23 3.10439 0.00001 -0.00227 0.00086 -0.00141 3.10298 D24 1.05984 0.00002 -0.00171 0.00047 -0.00124 1.05861 D25 -3.08713 0.00018 -0.00238 0.00206 -0.00032 -3.08745 D26 1.08502 0.00013 -0.00142 0.00138 -0.00003 1.08499 D27 -0.95953 0.00014 -0.00085 0.00099 0.00014 -0.95938 D28 -3.09339 -0.00014 0.00399 -0.00366 0.00033 -3.09306 D29 -1.03890 -0.00011 0.00326 -0.00267 0.00059 -1.03831 D30 1.07535 -0.00008 0.00382 -0.00238 0.00144 1.07678 D31 0.99216 -0.00005 0.00390 -0.00364 0.00026 0.99243 D32 3.04666 -0.00002 0.00317 -0.00264 0.00053 3.04718 D33 -1.12228 0.00001 0.00373 -0.00235 0.00137 -1.12091 D34 -1.04441 0.00000 0.00403 -0.00306 0.00097 -1.04344 D35 1.01008 0.00004 0.00330 -0.00206 0.00124 1.01131 D36 3.12432 0.00006 0.00386 -0.00178 0.00208 3.12641 D37 -0.98095 -0.00002 0.00123 -0.00281 -0.00157 -0.98252 D38 1.12858 0.00009 -0.00095 -0.00029 -0.00123 1.12735 D39 -3.11336 -0.00001 0.00024 -0.00076 -0.00051 -3.11387 D40 1.13721 0.00002 0.00019 -0.00166 -0.00147 1.13574 D41 -3.03645 0.00013 -0.00199 0.00086 -0.00113 -3.03758 D42 -0.99520 0.00003 -0.00080 0.00039 -0.00041 -0.99561 D43 -3.12890 0.00001 -0.00013 -0.00147 -0.00160 -3.13050 D44 -1.01937 0.00012 -0.00231 0.00105 -0.00126 -1.02063 D45 1.02188 0.00003 -0.00112 0.00058 -0.00054 1.02133 D46 0.97691 -0.00004 -0.00010 0.00128 0.00118 0.97809 D47 -1.09077 0.00002 -0.00361 0.00639 0.00277 -1.08800 D48 3.09842 -0.00004 -0.00262 0.00601 0.00339 3.10181 D49 -1.15025 0.00010 -0.00138 0.00212 0.00074 -1.14951 D50 3.06526 0.00016 -0.00489 0.00723 0.00234 3.06760 D51 0.97127 0.00009 -0.00390 0.00685 0.00296 0.97422 D52 3.10355 -0.00004 0.00027 -0.00076 -0.00048 3.10306 D53 1.03587 0.00002 -0.00324 0.00436 0.00111 1.03698 D54 -1.05812 -0.00004 -0.00225 0.00398 0.00173 -1.05639 D55 -0.95466 0.00007 -0.00091 0.00198 0.00107 -0.95359 D56 -2.97940 0.00009 -0.00136 0.00324 0.00188 -2.97752 D57 1.26165 0.00010 -0.00209 0.00483 0.00273 1.26438 D58 1.12008 -0.00010 0.00358 -0.00384 -0.00026 1.11982 D59 -0.90466 -0.00009 0.00313 -0.00258 0.00055 -0.90411 D60 -2.94680 -0.00008 0.00239 -0.00099 0.00140 -2.94539 D61 -3.11919 -0.00015 0.00164 -0.00420 -0.00256 -3.12175 D62 1.13926 -0.00013 0.00119 -0.00294 -0.00175 1.13751 D63 -0.90288 -0.00012 0.00046 -0.00135 -0.00090 -0.90378 D64 1.38440 -0.00020 -0.00545 -0.01207 -0.01752 1.36688 D65 -2.74185 -0.00004 -0.00831 -0.00702 -0.01533 -2.75718 D66 -0.70771 -0.00013 -0.00770 -0.00969 -0.01739 -0.72510 D67 1.04306 0.00005 -0.02048 0.01553 -0.00495 1.03811 D68 -3.13856 0.00013 -0.02055 0.01775 -0.00281 -3.14137 D69 -1.04991 0.00003 -0.01928 0.01543 -0.00385 -1.05376 D70 -1.13913 0.00003 -0.01958 0.01242 -0.00716 -1.14629 D71 0.96244 0.00012 -0.01965 0.01463 -0.00502 0.95741 D72 3.05109 0.00002 -0.01838 0.01232 -0.00606 3.04502 D73 3.10499 -0.00002 -0.01984 0.01290 -0.00694 3.09805 D74 -1.07662 0.00006 -0.01991 0.01511 -0.00480 -1.08143 D75 1.01202 -0.00004 -0.01863 0.01279 -0.00584 1.00618 D76 1.04642 -0.00013 -0.02198 -0.01620 -0.03817 1.00825 D77 3.12207 -0.00027 -0.02115 -0.01830 -0.03944 3.08262 D78 -1.08233 -0.00030 -0.02069 -0.01896 -0.03965 -1.12198 D79 -1.18846 0.00006 0.00212 0.00644 0.00855 -1.17991 D80 0.92460 0.00006 0.00166 0.00705 0.00871 0.93331 D81 3.00690 0.00010 0.00129 0.00763 0.00892 3.01581 D82 3.01514 -0.00007 0.00234 0.00583 0.00818 3.02332 D83 -1.15498 -0.00006 0.00188 0.00645 0.00833 -1.14665 D84 0.92732 -0.00003 0.00151 0.00703 0.00854 0.93586 D85 0.96698 0.00002 0.00225 0.00546 0.00770 0.97468 D86 3.08005 0.00002 0.00179 0.00607 0.00786 3.08790 D87 -1.12084 0.00006 0.00142 0.00665 0.00806 -1.11278 D88 -3.03789 0.00009 0.00278 0.00650 0.00928 -3.02861 D89 -0.95566 0.00011 0.00224 0.00712 0.00936 -0.94630 D90 1.15684 0.00015 0.00220 0.00773 0.00994 1.16678 D91 -0.95717 -0.00004 0.00197 0.00600 0.00797 -0.94920 D92 1.12505 -0.00003 0.00143 0.00662 0.00805 1.13310 D93 -3.04563 0.00002 0.00139 0.00724 0.00863 -3.03700 D94 1.09045 -0.00003 0.00220 0.00619 0.00839 1.09884 D95 -3.11051 -0.00001 0.00166 0.00681 0.00847 -3.10204 D96 -0.99800 0.00003 0.00162 0.00743 0.00905 -0.98895 D97 3.12249 -0.00012 0.00342 0.00207 0.00549 3.12797 D98 -1.07794 -0.00014 0.00356 0.00150 0.00506 -1.07289 D99 1.04053 -0.00011 0.00348 0.00208 0.00555 1.04608 D100 0.99671 0.00009 0.00378 0.00383 0.00762 1.00432 D101 3.07946 0.00006 0.00392 0.00326 0.00719 3.08664 D102 -1.08525 0.00009 0.00384 0.00384 0.00768 -1.07757 D103 -1.03658 0.00008 0.00407 0.00267 0.00674 -1.02984 D104 1.04618 0.00005 0.00421 0.00210 0.00631 1.05248 D105 -3.11853 0.00008 0.00413 0.00268 0.00680 -3.11173 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.105520 0.001800 NO RMS Displacement 0.013210 0.001200 NO Predicted change in Energy=-2.993826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044378 -0.003655 -0.001225 2 6 0 -0.003152 -0.019105 1.544600 3 6 0 1.472077 -0.052344 2.001783 4 6 0 2.294289 1.096133 1.394509 5 6 0 2.222771 1.088332 -0.138360 6 6 0 0.767553 1.147013 -0.639610 7 1 0 0.802772 0.965555 -1.723021 8 6 0 0.116316 2.526217 -0.442122 9 1 0 -0.007450 2.787930 0.614368 10 1 0 0.725530 3.304171 -0.909720 11 1 0 -0.878833 2.541063 -0.902726 12 1 0 2.664640 0.143161 -0.502460 13 8 0 2.936685 2.177309 -0.724461 14 6 0 4.336300 2.005424 -0.774583 15 1 0 4.614271 1.094816 -1.331013 16 1 0 4.743763 2.876021 -1.296337 17 1 0 4.796119 1.950967 0.224078 18 1 0 1.926814 2.064270 1.758496 19 1 0 3.337678 1.014126 1.724450 20 1 0 1.927435 -1.009042 1.706311 21 1 0 1.543371 0.000149 3.093422 22 1 0 -0.423666 0.935568 1.896975 23 6 0 -0.905876 -1.127083 2.197376 24 6 0 -0.844373 -1.007860 3.736637 25 1 0 0.143670 -1.261795 4.134321 26 1 0 -1.089733 0.009895 4.066650 27 1 0 -1.567033 -1.690136 4.200547 28 6 0 -2.377152 -0.915629 1.776334 29 1 0 -3.031194 -1.611337 2.316009 30 1 0 -2.713579 0.103303 2.007263 31 1 0 -2.533059 -1.087062 0.706369 32 6 0 -0.477033 -2.553792 1.795920 33 1 0 -1.123781 -3.293449 2.283936 34 1 0 -0.553916 -2.715926 0.714994 35 1 0 0.553544 -2.772011 2.098047 36 1 0 0.351785 -0.957659 -0.377566 37 1 0 -1.077226 0.064918 -0.360957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546452 0.000000 3 C 2.512778 1.544806 0.000000 4 C 2.937171 2.558225 1.537470 0.000000 5 C 2.520160 3.002249 2.538679 1.534556 0.000000 6 C 1.546223 2.593182 2.985259 2.543846 1.540244 7 H 2.149793 3.506624 3.918961 3.458420 2.131343 8 C 2.573026 3.231098 3.802596 3.187776 2.568451 9 H 2.858893 2.957160 3.490140 2.961216 2.903295 10 H 3.515656 4.195095 4.505594 3.556108 2.783284 11 H 2.825705 3.648380 4.548485 4.175382 3.509221 12 H 2.758907 3.366586 2.780587 2.154950 1.105063 13 O 3.763830 4.314571 3.814294 2.464072 1.427957 14 C 4.881068 5.320542 4.488473 3.114736 2.390156 15 H 4.967694 5.552528 4.721958 3.579217 2.672403 16 H 5.735516 6.243867 5.491525 4.050750 3.300325 17 H 5.225105 5.353313 4.268811 2.891333 2.738179 18 H 3.355374 2.847977 2.178538 1.097640 2.153627 19 H 3.930921 3.501580 2.166734 1.097382 2.172231 20 H 2.795448 2.175613 1.099966 2.159529 2.808738 21 H 3.478189 2.188825 1.095222 2.156701 3.477087 22 H 2.151549 1.101091 2.140280 2.768669 3.342088 23 C 2.614979 1.571192 2.616865 3.978485 4.489115 24 C 3.952219 2.547610 3.047732 4.445621 5.368146 25 H 4.326780 2.876194 2.788397 4.206133 5.301090 26 H 4.200067 2.746313 3.290960 4.446555 5.460569 27 H 4.776776 3.506012 4.093057 5.526929 6.395983 28 C 3.071359 2.548202 3.951285 5.100523 5.370400 29 H 4.107954 3.507038 4.775841 6.044859 6.396584 30 H 3.342169 2.752354 4.188553 5.141976 5.471885 31 H 2.804994 2.871166 4.334727 5.342580 5.297530 32 C 3.149622 2.590823 3.177838 4.600359 4.929040 33 H 4.148472 3.538892 4.162074 5.634067 6.022203 34 H 2.851142 2.874793 3.585408 4.806850 4.786499 35 H 3.525372 2.862640 2.872205 4.299732 4.763410 36 H 1.099410 2.168314 2.781358 3.336410 2.782783 37 H 1.095848 2.189028 3.477821 3.938550 3.462210 6 7 8 9 10 6 C 0.000000 7 H 1.099066 0.000000 8 C 1.537958 2.132508 0.000000 9 H 2.205833 3.072604 1.095437 0.000000 10 H 2.174409 2.477205 1.093162 1.768222 0.000000 11 H 2.173291 2.445997 1.096675 1.766869 1.776616 12 H 2.150690 2.373321 3.489491 3.922011 3.730682 13 O 2.402882 2.649350 2.855860 3.291391 2.488643 14 C 3.673015 3.803509 4.264976 4.627058 3.839617 15 H 3.908708 3.833785 4.803191 5.292585 4.492331 16 H 4.385316 4.400381 4.718614 5.121776 4.059431 17 H 4.197813 4.550720 4.761858 4.891535 4.436930 18 H 2.817119 3.819896 2.886870 2.360951 3.178020 19 H 3.494565 4.279388 4.166249 3.945700 4.359642 20 H 3.390759 4.113906 4.515968 4.399218 5.185750 21 H 3.981547 4.967757 4.573573 4.040108 5.254576 22 H 2.810334 3.822227 2.879777 2.291192 3.848177 23 C 4.002546 4.761105 4.621517 4.317454 5.652569 24 C 5.137443 6.034510 5.556495 4.985682 6.530455 25 H 5.383494 6.301108 5.940843 5.367791 6.828540 26 H 5.185695 6.165643 5.302400 4.561476 6.237924 27 H 6.076745 6.910667 6.493509 5.945254 7.504250 28 C 4.469950 5.088836 4.794291 4.547747 5.886275 29 H 5.547492 6.136239 5.885020 5.602871 6.977143 30 H 4.495948 5.198386 4.458508 4.058388 5.530083 31 H 4.206756 4.609007 4.625365 4.626308 5.702023 32 C 4.601821 5.138740 5.582775 5.490953 6.563716 33 H 5.642870 6.156820 6.545055 6.404438 7.559629 34 H 4.301574 4.619288 5.410008 5.531834 6.365394 35 H 4.785323 5.350895 5.891930 5.781779 6.782052 36 H 2.161291 2.390061 3.492421 3.891327 4.311156 37 H 2.156800 2.490131 2.736625 3.083906 3.747509 11 12 13 14 15 11 H 0.000000 12 H 4.297248 0.000000 13 O 3.836961 2.064232 0.000000 14 C 5.244134 2.517245 1.411020 0.000000 15 H 5.696424 2.322328 2.086622 1.102765 0.000000 16 H 5.646301 3.524417 2.020092 1.093705 1.786242 17 H 5.815753 2.887771 2.099631 1.100783 1.784481 18 H 3.896291 3.057281 2.682852 3.496509 4.208009 19 H 5.197361 2.484087 2.740613 2.867941 3.312410 20 H 5.223549 2.598021 4.132805 4.587426 4.568441 21 H 5.319070 3.769358 4.610595 5.175233 5.495848 22 H 3.259312 3.990342 4.439123 5.562292 5.985489 23 C 4.802776 4.653087 5.849908 6.791579 6.917976 24 C 5.841209 5.622096 6.659062 7.501357 7.739452 25 H 6.393675 5.461587 6.575420 7.235344 7.443774 26 H 5.580859 5.915221 6.623026 7.540657 7.927640 27 H 6.664837 6.586828 7.713386 8.559113 8.750008 28 C 4.622883 5.633259 6.637553 7.753074 7.910594 29 H 5.677618 6.592765 7.695056 8.769988 8.892535 30 H 4.216278 5.935110 6.609788 7.813931 8.113234 31 H 4.299877 5.476385 6.528514 7.677551 7.745699 32 C 5.779418 4.735632 6.355243 7.110704 7.000816 33 H 6.652545 5.824640 7.447620 8.200310 8.077746 34 H 5.509857 4.473888 6.180621 6.958750 6.739292 35 H 6.267783 4.440449 6.175896 6.736849 6.572694 36 H 3.745834 2.564507 4.077998 4.981349 4.826023 37 H 2.542473 3.745357 4.550364 5.765666 5.864711 16 17 18 19 20 16 H 0.000000 17 H 1.780485 0.000000 18 H 4.233928 3.255793 0.000000 19 H 3.816921 2.292562 1.759119 0.000000 20 H 5.660505 4.380413 3.073755 2.466237 0.000000 21 H 6.146798 4.755964 2.487900 2.474221 1.757853 22 H 6.376905 5.574565 2.611111 3.766118 3.057047 23 C 7.755598 6.773555 4.289695 4.776629 2.877973 24 C 8.464196 7.273780 4.585902 5.062299 3.435861 25 H 8.232522 6.874382 4.459468 4.603149 3.023397 26 H 8.426505 7.292213 4.318285 5.108458 3.963929 27 H 9.533712 8.340242 5.680329 6.123747 4.347000 28 C 8.632807 7.879257 5.234906 6.032075 4.306169 29 H 9.676538 8.850594 6.196995 6.914155 5.032146 30 H 8.614737 7.936572 5.043860 6.125952 4.781934 31 H 8.524611 7.948527 5.561324 6.317993 4.571868 32 C 8.142581 7.111235 5.206378 5.223712 2.859326 33 H 9.236276 8.172646 6.187679 6.226785 3.855137 34 H 7.961201 7.116443 5.485726 5.484231 3.170688 35 H 7.808972 6.619496 5.038926 4.714425 2.269161 36 H 5.901755 5.345482 4.021881 4.149935 2.613017 37 H 6.531550 6.196420 4.184943 4.974062 3.801970 21 22 23 24 25 21 H 0.000000 22 H 2.485101 0.000000 23 C 2.841190 2.139462 0.000000 24 C 2.670418 2.708923 1.545096 0.000000 25 H 2.152937 3.186847 2.207136 1.094927 0.000000 26 H 2.807223 2.451123 2.195611 1.097696 1.772867 27 H 3.709097 3.675330 2.183312 1.096791 1.764757 28 C 4.236020 2.693992 1.544876 2.490121 3.469074 29 H 4.912016 3.668995 2.183014 2.676669 3.675350 30 H 4.394542 2.438961 2.194944 2.778371 3.814674 31 H 4.847404 3.155648 2.207357 3.469936 4.352731 32 C 3.505447 3.491231 1.542910 2.508232 2.742745 33 H 4.314714 4.304009 2.179018 2.722559 3.026214 34 H 4.175236 3.840242 2.201308 3.483128 3.780598 35 H 3.107314 3.839468 2.201264 2.784130 2.568104 36 H 3.792760 3.059276 2.870670 4.284855 4.526912 37 H 4.336410 2.506677 2.827595 4.242093 4.843375 26 27 28 29 30 26 H 0.000000 27 H 1.770833 0.000000 28 C 2.785604 2.670760 0.000000 29 H 3.076104 2.387773 1.096827 0.000000 30 H 2.624248 3.056384 1.097603 1.770931 0.000000 31 H 3.818114 3.675076 1.094770 1.764637 1.772535 32 C 3.479096 2.777811 2.508867 2.771724 3.479505 33 H 3.753840 2.537811 2.735439 2.543375 3.760576 34 H 4.353252 3.771967 2.773392 3.149647 3.779174 35 H 3.783485 3.176131 3.484054 3.774258 4.353133 36 H 4.771289 5.017719 3.476802 4.373465 4.026103 37 H 4.427967 4.911970 2.686875 3.714024 2.878818 31 32 33 34 35 31 H 0.000000 32 C 2.750575 0.000000 33 H 3.056621 1.097058 0.000000 34 H 2.563257 1.095718 1.766313 0.000000 35 H 3.781923 1.095897 1.766316 1.772695 0.000000 36 H 3.084476 2.821103 3.836249 2.259532 3.075913 37 H 2.141424 3.445285 4.275074 3.027312 4.093199 36 37 36 H 0.000000 37 H 1.757274 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267394 0.957371 0.747723 2 6 0 0.995890 0.027971 -0.250788 3 6 0 0.225746 -1.308324 -0.338071 4 6 0 -1.257150 -1.102206 -0.687854 5 6 0 -1.945965 -0.167566 0.315561 6 6 0 -1.224722 1.189706 0.415430 7 1 0 -1.674321 1.720515 1.266340 8 6 0 -1.435510 2.077730 -0.822429 9 1 0 -0.982107 1.657168 -1.726605 10 1 0 -2.502987 2.212349 -1.015755 11 1 0 -0.985537 3.064224 -0.657958 12 1 0 -1.909219 -0.640681 1.313547 13 8 0 -3.312055 0.080989 -0.017729 14 6 0 -4.200420 -0.961443 0.321564 15 1 0 -4.163457 -1.192290 1.399262 16 1 0 -5.206559 -0.614759 0.069204 17 1 0 -4.001984 -1.890094 -0.235170 18 1 0 -1.357386 -0.673529 -1.693340 19 1 0 -1.766765 -2.073819 -0.710437 20 1 0 0.292768 -1.835273 0.625131 21 1 0 0.676759 -1.970352 -1.084942 22 1 0 0.933672 0.496219 -1.245410 23 6 0 2.533828 -0.130956 0.028737 24 6 0 3.171834 -1.018907 -1.062964 25 1 0 2.826638 -2.056610 -1.009324 26 1 0 2.944526 -0.639016 -2.067429 27 1 0 4.262990 -1.032858 -0.952804 28 6 0 3.221583 1.250693 -0.039664 29 1 0 4.309780 1.138466 0.039478 30 1 0 3.007991 1.753710 -0.991550 31 1 0 2.903823 1.914823 0.770571 32 6 0 2.823983 -0.759805 1.407480 33 1 0 3.906146 -0.864438 1.554143 34 1 0 2.441766 -0.142464 2.228089 35 1 0 2.383947 -1.758944 1.502763 36 1 0 0.334311 0.520720 1.754480 37 1 0 0.762699 1.933432 0.801201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5450075 0.4180153 0.3794935 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 901.9623241607 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+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. NBasis= 243 RedAO= T EigKep= 2.47D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530552/Gau-29685.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000262 -0.000204 -0.000015 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -546.957489461 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158812 -0.000082262 0.000046005 2 6 -0.000137247 -0.000297961 0.000123993 3 6 -0.000247351 -0.000271757 0.000048819 4 6 0.000497744 0.000367066 -0.000421356 5 6 -0.000150479 0.000863759 -0.000163645 6 6 0.000477555 0.000156511 -0.000133533 7 1 0.000063028 0.000084103 0.000064515 8 6 0.000050331 -0.000494072 0.000231286 9 1 0.000096806 0.000121509 -0.000087052 10 1 -0.000161450 0.000065216 -0.000056023 11 1 0.000016055 0.000114385 0.000019721 12 1 -0.000003998 -0.000383395 0.000149240 13 8 -0.000565341 -0.000729018 0.000185647 14 6 0.000124312 -0.000035045 0.000193006 15 1 -0.000053577 0.000162918 0.000022741 16 1 0.000164543 -0.000086374 -0.000047793 17 1 -0.000094888 0.000150515 -0.000184811 18 1 -0.000043804 -0.000234582 0.000299210 19 1 -0.000116084 0.000064582 -0.000063427 20 1 -0.000003489 0.000104863 0.000063469 21 1 0.000017731 0.000011428 -0.000154076 22 1 0.000064851 0.000160803 -0.000054933 23 6 0.000222788 0.000293716 -0.000116289 24 6 -0.000123625 -0.000020794 -0.000215162 25 1 -0.000133586 -0.000035115 0.000035203 26 1 0.000041442 -0.000107812 0.000019611 27 1 0.000073059 0.000040710 0.000031700 28 6 0.000158803 -0.000005723 0.000205256 29 1 -0.000023619 0.000056842 -0.000087300 30 1 -0.000019429 -0.000106297 -0.000069595 31 1 -0.000040154 -0.000021820 0.000051673 32 6 -0.000102125 0.000154479 0.000085858 33 1 0.000072873 0.000001614 -0.000070970 34 1 0.000016403 -0.000076220 0.000106690 35 1 -0.000073070 -0.000049044 -0.000043393 36 1 -0.000022800 0.000106801 -0.000041216 37 1 0.000116606 -0.000044527 0.000026930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000863759 RMS 0.000195882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692619 RMS 0.000105418 Search for a local minimum. Step number 6 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.96D-05 DEPred=-2.99D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 8.94D-02 DXNew= 1.4270D+00 2.6824D-01 Trust test= 9.88D-01 RLast= 8.94D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00230 0.00237 0.00276 0.00326 Eigenvalues --- 0.00422 0.00459 0.00483 0.00623 0.01400 Eigenvalues --- 0.01810 0.01922 0.03320 0.03689 0.04013 Eigenvalues --- 0.04256 0.04375 0.04511 0.04669 0.04787 Eigenvalues --- 0.04830 0.04987 0.05035 0.05244 0.05268 Eigenvalues --- 0.05307 0.05344 0.05355 0.05480 0.05490 Eigenvalues --- 0.05492 0.05563 0.05698 0.05744 0.06211 Eigenvalues --- 0.06635 0.07983 0.08034 0.08265 0.08553 Eigenvalues --- 0.09108 0.09661 0.10091 0.10510 0.12721 Eigenvalues --- 0.14331 0.14523 0.15196 0.15526 0.15966 Eigenvalues --- 0.15988 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16038 0.16083 0.16470 0.16871 0.17370 Eigenvalues --- 0.19741 0.20188 0.25811 0.26545 0.27097 Eigenvalues --- 0.27265 0.27582 0.27903 0.28166 0.28240 Eigenvalues --- 0.28402 0.28613 0.29143 0.29381 0.31202 Eigenvalues --- 0.31649 0.31928 0.32009 0.32066 0.32094 Eigenvalues --- 0.32127 0.32140 0.32159 0.32182 0.32182 Eigenvalues --- 0.32186 0.32188 0.32191 0.32211 0.32239 Eigenvalues --- 0.32286 0.32299 0.32307 0.32319 0.32358 Eigenvalues --- 0.32557 0.33000 0.35147 0.42906 0.44497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-3.69222770D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48261 0.15083 -0.68880 -0.12645 0.18180 Iteration 1 RMS(Cart)= 0.01275053 RMS(Int)= 0.00021275 Iteration 2 RMS(Cart)= 0.00022693 RMS(Int)= 0.00000438 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92237 -0.00010 -0.00121 0.00055 -0.00066 2.92171 R2 2.92194 0.00000 0.00039 -0.00044 -0.00005 2.92189 R3 2.07758 -0.00009 0.00097 -0.00091 0.00006 2.07765 R4 2.07085 -0.00012 0.00124 -0.00124 -0.00000 2.07085 R5 2.91926 0.00000 -0.00143 0.00092 -0.00051 2.91875 R6 2.08076 0.00010 0.00070 -0.00025 0.00044 2.08120 R7 2.96912 -0.00016 -0.00225 0.00151 -0.00074 2.96839 R8 2.90540 0.00030 -0.00086 0.00137 0.00051 2.90590 R9 2.07863 -0.00011 0.00087 -0.00092 -0.00005 2.07859 R10 2.06967 -0.00015 0.00122 -0.00120 0.00002 2.06969 R11 2.89989 -0.00013 -0.00127 0.00077 -0.00049 2.89940 R12 2.07424 -0.00009 0.00149 -0.00139 0.00011 2.07435 R13 2.07375 -0.00013 0.00093 -0.00101 -0.00008 2.07367 R14 2.91064 -0.00047 -0.00263 0.00105 -0.00159 2.90905 R15 2.08827 0.00028 0.00206 -0.00088 0.00118 2.08945 R16 2.69845 -0.00069 -0.00044 -0.00069 -0.00113 2.69732 R17 2.07693 -0.00008 0.00117 -0.00108 0.00009 2.07702 R18 2.90632 -0.00016 0.00089 -0.00094 -0.00005 2.90626 R19 2.07008 -0.00007 0.00077 -0.00076 0.00002 2.07009 R20 2.06578 -0.00002 0.00141 -0.00118 0.00023 2.06600 R21 2.07242 -0.00002 0.00074 -0.00061 0.00014 2.07255 R22 2.66644 0.00012 -0.00157 0.00144 -0.00012 2.66632 R23 2.08392 -0.00016 0.00069 -0.00089 -0.00020 2.08372 R24 2.06680 0.00001 0.00081 -0.00045 0.00036 2.06717 R25 2.08018 -0.00021 0.00067 -0.00094 -0.00027 2.07991 R26 2.91981 -0.00015 0.00024 -0.00068 -0.00044 2.91936 R27 2.91939 -0.00011 0.00003 -0.00027 -0.00024 2.91915 R28 2.91568 -0.00007 -0.00033 -0.00004 -0.00037 2.91531 R29 2.06911 -0.00010 0.00118 -0.00111 0.00007 2.06918 R30 2.07434 -0.00010 0.00089 -0.00094 -0.00005 2.07429 R31 2.07263 -0.00006 0.00072 -0.00065 0.00007 2.07271 R32 2.07270 -0.00007 0.00070 -0.00065 0.00004 2.07275 R33 2.07417 -0.00011 0.00092 -0.00094 -0.00002 2.07415 R34 2.06882 -0.00004 0.00143 -0.00123 0.00020 2.06902 R35 2.07314 -0.00008 0.00077 -0.00074 0.00003 2.07317 R36 2.07061 -0.00009 0.00097 -0.00094 0.00003 2.07064 R37 2.07095 -0.00007 0.00085 -0.00083 0.00002 2.07096 A1 1.98902 0.00004 0.00125 -0.00179 -0.00055 1.98847 A2 1.90064 0.00001 -0.00068 0.00153 0.00085 1.90149 A3 1.93252 0.00002 -0.00040 0.00024 -0.00016 1.93236 A4 1.89147 -0.00003 0.00035 -0.00032 0.00004 1.89151 A5 1.88896 -0.00003 -0.00010 0.00011 0.00002 1.88897 A6 1.85621 -0.00001 -0.00052 0.00035 -0.00017 1.85604 A7 1.89811 -0.00008 0.00073 -0.00082 -0.00008 1.89803 A8 1.87659 0.00002 -0.00039 -0.00050 -0.00089 1.87571 A9 1.98999 -0.00008 -0.00046 0.00069 0.00024 1.99023 A10 1.86361 -0.00003 -0.00006 -0.00028 -0.00034 1.86328 A11 1.99384 0.00017 0.00071 0.00010 0.00081 1.99466 A12 1.83281 0.00001 -0.00066 0.00076 0.00010 1.83291 A13 1.95814 -0.00002 0.00028 0.00002 0.00030 1.95843 A14 1.91192 0.00001 0.00057 -0.00004 0.00053 1.91245 A15 1.93490 0.00005 -0.00027 0.00012 -0.00014 1.93476 A16 1.89886 0.00004 -0.00014 -0.00017 -0.00031 1.89855 A17 1.89977 -0.00006 -0.00118 0.00082 -0.00035 1.89942 A18 1.85717 -0.00001 0.00076 -0.00080 -0.00005 1.85713 A19 1.94532 -0.00012 -0.00193 0.00029 -0.00164 1.94368 A20 1.92713 -0.00023 -0.00060 -0.00087 -0.00149 1.92564 A21 1.91122 0.00013 -0.00099 0.00092 -0.00006 1.91116 A22 1.89666 0.00029 0.00285 -0.00003 0.00283 1.89948 A23 1.92225 -0.00002 -0.00085 0.00101 0.00016 1.92241 A24 1.85931 -0.00004 0.00170 -0.00140 0.00031 1.85962 A25 1.94864 0.00013 -0.00027 0.00087 0.00062 1.94926 A26 1.89108 -0.00020 -0.00215 -0.00056 -0.00269 1.88839 A27 1.96364 0.00017 0.00451 -0.00108 0.00343 1.96707 A28 1.87879 0.00006 -0.00341 0.00265 -0.00075 1.87804 A29 1.88570 -0.00026 0.00050 -0.00134 -0.00084 1.88486 A30 1.89349 0.00011 0.00047 -0.00039 0.00006 1.89355 A31 1.91071 0.00009 -0.00088 0.00061 -0.00027 1.91043 A32 1.87648 -0.00003 -0.00066 0.00095 0.00029 1.87677 A33 1.97359 -0.00006 0.00036 -0.00151 -0.00116 1.97243 A34 1.85900 0.00002 0.00008 0.00046 0.00054 1.85955 A35 1.97408 -0.00006 0.00241 -0.00167 0.00074 1.97483 A36 1.86315 0.00005 -0.00148 0.00144 -0.00004 1.86311 A37 1.96702 0.00009 -0.00032 0.00072 0.00040 1.96742 A38 1.92547 0.00013 0.00221 -0.00132 0.00089 1.92636 A39 1.92032 0.00012 0.00024 0.00022 0.00047 1.92079 A40 1.88124 -0.00012 0.00141 -0.00122 0.00019 1.88143 A41 1.87477 -0.00006 -0.00080 0.00052 -0.00027 1.87450 A42 1.89274 -0.00017 -0.00294 0.00112 -0.00182 1.89092 A43 2.00159 0.00024 -0.00226 0.00339 0.00113 2.00273 A44 1.94824 -0.00005 0.00000 -0.00030 -0.00029 1.94795 A45 1.86452 0.00024 -0.00318 0.00412 0.00094 1.86547 A46 1.96941 -0.00005 0.00078 -0.00080 -0.00002 1.96939 A47 1.89936 -0.00014 -0.00127 0.00000 -0.00127 1.89809 A48 1.88770 0.00009 0.00353 -0.00241 0.00112 1.88882 A49 1.89289 -0.00011 -0.00007 -0.00052 -0.00058 1.89230 A50 1.91411 0.00010 0.00020 0.00021 0.00040 1.91452 A51 1.91497 -0.00003 -0.00136 0.00154 0.00018 1.91515 A52 1.96522 0.00004 0.00049 0.00034 0.00084 1.96606 A53 1.87429 -0.00004 0.00094 -0.00131 -0.00037 1.87392 A54 1.89600 -0.00007 0.00032 -0.00080 -0.00047 1.89552 A55 1.89690 -0.00000 -0.00056 -0.00008 -0.00064 1.89626 A56 1.96044 0.00007 0.00091 -0.00044 0.00047 1.96091 A57 1.94137 0.00006 0.00036 -0.00003 0.00034 1.94171 A58 1.92532 0.00005 0.00092 -0.00042 0.00050 1.92582 A59 1.88340 -0.00005 0.00029 -0.00026 0.00003 1.88343 A60 1.87200 -0.00009 -0.00217 0.00099 -0.00118 1.87082 A61 1.87793 -0.00005 -0.00047 0.00022 -0.00025 1.87768 A62 1.92514 0.00009 0.00086 -0.00021 0.00065 1.92580 A63 1.94081 0.00008 0.00082 -0.00010 0.00072 1.94153 A64 1.96120 0.00001 0.00044 -0.00043 0.00001 1.96121 A65 1.87815 -0.00006 -0.00040 0.00015 -0.00025 1.87790 A66 1.87197 -0.00008 -0.00167 0.00068 -0.00098 1.87098 A67 1.88320 -0.00005 -0.00020 -0.00004 -0.00024 1.88296 A68 1.92180 0.00006 0.00058 -0.00026 0.00032 1.92212 A69 1.95412 0.00010 0.00053 0.00004 0.00057 1.95469 A70 1.95387 0.00006 0.00076 -0.00015 0.00061 1.95448 A71 1.87308 -0.00009 -0.00120 0.00039 -0.00081 1.87228 A72 1.87287 -0.00007 -0.00075 0.00019 -0.00056 1.87231 A73 1.88440 -0.00008 -0.00007 -0.00018 -0.00025 1.88415 D1 -0.96343 0.00002 0.00443 -0.00456 -0.00012 -0.96355 D2 1.04837 -0.00004 0.00454 -0.00556 -0.00102 1.04735 D3 3.07260 -0.00007 0.00321 -0.00455 -0.00134 3.07126 D4 1.15041 0.00002 0.00523 -0.00505 0.00018 1.15059 D5 -3.12097 -0.00005 0.00533 -0.00606 -0.00072 -3.12169 D6 -1.09674 -0.00007 0.00400 -0.00505 -0.00104 -1.09778 D7 -3.09776 0.00002 0.00395 -0.00358 0.00038 -3.09738 D8 -1.08595 -0.00005 0.00406 -0.00458 -0.00052 -1.08647 D9 0.93828 -0.00007 0.00273 -0.00357 -0.00084 0.93744 D10 0.97104 -0.00007 -0.00218 0.00262 0.00044 0.97148 D11 2.98383 -0.00002 -0.00290 0.00399 0.00109 2.98492 D12 -1.24721 -0.00001 -0.00494 0.00550 0.00056 -1.24665 D13 -1.14789 -0.00008 -0.00239 0.00208 -0.00031 -1.14821 D14 0.86489 -0.00003 -0.00311 0.00345 0.00034 0.86524 D15 2.91704 -0.00003 -0.00515 0.00496 -0.00019 2.91685 D16 3.12912 -0.00004 -0.00191 0.00177 -0.00014 3.12899 D17 -1.14127 0.00001 -0.00263 0.00315 0.00052 -1.14076 D18 0.91087 0.00002 -0.00467 0.00465 -0.00001 0.91086 D19 0.95074 0.00007 -0.00191 0.00272 0.00081 0.95155 D20 -1.16001 0.00003 -0.00230 0.00295 0.00065 -1.15936 D21 3.07881 0.00001 -0.00342 0.00388 0.00046 3.07927 D22 -1.06946 0.00010 -0.00180 0.00386 0.00206 -1.06740 D23 3.10298 0.00006 -0.00219 0.00409 0.00190 3.10488 D24 1.05861 0.00004 -0.00330 0.00502 0.00171 1.06032 D25 -3.08745 0.00002 -0.00134 0.00305 0.00171 -3.08575 D26 1.08499 -0.00002 -0.00173 0.00328 0.00155 1.08653 D27 -0.95938 -0.00004 -0.00285 0.00421 0.00136 -0.95802 D28 -3.09306 0.00001 0.00957 0.00056 0.01013 -3.08293 D29 -1.03831 -0.00000 0.01002 0.00000 0.01003 -1.02828 D30 1.07678 0.00000 0.00869 0.00121 0.00989 1.08668 D31 0.99243 0.00005 0.00831 0.00101 0.00932 1.00175 D32 3.04718 0.00004 0.00877 0.00045 0.00922 3.05640 D33 -1.12091 0.00004 0.00743 0.00166 0.00909 -1.11182 D34 -1.04344 -0.00000 0.00843 0.00082 0.00924 -1.03420 D35 1.01131 -0.00001 0.00888 0.00026 0.00914 1.02045 D36 3.12641 -0.00001 0.00754 0.00146 0.00900 3.13541 D37 -0.98252 -0.00003 -0.00238 0.00192 -0.00046 -0.98298 D38 1.12735 0.00010 -0.00048 0.00149 0.00100 1.12835 D39 -3.11387 -0.00001 0.00065 -0.00017 0.00047 -3.11340 D40 1.13574 -0.00000 -0.00159 0.00177 0.00018 1.13592 D41 -3.03758 0.00012 0.00032 0.00133 0.00164 -3.03594 D42 -0.99561 0.00001 0.00145 -0.00033 0.00111 -0.99450 D43 -3.13050 -0.00003 -0.00141 0.00117 -0.00023 -3.13073 D44 -1.02063 0.00009 0.00050 0.00073 0.00123 -1.01940 D45 1.02133 -0.00002 0.00163 -0.00093 0.00070 1.02203 D46 0.97809 -0.00003 0.00536 -0.00429 0.00107 0.97915 D47 -1.08800 -0.00005 0.01100 -0.00770 0.00331 -1.08468 D48 3.10181 -0.00016 0.00908 -0.00617 0.00292 3.10473 D49 -1.14951 0.00015 0.00547 -0.00337 0.00209 -1.14741 D50 3.06760 0.00012 0.01111 -0.00678 0.00434 3.07193 D51 0.97422 0.00002 0.00920 -0.00524 0.00394 0.97816 D52 3.10306 0.00004 0.00224 -0.00223 -0.00001 3.10306 D53 1.03698 0.00001 0.00788 -0.00565 0.00224 1.03922 D54 -1.05639 -0.00009 0.00596 -0.00411 0.00184 -1.05455 D55 -0.95359 0.00004 -0.00295 0.00132 -0.00163 -0.95523 D56 -2.97752 0.00002 -0.00178 -0.00036 -0.00213 -2.97965 D57 1.26438 -0.00002 -0.00135 -0.00148 -0.00283 1.26155 D58 1.11982 -0.00009 -0.00783 0.00280 -0.00503 1.11479 D59 -0.90411 -0.00011 -0.00665 0.00113 -0.00553 -0.90963 D60 -2.94539 -0.00015 -0.00623 0.00001 -0.00623 -2.95162 D61 -3.12175 -0.00007 -0.00883 0.00304 -0.00579 -3.12755 D62 1.13751 -0.00009 -0.00766 0.00136 -0.00629 1.13122 D63 -0.90378 -0.00013 -0.00724 0.00024 -0.00699 -0.91077 D64 1.36688 -0.00016 -0.01220 -0.00793 -0.02014 1.34674 D65 -2.75718 -0.00008 -0.00916 -0.00849 -0.01766 -2.77484 D66 -0.72510 -0.00009 -0.01267 -0.00629 -0.01896 -0.74406 D67 1.03811 0.00009 0.00299 0.00684 0.00982 1.04793 D68 -3.14137 0.00008 0.00613 0.00484 0.01097 -3.13040 D69 -1.05376 0.00003 0.00403 0.00554 0.00957 -1.04418 D70 -1.14629 0.00007 0.00193 0.00861 0.01054 -1.13575 D71 0.95741 0.00007 0.00507 0.00662 0.01169 0.96910 D72 3.04502 0.00001 0.00298 0.00732 0.01029 3.05532 D73 3.09805 0.00006 0.00143 0.00807 0.00950 3.10755 D74 -1.08143 0.00005 0.00457 0.00607 0.01064 -1.07078 D75 1.00618 -0.00001 0.00247 0.00677 0.00925 1.01543 D76 1.00825 -0.00006 -0.02552 -0.00606 -0.03158 0.97666 D77 3.08262 -0.00011 -0.02902 -0.00368 -0.03270 3.04992 D78 -1.12198 -0.00011 -0.03071 -0.00211 -0.03282 -1.15480 D79 -1.17991 -0.00006 0.00106 -0.00232 -0.00125 -1.18117 D80 0.93331 -0.00003 0.00234 -0.00298 -0.00064 0.93267 D81 3.01581 -0.00002 0.00259 -0.00300 -0.00041 3.01540 D82 3.02332 -0.00005 0.00204 -0.00352 -0.00147 3.02184 D83 -1.14665 -0.00003 0.00331 -0.00418 -0.00086 -1.14751 D84 0.93586 -0.00002 0.00356 -0.00419 -0.00063 0.93523 D85 0.97468 0.00001 0.00201 -0.00229 -0.00027 0.97441 D86 3.08790 0.00003 0.00329 -0.00294 0.00034 3.08825 D87 -1.11278 0.00004 0.00354 -0.00296 0.00058 -1.11220 D88 -3.02861 -0.00003 0.00267 0.00439 0.00707 -3.02154 D89 -0.94630 0.00000 0.00327 0.00438 0.00764 -0.93866 D90 1.16678 -0.00000 0.00390 0.00396 0.00786 1.17464 D91 -0.94920 0.00005 0.00270 0.00473 0.00743 -0.94177 D92 1.13310 0.00008 0.00329 0.00472 0.00801 1.14111 D93 -3.03700 0.00008 0.00393 0.00430 0.00822 -3.02877 D94 1.09884 -0.00005 0.00330 0.00303 0.00634 1.10518 D95 -3.10204 -0.00002 0.00390 0.00302 0.00691 -3.09513 D96 -0.98895 -0.00003 0.00453 0.00260 0.00713 -0.98183 D97 3.12797 0.00004 0.00518 -0.00126 0.00392 3.13190 D98 -1.07289 0.00003 0.00440 -0.00092 0.00348 -1.06940 D99 1.04608 0.00004 0.00524 -0.00123 0.00401 1.05010 D100 1.00432 -0.00006 0.00439 -0.00119 0.00320 1.00752 D101 3.08664 -0.00007 0.00360 -0.00084 0.00276 3.08940 D102 -1.07757 -0.00006 0.00444 -0.00115 0.00329 -1.07428 D103 -1.02984 0.00003 0.00339 0.00085 0.00424 -1.02560 D104 1.05248 0.00001 0.00261 0.00120 0.00381 1.05629 D105 -3.11173 0.00003 0.00345 0.00089 0.00434 -3.10739 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.089595 0.001800 NO RMS Displacement 0.012761 0.001200 NO Predicted change in Energy=-1.814287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047516 -0.000353 -0.001816 2 6 0 -0.000876 -0.020442 1.543453 3 6 0 1.475671 -0.057804 1.995119 4 6 0 2.298111 1.091627 1.389280 5 6 0 2.220379 1.087360 -0.143039 6 6 0 0.764409 1.151014 -0.638886 7 1 0 0.795044 0.974043 -1.723225 8 6 0 0.115352 2.529994 -0.433055 9 1 0 0.004618 2.791928 0.624834 10 1 0 0.717257 3.308791 -0.908923 11 1 0 -0.885535 2.545204 -0.881218 12 1 0 2.656880 0.139407 -0.508272 13 8 0 2.935282 2.172284 -0.733977 14 6 0 4.336039 2.006804 -0.769874 15 1 0 4.621799 1.075300 -1.286111 16 1 0 4.742130 2.856281 -1.326733 17 1 0 4.791021 1.998378 0.232290 18 1 0 1.933216 2.058290 1.759892 19 1 0 3.342508 1.006085 1.714961 20 1 0 1.928828 -1.014022 1.694842 21 1 0 1.550836 -0.009136 3.086684 22 1 0 -0.417708 0.934844 1.899256 23 6 0 -0.904397 -1.127130 2.196378 24 6 0 -0.848726 -1.003588 3.735285 25 1 0 0.137625 -1.256442 4.137922 26 1 0 -1.095747 0.014840 4.061869 27 1 0 -1.572501 -1.684934 4.198914 28 6 0 -2.374419 -0.918758 1.769928 29 1 0 -3.030804 -1.608424 2.314538 30 1 0 -2.711146 0.102620 1.989268 31 1 0 -2.528171 -1.101324 0.701383 32 6 0 -0.473815 -2.554888 1.801313 33 1 0 -1.124228 -3.293229 2.286481 34 1 0 -0.543590 -2.720268 0.720379 35 1 0 0.554439 -2.773714 2.110858 36 1 0 0.345209 -0.953797 -0.383244 37 1 0 -1.081526 0.071614 -0.357520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546103 0.000000 3 C 2.512200 1.544536 0.000000 4 C 2.937606 2.558478 1.537738 0.000000 5 C 2.519208 3.000909 2.537264 1.534295 0.000000 6 C 1.546197 2.592407 2.984144 2.543467 1.539404 7 H 2.150024 3.506233 3.918423 3.458427 2.131058 8 C 2.571993 3.228748 3.800420 3.186571 2.568353 9 H 2.862210 2.958601 3.487499 2.955589 2.899099 10 H 3.515416 4.196862 4.510278 3.563235 2.789392 11 H 2.820547 3.639257 4.541394 4.171767 3.509547 12 H 2.754957 3.361368 2.775088 2.153170 1.105687 13 O 3.762113 4.314599 3.814672 2.466176 1.427359 14 C 4.882023 5.316958 4.482130 3.106871 2.390464 15 H 4.960740 5.529576 4.684924 3.543658 2.659620 16 H 5.732056 6.245767 5.495119 4.057580 3.299915 17 H 5.240341 5.362561 4.281004 2.894033 2.753003 18 H 3.356326 2.847575 2.177735 1.097697 2.155531 19 H 3.930967 3.501627 2.166893 1.097338 2.172082 20 H 2.795015 2.175748 1.099941 2.159513 2.806887 21 H 3.477591 2.188493 1.095232 2.156683 3.475875 22 H 2.150746 1.101325 2.139959 2.767729 3.339720 23 C 2.614561 1.570802 2.617000 3.978737 4.487880 24 C 3.951499 2.547461 3.053770 4.449298 5.369625 25 H 4.330065 2.877177 2.796194 4.211432 5.306401 26 H 4.196732 2.746345 3.299838 4.452020 5.461524 27 H 4.775932 3.505996 4.098246 5.530368 6.397195 28 C 3.065456 2.547934 3.951601 5.100890 5.366202 29 H 4.105045 3.506668 4.776481 6.045139 6.393892 30 H 3.327153 2.749447 4.189894 5.141087 5.462269 31 H 2.803619 2.874823 4.335140 5.345581 5.296425 32 C 3.155733 2.591057 3.173875 4.598958 4.930026 33 H 4.151945 3.539088 4.160811 5.634211 6.023166 34 H 2.857550 2.874204 3.576464 4.801379 4.783623 35 H 3.537975 2.865454 2.870232 4.301386 4.771090 36 H 1.099443 2.168660 2.781611 3.337578 2.782136 37 H 1.095848 2.188601 3.477199 3.938741 3.461260 6 7 8 9 10 6 C 0.000000 7 H 1.099113 0.000000 8 C 1.537929 2.132488 0.000000 9 H 2.206098 3.072924 1.095445 0.000000 10 H 2.175119 2.473901 1.093282 1.768449 0.000000 11 H 2.173662 2.449872 1.096748 1.766759 1.775605 12 H 2.149850 2.374691 3.489975 3.918456 3.737332 13 O 2.400985 2.644809 2.858412 3.289243 2.498377 14 C 3.675061 3.809740 4.266307 4.617666 3.848388 15 H 3.912045 3.852970 4.811643 5.283643 4.514000 16 H 4.382160 4.390844 4.723578 5.124136 4.071723 17 H 4.206017 4.565209 4.752597 4.867593 4.428893 18 H 2.818403 3.821404 2.887239 2.355010 3.188241 19 H 3.494022 4.279219 4.165430 3.939432 4.367970 20 H 3.389622 4.113520 4.514054 4.396903 5.189817 21 H 3.980488 4.967201 4.571253 4.037011 5.260073 22 H 2.808254 3.820297 2.875470 2.291565 3.848329 23 C 4.001697 4.760915 4.618263 4.319152 5.652437 24 C 5.135941 6.033932 5.548937 4.980868 6.528215 25 H 5.385776 6.305576 5.935605 5.361788 6.829931 26 H 5.181522 6.161370 5.291229 4.553706 6.232646 27 H 6.075200 6.909931 6.486108 5.941687 7.501351 28 C 4.465263 5.082352 4.790196 4.554146 5.882760 29 H 5.544443 6.132681 5.879971 5.606424 6.972637 30 H 4.481719 5.180285 4.443972 4.058255 5.516611 31 H 4.208377 4.607563 4.632671 4.645245 5.707452 32 C 4.606677 5.146428 5.585296 5.495584 6.568619 33 H 5.645885 6.162058 6.545407 6.408159 7.562297 34 H 4.306424 4.627210 5.415705 5.540214 6.371335 35 H 4.796734 5.366913 5.898610 5.786790 6.792823 36 H 2.161321 2.390494 3.491720 3.893928 4.310964 37 H 2.156791 2.490189 2.735297 3.089472 3.744192 11 12 13 14 15 11 H 0.000000 12 H 4.298332 0.000000 13 O 3.841796 2.064229 0.000000 14 C 5.250439 2.524912 1.410954 0.000000 15 H 5.714480 2.311241 2.086280 1.102660 0.000000 16 H 5.653836 3.521299 2.020868 1.093898 1.785503 17 H 5.810525 2.925536 2.099448 1.100641 1.785007 18 H 3.893315 3.057838 2.690078 3.489402 4.180058 19 H 5.194745 2.482736 2.742836 2.857087 3.263098 20 H 5.217740 2.591171 4.130939 4.582017 4.528072 21 H 5.310819 3.764188 4.612238 5.166664 5.452353 22 H 3.247023 3.985223 4.439337 5.556209 5.963465 23 C 4.791450 4.647790 5.849466 6.788399 6.893278 24 C 5.823005 5.621699 6.661771 7.499381 7.711216 25 H 6.378960 5.466457 6.581675 7.236153 7.413836 26 H 5.557071 5.914721 6.626003 7.537770 7.900368 27 H 6.646332 6.585855 7.715676 8.557372 8.722026 28 C 4.609163 5.623511 6.634532 7.748532 7.890672 29 H 5.662831 6.585812 7.692944 8.766632 8.872958 30 H 4.187931 5.920707 6.601646 7.803948 8.089889 31 H 4.301169 5.466941 6.528867 7.677398 7.733686 32 C 5.777233 4.732300 6.355769 7.110185 6.976800 33 H 6.646698 5.821548 7.448129 8.200376 8.053837 34 H 5.514275 4.464340 6.176955 6.955346 6.716665 35 H 6.270321 4.445938 6.182588 6.741844 6.549635 36 H 3.742421 2.560186 4.074785 4.984111 4.818882 37 H 2.536004 3.742059 4.548547 5.767582 5.864945 16 17 18 19 20 16 H 0.000000 17 H 1.780151 0.000000 18 H 4.249005 3.241020 0.000000 19 H 3.825449 2.298075 1.759335 0.000000 20 H 5.658959 4.405197 3.073003 2.465710 0.000000 21 H 6.154122 4.761983 2.486129 2.474346 1.757811 22 H 6.381445 5.571421 2.609290 3.765403 3.057138 23 C 7.756490 6.787064 4.288294 4.776879 2.879496 24 C 8.472324 7.286256 4.584373 5.068229 3.446495 25 H 8.244901 6.892162 4.457198 4.610969 3.039048 26 H 8.437513 7.297544 4.318496 5.117486 3.976108 27 H 9.540962 8.354358 5.678961 6.129349 4.356582 28 C 8.630497 7.887810 5.236280 6.032520 4.304956 29 H 9.675274 8.861474 6.196282 6.914785 5.033417 30 H 8.609868 7.934947 5.044537 6.126845 4.781520 31 H 8.522509 7.962335 5.568445 6.319287 4.567212 32 C 8.140730 7.135304 5.203548 5.220373 2.856273 33 H 9.235038 8.198231 6.185791 6.225951 3.855642 34 H 7.951565 7.138762 5.481767 5.475094 3.158118 35 H 7.813489 6.652105 5.037108 4.713484 2.271239 36 H 5.894045 5.372100 4.023364 4.150590 2.613411 37 H 6.527534 6.208631 4.185568 4.973981 3.801714 21 22 23 24 25 21 H 0.000000 22 H 2.485206 0.000000 23 C 2.840902 2.139365 0.000000 24 C 2.677222 2.704496 1.544861 0.000000 25 H 2.158248 3.181470 2.207289 1.094961 0.000000 26 H 2.820632 2.446026 2.195624 1.097667 1.772893 27 H 3.714914 3.672221 2.183497 1.096828 1.764046 28 C 4.238972 2.698386 1.544747 2.489491 3.468687 29 H 4.913792 3.670006 2.183394 2.673165 3.672542 30 H 4.402420 2.441426 2.195340 2.782244 3.818280 31 H 4.849829 3.167797 2.207333 3.469099 4.352049 32 C 3.497462 3.491557 1.542715 2.507456 2.742181 33 H 4.310633 4.304151 2.179089 2.723488 3.027971 34 H 4.163683 3.842582 2.201555 3.482780 3.779741 35 H 3.096439 3.839693 2.201535 2.782262 2.566094 36 H 3.792931 3.059217 2.871587 4.288385 4.536036 37 H 4.335711 2.505765 2.826793 4.238079 4.843455 26 27 28 29 30 26 H 0.000000 27 H 1.770679 0.000000 28 C 2.785607 2.670220 0.000000 29 H 3.071253 2.383983 1.096850 0.000000 30 H 2.629239 3.061764 1.097592 1.770777 0.000000 31 H 3.819755 3.672415 1.094878 1.764102 1.772458 32 C 3.478565 2.777125 2.508027 2.774416 3.478983 33 H 3.754482 2.538693 2.732749 2.544481 3.760111 34 H 4.353303 3.772371 2.774693 3.156544 3.778501 35 H 3.782274 3.173215 3.483576 3.775361 4.353404 36 H 4.772174 5.020791 3.468970 4.370815 4.010752 37 H 4.419777 4.907913 2.679262 3.709731 2.857278 31 32 33 34 35 31 H 0.000000 32 C 2.746466 0.000000 33 H 3.047628 1.097075 0.000000 34 H 2.561230 1.095737 1.765815 0.000000 35 H 3.779681 1.095906 1.765974 1.772557 0.000000 36 H 3.074816 2.829591 3.841825 2.264590 3.094579 37 H 2.142392 3.453750 4.279572 3.040698 4.106722 36 37 36 H 0.000000 37 H 1.757186 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.267922 0.957963 0.747999 2 6 0 0.994795 0.027007 -0.249704 3 6 0 0.223282 -1.308306 -0.335135 4 6 0 -1.259646 -1.101431 -0.685515 5 6 0 -1.945690 -0.165107 0.317831 6 6 0 -1.223981 1.191127 0.415453 7 1 0 -1.673193 1.724254 1.265178 8 6 0 -1.432279 2.077445 -0.824014 9 1 0 -0.987390 1.650266 -1.729328 10 1 0 -2.499243 2.223170 -1.012741 11 1 0 -0.972508 3.060392 -0.665016 12 1 0 -1.904153 -0.638630 1.316127 13 8 0 -3.312633 0.085246 -0.007968 14 6 0 -4.198359 -0.964970 0.313479 15 1 0 -4.135712 -1.236849 1.380257 16 1 0 -5.209061 -0.604349 0.101239 17 1 0 -4.020132 -1.872045 -0.283899 18 1 0 -1.357787 -0.675138 -1.692282 19 1 0 -1.770110 -2.072591 -0.706191 20 1 0 0.289364 -1.834416 0.628561 21 1 0 0.673564 -1.971705 -1.081246 22 1 0 0.931234 0.494692 -1.244764 23 6 0 2.532687 -0.132035 0.027809 24 6 0 3.171965 -1.009723 -1.071092 25 1 0 2.829717 -2.048830 -1.025659 26 1 0 2.943616 -0.622542 -2.072502 27 1 0 4.263256 -1.022796 -0.961804 28 6 0 3.218668 1.250860 -0.029388 29 1 0 4.307571 1.139507 0.041123 30 1 0 2.998200 1.765375 -0.973515 31 1 0 2.906337 1.905167 0.791032 32 6 0 2.825521 -0.771518 1.400864 33 1 0 3.908118 -0.871950 1.547397 34 1 0 2.440351 -0.163692 2.227200 35 1 0 2.390988 -1.773844 1.487652 36 1 0 0.334575 0.523067 1.755569 37 1 0 0.764152 1.933643 0.799829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5449068 0.4182499 0.3796092 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 902.0684713199 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+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. NBasis= 243 RedAO= T EigKep= 2.48D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530552/Gau-29685.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001658 -0.000140 0.000089 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -546.957511335 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216572 -0.000154225 -0.000152224 2 6 -0.000179061 -0.000055691 0.000115169 3 6 -0.000060825 -0.000315683 0.000233529 4 6 0.000286522 0.000326312 -0.000164020 5 6 0.000163040 0.000497078 -0.000245910 6 6 0.000014704 0.000189809 -0.000167127 7 1 0.000085008 0.000053516 0.000119789 8 6 0.000009661 -0.000250086 0.000055410 9 1 0.000116707 0.000115264 -0.000122074 10 1 -0.000036554 -0.000010644 0.000080120 11 1 0.000022179 0.000008277 0.000036462 12 1 0.000010101 -0.000093830 0.000128696 13 8 -0.000529597 -0.000572460 0.000066891 14 6 0.000216782 0.000105149 0.000069719 15 1 -0.000017474 0.000091055 0.000046217 16 1 0.000005515 -0.000059469 0.000056177 17 1 -0.000055362 -0.000002940 -0.000126154 18 1 0.000048783 -0.000162887 0.000127556 19 1 -0.000124265 0.000040257 -0.000042731 20 1 -0.000054302 0.000086499 0.000045185 21 1 0.000004978 -0.000041259 -0.000096746 22 1 0.000061180 0.000010064 -0.000065482 23 6 0.000041459 0.000130102 -0.000018993 24 6 -0.000015277 -0.000008744 0.000040615 25 1 -0.000044554 0.000057930 -0.000030733 26 1 0.000039117 -0.000088067 0.000007152 27 1 0.000049214 0.000049402 -0.000041191 28 6 -0.000082301 -0.000009864 0.000010237 29 1 0.000057144 0.000049714 -0.000035314 30 1 0.000010506 -0.000084192 -0.000033808 31 1 0.000011030 0.000033441 0.000088559 32 6 0.000008192 -0.000054425 -0.000013815 33 1 0.000043349 0.000050380 -0.000029951 34 1 0.000035974 0.000007087 0.000059899 35 1 -0.000063892 0.000014117 -0.000036098 36 1 -0.000023650 0.000063963 0.000016284 37 1 0.000162543 -0.000014950 0.000018703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000572460 RMS 0.000134714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571933 RMS 0.000073623 Search for a local minimum. Step number 7 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -2.19D-05 DEPred=-1.81D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.37D-02 DXNew= 1.4270D+00 2.5102D-01 Trust test= 1.21D+00 RLast= 8.37D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.00231 0.00244 0.00267 0.00345 Eigenvalues --- 0.00363 0.00461 0.00472 0.00626 0.01418 Eigenvalues --- 0.01783 0.01953 0.03301 0.03708 0.04033 Eigenvalues --- 0.04256 0.04394 0.04526 0.04690 0.04790 Eigenvalues --- 0.04833 0.04976 0.05052 0.05239 0.05265 Eigenvalues --- 0.05318 0.05350 0.05428 0.05475 0.05486 Eigenvalues --- 0.05490 0.05570 0.05747 0.05755 0.06251 Eigenvalues --- 0.06600 0.07868 0.08034 0.08313 0.08536 Eigenvalues --- 0.09072 0.09625 0.10067 0.10514 0.12407 Eigenvalues --- 0.14344 0.14531 0.15095 0.15590 0.15972 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16045 Eigenvalues --- 0.16056 0.16098 0.16319 0.16844 0.17658 Eigenvalues --- 0.19696 0.20263 0.25563 0.26430 0.27103 Eigenvalues --- 0.27309 0.27684 0.27926 0.28189 0.28207 Eigenvalues --- 0.28374 0.28584 0.29482 0.29495 0.31327 Eigenvalues --- 0.31656 0.31927 0.32027 0.32068 0.32097 Eigenvalues --- 0.32128 0.32143 0.32160 0.32182 0.32183 Eigenvalues --- 0.32186 0.32188 0.32192 0.32217 0.32237 Eigenvalues --- 0.32279 0.32298 0.32312 0.32322 0.32347 Eigenvalues --- 0.32625 0.32895 0.34941 0.42583 0.44195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.18349046D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27326 0.00850 -0.34029 -0.08175 0.13315 RFO-DIIS coefs: 0.00712 Iteration 1 RMS(Cart)= 0.00620197 RMS(Int)= 0.00004276 Iteration 2 RMS(Cart)= 0.00004916 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92171 0.00010 -0.00049 0.00044 -0.00005 2.92166 R2 2.92189 0.00006 0.00028 -0.00005 0.00023 2.92212 R3 2.07765 -0.00007 0.00008 -0.00016 -0.00007 2.07757 R4 2.07085 -0.00016 0.00008 -0.00036 -0.00027 2.07058 R5 2.91875 0.00009 -0.00054 0.00054 -0.00000 2.91875 R6 2.08120 -0.00004 0.00028 -0.00024 0.00004 2.08124 R7 2.96839 -0.00017 -0.00140 0.00046 -0.00094 2.96744 R8 2.90590 0.00029 0.00037 0.00059 0.00096 2.90686 R9 2.07859 -0.00011 0.00003 -0.00023 -0.00020 2.07839 R10 2.06969 -0.00010 0.00012 -0.00027 -0.00016 2.06953 R11 2.89940 0.00002 -0.00034 0.00040 0.00007 2.89946 R12 2.07435 -0.00012 -0.00002 -0.00015 -0.00016 2.07418 R13 2.07367 -0.00013 -0.00003 -0.00026 -0.00028 2.07339 R14 2.90905 -0.00015 -0.00082 0.00010 -0.00073 2.90833 R15 2.08945 0.00004 0.00087 -0.00038 0.00049 2.08993 R16 2.69732 -0.00057 -0.00076 -0.00074 -0.00150 2.69582 R17 2.07702 -0.00012 0.00005 -0.00027 -0.00022 2.07680 R18 2.90626 -0.00016 0.00012 -0.00057 -0.00045 2.90581 R19 2.07009 -0.00010 -0.00015 -0.00005 -0.00020 2.06990 R20 2.06600 -0.00006 0.00025 -0.00024 0.00001 2.06601 R21 2.07255 -0.00004 0.00011 -0.00009 0.00003 2.07258 R22 2.66632 0.00013 -0.00005 0.00021 0.00016 2.66648 R23 2.08372 -0.00010 -0.00016 -0.00007 -0.00023 2.08349 R24 2.06717 -0.00007 0.00027 -0.00031 -0.00003 2.06713 R25 2.07991 -0.00014 -0.00024 -0.00009 -0.00033 2.07959 R26 2.91936 -0.00002 -0.00029 0.00024 -0.00005 2.91931 R27 2.91915 -0.00000 -0.00006 0.00001 -0.00005 2.91910 R28 2.91531 -0.00000 -0.00034 0.00024 -0.00011 2.91520 R29 2.06918 -0.00007 0.00019 -0.00025 -0.00006 2.06912 R30 2.07429 -0.00009 -0.00002 -0.00012 -0.00014 2.07415 R31 2.07271 -0.00008 0.00002 -0.00013 -0.00012 2.07259 R32 2.07275 -0.00008 0.00001 -0.00015 -0.00014 2.07261 R33 2.07415 -0.00009 0.00000 -0.00014 -0.00014 2.07401 R34 2.06902 -0.00009 0.00023 -0.00027 -0.00004 2.06898 R35 2.07317 -0.00007 0.00002 -0.00011 -0.00009 2.07308 R36 2.07064 -0.00006 0.00006 -0.00010 -0.00004 2.07060 R37 2.07096 -0.00007 0.00009 -0.00018 -0.00009 2.07087 A1 1.98847 -0.00003 0.00007 -0.00080 -0.00073 1.98774 A2 1.90149 -0.00001 0.00015 0.00011 0.00027 1.90176 A3 1.93236 0.00005 -0.00005 0.00034 0.00030 1.93265 A4 1.89151 0.00000 -0.00022 0.00038 0.00016 1.89167 A5 1.88897 -0.00001 0.00036 -0.00028 0.00008 1.88905 A6 1.85604 -0.00001 -0.00035 0.00032 -0.00003 1.85601 A7 1.89803 0.00002 0.00004 -0.00029 -0.00025 1.89778 A8 1.87571 -0.00001 -0.00008 -0.00023 -0.00032 1.87539 A9 1.99023 0.00002 -0.00006 0.00010 0.00003 1.99026 A10 1.86328 -0.00000 -0.00001 -0.00004 -0.00005 1.86322 A11 1.99466 -0.00007 -0.00010 0.00005 -0.00005 1.99461 A12 1.83291 0.00004 0.00022 0.00042 0.00064 1.83355 A13 1.95843 -0.00009 -0.00010 -0.00034 -0.00044 1.95800 A14 1.91245 0.00000 0.00053 -0.00041 0.00012 1.91257 A15 1.93476 0.00005 -0.00034 0.00056 0.00022 1.93498 A16 1.89855 0.00008 0.00007 0.00010 0.00017 1.89871 A17 1.89942 0.00000 -0.00017 0.00020 0.00004 1.89946 A18 1.85713 -0.00003 0.00002 -0.00010 -0.00009 1.85704 A19 1.94368 -0.00004 -0.00107 0.00030 -0.00077 1.94291 A20 1.92564 -0.00011 -0.00125 0.00021 -0.00103 1.92461 A21 1.91116 0.00006 0.00001 -0.00007 -0.00006 1.91110 A22 1.89948 0.00014 0.00232 -0.00012 0.00220 1.90168 A23 1.92241 -0.00001 -0.00004 -0.00012 -0.00016 1.92225 A24 1.85962 -0.00003 0.00009 -0.00022 -0.00014 1.85948 A25 1.94926 0.00008 0.00108 -0.00037 0.00072 1.94998 A26 1.88839 -0.00014 -0.00245 0.00042 -0.00203 1.88636 A27 1.96707 0.00011 0.00191 -0.00023 0.00168 1.96875 A28 1.87804 0.00008 -0.00114 0.00152 0.00037 1.87842 A29 1.88486 -0.00021 0.00011 -0.00150 -0.00140 1.88346 A30 1.89355 0.00008 0.00035 0.00028 0.00064 1.89418 A31 1.91043 0.00005 0.00023 0.00010 0.00034 1.91077 A32 1.87677 -0.00002 -0.00037 0.00082 0.00045 1.87722 A33 1.97243 0.00005 -0.00012 -0.00003 -0.00016 1.97228 A34 1.85955 0.00001 -0.00012 -0.00003 -0.00015 1.85939 A35 1.97483 -0.00012 0.00121 -0.00171 -0.00050 1.97433 A36 1.86311 0.00003 -0.00095 0.00101 0.00006 1.86317 A37 1.96742 0.00010 0.00051 0.00005 0.00055 1.96798 A38 1.92636 0.00001 0.00076 -0.00062 0.00014 1.92651 A39 1.92079 0.00002 0.00058 -0.00008 0.00049 1.92128 A40 1.88143 -0.00012 -0.00003 -0.00102 -0.00105 1.88038 A41 1.87450 -0.00002 -0.00032 0.00056 0.00025 1.87474 A42 1.89092 -0.00001 -0.00163 0.00118 -0.00045 1.89048 A43 2.00273 0.00024 0.00028 0.00083 0.00110 2.00383 A44 1.94795 0.00001 -0.00032 0.00032 0.00000 1.94795 A45 1.86547 0.00005 0.00078 -0.00058 0.00020 1.86567 A46 1.96939 -0.00001 -0.00014 0.00008 -0.00006 1.96934 A47 1.89809 -0.00001 -0.00089 0.00055 -0.00034 1.89775 A48 1.88882 -0.00001 0.00095 -0.00056 0.00039 1.88921 A49 1.89230 -0.00003 -0.00045 0.00021 -0.00023 1.89207 A50 1.91452 -0.00001 -0.00013 0.00033 0.00019 1.91471 A51 1.91515 0.00005 0.00008 0.00006 0.00014 1.91529 A52 1.96606 -0.00004 0.00005 -0.00046 -0.00042 1.96564 A53 1.87392 -0.00001 0.00044 -0.00015 0.00028 1.87421 A54 1.89552 0.00002 -0.00025 0.00021 -0.00004 1.89548 A55 1.89626 -0.00000 -0.00016 0.00003 -0.00013 1.89613 A56 1.96091 -0.00001 0.00027 -0.00022 0.00005 1.96096 A57 1.94171 0.00005 0.00035 -0.00001 0.00034 1.94205 A58 1.92582 -0.00001 0.00040 -0.00025 0.00015 1.92598 A59 1.88343 -0.00003 -0.00008 -0.00020 -0.00028 1.88315 A60 1.87082 0.00002 -0.00084 0.00062 -0.00021 1.87060 A61 1.87768 -0.00001 -0.00017 0.00009 -0.00008 1.87760 A62 1.92580 -0.00002 0.00050 -0.00037 0.00013 1.92593 A63 1.94153 0.00003 0.00055 -0.00020 0.00035 1.94188 A64 1.96121 0.00000 0.00015 -0.00020 -0.00005 1.96116 A65 1.87790 -0.00000 -0.00020 0.00016 -0.00004 1.87785 A66 1.87098 0.00001 -0.00080 0.00062 -0.00018 1.87080 A67 1.88296 -0.00002 -0.00027 0.00004 -0.00023 1.88273 A68 1.92212 -0.00000 0.00030 -0.00014 0.00016 1.92228 A69 1.95469 0.00001 0.00037 -0.00020 0.00017 1.95486 A70 1.95448 0.00000 0.00038 -0.00028 0.00010 1.95458 A71 1.87228 0.00000 -0.00055 0.00046 -0.00009 1.87218 A72 1.87231 0.00000 -0.00036 0.00028 -0.00008 1.87223 A73 1.88415 -0.00002 -0.00022 -0.00005 -0.00028 1.88387 D1 -0.96355 -0.00001 0.00026 -0.00167 -0.00142 -0.96497 D2 1.04735 -0.00001 0.00022 -0.00199 -0.00177 1.04558 D3 3.07126 0.00004 0.00040 -0.00157 -0.00117 3.07010 D4 1.15059 -0.00003 0.00013 -0.00164 -0.00151 1.14908 D5 -3.12169 -0.00002 0.00010 -0.00196 -0.00186 -3.12355 D6 -1.09778 0.00002 0.00028 -0.00154 -0.00126 -1.09904 D7 -3.09738 -0.00002 -0.00023 -0.00099 -0.00122 -3.09860 D8 -1.08647 -0.00001 -0.00026 -0.00131 -0.00157 -1.08804 D9 0.93744 0.00004 -0.00008 -0.00088 -0.00096 0.93647 D10 0.97148 -0.00006 -0.00178 0.00174 -0.00004 0.97144 D11 2.98492 -0.00004 -0.00200 0.00220 0.00020 2.98512 D12 -1.24665 0.00001 -0.00348 0.00395 0.00047 -1.24618 D13 -1.14821 -0.00004 -0.00186 0.00184 -0.00001 -1.14822 D14 0.86524 -0.00002 -0.00208 0.00231 0.00023 0.86546 D15 2.91685 0.00004 -0.00356 0.00406 0.00049 2.91735 D16 3.12899 -0.00003 -0.00152 0.00142 -0.00010 3.12888 D17 -1.14076 -0.00000 -0.00174 0.00188 0.00014 -1.14062 D18 0.91086 0.00005 -0.00322 0.00363 0.00041 0.91127 D19 0.95155 0.00006 0.00146 0.00069 0.00215 0.95370 D20 -1.15936 0.00002 0.00108 0.00107 0.00215 -1.15722 D21 3.07927 0.00003 0.00094 0.00111 0.00205 3.08132 D22 -1.06740 0.00005 0.00155 0.00112 0.00267 -1.06473 D23 3.10488 0.00002 0.00116 0.00151 0.00267 3.10754 D24 1.06032 0.00002 0.00102 0.00155 0.00257 1.06289 D25 -3.08575 0.00005 0.00134 0.00061 0.00195 -3.08380 D26 1.08653 0.00001 0.00095 0.00099 0.00194 1.08847 D27 -0.95802 0.00002 0.00081 0.00103 0.00184 -0.95618 D28 -3.08293 -0.00003 0.00158 -0.00169 -0.00011 -3.08304 D29 -1.02828 -0.00002 0.00208 -0.00165 0.00043 -1.02785 D30 1.08668 -0.00002 0.00197 -0.00188 0.00009 1.08676 D31 1.00175 -0.00002 0.00166 -0.00141 0.00026 1.00201 D32 3.05640 -0.00001 0.00216 -0.00136 0.00080 3.05720 D33 -1.11182 -0.00001 0.00205 -0.00160 0.00045 -1.11137 D34 -1.03420 -0.00001 0.00159 -0.00165 -0.00006 -1.03426 D35 1.02045 0.00000 0.00208 -0.00161 0.00048 1.02093 D36 3.13541 0.00001 0.00197 -0.00184 0.00013 3.13554 D37 -0.98298 -0.00001 -0.00095 0.00030 -0.00065 -0.98363 D38 1.12835 0.00006 0.00042 0.00050 0.00092 1.12927 D39 -3.11340 -0.00001 -0.00020 0.00031 0.00011 -3.11329 D40 1.13592 -0.00002 -0.00030 -0.00037 -0.00066 1.13526 D41 -3.03594 0.00005 0.00107 -0.00017 0.00090 -3.03503 D42 -0.99450 -0.00002 0.00045 -0.00036 0.00009 -0.99441 D43 -3.13073 -0.00001 -0.00033 -0.00033 -0.00066 -3.13139 D44 -1.01940 0.00006 0.00104 -0.00013 0.00091 -1.01849 D45 1.02203 -0.00001 0.00042 -0.00032 0.00010 1.02213 D46 0.97915 0.00001 -0.00008 -0.00048 -0.00056 0.97859 D47 -1.08468 -0.00005 0.00223 -0.00240 -0.00017 -1.08485 D48 3.10473 -0.00012 0.00224 -0.00289 -0.00064 3.10409 D49 -1.14741 0.00009 0.00061 -0.00087 -0.00025 -1.14766 D50 3.07193 0.00003 0.00292 -0.00278 0.00014 3.07208 D51 0.97816 -0.00005 0.00293 -0.00327 -0.00033 0.97783 D52 3.10306 0.00005 -0.00081 -0.00046 -0.00127 3.10179 D53 1.03922 -0.00001 0.00150 -0.00237 -0.00088 1.03834 D54 -1.05455 -0.00008 0.00151 -0.00286 -0.00135 -1.05590 D55 -0.95523 0.00001 0.00108 -0.00059 0.00049 -0.95473 D56 -2.97965 0.00001 0.00146 -0.00159 -0.00012 -2.97977 D57 1.26155 0.00003 0.00203 -0.00186 0.00017 1.26173 D58 1.11479 -0.00006 -0.00201 0.00067 -0.00134 1.11345 D59 -0.90963 -0.00006 -0.00162 -0.00033 -0.00195 -0.91159 D60 -2.95162 -0.00004 -0.00105 -0.00060 -0.00166 -2.95328 D61 -3.12755 -0.00003 -0.00214 0.00101 -0.00113 -3.12867 D62 1.13122 -0.00003 -0.00176 0.00001 -0.00174 1.12947 D63 -0.91077 -0.00001 -0.00119 -0.00026 -0.00144 -0.91221 D64 1.34674 -0.00012 -0.00826 -0.00470 -0.01296 1.33378 D65 -2.77484 -0.00010 -0.00552 -0.00641 -0.01192 -2.78676 D66 -0.74406 -0.00006 -0.00662 -0.00528 -0.01190 -0.75596 D67 1.04793 0.00007 0.01028 0.00094 0.01122 1.05915 D68 -3.13040 -0.00000 0.01111 -0.00077 0.01035 -3.12005 D69 -1.04418 0.00001 0.00994 0.00025 0.01020 -1.03399 D70 -1.13575 0.00005 0.00907 0.00223 0.01129 -1.12446 D71 0.96910 -0.00002 0.00990 0.00052 0.01042 0.97953 D72 3.05532 -0.00001 0.00873 0.00154 0.01027 3.06559 D73 3.10755 0.00009 0.00914 0.00257 0.01172 3.11926 D74 -1.07078 0.00002 0.00998 0.00086 0.01085 -1.05994 D75 1.01543 0.00003 0.00881 0.00188 0.01069 1.02613 D76 0.97666 0.00000 -0.00975 0.00049 -0.00926 0.96740 D77 3.04992 0.00003 -0.01054 0.00099 -0.00955 3.04038 D78 -1.15480 0.00002 -0.01066 0.00092 -0.00974 -1.16454 D79 -1.18117 0.00005 0.00149 0.00115 0.00264 -1.17852 D80 0.93267 0.00003 0.00183 0.00073 0.00256 0.93522 D81 3.01540 0.00004 0.00210 0.00068 0.00278 3.01818 D82 3.02184 0.00000 0.00122 0.00099 0.00221 3.02405 D83 -1.14751 -0.00002 0.00156 0.00056 0.00212 -1.14539 D84 0.93523 -0.00001 0.00183 0.00051 0.00234 0.93757 D85 0.97441 -0.00000 0.00130 0.00092 0.00223 0.97664 D86 3.08825 -0.00002 0.00164 0.00050 0.00214 3.09039 D87 -1.11220 -0.00001 0.00191 0.00045 0.00236 -1.10984 D88 -3.02154 -0.00001 0.00250 -0.00313 -0.00064 -3.02218 D89 -0.93866 -0.00001 0.00292 -0.00330 -0.00038 -0.93904 D90 1.17464 -0.00001 0.00307 -0.00354 -0.00046 1.17418 D91 -0.94177 -0.00000 0.00263 -0.00280 -0.00017 -0.94194 D92 1.14111 -0.00000 0.00306 -0.00297 0.00009 1.14120 D93 -3.02877 -0.00001 0.00321 -0.00320 0.00001 -3.02876 D94 1.10518 0.00001 0.00249 -0.00262 -0.00013 1.10505 D95 -3.09513 0.00001 0.00292 -0.00279 0.00013 -3.09500 D96 -0.98183 0.00001 0.00307 -0.00302 0.00005 -0.98178 D97 3.13190 -0.00002 0.00090 0.00157 0.00247 3.13437 D98 -1.06940 -0.00001 0.00065 0.00192 0.00257 -1.06683 D99 1.05010 -0.00002 0.00090 0.00150 0.00240 1.05250 D100 1.00752 0.00001 0.00122 0.00131 0.00253 1.01005 D101 3.08940 0.00002 0.00097 0.00166 0.00263 3.09203 D102 -1.07428 0.00000 0.00122 0.00124 0.00246 -1.07182 D103 -1.02560 0.00001 0.00092 0.00136 0.00228 -1.02331 D104 1.05629 0.00002 0.00067 0.00171 0.00239 1.05867 D105 -3.10739 0.00001 0.00092 0.00129 0.00222 -3.10518 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.048065 0.001800 NO RMS Displacement 0.006205 0.001200 NO Predicted change in Energy=-5.831523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048371 -0.002021 -0.002990 2 6 0 -0.000174 -0.021569 1.542214 3 6 0 1.476876 -0.061557 1.992000 4 6 0 2.299760 1.088432 1.386534 5 6 0 2.219801 1.085124 -0.145707 6 6 0 0.763835 1.149167 -0.640324 7 1 0 0.793835 0.972965 -1.724687 8 6 0 0.115863 2.528189 -0.433148 9 1 0 0.016286 2.794950 0.624536 10 1 0 0.712117 3.305757 -0.918065 11 1 0 -0.889583 2.541453 -0.871087 12 1 0 2.655834 0.136337 -0.510114 13 8 0 2.932816 2.169041 -0.738855 14 6 0 4.334903 2.012339 -0.763849 15 1 0 4.629821 1.074555 -1.263023 16 1 0 4.738882 2.855042 -1.332379 17 1 0 4.783883 2.023813 0.240799 18 1 0 1.936161 2.054191 1.760503 19 1 0 3.344422 1.001304 1.710438 20 1 0 1.928517 -1.017723 1.689675 21 1 0 1.553678 -0.014701 3.083449 22 1 0 -0.414537 0.934922 1.897724 23 6 0 -0.904548 -1.126132 2.196353 24 6 0 -0.847121 -1.002358 3.735150 25 1 0 0.139914 -1.254219 4.136652 26 1 0 -1.094554 0.015726 4.062239 27 1 0 -1.569503 -1.684337 4.199871 28 6 0 -2.374611 -0.916057 1.770981 29 1 0 -3.031481 -1.604797 2.316033 30 1 0 -2.710208 0.105663 1.990085 31 1 0 -2.529352 -1.098712 0.702616 32 6 0 -0.476206 -2.554479 1.801200 33 1 0 -1.128553 -3.291892 2.285070 34 1 0 -0.544723 -2.719358 0.720129 35 1 0 0.551189 -2.775486 2.111874 36 1 0 0.343529 -0.955632 -0.384732 37 1 0 -1.082452 0.070515 -0.357928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546078 0.000000 3 C 2.511953 1.544533 0.000000 4 C 2.938296 2.558522 1.538246 0.000000 5 C 2.519297 3.000356 2.537047 1.534330 0.000000 6 C 1.546321 2.591873 2.983858 2.543798 1.539020 7 H 2.150384 3.506022 3.917977 3.458444 2.130524 8 C 2.571764 3.227505 3.800064 3.186463 2.567414 9 H 2.867231 2.962293 3.487536 2.950779 2.893486 10 H 3.515267 4.198980 4.515766 3.570479 2.793002 11 H 2.816113 3.630998 4.535753 4.168936 3.509321 12 H 2.754822 3.360262 2.773027 2.151870 1.105945 13 O 3.760649 4.313291 3.814826 2.466932 1.426566 14 C 4.883610 5.314848 4.479294 3.101542 2.390708 15 H 4.963082 5.523377 4.671936 3.528389 2.656445 16 H 5.731307 6.244744 5.495337 4.057427 3.299480 17 H 5.245390 5.363252 4.283897 2.891110 2.757725 18 H 3.358018 2.847073 2.177366 1.097610 2.157123 19 H 3.931099 3.501556 2.167182 1.097189 2.171883 20 H 2.793716 2.175757 1.099834 2.160001 2.806322 21 H 3.477474 2.188586 1.095150 2.157096 3.475742 22 H 2.150501 1.101344 2.139930 2.766277 3.337350 23 C 2.614148 1.570302 2.616536 3.978403 4.487366 24 C 3.951248 2.547201 3.053627 4.448624 5.368858 25 H 4.328982 2.875789 2.794538 4.209049 5.304437 26 H 4.197725 2.747651 3.302138 4.453253 5.462176 27 H 4.775780 3.505815 4.097382 5.529404 6.396311 28 C 3.064935 2.547625 3.951325 5.100541 5.365356 29 H 4.104351 3.506312 4.776177 6.044797 6.393105 30 H 3.327059 2.749738 4.190422 5.141001 5.461313 31 H 2.802834 2.874353 4.334520 5.345247 5.295587 32 C 3.154867 2.590234 3.172632 4.598775 4.930072 33 H 4.150333 3.538374 4.160434 5.634530 6.023157 34 H 2.855379 2.872355 3.573294 4.799421 4.781877 35 H 3.538959 2.865759 2.869961 4.302729 4.773390 36 H 1.099403 2.168807 2.780774 3.338026 2.782483 37 H 1.095703 2.188685 3.477034 3.939373 3.461118 6 7 8 9 10 6 C 0.000000 7 H 1.098995 0.000000 8 C 1.537691 2.132239 0.000000 9 H 2.206197 3.072957 1.095342 0.000000 10 H 2.175017 2.469663 1.093286 1.767690 0.000000 11 H 2.173823 2.454116 1.096762 1.766847 1.775334 12 H 2.149985 2.375326 3.489747 3.914444 3.740279 13 O 2.398818 2.641534 2.856163 3.279748 2.501149 14 C 3.675983 3.813485 4.263304 4.603320 3.849843 15 H 3.916525 3.865002 4.814308 5.273267 4.521688 16 H 4.380633 4.388567 4.720991 5.112343 4.073038 17 H 4.207395 4.570328 4.743312 4.844780 4.423305 18 H 2.820884 3.823677 2.889682 2.350546 3.199911 19 H 3.493906 4.278596 4.165325 3.933553 4.375907 20 H 3.388332 4.111959 4.512825 4.396320 5.193498 21 H 3.980568 4.966993 4.571658 4.037817 5.267427 22 H 2.806448 3.818831 2.872767 2.294846 3.849530 23 C 4.000903 4.760805 4.616230 4.323589 5.652862 24 C 5.135076 6.033610 5.546784 4.984068 6.530198 25 H 5.383776 6.304225 5.932138 5.361530 6.831615 26 H 5.181930 6.162048 5.290188 4.558053 6.236329 27 H 6.074595 6.909921 6.484652 5.946575 7.503340 28 C 4.464235 5.082042 4.787848 4.560954 5.880696 29 H 5.543355 6.132317 5.877529 5.613182 6.970471 30 H 4.480729 5.179775 4.441551 4.065803 5.514549 31 H 4.207319 4.607300 4.630501 4.652631 5.703778 32 C 4.606054 5.146624 5.583581 5.499406 6.568781 33 H 5.644649 6.161390 6.542983 6.412306 7.561555 34 H 4.304491 4.626242 5.413241 5.543597 6.369093 35 H 4.798199 5.369261 5.898781 5.790341 6.796172 36 H 2.161519 2.391180 3.491588 3.897766 4.310422 37 H 2.156852 2.490562 2.735284 3.097581 3.741794 11 12 13 14 15 11 H 0.000000 12 H 4.299403 0.000000 13 O 3.842774 2.064201 0.000000 14 C 5.252306 2.530423 1.411038 0.000000 15 H 5.724441 2.311655 2.086259 1.102538 0.000000 16 H 5.656036 3.522296 2.021075 1.093880 1.785172 17 H 5.804520 2.941944 2.099348 1.100469 1.785023 18 H 3.891981 3.058071 2.693196 3.482538 4.166197 19 H 5.192603 2.480559 2.744461 2.850499 3.240229 20 H 5.212190 2.588420 4.130598 4.581676 4.515871 21 H 5.304884 3.761816 4.613107 5.161958 5.435159 22 H 3.236190 3.982788 4.436144 5.549953 5.954441 23 C 4.781275 4.647054 5.847989 6.787094 6.887637 24 C 5.811868 5.620461 6.660511 7.495516 7.700142 25 H 6.367451 5.464058 6.579482 7.230716 7.398577 26 H 5.546081 5.914928 6.626234 7.533697 7.889740 27 H 6.635828 6.584246 7.714300 8.553710 8.711275 28 C 4.597849 5.622838 6.632186 7.747158 7.888586 29 H 5.651270 6.585150 7.690711 8.765441 8.870406 30 H 4.175411 5.919995 6.599119 7.800844 8.086871 31 H 4.291409 5.466463 6.526203 7.677705 7.735669 32 C 5.768927 4.732054 6.354915 7.112107 6.973582 33 H 6.636743 5.821288 7.447189 8.202447 8.050695 34 H 5.506999 4.462293 6.174006 6.957148 6.715845 35 H 6.264481 4.447816 6.184428 6.746077 6.545837 36 H 3.739881 2.560248 4.073499 4.988352 4.823417 37 H 2.531021 3.741961 4.546569 5.769158 5.870038 16 17 18 19 20 16 H 0.000000 17 H 1.779847 0.000000 18 H 4.250003 3.227994 0.000000 19 H 3.826173 2.297262 1.759056 0.000000 20 H 5.659441 4.416255 3.072740 2.466109 0.000000 21 H 6.154713 4.761348 2.485316 2.474710 1.757602 22 H 6.377943 5.563691 2.607177 3.764207 3.057124 23 C 7.755643 6.790037 4.286496 4.776594 2.880057 24 C 8.471294 7.285356 4.581308 5.067855 3.447951 25 H 8.242987 6.891271 4.451760 4.608988 3.040185 26 H 8.437571 7.293274 4.317240 5.119262 3.979452 27 H 9.539784 8.354050 5.675984 6.128345 4.356788 28 C 8.628663 7.888494 5.235002 6.032187 4.305096 29 H 9.673656 8.863031 6.194697 6.914524 5.033741 30 H 8.607369 7.930997 5.043631 6.126902 4.782260 31 H 8.520599 7.965353 5.567830 6.318781 4.566557 32 C 8.141215 7.145918 5.202019 5.220060 2.856001 33 H 9.235666 8.209304 6.184517 6.226495 3.856425 34 H 7.950045 7.149929 5.479410 5.472613 3.154757 35 H 7.816809 6.667076 5.036605 4.714599 2.272667 36 H 5.893929 5.383784 4.024618 4.150265 2.611361 37 H 6.526184 6.211903 4.187451 4.974105 3.800378 21 22 23 24 25 21 H 0.000000 22 H 2.486281 0.000000 23 C 2.839911 2.139447 0.000000 24 C 2.676568 2.704869 1.544835 0.000000 25 H 2.155080 3.180024 2.207276 1.094932 0.000000 26 H 2.823488 2.447952 2.195786 1.097591 1.772627 27 H 3.713266 3.673465 2.183540 1.096767 1.763832 28 C 4.238687 2.698904 1.544719 2.489705 3.468946 29 H 4.913350 3.670634 2.183411 2.673621 3.673595 30 H 4.403482 2.442603 2.195512 2.782814 3.818406 31 H 4.849183 3.168027 2.207258 3.469214 4.352214 32 C 3.495005 3.491280 1.542659 2.507353 2.743103 33 H 4.309495 4.304163 2.179120 2.724684 3.031415 34 H 4.159776 3.841542 2.201609 3.482799 3.779946 35 H 3.093683 3.840002 2.201517 2.781057 2.565760 36 H 3.791845 3.059161 2.872066 4.288736 4.535805 37 H 4.335841 2.506248 2.826299 4.237891 4.842556 26 27 28 29 30 26 H 0.000000 27 H 1.770518 0.000000 28 C 2.785073 2.671696 0.000000 29 H 3.070344 2.385906 1.096778 0.000000 30 H 2.629116 3.064060 1.097518 1.770630 0.000000 31 H 3.819383 3.673563 1.094857 1.763908 1.772232 32 C 3.478592 2.775981 2.507844 2.774235 3.478908 33 H 3.754973 2.538727 2.731582 2.543302 3.759260 34 H 4.353470 3.772274 2.775730 3.158025 3.779268 35 H 3.781965 3.169806 3.483388 3.774615 4.353454 36 H 4.773591 5.020885 3.469431 4.371068 4.011411 37 H 4.420524 4.908183 2.678667 3.708835 2.857271 31 32 33 34 35 31 H 0.000000 32 C 2.746189 0.000000 33 H 3.045725 1.097026 0.000000 34 H 2.562334 1.095717 1.765699 0.000000 35 H 3.779856 1.095857 1.765844 1.772323 0.000000 36 H 3.075100 2.829589 3.840961 2.262839 3.096455 37 H 2.141347 3.452530 4.277072 3.038874 4.107119 36 37 36 H 0.000000 37 H 1.757019 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268882 0.959068 0.748181 2 6 0 0.994239 0.026168 -0.248772 3 6 0 0.222829 -1.309494 -0.329509 4 6 0 -1.260543 -1.103223 -0.680594 5 6 0 -1.945424 -0.163892 0.320787 6 6 0 -1.223256 1.191844 0.415848 7 1 0 -1.672373 1.726647 1.264417 8 6 0 -1.431717 2.075347 -0.825304 9 1 0 -0.997285 1.641192 -1.732251 10 1 0 -2.498528 2.229727 -1.007942 11 1 0 -0.962753 3.055058 -0.673224 12 1 0 -1.902661 -0.636845 1.319587 13 8 0 -3.311606 0.088431 -0.003204 14 6 0 -4.197786 -0.965222 0.305876 15 1 0 -4.129658 -1.254856 1.367507 16 1 0 -5.208993 -0.599165 0.105784 17 1 0 -4.025196 -1.862291 -0.307730 18 1 0 -1.357508 -0.681188 -1.689173 19 1 0 -1.771236 -2.074160 -0.697844 20 1 0 0.288975 -1.832317 0.635849 21 1 0 0.672831 -1.975506 -1.073337 22 1 0 0.928138 0.491688 -1.244704 23 6 0 2.532155 -0.131925 0.026308 24 6 0 3.169922 -1.011894 -1.071610 25 1 0 2.826067 -2.050385 -1.024975 26 1 0 2.942232 -0.625872 -2.073533 27 1 0 4.261143 -1.026787 -0.962464 28 6 0 3.217826 1.250946 -0.034357 29 1 0 4.306768 1.140063 0.035147 30 1 0 2.996239 1.763949 -0.978959 31 1 0 2.906402 1.906694 0.785229 32 6 0 2.826872 -0.768567 1.400217 33 1 0 3.909663 -0.866405 1.546695 34 1 0 2.440595 -0.160493 2.225826 35 1 0 2.394618 -1.771664 1.488845 36 1 0 0.336092 0.525923 1.756425 37 1 0 0.765275 1.934606 0.798025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5455286 0.4184541 0.3797180 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 902.1890772613 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+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. NBasis= 243 RedAO= T EigKep= 2.47D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530552/Gau-29685.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000565 -0.000119 0.000059 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) = -546.957518513 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000053898 -0.000049168 -0.000156245 2 6 -0.000090632 0.000030817 0.000055951 3 6 0.000046340 -0.000103047 0.000119827 4 6 0.000074493 0.000079274 0.000021488 5 6 0.000203070 0.000210500 -0.000087650 6 6 -0.000174511 0.000065257 -0.000059816 7 1 0.000035890 0.000003624 0.000057400 8 6 -0.000031254 -0.000029017 -0.000044116 9 1 0.000049530 0.000045760 -0.000049250 10 1 0.000004784 -0.000036134 0.000076450 11 1 0.000020122 -0.000020699 0.000032794 12 1 0.000004410 0.000016530 0.000043782 13 8 -0.000216665 -0.000285668 -0.000067268 14 6 0.000156236 0.000139146 0.000026747 15 1 -0.000010891 0.000014196 0.000030717 16 1 -0.000031858 -0.000021177 0.000050266 17 1 -0.000020884 -0.000044951 -0.000054733 18 1 0.000036380 -0.000056679 0.000004972 19 1 -0.000053410 0.000003022 -0.000001176 20 1 -0.000033550 0.000038899 0.000013015 21 1 0.000015104 -0.000005592 -0.000064932 22 1 0.000037122 -0.000020807 -0.000036170 23 6 -0.000025070 0.000033038 0.000028913 24 6 -0.000015488 -0.000039198 0.000065415 25 1 -0.000034482 0.000031711 -0.000037207 26 1 0.000019965 -0.000028740 -0.000016200 27 1 -0.000001135 0.000027753 -0.000042463 28 6 -0.000099651 -0.000026428 -0.000015022 29 1 0.000040258 0.000020470 0.000008611 30 1 0.000024346 -0.000031769 -0.000005969 31 1 0.000017440 0.000019081 0.000075649 32 6 0.000015835 -0.000122931 -0.000024120 33 1 0.000022655 0.000036730 -0.000003487 34 1 0.000008840 0.000018426 0.000049544 35 1 -0.000027342 0.000025141 -0.000016266 36 1 -0.000003224 0.000052969 0.000019775 37 1 0.000091122 0.000009661 0.000000774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285668 RMS 0.000068239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208097 RMS 0.000036144 Search for a local minimum. Step number 8 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -7.18D-06 DEPred=-5.83D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 1.4270D+00 1.3403D-01 Trust test= 1.23D+00 RLast= 4.47D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00187 0.00231 0.00235 0.00254 0.00322 Eigenvalues --- 0.00378 0.00462 0.00466 0.00628 0.01273 Eigenvalues --- 0.01810 0.01964 0.03319 0.03727 0.04048 Eigenvalues --- 0.04254 0.04406 0.04525 0.04702 0.04790 Eigenvalues --- 0.04834 0.04989 0.05073 0.05237 0.05265 Eigenvalues --- 0.05319 0.05336 0.05404 0.05483 0.05485 Eigenvalues --- 0.05489 0.05591 0.05748 0.05806 0.06242 Eigenvalues --- 0.06583 0.07876 0.08032 0.08325 0.08535 Eigenvalues --- 0.09148 0.09705 0.10078 0.10518 0.12254 Eigenvalues --- 0.14327 0.14570 0.15076 0.15770 0.15974 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16024 0.16051 Eigenvalues --- 0.16059 0.16141 0.16286 0.16989 0.17544 Eigenvalues --- 0.19913 0.20346 0.25392 0.26661 0.27111 Eigenvalues --- 0.27327 0.27803 0.28001 0.28222 0.28339 Eigenvalues --- 0.28489 0.28633 0.29510 0.30002 0.31390 Eigenvalues --- 0.31648 0.31935 0.32013 0.32066 0.32099 Eigenvalues --- 0.32131 0.32142 0.32161 0.32181 0.32182 Eigenvalues --- 0.32187 0.32190 0.32190 0.32219 0.32240 Eigenvalues --- 0.32288 0.32299 0.32311 0.32323 0.32395 Eigenvalues --- 0.32663 0.32990 0.33771 0.40968 0.43602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.44951899D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19116 0.01206 -0.27117 -0.11219 0.15256 RFO-DIIS coefs: 0.06685 -0.03927 Iteration 1 RMS(Cart)= 0.00377199 RMS(Int)= 0.00000726 Iteration 2 RMS(Cart)= 0.00001092 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92166 0.00012 0.00007 0.00022 0.00030 2.92196 R2 2.92212 -0.00000 0.00001 0.00004 0.00005 2.92217 R3 2.07757 -0.00005 -0.00023 0.00007 -0.00016 2.07741 R4 2.07058 -0.00009 -0.00035 0.00010 -0.00025 2.07033 R5 2.91875 0.00010 0.00016 0.00011 0.00026 2.91901 R6 2.08124 -0.00004 -0.00003 -0.00011 -0.00013 2.08111 R7 2.96744 0.00009 -0.00013 0.00011 -0.00002 2.96742 R8 2.90686 0.00009 0.00061 -0.00005 0.00056 2.90742 R9 2.07839 -0.00005 -0.00026 0.00010 -0.00016 2.07823 R10 2.06953 -0.00006 -0.00031 0.00010 -0.00021 2.06932 R11 2.89946 0.00005 0.00015 0.00013 0.00028 2.89975 R12 2.07418 -0.00006 -0.00040 0.00022 -0.00018 2.07400 R13 2.07339 -0.00005 -0.00031 0.00012 -0.00018 2.07320 R14 2.90833 0.00008 0.00003 0.00018 0.00021 2.90854 R15 2.08993 -0.00003 -0.00001 0.00008 0.00007 2.09000 R16 2.69582 -0.00021 -0.00058 -0.00027 -0.00085 2.69496 R17 2.07680 -0.00006 -0.00031 0.00012 -0.00019 2.07661 R18 2.90581 -0.00005 -0.00031 0.00008 -0.00023 2.90558 R19 2.06990 -0.00004 -0.00027 0.00012 -0.00015 2.06974 R20 2.06601 -0.00006 -0.00024 0.00012 -0.00013 2.06589 R21 2.07258 -0.00003 -0.00013 0.00006 -0.00007 2.07251 R22 2.66648 0.00008 0.00040 -0.00022 0.00018 2.66665 R23 2.08349 -0.00003 -0.00030 0.00019 -0.00010 2.08339 R24 2.06713 -0.00005 -0.00009 -0.00008 -0.00017 2.06697 R25 2.07959 -0.00006 -0.00035 0.00012 -0.00022 2.07936 R26 2.91931 -0.00003 -0.00021 0.00014 -0.00008 2.91924 R27 2.91910 -0.00000 -0.00007 0.00005 -0.00002 2.91908 R28 2.91520 0.00004 -0.00008 0.00022 0.00014 2.91534 R29 2.06912 -0.00005 -0.00025 0.00010 -0.00014 2.06898 R30 2.07415 -0.00004 -0.00026 0.00016 -0.00010 2.07404 R31 2.07259 -0.00003 -0.00019 0.00008 -0.00011 2.07248 R32 2.07261 -0.00003 -0.00020 0.00008 -0.00011 2.07250 R33 2.07401 -0.00004 -0.00026 0.00015 -0.00011 2.07389 R34 2.06898 -0.00008 -0.00028 0.00010 -0.00018 2.06880 R35 2.07308 -0.00004 -0.00020 0.00009 -0.00012 2.07296 R36 2.07060 -0.00005 -0.00023 0.00010 -0.00013 2.07047 R37 2.07087 -0.00004 -0.00020 0.00011 -0.00009 2.07078 A1 1.98774 0.00001 -0.00054 0.00015 -0.00040 1.98734 A2 1.90176 -0.00000 0.00038 -0.00036 0.00002 1.90178 A3 1.93265 0.00002 0.00015 0.00022 0.00037 1.93302 A4 1.89167 -0.00001 -0.00011 0.00012 0.00000 1.89167 A5 1.88905 -0.00002 0.00015 -0.00023 -0.00008 1.88897 A6 1.85601 0.00001 0.00001 0.00011 0.00012 1.85613 A7 1.89778 -0.00001 -0.00025 -0.00019 -0.00044 1.89734 A8 1.87539 -0.00002 -0.00014 -0.00008 -0.00022 1.87517 A9 1.99026 0.00007 0.00014 0.00030 0.00044 1.99070 A10 1.86322 0.00000 -0.00009 -0.00004 -0.00013 1.86309 A11 1.99461 -0.00004 -0.00005 0.00008 0.00003 1.99464 A12 1.83355 0.00000 0.00039 -0.00009 0.00030 1.83385 A13 1.95800 -0.00002 -0.00019 0.00001 -0.00018 1.95782 A14 1.91257 -0.00000 0.00012 -0.00021 -0.00009 1.91248 A15 1.93498 0.00001 0.00001 0.00026 0.00026 1.93524 A16 1.89871 0.00002 0.00008 0.00011 0.00019 1.89890 A17 1.89946 -0.00002 0.00018 -0.00035 -0.00017 1.89929 A18 1.85704 -0.00000 -0.00020 0.00019 -0.00001 1.85703 A19 1.94291 0.00001 -0.00019 0.00016 -0.00003 1.94288 A20 1.92461 -0.00003 -0.00066 0.00034 -0.00031 1.92429 A21 1.91110 0.00001 0.00027 -0.00048 -0.00022 1.91088 A22 1.90168 0.00002 0.00080 -0.00002 0.00078 1.90246 A23 1.92225 -0.00001 0.00016 -0.00022 -0.00006 1.92218 A24 1.85948 -0.00001 -0.00039 0.00024 -0.00015 1.85933 A25 1.94998 -0.00000 0.00058 -0.00033 0.00025 1.95022 A26 1.88636 -0.00005 -0.00093 -0.00010 -0.00103 1.88533 A27 1.96875 0.00007 0.00013 0.00070 0.00084 1.96959 A28 1.87842 0.00004 0.00048 -0.00007 0.00041 1.87882 A29 1.88346 -0.00007 -0.00046 -0.00032 -0.00078 1.88268 A30 1.89418 0.00001 0.00023 0.00009 0.00032 1.89451 A31 1.91077 0.00002 0.00026 0.00008 0.00034 1.91111 A32 1.87722 -0.00002 0.00022 -0.00013 0.00009 1.87731 A33 1.97228 0.00003 -0.00029 0.00054 0.00025 1.97252 A34 1.85939 -0.00001 0.00001 -0.00038 -0.00038 1.85902 A35 1.97433 -0.00005 -0.00030 -0.00007 -0.00037 1.97396 A36 1.86317 0.00002 0.00014 -0.00010 0.00005 1.86322 A37 1.96798 0.00004 0.00040 -0.00014 0.00026 1.96823 A38 1.92651 -0.00002 -0.00018 0.00006 -0.00012 1.92639 A39 1.92128 -0.00001 0.00029 0.00000 0.00029 1.92157 A40 1.88038 -0.00005 -0.00059 -0.00032 -0.00091 1.87947 A41 1.87474 -0.00000 0.00013 0.00006 0.00020 1.87494 A42 1.89048 0.00003 -0.00007 0.00035 0.00028 1.89076 A43 2.00383 0.00015 0.00095 -0.00021 0.00073 2.00457 A44 1.94795 -0.00001 -0.00013 0.00006 -0.00007 1.94788 A45 1.86567 -0.00001 0.00116 -0.00131 -0.00015 1.86552 A46 1.96934 0.00001 -0.00026 0.00028 0.00002 1.96936 A47 1.89775 0.00003 -0.00016 0.00038 0.00022 1.89798 A48 1.88921 -0.00003 -0.00036 0.00028 -0.00009 1.88912 A49 1.89207 0.00001 -0.00024 0.00032 0.00008 1.89215 A50 1.91471 0.00000 0.00006 0.00013 0.00019 1.91490 A51 1.91529 0.00004 0.00040 -0.00010 0.00030 1.91558 A52 1.96564 -0.00002 -0.00007 -0.00006 -0.00014 1.96551 A53 1.87421 -0.00005 -0.00014 -0.00021 -0.00035 1.87386 A54 1.89548 0.00001 -0.00023 0.00012 -0.00011 1.89537 A55 1.89613 0.00001 -0.00002 0.00012 0.00010 1.89623 A56 1.96096 -0.00002 -0.00008 0.00005 -0.00003 1.96093 A57 1.94205 -0.00000 0.00014 -0.00011 0.00002 1.94207 A58 1.92598 -0.00004 -0.00003 -0.00013 -0.00016 1.92582 A59 1.88315 0.00000 -0.00015 0.00004 -0.00011 1.88305 A60 1.87060 0.00004 0.00010 0.00015 0.00025 1.87085 A61 1.87760 0.00002 0.00002 0.00002 0.00004 1.87764 A62 1.92593 -0.00004 0.00005 -0.00022 -0.00017 1.92576 A63 1.94188 -0.00001 0.00011 -0.00016 -0.00005 1.94183 A64 1.96116 0.00001 -0.00007 0.00011 0.00005 1.96120 A65 1.87785 0.00002 -0.00000 0.00004 0.00004 1.87789 A66 1.87080 0.00002 0.00002 0.00016 0.00018 1.87098 A67 1.88273 0.00001 -0.00011 0.00008 -0.00003 1.88270 A68 1.92228 -0.00001 0.00002 -0.00000 0.00002 1.92229 A69 1.95486 -0.00001 0.00009 -0.00011 -0.00002 1.95484 A70 1.95458 -0.00002 0.00001 -0.00015 -0.00014 1.95444 A71 1.87218 0.00002 0.00002 0.00013 0.00015 1.87233 A72 1.87223 0.00002 -0.00001 0.00011 0.00010 1.87233 A73 1.88387 0.00001 -0.00014 0.00005 -0.00009 1.88378 D1 -0.96497 -0.00000 -0.00144 0.00013 -0.00130 -0.96627 D2 1.04558 -0.00001 -0.00174 -0.00005 -0.00180 1.04378 D3 3.07010 0.00001 -0.00127 -0.00005 -0.00132 3.06878 D4 1.14908 -0.00001 -0.00167 0.00012 -0.00155 1.14753 D5 -3.12355 -0.00002 -0.00197 -0.00007 -0.00204 -3.12560 D6 -1.09904 0.00001 -0.00150 -0.00006 -0.00157 -1.10060 D7 -3.09860 0.00001 -0.00135 0.00016 -0.00119 -3.09978 D8 -1.08804 -0.00000 -0.00165 -0.00002 -0.00168 -1.08972 D9 0.93647 0.00002 -0.00118 -0.00002 -0.00120 0.93527 D10 0.97144 -0.00001 0.00023 0.00006 0.00029 0.97173 D11 2.98512 -0.00001 0.00050 -0.00042 0.00007 2.98519 D12 -1.24618 0.00002 0.00064 -0.00032 0.00033 -1.24585 D13 -1.14822 -0.00000 0.00019 0.00034 0.00053 -1.14770 D14 0.86546 -0.00001 0.00045 -0.00014 0.00030 0.86576 D15 2.91735 0.00002 0.00060 -0.00004 0.00056 2.91790 D16 3.12888 0.00001 0.00016 0.00027 0.00043 3.12931 D17 -1.14062 -0.00000 0.00042 -0.00021 0.00021 -1.14041 D18 0.91127 0.00003 0.00057 -0.00011 0.00046 0.91173 D19 0.95370 -0.00000 0.00144 -0.00007 0.00137 0.95507 D20 -1.15722 -0.00002 0.00138 -0.00007 0.00131 -1.15590 D21 3.08132 -0.00002 0.00155 -0.00033 0.00122 3.08254 D22 -1.06473 0.00002 0.00177 0.00014 0.00192 -1.06281 D23 3.10754 0.00001 0.00171 0.00015 0.00186 3.10940 D24 1.06289 0.00000 0.00188 -0.00011 0.00177 1.06466 D25 -3.08380 0.00004 0.00138 0.00024 0.00162 -3.08218 D26 1.08847 0.00002 0.00132 0.00024 0.00156 1.09003 D27 -0.95618 0.00002 0.00148 -0.00002 0.00147 -0.95471 D28 -3.08304 -0.00000 -0.00089 -0.00067 -0.00155 -3.08459 D29 -1.02785 -0.00003 -0.00078 -0.00091 -0.00169 -1.02954 D30 1.08676 -0.00000 -0.00058 -0.00087 -0.00145 1.08531 D31 1.00201 -0.00000 -0.00061 -0.00073 -0.00135 1.00066 D32 3.05720 -0.00003 -0.00051 -0.00098 -0.00148 3.05572 D33 -1.11137 -0.00000 -0.00031 -0.00094 -0.00125 -1.11262 D34 -1.03426 0.00001 -0.00073 -0.00067 -0.00139 -1.03566 D35 1.02093 -0.00002 -0.00062 -0.00091 -0.00153 1.01940 D36 3.13554 0.00001 -0.00042 -0.00087 -0.00129 3.13425 D37 -0.98363 -0.00001 0.00014 -0.00033 -0.00019 -0.98381 D38 1.12927 0.00000 0.00058 -0.00002 0.00056 1.12983 D39 -3.11329 -0.00002 -0.00012 0.00018 0.00006 -3.11323 D40 1.13526 -0.00001 0.00022 -0.00051 -0.00029 1.13497 D41 -3.03503 0.00001 0.00067 -0.00021 0.00046 -3.03457 D42 -0.99441 -0.00001 -0.00004 -0.00000 -0.00004 -0.99445 D43 -3.13139 -0.00001 0.00013 -0.00042 -0.00029 -3.13167 D44 -1.01849 0.00001 0.00057 -0.00011 0.00046 -1.01803 D45 1.02213 -0.00001 -0.00013 0.00009 -0.00004 1.02209 D46 0.97859 -0.00001 -0.00127 0.00019 -0.00108 0.97751 D47 -1.08485 -0.00002 -0.00160 0.00053 -0.00108 -1.08593 D48 3.10409 -0.00005 -0.00135 0.00004 -0.00131 3.10278 D49 -1.14766 0.00001 -0.00087 -0.00032 -0.00119 -1.14885 D50 3.07208 -0.00001 -0.00120 0.00002 -0.00119 3.07089 D51 0.97783 -0.00003 -0.00095 -0.00047 -0.00142 0.97642 D52 3.10179 0.00001 -0.00095 -0.00047 -0.00142 3.10037 D53 1.03834 -0.00001 -0.00128 -0.00013 -0.00142 1.03693 D54 -1.05590 -0.00003 -0.00103 -0.00062 -0.00165 -1.05755 D55 -0.95473 0.00001 0.00081 0.00000 0.00081 -0.95392 D56 -2.97977 0.00002 0.00042 0.00033 0.00074 -2.97903 D57 1.26173 0.00003 0.00040 0.00073 0.00113 1.26286 D58 1.11345 -0.00003 0.00030 -0.00035 -0.00005 1.11340 D59 -0.91159 -0.00002 -0.00009 -0.00003 -0.00012 -0.91171 D60 -2.95328 -0.00001 -0.00011 0.00038 0.00027 -2.95301 D61 -3.12867 -0.00003 0.00058 -0.00044 0.00014 -3.12853 D62 1.12947 -0.00001 0.00019 -0.00012 0.00007 1.12954 D63 -0.91221 -0.00001 0.00018 0.00028 0.00046 -0.91176 D64 1.33378 -0.00006 -0.00366 -0.00369 -0.00735 1.32643 D65 -2.78676 -0.00007 -0.00317 -0.00387 -0.00704 -2.79380 D66 -0.75596 -0.00005 -0.00273 -0.00407 -0.00680 -0.76276 D67 1.05915 0.00003 0.00611 -0.00041 0.00570 1.06485 D68 -3.12005 -0.00002 0.00549 -0.00087 0.00462 -3.11543 D69 -1.03399 0.00001 0.00548 -0.00040 0.00508 -1.02891 D70 -1.12446 0.00002 0.00624 -0.00090 0.00534 -1.11912 D71 0.97953 -0.00003 0.00562 -0.00136 0.00426 0.98378 D72 3.06559 -0.00000 0.00560 -0.00089 0.00472 3.07031 D73 3.11926 0.00004 0.00631 -0.00033 0.00598 3.12524 D74 -1.05994 -0.00001 0.00569 -0.00079 0.00490 -1.05504 D75 1.02613 0.00002 0.00567 -0.00032 0.00536 1.03148 D76 0.96740 0.00001 -0.00059 0.00139 0.00081 0.96821 D77 3.04038 0.00004 -0.00014 0.00108 0.00094 3.04132 D78 -1.16454 0.00005 0.00017 0.00078 0.00095 -1.16358 D79 -1.17852 0.00002 0.00018 -0.00098 -0.00080 -1.17932 D80 0.93522 0.00001 0.00003 -0.00098 -0.00094 0.93428 D81 3.01818 0.00001 0.00012 -0.00111 -0.00099 3.01720 D82 3.02405 -0.00001 -0.00025 -0.00081 -0.00106 3.02299 D83 -1.14539 -0.00002 -0.00040 -0.00080 -0.00120 -1.14659 D84 0.93757 -0.00002 -0.00031 -0.00094 -0.00124 0.93632 D85 0.97664 0.00000 -0.00002 -0.00090 -0.00092 0.97572 D86 3.09039 -0.00001 -0.00017 -0.00089 -0.00106 3.08932 D87 -1.10984 -0.00001 -0.00008 -0.00102 -0.00111 -1.11095 D88 -3.02218 0.00001 0.00062 -0.00050 0.00012 -3.02206 D89 -0.93904 0.00000 0.00072 -0.00070 0.00003 -0.93901 D90 1.17418 0.00000 0.00062 -0.00063 -0.00002 1.17416 D91 -0.94194 0.00001 0.00084 -0.00053 0.00031 -0.94162 D92 1.14120 0.00000 0.00094 -0.00072 0.00022 1.14142 D93 -3.02876 0.00000 0.00083 -0.00066 0.00017 -3.02859 D94 1.10505 0.00000 0.00048 -0.00044 0.00004 1.10509 D95 -3.09500 -0.00001 0.00058 -0.00063 -0.00006 -3.09505 D96 -0.98178 -0.00001 0.00047 -0.00057 -0.00010 -0.98188 D97 3.13437 -0.00002 -0.00027 -0.00107 -0.00134 3.13303 D98 -1.06683 -0.00001 -0.00018 -0.00098 -0.00116 -1.06799 D99 1.05250 -0.00002 -0.00029 -0.00110 -0.00139 1.05111 D100 1.01005 -0.00002 -0.00014 -0.00128 -0.00141 1.00863 D101 3.09203 -0.00001 -0.00004 -0.00119 -0.00123 3.09080 D102 -1.07182 -0.00002 -0.00015 -0.00131 -0.00146 -1.07328 D103 -1.02331 0.00002 0.00017 -0.00115 -0.00099 -1.02430 D104 1.05867 0.00003 0.00026 -0.00106 -0.00081 1.05787 D105 -3.10518 0.00002 0.00015 -0.00119 -0.00104 -3.10622 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.019396 0.001800 NO RMS Displacement 0.003774 0.001200 NO Predicted change in Energy=-1.670317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048030 -0.004147 -0.004366 2 6 0 0.000188 -0.022701 1.541006 3 6 0 1.477539 -0.063874 1.990175 4 6 0 2.300795 1.086320 1.384853 5 6 0 2.220202 1.083783 -0.147506 6 6 0 0.764008 1.147088 -0.641890 7 1 0 0.794290 0.970690 -1.726110 8 6 0 0.116167 2.526096 -0.435110 9 1 0 0.021683 2.795837 0.622202 10 1 0 0.710019 3.302782 -0.924220 11 1 0 -0.891267 2.537980 -0.868399 12 1 0 2.656961 0.135145 -0.511539 13 8 0 2.931436 2.167950 -0.741247 14 6 0 4.334427 2.017699 -0.759531 15 1 0 4.635841 1.079860 -1.254582 16 1 0 4.736844 2.860658 -1.328618 17 1 0 4.778813 2.034077 0.246960 18 1 0 1.938005 2.051742 1.760198 19 1 0 3.345452 0.998285 1.708198 20 1 0 1.928334 -1.020098 1.687073 21 1 0 1.555122 -0.017634 3.081482 22 1 0 -0.412741 0.934664 1.895614 23 6 0 -0.905093 -1.125681 2.196537 24 6 0 -0.845494 -1.002054 3.735222 25 1 0 0.141351 -1.256321 4.135468 26 1 0 -1.089878 0.016613 4.062610 27 1 0 -1.569124 -1.682143 4.200634 28 6 0 -2.375544 -0.913468 1.773608 29 1 0 -3.032346 -1.601141 2.319966 30 1 0 -2.709185 0.108730 1.993171 31 1 0 -2.532371 -1.095937 0.705612 32 6 0 -0.479407 -2.554776 1.800932 33 1 0 -1.131322 -3.291178 2.286780 34 1 0 -0.550718 -2.719985 0.720163 35 1 0 0.548509 -2.776668 2.109076 36 1 0 0.344352 -0.957705 -0.385504 37 1 0 -1.081873 0.067965 -0.359679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546235 0.000000 3 C 2.511797 1.544673 0.000000 4 C 2.938713 2.558732 1.538542 0.000000 5 C 2.519714 3.000641 2.537389 1.534479 0.000000 6 C 1.546346 2.591691 2.983844 2.544228 1.539131 7 H 2.150398 3.505919 3.917642 3.458470 2.130259 8 C 2.571893 3.227205 3.800432 3.187133 2.567089 9 H 2.870080 2.964594 3.488382 2.949311 2.890859 10 H 3.515189 4.200005 4.518535 3.574226 2.794261 11 H 2.814252 3.627260 4.533468 4.168180 3.509362 12 H 2.755649 3.360996 2.772943 2.151253 1.105980 13 O 3.760082 4.312754 3.815170 2.467374 1.426114 14 C 4.885087 5.314258 4.478352 3.098630 2.390967 15 H 4.967571 5.524512 4.670272 3.524074 2.657244 16 H 5.731995 6.243750 5.494573 4.055309 3.299363 17 H 5.245564 5.360985 4.282360 2.886800 2.757744 18 H 3.359272 2.847192 2.177326 1.097515 2.157757 19 H 3.931090 3.501594 2.167208 1.097092 2.171897 20 H 2.792694 2.175749 1.099751 2.160339 2.806632 21 H 3.477462 2.188816 1.095039 2.157149 3.475891 22 H 2.150420 1.101274 2.139901 2.765349 3.336010 23 C 2.614645 1.570293 2.616669 3.978631 4.488178 24 C 3.951744 2.547330 3.053171 4.447996 5.368872 25 H 4.329207 2.876279 2.794569 4.209163 5.304864 26 H 4.198354 2.747412 3.300469 4.450991 5.460820 27 H 4.776130 3.505725 4.097204 5.528949 6.396535 28 C 3.066818 2.547875 3.951577 5.100826 5.366616 29 H 4.105978 3.506353 4.776088 6.044773 6.394255 30 H 3.329360 2.749986 4.190281 5.140587 5.461875 31 H 2.805000 2.874643 4.335278 5.346318 5.297730 32 C 3.154504 2.590169 3.173333 4.600025 4.931877 33 H 4.150596 3.538282 4.160484 5.635193 6.024844 34 H 2.855418 2.872737 3.575148 4.802177 4.785342 35 H 3.536859 2.864907 2.869928 4.303218 4.773867 36 H 1.099319 2.168899 2.779730 3.337646 2.782649 37 H 1.095571 2.188989 3.477036 3.939909 3.461300 6 7 8 9 10 6 C 0.000000 7 H 1.098892 0.000000 8 C 1.537569 2.132093 0.000000 9 H 2.206206 3.072890 1.095260 0.000000 10 H 2.174774 2.467546 1.093220 1.766981 0.000000 11 H 2.173896 2.456252 1.096725 1.766878 1.775431 12 H 2.150417 2.375470 3.489716 3.912715 3.740964 13 O 2.397869 2.640223 2.854422 3.274126 2.501203 14 C 3.676914 3.816159 4.261154 4.595046 3.849012 15 H 3.920587 3.871921 4.815660 5.268524 4.523560 16 H 4.380792 4.390183 4.718150 5.103199 4.071158 17 H 4.206598 4.571676 4.737887 4.832326 4.419995 18 H 2.822534 3.825062 2.891968 2.349682 3.206112 19 H 3.494126 4.278278 4.166084 3.931669 4.380164 20 H 3.387688 4.110853 4.512550 4.396662 5.195233 21 H 3.980697 4.966748 4.572480 4.039197 5.271150 22 H 2.805136 3.817735 2.871354 2.296577 3.849680 23 C 4.001006 4.761284 4.615628 4.326170 5.653230 24 C 5.135019 6.033800 5.546558 4.986668 6.531587 25 H 5.383979 6.304284 5.932748 5.364452 6.834417 26 H 5.181427 6.161950 5.289758 4.560270 6.237549 27 H 6.074380 6.910103 6.483795 5.948794 7.503872 28 C 4.465121 5.083888 4.787240 4.564140 5.880114 29 H 5.544156 6.134182 5.876876 5.616308 6.969829 30 H 4.481607 5.181733 4.441039 4.069120 5.513991 31 H 4.208686 4.609869 4.629809 4.655755 5.702471 32 C 4.606220 5.146963 5.582997 5.501777 6.569032 33 H 5.645139 6.162368 6.542599 6.414982 7.561837 34 H 4.305572 4.627567 5.413018 5.546308 6.369237 35 H 4.796887 5.367657 5.897382 5.791472 6.796079 36 H 2.161482 2.391312 3.491619 3.899829 4.309952 37 H 2.156716 2.490388 2.735581 3.102130 3.740806 11 12 13 14 15 11 H 0.000000 12 H 4.300103 0.000000 13 O 3.842675 2.064073 0.000000 14 C 5.252659 2.533654 1.411132 0.000000 15 H 5.729239 2.315290 2.086252 1.102483 0.000000 16 H 5.656108 3.524479 2.020976 1.093791 1.785196 17 H 5.800669 2.946781 2.099352 1.100351 1.784825 18 H 3.892394 3.057945 2.694000 3.477503 4.160741 19 H 5.192235 2.479166 2.745780 2.847273 3.232619 20 H 5.209656 2.588316 4.131175 4.582944 4.515945 21 H 5.302599 3.761275 4.613489 5.159506 5.431093 22 H 3.231003 3.982045 4.433683 5.546022 5.952562 23 C 4.776656 4.648826 5.847866 6.787618 6.890326 24 C 5.807518 5.620977 6.659797 7.493550 7.699191 25 H 6.364095 5.464352 6.579708 7.229254 7.396677 26 H 5.541804 5.914024 6.623916 7.528643 7.885866 27 H 6.630537 6.585355 7.713653 8.552425 8.711466 28 C 4.593014 5.625619 6.632018 7.748048 7.893213 29 H 5.646434 6.587892 7.690499 8.766337 8.875036 30 H 4.170692 5.921975 6.598033 7.799615 8.089524 31 H 4.286734 5.470483 6.526833 7.680774 7.743366 32 C 5.764644 4.734976 6.356152 7.115933 6.979435 33 H 6.632637 5.824205 7.448291 8.206010 8.056513 34 H 5.503245 4.467445 6.176813 6.964179 6.725982 35 H 6.259697 4.448803 6.184815 6.748929 6.549297 36 H 3.738952 2.560931 4.072994 4.991356 4.829477 37 H 2.529052 3.742519 4.545567 5.770412 5.875120 16 17 18 19 20 16 H 0.000000 17 H 1.779731 0.000000 18 H 4.246012 3.218756 0.000000 19 H 3.824481 2.294037 1.758801 0.000000 20 H 5.660600 4.418953 3.072726 2.466281 0.000000 21 H 6.152796 4.757753 2.484896 2.474526 1.757441 22 H 6.373644 5.556888 2.606187 3.763401 3.056995 23 C 7.755583 6.789088 4.285980 4.776698 2.880800 24 C 8.469091 7.281407 4.579766 5.066972 3.448095 25 H 8.241620 6.888633 4.451198 4.608812 3.040353 26 H 8.432355 7.284976 4.314039 5.116550 3.978385 27 H 9.538076 8.350936 5.674291 6.127804 4.357580 28 C 8.628667 7.886920 5.234440 6.032319 4.306068 29 H 9.673682 8.861511 6.193650 6.914303 5.034532 30 H 8.605273 7.926306 5.042415 6.126267 4.782732 31 H 8.522571 7.966227 5.568151 6.319790 4.568031 32 C 8.144341 7.149915 5.202456 5.221340 2.857519 33 H 9.238591 8.212729 6.184243 6.227019 3.857324 34 H 7.956091 7.157439 5.481313 5.475572 3.157567 35 H 7.819165 6.671299 5.036464 4.715280 2.273223 36 H 5.896045 5.386578 4.024990 4.149228 2.609305 37 H 6.526518 6.211381 4.189142 4.974215 3.799265 21 22 23 24 25 21 H 0.000000 22 H 2.487095 0.000000 23 C 2.839641 2.139623 0.000000 24 C 2.675708 2.705976 1.544794 0.000000 25 H 2.154990 3.181883 2.207163 1.094857 0.000000 26 H 2.821313 2.448919 2.195725 1.097537 1.772453 27 H 3.712682 3.673965 2.183344 1.096709 1.763886 28 C 4.238301 2.698717 1.544710 2.489343 3.468529 29 H 4.912461 3.670520 2.183232 2.672860 3.672506 30 H 4.402806 2.442404 2.195421 2.782431 3.818161 31 H 4.849237 3.167377 2.207210 3.468847 4.351830 32 C 3.495170 3.491361 1.542732 2.507278 2.742514 33 H 4.308669 4.304313 2.179151 2.723926 3.029520 34 H 4.160901 3.841507 2.201605 3.482637 3.779627 35 H 3.093722 3.839733 2.201446 2.781519 2.565833 36 H 3.790738 3.059044 2.873372 4.289298 4.535369 37 H 4.336203 2.507040 2.826708 4.238988 4.843176 26 27 28 29 30 26 H 0.000000 27 H 1.770451 0.000000 28 C 2.785232 2.670511 0.000000 29 H 3.070361 2.384217 1.096718 0.000000 30 H 2.629300 3.062654 1.097458 1.770561 0.000000 31 H 3.819422 3.672418 1.094762 1.763900 1.772087 32 C 3.478491 2.776245 2.507981 2.774223 3.478954 33 H 3.754567 2.538406 2.732204 2.543859 3.759685 34 H 4.353345 3.771995 2.775470 3.157477 3.779041 35 H 3.781934 3.171272 3.483408 3.774766 4.353334 36 H 4.774100 5.021838 3.472974 4.374433 4.014905 37 H 4.422594 4.908843 2.680990 3.710897 2.861068 31 32 33 34 35 31 H 0.000000 32 C 2.746379 0.000000 33 H 3.046656 1.096964 0.000000 34 H 2.562166 1.095646 1.765687 0.000000 35 H 3.779734 1.095810 1.765823 1.772171 0.000000 36 H 3.079802 2.830144 3.842371 2.264791 3.094065 37 H 2.143235 3.451082 4.276684 3.036584 4.104245 36 37 36 H 0.000000 37 H 1.756924 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269192 0.959665 0.748865 2 6 0 0.993944 0.025613 -0.247692 3 6 0 0.222631 -1.310461 -0.325137 4 6 0 -1.261069 -1.104918 -0.676558 5 6 0 -1.945863 -0.163333 0.322993 6 6 0 -1.222978 1.192260 0.416428 7 1 0 -1.672008 1.727911 1.264376 8 6 0 -1.431820 2.074144 -0.825661 9 1 0 -1.002787 1.636413 -1.733360 10 1 0 -2.498549 2.232096 -1.005296 11 1 0 -0.958451 3.052262 -0.677299 12 1 0 -1.903405 -0.635555 1.322189 13 8 0 -3.311277 0.090287 -0.001233 14 6 0 -4.198343 -0.964919 0.300339 15 1 0 -4.132533 -1.260122 1.360524 16 1 0 -5.208901 -0.597576 0.099814 17 1 0 -4.024481 -1.858718 -0.317453 18 1 0 -1.357833 -0.685812 -1.686274 19 1 0 -1.771561 -2.075892 -0.691342 20 1 0 0.289100 -1.830889 0.641398 21 1 0 0.672271 -1.978255 -1.067422 22 1 0 0.925856 0.489559 -1.244147 23 6 0 2.532315 -0.131670 0.025243 24 6 0 3.168483 -1.014757 -1.071039 25 1 0 2.825440 -2.053246 -1.020313 26 1 0 2.938438 -0.632279 -2.073724 27 1 0 4.259872 -1.028293 -0.964002 28 6 0 3.218297 1.250796 -0.040690 29 1 0 4.307248 1.139595 0.027214 30 1 0 2.995247 1.760986 -0.986401 31 1 0 2.908482 1.909066 0.777355 32 6 0 2.829167 -0.764500 1.400535 33 1 0 3.912081 -0.863219 1.545040 34 1 0 2.445231 -0.153547 2.225016 35 1 0 2.395797 -1.766717 1.493013 36 1 0 0.336429 0.527269 1.757337 37 1 0 0.765503 1.935140 0.797870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5460484 0.4184368 0.3796609 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 902.1902082890 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+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. NBasis= 243 RedAO= T EigKep= 2.47D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530552/Gau-29685.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000685 -0.000095 0.000031 Ang= 0.08 deg. 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) = -546.957520460 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039593 0.000004313 -0.000032164 2 6 -0.000017898 0.000019689 0.000009049 3 6 0.000026429 0.000022550 -0.000008645 4 6 -0.000027050 -0.000047961 0.000043803 5 6 0.000106653 0.000044420 0.000047755 6 6 -0.000104687 -0.000005672 0.000005722 7 1 -0.000003712 -0.000015170 -0.000007766 8 6 -0.000011495 0.000032049 -0.000029042 9 1 -0.000003566 -0.000003448 0.000022696 10 1 0.000009637 -0.000019248 0.000015803 11 1 0.000007180 -0.000014716 0.000009407 12 1 -0.000006758 0.000014014 -0.000025788 13 8 -0.000041235 -0.000074921 -0.000086073 14 6 0.000050894 0.000073699 0.000024032 15 1 -0.000002466 -0.000017187 0.000002864 16 1 -0.000009985 0.000003068 0.000011618 17 1 -0.000002947 -0.000022718 -0.000010756 18 1 -0.000004429 0.000013920 -0.000021044 19 1 -0.000003480 -0.000015222 0.000021307 20 1 -0.000000740 0.000002300 -0.000006078 21 1 0.000004153 0.000007283 -0.000001894 22 1 -0.000001901 -0.000003582 0.000001208 23 6 -0.000011698 -0.000009561 0.000009664 24 6 0.000010632 -0.000005496 0.000037037 25 1 0.000002173 0.000006457 -0.000006910 26 1 0.000001007 0.000005447 -0.000005613 27 1 -0.000004266 0.000003766 -0.000012110 28 6 -0.000027700 -0.000001218 -0.000027174 29 1 0.000006628 -0.000002849 0.000004604 30 1 0.000008599 0.000001509 0.000007528 31 1 0.000009133 0.000009530 0.000002375 32 6 0.000011025 -0.000042315 -0.000013833 33 1 0.000000556 0.000007902 0.000005914 34 1 -0.000003318 0.000012663 0.000002891 35 1 0.000000111 0.000011366 0.000003015 36 1 0.000005206 0.000003182 0.000006575 37 1 -0.000010280 0.000002157 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106653 RMS 0.000025802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073963 RMS 0.000011981 Search for a local minimum. Step number 9 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.95D-06 DEPred=-1.67D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 1.4270D+00 6.7438D-02 Trust test= 1.17D+00 RLast= 2.25D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00230 0.00233 0.00272 0.00333 Eigenvalues --- 0.00356 0.00455 0.00471 0.00624 0.01055 Eigenvalues --- 0.01813 0.01957 0.03316 0.03762 0.04079 Eigenvalues --- 0.04253 0.04401 0.04521 0.04703 0.04800 Eigenvalues --- 0.04854 0.04993 0.05089 0.05236 0.05262 Eigenvalues --- 0.05302 0.05338 0.05383 0.05479 0.05486 Eigenvalues --- 0.05486 0.05563 0.05743 0.05840 0.06243 Eigenvalues --- 0.06616 0.07881 0.08096 0.08368 0.08603 Eigenvalues --- 0.09104 0.09701 0.10076 0.10512 0.12400 Eigenvalues --- 0.14372 0.14550 0.15026 0.15692 0.15866 Eigenvalues --- 0.15990 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16033 Eigenvalues --- 0.16060 0.16118 0.16312 0.17025 0.17478 Eigenvalues --- 0.20177 0.20363 0.25403 0.26750 0.27137 Eigenvalues --- 0.27333 0.27765 0.28037 0.28176 0.28453 Eigenvalues --- 0.28588 0.28729 0.29047 0.29666 0.31291 Eigenvalues --- 0.31662 0.31936 0.32012 0.32065 0.32104 Eigenvalues --- 0.32131 0.32143 0.32163 0.32180 0.32183 Eigenvalues --- 0.32187 0.32191 0.32195 0.32223 0.32244 Eigenvalues --- 0.32294 0.32302 0.32320 0.32337 0.32409 Eigenvalues --- 0.32671 0.33097 0.34662 0.40954 0.43604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.16631033D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54650 -0.35330 -0.36613 0.11625 0.16659 RFO-DIIS coefs: -0.04548 -0.08505 0.02062 Iteration 1 RMS(Cart)= 0.00178382 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92196 0.00000 0.00026 -0.00023 0.00003 2.92199 R2 2.92217 -0.00004 -0.00001 -0.00023 -0.00024 2.92193 R3 2.07741 -0.00000 -0.00001 -0.00003 -0.00004 2.07737 R4 2.07033 0.00001 -0.00006 0.00007 0.00001 2.07034 R5 2.91901 0.00001 0.00022 -0.00016 0.00007 2.91908 R6 2.08111 -0.00000 -0.00012 0.00009 -0.00003 2.08108 R7 2.96742 0.00000 0.00024 -0.00024 -0.00001 2.96742 R8 2.90742 -0.00004 0.00015 -0.00020 -0.00005 2.90738 R9 2.07823 -0.00000 -0.00002 -0.00000 -0.00002 2.07821 R10 2.06932 -0.00000 -0.00003 -0.00000 -0.00003 2.06929 R11 2.89975 0.00004 0.00018 0.00005 0.00023 2.89997 R12 2.07400 0.00001 0.00008 -0.00008 0.00000 2.07401 R13 2.07320 0.00000 -0.00001 0.00000 -0.00001 2.07320 R14 2.90854 0.00007 0.00009 0.00033 0.00041 2.90895 R15 2.09000 -0.00001 -0.00006 0.00008 0.00002 2.09001 R16 2.69496 -0.00001 -0.00039 0.00022 -0.00017 2.69479 R17 2.07661 0.00001 -0.00001 0.00003 0.00002 2.07662 R18 2.90558 -0.00000 -0.00014 0.00013 -0.00001 2.90558 R19 2.06974 0.00002 0.00006 0.00000 0.00006 2.06981 R20 2.06589 -0.00002 -0.00001 -0.00007 -0.00008 2.06580 R21 2.07251 -0.00001 0.00001 -0.00007 -0.00006 2.07245 R22 2.66665 0.00003 -0.00006 0.00018 0.00011 2.66676 R23 2.08339 0.00001 0.00008 -0.00004 0.00004 2.08343 R24 2.06697 -0.00001 -0.00013 0.00008 -0.00006 2.06691 R25 2.07936 -0.00001 0.00004 -0.00012 -0.00008 2.07928 R26 2.91924 0.00001 0.00014 -0.00011 0.00003 2.91927 R27 2.91908 0.00001 0.00003 0.00002 0.00005 2.91913 R28 2.91534 0.00001 0.00019 -0.00011 0.00008 2.91542 R29 2.06898 -0.00000 -0.00002 -0.00000 -0.00002 2.06896 R30 2.07404 0.00000 0.00005 -0.00005 -0.00000 2.07404 R31 2.07248 -0.00000 0.00001 -0.00004 -0.00004 2.07244 R32 2.07250 -0.00000 0.00000 -0.00002 -0.00002 2.07248 R33 2.07389 0.00000 0.00004 -0.00005 -0.00001 2.07388 R34 2.06880 -0.00000 -0.00003 -0.00001 -0.00005 2.06876 R35 2.07296 -0.00000 0.00001 -0.00005 -0.00003 2.07293 R36 2.07047 -0.00000 0.00002 -0.00006 -0.00004 2.07043 R37 2.07078 -0.00000 0.00001 -0.00002 -0.00002 2.07076 A1 1.98734 -0.00000 -0.00019 -0.00005 -0.00024 1.98710 A2 1.90178 0.00000 -0.00013 0.00017 0.00004 1.90181 A3 1.93302 -0.00001 0.00023 -0.00020 0.00003 1.93305 A4 1.89167 0.00000 0.00019 -0.00013 0.00006 1.89173 A5 1.88897 0.00000 -0.00024 0.00025 0.00001 1.88898 A6 1.85613 0.00000 0.00017 -0.00004 0.00013 1.85626 A7 1.89734 0.00001 -0.00020 -0.00005 -0.00025 1.89709 A8 1.87517 0.00000 -0.00015 0.00025 0.00009 1.87526 A9 1.99070 -0.00001 0.00024 -0.00023 0.00002 1.99072 A10 1.86309 -0.00000 -0.00007 0.00014 0.00007 1.86316 A11 1.99464 0.00001 0.00009 -0.00003 0.00005 1.99469 A12 1.83385 0.00000 0.00007 -0.00003 0.00004 1.83390 A13 1.95782 0.00001 -0.00009 0.00025 0.00016 1.95799 A14 1.91248 0.00001 -0.00024 0.00015 -0.00009 1.91239 A15 1.93524 -0.00001 0.00032 -0.00025 0.00007 1.93531 A16 1.89890 -0.00001 0.00008 -0.00015 -0.00007 1.89883 A17 1.89929 -0.00000 -0.00014 0.00001 -0.00013 1.89916 A18 1.85703 0.00000 0.00007 -0.00002 0.00005 1.85709 A19 1.94288 0.00001 0.00015 -0.00006 0.00009 1.94297 A20 1.92429 0.00000 0.00024 -0.00017 0.00007 1.92437 A21 1.91088 -0.00002 -0.00028 -0.00006 -0.00034 1.91054 A22 1.90246 -0.00001 -0.00003 -0.00014 -0.00017 1.90229 A23 1.92218 0.00001 -0.00016 0.00044 0.00028 1.92246 A24 1.85933 0.00001 0.00008 -0.00001 0.00007 1.85940 A25 1.95022 -0.00003 -0.00033 0.00001 -0.00032 1.94991 A26 1.88533 0.00001 0.00008 -0.00007 0.00002 1.88535 A27 1.96959 0.00004 0.00035 0.00033 0.00068 1.97027 A28 1.87882 0.00000 0.00043 -0.00040 0.00003 1.87885 A29 1.88268 -0.00001 -0.00066 0.00037 -0.00029 1.88239 A30 1.89451 -0.00002 0.00016 -0.00029 -0.00014 1.89437 A31 1.91111 0.00001 0.00004 -0.00006 -0.00002 1.91109 A32 1.87731 -0.00001 0.00021 -0.00024 -0.00003 1.87728 A33 1.97252 -0.00000 0.00025 -0.00030 -0.00005 1.97247 A34 1.85902 -0.00000 -0.00019 0.00019 0.00001 1.85902 A35 1.97396 -0.00001 -0.00059 0.00047 -0.00012 1.97383 A36 1.86322 0.00001 0.00030 -0.00006 0.00024 1.86346 A37 1.96823 -0.00001 -0.00007 -0.00002 -0.00009 1.96815 A38 1.92639 -0.00001 -0.00015 0.00006 -0.00009 1.92630 A39 1.92157 -0.00001 -0.00003 0.00003 -0.00000 1.92157 A40 1.87947 0.00001 -0.00048 0.00038 -0.00010 1.87937 A41 1.87494 0.00001 0.00021 -0.00021 0.00000 1.87494 A42 1.89076 0.00002 0.00054 -0.00025 0.00029 1.89105 A43 2.00457 0.00005 0.00014 0.00025 0.00039 2.00495 A44 1.94788 -0.00001 0.00013 -0.00028 -0.00015 1.94773 A45 1.86552 -0.00000 -0.00091 0.00086 -0.00004 1.86547 A46 1.96936 0.00001 0.00018 -0.00013 0.00005 1.96941 A47 1.89798 0.00002 0.00037 -0.00016 0.00021 1.89818 A48 1.88912 -0.00001 -0.00001 -0.00017 -0.00018 1.88895 A49 1.89215 0.00001 0.00024 -0.00011 0.00013 1.89228 A50 1.91490 0.00000 0.00018 -0.00021 -0.00004 1.91486 A51 1.91558 -0.00001 -0.00001 -0.00009 -0.00010 1.91549 A52 1.96551 -0.00000 -0.00013 0.00007 -0.00006 1.96545 A53 1.87386 0.00000 -0.00021 0.00025 0.00004 1.87389 A54 1.89537 0.00000 0.00011 -0.00005 0.00007 1.89544 A55 1.89623 0.00000 0.00006 0.00004 0.00009 1.89632 A56 1.96093 -0.00000 -0.00004 0.00002 -0.00001 1.96092 A57 1.94207 -0.00001 -0.00007 -0.00003 -0.00009 1.94198 A58 1.92582 -0.00001 -0.00015 0.00002 -0.00012 1.92570 A59 1.88305 0.00000 -0.00003 0.00004 0.00000 1.88305 A60 1.87085 0.00001 0.00026 -0.00008 0.00018 1.87104 A61 1.87764 0.00001 0.00004 0.00002 0.00006 1.87769 A62 1.92576 -0.00001 -0.00023 0.00017 -0.00006 1.92569 A63 1.94183 -0.00001 -0.00015 -0.00001 -0.00016 1.94167 A64 1.96120 -0.00000 0.00000 0.00000 0.00001 1.96121 A65 1.87789 0.00001 0.00007 -0.00002 0.00005 1.87794 A66 1.87098 0.00001 0.00027 -0.00011 0.00016 1.87114 A67 1.88270 0.00001 0.00006 -0.00004 0.00002 1.88272 A68 1.92229 -0.00001 -0.00004 0.00001 -0.00003 1.92226 A69 1.95484 -0.00001 -0.00011 -0.00001 -0.00013 1.95471 A70 1.95444 -0.00001 -0.00016 0.00004 -0.00012 1.95432 A71 1.87233 0.00001 0.00020 -0.00007 0.00013 1.87246 A72 1.87233 0.00001 0.00013 -0.00004 0.00009 1.87243 A73 1.88378 0.00001 0.00001 0.00006 0.00008 1.88386 D1 -0.96627 -0.00000 -0.00045 -0.00022 -0.00067 -0.96695 D2 1.04378 -0.00000 -0.00071 0.00005 -0.00067 1.04312 D3 3.06878 -0.00001 -0.00059 0.00004 -0.00055 3.06823 D4 1.14753 0.00000 -0.00043 -0.00030 -0.00073 1.14680 D5 -3.12560 0.00000 -0.00069 -0.00003 -0.00073 -3.12632 D6 -1.10060 -0.00000 -0.00057 -0.00004 -0.00060 -1.10121 D7 -3.09978 0.00000 -0.00018 -0.00036 -0.00053 -3.10031 D8 -1.08972 0.00000 -0.00044 -0.00009 -0.00053 -1.09025 D9 0.93527 -0.00000 -0.00031 -0.00010 -0.00041 0.93486 D10 0.97173 0.00001 0.00068 0.00028 0.00096 0.97269 D11 2.98519 0.00001 0.00059 0.00034 0.00094 2.98613 D12 -1.24585 0.00002 0.00125 -0.00006 0.00118 -1.24467 D13 -1.14770 0.00001 0.00084 0.00019 0.00103 -1.14667 D14 0.86576 0.00000 0.00075 0.00025 0.00101 0.86677 D15 2.91790 0.00001 0.00140 -0.00015 0.00125 2.91916 D16 3.12931 0.00000 0.00067 0.00017 0.00084 3.13015 D17 -1.14041 -0.00000 0.00058 0.00024 0.00082 -1.13959 D18 0.91173 0.00001 0.00123 -0.00017 0.00106 0.91279 D19 0.95507 -0.00000 0.00013 0.00001 0.00014 0.95521 D20 -1.15590 -0.00000 0.00026 -0.00006 0.00019 -1.15571 D21 3.08254 -0.00000 0.00012 0.00002 0.00014 3.08268 D22 -1.06281 -0.00000 0.00044 -0.00033 0.00012 -1.06269 D23 3.10940 -0.00000 0.00057 -0.00040 0.00017 3.10957 D24 1.06466 -0.00001 0.00043 -0.00031 0.00012 1.06477 D25 -3.08218 -0.00001 0.00035 -0.00036 -0.00001 -3.08219 D26 1.09003 -0.00000 0.00048 -0.00043 0.00004 1.09007 D27 -0.95471 -0.00001 0.00034 -0.00035 -0.00001 -0.95472 D28 -3.08459 0.00000 -0.00082 -0.00053 -0.00135 -3.08595 D29 -1.02954 0.00000 -0.00098 -0.00041 -0.00139 -1.03093 D30 1.08531 0.00000 -0.00100 -0.00037 -0.00137 1.08394 D31 1.00066 -0.00000 -0.00083 -0.00024 -0.00107 0.99960 D32 3.05572 -0.00000 -0.00099 -0.00011 -0.00110 3.05462 D33 -1.11262 -0.00000 -0.00101 -0.00008 -0.00109 -1.11370 D34 -1.03566 -0.00000 -0.00083 -0.00037 -0.00120 -1.03686 D35 1.01940 -0.00000 -0.00099 -0.00025 -0.00124 1.01816 D36 3.13425 -0.00000 -0.00101 -0.00021 -0.00122 3.13302 D37 -0.98381 -0.00001 -0.00008 0.00028 0.00020 -0.98361 D38 1.12983 -0.00002 0.00014 -0.00005 0.00009 1.12992 D39 -3.11323 -0.00001 0.00021 -0.00019 0.00002 -3.11321 D40 1.13497 0.00000 -0.00039 0.00052 0.00014 1.13511 D41 -3.03457 -0.00001 -0.00016 0.00019 0.00003 -3.03454 D42 -0.99445 -0.00001 -0.00009 0.00005 -0.00004 -0.99449 D43 -3.13167 -0.00000 -0.00033 0.00042 0.00009 -3.13158 D44 -1.01803 -0.00001 -0.00011 0.00009 -0.00002 -1.01805 D45 1.02209 -0.00001 -0.00004 -0.00005 -0.00009 1.02201 D46 0.97751 -0.00001 0.00005 -0.00035 -0.00031 0.97721 D47 -1.08593 0.00000 -0.00034 0.00018 -0.00017 -1.08610 D48 3.10278 -0.00001 -0.00080 0.00038 -0.00042 3.10236 D49 -1.14885 -0.00001 -0.00033 -0.00001 -0.00034 -1.14919 D50 3.07089 -0.00000 -0.00072 0.00052 -0.00020 3.07069 D51 0.97642 -0.00001 -0.00118 0.00072 -0.00046 0.97596 D52 3.10037 -0.00001 -0.00032 -0.00017 -0.00048 3.09988 D53 1.03693 -0.00000 -0.00071 0.00036 -0.00034 1.03658 D54 -1.05755 -0.00002 -0.00116 0.00056 -0.00060 -1.05815 D55 -0.95392 0.00000 -0.00033 -0.00002 -0.00036 -0.95428 D56 -2.97903 0.00001 -0.00050 0.00019 -0.00031 -2.97934 D57 1.26286 -0.00000 -0.00043 -0.00012 -0.00054 1.26231 D58 1.11340 0.00000 -0.00015 -0.00035 -0.00050 1.11290 D59 -0.91171 0.00001 -0.00032 -0.00014 -0.00046 -0.91216 D60 -2.95301 -0.00000 -0.00024 -0.00044 -0.00069 -2.95369 D61 -3.12853 -0.00002 -0.00009 -0.00071 -0.00080 -3.12933 D62 1.12954 -0.00001 -0.00025 -0.00050 -0.00076 1.12879 D63 -0.91176 -0.00002 -0.00018 -0.00080 -0.00099 -0.91274 D64 1.32643 -0.00001 -0.00361 -0.00084 -0.00445 1.32198 D65 -2.79380 -0.00003 -0.00427 -0.00034 -0.00460 -2.79840 D66 -0.76276 -0.00004 -0.00403 -0.00077 -0.00480 -0.76756 D67 1.06485 -0.00000 0.00005 -0.00040 -0.00036 1.06450 D68 -3.11543 -0.00001 -0.00072 0.00011 -0.00060 -3.11603 D69 -1.02891 0.00000 -0.00015 -0.00015 -0.00030 -1.02920 D70 -1.11912 -0.00000 0.00028 -0.00045 -0.00018 -1.11930 D71 0.98378 -0.00001 -0.00049 0.00006 -0.00042 0.98336 D72 3.07031 0.00000 0.00008 -0.00020 -0.00012 3.07019 D73 3.12524 -0.00000 0.00064 -0.00091 -0.00027 3.12497 D74 -1.05504 -0.00001 -0.00012 -0.00039 -0.00052 -1.05556 D75 1.03148 0.00000 0.00044 -0.00065 -0.00021 1.03127 D76 0.96821 0.00000 0.00055 -0.00038 0.00017 0.96838 D77 3.04132 0.00002 0.00051 -0.00020 0.00032 3.04163 D78 -1.16358 0.00003 0.00032 0.00016 0.00048 -1.16311 D79 -1.17932 -0.00000 -0.00031 -0.00000 -0.00031 -1.17964 D80 0.93428 -0.00000 -0.00043 0.00004 -0.00039 0.93390 D81 3.01720 -0.00001 -0.00052 0.00006 -0.00046 3.01674 D82 3.02299 0.00001 -0.00028 0.00008 -0.00020 3.02279 D83 -1.14659 0.00000 -0.00039 0.00012 -0.00027 -1.14686 D84 0.93632 0.00000 -0.00048 0.00014 -0.00034 0.93598 D85 0.97572 -0.00000 -0.00029 -0.00008 -0.00037 0.97535 D86 3.08932 -0.00000 -0.00041 -0.00003 -0.00044 3.08888 D87 -1.11095 -0.00001 -0.00050 -0.00001 -0.00051 -1.11145 D88 -3.02206 -0.00000 -0.00097 -0.00036 -0.00132 -3.02338 D89 -0.93901 -0.00000 -0.00113 -0.00028 -0.00141 -0.94043 D90 1.17416 -0.00001 -0.00115 -0.00034 -0.00149 1.17267 D91 -0.94162 -0.00000 -0.00089 -0.00051 -0.00140 -0.94302 D92 1.14142 -0.00000 -0.00104 -0.00044 -0.00149 1.13993 D93 -3.02859 -0.00001 -0.00107 -0.00050 -0.00157 -3.03016 D94 1.10509 0.00000 -0.00084 -0.00042 -0.00125 1.10383 D95 -3.09505 0.00000 -0.00099 -0.00034 -0.00134 -3.09639 D96 -0.98188 -0.00000 -0.00102 -0.00040 -0.00142 -0.98330 D97 3.13303 0.00000 -0.00005 -0.00080 -0.00085 3.13217 D98 -1.06799 0.00000 0.00010 -0.00089 -0.00080 -1.06879 D99 1.05111 0.00000 -0.00009 -0.00079 -0.00087 1.05024 D100 1.00863 0.00000 -0.00027 -0.00055 -0.00082 1.00781 D101 3.09080 0.00000 -0.00012 -0.00064 -0.00076 3.09004 D102 -1.07328 0.00000 -0.00030 -0.00053 -0.00084 -1.07412 D103 -1.02430 -0.00001 -0.00011 -0.00084 -0.00095 -1.02525 D104 1.05787 -0.00001 0.00004 -0.00093 -0.00089 1.05698 D105 -3.10622 -0.00001 -0.00014 -0.00082 -0.00097 -3.10718 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.010166 0.001800 NO RMS Displacement 0.001784 0.001200 NO Predicted change in Energy=-2.599004D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047795 -0.005282 -0.004946 2 6 0 0.000153 -0.022877 1.540461 3 6 0 1.477566 -0.063985 1.989555 4 6 0 2.301092 1.085728 1.383747 5 6 0 2.220380 1.082803 -0.148726 6 6 0 0.763786 1.146015 -0.642628 7 1 0 0.793667 0.969680 -1.726877 8 6 0 0.115960 2.524921 -0.435154 9 1 0 0.021764 2.794173 0.622343 10 1 0 0.709844 3.301748 -0.923905 11 1 0 -0.891573 2.536926 -0.868128 12 1 0 2.656969 0.134004 -0.512565 13 8 0 2.931149 2.166521 -0.743627 14 6 0 4.334591 2.019496 -0.757609 15 1 0 4.639408 1.080912 -1.249203 16 1 0 4.736573 2.861854 -1.327831 17 1 0 4.776149 2.039443 0.250014 18 1 0 1.938634 2.051437 1.758678 19 1 0 3.345636 0.997277 1.707332 20 1 0 1.928163 -1.020401 1.686802 21 1 0 1.555306 -0.017228 3.080815 22 1 0 -0.412678 0.934725 1.894492 23 6 0 -0.905256 -1.125420 2.196541 24 6 0 -0.844339 -1.002009 3.735207 25 1 0 0.142584 -1.257208 4.134634 26 1 0 -1.087490 0.016887 4.062793 27 1 0 -1.568342 -1.681422 4.200982 28 6 0 -2.375905 -0.912133 1.774753 29 1 0 -3.032552 -1.600406 2.320523 30 1 0 -2.708966 0.109859 1.996124 31 1 0 -2.533374 -1.092844 0.706578 32 6 0 -0.480659 -2.554710 1.800307 33 1 0 -1.132049 -3.290842 2.287229 34 1 0 -0.553732 -2.719787 0.719656 35 1 0 0.547680 -2.776802 2.106855 36 1 0 0.345199 -0.958811 -0.385467 37 1 0 -1.081596 0.066213 -0.360521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546251 0.000000 3 C 2.511616 1.544710 0.000000 4 C 2.938715 2.558883 1.538518 0.000000 5 C 2.519766 3.000881 2.537547 1.534601 0.000000 6 C 1.546217 2.591393 2.983617 2.544237 1.539351 7 H 2.150269 3.505757 3.917659 3.458581 2.130461 8 C 2.571736 3.226103 3.799424 3.186610 2.567164 9 H 2.869718 2.962968 3.486790 2.948535 2.890890 10 H 3.514961 4.198796 4.517279 3.573244 2.793982 11 H 2.814226 3.626164 4.532540 4.167736 3.509453 12 H 2.755509 3.361279 2.773229 2.151378 1.105988 13 O 3.759852 4.312918 3.815540 2.467957 1.426024 14 C 4.885850 5.314110 4.477766 3.097168 2.391238 15 H 4.969695 5.524786 4.668788 3.521388 2.657583 16 H 5.732424 6.243593 5.494244 4.054486 3.299476 17 H 5.245603 5.359903 4.281479 2.884586 2.757918 18 H 3.359519 2.847474 2.177361 1.097517 2.157736 19 H 3.930954 3.501545 2.166936 1.097089 2.172204 20 H 2.792291 2.175706 1.099740 2.160254 2.806782 21 H 3.477355 2.188887 1.095023 2.157022 3.475964 22 H 2.150493 1.101258 2.139973 2.765539 3.336114 23 C 2.614669 1.570289 2.616740 3.978752 4.488444 24 C 3.951797 2.547308 3.052611 4.447667 5.368788 25 H 4.328936 2.876385 2.794158 4.209023 5.304720 26 H 4.198567 2.747128 3.299147 4.449966 5.460319 27 H 4.776122 3.505613 4.096836 5.528693 6.396508 28 C 3.067540 2.547807 3.951549 5.100846 5.367064 29 H 4.106215 3.506336 4.776117 6.044883 6.394536 30 H 3.331571 2.750376 4.190145 5.140817 5.463099 31 H 2.804845 2.873838 4.335000 5.345726 5.297467 32 C 3.153711 2.590150 3.173984 4.600483 4.932124 33 H 4.150250 3.538240 4.160686 5.635343 6.025067 34 H 2.854743 2.872949 3.576605 4.803434 4.786384 35 H 3.534914 2.864383 2.870160 4.303077 4.773062 36 H 1.099299 2.168924 2.779155 3.337031 2.782183 37 H 1.095577 2.189029 3.476941 3.940109 3.461409 6 7 8 9 10 6 C 0.000000 7 H 1.098901 0.000000 8 C 1.537566 2.132279 0.000000 9 H 2.206167 3.073019 1.095294 0.000000 10 H 2.174675 2.467860 1.093177 1.766909 0.000000 11 H 2.173867 2.456369 1.096692 1.766879 1.775556 12 H 2.150634 2.375879 3.489872 3.912649 3.741003 13 O 2.397728 2.639704 2.854628 3.274804 2.501087 14 C 3.677885 3.818342 4.261018 4.594003 3.848456 15 H 3.923343 3.876889 4.817616 5.268831 4.525418 16 H 4.381398 4.391591 4.718100 5.102664 4.070775 17 H 4.206434 4.573036 4.735241 4.828294 4.416598 18 H 2.822469 3.824950 2.891233 2.348895 3.204599 19 H 3.494336 4.278680 4.165903 3.931178 4.379657 20 H 3.387533 4.111047 4.511773 4.395271 5.194331 21 H 3.980410 4.966687 4.571244 4.037303 5.269553 22 H 2.804583 3.817172 2.869744 2.294482 3.847884 23 C 4.000749 4.761196 4.614508 4.324428 5.652039 24 C 5.134736 6.033654 5.545568 4.985084 6.530324 25 H 5.383642 6.303986 5.931961 5.363252 6.833350 26 H 5.181037 6.161724 5.288672 4.558559 6.236015 27 H 6.074025 6.909916 6.482588 5.946936 7.502438 28 C 4.465127 5.084173 4.786065 4.562190 5.878894 29 H 5.543940 6.134064 5.875816 5.614712 6.968713 30 H 4.482927 5.183480 4.441153 4.068133 5.513890 31 H 4.207624 4.609219 4.627174 4.652389 5.699945 32 C 4.605642 5.146480 5.581746 5.500053 6.567856 33 H 5.644816 6.162262 6.541559 6.413310 7.560833 34 H 4.305356 4.627437 5.411935 5.544766 6.368422 35 H 4.795294 5.366016 5.895461 5.789311 6.794157 36 H 2.161398 2.391565 3.491621 3.899383 4.309901 37 H 2.156615 2.489938 2.735865 3.102449 3.741035 11 12 13 14 15 11 H 0.000000 12 H 4.300304 0.000000 13 O 3.842643 2.063902 0.000000 14 C 5.252879 2.535654 1.411191 0.000000 15 H 5.732098 2.317182 2.086217 1.102506 0.000000 16 H 5.656230 3.525703 2.020975 1.093760 1.785324 17 H 5.798345 2.950110 2.099404 1.100307 1.784694 18 H 3.891771 3.057957 2.694413 3.474669 4.157336 19 H 5.192057 2.479405 2.747022 2.845856 3.228303 20 H 5.208950 2.588634 4.131518 4.583341 4.515140 21 H 5.301421 3.761504 4.613898 5.158116 5.428319 22 H 3.229312 3.982186 4.433753 5.544990 5.952122 23 C 4.775475 4.649177 5.848031 6.787745 6.890889 24 C 5.806633 5.620787 6.659869 7.492409 7.697687 25 H 6.363376 5.463887 6.579927 7.227983 7.394182 26 H 5.541025 5.913425 6.623599 7.526332 7.883325 27 H 6.629355 6.585328 7.713705 8.551551 8.710405 28 C 4.591739 5.626371 6.632132 7.748423 7.895008 29 H 5.645246 6.588263 7.690545 8.766606 8.876451 30 H 4.171032 5.923458 6.599014 7.800092 8.091581 31 H 4.283741 5.470934 6.525915 7.681109 7.745908 32 C 5.763172 4.735322 6.356261 7.117087 6.980856 33 H 6.631515 5.824523 7.448388 8.207001 8.057810 34 H 5.501657 4.468903 6.177508 6.966980 6.729816 35 H 6.257609 4.447836 6.184061 6.749097 6.548841 36 H 3.739351 2.560211 4.072238 4.992399 4.831847 37 H 2.529466 3.742269 4.545348 5.771314 5.877861 16 17 18 19 20 16 H 0.000000 17 H 1.779753 0.000000 18 H 4.244028 3.213674 0.000000 19 H 3.824077 2.292652 1.758847 0.000000 20 H 5.661015 4.420185 3.072697 2.465903 0.000000 21 H 6.151888 4.755750 2.484826 2.474057 1.757455 22 H 6.372752 5.554155 2.606560 3.763491 3.056990 23 C 7.755630 6.788497 4.286240 4.776531 2.880820 24 C 8.468198 7.279209 4.579862 5.066094 3.447182 25 H 8.240748 6.886806 4.451751 4.608041 3.039119 26 H 8.430444 7.280816 4.313441 5.114878 3.976866 27 H 9.537352 8.349105 5.674325 6.127063 4.357017 28 C 8.628810 7.885969 5.234334 6.032117 4.306328 29 H 9.673756 8.860662 6.193894 6.914134 5.034550 30 H 8.605708 7.924591 5.042449 6.126101 4.782900 31 H 8.522358 7.965475 5.567070 6.319246 4.568522 32 C 8.145178 7.151481 5.203009 5.221666 2.858218 33 H 9.239321 8.213951 6.184530 6.226870 3.857500 34 H 7.958282 7.160899 5.482339 5.476965 3.159602 35 H 7.819101 6.672632 5.036653 4.715066 2.273130 36 H 5.896585 5.387642 4.024673 4.148339 2.608423 37 H 6.527051 6.211245 4.189738 4.974262 3.798804 21 22 23 24 25 21 H 0.000000 22 H 2.487275 0.000000 23 C 2.839788 2.139641 0.000000 24 C 2.675130 2.706567 1.544809 0.000000 25 H 2.154964 3.182942 2.207157 1.094844 0.000000 26 H 2.819543 2.449353 2.195671 1.097535 1.772445 27 H 3.712344 3.674191 2.183256 1.096690 1.763981 28 C 4.238051 2.698052 1.544735 2.489409 3.468559 29 H 4.912529 3.670441 2.183202 2.673516 3.672910 30 H 4.401900 2.442063 2.195324 2.781635 3.817516 31 H 4.848841 3.165364 2.207220 3.468961 4.351935 32 C 3.496236 3.491368 1.542775 2.507385 2.742449 33 H 4.309084 4.304318 2.179154 2.723633 3.028740 34 H 4.162564 3.841301 2.201537 3.482638 3.779692 35 H 3.095021 3.839638 2.201393 2.781930 2.566156 36 H 3.790257 3.059097 2.873702 4.289152 4.534469 37 H 4.336243 2.507358 2.826597 4.239384 4.843188 26 27 28 29 30 26 H 0.000000 27 H 1.770471 0.000000 28 C 2.785358 2.670309 0.000000 29 H 3.071548 2.384659 1.096709 0.000000 30 H 2.628488 3.061226 1.097452 1.770579 0.000000 31 H 3.819197 3.672679 1.094738 1.763978 1.772077 32 C 3.478534 2.776495 2.508121 2.773711 3.479026 33 H 3.754422 2.538314 2.732776 2.543736 3.759810 34 H 4.353257 3.771905 2.775096 3.156000 3.779061 35 H 3.782086 3.172187 3.483480 3.774602 4.353253 36 H 4.774056 5.021884 3.474642 4.375297 4.017705 37 H 4.423593 4.909018 2.681752 3.711044 2.864264 31 32 33 34 35 31 H 0.000000 32 C 2.747168 0.000000 33 H 3.048502 1.096947 0.000000 34 H 2.562440 1.095627 1.765740 0.000000 35 H 3.780130 1.095800 1.765860 1.772197 0.000000 36 H 3.081672 2.829584 3.842386 2.265041 3.091562 37 H 2.142375 3.449571 4.275856 3.034340 4.101855 36 37 36 H 0.000000 37 H 1.756998 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269430 0.959714 0.749236 2 6 0 0.993834 0.025527 -0.247472 3 6 0 0.222285 -1.310497 -0.324137 4 6 0 -1.261530 -1.105126 -0.675067 5 6 0 -1.946060 -0.162861 0.324210 6 6 0 -1.222493 1.192691 0.416562 7 1 0 -1.671300 1.729235 1.264073 8 6 0 -1.430790 2.073382 -0.826460 9 1 0 -1.001583 1.634550 -1.733586 10 1 0 -2.497418 2.231151 -1.006596 11 1 0 -0.957183 3.051481 -0.678978 12 1 0 -1.903413 -0.634527 1.323671 13 8 0 -3.311427 0.091520 0.000780 14 6 0 -4.198600 -0.964973 0.297776 15 1 0 -4.133136 -1.264261 1.356860 16 1 0 -5.209035 -0.596921 0.098099 17 1 0 -4.024249 -1.856405 -0.323212 18 1 0 -1.358775 -0.686517 -1.684945 19 1 0 -1.771695 -2.076278 -0.689151 20 1 0 0.289051 -1.830472 0.642608 21 1 0 0.671494 -1.978672 -1.066316 22 1 0 0.925379 0.489224 -1.244000 23 6 0 2.532288 -0.131791 0.024955 24 6 0 3.167648 -1.016632 -1.070404 25 1 0 2.824560 -2.055001 -1.017822 26 1 0 2.936830 -0.635656 -2.073482 27 1 0 4.259091 -1.029885 -0.964078 28 6 0 3.218509 1.250468 -0.043356 29 1 0 4.307381 1.139199 0.025538 30 1 0 2.996157 1.758558 -0.990354 31 1 0 2.908098 1.910516 0.772998 32 6 0 2.829540 -0.762738 1.401073 33 1 0 3.912448 -0.862364 1.544868 34 1 0 2.446801 -0.149994 2.224756 35 1 0 2.395115 -1.764315 1.495390 36 1 0 0.336426 0.527145 1.757628 37 1 0 0.766013 1.935053 0.798309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5462311 0.4184524 0.3796743 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 902.2035143864 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+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. NBasis= 243 RedAO= T EigKep= 2.47D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530552/Gau-29685.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000304 -0.000019 0.000062 Ang= 0.04 deg. 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) = -546.957520837 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008209 0.000018752 0.000016777 2 6 0.000011632 -0.000015736 -0.000005822 3 6 -0.000008430 0.000018793 -0.000019326 4 6 -0.000005353 -0.000007536 -0.000010139 5 6 0.000024417 -0.000006730 0.000031594 6 6 0.000004525 -0.000002820 0.000010360 7 1 0.000004148 0.000006035 -0.000002287 8 6 0.000013914 0.000011705 0.000003855 9 1 -0.000008192 -0.000008338 -0.000004890 10 1 0.000002216 0.000005531 -0.000013223 11 1 -0.000004994 0.000000763 -0.000006704 12 1 -0.000004393 -0.000001592 -0.000017090 13 8 -0.000021487 0.000010929 -0.000024275 14 6 -0.000010144 -0.000017107 0.000021202 15 1 0.000005879 -0.000001068 -0.000009584 16 1 -0.000004387 0.000003968 -0.000002219 17 1 -0.000001598 0.000002011 0.000003646 18 1 0.000001167 0.000010625 -0.000003112 19 1 0.000000459 -0.000001633 0.000004379 20 1 0.000003337 -0.000006934 0.000001168 21 1 0.000002274 0.000004895 0.000005111 22 1 -0.000001808 -0.000005772 0.000003569 23 6 0.000008459 -0.000003799 0.000001316 24 6 -0.000007836 -0.000000373 -0.000001558 25 1 0.000000051 -0.000005660 0.000000336 26 1 -0.000000974 0.000004086 0.000002340 27 1 -0.000002908 -0.000002329 0.000008131 28 6 0.000011970 0.000001676 0.000005444 29 1 -0.000005426 -0.000004249 0.000000238 30 1 -0.000001043 0.000002584 0.000002770 31 1 -0.000000846 -0.000003462 -0.000003494 32 6 -0.000003280 0.000010735 0.000000458 33 1 -0.000001711 -0.000003737 0.000003973 34 1 -0.000001906 -0.000002133 -0.000003278 35 1 0.000004661 -0.000000783 0.000001918 36 1 -0.000001642 -0.000005207 0.000002529 37 1 -0.000008959 -0.000006091 -0.000004114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031594 RMS 0.000008739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034253 RMS 0.000005535 Search for a local minimum. Step number 10 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -3.76D-07 DEPred=-2.60D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 1.12D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00231 0.00250 0.00258 0.00288 Eigenvalues --- 0.00356 0.00471 0.00475 0.00664 0.00836 Eigenvalues --- 0.01778 0.01984 0.03341 0.03794 0.04085 Eigenvalues --- 0.04253 0.04383 0.04526 0.04710 0.04804 Eigenvalues --- 0.04846 0.04988 0.05094 0.05240 0.05265 Eigenvalues --- 0.05335 0.05349 0.05429 0.05481 0.05487 Eigenvalues --- 0.05489 0.05586 0.05749 0.05885 0.06253 Eigenvalues --- 0.06657 0.07864 0.07925 0.08269 0.08480 Eigenvalues --- 0.09046 0.09719 0.10212 0.10518 0.12329 Eigenvalues --- 0.14387 0.14532 0.15052 0.15593 0.15801 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16017 0.16026 0.16053 Eigenvalues --- 0.16063 0.16106 0.16287 0.16882 0.17523 Eigenvalues --- 0.20431 0.20585 0.25855 0.26576 0.27212 Eigenvalues --- 0.27350 0.27737 0.28056 0.28255 0.28455 Eigenvalues --- 0.28578 0.28835 0.29613 0.29793 0.31434 Eigenvalues --- 0.31657 0.31934 0.32014 0.32065 0.32100 Eigenvalues --- 0.32130 0.32143 0.32166 0.32182 0.32186 Eigenvalues --- 0.32188 0.32191 0.32200 0.32222 0.32233 Eigenvalues --- 0.32296 0.32317 0.32324 0.32423 0.32435 Eigenvalues --- 0.32716 0.33027 0.35335 0.41006 0.44171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.24657701D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95486 0.41069 -0.42287 -0.03983 0.12190 RFO-DIIS coefs: 0.03606 -0.04652 -0.02818 0.01388 Iteration 1 RMS(Cart)= 0.00073524 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92199 -0.00000 0.00011 -0.00010 0.00000 2.92199 R2 2.92193 0.00001 0.00002 -0.00002 -0.00000 2.92193 R3 2.07737 0.00000 0.00002 -0.00002 0.00001 2.07738 R4 2.07034 0.00001 0.00002 0.00001 0.00003 2.07037 R5 2.91908 -0.00001 0.00006 -0.00008 -0.00002 2.91906 R6 2.08108 -0.00000 -0.00005 0.00005 -0.00000 2.08107 R7 2.96742 0.00001 0.00008 -0.00005 0.00004 2.96745 R8 2.90738 -0.00000 -0.00002 -0.00002 -0.00004 2.90734 R9 2.07821 0.00001 0.00003 -0.00001 0.00002 2.07823 R10 2.06929 0.00001 0.00003 -0.00002 0.00002 2.06931 R11 2.89997 -0.00001 0.00005 -0.00007 -0.00002 2.89996 R12 2.07401 0.00001 0.00007 -0.00005 0.00003 2.07403 R13 2.07320 0.00000 0.00004 -0.00003 0.00001 2.07321 R14 2.90895 -0.00001 0.00008 -0.00006 0.00002 2.90897 R15 2.09001 0.00001 -0.00001 0.00003 0.00002 2.09004 R16 2.69479 -0.00001 -0.00007 0.00003 -0.00004 2.69476 R17 2.07662 0.00000 0.00003 -0.00002 0.00001 2.07664 R18 2.90558 0.00001 0.00002 -0.00001 0.00001 2.90559 R19 2.06981 -0.00001 0.00004 -0.00003 0.00001 2.06981 R20 2.06580 0.00001 0.00004 -0.00001 0.00002 2.06583 R21 2.07245 0.00001 0.00002 -0.00001 0.00001 2.07246 R22 2.66676 -0.00001 -0.00008 0.00009 0.00001 2.66677 R23 2.08343 0.00001 0.00007 -0.00004 0.00003 2.08346 R24 2.06691 0.00000 -0.00004 0.00004 0.00001 2.06691 R25 2.07928 0.00000 0.00005 -0.00006 -0.00000 2.07928 R26 2.91927 0.00001 0.00006 -0.00003 0.00002 2.91929 R27 2.91913 -0.00000 0.00002 -0.00003 -0.00001 2.91912 R28 2.91542 -0.00000 0.00009 -0.00010 -0.00001 2.91541 R29 2.06896 0.00000 0.00003 -0.00003 0.00000 2.06896 R30 2.07404 0.00000 0.00006 -0.00004 0.00001 2.07405 R31 2.07244 0.00001 0.00003 -0.00001 0.00002 2.07246 R32 2.07248 0.00001 0.00003 -0.00001 0.00002 2.07250 R33 2.07388 0.00000 0.00005 -0.00004 0.00001 2.07389 R34 2.06876 0.00000 0.00002 -0.00001 0.00001 2.06876 R35 2.07293 0.00001 0.00003 -0.00002 0.00001 2.07294 R36 2.07043 0.00000 0.00003 -0.00002 0.00001 2.07044 R37 2.07076 0.00000 0.00004 -0.00003 0.00001 2.07077 A1 1.98710 0.00001 0.00006 0.00007 0.00013 1.98723 A2 1.90181 -0.00001 -0.00014 0.00005 -0.00009 1.90172 A3 1.93305 -0.00000 0.00009 -0.00008 0.00001 1.93305 A4 1.89173 -0.00000 0.00005 -0.00009 -0.00004 1.89169 A5 1.88898 -0.00000 -0.00010 0.00014 0.00004 1.88902 A6 1.85626 -0.00000 0.00005 -0.00009 -0.00005 1.85621 A7 1.89709 -0.00001 -0.00006 0.00006 -0.00001 1.89708 A8 1.87526 0.00000 -0.00002 0.00006 0.00004 1.87531 A9 1.99072 0.00000 0.00013 -0.00017 -0.00004 1.99068 A10 1.86316 -0.00000 -0.00002 -0.00001 -0.00003 1.86314 A11 1.99469 0.00001 -0.00000 0.00007 0.00007 1.99476 A12 1.83390 -0.00000 -0.00003 -0.00000 -0.00004 1.83386 A13 1.95799 0.00001 -0.00001 0.00009 0.00008 1.95807 A14 1.91239 -0.00000 -0.00009 0.00010 0.00001 1.91239 A15 1.93531 -0.00000 0.00010 -0.00012 -0.00002 1.93529 A16 1.89883 -0.00001 0.00004 -0.00005 -0.00000 1.89882 A17 1.89916 -0.00000 -0.00011 0.00003 -0.00007 1.89909 A18 1.85709 0.00000 0.00006 -0.00007 -0.00000 1.85708 A19 1.94297 -0.00000 0.00009 -0.00007 0.00002 1.94299 A20 1.92437 0.00001 0.00017 -0.00012 0.00005 1.92441 A21 1.91054 -0.00000 -0.00016 0.00008 -0.00008 1.91046 A22 1.90229 -0.00000 -0.00008 0.00001 -0.00006 1.90222 A23 1.92246 0.00000 -0.00010 0.00017 0.00007 1.92253 A24 1.85940 -0.00000 0.00007 -0.00007 0.00001 1.85941 A25 1.94991 0.00001 -0.00013 0.00008 -0.00005 1.94986 A26 1.88535 0.00000 0.00004 0.00011 0.00015 1.88550 A27 1.97027 0.00000 0.00015 -0.00007 0.00007 1.97034 A28 1.87885 -0.00000 0.00002 -0.00006 -0.00004 1.87881 A29 1.88239 -0.00001 -0.00012 -0.00002 -0.00013 1.88226 A30 1.89437 0.00000 0.00004 -0.00004 -0.00001 1.89436 A31 1.91109 -0.00001 0.00004 -0.00000 0.00003 1.91113 A32 1.87728 0.00000 -0.00004 0.00004 0.00000 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D33 -1.11370 -0.00000 -0.00059 -0.00023 -0.00082 -1.11452 D34 -1.03686 0.00000 -0.00049 -0.00023 -0.00072 -1.03757 D35 1.01816 -0.00000 -0.00059 -0.00015 -0.00074 1.01742 D36 3.13302 -0.00000 -0.00055 -0.00025 -0.00080 3.13222 D37 -0.98361 -0.00000 -0.00011 0.00009 -0.00003 -0.98364 D38 1.12992 -0.00000 -0.00004 -0.00002 -0.00006 1.12986 D39 -3.11321 -0.00000 0.00006 -0.00013 -0.00007 -3.11328 D40 1.13511 -0.00000 -0.00021 0.00024 0.00004 1.13515 D41 -3.03454 -0.00000 -0.00013 0.00013 0.00000 -3.03454 D42 -0.99449 0.00000 -0.00004 0.00003 -0.00001 -0.99450 D43 -3.13158 -0.00000 -0.00016 0.00016 -0.00001 -3.13159 D44 -1.01805 -0.00000 -0.00009 0.00004 -0.00004 -1.01809 D45 1.02201 -0.00000 0.00001 -0.00006 -0.00006 1.02195 D46 0.97721 0.00001 0.00006 -0.00001 0.00005 0.97725 D47 -1.08610 0.00001 0.00009 -0.00006 0.00003 -1.08607 D48 3.10236 -0.00000 -0.00008 -0.00003 -0.00011 3.10225 D49 -1.14919 0.00000 -0.00015 0.00017 0.00002 -1.14918 D50 3.07069 0.00000 -0.00013 0.00012 -0.00000 3.07069 D51 0.97596 -0.00001 -0.00029 0.00015 -0.00014 0.97582 D52 3.09988 0.00000 -0.00015 0.00015 0.00001 3.09989 D53 1.03658 0.00000 -0.00012 0.00011 -0.00001 1.03657 D54 -1.05815 -0.00001 -0.00029 0.00014 -0.00015 -1.05830 D55 -0.95428 -0.00000 0.00002 0.00002 0.00005 -0.95423 D56 -2.97934 -0.00000 0.00013 -0.00006 0.00007 -2.97928 D57 1.26231 0.00001 0.00028 -0.00008 0.00020 1.26251 D58 1.11290 0.00000 0.00001 0.00017 0.00018 1.11308 D59 -0.91216 0.00000 0.00012 0.00008 0.00020 -0.91197 D60 -2.95369 0.00001 0.00027 0.00006 0.00033 -2.95336 D61 -3.12933 -0.00000 0.00001 0.00007 0.00008 -3.12925 D62 1.12879 -0.00000 0.00011 -0.00001 0.00010 1.12889 D63 -0.91274 0.00001 0.00027 -0.00003 0.00023 -0.91251 D64 1.32198 -0.00000 -0.00083 0.00012 -0.00072 1.32127 D65 -2.79840 -0.00000 -0.00099 0.00017 -0.00082 -2.79923 D66 -0.76756 -0.00001 -0.00101 0.00006 -0.00094 -0.76850 D67 1.06450 -0.00001 -0.00041 -0.00008 -0.00049 1.06401 D68 -3.11603 0.00000 -0.00061 0.00023 -0.00038 -3.11641 D69 -1.02920 -0.00000 -0.00040 -0.00002 -0.00043 -1.02963 D70 -1.11930 -0.00001 -0.00057 -0.00004 -0.00061 -1.11991 D71 0.98336 0.00000 -0.00078 0.00027 -0.00051 0.98285 D72 3.07019 -0.00000 -0.00057 0.00002 -0.00055 3.06963 D73 3.12497 -0.00000 -0.00034 -0.00014 -0.00048 3.12449 D74 -1.05556 0.00001 -0.00055 0.00017 -0.00038 -1.05593 D75 1.03127 0.00000 -0.00034 -0.00008 -0.00042 1.03085 D76 0.96838 0.00001 0.00103 -0.00037 0.00066 0.96903 D77 3.04163 0.00001 0.00094 -0.00030 0.00064 3.04227 D78 -1.16311 -0.00000 0.00083 -0.00021 0.00062 -1.16248 D79 -1.17964 -0.00000 -0.00027 -0.00034 -0.00061 -1.18025 D80 0.93390 -0.00000 -0.00029 -0.00031 -0.00059 0.93330 D81 3.01674 -0.00000 -0.00034 -0.00025 -0.00058 3.01616 D82 3.02279 -0.00000 -0.00022 -0.00035 -0.00057 3.02222 D83 -1.14686 -0.00000 -0.00024 -0.00032 -0.00056 -1.14742 D84 0.93598 0.00000 -0.00029 -0.00026 -0.00054 0.93544 D85 0.97535 -0.00000 -0.00026 -0.00027 -0.00053 0.97482 D86 3.08888 0.00000 -0.00028 -0.00023 -0.00051 3.08837 D87 -1.11145 0.00000 -0.00033 -0.00017 -0.00050 -1.11196 D88 -3.02338 -0.00000 -0.00020 -0.00026 -0.00046 -3.02384 D89 -0.94043 -0.00000 -0.00028 -0.00017 -0.00046 -0.94088 D90 1.17267 -0.00000 -0.00026 -0.00020 -0.00046 1.17221 D91 -0.94302 0.00000 -0.00022 -0.00018 -0.00040 -0.94342 D92 1.13993 0.00000 -0.00031 -0.00009 -0.00040 1.13954 D93 -3.03016 0.00000 -0.00028 -0.00012 -0.00040 -3.03056 D94 1.10383 -0.00000 -0.00018 -0.00024 -0.00042 1.10341 D95 -3.09639 -0.00000 -0.00027 -0.00015 -0.00042 -3.09681 D96 -0.98330 -0.00000 -0.00024 -0.00018 -0.00042 -0.98372 D97 3.13217 0.00000 -0.00039 0.00006 -0.00033 3.13184 D98 -1.06879 0.00000 -0.00035 0.00001 -0.00034 -1.06913 D99 1.05024 0.00000 -0.00041 0.00008 -0.00033 1.04991 D100 1.00781 -0.00001 -0.00044 -0.00002 -0.00046 1.00735 D101 3.09004 -0.00001 -0.00040 -0.00007 -0.00047 3.08957 D102 -1.07412 -0.00000 -0.00045 -0.00000 -0.00046 -1.07458 D103 -1.02525 -0.00000 -0.00039 -0.00002 -0.00041 -1.02566 D104 1.05698 -0.00000 -0.00035 -0.00007 -0.00042 1.05655 D105 -3.10718 -0.00000 -0.00041 -0.00000 -0.00041 -3.10759 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003224 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-5.669786D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047784 -0.005433 -0.004888 2 6 0 0.000088 -0.022826 1.540526 3 6 0 1.477479 -0.063609 1.989689 4 6 0 2.300976 1.085964 1.383633 5 6 0 2.220449 1.082601 -0.148839 6 6 0 0.763879 1.145642 -0.642866 7 1 0 0.793918 0.968922 -1.727056 8 6 0 0.116080 2.524675 -0.436090 9 1 0 0.021270 2.794155 0.621297 10 1 0 0.710307 3.301321 -0.924738 11 1 0 -0.891209 2.536650 -0.869645 12 1 0 2.657094 0.133752 -0.512517 13 8 0 2.931059 2.166230 -0.744042 14 6 0 4.334575 2.019784 -0.757007 15 1 0 4.640166 1.081298 -1.248341 16 1 0 4.736578 2.862293 -1.326999 17 1 0 4.775391 2.039995 0.250934 18 1 0 1.938420 2.051799 1.758185 19 1 0 3.345468 0.997638 1.707443 20 1 0 1.928204 -1.020091 1.687295 21 1 0 1.555153 -0.016460 3.080944 22 1 0 -0.412917 0.934735 1.894461 23 6 0 -0.905238 -1.125439 2.196649 24 6 0 -0.843724 -1.002643 3.735354 25 1 0 0.143141 -1.258761 4.134342 26 1 0 -1.085993 0.016321 4.063404 27 1 0 -1.568085 -1.681684 4.201137 28 6 0 -2.376008 -0.911675 1.775539 29 1 0 -3.032564 -1.600300 2.320992 30 1 0 -2.708863 0.110190 1.997830 31 1 0 -2.533862 -1.091539 0.707272 32 6 0 -0.481148 -2.554674 1.799690 33 1 0 -1.132255 -3.290852 2.286936 34 1 0 -0.555118 -2.719437 0.719046 35 1 0 0.547410 -2.776980 2.105366 36 1 0 0.345196 -0.959067 -0.385168 37 1 0 -1.081585 0.065962 -0.360535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546253 0.000000 3 C 2.511602 1.544699 0.000000 4 C 2.938675 2.558930 1.538497 0.000000 5 C 2.519805 3.000988 2.537539 1.534590 0.000000 6 C 1.546216 2.591505 2.983598 2.544195 1.539361 7 H 2.150277 3.505827 3.917597 3.458512 2.130418 8 C 2.571815 3.226489 3.799609 3.186699 2.567189 9 H 2.869593 2.963244 3.487098 2.948920 2.891178 10 H 3.515031 4.199035 4.517211 3.573039 2.793790 11 H 2.814490 3.626880 4.532971 4.167949 3.509449 12 H 2.755617 3.361426 2.773351 2.151490 1.105999 13 O 3.759783 4.312982 3.815542 2.467991 1.426003 14 C 4.885924 5.314009 4.477484 3.096753 2.391173 15 H 4.970315 5.525142 4.668858 3.521237 2.657807 16 H 5.732534 6.243473 5.493910 4.054013 3.299435 17 H 5.245210 5.359273 4.280730 2.883732 2.757563 18 H 3.359409 2.847557 2.177387 1.097531 2.157690 19 H 3.930952 3.501539 2.166862 1.097095 2.172250 20 H 2.792408 2.175709 1.099751 2.160240 2.806797 21 H 3.477339 2.188871 1.095032 2.156956 3.475925 22 H 2.150526 1.101257 2.139943 2.765688 3.336399 23 C 2.614653 1.570308 2.616803 3.978833 4.488505 24 C 3.951880 2.547416 3.052394 4.447697 5.368832 25 H 4.329031 2.876783 2.794349 4.209560 5.304982 26 H 4.198732 2.747001 3.298192 4.449367 5.460082 27 H 4.776167 3.505684 4.096843 5.528819 6.396604 28 C 3.067869 2.547767 3.951511 5.100817 5.367288 29 H 4.106365 3.506355 4.776156 6.044941 6.394698 30 H 3.332505 2.750497 4.189956 5.140803 5.463688 31 H 2.804885 2.873562 4.334984 5.345525 5.297478 32 C 3.153242 2.590175 3.174543 4.600822 4.932054 33 H 4.150002 3.538265 4.161028 5.635561 6.025007 34 H 2.854346 2.873116 3.577626 4.804168 4.786699 35 H 3.533964 2.864257 2.870678 4.303282 4.772511 36 H 1.099302 2.168859 2.779183 3.337048 2.782235 37 H 1.095594 2.189048 3.476945 3.940082 3.461473 6 7 8 9 10 6 C 0.000000 7 H 1.098908 0.000000 8 C 1.537573 2.132234 0.000000 9 H 2.206166 3.072982 1.095297 0.000000 10 H 2.174689 2.467952 1.093189 1.766979 0.000000 11 H 2.173856 2.456130 1.096697 1.766872 1.775560 12 H 2.150623 2.375719 3.489858 3.912907 3.740775 13 O 2.397604 2.639552 2.854369 3.274952 2.500564 14 C 3.677910 3.818581 4.260705 4.593906 3.847829 15 H 3.923817 3.877553 4.817721 5.269119 4.525153 16 H 4.381469 4.391978 4.717702 5.102414 4.070064 17 H 4.206064 4.572939 4.734564 4.827794 4.415660 18 H 2.822359 3.824841 2.891259 2.349270 3.204316 19 H 3.494347 4.278670 4.165996 3.931599 4.379429 20 H 3.387581 4.111031 4.511976 4.395591 5.194284 21 H 3.980372 4.966621 4.571415 4.037601 5.269433 22 H 2.804881 3.817461 2.870404 2.294975 3.848408 23 C 4.000826 4.761191 4.614948 4.324739 5.652367 24 C 5.135010 6.033810 5.546543 4.986105 6.531124 25 H 5.384068 6.304131 5.933294 5.364929 6.834495 26 H 5.181348 6.162056 5.289826 4.559659 6.236944 27 H 6.074223 6.910010 6.483343 5.947641 7.503066 28 C 4.465437 5.084608 4.786471 4.562060 5.879300 29 H 5.544153 6.134294 5.876298 5.614811 6.969199 30 H 4.483901 5.184753 4.442297 4.068431 5.515020 31 H 4.207486 4.609291 4.626713 4.651312 5.699588 32 C 4.605270 5.145819 5.581682 5.500091 6.567705 33 H 5.644603 6.161814 6.541679 6.413445 7.560861 34 H 4.305043 4.626803 5.411614 5.544500 6.368113 35 H 4.794435 5.364700 5.895133 5.789372 6.793659 36 H 2.161366 2.391476 3.491640 3.899305 4.309913 37 H 2.156654 2.490025 2.735942 3.102148 3.741223 11 12 13 14 15 11 H 0.000000 12 H 4.300223 0.000000 13 O 3.842228 2.063886 0.000000 14 C 5.252491 2.535909 1.411196 0.000000 15 H 5.732152 2.317726 2.086250 1.102520 0.000000 16 H 5.655724 3.525985 2.020951 1.093764 1.785336 17 H 5.797648 2.950220 2.099399 1.100305 1.784715 18 H 3.891962 3.058019 2.694358 3.474014 4.156982 19 H 5.192241 2.479592 2.747202 2.845457 3.227987 20 H 5.209361 2.588785 4.131556 4.583238 4.515366 21 H 5.301907 3.761622 4.613867 5.157649 5.428175 22 H 3.230353 3.982472 4.434011 5.544934 5.952506 23 C 4.776322 4.649232 5.848070 6.787647 6.891237 24 C 5.808173 5.620634 6.660010 7.492072 7.697601 25 H 6.365133 5.463731 6.580402 7.227882 7.394078 26 H 5.543011 5.912997 6.623469 7.525475 7.882747 27 H 6.630635 6.585323 7.713853 8.551342 8.710525 28 C 4.592665 5.626743 6.632250 7.748494 7.895726 29 H 5.646231 6.588469 7.690642 8.766631 8.877043 30 H 4.173007 5.924178 6.599536 7.800365 8.092521 31 H 4.283541 5.471311 6.525697 7.681137 7.746761 32 C 5.763252 4.735240 6.356151 7.117131 6.981306 33 H 6.631884 5.824433 7.448294 8.206989 8.058208 34 H 5.501214 4.469423 6.177686 6.967643 6.731061 35 H 6.257394 4.447071 6.183545 6.748684 6.548611 36 H 3.739446 2.560341 4.072218 4.992691 4.832693 37 H 2.529770 3.742381 4.545273 5.771429 5.878566 16 17 18 19 20 16 H 0.000000 17 H 1.779761 0.000000 18 H 4.243224 3.212530 0.000000 19 H 3.823606 2.291857 1.758867 0.000000 20 H 5.660904 4.419698 3.072725 2.465821 0.000000 21 H 6.151312 4.754776 2.484811 2.473889 1.757469 22 H 6.372644 5.553497 2.606758 3.763560 3.056977 23 C 7.755527 6.787881 4.286430 4.776534 2.880787 24 C 8.467876 7.278275 4.580299 5.065854 3.446510 25 H 8.240692 6.886247 4.452972 4.608262 3.038331 26 H 8.429610 7.279149 4.313268 5.113841 3.975604 27 H 9.537126 8.348334 5.674723 6.127012 4.356735 28 C 8.628873 7.885385 5.234192 6.032031 4.306482 29 H 9.673786 8.860082 6.193970 6.914117 5.034623 30 H 8.605995 7.924005 5.042272 6.125913 4.782923 31 H 8.522343 7.964918 5.566533 6.319139 4.568981 32 C 8.145206 7.151282 5.203425 5.222109 2.858768 33 H 9.239314 8.213618 6.184864 6.227115 3.857763 34 H 7.958898 7.161400 5.482904 5.477970 3.161040 35 H 7.818674 6.672180 5.037118 4.715423 2.273331 36 H 5.896955 5.387544 4.024630 4.148416 2.608591 37 H 6.527215 6.210867 4.189624 4.974268 3.798940 21 22 23 24 25 21 H 0.000000 22 H 2.487130 0.000000 23 C 2.839954 2.139629 0.000000 24 C 2.674962 2.707012 1.544822 0.000000 25 H 2.155630 3.183974 2.207154 1.094847 0.000000 26 H 2.818147 2.449658 2.195691 1.097543 1.772467 27 H 3.712468 3.674345 2.183287 1.096699 1.763978 28 C 4.237868 2.697610 1.544731 2.489387 3.468506 29 H 4.912558 3.670270 2.183224 2.673693 3.672872 30 H 4.401251 2.441706 2.195306 2.781390 3.817412 31 H 4.848728 3.164429 2.207218 3.468970 4.351910 32 C 3.497237 3.491362 1.542771 2.507400 2.742212 33 H 4.309786 4.304308 2.179151 2.723429 3.028025 34 H 4.163880 3.841197 2.201528 3.482641 3.779602 35 H 3.096413 3.839731 2.201388 2.782155 2.566158 36 H 3.790309 3.059074 2.873508 4.288838 4.533941 37 H 4.336238 2.507367 2.826610 4.239670 4.843425 26 27 28 29 30 26 H 0.000000 27 H 1.770481 0.000000 28 C 2.785614 2.670052 0.000000 29 H 3.072231 2.384589 1.096718 0.000000 30 H 2.628519 3.060514 1.097458 1.770592 0.000000 31 H 3.819333 3.672613 1.094743 1.763983 1.772094 32 C 3.478542 2.776777 2.508092 2.773501 3.479004 33 H 3.754380 2.538411 2.732935 2.543678 3.759836 34 H 4.353267 3.772001 2.774856 3.155382 3.778981 35 H 3.782123 3.172893 3.483465 3.774557 4.353232 36 H 4.773833 5.021654 3.475033 4.375356 4.018615 37 H 4.424219 4.909154 2.682185 3.711244 2.865637 31 32 33 34 35 31 H 0.000000 32 C 2.747321 0.000000 33 H 3.049069 1.096953 0.000000 34 H 2.562347 1.095632 1.765752 0.000000 35 H 3.780161 1.095806 1.765873 1.772220 0.000000 36 H 3.082198 2.828853 3.841904 2.264676 3.090058 37 H 2.142225 3.448888 4.275496 3.033333 4.100806 36 37 36 H 0.000000 37 H 1.756984 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269497 0.959880 0.748924 2 6 0 0.993882 0.025487 -0.247607 3 6 0 0.222246 -1.310486 -0.324086 4 6 0 -1.261599 -1.105178 -0.674835 5 6 0 -1.946050 -0.162880 0.324449 6 6 0 -1.222510 1.192717 0.416529 7 1 0 -1.671208 1.729255 1.264112 8 6 0 -1.431254 2.073388 -0.826442 9 1 0 -1.001785 1.634836 -1.733583 10 1 0 -2.497972 2.230683 -1.006531 11 1 0 -0.958110 3.051705 -0.678873 12 1 0 -1.903327 -0.634338 1.324016 13 8 0 -3.311412 0.091597 0.001164 14 6 0 -4.198428 -0.965234 0.297446 15 1 0 -4.133418 -1.264807 1.356492 16 1 0 -5.208859 -0.597375 0.097371 17 1 0 -4.023527 -1.856432 -0.323720 18 1 0 -1.359036 -0.686597 -1.684721 19 1 0 -1.771656 -2.076396 -0.688820 20 1 0 0.289145 -1.830437 0.642675 21 1 0 0.671310 -1.978713 -1.066319 22 1 0 0.925512 0.488987 -1.244231 23 6 0 2.532342 -0.131797 0.024919 24 6 0 3.167680 -1.017700 -1.069611 25 1 0 2.824954 -2.056122 -1.015694 26 1 0 2.936438 -0.637967 -2.073071 27 1 0 4.259168 -1.030484 -0.963602 28 6 0 3.218669 1.250340 -0.044700 29 1 0 4.307521 1.139111 0.024721 30 1 0 2.996680 1.757354 -0.992367 31 1 0 2.907990 1.911330 0.770796 32 6 0 2.829571 -0.761434 1.401637 33 1 0 3.912470 -0.861384 1.545330 34 1 0 2.447255 -0.147645 2.224745 35 1 0 2.394723 -1.762728 1.497071 36 1 0 0.336685 0.527506 1.757391 37 1 0 0.766069 1.935255 0.797772 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5462251 0.4184480 0.3796632 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 902.1994794953 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+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. NBasis= 243 RedAO= T EigKep= 2.47D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530552/Gau-29685.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000173 -0.000008 -0.000011 Ang= 0.02 deg. 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) = -546.957520871 A.U. after 6 cycles NFock= 6 Conv=0.58D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002099 0.000004106 0.000005813 2 6 0.000009267 0.000000520 -0.000005094 3 6 -0.000010089 0.000000534 0.000000076 4 6 0.000003996 0.000000289 -0.000014230 5 6 -0.000003983 -0.000006444 0.000016037 6 6 0.000004527 -0.000002177 -0.000001357 7 1 0.000000436 0.000001710 0.000002416 8 6 0.000006239 0.000004650 0.000007734 9 1 -0.000003602 -0.000003618 -0.000005275 10 1 -0.000003008 -0.000000791 -0.000004376 11 1 -0.000002849 -0.000000375 -0.000003719 12 1 -0.000001566 0.000000472 -0.000001231 13 8 0.000004306 0.000011043 -0.000010923 14 6 -0.000005143 -0.000010468 0.000008656 15 1 0.000001068 0.000003365 -0.000003802 16 1 -0.000001792 0.000000024 -0.000001567 17 1 -0.000000326 0.000003413 -0.000001328 18 1 0.000001480 0.000001635 -0.000001975 19 1 -0.000003858 0.000001048 0.000001262 20 1 0.000001815 -0.000003696 0.000003222 21 1 -0.000002058 -0.000000609 0.000002299 22 1 -0.000000274 -0.000000184 0.000002215 23 6 0.000001423 -0.000006033 0.000000594 24 6 -0.000001162 0.000002848 -0.000005069 25 1 0.000002698 -0.000000795 0.000000282 26 1 0.000000160 -0.000000380 0.000001906 27 1 0.000000722 0.000000555 0.000001891 28 6 0.000004934 0.000004340 0.000002050 29 1 -0.000000643 -0.000000618 -0.000001324 30 1 -0.000001877 -0.000001413 -0.000000016 31 1 -0.000001747 -0.000001191 -0.000000240 32 6 -0.000001502 0.000007963 0.000001494 33 1 0.000001427 -0.000001015 0.000001932 34 1 -0.000000237 -0.000003841 0.000003243 35 1 0.000003716 -0.000000943 -0.000000507 36 1 -0.000000399 -0.000000382 -0.000000306 37 1 -0.000000002 -0.000003541 -0.000000783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016037 RMS 0.000004172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009751 RMS 0.000002094 Search for a local minimum. Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -3.45D-08 DEPred=-5.67D-08 R= 6.08D-01 Trust test= 6.08D-01 RLast= 4.27D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00144 0.00236 0.00243 0.00267 0.00286 Eigenvalues --- 0.00360 0.00461 0.00483 0.00679 0.00934 Eigenvalues --- 0.01802 0.01988 0.03358 0.03834 0.04106 Eigenvalues --- 0.04249 0.04421 0.04534 0.04722 0.04809 Eigenvalues --- 0.04857 0.04984 0.05156 0.05239 0.05267 Eigenvalues --- 0.05293 0.05373 0.05436 0.05479 0.05487 Eigenvalues --- 0.05496 0.05575 0.05749 0.05949 0.06245 Eigenvalues --- 0.06653 0.07798 0.07879 0.08287 0.08477 Eigenvalues --- 0.09058 0.09745 0.10194 0.10523 0.12224 Eigenvalues --- 0.14444 0.14595 0.15120 0.15712 0.15839 Eigenvalues --- 0.15981 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16024 0.16054 Eigenvalues --- 0.16059 0.16124 0.16338 0.16865 0.17509 Eigenvalues --- 0.20607 0.21097 0.25508 0.26619 0.27266 Eigenvalues --- 0.27426 0.27780 0.28238 0.28352 0.28490 Eigenvalues --- 0.28610 0.28959 0.29358 0.29968 0.31359 Eigenvalues --- 0.31656 0.31935 0.32024 0.32064 0.32101 Eigenvalues --- 0.32124 0.32140 0.32162 0.32182 0.32183 Eigenvalues --- 0.32187 0.32191 0.32211 0.32217 0.32228 Eigenvalues --- 0.32294 0.32307 0.32343 0.32448 0.32601 Eigenvalues --- 0.32770 0.33041 0.34048 0.41487 0.44012 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.24277869D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08845 0.06782 -0.09687 -0.12091 0.04647 RFO-DIIS coefs: 0.03535 -0.00956 -0.01718 0.00242 0.00402 Iteration 1 RMS(Cart)= 0.00036233 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92199 -0.00000 -0.00000 -0.00001 -0.00001 2.92199 R2 2.92193 0.00000 -0.00003 0.00002 -0.00001 2.92192 R3 2.07738 -0.00000 0.00001 -0.00001 0.00000 2.07738 R4 2.07037 0.00000 0.00004 -0.00003 0.00001 2.07038 R5 2.91906 -0.00001 -0.00001 -0.00002 -0.00003 2.91903 R6 2.08107 0.00000 -0.00000 0.00001 0.00000 2.08108 R7 2.96745 -0.00000 -0.00002 0.00002 -0.00000 2.96745 R8 2.90734 0.00000 -0.00005 0.00006 0.00001 2.90734 R9 2.07823 0.00000 0.00002 -0.00001 0.00001 2.07824 R10 2.06931 0.00000 0.00002 -0.00001 0.00001 2.06932 R11 2.89996 -0.00001 0.00002 -0.00005 -0.00003 2.89992 R12 2.07403 -0.00000 0.00003 -0.00002 0.00001 2.07404 R13 2.07321 -0.00000 0.00003 -0.00003 -0.00001 2.07320 R14 2.90897 -0.00000 0.00008 -0.00008 -0.00000 2.90897 R15 2.09004 -0.00000 0.00002 -0.00002 0.00000 2.09004 R16 2.69476 0.00001 0.00000 0.00000 0.00001 2.69476 R17 2.07664 -0.00000 0.00003 -0.00003 -0.00000 2.07663 R18 2.90559 0.00000 0.00004 -0.00003 0.00001 2.90560 R19 2.06981 -0.00000 0.00002 -0.00003 -0.00001 2.06980 R20 2.06583 0.00000 0.00001 -0.00001 0.00000 2.06583 R21 2.07246 0.00000 0.00000 0.00001 0.00001 2.07247 R22 2.66677 -0.00000 -0.00001 0.00001 -0.00000 2.66677 R23 2.08346 -0.00000 0.00003 -0.00003 0.00000 2.08346 R24 2.06691 -0.00000 0.00000 -0.00000 0.00000 2.06691 R25 2.07928 -0.00000 0.00000 -0.00001 -0.00001 2.07927 R26 2.91929 -0.00000 0.00001 -0.00001 -0.00000 2.91929 R27 2.91912 0.00000 0.00001 -0.00001 0.00000 2.91912 R28 2.91541 -0.00000 0.00002 -0.00002 -0.00001 2.91541 R29 2.06896 0.00000 0.00002 -0.00001 0.00001 2.06897 R30 2.07405 -0.00000 0.00002 -0.00002 0.00000 2.07406 R31 2.07246 0.00000 0.00001 -0.00001 0.00000 2.07246 R32 2.07250 -0.00000 0.00001 -0.00001 0.00000 2.07250 R33 2.07389 -0.00000 0.00002 -0.00002 0.00000 2.07390 R34 2.06876 0.00000 0.00002 -0.00001 0.00001 2.06877 R35 2.07294 0.00000 0.00001 -0.00001 0.00000 2.07295 R36 2.07044 -0.00000 0.00001 -0.00001 -0.00000 2.07044 R37 2.07077 0.00000 0.00002 -0.00001 0.00001 2.07078 A1 1.98723 -0.00000 0.00004 -0.00001 0.00003 1.98726 A2 1.90172 -0.00000 -0.00005 0.00002 -0.00002 1.90170 A3 1.93305 0.00000 0.00000 0.00001 0.00001 1.93306 A4 1.89169 -0.00000 -0.00001 -0.00002 -0.00002 1.89166 A5 1.88902 0.00000 0.00001 0.00002 0.00003 1.88905 A6 1.85621 -0.00000 0.00001 -0.00003 -0.00002 1.85619 A7 1.89708 0.00000 -0.00003 0.00006 0.00003 1.89711 A8 1.87531 -0.00000 0.00004 -0.00001 0.00003 1.87533 A9 1.99068 0.00000 0.00001 -0.00002 -0.00001 1.99067 A10 1.86314 0.00000 0.00001 -0.00003 -0.00002 1.86311 A11 1.99476 -0.00001 0.00001 -0.00002 -0.00001 1.99474 A12 1.83386 0.00000 -0.00003 0.00001 -0.00001 1.83385 A13 1.95807 -0.00000 0.00004 -0.00002 0.00003 1.95810 A14 1.91239 0.00000 -0.00001 0.00002 0.00001 1.91241 A15 1.93529 -0.00000 -0.00000 -0.00003 -0.00003 1.93526 A16 1.89882 0.00000 -0.00000 0.00002 0.00002 1.89884 A17 1.89909 0.00000 -0.00006 0.00005 -0.00001 1.89908 A18 1.85708 -0.00000 0.00003 -0.00005 -0.00002 1.85707 A19 1.94299 0.00000 0.00002 -0.00000 0.00002 1.94301 A20 1.92441 0.00000 0.00004 -0.00002 0.00002 1.92443 A21 1.91046 -0.00000 -0.00009 0.00005 -0.00003 1.91043 A22 1.90222 -0.00000 -0.00005 0.00001 -0.00004 1.90219 A23 1.92253 0.00000 0.00003 0.00001 0.00004 1.92257 A24 1.85941 -0.00000 0.00004 -0.00005 -0.00001 1.85940 A25 1.94986 0.00000 -0.00006 0.00005 -0.00001 1.94985 A26 1.88550 0.00000 0.00001 0.00003 0.00004 1.88553 A27 1.97034 0.00000 0.00014 -0.00010 0.00003 1.97038 A28 1.87881 -0.00000 -0.00009 0.00007 -0.00003 1.87879 A29 1.88226 -0.00000 0.00002 -0.00005 -0.00003 1.88223 A30 1.89436 0.00000 -0.00002 0.00001 -0.00001 1.89435 A31 1.91113 -0.00000 -0.00000 -0.00001 -0.00001 1.91111 A32 1.87728 0.00000 -0.00006 0.00007 0.00001 1.87730 A33 1.97255 0.00000 0.00006 -0.00004 0.00002 1.97257 A34 1.85895 -0.00000 -0.00004 0.00001 -0.00002 1.85893 A35 1.97384 0.00000 0.00007 -0.00004 0.00003 1.97387 A36 1.86338 -0.00000 -0.00003 0.00001 -0.00002 1.86336 A37 1.96813 0.00000 -0.00003 0.00003 0.00000 1.96813 A38 1.92630 0.00000 0.00002 -0.00001 0.00001 1.92631 A39 1.92154 -0.00000 -0.00000 -0.00002 -0.00003 1.92151 A40 1.87946 0.00000 0.00003 0.00003 0.00005 1.87951 A41 1.87492 -0.00000 -0.00003 0.00001 -0.00001 1.87490 A42 1.89103 -0.00000 0.00001 -0.00004 -0.00003 1.89101 A43 2.00489 -0.00001 -0.00003 -0.00000 -0.00004 2.00485 A44 1.94776 0.00000 -0.00003 0.00005 0.00002 1.94778 A45 1.86543 -0.00000 -0.00009 0.00006 -0.00003 1.86540 A46 1.96940 0.00000 0.00002 -0.00001 0.00001 1.96941 A47 1.89818 -0.00000 0.00004 -0.00006 -0.00002 1.89816 A48 1.88896 0.00000 0.00002 0.00000 0.00003 1.88899 A49 1.89229 -0.00000 0.00004 -0.00004 -0.00001 1.89228 A50 1.91496 -0.00000 -0.00001 0.00001 0.00000 1.91496 A51 1.91543 -0.00000 -0.00004 0.00002 -0.00002 1.91541 A52 1.96546 0.00000 0.00000 0.00001 0.00001 1.96547 A53 1.87386 0.00000 0.00001 0.00000 0.00001 1.87387 A54 1.89545 -0.00000 0.00002 -0.00004 -0.00002 1.89543 A55 1.89630 0.00000 0.00002 -0.00001 0.00002 1.89631 A56 1.96089 -0.00000 0.00001 -0.00003 -0.00002 1.96087 A57 1.94198 0.00000 -0.00002 0.00004 0.00002 1.94200 A58 1.92571 0.00000 -0.00001 0.00002 0.00001 1.92572 A59 1.88307 -0.00000 0.00002 -0.00001 0.00001 1.88308 A60 1.87102 -0.00000 0.00001 -0.00002 -0.00001 1.87101 A61 1.87769 -0.00000 0.00001 -0.00001 -0.00000 1.87768 A62 1.92572 0.00000 -0.00001 0.00002 0.00001 1.92573 A63 1.94165 0.00000 -0.00003 0.00004 0.00001 1.94165 A64 1.96121 0.00000 0.00002 -0.00002 0.00001 1.96122 A65 1.87794 -0.00000 0.00000 -0.00001 -0.00001 1.87794 A66 1.87113 -0.00000 0.00001 -0.00003 -0.00002 1.87111 A67 1.88273 -0.00000 0.00001 -0.00001 -0.00000 1.88273 A68 1.92226 -0.00000 0.00000 -0.00001 -0.00000 1.92225 A69 1.95470 0.00000 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3.07071 D51 0.97582 -0.00000 0.00005 -0.00007 -0.00002 0.97580 D52 3.09989 0.00000 -0.00007 0.00008 0.00002 3.09991 D53 1.03657 0.00000 0.00008 -0.00005 0.00003 1.03660 D54 -1.05830 -0.00000 0.00001 -0.00002 -0.00001 -1.05831 D55 -0.95423 -0.00000 -0.00001 -0.00003 -0.00004 -0.95427 D56 -2.97928 -0.00000 0.00008 -0.00012 -0.00004 -2.97931 D57 1.26251 0.00000 0.00011 -0.00012 -0.00001 1.26250 D58 1.11308 0.00000 -0.00009 0.00007 -0.00002 1.11306 D59 -0.91197 -0.00000 0.00000 -0.00001 -0.00001 -0.91198 D60 -2.95336 0.00000 0.00003 -0.00002 0.00001 -2.95335 D61 -3.12925 -0.00000 -0.00015 0.00010 -0.00005 -3.12930 D62 1.12889 -0.00000 -0.00006 0.00001 -0.00005 1.12884 D63 -0.91251 0.00000 -0.00003 0.00001 -0.00002 -0.91253 D64 1.32127 -0.00000 -0.00044 0.00024 -0.00021 1.32106 D65 -2.79923 -0.00000 -0.00042 0.00020 -0.00022 -2.79945 D66 -0.76850 -0.00000 -0.00053 0.00026 -0.00027 -0.76877 D67 1.06401 -0.00000 -0.00025 -0.00000 -0.00025 1.06376 D68 -3.11641 0.00000 -0.00022 0.00005 -0.00017 -3.11659 D69 -1.02963 -0.00000 -0.00019 -0.00002 -0.00021 -1.02984 D70 -1.11991 -0.00000 -0.00034 0.00008 -0.00026 -1.12018 D71 0.98285 0.00000 -0.00031 0.00013 -0.00019 0.98266 D72 3.06963 -0.00000 -0.00029 0.00006 -0.00023 3.06940 D73 3.12449 -0.00000 -0.00031 0.00008 -0.00024 3.12425 D74 -1.05593 0.00000 -0.00029 0.00012 -0.00016 -1.05610 D75 1.03085 -0.00000 -0.00026 0.00005 -0.00020 1.03065 D76 0.96903 0.00000 0.00062 -0.00028 0.00034 0.96938 D77 3.04227 0.00000 0.00060 -0.00029 0.00031 3.04258 D78 -1.16248 -0.00000 0.00060 -0.00031 0.00028 -1.16220 D79 -1.18025 -0.00000 -0.00021 0.00001 -0.00020 -1.18044 D80 0.93330 -0.00000 -0.00020 0.00001 -0.00019 0.93311 D81 3.01616 0.00000 -0.00021 0.00004 -0.00017 3.01598 D82 3.02222 0.00000 -0.00016 -0.00002 -0.00018 3.02204 D83 -1.14742 0.00000 -0.00015 -0.00002 -0.00017 -1.14759 D84 0.93544 0.00000 -0.00016 0.00001 -0.00016 0.93528 D85 0.97482 -0.00000 -0.00020 0.00001 -0.00019 0.97463 D86 3.08837 -0.00000 -0.00019 0.00001 -0.00018 3.08819 D87 -1.11196 0.00000 -0.00021 0.00004 -0.00017 -1.11213 D88 -3.02384 0.00000 -0.00023 -0.00008 -0.00031 -3.02415 D89 -0.94088 0.00000 -0.00025 -0.00005 -0.00030 -0.94118 D90 1.17221 0.00000 -0.00025 -0.00005 -0.00030 1.17191 D91 -0.94342 -0.00000 -0.00026 -0.00005 -0.00031 -0.94373 D92 1.13954 -0.00000 -0.00028 -0.00002 -0.00030 1.13923 D93 -3.03056 0.00000 -0.00028 -0.00002 -0.00030 -3.03086 D94 1.10341 -0.00000 -0.00022 -0.00010 -0.00032 1.10310 D95 -3.09681 -0.00000 -0.00024 -0.00007 -0.00031 -3.09712 D96 -0.98372 -0.00000 -0.00024 -0.00007 -0.00031 -0.98403 D97 3.13184 -0.00000 -0.00035 -0.00018 -0.00053 3.13131 D98 -1.06913 -0.00000 -0.00036 -0.00018 -0.00054 -1.06967 D99 1.04991 -0.00000 -0.00036 -0.00017 -0.00053 1.04938 D100 1.00735 0.00000 -0.00036 -0.00018 -0.00053 1.00682 D101 3.08957 -0.00000 -0.00036 -0.00018 -0.00054 3.08903 D102 -1.07458 0.00000 -0.00036 -0.00017 -0.00052 -1.07510 D103 -1.02566 -0.00000 -0.00039 -0.00015 -0.00054 -1.02621 D104 1.05655 -0.00000 -0.00039 -0.00016 -0.00055 1.05601 D105 -3.10759 -0.00000 -0.00039 -0.00015 -0.00054 -3.10813 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001976 0.001800 NO RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-1.054507D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047737 -0.005510 -0.004908 2 6 0 0.000025 -0.022774 1.540507 3 6 0 1.477359 -0.063365 1.989821 4 6 0 2.300876 1.086130 1.383632 5 6 0 2.220468 1.082545 -0.148829 6 6 0 0.763932 1.145512 -0.642960 7 1 0 0.794070 0.968673 -1.727127 8 6 0 0.116078 2.524559 -0.436427 9 1 0 0.020942 2.794074 0.620918 10 1 0 0.710416 3.301184 -0.924977 11 1 0 -0.891092 2.536491 -0.870275 12 1 0 2.657124 0.133648 -0.512374 13 8 0 2.931085 2.166095 -0.744176 14 6 0 4.334616 2.019762 -0.756772 15 1 0 4.640435 1.081335 -1.248080 16 1 0 4.736672 2.862331 -1.326638 17 1 0 4.775172 2.040002 0.251279 18 1 0 1.938276 2.052030 1.757981 19 1 0 3.345328 0.997870 1.707577 20 1 0 1.928182 -1.019900 1.687716 21 1 0 1.554890 -0.015970 3.081080 22 1 0 -0.413106 0.934765 1.894363 23 6 0 -0.905237 -1.125433 2.196639 24 6 0 -0.843376 -1.002911 3.735350 25 1 0 0.143512 -1.259366 4.134075 26 1 0 -1.085310 0.016056 4.063643 27 1 0 -1.567807 -1.681850 4.201176 28 6 0 -2.376075 -0.911465 1.775868 29 1 0 -3.032557 -1.600338 2.321100 30 1 0 -2.708895 0.110298 1.998683 31 1 0 -2.534113 -1.090839 0.707543 32 6 0 -0.481340 -2.554633 1.799366 33 1 0 -1.132060 -3.290855 2.287067 34 1 0 -0.556060 -2.719413 0.718778 35 1 0 0.547450 -2.776887 2.104320 36 1 0 0.345324 -0.959164 -0.385057 37 1 0 -1.081520 0.065763 -0.360648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546249 0.000000 3 C 2.511614 1.544684 0.000000 4 C 2.938657 2.558944 1.538500 0.000000 5 C 2.519788 3.000992 2.537547 1.534573 0.000000 6 C 1.546211 2.591520 2.983605 2.544170 1.539360 7 H 2.150281 3.505838 3.917612 3.458479 2.130399 8 C 2.571827 3.226552 3.799621 3.186698 2.567212 9 H 2.869502 2.963226 3.487120 2.949052 2.891324 10 H 3.515046 4.199043 4.517127 3.572913 2.793746 11 H 2.814583 3.627092 4.533096 4.168010 3.509451 12 H 2.755568 3.361393 2.773380 2.151504 1.106001 13 O 3.759756 4.313007 3.815566 2.468006 1.426006 14 C 4.885902 5.313955 4.477399 3.096626 2.391148 15 H 4.970479 5.525276 4.668981 3.521287 2.657930 16 H 5.732543 6.243411 5.493789 4.053832 3.299417 17 H 5.245017 5.359029 4.280450 2.883442 2.757413 18 H 3.359389 2.847617 2.177404 1.097534 2.157651 19 H 3.930937 3.501526 2.166839 1.097092 2.172263 20 H 2.792528 2.175712 1.099758 2.160261 2.806885 21 H 3.477332 2.188839 1.095036 2.156953 3.475923 22 H 2.150544 1.101259 2.139914 2.765765 3.336493 23 C 2.614640 1.570307 2.616778 3.978838 4.488476 24 C 3.951883 2.547417 3.052119 4.447583 5.368716 25 H 4.328962 2.876864 2.794171 4.209573 5.304862 26 H 4.198825 2.746940 3.297624 4.449020 5.459898 27 H 4.776178 3.505680 4.096661 5.528741 6.396519 28 C 3.068074 2.547748 3.951456 5.100795 5.367378 29 H 4.106451 3.506364 4.776126 6.044954 6.394739 30 H 3.333099 2.750614 4.189864 5.140850 5.464036 31 H 2.804922 2.873403 4.334956 5.345410 5.297453 32 C 3.153006 2.590180 3.174774 4.600947 4.931967 33 H 4.149988 3.538265 4.161023 5.635534 6.024920 34 H 2.854362 2.873383 3.578398 4.804817 4.787143 35 H 3.533217 2.864035 2.870721 4.303114 4.771885 36 H 1.099302 2.168837 2.779209 3.337015 2.782183 37 H 1.095599 2.189056 3.476958 3.940084 3.461479 6 7 8 9 10 6 C 0.000000 7 H 1.098907 0.000000 8 C 1.537576 2.132220 0.000000 9 H 2.206168 3.072968 1.095294 0.000000 10 H 2.174699 2.468005 1.093190 1.767011 0.000000 11 H 2.173844 2.456017 1.096703 1.766865 1.775549 12 H 2.150604 2.375681 3.489862 3.913013 3.740747 13 O 2.397579 2.639478 2.854377 3.275175 2.500497 14 C 3.677914 3.818618 4.260693 4.594058 3.847747 15 H 3.923973 3.877718 4.817830 5.269378 4.525170 16 H 4.381501 4.392089 4.717675 5.102524 4.069971 17 H 4.205927 4.572856 4.734437 4.827832 4.415473 18 H 2.822300 3.824768 2.891214 2.349407 3.204105 19 H 3.494343 4.278663 4.166005 3.931758 4.379310 20 H 3.387704 4.111177 4.512083 4.395682 5.194312 21 H 3.980343 4.966610 4.571359 4.037541 5.269264 22 H 2.804967 3.817540 2.870551 2.295014 3.848496 23 C 4.000830 4.761182 4.615037 4.324724 5.652411 24 C 5.135053 6.033823 5.546830 4.986364 6.531321 25 H 5.384090 6.304051 5.933661 5.365414 6.834764 26 H 5.181456 6.162188 5.290232 4.559993 6.237230 27 H 6.074261 6.910030 6.483573 5.947795 7.503224 28 C 4.465594 5.084851 4.786579 4.561865 5.879405 29 H 5.544247 6.134414 5.876448 5.614742 6.969346 30 H 4.484470 5.185482 4.442847 4.068525 5.515544 31 H 4.207401 4.609338 4.626368 4.650629 5.699294 32 C 4.605078 5.145533 5.581566 5.499972 6.567566 33 H 5.644573 6.161761 6.541736 6.413409 7.560881 34 H 4.305155 4.626800 5.411609 5.544460 6.368161 35 H 4.793707 5.363769 5.894642 5.789067 6.793095 36 H 2.161344 2.391459 3.491636 3.899231 4.309915 37 H 2.156676 2.490050 2.735993 3.102027 3.741316 11 12 13 14 15 11 H 0.000000 12 H 4.300184 0.000000 13 O 3.842152 2.063887 0.000000 14 C 5.252420 2.535968 1.411195 0.000000 15 H 5.732190 2.317951 2.086265 1.102521 0.000000 16 H 5.655632 3.526083 2.020929 1.093764 1.785324 17 H 5.797494 2.950166 2.099402 1.100302 1.784733 18 H 3.892012 3.058013 2.694340 3.473826 4.156960 19 H 5.192296 2.479655 2.747260 2.845341 3.228029 20 H 5.209562 2.588904 4.131643 4.583229 4.515573 21 H 5.301989 3.761677 4.613881 5.157536 5.428286 22 H 3.230669 3.982522 4.434148 5.544961 5.952705 23 C 4.776594 4.649134 5.848069 6.787557 6.891326 24 C 5.808737 5.620358 6.659978 7.491816 7.697456 25 H 6.365725 5.463352 6.580400 7.227614 7.393834 26 H 5.543813 5.912662 6.623384 7.525080 7.882472 27 H 6.631136 6.585107 7.713833 8.551127 8.710445 28 C 4.593000 5.626847 6.632341 7.748530 7.896007 29 H 5.646601 6.588456 7.690706 8.766621 8.877230 30 H 4.173936 5.924534 6.599920 7.800617 8.093023 31 H 4.283287 5.471426 6.525603 7.681112 7.747059 32 C 5.763196 4.735077 6.356062 7.117047 6.981387 33 H 6.632107 5.824260 7.448213 8.206835 8.058226 34 H 5.501078 4.469926 6.178074 6.968194 6.731847 35 H 6.256965 4.446237 6.182937 6.748059 6.548052 36 H 3.739487 2.560247 4.072146 4.992657 4.832848 37 H 2.529917 3.742337 4.545270 5.771442 5.878748 16 17 18 19 20 16 H 0.000000 17 H 1.779755 0.000000 18 H 4.242934 3.212208 0.000000 19 H 3.823417 2.291571 1.758861 0.000000 20 H 5.660889 4.419469 3.072750 2.465785 0.000000 21 H 6.151124 4.754473 2.484793 2.473874 1.757465 22 H 6.372643 5.553333 2.606890 3.763602 3.056966 23 C 7.755442 6.787595 4.286520 4.776494 2.880694 24 C 8.467630 7.277785 4.580419 5.065593 3.445958 25 H 8.240442 6.885798 4.453351 4.608105 3.037608 26 H 8.429228 7.278443 4.313159 5.113273 3.974842 27 H 9.536916 8.347890 5.674828 6.126813 4.356329 28 C 8.628920 7.885168 5.234142 6.031972 4.306525 29 H 9.673796 8.859846 6.194035 6.914081 5.034582 30 H 8.606272 7.923916 5.042267 6.125859 4.782941 31 H 8.522309 7.964671 5.566265 6.319066 4.569228 32 C 8.145125 7.151096 5.203614 5.222269 2.858962 33 H 9.239187 8.213274 6.184926 6.227036 3.857660 34 H 7.959435 7.161887 5.483459 5.478754 3.162063 35 H 7.818045 6.671568 5.037140 4.715328 2.273100 36 H 5.896977 5.387344 4.024599 4.148389 2.608738 37 H 6.527273 6.210710 4.189631 4.974270 3.799047 21 22 23 24 25 21 H 0.000000 22 H 2.487006 0.000000 23 C 2.839959 2.139621 0.000000 24 C 2.674659 2.707204 1.544821 0.000000 25 H 2.155648 3.184390 2.207141 1.094851 0.000000 26 H 2.817288 2.449829 2.195707 1.097544 1.772474 27 H 3.712278 3.674424 2.183294 1.096701 1.763976 28 C 4.237685 2.697379 1.544732 2.489398 3.468501 29 H 4.912480 3.670201 2.183235 2.673862 3.672949 30 H 4.400839 2.441572 2.195313 2.781261 3.817342 31 H 4.848604 3.163903 2.207225 3.468998 4.351919 32 C 3.497689 3.491358 1.542766 2.507379 2.742084 33 H 4.309875 4.304297 2.179146 2.723150 3.027453 34 H 4.164754 3.841282 2.201538 3.482619 3.779602 35 H 3.097039 3.839675 2.201391 2.782381 2.566309 36 H 3.790352 3.059075 2.873448 4.288669 4.533586 37 H 4.336222 2.507392 2.826612 4.239809 4.843470 26 27 28 29 30 26 H 0.000000 27 H 1.770481 0.000000 28 C 2.785729 2.670002 0.000000 29 H 3.072614 2.384706 1.096719 0.000000 30 H 2.628492 3.060205 1.097458 1.770589 0.000000 31 H 3.819379 3.672672 1.094746 1.763974 1.772095 32 C 3.478531 2.776843 2.508103 2.773373 3.479021 33 H 3.754206 2.538225 2.733203 2.543795 3.759975 34 H 4.353276 3.771905 2.774630 3.154806 3.778904 35 H 3.782246 3.173362 3.483487 3.774614 4.353249 36 H 4.773751 5.021542 3.475325 4.375440 4.019231 37 H 4.424572 4.909263 2.682451 3.711363 2.866492 31 32 33 34 35 31 H 0.000000 32 C 2.747481 0.000000 33 H 3.049708 1.096956 0.000000 34 H 2.562240 1.095630 1.765744 0.000000 35 H 3.780182 1.095811 1.765875 1.772220 0.000000 36 H 3.082575 2.828533 3.841835 2.264823 3.089008 37 H 2.142145 3.448529 4.275492 3.032898 4.100033 36 37 36 H 0.000000 37 H 1.756973 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269499 0.959931 0.748849 2 6 0 0.993891 0.025521 -0.247655 3 6 0 0.222260 -1.310435 -0.324192 4 6 0 -1.261617 -1.105143 -0.674828 5 6 0 -1.946026 -0.162876 0.324487 6 6 0 -1.222518 1.192741 0.416502 7 1 0 -1.671209 1.729271 1.264091 8 6 0 -1.431341 2.073417 -0.826456 9 1 0 -1.001685 1.635004 -1.733572 10 1 0 -2.498076 2.230543 -1.006606 11 1 0 -0.958396 3.051821 -0.678789 12 1 0 -1.903224 -0.634292 1.324074 13 8 0 -3.311418 0.091604 0.001313 14 6 0 -4.198330 -0.965362 0.297421 15 1 0 -4.133501 -1.264937 1.356480 16 1 0 -5.208768 -0.597618 0.097168 17 1 0 -4.023213 -1.856516 -0.323741 18 1 0 -1.359152 -0.686534 -1.684697 19 1 0 -1.771619 -2.076386 -0.688818 20 1 0 0.289256 -1.830502 0.642508 21 1 0 0.671292 -1.978573 -1.066529 22 1 0 0.925587 0.489004 -1.244294 23 6 0 2.532335 -0.131796 0.024937 24 6 0 3.167592 -1.018218 -1.069218 25 1 0 2.824904 -2.056627 -1.014726 26 1 0 2.936242 -0.639011 -2.072853 27 1 0 4.259094 -1.030924 -0.963316 28 6 0 3.218765 1.250262 -0.045264 29 1 0 4.307594 1.139019 0.024517 30 1 0 2.997067 1.756771 -0.993269 31 1 0 2.907915 1.911726 0.769787 32 6 0 2.829519 -0.760901 1.401903 33 1 0 3.912397 -0.861389 1.545398 34 1 0 2.447751 -0.146491 2.224800 35 1 0 2.394132 -1.761908 1.497945 36 1 0 0.336701 0.527562 1.757316 37 1 0 0.766082 1.935306 0.797710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5462005 0.4184524 0.3796649 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 902.2004149933 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+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. NBasis= 243 RedAO= T EigKep= 2.47D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530552/Gau-29685.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000070 -0.000002 0.000000 Ang= 0.01 deg. 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) = -546.957520872 A.U. after 5 cycles NFock= 5 Conv=0.83D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003420 -0.000002539 0.000001308 2 6 0.000003822 0.000005226 -0.000003196 3 6 -0.000003179 -0.000002641 0.000003654 4 6 0.000003808 0.000003050 -0.000007386 5 6 -0.000009269 -0.000007641 0.000003541 6 6 0.000002734 0.000000233 -0.000002810 7 1 -0.000000298 -0.000000237 0.000001841 8 6 0.000000344 0.000000153 0.000002759 9 1 -0.000000746 -0.000000474 -0.000003243 10 1 -0.000002211 -0.000001333 -0.000000741 11 1 -0.000000879 -0.000000783 -0.000001389 12 1 0.000000175 0.000000881 0.000001708 13 8 0.000007402 0.000005933 -0.000000619 14 6 -0.000002209 -0.000001747 -0.000000355 15 1 -0.000001004 0.000001921 -0.000000088 16 1 0.000000272 -0.000000397 -0.000001438 17 1 -0.000000178 0.000002013 -0.000001679 18 1 0.000000297 -0.000000948 0.000000167 19 1 -0.000001975 0.000001310 -0.000000220 20 1 0.000001515 0.000001041 0.000001890 21 1 -0.000000609 0.000000641 -0.000001594 22 1 0.000000071 0.000000245 0.000000076 23 6 -0.000001997 -0.000002891 0.000000823 24 6 -0.000000331 0.000000759 -0.000001393 25 1 0.000000096 0.000000353 0.000000503 26 1 0.000000866 -0.000000516 0.000000854 27 1 0.000000452 0.000001337 -0.000000081 28 6 0.000002504 0.000000508 0.000001214 29 1 0.000000359 -0.000000250 0.000000017 30 1 -0.000000163 -0.000001668 -0.000000120 31 1 -0.000000443 -0.000000492 0.000001242 32 6 -0.000000722 0.000003112 0.000001641 33 1 0.000001498 0.000000047 0.000000913 34 1 0.000001122 -0.000001730 0.000001838 35 1 0.000000458 -0.000000599 -0.000000309 36 1 -0.000000004 -0.000000390 -0.000000077 37 1 0.000001841 -0.000001485 0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009269 RMS 0.000002291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008624 RMS 0.000001039 Search for a local minimum. Step number 12 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -1.24D-09 DEPred=-1.05D-08 R= 1.18D-01 Trust test= 1.18D-01 RLast= 2.56D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.00244 0.00255 0.00275 0.00286 Eigenvalues --- 0.00359 0.00450 0.00490 0.00687 0.01009 Eigenvalues --- 0.01820 0.01965 0.03392 0.03838 0.04113 Eigenvalues --- 0.04247 0.04421 0.04548 0.04714 0.04813 Eigenvalues --- 0.04862 0.05002 0.05163 0.05217 0.05246 Eigenvalues --- 0.05271 0.05363 0.05446 0.05471 0.05487 Eigenvalues --- 0.05502 0.05541 0.05747 0.05966 0.06254 Eigenvalues --- 0.06676 0.07852 0.07915 0.08293 0.08492 Eigenvalues --- 0.09071 0.09718 0.10190 0.10509 0.12211 Eigenvalues --- 0.14486 0.14511 0.15074 0.15472 0.15805 Eigenvalues --- 0.15965 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16019 0.16030 0.16051 Eigenvalues --- 0.16073 0.16150 0.16362 0.16920 0.17559 Eigenvalues --- 0.20929 0.21239 0.25779 0.26656 0.27306 Eigenvalues --- 0.27447 0.27695 0.28058 0.28390 0.28528 Eigenvalues --- 0.28702 0.28916 0.29033 0.30053 0.31292 Eigenvalues --- 0.31650 0.31930 0.32019 0.32075 0.32101 Eigenvalues --- 0.32135 0.32149 0.32164 0.32182 0.32184 Eigenvalues --- 0.32190 0.32193 0.32211 0.32216 0.32245 Eigenvalues --- 0.32301 0.32314 0.32377 0.32428 0.32618 Eigenvalues --- 0.32906 0.33058 0.34289 0.41323 0.44065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.65621880D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.25215 -0.08562 -0.17621 0.00968 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021677 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92199 -0.00000 -0.00000 -0.00001 -0.00001 2.92198 R2 2.92192 0.00000 -0.00000 -0.00000 -0.00000 2.92191 R3 2.07738 -0.00000 0.00000 -0.00000 0.00000 2.07738 R4 2.07038 -0.00000 0.00001 -0.00001 -0.00000 2.07038 R5 2.91903 -0.00000 -0.00001 0.00000 -0.00001 2.91902 R6 2.08108 0.00000 0.00000 -0.00000 0.00000 2.08108 R7 2.96745 0.00000 0.00001 0.00000 0.00001 2.96746 R8 2.90734 0.00000 -0.00000 0.00001 0.00001 2.90735 R9 2.07824 -0.00000 0.00001 -0.00000 0.00000 2.07824 R10 2.06932 -0.00000 0.00000 -0.00001 -0.00000 2.06931 R11 2.89992 -0.00000 -0.00001 -0.00001 -0.00002 2.89990 R12 2.07404 -0.00000 0.00001 -0.00001 -0.00000 2.07404 R13 2.07320 -0.00000 0.00000 -0.00001 -0.00001 2.07320 R14 2.90897 -0.00000 -0.00000 -0.00000 -0.00000 2.90896 R15 2.09004 -0.00000 0.00000 -0.00001 -0.00000 2.09004 R16 2.69476 0.00001 -0.00000 0.00003 0.00002 2.69478 R17 2.07663 -0.00000 0.00000 -0.00001 -0.00001 2.07663 R18 2.90560 0.00000 0.00000 -0.00000 0.00000 2.90560 R19 2.06980 -0.00000 -0.00000 -0.00001 -0.00001 2.06980 R20 2.06583 -0.00000 0.00001 -0.00001 -0.00000 2.06583 R21 2.07247 0.00000 0.00000 -0.00000 0.00000 2.07247 R22 2.66677 -0.00000 0.00000 -0.00000 -0.00000 2.66677 R23 2.08346 -0.00000 0.00000 -0.00001 -0.00000 2.08346 R24 2.06691 0.00000 0.00000 -0.00000 0.00000 2.06692 R25 2.07927 -0.00000 -0.00000 -0.00000 -0.00000 2.07927 R26 2.91929 -0.00000 0.00000 -0.00001 -0.00000 2.91928 R27 2.91912 -0.00000 -0.00000 -0.00000 -0.00000 2.91912 R28 2.91541 -0.00000 -0.00000 -0.00000 -0.00000 2.91540 R29 2.06897 -0.00000 0.00000 -0.00000 0.00000 2.06897 R30 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 R31 2.07246 -0.00000 0.00000 -0.00001 -0.00000 2.07246 R32 2.07250 -0.00000 0.00000 -0.00000 0.00000 2.07250 R33 2.07390 -0.00000 0.00000 -0.00000 -0.00000 2.07389 R34 2.06877 -0.00000 0.00000 -0.00000 0.00000 2.06877 R35 2.07295 -0.00000 0.00000 -0.00000 -0.00000 2.07295 R36 2.07044 -0.00000 0.00000 -0.00000 -0.00000 2.07044 R37 2.07078 -0.00000 0.00000 -0.00000 0.00000 2.07078 A1 1.98726 -0.00000 0.00003 -0.00003 0.00000 1.98726 A2 1.90170 0.00000 -0.00002 0.00002 -0.00000 1.90169 A3 1.93306 0.00000 0.00000 -0.00000 0.00000 1.93306 A4 1.89166 0.00000 -0.00001 0.00001 -0.00000 1.89166 A5 1.88905 0.00000 0.00001 -0.00000 0.00001 1.88906 A6 1.85619 -0.00000 -0.00001 0.00001 -0.00001 1.85618 A7 1.89711 0.00000 0.00001 0.00001 0.00002 1.89713 A8 1.87533 0.00000 0.00001 0.00000 0.00001 1.87535 A9 1.99067 -0.00000 -0.00001 -0.00001 -0.00002 1.99065 A10 1.86311 -0.00000 -0.00001 -0.00000 -0.00001 1.86310 A11 1.99474 -0.00000 0.00001 -0.00000 0.00000 1.99474 A12 1.83385 0.00000 -0.00001 0.00001 -0.00000 1.83384 A13 1.95810 -0.00000 0.00002 -0.00002 0.00000 1.95810 A14 1.91241 0.00000 0.00001 0.00001 0.00002 1.91243 A15 1.93526 0.00000 -0.00001 -0.00000 -0.00001 1.93525 A16 1.89884 -0.00000 0.00000 -0.00000 0.00000 1.89884 A17 1.89908 0.00000 -0.00001 0.00001 -0.00001 1.89907 A18 1.85707 -0.00000 -0.00001 -0.00000 -0.00001 1.85706 A19 1.94301 0.00000 0.00001 0.00000 0.00001 1.94302 A20 1.92443 -0.00000 0.00001 -0.00001 -0.00000 1.92443 A21 1.91043 -0.00000 -0.00002 0.00001 -0.00001 1.91042 A22 1.90219 0.00000 -0.00002 0.00001 -0.00001 1.90218 A23 1.92257 0.00000 0.00002 -0.00001 0.00001 1.92259 A24 1.85940 -0.00000 -0.00000 -0.00001 -0.00001 1.85939 A25 1.94985 0.00000 -0.00001 0.00001 0.00001 1.94985 A26 1.88553 -0.00000 0.00003 -0.00003 0.00000 1.88554 A27 1.97038 -0.00000 0.00001 -0.00001 -0.00000 1.97038 A28 1.87879 0.00000 -0.00001 0.00001 -0.00001 1.87878 A29 1.88223 0.00000 -0.00003 0.00003 0.00000 1.88223 A30 1.89435 0.00000 -0.00000 -0.00000 -0.00001 1.89435 A31 1.91111 0.00000 0.00000 -0.00001 -0.00001 1.91110 A32 1.87730 0.00000 0.00000 -0.00000 0.00000 1.87730 A33 1.97257 -0.00000 0.00002 -0.00002 0.00000 1.97257 A34 1.85893 -0.00000 -0.00002 0.00001 -0.00001 1.85892 A35 1.97387 0.00000 0.00001 0.00001 0.00002 1.97389 A36 1.86336 -0.00000 -0.00002 0.00001 -0.00001 1.86335 A37 1.96813 0.00000 -0.00000 0.00001 0.00001 1.96814 A38 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A39 1.92151 -0.00000 -0.00001 -0.00000 -0.00001 1.92150 A40 1.87951 -0.00000 0.00003 -0.00001 0.00002 1.87953 A41 1.87490 -0.00000 -0.00001 0.00000 -0.00000 1.87490 A42 1.89101 -0.00000 -0.00001 0.00000 -0.00001 1.89100 A43 2.00485 0.00000 -0.00002 0.00002 -0.00000 2.00485 A44 1.94778 -0.00000 0.00001 -0.00001 0.00000 1.94778 A45 1.86540 0.00000 -0.00001 0.00001 -0.00001 1.86540 A46 1.96941 0.00000 -0.00000 0.00001 0.00001 1.96941 A47 1.89816 -0.00000 -0.00001 -0.00000 -0.00001 1.89815 A48 1.88899 0.00000 0.00001 0.00000 0.00001 1.88901 A49 1.89228 -0.00000 -0.00000 -0.00000 -0.00001 1.89228 A50 1.91496 0.00000 0.00002 -0.00001 0.00001 1.91497 A51 1.91541 -0.00000 -0.00001 0.00000 -0.00001 1.91540 A52 1.96547 0.00000 0.00001 0.00000 0.00001 1.96548 A53 1.87387 -0.00000 -0.00000 0.00000 0.00000 1.87387 A54 1.89543 -0.00000 -0.00000 -0.00000 -0.00001 1.89542 A55 1.89631 0.00000 -0.00000 0.00000 0.00000 1.89631 A56 1.96087 -0.00000 -0.00001 0.00000 -0.00000 1.96087 A57 1.94200 0.00000 0.00001 0.00001 0.00002 1.94202 A58 1.92572 -0.00000 0.00001 -0.00001 -0.00000 1.92572 A59 1.88308 -0.00000 0.00001 -0.00000 0.00000 1.88308 A60 1.87101 0.00000 -0.00001 0.00000 -0.00000 1.87100 A61 1.87768 -0.00000 -0.00000 -0.00000 -0.00000 1.87768 A62 1.92573 0.00000 0.00001 -0.00001 0.00000 1.92573 A63 1.94165 0.00000 -0.00000 0.00000 0.00000 1.94166 A64 1.96122 0.00000 0.00000 0.00001 0.00001 1.96122 A65 1.87794 -0.00000 -0.00000 -0.00000 -0.00000 1.87793 A66 1.87111 -0.00000 -0.00001 0.00000 -0.00001 1.87110 A67 1.88273 -0.00000 0.00000 -0.00000 -0.00000 1.88273 A68 1.92225 -0.00000 -0.00000 0.00000 -0.00000 1.92225 A69 1.95472 0.00000 0.00000 0.00001 0.00001 1.95473 A70 1.95432 0.00000 0.00000 0.00001 0.00001 1.95433 A71 1.87245 -0.00000 -0.00000 -0.00000 -0.00001 1.87244 A72 1.87242 -0.00000 -0.00000 -0.00000 -0.00001 1.87242 A73 1.88388 -0.00000 0.00000 -0.00001 -0.00001 1.88387 D1 -0.96659 -0.00000 0.00007 -0.00006 0.00001 -0.96658 D2 1.04346 -0.00000 0.00007 -0.00005 0.00002 1.04348 D3 3.06854 -0.00000 0.00006 -0.00005 0.00001 3.06855 D4 1.14709 -0.00000 0.00006 -0.00005 0.00001 1.14710 D5 -3.12604 -0.00000 0.00006 -0.00005 0.00001 -3.12603 D6 -1.10097 -0.00000 0.00005 -0.00005 0.00000 -1.10096 D7 -3.10017 -0.00000 0.00003 -0.00003 -0.00000 -3.10018 D8 -1.09012 -0.00000 0.00003 -0.00003 0.00000 -1.09012 D9 0.93496 -0.00000 0.00002 -0.00003 -0.00001 0.93495 D10 0.97253 -0.00000 -0.00004 0.00005 0.00001 0.97254 D11 2.98587 -0.00000 -0.00005 0.00005 -0.00000 2.98587 D12 -1.24498 -0.00000 -0.00007 0.00006 -0.00001 -1.24499 D13 -1.14674 -0.00000 -0.00002 0.00004 0.00002 -1.14672 D14 0.86661 -0.00000 -0.00004 0.00004 0.00001 0.86661 D15 2.91894 -0.00000 -0.00005 0.00005 -0.00000 2.91894 D16 3.13017 -0.00000 -0.00000 0.00002 0.00002 3.13019 D17 -1.13968 -0.00000 -0.00002 0.00003 0.00001 -1.13966 D18 0.91266 -0.00000 -0.00003 0.00004 0.00000 0.91267 D19 0.95489 0.00000 -0.00006 0.00001 -0.00005 0.95484 D20 -1.15613 0.00000 -0.00009 0.00001 -0.00007 -1.15621 D21 3.08230 0.00000 -0.00008 0.00001 -0.00007 3.08223 D22 -1.06308 -0.00000 -0.00008 0.00001 -0.00007 -1.06315 D23 3.10908 -0.00000 -0.00010 0.00001 -0.00009 3.10899 D24 1.06433 -0.00000 -0.00009 0.00001 -0.00009 1.06424 D25 -3.08251 -0.00000 -0.00006 0.00000 -0.00006 -3.08257 D26 1.08964 -0.00000 -0.00009 0.00001 -0.00008 1.08956 D27 -0.95511 -0.00000 -0.00008 0.00000 -0.00007 -0.95518 D28 -3.08710 -0.00000 -0.00022 -0.00007 -0.00029 -3.08739 D29 -1.03210 -0.00000 -0.00022 -0.00007 -0.00029 -1.03239 D30 1.08272 -0.00000 -0.00023 -0.00006 -0.00029 1.08243 D31 0.99841 -0.00000 -0.00023 -0.00008 -0.00030 0.99811 D32 3.05341 -0.00000 -0.00023 -0.00007 -0.00030 3.05311 D33 -1.11496 -0.00000 -0.00024 -0.00007 -0.00030 -1.11526 D34 -1.03798 -0.00000 -0.00021 -0.00008 -0.00029 -1.03827 D35 1.01702 -0.00000 -0.00021 -0.00007 -0.00029 1.01673 D36 3.13183 -0.00000 -0.00022 -0.00007 -0.00029 3.13155 D37 -0.98357 0.00000 0.00001 0.00004 0.00005 -0.98352 D38 1.12991 0.00000 0.00000 0.00004 0.00005 1.12995 D39 -3.11326 -0.00000 -0.00001 0.00004 0.00003 -3.11323 D40 1.13526 0.00000 0.00003 0.00005 0.00008 1.13534 D41 -3.03445 0.00000 0.00002 0.00005 0.00008 -3.03437 D42 -0.99442 0.00000 0.00002 0.00004 0.00006 -0.99436 D43 -3.13149 0.00000 0.00002 0.00005 0.00007 -3.13143 D44 -1.01802 0.00000 0.00001 0.00005 0.00006 -1.01795 D45 1.02201 -0.00000 0.00001 0.00004 0.00005 1.02205 D46 0.97727 -0.00000 0.00001 -0.00002 -0.00000 0.97727 D47 -1.08604 -0.00000 0.00001 -0.00001 -0.00000 -1.08604 D48 3.10224 0.00000 -0.00002 0.00002 0.00000 3.10225 D49 -1.14917 0.00000 0.00001 -0.00001 -0.00000 -1.14917 D50 3.07071 -0.00000 0.00001 -0.00001 -0.00000 3.07071 D51 0.97580 0.00000 -0.00002 0.00003 0.00000 0.97581 D52 3.09991 0.00000 0.00001 -0.00001 0.00000 3.09991 D53 1.03660 -0.00000 0.00001 -0.00000 0.00001 1.03660 D54 -1.05831 0.00000 -0.00002 0.00003 0.00001 -1.05830 D55 -0.95427 -0.00000 0.00000 -0.00002 -0.00002 -0.95429 D56 -2.97931 -0.00000 0.00001 -0.00002 -0.00001 -2.97933 D57 1.26250 -0.00000 0.00004 -0.00005 -0.00001 1.26249 D58 1.11306 -0.00000 0.00003 -0.00005 -0.00002 1.11305 D59 -0.91198 -0.00000 0.00003 -0.00005 -0.00001 -0.91199 D60 -2.95335 -0.00000 0.00006 -0.00008 -0.00001 -2.95336 D61 -3.12930 0.00000 0.00001 -0.00003 -0.00003 -3.12933 D62 1.12884 0.00000 0.00001 -0.00003 -0.00002 1.12882 D63 -0.91253 -0.00000 0.00004 -0.00006 -0.00002 -0.91255 D64 1.32106 0.00000 -0.00013 0.00013 0.00000 1.32106 D65 -2.79945 0.00000 -0.00015 0.00016 0.00001 -2.79944 D66 -0.76877 0.00000 -0.00018 0.00018 0.00001 -0.76877 D67 1.06376 -0.00000 -0.00014 0.00005 -0.00009 1.06367 D68 -3.11659 0.00000 -0.00010 0.00004 -0.00006 -3.11665 D69 -1.02984 -0.00000 -0.00012 0.00004 -0.00008 -1.02992 D70 -1.12018 -0.00000 -0.00017 0.00008 -0.00009 -1.12027 D71 0.98266 0.00000 -0.00013 0.00007 -0.00006 0.98260 D72 3.06940 -0.00000 -0.00015 0.00007 -0.00008 3.06932 D73 3.12425 -0.00000 -0.00014 0.00005 -0.00009 3.12416 D74 -1.05610 0.00000 -0.00010 0.00004 -0.00006 -1.05616 D75 1.03065 -0.00000 -0.00012 0.00004 -0.00008 1.03057 D76 0.96938 -0.00000 0.00019 -0.00017 0.00002 0.96940 D77 3.04258 -0.00000 0.00018 -0.00017 0.00001 3.04259 D78 -1.16220 -0.00000 0.00017 -0.00017 0.00000 -1.16220 D79 -1.18044 -0.00000 -0.00015 -0.00005 -0.00020 -1.18064 D80 0.93311 -0.00000 -0.00014 -0.00005 -0.00019 0.93292 D81 3.01598 -0.00000 -0.00014 -0.00005 -0.00019 3.01580 D82 3.02204 -0.00000 -0.00014 -0.00005 -0.00019 3.02185 D83 -1.14759 -0.00000 -0.00013 -0.00005 -0.00018 -1.14777 D84 0.93528 -0.00000 -0.00013 -0.00005 -0.00018 0.93510 D85 0.97463 -0.00000 -0.00013 -0.00006 -0.00019 0.97444 D86 3.08819 -0.00000 -0.00013 -0.00005 -0.00018 3.08800 D87 -1.11213 -0.00000 -0.00012 -0.00006 -0.00018 -1.11231 D88 -3.02415 -0.00000 -0.00014 0.00000 -0.00014 -3.02429 D89 -0.94118 -0.00000 -0.00014 -0.00000 -0.00014 -0.94132 D90 1.17191 0.00000 -0.00014 0.00000 -0.00014 1.17178 D91 -0.94373 0.00000 -0.00013 -0.00000 -0.00013 -0.94387 D92 1.13923 0.00000 -0.00013 -0.00001 -0.00013 1.13910 D93 -3.03086 0.00000 -0.00013 -0.00000 -0.00013 -3.03099 D94 1.10310 -0.00000 -0.00014 -0.00000 -0.00014 1.10295 D95 -3.09712 -0.00000 -0.00014 -0.00001 -0.00014 -3.09727 D96 -0.98403 -0.00000 -0.00013 -0.00000 -0.00014 -0.98417 D97 3.13131 -0.00000 -0.00018 -0.00001 -0.00019 3.13112 D98 -1.06967 -0.00000 -0.00018 -0.00001 -0.00019 -1.06986 D99 1.04938 -0.00000 -0.00018 -0.00001 -0.00019 1.04919 D100 1.00682 -0.00000 -0.00020 0.00000 -0.00020 1.00662 D101 3.08903 -0.00000 -0.00021 0.00000 -0.00020 3.08883 D102 -1.07510 -0.00000 -0.00020 0.00000 -0.00020 -1.07530 D103 -1.02621 -0.00000 -0.00020 -0.00000 -0.00020 -1.02641 D104 1.05601 -0.00000 -0.00020 -0.00000 -0.00020 1.05580 D105 -3.10813 -0.00000 -0.00019 -0.00000 -0.00020 -3.10833 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001050 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.223002D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5462 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5462 -DE/DX = 0.0 ! ! R3 R(1,36) 1.0993 -DE/DX = 0.0 ! ! R4 R(1,37) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5447 -DE/DX = 0.0 ! ! R6 R(2,22) 1.1013 -DE/DX = 0.0 ! ! R7 R(2,23) 1.5703 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5385 -DE/DX = 0.0 ! ! R9 R(3,20) 1.0998 -DE/DX = 0.0 ! ! R10 R(3,21) 1.095 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5346 -DE/DX = 0.0 ! ! R12 R(4,18) 1.0975 -DE/DX = 0.0 ! ! R13 R(4,19) 1.0971 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5394 -DE/DX = 0.0 ! ! R15 R(5,12) 1.106 -DE/DX = 0.0 ! ! R16 R(5,13) 1.426 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0989 -DE/DX = 0.0 ! ! R18 R(6,8) 1.5376 -DE/DX = 0.0 ! ! R19 R(8,9) 1.0953 -DE/DX = 0.0 ! ! R20 R(8,10) 1.0932 -DE/DX = 0.0 ! ! R21 R(8,11) 1.0967 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4112 -DE/DX = 0.0 ! ! R23 R(14,15) 1.1025 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0938 -DE/DX = 0.0 ! ! R25 R(14,17) 1.1003 -DE/DX = 0.0 ! ! R26 R(23,24) 1.5448 -DE/DX = 0.0 ! ! R27 R(23,28) 1.5447 -DE/DX = 0.0 ! ! R28 R(23,32) 1.5428 -DE/DX = 0.0 ! ! R29 R(24,25) 1.0949 -DE/DX = 0.0 ! ! R30 R(24,26) 1.0975 -DE/DX = 0.0 ! ! R31 R(24,27) 1.0967 -DE/DX = 0.0 ! ! R32 R(28,29) 1.0967 -DE/DX = 0.0 ! ! R33 R(28,30) 1.0975 -DE/DX = 0.0 ! ! R34 R(28,31) 1.0947 -DE/DX = 0.0 ! ! R35 R(32,33) 1.097 -DE/DX = 0.0 ! ! R36 R(32,34) 1.0956 -DE/DX = 0.0 ! ! R37 R(32,35) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.8616 -DE/DX = 0.0 ! ! A2 A(2,1,36) 108.9591 -DE/DX = 0.0 ! ! A3 A(2,1,37) 110.7564 -DE/DX = 0.0 ! ! A4 A(6,1,36) 108.3844 -DE/DX = 0.0 ! ! A5 A(6,1,37) 108.2344 -DE/DX = 0.0 ! ! A6 A(36,1,37) 106.3516 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.6965 -DE/DX = 0.0 ! ! A8 A(1,2,22) 107.4487 -DE/DX = 0.0 ! ! A9 A(1,2,23) 114.0569 -DE/DX = 0.0 ! ! A10 A(3,2,22) 106.7485 -DE/DX = 0.0 ! ! A11 A(3,2,23) 114.2903 -DE/DX = 0.0 ! ! A12 A(22,2,23) 105.0718 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.1907 -DE/DX = 0.0 ! ! A14 A(2,3,20) 109.573 -DE/DX = 0.0 ! ! A15 A(2,3,21) 110.8824 -DE/DX = 0.0 ! ! A16 A(4,3,20) 108.7955 -DE/DX = 0.0 ! ! A17 A(4,3,21) 108.8092 -DE/DX = 0.0 ! ! A18 A(20,3,21) 106.402 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3263 -DE/DX = 0.0 ! ! A20 A(3,4,18) 110.2618 -DE/DX = 0.0 ! ! A21 A(3,4,19) 109.4595 -DE/DX = 0.0 ! ! A22 A(5,4,18) 108.9872 -DE/DX = 0.0 ! ! A23 A(5,4,19) 110.1553 -DE/DX = 0.0 ! ! A24 A(18,4,19) 106.5357 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.718 -DE/DX = 0.0 ! ! A26 A(4,5,12) 108.0331 -DE/DX = 0.0 ! ! A27 A(4,5,13) 112.8942 -DE/DX = 0.0 ! ! A28 A(6,5,12) 107.6466 -DE/DX = 0.0 ! ! A29 A(6,5,13) 107.8436 -DE/DX = 0.0 ! ! A30 A(12,5,13) 108.5385 -DE/DX = 0.0 ! ! A31 A(1,6,5) 109.4987 -DE/DX = 0.0 ! ! A32 A(1,6,7) 107.5611 -DE/DX = 0.0 ! ! A33 A(1,6,8) 113.0199 -DE/DX = 0.0 ! ! A34 A(5,6,7) 106.5086 -DE/DX = 0.0 ! ! A35 A(5,6,8) 113.0944 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.7627 -DE/DX = 0.0 ! ! A37 A(6,8,9) 112.7657 -DE/DX = 0.0 ! ! A38 A(6,8,10) 110.3692 -DE/DX = 0.0 ! ! A39 A(6,8,11) 110.0945 -DE/DX = 0.0 ! ! A40 A(9,8,10) 107.6879 -DE/DX = 0.0 ! ! A41 A(9,8,11) 107.4241 -DE/DX = 0.0 ! ! A42 A(10,8,11) 108.3468 -DE/DX = 0.0 ! ! A43 A(5,13,14) 114.8696 -DE/DX = 0.0 ! ! A44 A(13,14,15) 111.5993 -DE/DX = 0.0 ! ! A45 A(13,14,16) 106.8797 -DE/DX = 0.0 ! ! A46 A(13,14,17) 112.8386 -DE/DX = 0.0 ! ! A47 A(15,14,16) 108.7565 -DE/DX = 0.0 ! ! A48 A(15,14,17) 108.2314 -DE/DX = 0.0 ! ! A49 A(16,14,17) 108.4199 -DE/DX = 0.0 ! ! A50 A(2,23,24) 109.719 -DE/DX = 0.0 ! ! A51 A(2,23,28) 109.7448 -DE/DX = 0.0 ! ! A52 A(2,23,32) 112.6133 -DE/DX = 0.0 ! ! A53 A(24,23,28) 107.3649 -DE/DX = 0.0 ! ! A54 A(24,23,32) 108.6 -DE/DX = 0.0 ! ! A55 A(28,23,32) 108.6506 -DE/DX = 0.0 ! ! A56 A(23,24,25) 112.3497 -DE/DX = 0.0 ! ! A57 A(23,24,26) 111.2685 -DE/DX = 0.0 ! ! A58 A(23,24,27) 110.3358 -DE/DX = 0.0 ! ! A59 A(25,24,26) 107.8924 -DE/DX = 0.0 ! ! A60 A(25,24,27) 107.2008 -DE/DX = 0.0 ! ! A61 A(26,24,27) 107.5834 -DE/DX = 0.0 ! ! A62 A(23,28,29) 110.3363 -DE/DX = 0.0 ! ! A63 A(23,28,30) 111.2486 -DE/DX = 0.0 ! ! A64 A(23,28,31) 112.3693 -DE/DX = 0.0 ! ! A65 A(29,28,30) 107.5978 -DE/DX = 0.0 ! ! A66 A(29,28,31) 107.2068 -DE/DX = 0.0 ! ! A67 A(30,28,31) 107.8724 -DE/DX = 0.0 ! ! A68 A(23,32,33) 110.1371 -DE/DX = 0.0 ! ! A69 A(23,32,34) 111.997 -DE/DX = 0.0 ! ! A70 A(23,32,35) 111.9742 -DE/DX = 0.0 ! ! A71 A(33,32,34) 107.2833 -DE/DX = 0.0 ! ! A72 A(33,32,35) 107.282 -DE/DX = 0.0 ! ! A73 A(34,32,35) 107.9384 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.3816 -DE/DX = 0.0 ! ! D2 D(6,1,2,22) 59.786 -DE/DX = 0.0 ! ! D3 D(6,1,2,23) 175.8143 -DE/DX = 0.0 ! ! D4 D(36,1,2,3) 65.7233 -DE/DX = 0.0 ! ! D5 D(36,1,2,22) -179.1091 -DE/DX = 0.0 ! ! D6 D(36,1,2,23) -63.0808 -DE/DX = 0.0 ! ! D7 D(37,1,2,3) -177.6267 -DE/DX = 0.0 ! ! D8 D(37,1,2,22) -62.4591 -DE/DX = 0.0 ! ! D9 D(37,1,2,23) 53.5691 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.7216 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 171.0778 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -71.332 -DE/DX = 0.0 ! ! D13 D(36,1,6,5) -65.7032 -DE/DX = 0.0 ! ! D14 D(36,1,6,7) 49.653 -DE/DX = 0.0 ! ! D15 D(36,1,6,8) 167.2432 -DE/DX = 0.0 ! ! D16 D(37,1,6,5) 179.3453 -DE/DX = 0.0 ! ! D17 D(37,1,6,7) -65.2986 -DE/DX = 0.0 ! ! D18 D(37,1,6,8) 52.2916 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.7114 -DE/DX = 0.0 ! ! D20 D(1,2,3,20) -66.2416 -DE/DX = 0.0 ! ! D21 D(1,2,3,21) 176.6027 -DE/DX = 0.0 ! ! D22 D(22,2,3,4) -60.9099 -DE/DX = 0.0 ! ! D23 D(22,2,3,20) 178.1371 -DE/DX = 0.0 ! ! D24 D(22,2,3,21) 60.9814 -DE/DX = 0.0 ! ! D25 D(23,2,3,4) -176.615 -DE/DX = 0.0 ! ! D26 D(23,2,3,20) 62.432 -DE/DX = 0.0 ! ! D27 D(23,2,3,21) -54.7237 -DE/DX = 0.0 ! ! D28 D(1,2,23,24) -176.8778 -DE/DX = 0.0 ! ! D29 D(1,2,23,28) -59.1349 -DE/DX = 0.0 ! ! D30 D(1,2,23,32) 62.035 -DE/DX = 0.0 ! ! D31 D(3,2,23,24) 57.2048 -DE/DX = 0.0 ! ! D32 D(3,2,23,28) 174.9477 -DE/DX = 0.0 ! ! D33 D(3,2,23,32) -63.8824 -DE/DX = 0.0 ! ! D34 D(22,2,23,24) -59.472 -DE/DX = 0.0 ! ! D35 D(22,2,23,28) 58.2709 -DE/DX = 0.0 ! ! D36 D(22,2,23,32) 179.4408 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -56.3544 -DE/DX = 0.0 ! ! D38 D(2,3,4,18) 64.7389 -DE/DX = 0.0 ! ! D39 D(2,3,4,19) -178.3764 -DE/DX = 0.0 ! ! D40 D(20,3,4,5) 65.0457 -DE/DX = 0.0 ! ! D41 D(20,3,4,18) -173.861 -DE/DX = 0.0 ! ! D42 D(20,3,4,19) -56.9763 -DE/DX = 0.0 ! ! D43 D(21,3,4,5) -179.4213 -DE/DX = 0.0 ! ! D44 D(21,3,4,18) -58.328 -DE/DX = 0.0 ! ! D45 D(21,3,4,19) 58.5566 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 55.9934 -DE/DX = 0.0 ! ! D47 D(3,4,5,12) -62.2253 -DE/DX = 0.0 ! ! D48 D(3,4,5,13) 177.7454 -DE/DX = 0.0 ! ! D49 D(18,4,5,6) -65.8426 -DE/DX = 0.0 ! ! D50 D(18,4,5,12) 175.9386 -DE/DX = 0.0 ! ! D51 D(18,4,5,13) 55.9094 -DE/DX = 0.0 ! ! D52 D(19,4,5,6) 177.6115 -DE/DX = 0.0 ! ! D53 D(19,4,5,12) 59.3928 -DE/DX = 0.0 ! ! D54 D(19,4,5,13) -60.6365 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -54.6755 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -170.702 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 72.3361 -DE/DX = 0.0 ! ! D58 D(12,5,6,1) 63.7739 -DE/DX = 0.0 ! ! D59 D(12,5,6,7) -52.2526 -DE/DX = 0.0 ! ! D60 D(12,5,6,8) -169.2145 -DE/DX = 0.0 ! ! D61 D(13,5,6,1) -179.2959 -DE/DX = 0.0 ! ! D62 D(13,5,6,7) 64.6776 -DE/DX = 0.0 ! ! D63 D(13,5,6,8) -52.2843 -DE/DX = 0.0 ! ! D64 D(4,5,13,14) 75.6911 -DE/DX = 0.0 ! ! D65 D(6,5,13,14) -160.3968 -DE/DX = 0.0 ! ! D66 D(12,5,13,14) -44.0475 -DE/DX = 0.0 ! ! D67 D(1,6,8,9) 60.9491 -DE/DX = 0.0 ! ! D68 D(1,6,8,10) -178.5672 -DE/DX = 0.0 ! ! D69 D(1,6,8,11) -59.0057 -DE/DX = 0.0 ! ! D70 D(5,6,8,9) -64.1813 -DE/DX = 0.0 ! ! D71 D(5,6,8,10) 56.3023 -DE/DX = 0.0 ! ! D72 D(5,6,8,11) 175.8638 -DE/DX = 0.0 ! ! D73 D(7,6,8,9) 179.0065 -DE/DX = 0.0 ! ! D74 D(7,6,8,10) -60.5098 -DE/DX = 0.0 ! ! D75 D(7,6,8,11) 59.0517 -DE/DX = 0.0 ! ! D76 D(5,13,14,15) 55.5411 -DE/DX = 0.0 ! ! D77 D(5,13,14,16) 174.327 -DE/DX = 0.0 ! ! D78 D(5,13,14,17) -66.5892 -DE/DX = 0.0 ! ! D79 D(2,23,24,25) -67.6344 -DE/DX = 0.0 ! ! D80 D(2,23,24,26) 53.4635 -DE/DX = 0.0 ! ! D81 D(2,23,24,27) 172.8031 -DE/DX = 0.0 ! ! D82 D(28,23,24,25) 173.1501 -DE/DX = 0.0 ! ! D83 D(28,23,24,26) -65.7521 -DE/DX = 0.0 ! ! D84 D(28,23,24,27) 53.5876 -DE/DX = 0.0 ! ! D85 D(32,23,24,25) 55.8422 -DE/DX = 0.0 ! ! D86 D(32,23,24,26) 176.9401 -DE/DX = 0.0 ! ! D87 D(32,23,24,27) -63.7203 -DE/DX = 0.0 ! ! D88 D(2,23,28,29) -173.271 -DE/DX = 0.0 ! ! D89 D(2,23,28,30) -53.9259 -DE/DX = 0.0 ! ! D90 D(2,23,28,31) 67.1457 -DE/DX = 0.0 ! ! D91 D(24,23,28,29) -54.072 -DE/DX = 0.0 ! ! D92 D(24,23,28,30) 65.2731 -DE/DX = 0.0 ! ! D93 D(24,23,28,31) -173.6553 -DE/DX = 0.0 ! ! D94 D(32,23,28,29) 63.2028 -DE/DX = 0.0 ! ! D95 D(32,23,28,30) -177.4521 -DE/DX = 0.0 ! ! D96 D(32,23,28,31) -56.3806 -DE/DX = 0.0 ! ! D97 D(2,23,32,33) 179.4107 -DE/DX = 0.0 ! ! D98 D(2,23,32,34) -61.2874 -DE/DX = 0.0 ! ! D99 D(2,23,32,35) 60.1253 -DE/DX = 0.0 ! ! D100 D(24,23,32,33) 57.6866 -DE/DX = 0.0 ! ! D101 D(24,23,32,34) 176.9885 -DE/DX = 0.0 ! ! D102 D(24,23,32,35) -61.5988 -DE/DX = 0.0 ! ! D103 D(28,23,32,33) -58.7972 -DE/DX = 0.0 ! ! D104 D(28,23,32,34) 60.5047 -DE/DX = 0.0 ! ! D105 D(28,23,32,35) -178.0827 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047737 -0.005510 -0.004908 2 6 0 0.000025 -0.022774 1.540507 3 6 0 1.477359 -0.063365 1.989821 4 6 0 2.300876 1.086130 1.383632 5 6 0 2.220468 1.082545 -0.148829 6 6 0 0.763932 1.145512 -0.642960 7 1 0 0.794070 0.968673 -1.727127 8 6 0 0.116078 2.524559 -0.436427 9 1 0 0.020942 2.794074 0.620918 10 1 0 0.710416 3.301184 -0.924977 11 1 0 -0.891092 2.536491 -0.870275 12 1 0 2.657124 0.133648 -0.512374 13 8 0 2.931085 2.166095 -0.744176 14 6 0 4.334616 2.019762 -0.756772 15 1 0 4.640435 1.081335 -1.248080 16 1 0 4.736672 2.862331 -1.326638 17 1 0 4.775172 2.040002 0.251279 18 1 0 1.938276 2.052030 1.757981 19 1 0 3.345328 0.997870 1.707577 20 1 0 1.928182 -1.019900 1.687716 21 1 0 1.554890 -0.015970 3.081080 22 1 0 -0.413106 0.934765 1.894363 23 6 0 -0.905237 -1.125433 2.196639 24 6 0 -0.843376 -1.002911 3.735350 25 1 0 0.143512 -1.259366 4.134075 26 1 0 -1.085310 0.016056 4.063643 27 1 0 -1.567807 -1.681850 4.201176 28 6 0 -2.376075 -0.911465 1.775868 29 1 0 -3.032557 -1.600338 2.321100 30 1 0 -2.708895 0.110298 1.998683 31 1 0 -2.534113 -1.090839 0.707543 32 6 0 -0.481340 -2.554633 1.799366 33 1 0 -1.132060 -3.290855 2.287067 34 1 0 -0.556060 -2.719413 0.718778 35 1 0 0.547450 -2.776887 2.104320 36 1 0 0.345324 -0.959164 -0.385057 37 1 0 -1.081520 0.065763 -0.360648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546249 0.000000 3 C 2.511614 1.544684 0.000000 4 C 2.938657 2.558944 1.538500 0.000000 5 C 2.519788 3.000992 2.537547 1.534573 0.000000 6 C 1.546211 2.591520 2.983605 2.544170 1.539360 7 H 2.150281 3.505838 3.917612 3.458479 2.130399 8 C 2.571827 3.226552 3.799621 3.186698 2.567212 9 H 2.869502 2.963226 3.487120 2.949052 2.891324 10 H 3.515046 4.199043 4.517127 3.572913 2.793746 11 H 2.814583 3.627092 4.533096 4.168010 3.509451 12 H 2.755568 3.361393 2.773380 2.151504 1.106001 13 O 3.759756 4.313007 3.815566 2.468006 1.426006 14 C 4.885902 5.313955 4.477399 3.096626 2.391148 15 H 4.970479 5.525276 4.668981 3.521287 2.657930 16 H 5.732543 6.243411 5.493789 4.053832 3.299417 17 H 5.245017 5.359029 4.280450 2.883442 2.757413 18 H 3.359389 2.847617 2.177404 1.097534 2.157651 19 H 3.930937 3.501526 2.166839 1.097092 2.172263 20 H 2.792528 2.175712 1.099758 2.160261 2.806885 21 H 3.477332 2.188839 1.095036 2.156953 3.475923 22 H 2.150544 1.101259 2.139914 2.765765 3.336493 23 C 2.614640 1.570307 2.616778 3.978838 4.488476 24 C 3.951883 2.547417 3.052119 4.447583 5.368716 25 H 4.328962 2.876864 2.794171 4.209573 5.304862 26 H 4.198825 2.746940 3.297624 4.449020 5.459898 27 H 4.776178 3.505680 4.096661 5.528741 6.396519 28 C 3.068074 2.547748 3.951456 5.100795 5.367378 29 H 4.106451 3.506364 4.776126 6.044954 6.394739 30 H 3.333099 2.750614 4.189864 5.140850 5.464036 31 H 2.804922 2.873403 4.334956 5.345410 5.297453 32 C 3.153006 2.590180 3.174774 4.600947 4.931967 33 H 4.149988 3.538265 4.161023 5.635534 6.024920 34 H 2.854362 2.873383 3.578398 4.804817 4.787143 35 H 3.533217 2.864035 2.870721 4.303114 4.771885 36 H 1.099302 2.168837 2.779209 3.337015 2.782183 37 H 1.095599 2.189056 3.476958 3.940084 3.461479 6 7 8 9 10 6 C 0.000000 7 H 1.098907 0.000000 8 C 1.537576 2.132220 0.000000 9 H 2.206168 3.072968 1.095294 0.000000 10 H 2.174699 2.468005 1.093190 1.767011 0.000000 11 H 2.173844 2.456017 1.096703 1.766865 1.775549 12 H 2.150604 2.375681 3.489862 3.913013 3.740747 13 O 2.397579 2.639478 2.854377 3.275175 2.500497 14 C 3.677914 3.818618 4.260693 4.594058 3.847747 15 H 3.923973 3.877718 4.817830 5.269378 4.525170 16 H 4.381501 4.392089 4.717675 5.102524 4.069971 17 H 4.205927 4.572856 4.734437 4.827832 4.415473 18 H 2.822300 3.824768 2.891214 2.349407 3.204105 19 H 3.494343 4.278663 4.166005 3.931758 4.379310 20 H 3.387704 4.111177 4.512083 4.395682 5.194312 21 H 3.980343 4.966610 4.571359 4.037541 5.269264 22 H 2.804967 3.817540 2.870551 2.295014 3.848496 23 C 4.000830 4.761182 4.615037 4.324724 5.652411 24 C 5.135053 6.033823 5.546830 4.986364 6.531321 25 H 5.384090 6.304051 5.933661 5.365414 6.834764 26 H 5.181456 6.162188 5.290232 4.559993 6.237230 27 H 6.074261 6.910030 6.483573 5.947795 7.503224 28 C 4.465594 5.084851 4.786579 4.561865 5.879405 29 H 5.544247 6.134414 5.876448 5.614742 6.969346 30 H 4.484470 5.185482 4.442847 4.068525 5.515544 31 H 4.207401 4.609338 4.626368 4.650629 5.699294 32 C 4.605078 5.145533 5.581566 5.499972 6.567566 33 H 5.644573 6.161761 6.541736 6.413409 7.560881 34 H 4.305155 4.626800 5.411609 5.544460 6.368161 35 H 4.793707 5.363769 5.894642 5.789067 6.793095 36 H 2.161344 2.391459 3.491636 3.899231 4.309915 37 H 2.156676 2.490050 2.735993 3.102027 3.741316 11 12 13 14 15 11 H 0.000000 12 H 4.300184 0.000000 13 O 3.842152 2.063887 0.000000 14 C 5.252420 2.535968 1.411195 0.000000 15 H 5.732190 2.317951 2.086265 1.102521 0.000000 16 H 5.655632 3.526083 2.020929 1.093764 1.785324 17 H 5.797494 2.950166 2.099402 1.100302 1.784733 18 H 3.892012 3.058013 2.694340 3.473826 4.156960 19 H 5.192296 2.479655 2.747260 2.845341 3.228029 20 H 5.209562 2.588904 4.131643 4.583229 4.515573 21 H 5.301989 3.761677 4.613881 5.157536 5.428286 22 H 3.230669 3.982522 4.434148 5.544961 5.952705 23 C 4.776594 4.649134 5.848069 6.787557 6.891326 24 C 5.808737 5.620358 6.659978 7.491816 7.697456 25 H 6.365725 5.463352 6.580400 7.227614 7.393834 26 H 5.543813 5.912662 6.623384 7.525080 7.882472 27 H 6.631136 6.585107 7.713833 8.551127 8.710445 28 C 4.593000 5.626847 6.632341 7.748530 7.896007 29 H 5.646601 6.588456 7.690706 8.766621 8.877230 30 H 4.173936 5.924534 6.599920 7.800617 8.093023 31 H 4.283287 5.471426 6.525603 7.681112 7.747059 32 C 5.763196 4.735077 6.356062 7.117047 6.981387 33 H 6.632107 5.824260 7.448213 8.206835 8.058226 34 H 5.501078 4.469926 6.178074 6.968194 6.731847 35 H 6.256965 4.446237 6.182937 6.748059 6.548052 36 H 3.739487 2.560247 4.072146 4.992657 4.832848 37 H 2.529917 3.742337 4.545270 5.771442 5.878748 16 17 18 19 20 16 H 0.000000 17 H 1.779755 0.000000 18 H 4.242934 3.212208 0.000000 19 H 3.823417 2.291571 1.758861 0.000000 20 H 5.660889 4.419469 3.072750 2.465785 0.000000 21 H 6.151124 4.754473 2.484793 2.473874 1.757465 22 H 6.372643 5.553333 2.606890 3.763602 3.056966 23 C 7.755442 6.787595 4.286520 4.776494 2.880694 24 C 8.467630 7.277785 4.580419 5.065593 3.445958 25 H 8.240442 6.885798 4.453351 4.608105 3.037608 26 H 8.429228 7.278443 4.313159 5.113273 3.974842 27 H 9.536916 8.347890 5.674828 6.126813 4.356329 28 C 8.628920 7.885168 5.234142 6.031972 4.306525 29 H 9.673796 8.859846 6.194035 6.914081 5.034582 30 H 8.606272 7.923916 5.042267 6.125859 4.782941 31 H 8.522309 7.964671 5.566265 6.319066 4.569228 32 C 8.145125 7.151096 5.203614 5.222269 2.858962 33 H 9.239187 8.213274 6.184926 6.227036 3.857660 34 H 7.959435 7.161887 5.483459 5.478754 3.162063 35 H 7.818045 6.671568 5.037140 4.715328 2.273100 36 H 5.896977 5.387344 4.024599 4.148389 2.608738 37 H 6.527273 6.210710 4.189631 4.974270 3.799047 21 22 23 24 25 21 H 0.000000 22 H 2.487006 0.000000 23 C 2.839959 2.139621 0.000000 24 C 2.674659 2.707204 1.544821 0.000000 25 H 2.155648 3.184390 2.207141 1.094851 0.000000 26 H 2.817288 2.449829 2.195707 1.097544 1.772474 27 H 3.712278 3.674424 2.183294 1.096701 1.763976 28 C 4.237685 2.697379 1.544732 2.489398 3.468501 29 H 4.912480 3.670201 2.183235 2.673862 3.672949 30 H 4.400839 2.441572 2.195313 2.781261 3.817342 31 H 4.848604 3.163903 2.207225 3.468998 4.351919 32 C 3.497689 3.491358 1.542766 2.507379 2.742084 33 H 4.309875 4.304297 2.179146 2.723150 3.027453 34 H 4.164754 3.841282 2.201538 3.482619 3.779602 35 H 3.097039 3.839675 2.201391 2.782381 2.566309 36 H 3.790352 3.059075 2.873448 4.288669 4.533586 37 H 4.336222 2.507392 2.826612 4.239809 4.843470 26 27 28 29 30 26 H 0.000000 27 H 1.770481 0.000000 28 C 2.785729 2.670002 0.000000 29 H 3.072614 2.384706 1.096719 0.000000 30 H 2.628492 3.060205 1.097458 1.770589 0.000000 31 H 3.819379 3.672672 1.094746 1.763974 1.772095 32 C 3.478531 2.776843 2.508103 2.773373 3.479021 33 H 3.754206 2.538225 2.733203 2.543795 3.759975 34 H 4.353276 3.771905 2.774630 3.154806 3.778904 35 H 3.782246 3.173362 3.483487 3.774614 4.353249 36 H 4.773751 5.021542 3.475325 4.375440 4.019231 37 H 4.424572 4.909263 2.682451 3.711363 2.866492 31 32 33 34 35 31 H 0.000000 32 C 2.747481 0.000000 33 H 3.049708 1.096956 0.000000 34 H 2.562240 1.095630 1.765744 0.000000 35 H 3.780182 1.095811 1.765875 1.772220 0.000000 36 H 3.082575 2.828533 3.841835 2.264823 3.089008 37 H 2.142145 3.448529 4.275492 3.032898 4.100033 36 37 36 H 0.000000 37 H 1.756973 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269499 0.959931 0.748849 2 6 0 0.993891 0.025521 -0.247655 3 6 0 0.222260 -1.310435 -0.324192 4 6 0 -1.261617 -1.105143 -0.674828 5 6 0 -1.946026 -0.162876 0.324487 6 6 0 -1.222518 1.192741 0.416502 7 1 0 -1.671209 1.729271 1.264091 8 6 0 -1.431341 2.073417 -0.826456 9 1 0 -1.001685 1.635004 -1.733572 10 1 0 -2.498076 2.230543 -1.006606 11 1 0 -0.958396 3.051821 -0.678789 12 1 0 -1.903224 -0.634292 1.324074 13 8 0 -3.311418 0.091604 0.001313 14 6 0 -4.198330 -0.965362 0.297421 15 1 0 -4.133501 -1.264937 1.356480 16 1 0 -5.208768 -0.597618 0.097168 17 1 0 -4.023213 -1.856516 -0.323741 18 1 0 -1.359152 -0.686534 -1.684697 19 1 0 -1.771619 -2.076386 -0.688818 20 1 0 0.289256 -1.830502 0.642508 21 1 0 0.671292 -1.978573 -1.066529 22 1 0 0.925587 0.489004 -1.244294 23 6 0 2.532335 -0.131796 0.024937 24 6 0 3.167592 -1.018218 -1.069218 25 1 0 2.824904 -2.056627 -1.014726 26 1 0 2.936242 -0.639011 -2.072853 27 1 0 4.259094 -1.030924 -0.963316 28 6 0 3.218765 1.250262 -0.045264 29 1 0 4.307594 1.139019 0.024517 30 1 0 2.997067 1.756771 -0.993269 31 1 0 2.907915 1.911726 0.769787 32 6 0 2.829519 -0.760901 1.401903 33 1 0 3.912397 -0.861389 1.545398 34 1 0 2.447751 -0.146491 2.224800 35 1 0 2.394132 -1.761908 1.497945 36 1 0 0.336701 0.527562 1.757316 37 1 0 0.766082 1.935306 0.797710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5462005 0.4184524 0.3796649 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13829 -10.22407 -10.22169 -10.19338 -10.18068 Alpha occ. eigenvalues -- -10.17933 -10.17610 -10.17360 -10.17285 -10.16821 Alpha occ. eigenvalues -- -10.16796 -10.16760 -10.16187 -1.02123 -0.83632 Alpha occ. eigenvalues -- -0.79958 -0.75144 -0.72587 -0.68376 -0.67917 Alpha occ. eigenvalues -- -0.67606 -0.65779 -0.59733 -0.59609 -0.53631 Alpha occ. eigenvalues -- -0.52334 -0.48760 -0.47559 -0.45648 -0.44811 Alpha occ. eigenvalues -- -0.43188 -0.43059 -0.42713 -0.42031 -0.41592 Alpha occ. eigenvalues -- -0.39559 -0.38734 -0.37988 -0.37419 -0.36548 Alpha occ. eigenvalues -- -0.36254 -0.35295 -0.34492 -0.33975 -0.32818 Alpha occ. eigenvalues -- -0.32586 -0.32084 -0.30435 -0.29873 -0.28783 Alpha occ. eigenvalues -- -0.28437 -0.24258 Alpha virt. eigenvalues -- 0.07595 0.08641 0.10133 0.11746 0.12036 Alpha virt. eigenvalues -- 0.12784 0.13345 0.13679 0.14619 0.15080 Alpha virt. eigenvalues -- 0.15875 0.16252 0.16610 0.16915 0.18001 Alpha virt. eigenvalues -- 0.18167 0.18801 0.19473 0.19784 0.20377 Alpha virt. eigenvalues -- 0.20723 0.21098 0.22372 0.23078 0.23114 Alpha virt. eigenvalues -- 0.23800 0.24451 0.24963 0.25901 0.26420 Alpha virt. eigenvalues -- 0.26750 0.28896 0.29260 0.29852 0.30699 Alpha virt. eigenvalues -- 0.31820 0.33994 0.49562 0.50327 0.51044 Alpha virt. eigenvalues -- 0.51769 0.52083 0.52979 0.54048 0.55559 Alpha virt. eigenvalues -- 0.56674 0.57332 0.58091 0.60298 0.61204 Alpha virt. eigenvalues -- 0.62462 0.64265 0.66394 0.66846 0.67960 Alpha virt. eigenvalues -- 0.69844 0.70702 0.71674 0.72136 0.73291 Alpha virt. eigenvalues -- 0.74339 0.75437 0.78901 0.80115 0.81607 Alpha virt. eigenvalues -- 0.83205 0.84969 0.85483 0.85901 0.86714 Alpha virt. eigenvalues -- 0.87234 0.88328 0.89199 0.89743 0.89991 Alpha virt. eigenvalues -- 0.90558 0.91149 0.92165 0.92821 0.93409 Alpha virt. eigenvalues -- 0.93620 0.94627 0.94848 0.95796 0.96693 Alpha virt. eigenvalues -- 0.97038 0.98347 0.98935 0.99353 1.00306 Alpha virt. eigenvalues -- 1.02309 1.02716 1.03742 1.04373 1.07055 Alpha virt. eigenvalues -- 1.08913 1.11049 1.13086 1.19104 1.21477 Alpha virt. eigenvalues -- 1.24423 1.29809 1.32464 1.36276 1.37837 Alpha virt. eigenvalues -- 1.40832 1.42377 1.45950 1.48729 1.50630 Alpha virt. eigenvalues -- 1.51468 1.56915 1.57397 1.61033 1.66405 Alpha virt. eigenvalues -- 1.66653 1.67960 1.69598 1.72247 1.74303 Alpha virt. eigenvalues -- 1.78428 1.80059 1.82984 1.83469 1.84322 Alpha virt. eigenvalues -- 1.86899 1.88632 1.89146 1.92019 1.92722 Alpha virt. eigenvalues -- 1.94292 1.96548 1.97665 1.99569 2.03518 Alpha virt. eigenvalues -- 2.04979 2.05752 2.06862 2.08328 2.09094 Alpha virt. eigenvalues -- 2.09526 2.10550 2.11343 2.13493 2.15654 Alpha virt. eigenvalues -- 2.16679 2.17497 2.20430 2.22545 2.25163 Alpha virt. eigenvalues -- 2.26443 2.27415 2.27564 2.28879 2.30378 Alpha virt. eigenvalues -- 2.32417 2.34855 2.37705 2.38831 2.39730 Alpha virt. eigenvalues -- 2.42227 2.46621 2.50054 2.53415 2.54614 Alpha virt. eigenvalues -- 2.57554 2.58012 2.64282 2.66463 2.70401 Alpha virt. eigenvalues -- 2.72482 2.77788 2.78248 2.80342 2.83567 Alpha virt. eigenvalues -- 2.86286 2.92452 3.05569 4.00839 4.13451 Alpha virt. eigenvalues -- 4.20870 4.25379 4.27536 4.31801 4.31849 Alpha virt. eigenvalues -- 4.34196 4.42492 4.59243 4.63044 4.69097 Alpha virt. eigenvalues -- 4.72305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.126050 0.374709 -0.051438 -0.007928 -0.037772 0.343363 2 C 0.374709 4.950898 0.382136 -0.032640 -0.015939 -0.024072 3 C -0.051438 0.382136 5.088529 0.326169 -0.026872 -0.009937 4 C -0.007928 -0.032640 0.326169 5.155193 0.356896 -0.045353 5 C -0.037772 -0.015939 -0.026872 0.356896 4.780392 0.391399 6 C 0.343363 -0.024072 -0.009937 -0.045353 0.391399 4.961445 7 H -0.036467 0.004476 -0.000067 0.007034 -0.039632 0.365315 8 C -0.047493 -0.006664 -0.000121 -0.012095 -0.041210 0.370259 9 H -0.005297 0.001923 -0.000225 0.003273 -0.005668 -0.033765 10 H 0.004790 0.000082 -0.000012 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-0.000083 0.006255 -0.000082 -0.007510 -0.000057 0.006128 23 C -0.027167 -0.029733 -0.028037 0.380353 -0.028136 -0.029832 24 C 0.366224 0.364956 0.363835 -0.063292 -0.007003 -0.004071 25 H 0.577885 -0.031614 -0.030769 0.005758 0.000017 -0.000070 26 H -0.031614 0.584637 -0.030525 -0.004039 -0.000104 0.003388 27 H -0.030769 -0.030525 0.586159 -0.007034 0.005443 -0.000103 28 C 0.005758 -0.004039 -0.007034 5.169324 0.363699 0.365387 29 H 0.000017 -0.000104 0.005443 0.363699 0.586651 -0.030556 30 H -0.000070 0.003388 -0.000103 0.365387 -0.030556 0.583558 31 H -0.000197 -0.000073 0.000019 0.366339 -0.030677 -0.031356 32 C -0.005098 0.005920 -0.004135 -0.064128 -0.004163 0.005890 33 H -0.000123 -0.000036 0.004050 -0.005193 0.004003 -0.000043 34 H -0.000012 -0.000194 -0.000084 -0.004844 -0.000157 -0.000034 35 H 0.003905 -0.000043 -0.000163 0.005695 -0.000083 -0.000194 36 H -0.000003 0.000005 0.000002 -0.000441 -0.000033 0.000074 37 H -0.000001 -0.000010 -0.000003 0.002794 -0.000101 0.000523 31 32 33 34 35 36 1 C 0.000695 -0.007934 0.000100 0.001702 -0.000018 0.361021 2 C -0.005605 -0.050330 0.005160 -0.005695 -0.005556 -0.039915 3 C -0.000037 -0.007998 0.000078 0.000057 0.001725 -0.006882 4 C -0.000001 0.000152 -0.000000 -0.000005 -0.000069 -0.000962 5 C -0.000002 -0.000015 0.000000 -0.000001 -0.000002 -0.004325 6 C -0.000051 0.000140 -0.000000 -0.000067 -0.000008 -0.035056 7 H 0.000006 -0.000002 -0.000000 0.000006 0.000000 -0.005374 8 C 0.000005 -0.000003 0.000000 0.000000 -0.000000 0.005701 9 H 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 -0.000033 10 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000160 11 H -0.000008 0.000001 -0.000000 0.000000 0.000000 0.000005 12 H 0.000000 -0.000008 0.000000 -0.000007 -0.000007 0.005221 13 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000003 14 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000006 15 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000001 16 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 18 H 0.000000 -0.000001 0.000000 -0.000000 0.000000 0.000122 19 H 0.000000 0.000001 -0.000000 0.000000 0.000007 -0.000033 20 H -0.000003 0.002674 -0.000091 0.000038 0.003740 0.005176 21 H -0.000002 -0.000229 -0.000028 0.000021 0.000150 -0.000046 22 H -0.000067 0.006355 -0.000152 -0.000021 -0.000024 0.006494 23 C -0.027278 0.381684 -0.029736 -0.028265 -0.028477 -0.006200 24 C 0.005760 -0.064367 -0.005314 0.005684 -0.004742 0.000026 25 H -0.000197 -0.005098 -0.000123 -0.000012 0.003905 -0.000003 26 H -0.000073 0.005920 -0.000036 -0.000194 -0.000043 0.000005 27 H 0.000019 -0.004135 0.004050 -0.000084 -0.000163 0.000002 28 C 0.366339 -0.064128 -0.005193 -0.004844 0.005695 -0.000441 29 H -0.030677 -0.004163 0.004003 -0.000157 -0.000083 -0.000033 30 H -0.031356 0.005890 -0.000043 -0.000034 -0.000194 0.000074 31 H 0.576304 -0.005046 -0.000133 0.003917 -0.000015 0.000334 32 C -0.005046 5.163443 0.366610 0.366864 0.366500 0.002775 33 H -0.000133 0.366610 0.585439 -0.030902 -0.030961 -0.000080 34 H 0.003917 0.366864 -0.030902 0.576842 -0.031184 0.003583 35 H -0.000015 0.366500 -0.030961 -0.031184 0.578655 0.000096 36 H 0.000334 0.002775 -0.000080 0.003583 0.000096 0.619183 37 H 0.003636 -0.000395 -0.000033 0.000246 0.000034 -0.037168 37 1 C 0.362100 2 C -0.033459 3 C 0.005493 4 C -0.000119 5 C 0.004658 6 C -0.031322 7 H -0.002833 8 C -0.005866 9 H -0.000214 10 H -0.000035 11 H 0.004960 12 H -0.000132 13 O -0.000052 14 C 0.000003 15 H 0.000000 16 H -0.000000 17 H -0.000000 18 H -0.000042 19 H 0.000014 20 H -0.000056 21 H -0.000180 22 H -0.004115 23 C -0.006016 24 C 0.000069 25 H -0.000001 26 H -0.000010 27 H -0.000003 28 C 0.002794 29 H -0.000101 30 H 0.000523 31 H 0.003636 32 C -0.000395 33 H -0.000033 34 H 0.000246 35 H 0.000034 36 H -0.037168 37 H 0.603671 Mulliken charges: 1 1 C -0.289779 2 C -0.067005 3 C -0.283888 4 C -0.288639 5 C 0.170895 6 C -0.095448 7 H 0.124881 8 C -0.456592 9 H 0.140216 10 H 0.167346 11 H 0.134464 12 H 0.098229 13 O -0.484011 14 C -0.194966 15 H 0.126269 16 H 0.155177 17 H 0.131740 18 H 0.141249 19 H 0.129560 20 H 0.128129 21 H 0.135883 22 H 0.114727 23 C 0.104442 24 C -0.451349 25 H 0.142746 26 H 0.136559 27 H 0.136529 28 C -0.451031 29 H 0.136275 30 H 0.137218 31 H 0.143534 32 C -0.455156 33 H 0.137387 34 H 0.142513 35 H 0.141038 36 H 0.126905 37 H 0.133953 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028921 2 C 0.047723 3 C -0.019875 4 C -0.017831 5 C 0.269123 6 C 0.029433 8 C -0.014566 13 O -0.484011 14 C 0.218219 23 C 0.104442 24 C -0.035515 28 C -0.034003 32 C -0.034219 Electronic spatial extent (au): = 3237.7992 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3475 Y= -0.9792 Z= 0.4088 Tot= 1.1166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.6176 YY= -84.0857 ZZ= -84.6016 XY= 4.0040 XZ= -1.4483 YZ= 0.0721 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1827 YY= 0.3493 ZZ= -0.1667 XY= 4.0040 XZ= -1.4483 YZ= 0.0721 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0301 YYY= -0.9143 ZZZ= -0.4837 XYY= -9.1955 XXY= -15.6147 XXZ= 5.3089 XZZ= -6.7845 YZZ= 0.7264 YYZ= 1.0098 XYZ= 0.5477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3032.7590 YYYY= -782.6376 ZZZZ= -425.0192 XXXY= 55.4776 XXXZ= -9.2053 YYYX= 1.8234 YYYZ= 4.7561 ZZZX= -5.0274 ZZZY= 1.0226 XXYY= -660.2278 XXZZ= -609.1249 YYZZ= -204.3148 XXYZ= -4.0319 YYXZ= 0.1203 ZZXY= 4.7697 N-N= 9.022004149933D+02 E-N=-3.071588140378D+03 KE= 5.416031372100D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C12H24O1\BESSELMAN\11-Oct-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C12H24O A isomer 1 \\0,1\C,-0.0477367534,-0.0055100506,-0.0049079108\C,0.0000246137,-0.02 27735603,1.5405066244\C,1.4773593146,-0.0633650245,1.9898205736\C,2.30 0876326,1.0861295412,1.3836318987\C,2.2204678551,1.0825453549,-0.14882 91923\C,0.7639318026,1.1455124894,-0.642960483\H,0.7940699343,0.968672 773,-1.7271265111\C,0.1160775764,2.5245593724,-0.4364272603\H,0.020941 5504,2.7940737816,0.6209180505\H,0.7104161155,3.3011836118,-0.92497739 45\H,-0.8910919982,2.5364913766,-0.8702749833\H,2.6571235679,0.1336483 652,-0.5123738892\O,2.9310847108,2.1660953637,-0.7441756019\C,4.334615 6301,2.0197619292,-0.7567716206\H,4.6404345923,1.0813351289,-1.2480795 786\H,4.7366722689,2.8623311889,-1.3266379449\H,4.7751721993,2.0400024 82,0.2512786355\H,1.9382756405,2.0520300507,1.757981393\H,3.3453282521 ,0.997870206,1.7075771939\H,1.9281816511,-1.0198998634,1.6877155734\H, 1.5548898346,-0.0159702735,3.081079529\H,-0.4131058087,0.9347647206,1. 8943629636\C,-0.9052366361,-1.1254328287,2.196638819\C,-0.8433756959,- 1.0029109558,3.7353504115\H,0.1435121531,-1.2593655049,4.1340748669\H, -1.0853101009,0.0160560212,4.0636432656\H,-1.5678074472,-1.6818495809, 4.2011764366\C,-2.3760754162,-0.9114646351,1.7758675385\H,-3.032556896 ,-1.6003380003,2.3211004795\H,-2.7088948358,0.1102982849,1.9986829965\ H,-2.5341128033,-1.0908386449,0.7075425315\C,-0.4813395294,-2.55463330 98,1.7993661945\H,-1.1320600384,-3.2908546032,2.2870673615\H,-0.556059 9606,-2.7194126349,0.718778287\H,0.5474501513,-2.7768866231,2.10432023 98\H,0.3453237875,-0.9591637455,-0.3850572417\H,-1.0815197484,0.065763 2634,-0.3606476544\\Version=ES64L-G16RevC.01\State=1-A\HF=-546.9575209 \RMSD=8.266e-09\RMSF=2.291e-06\Dipole=0.203491,-0.3435402,0.183189\Qua drupole=3.1715231,-2.2331578,-0.9383652,-0.1776476,-0.2221459,1.425022 2\PG=C01 [X(C12H24O1)]\\@ The archive entry for this job was punched. EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 1 hours 36 minutes 27.6 seconds. Elapsed time: 0 days 0 hours 8 minutes 5.7 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sun Oct 11 17:32:00 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/530552/Gau-29685.chk" ------------------ C12H24O A isomer 1 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0477367534,-0.0055100506,-0.0049079108 C,0,0.0000246137,-0.0227735603,1.5405066244 C,0,1.4773593146,-0.0633650245,1.9898205736 C,0,2.300876326,1.0861295412,1.3836318987 C,0,2.2204678551,1.0825453549,-0.1488291923 C,0,0.7639318026,1.1455124894,-0.642960483 H,0,0.7940699343,0.968672773,-1.7271265111 C,0,0.1160775764,2.5245593724,-0.4364272603 H,0,0.0209415504,2.7940737816,0.6209180505 H,0,0.7104161155,3.3011836118,-0.9249773945 H,0,-0.8910919982,2.5364913766,-0.8702749833 H,0,2.6571235679,0.1336483652,-0.5123738892 O,0,2.9310847108,2.1660953637,-0.7441756019 C,0,4.3346156301,2.0197619292,-0.7567716206 H,0,4.6404345923,1.0813351289,-1.2480795786 H,0,4.7366722689,2.8623311889,-1.3266379449 H,0,4.7751721993,2.040002482,0.2512786355 H,0,1.9382756405,2.0520300507,1.757981393 H,0,3.3453282521,0.997870206,1.7075771939 H,0,1.9281816511,-1.0198998634,1.6877155734 H,0,1.5548898346,-0.0159702735,3.081079529 H,0,-0.4131058087,0.9347647206,1.8943629636 C,0,-0.9052366361,-1.1254328287,2.196638819 C,0,-0.8433756959,-1.0029109558,3.7353504115 H,0,0.1435121531,-1.2593655049,4.1340748669 H,0,-1.0853101009,0.0160560212,4.0636432656 H,0,-1.5678074472,-1.6818495809,4.2011764366 C,0,-2.3760754162,-0.9114646351,1.7758675385 H,0,-3.032556896,-1.6003380003,2.3211004795 H,0,-2.7088948358,0.1102982849,1.9986829965 H,0,-2.5341128033,-1.0908386449,0.7075425315 C,0,-0.4813395294,-2.5546333098,1.7993661945 H,0,-1.1320600384,-3.2908546032,2.2870673615 H,0,-0.5560599606,-2.7194126349,0.718778287 H,0,0.5474501513,-2.7768866231,2.1043202398 H,0,0.3453237875,-0.9591637455,-0.3850572417 H,0,-1.0815197484,0.0657632634,-0.3606476544 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5462 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5462 calculate D2E/DX2 analytically ! ! R3 R(1,36) 1.0993 calculate D2E/DX2 analytically ! ! R4 R(1,37) 1.0956 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5447 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.1013 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.5703 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5385 calculate D2E/DX2 analytically ! ! R9 R(3,20) 1.0998 calculate D2E/DX2 analytically ! ! R10 R(3,21) 1.095 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5346 calculate D2E/DX2 analytically ! ! R12 R(4,18) 1.0975 calculate D2E/DX2 analytically ! ! R13 R(4,19) 1.0971 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5394 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.106 calculate D2E/DX2 analytically ! ! R16 R(5,13) 1.426 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0989 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.5376 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.0953 calculate D2E/DX2 analytically ! ! R20 R(8,10) 1.0932 calculate D2E/DX2 analytically ! ! R21 R(8,11) 1.0967 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.4112 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.1025 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0938 calculate D2E/DX2 analytically ! ! R25 R(14,17) 1.1003 calculate D2E/DX2 analytically ! ! R26 R(23,24) 1.5448 calculate D2E/DX2 analytically ! ! R27 R(23,28) 1.5447 calculate D2E/DX2 analytically ! ! R28 R(23,32) 1.5428 calculate D2E/DX2 analytically ! ! R29 R(24,25) 1.0949 calculate D2E/DX2 analytically ! ! R30 R(24,26) 1.0975 calculate D2E/DX2 analytically ! ! R31 R(24,27) 1.0967 calculate D2E/DX2 analytically ! ! R32 R(28,29) 1.0967 calculate D2E/DX2 analytically ! ! R33 R(28,30) 1.0975 calculate D2E/DX2 analytically ! ! R34 R(28,31) 1.0947 calculate D2E/DX2 analytically ! ! R35 R(32,33) 1.097 calculate D2E/DX2 analytically ! ! R36 R(32,34) 1.0956 calculate D2E/DX2 analytically ! ! R37 R(32,35) 1.0958 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.8616 calculate D2E/DX2 analytically ! ! A2 A(2,1,36) 108.9591 calculate D2E/DX2 analytically ! ! A3 A(2,1,37) 110.7564 calculate D2E/DX2 analytically ! ! A4 A(6,1,36) 108.3844 calculate D2E/DX2 analytically ! ! A5 A(6,1,37) 108.2344 calculate D2E/DX2 analytically ! ! A6 A(36,1,37) 106.3516 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.6965 calculate D2E/DX2 analytically ! ! A8 A(1,2,22) 107.4487 calculate D2E/DX2 analytically ! ! A9 A(1,2,23) 114.0569 calculate D2E/DX2 analytically ! ! A10 A(3,2,22) 106.7485 calculate D2E/DX2 analytically ! ! A11 A(3,2,23) 114.2903 calculate D2E/DX2 analytically ! ! A12 A(22,2,23) 105.0718 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 112.1907 calculate D2E/DX2 analytically ! ! A14 A(2,3,20) 109.573 calculate D2E/DX2 analytically ! ! A15 A(2,3,21) 110.8824 calculate D2E/DX2 analytically ! ! A16 A(4,3,20) 108.7955 calculate D2E/DX2 analytically ! ! A17 A(4,3,21) 108.8092 calculate D2E/DX2 analytically ! ! A18 A(20,3,21) 106.402 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.3263 calculate D2E/DX2 analytically ! ! A20 A(3,4,18) 110.2618 calculate D2E/DX2 analytically ! ! A21 A(3,4,19) 109.4595 calculate D2E/DX2 analytically ! ! A22 A(5,4,18) 108.9872 calculate D2E/DX2 analytically ! ! A23 A(5,4,19) 110.1553 calculate D2E/DX2 analytically ! ! A24 A(18,4,19) 106.5357 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.718 calculate D2E/DX2 analytically ! ! A26 A(4,5,12) 108.0331 calculate D2E/DX2 analytically ! ! A27 A(4,5,13) 112.8942 calculate D2E/DX2 analytically ! ! A28 A(6,5,12) 107.6466 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 107.8436 calculate D2E/DX2 analytically ! ! A30 A(12,5,13) 108.5385 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 109.4987 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 107.5611 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 113.0199 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 106.5086 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 113.0944 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.7627 calculate D2E/DX2 analytically ! ! A37 A(6,8,9) 112.7657 calculate D2E/DX2 analytically ! ! A38 A(6,8,10) 110.3692 calculate D2E/DX2 analytically ! ! A39 A(6,8,11) 110.0945 calculate D2E/DX2 analytically ! ! A40 A(9,8,10) 107.6879 calculate D2E/DX2 analytically ! ! A41 A(9,8,11) 107.4241 calculate D2E/DX2 analytically ! ! A42 A(10,8,11) 108.3468 calculate D2E/DX2 analytically ! ! A43 A(5,13,14) 114.8696 calculate D2E/DX2 analytically ! ! A44 A(13,14,15) 111.5993 calculate D2E/DX2 analytically ! ! A45 A(13,14,16) 106.8797 calculate D2E/DX2 analytically ! ! A46 A(13,14,17) 112.8386 calculate D2E/DX2 analytically ! ! A47 A(15,14,16) 108.7565 calculate D2E/DX2 analytically ! ! A48 A(15,14,17) 108.2314 calculate D2E/DX2 analytically ! ! A49 A(16,14,17) 108.4199 calculate D2E/DX2 analytically ! ! A50 A(2,23,24) 109.719 calculate D2E/DX2 analytically ! ! A51 A(2,23,28) 109.7448 calculate D2E/DX2 analytically ! ! A52 A(2,23,32) 112.6133 calculate D2E/DX2 analytically ! ! A53 A(24,23,28) 107.3649 calculate D2E/DX2 analytically ! ! A54 A(24,23,32) 108.6 calculate D2E/DX2 analytically ! ! A55 A(28,23,32) 108.6506 calculate D2E/DX2 analytically ! ! A56 A(23,24,25) 112.3497 calculate D2E/DX2 analytically ! ! A57 A(23,24,26) 111.2685 calculate D2E/DX2 analytically ! ! A58 A(23,24,27) 110.3358 calculate D2E/DX2 analytically ! ! A59 A(25,24,26) 107.8924 calculate D2E/DX2 analytically ! ! A60 A(25,24,27) 107.2008 calculate D2E/DX2 analytically ! ! A61 A(26,24,27) 107.5834 calculate D2E/DX2 analytically ! ! A62 A(23,28,29) 110.3363 calculate D2E/DX2 analytically ! ! A63 A(23,28,30) 111.2486 calculate D2E/DX2 analytically ! ! A64 A(23,28,31) 112.3693 calculate D2E/DX2 analytically ! ! A65 A(29,28,30) 107.5978 calculate D2E/DX2 analytically ! ! A66 A(29,28,31) 107.2068 calculate D2E/DX2 analytically ! ! A67 A(30,28,31) 107.8724 calculate D2E/DX2 analytically ! ! A68 A(23,32,33) 110.1371 calculate D2E/DX2 analytically ! ! A69 A(23,32,34) 111.997 calculate D2E/DX2 analytically ! ! A70 A(23,32,35) 111.9742 calculate D2E/DX2 analytically ! ! A71 A(33,32,34) 107.2833 calculate D2E/DX2 analytically ! ! A72 A(33,32,35) 107.282 calculate D2E/DX2 analytically ! ! A73 A(34,32,35) 107.9384 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.3816 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,22) 59.786 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,23) 175.8143 calculate D2E/DX2 analytically ! ! D4 D(36,1,2,3) 65.7233 calculate D2E/DX2 analytically ! ! D5 D(36,1,2,22) -179.1091 calculate D2E/DX2 analytically ! ! D6 D(36,1,2,23) -63.0808 calculate D2E/DX2 analytically ! ! D7 D(37,1,2,3) -177.6267 calculate D2E/DX2 analytically ! ! D8 D(37,1,2,22) -62.4591 calculate D2E/DX2 analytically ! ! D9 D(37,1,2,23) 53.5691 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 55.7216 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 171.0778 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -71.332 calculate D2E/DX2 analytically ! ! D13 D(36,1,6,5) -65.7032 calculate D2E/DX2 analytically ! ! D14 D(36,1,6,7) 49.653 calculate D2E/DX2 analytically ! ! D15 D(36,1,6,8) 167.2432 calculate D2E/DX2 analytically ! ! D16 D(37,1,6,5) 179.3453 calculate D2E/DX2 analytically ! ! D17 D(37,1,6,7) -65.2986 calculate D2E/DX2 analytically ! ! D18 D(37,1,6,8) 52.2916 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 54.7114 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,20) -66.2416 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,21) 176.6027 calculate D2E/DX2 analytically ! ! D22 D(22,2,3,4) -60.9099 calculate D2E/DX2 analytically ! ! D23 D(22,2,3,20) 178.1371 calculate D2E/DX2 analytically ! ! D24 D(22,2,3,21) 60.9814 calculate D2E/DX2 analytically ! ! D25 D(23,2,3,4) -176.615 calculate D2E/DX2 analytically ! ! D26 D(23,2,3,20) 62.432 calculate D2E/DX2 analytically ! ! D27 D(23,2,3,21) -54.7237 calculate D2E/DX2 analytically ! ! D28 D(1,2,23,24) -176.8778 calculate D2E/DX2 analytically ! ! D29 D(1,2,23,28) -59.1349 calculate D2E/DX2 analytically ! ! D30 D(1,2,23,32) 62.035 calculate D2E/DX2 analytically ! ! D31 D(3,2,23,24) 57.2048 calculate D2E/DX2 analytically ! ! D32 D(3,2,23,28) 174.9477 calculate D2E/DX2 analytically ! ! D33 D(3,2,23,32) -63.8824 calculate D2E/DX2 analytically ! ! D34 D(22,2,23,24) -59.472 calculate D2E/DX2 analytically ! ! D35 D(22,2,23,28) 58.2709 calculate D2E/DX2 analytically ! ! D36 D(22,2,23,32) 179.4408 calculate D2E/DX2 analytically ! ! D37 D(2,3,4,5) -56.3544 calculate D2E/DX2 analytically ! ! D38 D(2,3,4,18) 64.7389 calculate D2E/DX2 analytically ! ! D39 D(2,3,4,19) -178.3764 calculate D2E/DX2 analytically ! ! D40 D(20,3,4,5) 65.0457 calculate D2E/DX2 analytically ! ! D41 D(20,3,4,18) -173.861 calculate D2E/DX2 analytically ! ! D42 D(20,3,4,19) -56.9763 calculate D2E/DX2 analytically ! ! D43 D(21,3,4,5) -179.4213 calculate D2E/DX2 analytically ! ! D44 D(21,3,4,18) -58.328 calculate D2E/DX2 analytically ! ! D45 D(21,3,4,19) 58.5566 calculate D2E/DX2 analytically ! ! D46 D(3,4,5,6) 55.9934 calculate D2E/DX2 analytically ! ! D47 D(3,4,5,12) -62.2253 calculate D2E/DX2 analytically ! ! D48 D(3,4,5,13) 177.7454 calculate D2E/DX2 analytically ! ! D49 D(18,4,5,6) -65.8426 calculate D2E/DX2 analytically ! ! D50 D(18,4,5,12) 175.9386 calculate D2E/DX2 analytically ! ! D51 D(18,4,5,13) 55.9094 calculate D2E/DX2 analytically ! ! D52 D(19,4,5,6) 177.6115 calculate D2E/DX2 analytically ! ! D53 D(19,4,5,12) 59.3928 calculate D2E/DX2 analytically ! ! D54 D(19,4,5,13) -60.6365 calculate D2E/DX2 analytically ! ! D55 D(4,5,6,1) -54.6755 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,7) -170.702 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,8) 72.3361 calculate D2E/DX2 analytically ! ! D58 D(12,5,6,1) 63.7739 calculate D2E/DX2 analytically ! ! D59 D(12,5,6,7) -52.2526 calculate D2E/DX2 analytically ! ! D60 D(12,5,6,8) -169.2145 calculate D2E/DX2 analytically ! ! D61 D(13,5,6,1) -179.2959 calculate D2E/DX2 analytically ! ! D62 D(13,5,6,7) 64.6776 calculate D2E/DX2 analytically ! ! D63 D(13,5,6,8) -52.2843 calculate D2E/DX2 analytically ! ! D64 D(4,5,13,14) 75.6911 calculate D2E/DX2 analytically ! ! D65 D(6,5,13,14) -160.3968 calculate D2E/DX2 analytically ! ! D66 D(12,5,13,14) -44.0475 calculate D2E/DX2 analytically ! ! D67 D(1,6,8,9) 60.9491 calculate D2E/DX2 analytically ! ! D68 D(1,6,8,10) -178.5672 calculate D2E/DX2 analytically ! ! D69 D(1,6,8,11) -59.0057 calculate D2E/DX2 analytically ! ! D70 D(5,6,8,9) -64.1813 calculate D2E/DX2 analytically ! ! D71 D(5,6,8,10) 56.3023 calculate D2E/DX2 analytically ! ! D72 D(5,6,8,11) 175.8638 calculate D2E/DX2 analytically ! ! D73 D(7,6,8,9) 179.0065 calculate D2E/DX2 analytically ! ! D74 D(7,6,8,10) -60.5098 calculate D2E/DX2 analytically ! ! D75 D(7,6,8,11) 59.0517 calculate D2E/DX2 analytically ! ! D76 D(5,13,14,15) 55.5411 calculate D2E/DX2 analytically ! ! D77 D(5,13,14,16) 174.327 calculate D2E/DX2 analytically ! ! D78 D(5,13,14,17) -66.5892 calculate D2E/DX2 analytically ! ! D79 D(2,23,24,25) -67.6344 calculate D2E/DX2 analytically ! ! D80 D(2,23,24,26) 53.4635 calculate D2E/DX2 analytically ! ! D81 D(2,23,24,27) 172.8031 calculate D2E/DX2 analytically ! ! D82 D(28,23,24,25) 173.1501 calculate D2E/DX2 analytically ! ! D83 D(28,23,24,26) -65.7521 calculate D2E/DX2 analytically ! ! D84 D(28,23,24,27) 53.5876 calculate D2E/DX2 analytically ! ! D85 D(32,23,24,25) 55.8422 calculate D2E/DX2 analytically ! ! D86 D(32,23,24,26) 176.9401 calculate D2E/DX2 analytically ! ! D87 D(32,23,24,27) -63.7203 calculate D2E/DX2 analytically ! ! D88 D(2,23,28,29) -173.271 calculate D2E/DX2 analytically ! ! D89 D(2,23,28,30) -53.9259 calculate D2E/DX2 analytically ! ! D90 D(2,23,28,31) 67.1457 calculate D2E/DX2 analytically ! ! D91 D(24,23,28,29) -54.072 calculate D2E/DX2 analytically ! ! D92 D(24,23,28,30) 65.2731 calculate D2E/DX2 analytically ! ! D93 D(24,23,28,31) -173.6553 calculate D2E/DX2 analytically ! ! D94 D(32,23,28,29) 63.2028 calculate D2E/DX2 analytically ! ! D95 D(32,23,28,30) -177.4521 calculate D2E/DX2 analytically ! ! D96 D(32,23,28,31) -56.3806 calculate D2E/DX2 analytically ! ! D97 D(2,23,32,33) 179.4107 calculate D2E/DX2 analytically ! ! D98 D(2,23,32,34) -61.2874 calculate D2E/DX2 analytically ! ! D99 D(2,23,32,35) 60.1253 calculate D2E/DX2 analytically ! ! D100 D(24,23,32,33) 57.6866 calculate D2E/DX2 analytically ! ! D101 D(24,23,32,34) 176.9885 calculate D2E/DX2 analytically ! ! D102 D(24,23,32,35) -61.5988 calculate D2E/DX2 analytically ! ! D103 D(28,23,32,33) -58.7972 calculate D2E/DX2 analytically ! ! D104 D(28,23,32,34) 60.5047 calculate D2E/DX2 analytically ! ! D105 D(28,23,32,35) -178.0827 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047737 -0.005510 -0.004908 2 6 0 0.000025 -0.022774 1.540507 3 6 0 1.477359 -0.063365 1.989821 4 6 0 2.300876 1.086130 1.383632 5 6 0 2.220468 1.082545 -0.148829 6 6 0 0.763932 1.145512 -0.642960 7 1 0 0.794070 0.968673 -1.727127 8 6 0 0.116078 2.524559 -0.436427 9 1 0 0.020942 2.794074 0.620918 10 1 0 0.710416 3.301184 -0.924977 11 1 0 -0.891092 2.536491 -0.870275 12 1 0 2.657124 0.133648 -0.512374 13 8 0 2.931085 2.166095 -0.744176 14 6 0 4.334616 2.019762 -0.756772 15 1 0 4.640435 1.081335 -1.248080 16 1 0 4.736672 2.862331 -1.326638 17 1 0 4.775172 2.040002 0.251279 18 1 0 1.938276 2.052030 1.757981 19 1 0 3.345328 0.997870 1.707577 20 1 0 1.928182 -1.019900 1.687716 21 1 0 1.554890 -0.015970 3.081080 22 1 0 -0.413106 0.934765 1.894363 23 6 0 -0.905237 -1.125433 2.196639 24 6 0 -0.843376 -1.002911 3.735350 25 1 0 0.143512 -1.259366 4.134075 26 1 0 -1.085310 0.016056 4.063643 27 1 0 -1.567807 -1.681850 4.201176 28 6 0 -2.376075 -0.911465 1.775868 29 1 0 -3.032557 -1.600338 2.321100 30 1 0 -2.708895 0.110298 1.998683 31 1 0 -2.534113 -1.090839 0.707543 32 6 0 -0.481340 -2.554633 1.799366 33 1 0 -1.132060 -3.290855 2.287067 34 1 0 -0.556060 -2.719413 0.718778 35 1 0 0.547450 -2.776887 2.104320 36 1 0 0.345324 -0.959164 -0.385057 37 1 0 -1.081520 0.065763 -0.360648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546249 0.000000 3 C 2.511614 1.544684 0.000000 4 C 2.938657 2.558944 1.538500 0.000000 5 C 2.519788 3.000992 2.537547 1.534573 0.000000 6 C 1.546211 2.591520 2.983605 2.544170 1.539360 7 H 2.150281 3.505838 3.917612 3.458479 2.130399 8 C 2.571827 3.226552 3.799621 3.186698 2.567212 9 H 2.869502 2.963226 3.487120 2.949052 2.891324 10 H 3.515046 4.199043 4.517127 3.572913 2.793746 11 H 2.814583 3.627092 4.533096 4.168010 3.509451 12 H 2.755568 3.361393 2.773380 2.151504 1.106001 13 O 3.759756 4.313007 3.815566 2.468006 1.426006 14 C 4.885902 5.313955 4.477399 3.096626 2.391148 15 H 4.970479 5.525276 4.668981 3.521287 2.657930 16 H 5.732543 6.243411 5.493789 4.053832 3.299417 17 H 5.245017 5.359029 4.280450 2.883442 2.757413 18 H 3.359389 2.847617 2.177404 1.097534 2.157651 19 H 3.930937 3.501526 2.166839 1.097092 2.172263 20 H 2.792528 2.175712 1.099758 2.160261 2.806885 21 H 3.477332 2.188839 1.095036 2.156953 3.475923 22 H 2.150544 1.101259 2.139914 2.765765 3.336493 23 C 2.614640 1.570307 2.616778 3.978838 4.488476 24 C 3.951883 2.547417 3.052119 4.447583 5.368716 25 H 4.328962 2.876864 2.794171 4.209573 5.304862 26 H 4.198825 2.746940 3.297624 4.449020 5.459898 27 H 4.776178 3.505680 4.096661 5.528741 6.396519 28 C 3.068074 2.547748 3.951456 5.100795 5.367378 29 H 4.106451 3.506364 4.776126 6.044954 6.394739 30 H 3.333099 2.750614 4.189864 5.140850 5.464036 31 H 2.804922 2.873403 4.334956 5.345410 5.297453 32 C 3.153006 2.590180 3.174774 4.600947 4.931967 33 H 4.149988 3.538265 4.161023 5.635534 6.024920 34 H 2.854362 2.873383 3.578398 4.804817 4.787143 35 H 3.533217 2.864035 2.870721 4.303114 4.771885 36 H 1.099302 2.168837 2.779209 3.337015 2.782183 37 H 1.095599 2.189056 3.476958 3.940084 3.461479 6 7 8 9 10 6 C 0.000000 7 H 1.098907 0.000000 8 C 1.537576 2.132220 0.000000 9 H 2.206168 3.072968 1.095294 0.000000 10 H 2.174699 2.468005 1.093190 1.767011 0.000000 11 H 2.173844 2.456017 1.096703 1.766865 1.775549 12 H 2.150604 2.375681 3.489862 3.913013 3.740747 13 O 2.397579 2.639478 2.854377 3.275175 2.500497 14 C 3.677914 3.818618 4.260693 4.594058 3.847747 15 H 3.923973 3.877718 4.817830 5.269378 4.525170 16 H 4.381501 4.392089 4.717675 5.102524 4.069971 17 H 4.205927 4.572856 4.734437 4.827832 4.415473 18 H 2.822300 3.824768 2.891214 2.349407 3.204105 19 H 3.494343 4.278663 4.166005 3.931758 4.379310 20 H 3.387704 4.111177 4.512083 4.395682 5.194312 21 H 3.980343 4.966610 4.571359 4.037541 5.269264 22 H 2.804967 3.817540 2.870551 2.295014 3.848496 23 C 4.000830 4.761182 4.615037 4.324724 5.652411 24 C 5.135053 6.033823 5.546830 4.986364 6.531321 25 H 5.384090 6.304051 5.933661 5.365414 6.834764 26 H 5.181456 6.162188 5.290232 4.559993 6.237230 27 H 6.074261 6.910030 6.483573 5.947795 7.503224 28 C 4.465594 5.084851 4.786579 4.561865 5.879405 29 H 5.544247 6.134414 5.876448 5.614742 6.969346 30 H 4.484470 5.185482 4.442847 4.068525 5.515544 31 H 4.207401 4.609338 4.626368 4.650629 5.699294 32 C 4.605078 5.145533 5.581566 5.499972 6.567566 33 H 5.644573 6.161761 6.541736 6.413409 7.560881 34 H 4.305155 4.626800 5.411609 5.544460 6.368161 35 H 4.793707 5.363769 5.894642 5.789067 6.793095 36 H 2.161344 2.391459 3.491636 3.899231 4.309915 37 H 2.156676 2.490050 2.735993 3.102027 3.741316 11 12 13 14 15 11 H 0.000000 12 H 4.300184 0.000000 13 O 3.842152 2.063887 0.000000 14 C 5.252420 2.535968 1.411195 0.000000 15 H 5.732190 2.317951 2.086265 1.102521 0.000000 16 H 5.655632 3.526083 2.020929 1.093764 1.785324 17 H 5.797494 2.950166 2.099402 1.100302 1.784733 18 H 3.892012 3.058013 2.694340 3.473826 4.156960 19 H 5.192296 2.479655 2.747260 2.845341 3.228029 20 H 5.209562 2.588904 4.131643 4.583229 4.515573 21 H 5.301989 3.761677 4.613881 5.157536 5.428286 22 H 3.230669 3.982522 4.434148 5.544961 5.952705 23 C 4.776594 4.649134 5.848069 6.787557 6.891326 24 C 5.808737 5.620358 6.659978 7.491816 7.697456 25 H 6.365725 5.463352 6.580400 7.227614 7.393834 26 H 5.543813 5.912662 6.623384 7.525080 7.882472 27 H 6.631136 6.585107 7.713833 8.551127 8.710445 28 C 4.593000 5.626847 6.632341 7.748530 7.896007 29 H 5.646601 6.588456 7.690706 8.766621 8.877230 30 H 4.173936 5.924534 6.599920 7.800617 8.093023 31 H 4.283287 5.471426 6.525603 7.681112 7.747059 32 C 5.763196 4.735077 6.356062 7.117047 6.981387 33 H 6.632107 5.824260 7.448213 8.206835 8.058226 34 H 5.501078 4.469926 6.178074 6.968194 6.731847 35 H 6.256965 4.446237 6.182937 6.748059 6.548052 36 H 3.739487 2.560247 4.072146 4.992657 4.832848 37 H 2.529917 3.742337 4.545270 5.771442 5.878748 16 17 18 19 20 16 H 0.000000 17 H 1.779755 0.000000 18 H 4.242934 3.212208 0.000000 19 H 3.823417 2.291571 1.758861 0.000000 20 H 5.660889 4.419469 3.072750 2.465785 0.000000 21 H 6.151124 4.754473 2.484793 2.473874 1.757465 22 H 6.372643 5.553333 2.606890 3.763602 3.056966 23 C 7.755442 6.787595 4.286520 4.776494 2.880694 24 C 8.467630 7.277785 4.580419 5.065593 3.445958 25 H 8.240442 6.885798 4.453351 4.608105 3.037608 26 H 8.429228 7.278443 4.313159 5.113273 3.974842 27 H 9.536916 8.347890 5.674828 6.126813 4.356329 28 C 8.628920 7.885168 5.234142 6.031972 4.306525 29 H 9.673796 8.859846 6.194035 6.914081 5.034582 30 H 8.606272 7.923916 5.042267 6.125859 4.782941 31 H 8.522309 7.964671 5.566265 6.319066 4.569228 32 C 8.145125 7.151096 5.203614 5.222269 2.858962 33 H 9.239187 8.213274 6.184926 6.227036 3.857660 34 H 7.959435 7.161887 5.483459 5.478754 3.162063 35 H 7.818045 6.671568 5.037140 4.715328 2.273100 36 H 5.896977 5.387344 4.024599 4.148389 2.608738 37 H 6.527273 6.210710 4.189631 4.974270 3.799047 21 22 23 24 25 21 H 0.000000 22 H 2.487006 0.000000 23 C 2.839959 2.139621 0.000000 24 C 2.674659 2.707204 1.544821 0.000000 25 H 2.155648 3.184390 2.207141 1.094851 0.000000 26 H 2.817288 2.449829 2.195707 1.097544 1.772474 27 H 3.712278 3.674424 2.183294 1.096701 1.763976 28 C 4.237685 2.697379 1.544732 2.489398 3.468501 29 H 4.912480 3.670201 2.183235 2.673862 3.672949 30 H 4.400839 2.441572 2.195313 2.781261 3.817342 31 H 4.848604 3.163903 2.207225 3.468998 4.351919 32 C 3.497689 3.491358 1.542766 2.507379 2.742084 33 H 4.309875 4.304297 2.179146 2.723150 3.027453 34 H 4.164754 3.841282 2.201538 3.482619 3.779602 35 H 3.097039 3.839675 2.201391 2.782381 2.566309 36 H 3.790352 3.059075 2.873448 4.288669 4.533586 37 H 4.336222 2.507392 2.826612 4.239809 4.843470 26 27 28 29 30 26 H 0.000000 27 H 1.770481 0.000000 28 C 2.785729 2.670002 0.000000 29 H 3.072614 2.384706 1.096719 0.000000 30 H 2.628492 3.060205 1.097458 1.770589 0.000000 31 H 3.819379 3.672672 1.094746 1.763974 1.772095 32 C 3.478531 2.776843 2.508103 2.773373 3.479021 33 H 3.754206 2.538225 2.733203 2.543795 3.759975 34 H 4.353276 3.771905 2.774630 3.154806 3.778904 35 H 3.782246 3.173362 3.483487 3.774614 4.353249 36 H 4.773751 5.021542 3.475325 4.375440 4.019231 37 H 4.424572 4.909263 2.682451 3.711363 2.866492 31 32 33 34 35 31 H 0.000000 32 C 2.747481 0.000000 33 H 3.049708 1.096956 0.000000 34 H 2.562240 1.095630 1.765744 0.000000 35 H 3.780182 1.095811 1.765875 1.772220 0.000000 36 H 3.082575 2.828533 3.841835 2.264823 3.089008 37 H 2.142145 3.448529 4.275492 3.032898 4.100033 36 37 36 H 0.000000 37 H 1.756973 0.000000 Stoichiometry C12H24O Framework group C1[X(C12H24O)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269499 0.959931 0.748849 2 6 0 0.993891 0.025521 -0.247655 3 6 0 0.222260 -1.310435 -0.324192 4 6 0 -1.261617 -1.105143 -0.674828 5 6 0 -1.946026 -0.162876 0.324487 6 6 0 -1.222518 1.192741 0.416502 7 1 0 -1.671209 1.729271 1.264091 8 6 0 -1.431341 2.073417 -0.826456 9 1 0 -1.001685 1.635004 -1.733572 10 1 0 -2.498076 2.230543 -1.006606 11 1 0 -0.958396 3.051821 -0.678789 12 1 0 -1.903224 -0.634292 1.324074 13 8 0 -3.311418 0.091604 0.001313 14 6 0 -4.198330 -0.965362 0.297421 15 1 0 -4.133501 -1.264937 1.356480 16 1 0 -5.208768 -0.597618 0.097168 17 1 0 -4.023213 -1.856516 -0.323741 18 1 0 -1.359152 -0.686534 -1.684697 19 1 0 -1.771619 -2.076386 -0.688818 20 1 0 0.289256 -1.830502 0.642508 21 1 0 0.671292 -1.978573 -1.066529 22 1 0 0.925587 0.489004 -1.244294 23 6 0 2.532335 -0.131796 0.024937 24 6 0 3.167592 -1.018218 -1.069218 25 1 0 2.824904 -2.056627 -1.014726 26 1 0 2.936242 -0.639011 -2.072853 27 1 0 4.259094 -1.030924 -0.963316 28 6 0 3.218765 1.250262 -0.045264 29 1 0 4.307594 1.139019 0.024517 30 1 0 2.997067 1.756771 -0.993269 31 1 0 2.907915 1.911726 0.769787 32 6 0 2.829519 -0.760901 1.401903 33 1 0 3.912397 -0.861389 1.545398 34 1 0 2.447751 -0.146491 2.224800 35 1 0 2.394132 -1.761908 1.497945 36 1 0 0.336701 0.527562 1.757316 37 1 0 0.766082 1.935306 0.797710 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5462005 0.4184524 0.3796649 Standard basis: 6-31G(d) (6D, 7F) There are 243 symmetry adapted cartesian basis functions of A symmetry. There are 243 symmetry adapted basis functions of A symmetry. 243 basis functions, 460 primitive gaussians, 243 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 902.2004149933 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+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. NBasis= 243 RedAO= T EigKep= 2.47D-03 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Initial guess from the checkpoint file: "/scratch/webmo-13362/530552/Gau-29685.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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) = -546.957520872 A.U. after 1 cycles NFock= 1 Conv=0.72D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 243 NBasis= 243 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 243 NOA= 52 NOB= 52 NVA= 191 NVB= 191 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 centers at a time, making 1 passes. 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=1111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=452340720. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.93D-15 1.00D-09 XBig12= 8.18D+01 1.86D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.93D-15 1.00D-09 XBig12= 4.02D+00 2.24D-01. 111 vectors produced by pass 2 Test12= 9.93D-15 1.00D-09 XBig12= 2.41D-02 1.58D-02. 111 vectors produced by pass 3 Test12= 9.93D-15 1.00D-09 XBig12= 3.73D-05 6.40D-04. 111 vectors produced by pass 4 Test12= 9.93D-15 1.00D-09 XBig12= 2.87D-08 1.14D-05. 44 vectors produced by pass 5 Test12= 9.93D-15 1.00D-09 XBig12= 1.62D-11 3.67D-07. 3 vectors produced by pass 6 Test12= 9.93D-15 1.00D-09 XBig12= 9.95D-15 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 602 with 114 vectors. Isotropic polarizability for W= 0.000000 127.95 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13829 -10.22407 -10.22169 -10.19338 -10.18068 Alpha occ. eigenvalues -- -10.17933 -10.17610 -10.17360 -10.17285 -10.16821 Alpha occ. eigenvalues -- -10.16796 -10.16760 -10.16187 -1.02123 -0.83632 Alpha occ. eigenvalues -- -0.79958 -0.75144 -0.72587 -0.68376 -0.67917 Alpha occ. eigenvalues -- -0.67606 -0.65779 -0.59733 -0.59609 -0.53631 Alpha occ. eigenvalues -- -0.52334 -0.48760 -0.47559 -0.45648 -0.44811 Alpha occ. eigenvalues -- -0.43188 -0.43059 -0.42713 -0.42031 -0.41592 Alpha occ. eigenvalues -- -0.39559 -0.38734 -0.37988 -0.37419 -0.36548 Alpha occ. eigenvalues -- -0.36254 -0.35295 -0.34492 -0.33975 -0.32818 Alpha occ. eigenvalues -- -0.32586 -0.32084 -0.30435 -0.29873 -0.28783 Alpha occ. eigenvalues -- -0.28437 -0.24259 Alpha virt. eigenvalues -- 0.07595 0.08641 0.10133 0.11746 0.12036 Alpha virt. eigenvalues -- 0.12784 0.13345 0.13679 0.14619 0.15080 Alpha virt. eigenvalues -- 0.15875 0.16252 0.16610 0.16915 0.18001 Alpha virt. eigenvalues -- 0.18167 0.18801 0.19473 0.19784 0.20377 Alpha virt. eigenvalues -- 0.20723 0.21098 0.22372 0.23078 0.23114 Alpha virt. eigenvalues -- 0.23800 0.24451 0.24963 0.25901 0.26420 Alpha virt. eigenvalues -- 0.26750 0.28896 0.29260 0.29852 0.30699 Alpha virt. eigenvalues -- 0.31820 0.33994 0.49562 0.50327 0.51044 Alpha virt. eigenvalues -- 0.51769 0.52083 0.52979 0.54048 0.55559 Alpha virt. eigenvalues -- 0.56674 0.57332 0.58091 0.60298 0.61204 Alpha virt. eigenvalues -- 0.62462 0.64265 0.66394 0.66846 0.67960 Alpha virt. eigenvalues -- 0.69844 0.70702 0.71674 0.72136 0.73291 Alpha virt. eigenvalues -- 0.74339 0.75437 0.78901 0.80115 0.81607 Alpha virt. eigenvalues -- 0.83205 0.84969 0.85483 0.85901 0.86714 Alpha virt. eigenvalues -- 0.87234 0.88328 0.89199 0.89743 0.89991 Alpha virt. eigenvalues -- 0.90558 0.91149 0.92165 0.92821 0.93409 Alpha virt. eigenvalues -- 0.93620 0.94627 0.94848 0.95796 0.96693 Alpha virt. eigenvalues -- 0.97038 0.98347 0.98935 0.99353 1.00306 Alpha virt. eigenvalues -- 1.02309 1.02716 1.03742 1.04373 1.07055 Alpha virt. eigenvalues -- 1.08913 1.11049 1.13086 1.19104 1.21477 Alpha virt. eigenvalues -- 1.24423 1.29809 1.32464 1.36276 1.37837 Alpha virt. eigenvalues -- 1.40832 1.42377 1.45950 1.48729 1.50630 Alpha virt. eigenvalues -- 1.51468 1.56915 1.57397 1.61033 1.66405 Alpha virt. eigenvalues -- 1.66653 1.67960 1.69598 1.72247 1.74303 Alpha virt. eigenvalues -- 1.78428 1.80059 1.82984 1.83469 1.84322 Alpha virt. eigenvalues -- 1.86899 1.88632 1.89146 1.92019 1.92722 Alpha virt. eigenvalues -- 1.94292 1.96548 1.97665 1.99569 2.03518 Alpha virt. eigenvalues -- 2.04979 2.05752 2.06862 2.08328 2.09094 Alpha virt. eigenvalues -- 2.09526 2.10550 2.11343 2.13493 2.15654 Alpha virt. eigenvalues -- 2.16679 2.17497 2.20430 2.22545 2.25163 Alpha virt. eigenvalues -- 2.26443 2.27415 2.27564 2.28879 2.30378 Alpha virt. eigenvalues -- 2.32417 2.34855 2.37705 2.38831 2.39730 Alpha virt. eigenvalues -- 2.42227 2.46621 2.50054 2.53415 2.54614 Alpha virt. eigenvalues -- 2.57554 2.58012 2.64282 2.66463 2.70401 Alpha virt. eigenvalues -- 2.72482 2.77788 2.78248 2.80342 2.83567 Alpha virt. eigenvalues -- 2.86286 2.92452 3.05569 4.00839 4.13451 Alpha virt. eigenvalues -- 4.20870 4.25379 4.27536 4.31802 4.31850 Alpha virt. eigenvalues -- 4.34196 4.42492 4.59243 4.63044 4.69097 Alpha virt. eigenvalues -- 4.72305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.126049 0.374709 -0.051438 -0.007928 -0.037772 0.343363 2 C 0.374709 4.950898 0.382136 -0.032640 -0.015939 -0.024072 3 C -0.051438 0.382136 5.088528 0.326169 -0.026872 -0.009937 4 C -0.007928 -0.032640 0.326169 5.155193 0.356896 -0.045353 5 C -0.037772 -0.015939 -0.026872 0.356896 4.780392 0.391399 6 C 0.343363 -0.024072 -0.009937 -0.045353 0.391399 4.961444 7 H -0.036467 0.004476 -0.000067 0.007034 -0.039632 0.365315 8 C -0.047493 -0.006664 -0.000121 -0.012095 -0.041210 0.370259 9 H -0.005297 0.001923 -0.000225 0.003273 -0.005668 -0.033765 10 H 0.004790 0.000082 -0.000012 0.000259 -0.006965 -0.028932 11 H -0.004132 -0.000210 0.000041 -0.000045 0.004907 -0.031361 12 H -0.001539 -0.001268 0.001578 -0.071873 0.358691 -0.049232 13 O 0.002565 0.000092 0.002796 -0.043639 0.223601 -0.045221 14 C -0.000181 -0.000004 0.000086 -0.005252 -0.033489 0.005621 15 H -0.000012 -0.000000 0.000075 -0.001275 -0.011914 -0.000088 16 H 0.000002 0.000000 0.000003 -0.000075 0.005369 -0.000217 17 H 0.000024 -0.000004 -0.000449 0.004342 -0.004220 -0.000088 18 H 0.000140 -0.005418 -0.033738 0.363400 -0.034727 -0.009873 19 H 0.000033 0.004123 -0.030221 0.362970 -0.031661 0.005229 20 H -0.006065 -0.039656 0.365904 -0.040888 -0.005079 -0.000924 21 H 0.005462 -0.033146 0.364396 -0.028511 0.003499 0.000001 22 H -0.050236 0.364736 -0.050688 -0.003827 -0.001031 -0.005077 23 C -0.033689 0.384888 -0.034678 0.003568 0.000238 0.003323 24 C 0.004353 -0.050249 -0.006618 0.000169 -0.000010 -0.000107 25 H -0.000037 -0.005714 0.000873 -0.000053 -0.000002 -0.000001 26 H 0.000033 -0.005366 -0.000687 -0.000052 -0.000000 -0.000000 27 H -0.000118 0.004898 0.000245 -0.000001 0.000000 0.000001 28 C -0.006701 -0.049702 0.004464 -0.000122 -0.000009 0.000173 29 H 0.000235 0.004867 -0.000122 0.000001 0.000000 -0.000000 30 H -0.000543 -0.005371 0.000034 -0.000003 0.000000 -0.000065 31 H 0.000695 -0.005605 -0.000037 -0.000001 -0.000002 -0.000051 32 C -0.007934 -0.050330 -0.007998 0.000152 -0.000015 0.000140 33 H 0.000100 0.005160 0.000078 -0.000000 0.000000 -0.000000 34 H 0.001702 -0.005695 0.000057 -0.000005 -0.000001 -0.000067 35 H -0.000018 -0.005556 0.001725 -0.000069 -0.000002 -0.000008 36 H 0.361021 -0.039915 -0.006882 -0.000962 -0.004325 -0.035056 37 H 0.362100 -0.033459 0.005493 -0.000119 0.004658 -0.031322 7 8 9 10 11 12 1 C -0.036467 -0.047493 -0.005297 0.004790 -0.004132 -0.001539 2 C 0.004476 -0.006664 0.001923 0.000082 -0.000210 -0.001268 3 C -0.000067 -0.000121 -0.000225 -0.000012 0.000041 0.001578 4 C 0.007034 -0.012095 0.003273 0.000259 -0.000045 -0.071873 5 C -0.039632 -0.041210 -0.005668 -0.006965 0.004907 0.358691 6 C 0.365315 0.370259 -0.033765 -0.028932 -0.031361 -0.049232 7 H 0.638870 -0.048168 0.005745 -0.002609 -0.004412 -0.008850 8 C -0.048168 5.123169 0.371250 0.371095 0.367968 0.006717 9 H 0.005745 0.371250 0.579798 -0.029107 -0.032984 -0.000100 10 H -0.002609 0.371095 -0.029107 0.541901 -0.028981 0.000240 11 H -0.004412 0.367968 -0.032984 -0.028981 0.589579 -0.000106 12 H -0.008850 0.006717 -0.000100 0.000240 -0.000106 0.692178 13 O 0.002664 -0.005184 -0.000273 0.011025 0.000154 -0.041209 14 C -0.000038 0.000217 -0.000031 -0.000359 -0.000000 -0.009896 15 H -0.000132 0.000040 -0.000001 0.000019 0.000001 0.016394 16 H -0.000017 0.000034 -0.000001 -0.000026 -0.000001 -0.000022 17 H 0.000037 -0.000075 0.000007 0.000044 -0.000000 -0.001981 18 H -0.000070 0.003874 0.002185 0.000525 -0.000080 0.006975 19 H -0.000180 0.000012 -0.000088 -0.000027 0.000002 -0.005708 20 H -0.000080 0.000086 -0.000011 0.000002 0.000001 0.005752 21 H 0.000016 -0.000040 0.000031 0.000001 -0.000001 -0.000167 22 H -0.000018 0.002984 0.003467 -0.000115 0.000251 0.000124 23 C -0.000104 0.000103 -0.000106 0.000001 -0.000033 0.000005 24 C 0.000002 -0.000001 0.000010 -0.000000 0.000000 -0.000000 25 H 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 26 H 0.000000 -0.000003 -0.000004 0.000000 0.000000 0.000000 27 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 28 C -0.000000 -0.000014 0.000003 0.000000 -0.000007 -0.000000 29 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 30 H 0.000000 0.000017 0.000003 0.000000 0.000026 -0.000000 31 H 0.000006 0.000005 0.000002 -0.000000 -0.000008 0.000000 32 C -0.000002 -0.000003 -0.000000 0.000000 0.000001 -0.000008 33 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 34 H 0.000006 0.000000 -0.000000 -0.000000 0.000000 -0.000007 35 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000007 36 H -0.005374 0.005701 -0.000033 -0.000160 0.000005 0.005221 37 H -0.002833 -0.005866 -0.000214 -0.000035 0.004960 -0.000132 13 14 15 16 17 18 1 C 0.002565 -0.000181 -0.000012 0.000002 0.000024 0.000140 2 C 0.000092 -0.000004 -0.000000 0.000000 -0.000004 -0.005418 3 C 0.002796 0.000086 0.000075 0.000003 -0.000449 -0.033738 4 C -0.043639 -0.005252 -0.001275 -0.000075 0.004342 0.363400 5 C 0.223601 -0.033489 -0.011914 0.005369 -0.004220 -0.034727 6 C -0.045221 0.005621 -0.000088 -0.000217 -0.000088 -0.009873 7 H 0.002664 -0.000038 -0.000132 -0.000017 0.000037 -0.000070 8 C -0.005184 0.000217 0.000040 0.000034 -0.000075 0.003874 9 H -0.000273 -0.000031 -0.000001 -0.000001 0.000007 0.002185 10 H 0.011025 -0.000359 0.000019 -0.000026 0.000044 0.000525 11 H 0.000154 -0.000000 0.000001 -0.000001 -0.000000 -0.000080 12 H -0.041209 -0.009896 0.016394 -0.000022 -0.001981 0.006975 13 O 8.230716 0.258183 -0.037993 -0.034579 -0.039559 0.001766 14 C 0.258183 4.875319 0.358706 0.385748 0.358811 0.000005 15 H -0.037993 0.358706 0.635106 -0.032544 -0.052896 0.000129 16 H -0.034579 0.385748 -0.032544 0.558426 -0.037181 -0.000026 17 H -0.039559 0.358811 -0.052896 -0.037181 0.638770 0.000015 18 H 0.001766 0.000005 0.000129 -0.000026 0.000015 0.596274 19 H -0.001787 0.001533 0.000110 -0.000068 0.002643 -0.037996 20 H 0.000004 -0.000006 0.000006 -0.000000 0.000002 0.005593 21 H -0.000056 -0.000004 -0.000001 -0.000000 0.000018 -0.004088 22 H 0.000001 -0.000000 -0.000000 -0.000000 0.000000 0.003770 23 C 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000038 24 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000016 25 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000006 26 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000012 27 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 28 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 29 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 30 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 31 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 32 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000001 33 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 34 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000000 35 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 36 H -0.000003 -0.000006 0.000001 0.000000 -0.000001 0.000122 37 H -0.000052 0.000003 0.000000 -0.000000 -0.000000 -0.000042 19 20 21 22 23 24 1 C 0.000033 -0.006065 0.005462 -0.050236 -0.033689 0.004353 2 C 0.004123 -0.039656 -0.033146 0.364736 0.384888 -0.050249 3 C -0.030221 0.365904 0.364396 -0.050688 -0.034678 -0.006618 4 C 0.362970 -0.040888 -0.028511 -0.003827 0.003568 0.000169 5 C -0.031661 -0.005079 0.003499 -0.001031 0.000238 -0.000010 6 C 0.005229 -0.000924 0.000001 -0.005077 0.003323 -0.000107 7 H -0.000180 -0.000080 0.000016 -0.000018 -0.000104 0.000002 8 C 0.000012 0.000086 -0.000040 0.002984 0.000103 -0.000001 9 H -0.000088 -0.000011 0.000031 0.003467 -0.000106 0.000010 10 H -0.000027 0.000002 0.000001 -0.000115 0.000001 -0.000000 11 H 0.000002 0.000001 -0.000001 0.000251 -0.000033 0.000000 12 H -0.005708 0.005752 -0.000167 0.000124 0.000005 -0.000000 13 O -0.001787 0.000004 -0.000056 0.000001 0.000000 -0.000000 14 C 0.001533 -0.000006 -0.000004 -0.000000 -0.000000 0.000000 15 H 0.000110 0.000006 -0.000001 -0.000000 -0.000000 0.000000 16 H -0.000068 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 17 H 0.002643 0.000002 0.000018 0.000000 -0.000000 -0.000000 18 H -0.037996 0.005593 -0.004088 0.003770 0.000038 -0.000016 19 H 0.608503 -0.004084 -0.002792 0.000003 -0.000103 -0.000001 20 H -0.004084 0.617542 -0.038336 0.006486 -0.005806 -0.000541 21 H -0.002792 -0.038336 0.601816 -0.004379 -0.006034 0.003046 22 H 0.000003 0.006486 -0.004379 0.653262 -0.040525 -0.007034 23 C -0.000103 -0.005806 -0.006034 -0.040525 4.751355 0.379957 24 C -0.000001 -0.000541 0.003046 -0.007034 0.379957 5.170625 25 H 0.000005 0.000398 0.003129 -0.000083 -0.027167 0.366224 26 H 0.000000 0.000097 0.000622 0.006255 -0.029733 0.364956 27 H -0.000000 -0.000035 -0.000091 -0.000082 -0.028037 0.363835 28 C 0.000002 0.000023 0.000054 -0.007510 0.380353 -0.063292 29 H -0.000000 0.000002 -0.000003 -0.000057 -0.028136 -0.007003 30 H 0.000000 0.000004 -0.000010 0.006128 -0.029832 -0.004071 31 H 0.000000 -0.000003 -0.000002 -0.000067 -0.027278 0.005760 32 C 0.000001 0.002674 -0.000229 0.006355 0.381684 -0.064367 33 H -0.000000 -0.000091 -0.000028 -0.000152 -0.029736 -0.005314 34 H 0.000000 0.000038 0.000021 -0.000021 -0.028265 0.005684 35 H 0.000007 0.003740 0.000150 -0.000024 -0.028477 -0.004742 36 H -0.000033 0.005176 -0.000046 0.006494 -0.006200 0.000026 37 H 0.000014 -0.000056 -0.000180 -0.004115 -0.006016 0.000069 25 26 27 28 29 30 1 C -0.000037 0.000033 -0.000118 -0.006701 0.000235 -0.000543 2 C -0.005714 -0.005366 0.004898 -0.049702 0.004867 -0.005371 3 C 0.000873 -0.000687 0.000245 0.004464 -0.000122 0.000034 4 C -0.000053 -0.000052 -0.000001 -0.000122 0.000001 -0.000003 5 C -0.000002 -0.000000 0.000000 -0.000009 0.000000 0.000000 6 C -0.000001 -0.000000 0.000001 0.000173 -0.000000 -0.000065 7 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 8 C -0.000000 -0.000003 0.000000 -0.000014 -0.000000 0.000017 9 H 0.000000 -0.000004 -0.000000 0.000003 -0.000000 0.000003 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 -0.000000 -0.000007 0.000000 0.000026 12 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 O -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 14 C 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000000 15 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 16 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 17 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 18 H 0.000006 0.000012 -0.000000 -0.000003 0.000000 0.000000 19 H 0.000005 0.000000 -0.000000 0.000002 -0.000000 0.000000 20 H 0.000398 0.000097 -0.000035 0.000023 0.000002 0.000004 21 H 0.003129 0.000622 -0.000091 0.000054 -0.000003 -0.000010 22 H -0.000083 0.006255 -0.000082 -0.007510 -0.000057 0.006128 23 C -0.027167 -0.029733 -0.028037 0.380353 -0.028136 -0.029832 24 C 0.366224 0.364956 0.363835 -0.063292 -0.007003 -0.004071 25 H 0.577885 -0.031614 -0.030769 0.005758 0.000017 -0.000070 26 H -0.031614 0.584637 -0.030525 -0.004039 -0.000104 0.003388 27 H -0.030769 -0.030525 0.586159 -0.007034 0.005443 -0.000103 28 C 0.005758 -0.004039 -0.007034 5.169324 0.363699 0.365387 29 H 0.000017 -0.000104 0.005443 0.363699 0.586651 -0.030556 30 H -0.000070 0.003388 -0.000103 0.365387 -0.030556 0.583558 31 H -0.000197 -0.000073 0.000019 0.366339 -0.030677 -0.031356 32 C -0.005098 0.005920 -0.004135 -0.064128 -0.004163 0.005890 33 H -0.000123 -0.000036 0.004050 -0.005193 0.004003 -0.000043 34 H -0.000012 -0.000194 -0.000084 -0.004844 -0.000157 -0.000034 35 H 0.003905 -0.000043 -0.000163 0.005695 -0.000083 -0.000194 36 H -0.000003 0.000005 0.000002 -0.000441 -0.000033 0.000074 37 H -0.000001 -0.000010 -0.000003 0.002794 -0.000101 0.000523 31 32 33 34 35 36 1 C 0.000695 -0.007934 0.000100 0.001702 -0.000018 0.361021 2 C -0.005605 -0.050330 0.005160 -0.005695 -0.005556 -0.039915 3 C -0.000037 -0.007998 0.000078 0.000057 0.001725 -0.006882 4 C -0.000001 0.000152 -0.000000 -0.000005 -0.000069 -0.000962 5 C -0.000002 -0.000015 0.000000 -0.000001 -0.000002 -0.004325 6 C -0.000051 0.000140 -0.000000 -0.000067 -0.000008 -0.035056 7 H 0.000006 -0.000002 -0.000000 0.000006 0.000000 -0.005374 8 C 0.000005 -0.000003 0.000000 0.000000 -0.000000 0.005701 9 H 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 -0.000033 10 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000160 11 H -0.000008 0.000001 -0.000000 0.000000 0.000000 0.000005 12 H 0.000000 -0.000008 0.000000 -0.000007 -0.000007 0.005221 13 O -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000003 14 C 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000006 15 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000001 16 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 H 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000001 18 H 0.000000 -0.000001 0.000000 -0.000000 0.000000 0.000122 19 H 0.000000 0.000001 -0.000000 0.000000 0.000007 -0.000033 20 H -0.000003 0.002674 -0.000091 0.000038 0.003740 0.005176 21 H -0.000002 -0.000229 -0.000028 0.000021 0.000150 -0.000046 22 H -0.000067 0.006355 -0.000152 -0.000021 -0.000024 0.006494 23 C -0.027278 0.381684 -0.029736 -0.028265 -0.028477 -0.006200 24 C 0.005760 -0.064367 -0.005314 0.005684 -0.004742 0.000026 25 H -0.000197 -0.005098 -0.000123 -0.000012 0.003905 -0.000003 26 H -0.000073 0.005920 -0.000036 -0.000194 -0.000043 0.000005 27 H 0.000019 -0.004135 0.004050 -0.000084 -0.000163 0.000002 28 C 0.366339 -0.064128 -0.005193 -0.004844 0.005695 -0.000441 29 H -0.030677 -0.004163 0.004003 -0.000157 -0.000083 -0.000033 30 H -0.031356 0.005890 -0.000043 -0.000034 -0.000194 0.000074 31 H 0.576304 -0.005046 -0.000133 0.003917 -0.000015 0.000334 32 C -0.005046 5.163443 0.366610 0.366864 0.366500 0.002775 33 H -0.000133 0.366610 0.585439 -0.030902 -0.030961 -0.000080 34 H 0.003917 0.366864 -0.030902 0.576842 -0.031184 0.003583 35 H -0.000015 0.366500 -0.030961 -0.031184 0.578655 0.000096 36 H 0.000334 0.002775 -0.000080 0.003583 0.000096 0.619183 37 H 0.003636 -0.000395 -0.000033 0.000246 0.000034 -0.037168 37 1 C 0.362100 2 C -0.033459 3 C 0.005493 4 C -0.000119 5 C 0.004658 6 C -0.031322 7 H -0.002833 8 C -0.005866 9 H -0.000214 10 H -0.000035 11 H 0.004960 12 H -0.000132 13 O -0.000052 14 C 0.000003 15 H 0.000000 16 H -0.000000 17 H -0.000000 18 H -0.000042 19 H 0.000014 20 H -0.000056 21 H -0.000180 22 H -0.004115 23 C -0.006016 24 C 0.000069 25 H -0.000001 26 H -0.000010 27 H -0.000003 28 C 0.002794 29 H -0.000101 30 H 0.000523 31 H 0.003636 32 C -0.000395 33 H -0.000033 34 H 0.000246 35 H 0.000034 36 H -0.037168 37 H 0.603671 Mulliken charges: 1 1 C -0.289779 2 C -0.067005 3 C -0.283887 4 C -0.288639 5 C 0.170895 6 C -0.095448 7 H 0.124881 8 C -0.456592 9 H 0.140215 10 H 0.167346 11 H 0.134464 12 H 0.098229 13 O -0.484013 14 C -0.194966 15 H 0.126269 16 H 0.155177 17 H 0.131740 18 H 0.141249 19 H 0.129560 20 H 0.128129 21 H 0.135883 22 H 0.114727 23 C 0.104442 24 C -0.451348 25 H 0.142746 26 H 0.136558 27 H 0.136529 28 C -0.451030 29 H 0.136275 30 H 0.137218 31 H 0.143534 32 C -0.455156 33 H 0.137387 34 H 0.142513 35 H 0.141038 36 H 0.126905 37 H 0.133953 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028921 2 C 0.047723 3 C -0.019875 4 C -0.017831 5 C 0.269124 6 C 0.029433 8 C -0.014566 13 O -0.484013 14 C 0.218220 23 C 0.104442 24 C -0.035515 28 C -0.034003 32 C -0.034219 APT charges: 1 1 C 0.066166 2 C 0.068899 3 C 0.094002 4 C 0.030524 5 C 0.544166 6 C 0.114833 7 H -0.082456 8 C 0.033097 9 H -0.013499 10 H 0.005318 11 H -0.030280 12 H -0.100464 13 O -0.798528 14 C 0.548109 15 H -0.071451 16 H -0.035448 17 H -0.069165 18 H -0.030140 19 H -0.056381 20 H -0.038982 21 H -0.046087 22 H -0.059761 23 C 0.140748 24 C 0.036898 25 H -0.018918 26 H -0.024942 27 H -0.037031 28 C 0.035413 29 H -0.036694 30 H -0.024245 31 H -0.017460 32 C 0.027826 33 H -0.030937 34 H -0.018427 35 H -0.019624 36 H -0.043283 37 H -0.041796 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018913 2 C 0.009138 3 C 0.008932 4 C -0.055996 5 C 0.443703 6 C 0.032377 8 C -0.005364 13 O -0.798528 14 C 0.372044 23 C 0.140748 24 C -0.043993 28 C -0.042987 32 C -0.041161 Electronic spatial extent (au): = 3237.7992 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3475 Y= -0.9792 Z= 0.4088 Tot= 1.1166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.6177 YY= -84.0857 ZZ= -84.6017 XY= 4.0040 XZ= -1.4483 YZ= 0.0721 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1827 YY= 0.3493 ZZ= -0.1667 XY= 4.0040 XZ= -1.4483 YZ= 0.0721 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0301 YYY= -0.9143 ZZZ= -0.4837 XYY= -9.1955 XXY= -15.6148 XXZ= 5.3090 XZZ= -6.7845 YZZ= 0.7264 YYZ= 1.0098 XYZ= 0.5477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3032.7589 YYYY= -782.6377 ZZZZ= -425.0192 XXXY= 55.4780 XXXZ= -9.2054 YYYX= 1.8235 YYYZ= 4.7561 ZZZX= -5.0275 ZZZY= 1.0226 XXYY= -660.2278 XXZZ= -609.1249 YYZZ= -204.3149 XXYZ= -4.0319 YYXZ= 0.1203 ZZXY= 4.7698 N-N= 9.022004149933D+02 E-N=-3.071588144758D+03 KE= 5.416031412050D+02 Exact polarizability: 151.499 1.894 120.992 -0.292 -0.207 111.352 Approx polarizability: 180.320 0.901 172.779 0.527 -2.175 171.349 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.0566 -3.7602 -0.0006 0.0003 0.0008 4.0142 Low frequencies --- 34.9405 60.1784 78.2463 Diagonal vibrational polarizability: 9.7564442 4.9696031 15.3945966 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 -- 34.9363 60.1772 78.2442 Red. masses -- 2.4881 2.9274 2.1875 Frc consts -- 0.0018 0.0062 0.0079 IR Inten -- 0.1289 0.3392 2.1838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.06 -0.01 0.01 -0.05 0.02 0.07 -0.06 2 6 0.00 -0.01 -0.00 0.02 0.04 -0.06 0.00 0.03 -0.04 3 6 -0.00 -0.01 0.07 0.01 0.05 -0.18 -0.02 0.04 -0.03 4 6 -0.00 -0.03 0.05 0.00 0.07 -0.14 -0.02 0.04 0.01 5 6 0.00 0.02 0.00 0.02 -0.01 -0.06 0.02 0.03 0.05 6 6 -0.00 0.03 -0.07 -0.01 0.00 -0.04 0.00 0.04 -0.02 7 1 -0.00 0.07 -0.10 -0.01 -0.03 -0.02 0.03 0.07 -0.03 8 6 -0.00 -0.05 -0.12 -0.04 0.03 -0.02 -0.05 -0.00 -0.05 9 1 0.01 -0.09 -0.10 -0.01 0.08 -0.02 -0.05 -0.02 -0.04 10 1 -0.00 -0.07 -0.14 -0.05 -0.02 -0.02 -0.06 -0.04 -0.03 11 1 -0.01 -0.03 -0.18 -0.09 0.05 0.02 -0.07 0.02 -0.09 12 1 0.01 0.07 0.03 0.09 -0.05 -0.09 0.10 0.04 0.05 13 8 -0.00 -0.00 -0.00 -0.01 -0.05 0.02 -0.01 0.02 0.16 14 6 0.00 0.02 0.09 0.03 -0.03 0.25 0.07 -0.12 -0.10 15 1 0.00 0.11 0.12 0.07 0.19 0.30 0.27 -0.55 -0.23 16 1 0.00 0.00 0.06 0.02 -0.10 0.19 0.03 -0.07 0.23 17 1 0.00 -0.03 0.17 0.05 -0.14 0.42 -0.01 0.13 -0.49 18 1 -0.00 -0.08 0.03 -0.02 0.14 -0.11 -0.06 0.04 0.02 19 1 0.00 -0.03 0.10 0.00 0.07 -0.21 -0.01 0.03 0.03 20 1 -0.01 0.05 0.10 0.01 -0.04 -0.22 0.00 0.04 -0.03 21 1 0.00 -0.06 0.11 0.01 0.12 -0.24 -0.03 0.04 -0.04 22 1 0.01 -0.05 -0.03 0.08 0.09 -0.04 0.04 0.01 -0.05 23 6 -0.00 -0.01 0.01 -0.00 -0.01 0.03 -0.01 -0.02 0.01 24 6 0.03 0.13 -0.09 0.04 -0.05 0.09 -0.00 -0.04 0.02 25 1 -0.01 0.13 -0.26 0.02 -0.04 0.10 -0.04 -0.03 0.01 26 1 0.09 0.28 -0.04 0.09 -0.07 0.06 0.04 -0.03 0.02 27 1 0.02 0.07 -0.03 0.03 -0.06 0.14 -0.01 -0.08 0.06 28 6 -0.02 0.01 0.18 0.05 -0.03 0.06 0.04 -0.04 0.03 29 1 -0.01 0.01 0.10 0.04 -0.06 0.16 0.04 -0.08 0.06 30 1 -0.07 0.15 0.27 0.15 -0.05 0.02 0.09 -0.03 0.03 31 1 0.02 -0.12 0.30 -0.01 -0.00 0.01 0.04 -0.03 0.02 32 6 -0.01 -0.16 -0.06 -0.10 -0.00 0.06 -0.06 -0.03 0.01 33 1 -0.01 -0.06 -0.01 -0.12 -0.07 0.10 -0.07 -0.06 0.04 34 1 -0.13 -0.31 0.00 -0.09 0.04 0.03 -0.07 -0.02 0.01 35 1 0.09 -0.22 -0.22 -0.17 0.03 0.06 -0.09 -0.02 -0.00 36 1 0.01 0.12 -0.03 -0.01 -0.01 -0.06 0.05 0.12 -0.04 37 1 -0.01 0.06 -0.13 -0.01 0.01 -0.03 0.01 0.08 -0.13 4 5 6 A A A Frequencies -- 142.0557 163.8971 179.1101 Red. masses -- 2.3437 2.5675 1.6589 Frc consts -- 0.0279 0.0406 0.0314 IR Inten -- 0.2007 0.4519 0.2710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.10 0.08 0.04 -0.02 -0.11 0.00 -0.01 -0.03 2 6 -0.01 -0.01 0.01 0.03 -0.04 -0.10 -0.01 -0.08 0.01 3 6 -0.01 -0.01 -0.11 0.02 -0.04 -0.06 -0.03 -0.07 0.07 4 6 -0.05 -0.02 -0.02 -0.01 -0.07 0.03 0.01 0.01 -0.07 5 6 -0.01 -0.01 0.01 0.01 -0.05 0.04 0.01 0.01 -0.08 6 6 0.03 -0.03 -0.02 0.02 -0.06 0.03 0.01 0.01 -0.02 7 1 -0.02 0.04 -0.09 0.09 -0.09 0.08 0.01 -0.04 0.01 8 6 0.17 -0.11 -0.10 -0.14 -0.04 0.07 0.01 0.10 0.04 9 1 0.19 -0.21 -0.05 -0.31 -0.06 -0.00 0.13 0.23 0.03 10 1 0.20 -0.03 -0.18 -0.15 0.03 0.25 0.01 0.01 -0.03 11 1 0.25 -0.14 -0.15 -0.05 -0.07 0.00 -0.10 0.13 0.17 12 1 0.02 -0.01 0.01 -0.02 -0.06 0.04 0.03 -0.01 -0.09 13 8 -0.01 0.04 0.08 0.03 0.04 0.03 -0.00 -0.00 -0.02 14 6 -0.04 0.05 0.04 -0.11 0.14 -0.03 0.03 -0.01 0.06 15 1 0.15 -0.17 -0.04 -0.13 0.05 -0.06 0.33 -0.19 -0.01 16 1 -0.05 0.17 0.31 -0.06 0.30 0.01 -0.01 0.08 0.43 17 1 -0.23 0.17 -0.18 -0.24 0.17 -0.11 -0.20 0.09 -0.15 18 1 -0.11 -0.03 -0.02 -0.08 -0.09 0.03 0.14 0.05 -0.07 19 1 -0.03 -0.02 0.01 0.01 -0.08 0.09 -0.05 0.05 -0.15 20 1 0.05 -0.13 -0.18 0.09 -0.05 -0.07 -0.14 0.02 0.13 21 1 -0.04 0.08 -0.21 -0.02 -0.04 -0.09 0.01 -0.15 0.17 22 1 -0.01 0.07 0.05 0.04 -0.06 -0.11 -0.02 -0.13 -0.02 23 6 -0.01 0.03 0.01 0.03 0.01 -0.02 -0.01 -0.02 0.01 24 6 0.02 0.06 0.01 0.15 0.02 0.05 0.03 -0.00 0.02 25 1 0.05 0.05 0.01 0.08 0.03 -0.05 0.01 0.00 -0.02 26 1 0.01 0.05 0.01 0.35 0.07 0.03 0.10 0.03 0.02 27 1 0.02 0.09 0.01 0.14 -0.06 0.24 0.03 -0.03 0.08 28 6 -0.07 0.06 0.01 -0.01 0.03 0.02 -0.09 0.02 -0.02 29 1 -0.06 0.10 -0.00 -0.01 0.06 0.01 -0.07 0.08 -0.20 30 1 -0.10 0.05 0.01 -0.03 0.05 0.03 -0.27 0.06 0.04 31 1 -0.09 0.04 0.02 -0.02 0.00 0.04 0.00 -0.04 0.07 32 6 0.01 0.05 0.01 -0.04 0.04 0.01 0.03 0.01 0.01 33 1 0.01 0.05 0.00 -0.04 0.13 0.11 0.04 0.16 0.05 34 1 0.02 0.06 0.01 -0.16 0.00 -0.02 -0.09 -0.05 0.01 35 1 0.01 0.05 0.03 0.04 -0.00 -0.02 0.16 -0.05 -0.02 36 1 -0.11 -0.23 0.03 0.13 0.02 -0.10 0.01 0.03 -0.02 37 1 0.01 -0.13 0.23 0.02 -0.00 -0.18 0.02 -0.02 -0.08 7 8 9 A A A Frequencies -- 200.9344 212.3540 238.7028 Red. masses -- 1.4812 1.1206 1.8757 Frc consts -- 0.0352 0.0298 0.0630 IR Inten -- 0.7377 0.6342 0.2659 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.01 0.01 -0.01 -0.01 0.03 0.02 2 6 -0.02 -0.04 -0.03 0.00 -0.01 -0.00 0.03 0.01 0.06 3 6 -0.03 -0.03 -0.03 -0.01 -0.00 -0.02 -0.01 0.04 -0.02 4 6 -0.03 0.02 0.02 -0.01 0.01 -0.01 0.01 0.08 -0.09 5 6 0.00 0.04 0.03 0.00 -0.01 0.02 -0.01 -0.01 -0.02 6 6 0.03 0.03 0.00 0.01 -0.01 0.01 -0.02 -0.01 -0.00 7 1 0.06 0.05 0.01 -0.01 -0.01 -0.00 -0.03 0.00 -0.02 8 6 0.06 0.04 0.01 0.01 -0.04 -0.01 -0.09 -0.08 -0.04 9 1 -0.11 -0.05 -0.03 0.47 0.19 0.10 -0.28 -0.21 -0.07 10 1 0.07 0.23 0.10 -0.01 -0.46 -0.32 -0.09 0.02 0.10 11 1 0.25 -0.04 -0.06 -0.44 0.15 0.18 0.05 -0.12 -0.20 12 1 0.03 0.06 0.03 0.02 -0.02 0.02 0.02 -0.08 -0.05 13 8 -0.00 0.02 0.04 0.00 0.02 0.05 -0.03 0.01 0.04 14 6 0.07 -0.07 -0.03 -0.02 0.02 -0.03 -0.05 0.01 -0.01 15 1 -0.16 0.11 0.04 -0.19 0.08 0.00 -0.11 0.02 -0.00 16 1 0.07 -0.25 -0.36 0.01 -0.02 -0.22 -0.03 0.02 -0.07 17 1 0.37 -0.14 0.16 0.10 -0.02 0.06 -0.01 0.01 0.01 18 1 -0.05 0.02 0.02 -0.01 0.05 0.01 0.07 0.18 -0.05 19 1 -0.05 0.03 0.03 -0.01 0.01 -0.04 -0.00 0.09 -0.23 20 1 -0.01 -0.05 -0.04 -0.01 -0.02 -0.03 -0.07 -0.00 -0.03 21 1 -0.07 -0.02 -0.05 -0.02 0.01 -0.03 0.01 0.05 -0.02 22 1 -0.02 -0.04 -0.03 0.01 -0.01 -0.00 0.07 0.03 0.06 23 6 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.04 -0.02 0.04 24 6 0.04 -0.01 0.03 0.02 -0.01 0.01 -0.03 -0.05 0.02 25 1 -0.07 0.02 -0.07 -0.02 0.01 -0.02 -0.06 -0.03 0.06 26 1 0.20 0.07 0.02 0.07 0.02 0.01 -0.07 -0.06 0.02 27 1 0.02 -0.11 0.17 0.01 -0.04 0.05 -0.03 -0.08 -0.03 28 6 -0.08 0.02 -0.02 -0.01 0.00 -0.01 0.02 -0.01 0.00 29 1 -0.06 0.06 -0.21 -0.01 0.02 -0.09 0.04 -0.01 -0.33 30 1 -0.26 0.08 0.05 -0.08 0.03 0.02 -0.25 0.11 0.13 31 1 0.03 -0.05 0.08 0.03 -0.02 0.03 0.25 -0.12 0.18 32 6 -0.04 0.02 0.01 0.01 0.01 0.00 0.16 -0.01 0.02 33 1 -0.04 0.18 0.10 0.01 0.06 0.02 0.18 0.20 0.00 34 1 -0.21 -0.06 -0.02 -0.03 -0.02 -0.00 0.05 -0.11 0.05 35 1 0.10 -0.05 -0.05 0.06 -0.02 -0.01 0.36 -0.10 -0.01 36 1 -0.00 -0.06 -0.02 0.03 0.03 0.00 -0.02 0.06 0.04 37 1 0.05 -0.05 0.01 0.01 0.01 -0.04 -0.02 0.04 -0.00 10 11 12 A A A Frequencies -- 245.0816 256.5436 267.0774 Red. masses -- 1.4236 1.6845 1.0356 Frc consts -- 0.0504 0.0653 0.0435 IR Inten -- 0.7748 0.3254 0.0355 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.05 -0.02 -0.03 0.00 -0.01 -0.00 -0.00 2 6 -0.00 -0.06 -0.01 0.01 -0.03 0.01 -0.00 -0.00 0.00 3 6 -0.02 -0.05 0.01 -0.05 -0.01 0.06 0.01 -0.00 -0.01 4 6 -0.00 0.02 -0.05 -0.03 0.06 -0.04 0.00 -0.00 0.00 5 6 0.03 -0.00 -0.01 -0.06 0.02 -0.01 0.01 0.01 0.00 6 6 0.02 -0.01 -0.01 -0.02 -0.00 -0.01 -0.00 0.01 -0.01 7 1 0.04 -0.01 -0.00 -0.01 0.02 -0.01 0.00 0.00 -0.00 8 6 -0.02 -0.00 -0.01 0.01 0.00 -0.02 -0.01 0.01 -0.00 9 1 -0.09 -0.02 -0.03 -0.01 -0.02 -0.02 -0.00 0.02 -0.00 10 1 -0.03 0.02 0.06 0.02 0.06 -0.01 -0.01 0.01 0.00 11 1 0.01 -0.02 -0.04 0.06 -0.02 -0.02 -0.01 0.01 0.01 12 1 0.07 -0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.00 13 8 0.02 0.04 0.07 -0.08 0.01 0.05 0.01 0.01 0.01 14 6 0.02 0.02 -0.01 -0.05 -0.04 0.01 0.01 0.01 -0.00 15 1 -0.11 0.06 0.01 -0.11 -0.02 0.01 -0.02 0.01 -0.00 16 1 0.04 -0.03 -0.17 -0.05 -0.10 -0.07 0.01 -0.00 -0.03 17 1 0.14 0.00 0.04 0.05 -0.04 0.03 0.03 0.01 0.00 18 1 0.06 0.07 -0.03 0.06 0.12 -0.03 -0.00 -0.01 0.00 19 1 -0.04 0.04 -0.12 -0.06 0.07 -0.14 0.00 -0.00 0.01 20 1 -0.09 -0.02 0.03 -0.15 0.06 0.11 0.02 -0.02 -0.02 21 1 0.00 -0.08 0.05 -0.05 -0.10 0.14 0.01 0.01 -0.03 22 1 0.01 -0.09 -0.02 0.00 -0.05 0.00 0.00 0.00 0.00 23 6 -0.01 -0.01 0.01 0.04 -0.01 -0.00 -0.00 -0.00 0.00 24 6 0.02 0.02 0.00 0.11 0.04 -0.00 0.00 -0.01 0.01 25 1 0.28 -0.06 0.20 -0.01 0.07 -0.19 0.23 -0.07 0.21 26 1 -0.27 -0.16 -0.00 0.33 0.20 0.01 -0.25 -0.20 -0.00 27 1 0.04 0.30 -0.21 0.09 -0.09 0.19 0.02 0.23 -0.18 28 6 -0.09 0.03 0.04 0.04 -0.01 -0.03 -0.02 0.00 -0.00 29 1 -0.09 0.11 0.11 0.02 0.00 0.36 -0.04 0.03 0.25 30 1 -0.08 0.01 0.03 0.37 -0.21 -0.21 0.17 -0.12 -0.11 31 1 -0.18 0.01 0.03 -0.23 0.16 -0.27 -0.21 0.09 -0.15 32 6 0.02 -0.01 0.01 0.08 -0.01 -0.01 0.00 -0.02 -0.01 33 1 0.02 -0.32 -0.16 0.08 -0.04 -0.06 0.02 0.35 0.15 34 1 0.33 0.16 0.03 0.13 0.01 0.00 -0.34 -0.25 -0.00 35 1 -0.26 0.12 0.15 0.05 0.00 0.01 0.35 -0.19 -0.18 36 1 0.06 0.06 -0.02 -0.04 -0.04 -0.00 -0.02 -0.00 -0.00 37 1 0.02 -0.00 -0.13 -0.03 -0.03 0.03 -0.01 -0.00 0.01 13 14 15 A A A Frequencies -- 276.3918 311.1283 325.8148 Red. masses -- 2.3816 2.1109 2.3872 Frc consts -- 0.1072 0.1204 0.1493 IR Inten -- 0.5724 0.3788 0.6017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 -0.02 -0.02 0.06 0.01 0.03 0.06 2 6 0.02 -0.02 -0.02 -0.02 -0.03 0.05 0.01 0.05 0.00 3 6 -0.00 -0.01 -0.10 0.01 -0.03 -0.06 0.00 0.08 0.03 4 6 -0.07 -0.04 0.12 0.01 0.01 0.02 0.02 0.09 0.03 5 6 -0.07 0.07 0.03 0.05 0.05 0.01 -0.03 0.03 0.04 6 6 -0.03 0.06 -0.04 0.01 0.04 0.01 -0.01 0.02 0.07 7 1 0.03 0.08 -0.02 -0.00 0.04 -0.00 -0.01 0.06 0.04 8 6 -0.02 0.12 -0.01 -0.13 -0.04 -0.03 -0.00 -0.08 -0.00 9 1 0.06 0.21 -0.01 -0.15 -0.05 -0.03 0.02 -0.17 0.05 10 1 -0.03 0.06 -0.05 -0.17 -0.20 0.05 -0.00 -0.13 -0.04 11 1 -0.11 0.15 0.09 -0.25 0.03 -0.13 -0.02 -0.06 -0.10 12 1 -0.10 0.17 0.08 0.00 0.06 0.02 -0.10 0.01 0.03 13 8 -0.08 -0.02 -0.06 0.08 0.05 -0.06 -0.02 -0.02 -0.08 14 6 -0.03 -0.06 0.01 0.14 0.04 -0.00 -0.00 -0.02 0.01 15 1 0.06 -0.05 0.00 0.23 0.05 -0.01 0.11 -0.02 -0.00 16 1 -0.05 -0.10 0.08 0.11 0.00 0.07 -0.02 -0.01 0.12 17 1 -0.04 -0.05 -0.00 0.12 0.04 -0.01 -0.07 -0.02 -0.01 18 1 -0.22 -0.16 0.08 -0.02 0.01 0.02 0.03 0.15 0.05 19 1 -0.04 -0.05 0.30 -0.03 0.03 0.05 0.02 0.09 -0.04 20 1 0.16 -0.14 -0.18 0.07 -0.16 -0.13 -0.02 0.11 0.05 21 1 -0.10 0.10 -0.26 -0.02 0.08 -0.17 0.01 0.05 0.06 22 1 0.07 0.01 -0.01 -0.01 0.02 0.07 -0.01 0.07 0.02 23 6 0.05 -0.02 0.02 -0.03 -0.03 0.04 0.02 -0.00 -0.03 24 6 0.07 -0.03 0.03 -0.04 0.01 0.01 0.16 -0.04 0.07 25 1 0.19 -0.07 0.15 -0.23 0.06 -0.19 0.33 -0.10 0.22 26 1 -0.04 -0.15 0.01 0.17 0.20 0.03 0.15 -0.24 -0.00 27 1 0.08 0.10 -0.04 -0.06 -0.20 0.17 0.15 0.15 0.13 28 6 0.01 -0.00 0.05 -0.10 -0.01 -0.03 -0.07 0.04 -0.10 29 1 0.02 0.02 -0.03 -0.11 0.09 0.18 -0.05 0.14 -0.25 30 1 -0.07 0.07 0.11 0.03 -0.18 -0.15 -0.25 0.00 -0.07 31 1 0.05 -0.07 0.13 -0.29 0.11 -0.19 -0.02 0.02 -0.07 32 6 0.17 -0.02 -0.00 0.06 -0.04 0.02 -0.07 -0.13 -0.08 33 1 0.18 -0.08 -0.15 0.07 -0.06 -0.07 -0.09 -0.30 -0.07 34 1 0.32 0.03 0.04 0.13 -0.05 0.05 -0.00 -0.18 -0.01 35 1 0.12 0.01 0.08 0.05 -0.04 0.04 -0.20 -0.08 -0.21 36 1 -0.07 -0.07 -0.05 -0.10 -0.05 0.05 0.03 -0.01 0.04 37 1 0.01 -0.05 0.02 0.03 -0.05 0.11 -0.02 0.04 0.09 16 17 18 A A A Frequencies -- 345.8881 363.2733 386.5638 Red. masses -- 2.0414 2.5452 2.1653 Frc consts -- 0.1439 0.1979 0.1906 IR Inten -- 0.0825 1.7935 0.5613 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.05 -0.08 -0.03 0.08 0.02 0.05 -0.02 2 6 -0.01 0.05 0.00 0.00 0.03 0.07 0.02 -0.06 0.07 3 6 0.02 0.05 -0.04 0.07 -0.00 0.02 0.01 -0.05 -0.05 4 6 0.02 -0.04 -0.01 0.06 -0.10 -0.02 0.02 0.06 0.03 5 6 0.03 -0.06 0.00 0.05 -0.03 -0.07 0.01 0.01 0.05 6 6 -0.01 -0.02 0.00 -0.03 0.02 -0.12 0.00 0.04 0.01 7 1 -0.04 -0.04 -0.00 -0.11 -0.04 -0.13 0.03 0.08 0.00 8 6 0.10 0.03 0.02 -0.06 0.13 -0.06 0.01 0.02 -0.01 9 1 0.10 0.02 0.03 -0.11 0.24 -0.13 0.00 -0.00 -0.00 10 1 0.13 0.18 -0.03 -0.07 0.15 0.02 0.02 0.05 -0.02 11 1 0.22 -0.03 0.09 -0.06 0.12 0.03 0.04 0.01 -0.03 12 1 0.06 -0.05 0.00 0.18 0.02 -0.05 0.01 0.04 0.06 13 8 0.02 -0.07 0.02 0.02 0.01 0.14 0.00 -0.08 -0.02 14 6 -0.07 -0.00 -0.01 -0.04 0.03 -0.01 -0.07 -0.02 -0.01 15 1 -0.14 -0.01 -0.01 -0.22 0.01 -0.00 -0.10 -0.03 -0.01 16 1 -0.03 0.09 -0.04 0.00 0.08 -0.16 -0.04 0.07 0.00 17 1 -0.13 -0.01 -0.01 0.02 0.04 -0.00 -0.16 -0.03 -0.02 18 1 -0.04 -0.05 -0.01 0.05 -0.22 -0.07 0.03 0.16 0.07 19 1 0.06 -0.06 0.03 0.11 -0.13 0.09 -0.04 0.09 -0.07 20 1 0.07 0.00 -0.07 0.07 -0.00 0.02 0.06 -0.22 -0.15 21 1 0.05 0.11 -0.08 0.14 0.03 0.03 -0.02 0.08 -0.19 22 1 0.04 0.04 -0.01 -0.02 0.07 0.08 0.07 -0.07 0.06 23 6 -0.03 0.00 0.03 0.01 0.02 0.03 0.01 -0.06 0.08 24 6 -0.06 -0.05 0.06 0.04 0.02 0.04 0.02 0.13 -0.06 25 1 -0.23 0.01 0.00 0.06 0.01 0.02 0.15 0.07 -0.23 26 1 0.11 0.01 0.04 0.07 0.02 0.03 -0.13 0.29 0.03 27 1 -0.08 -0.23 0.19 0.03 0.05 0.08 0.03 0.26 -0.19 28 6 -0.12 0.03 -0.01 0.02 0.01 -0.09 0.00 -0.07 -0.10 29 1 -0.11 0.15 0.14 0.03 0.01 -0.25 0.01 -0.06 -0.24 30 1 -0.05 -0.09 -0.09 -0.12 -0.06 -0.10 -0.12 -0.22 -0.16 31 1 -0.29 0.08 -0.12 0.13 0.06 -0.10 0.11 0.06 -0.17 32 6 0.07 -0.07 -0.02 -0.03 -0.09 -0.01 -0.04 -0.03 0.12 33 1 0.09 -0.10 -0.15 -0.04 -0.22 -0.01 -0.05 -0.03 0.21 34 1 0.17 -0.14 0.07 0.01 -0.14 0.04 -0.10 0.02 0.06 35 1 0.08 -0.08 -0.05 -0.13 -0.06 -0.12 -0.07 -0.01 0.14 36 1 0.17 0.30 0.02 -0.29 -0.17 0.03 0.06 0.21 0.05 37 1 -0.07 0.18 -0.27 -0.03 -0.06 0.30 0.04 0.05 -0.19 19 20 21 A A A Frequencies -- 407.4586 445.0748 459.1802 Red. masses -- 2.5309 2.6392 2.5507 Frc consts -- 0.2476 0.3080 0.3169 IR Inten -- 1.6678 0.0901 2.6128 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 0.02 -0.08 -0.09 0.07 -0.08 -0.06 2 6 -0.04 0.03 0.03 0.01 -0.07 -0.04 0.13 0.05 -0.07 3 6 -0.08 0.03 -0.03 -0.00 -0.10 -0.01 0.06 0.12 0.02 4 6 -0.12 -0.13 -0.05 -0.01 0.04 0.02 0.02 -0.01 0.01 5 6 -0.04 -0.04 -0.08 -0.02 0.02 0.03 -0.06 0.01 -0.04 6 6 -0.01 -0.08 0.03 0.02 -0.01 0.00 0.06 -0.06 -0.03 7 1 -0.09 -0.14 0.03 0.10 0.02 0.03 0.14 -0.05 0.01 8 6 0.03 -0.05 0.06 0.00 -0.01 0.01 -0.01 -0.02 0.02 9 1 0.04 -0.06 0.07 0.01 -0.00 0.01 -0.03 0.04 -0.02 10 1 0.04 -0.01 0.03 0.00 -0.03 0.01 -0.03 -0.08 0.08 11 1 0.06 -0.07 0.09 -0.01 -0.01 0.01 -0.07 0.01 0.04 12 1 -0.08 -0.08 -0.10 -0.05 0.03 0.03 -0.10 0.01 -0.04 13 8 -0.03 0.12 -0.02 -0.02 0.01 -0.02 -0.10 0.06 0.00 14 6 0.12 0.01 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.01 15 1 0.21 0.04 0.02 0.03 -0.01 -0.00 0.04 -0.02 0.01 16 1 0.05 -0.17 0.04 -0.01 -0.03 0.02 -0.06 -0.13 0.03 17 1 0.25 0.03 0.03 0.01 -0.01 -0.00 0.08 -0.00 0.01 18 1 -0.22 -0.32 -0.12 0.06 0.13 0.05 -0.04 -0.13 -0.03 19 1 -0.02 -0.19 0.16 -0.08 0.08 -0.09 0.16 -0.08 0.12 20 1 -0.10 0.02 -0.03 -0.01 -0.13 -0.02 0.05 0.28 0.10 21 1 -0.00 0.05 -0.00 -0.09 -0.12 -0.05 0.03 -0.02 0.13 22 1 0.01 0.04 0.04 0.02 -0.14 -0.07 0.24 0.07 -0.07 23 6 -0.01 0.01 0.06 0.01 0.15 0.07 0.09 -0.04 0.06 24 6 0.04 0.08 0.04 -0.13 0.06 0.13 -0.07 -0.01 -0.05 25 1 0.16 0.04 -0.00 -0.27 0.12 0.26 -0.17 0.02 -0.13 26 1 -0.01 0.10 0.05 -0.16 -0.01 0.11 -0.19 0.13 0.03 27 1 0.04 0.21 0.02 -0.12 -0.09 0.05 -0.05 -0.13 -0.23 28 6 0.06 -0.03 -0.07 0.11 0.15 -0.05 -0.08 0.03 -0.02 29 1 0.06 -0.12 -0.20 0.11 0.04 -0.11 -0.06 0.26 -0.04 30 1 -0.01 -0.09 -0.09 0.12 0.05 -0.10 -0.22 -0.11 -0.07 31 1 0.22 0.07 -0.09 0.23 0.28 -0.11 -0.21 0.05 -0.09 32 6 0.03 -0.04 0.04 -0.01 -0.09 -0.03 -0.01 -0.05 0.12 33 1 0.03 -0.04 -0.00 -0.01 -0.21 -0.06 -0.03 -0.08 0.22 34 1 0.04 -0.09 0.08 0.03 -0.30 0.15 -0.07 -0.02 0.07 35 1 0.04 -0.05 -0.01 -0.07 -0.09 -0.31 -0.06 -0.03 0.10 36 1 0.14 0.25 0.06 0.05 -0.08 -0.09 0.04 -0.23 -0.12 37 1 -0.07 0.14 -0.21 0.07 -0.10 -0.11 0.01 -0.06 0.14 22 23 24 A A A Frequencies -- 505.8962 524.2667 570.7805 Red. masses -- 2.3201 3.1108 3.0458 Frc consts -- 0.3499 0.5038 0.5846 IR Inten -- 1.7942 0.9136 2.8523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.05 0.17 0.03 0.12 -0.14 0.00 -0.04 2 6 0.04 -0.06 0.13 0.02 -0.02 0.10 0.03 0.00 0.01 3 6 0.09 -0.10 -0.01 -0.16 0.01 -0.01 -0.11 0.04 -0.00 4 6 0.05 -0.03 0.00 -0.16 -0.04 -0.06 -0.10 0.04 0.03 5 6 -0.06 0.01 -0.04 0.06 0.01 -0.04 0.00 -0.09 0.10 6 6 -0.04 -0.01 0.01 0.17 0.04 -0.03 -0.13 -0.08 -0.05 7 1 -0.07 -0.02 -0.01 0.14 0.03 -0.04 -0.16 -0.07 -0.08 8 6 -0.00 -0.00 0.01 -0.03 0.03 -0.03 0.00 0.02 -0.02 9 1 0.00 -0.02 0.01 -0.17 0.07 -0.11 0.08 0.13 -0.03 10 1 0.00 0.03 -0.01 -0.10 -0.15 0.20 0.05 0.23 -0.13 11 1 0.02 -0.02 0.01 -0.17 0.11 -0.14 0.13 -0.07 0.22 12 1 -0.10 -0.00 -0.05 0.13 0.03 -0.04 0.01 -0.05 0.13 13 8 -0.10 0.09 0.01 0.03 -0.10 -0.02 0.14 -0.04 -0.01 14 6 0.00 -0.01 0.01 -0.06 -0.04 -0.01 0.10 0.06 -0.02 15 1 0.06 -0.01 0.01 -0.13 -0.03 -0.00 0.09 0.07 -0.01 16 1 -0.05 -0.14 0.03 -0.02 0.07 -0.04 0.12 0.13 -0.00 17 1 0.11 0.02 0.01 -0.16 -0.07 0.01 0.03 0.04 -0.01 18 1 0.15 -0.02 -0.01 -0.30 -0.19 -0.10 -0.19 0.22 0.12 19 1 0.04 -0.02 -0.06 -0.16 -0.05 0.18 -0.09 0.04 -0.09 20 1 0.15 -0.38 -0.16 -0.29 -0.00 -0.01 -0.17 0.08 0.03 21 1 0.04 0.12 -0.24 -0.11 -0.01 0.05 -0.14 -0.04 0.05 22 1 -0.05 -0.07 0.13 -0.03 0.06 0.13 0.09 -0.00 -0.00 23 6 0.10 0.01 -0.05 0.07 0.02 -0.01 0.14 -0.01 0.01 24 6 0.02 -0.09 -0.07 0.01 -0.03 -0.02 0.04 -0.07 -0.08 25 1 -0.11 -0.04 -0.01 -0.08 0.00 0.05 -0.07 -0.03 -0.05 26 1 0.03 -0.11 -0.08 -0.03 -0.06 -0.02 -0.05 -0.04 -0.05 27 1 0.02 -0.22 -0.10 0.01 -0.12 -0.08 0.05 -0.17 -0.22 28 6 0.01 0.09 0.02 0.02 0.10 0.01 0.04 0.10 -0.01 29 1 0.02 0.21 0.09 0.02 0.16 0.07 0.06 0.28 -0.02 30 1 0.01 0.12 0.04 0.04 0.09 0.00 -0.06 0.06 -0.00 31 1 -0.13 -0.00 0.04 -0.06 0.07 -0.00 -0.07 0.05 -0.01 32 6 -0.05 0.02 -0.04 -0.02 0.01 -0.01 0.01 -0.03 0.07 33 1 -0.09 -0.07 0.17 -0.05 -0.04 0.13 -0.02 -0.12 0.26 34 1 -0.17 0.06 -0.12 -0.11 -0.00 -0.04 -0.10 0.00 -0.01 35 1 -0.17 0.06 -0.09 -0.09 0.03 -0.09 -0.10 0.01 0.00 36 1 0.04 0.33 0.16 0.08 0.08 0.14 -0.16 -0.00 -0.04 37 1 -0.07 0.10 -0.22 0.21 0.01 0.09 -0.21 0.04 0.00 25 26 27 A A A Frequencies -- 618.3501 760.3684 792.1890 Red. masses -- 2.3525 2.6031 2.8611 Frc consts -- 0.5300 0.8867 1.0579 IR Inten -- 0.3157 0.7222 0.1669 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.02 -0.06 -0.09 -0.06 0.07 0.04 0.05 2 6 -0.02 -0.02 -0.07 0.11 -0.09 0.12 0.13 -0.01 -0.01 3 6 0.01 -0.05 -0.03 0.00 0.09 -0.00 0.02 -0.05 -0.05 4 6 0.02 -0.03 -0.07 0.01 0.13 0.02 -0.04 -0.09 -0.06 5 6 0.06 0.09 -0.07 0.03 0.09 -0.07 -0.06 -0.10 0.11 6 6 -0.11 0.17 0.15 -0.04 -0.06 -0.05 -0.07 0.07 0.09 7 1 -0.11 0.08 0.20 0.03 -0.07 0.00 -0.07 0.06 0.09 8 6 0.00 -0.03 0.05 -0.00 -0.05 0.06 -0.04 0.09 -0.09 9 1 0.12 -0.38 0.28 0.03 -0.02 0.06 0.07 -0.06 0.04 10 1 0.04 -0.07 -0.19 0.01 0.00 0.03 0.00 0.15 -0.27 11 1 0.04 -0.00 -0.24 0.04 -0.09 0.15 0.04 0.07 -0.18 12 1 0.15 -0.00 -0.12 0.15 0.06 -0.09 -0.16 -0.13 0.10 13 8 0.02 -0.03 0.03 0.03 -0.03 0.02 -0.01 0.02 -0.02 14 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.00 15 1 -0.09 -0.01 0.00 -0.06 -0.00 0.00 0.08 0.03 -0.01 16 1 0.01 0.07 -0.05 0.04 0.08 -0.04 -0.01 -0.05 0.03 17 1 -0.06 -0.01 -0.00 -0.05 -0.01 -0.00 0.06 0.02 0.00 18 1 -0.07 -0.35 -0.19 -0.23 -0.26 -0.12 -0.12 0.11 0.03 19 1 -0.04 -0.01 0.30 0.12 0.06 0.49 0.01 -0.12 -0.22 20 1 -0.09 0.10 0.06 -0.16 0.01 -0.03 -0.13 0.14 0.06 21 1 0.05 -0.19 0.11 -0.08 0.03 -0.00 0.08 -0.25 0.16 22 1 0.05 -0.05 -0.09 0.16 -0.06 0.12 0.23 0.03 -0.00 23 6 0.06 -0.00 0.01 0.05 -0.01 0.01 0.10 -0.01 0.02 24 6 0.01 -0.03 -0.04 -0.03 0.05 0.07 -0.04 0.08 0.10 25 1 -0.05 -0.01 -0.04 -0.05 0.06 0.09 -0.13 0.11 0.12 26 1 -0.04 -0.00 -0.02 -0.05 0.06 0.08 -0.14 0.12 0.14 27 1 0.02 -0.10 -0.12 -0.03 0.04 0.05 -0.03 -0.01 -0.02 28 6 0.02 0.05 -0.00 -0.03 -0.09 0.00 -0.04 -0.12 0.01 29 1 0.03 0.13 -0.01 -0.03 -0.07 0.00 -0.03 0.02 -0.00 30 1 -0.02 0.02 -0.01 -0.05 -0.09 0.01 -0.13 -0.17 0.01 31 1 -0.02 0.04 -0.01 -0.05 -0.11 0.01 -0.12 -0.15 0.00 32 6 0.02 -0.03 0.06 -0.02 0.06 -0.14 -0.01 0.06 -0.13 33 1 0.01 -0.06 0.12 -0.04 0.01 -0.02 -0.03 0.00 0.01 34 1 -0.02 -0.02 0.04 -0.09 0.09 -0.20 -0.09 0.09 -0.19 35 1 -0.02 -0.01 0.03 -0.09 0.09 -0.20 -0.09 0.09 -0.19 36 1 -0.04 -0.07 -0.06 -0.08 0.15 0.04 0.05 -0.04 0.02 37 1 0.02 -0.03 0.04 -0.14 -0.03 -0.24 0.10 0.02 0.15 28 29 30 A A A Frequencies -- 832.7403 866.4051 899.5410 Red. masses -- 1.7971 1.9547 2.4480 Frc consts -- 0.7342 0.8645 1.1671 IR Inten -- 0.7636 2.9712 0.9208 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 -0.06 0.08 -0.06 -0.08 0.10 -0.01 0.15 2 6 0.03 0.07 -0.02 -0.01 -0.04 0.07 0.01 0.01 -0.14 3 6 -0.05 -0.05 0.08 -0.05 0.13 0.10 -0.05 -0.04 0.03 4 6 -0.05 -0.03 0.03 -0.00 -0.01 0.00 0.01 0.09 0.10 5 6 0.03 0.01 -0.07 -0.05 -0.08 -0.04 0.02 0.01 -0.13 6 6 0.03 0.01 -0.04 -0.03 0.03 0.07 -0.09 -0.09 0.03 7 1 -0.01 -0.08 -0.01 0.08 -0.10 0.20 -0.35 -0.20 -0.04 8 6 0.02 -0.06 0.08 -0.04 0.08 -0.05 -0.04 0.03 -0.08 9 1 0.02 -0.09 0.10 0.09 -0.18 0.14 0.00 0.09 -0.09 10 1 0.02 -0.07 0.08 0.01 0.10 -0.31 -0.01 0.15 -0.16 11 1 0.02 -0.06 0.05 0.05 0.06 -0.24 0.03 -0.02 0.03 12 1 0.07 0.07 -0.05 -0.04 -0.18 -0.08 0.07 -0.09 -0.17 13 8 0.00 -0.01 0.01 0.02 -0.02 0.02 0.01 -0.01 0.02 14 6 -0.01 -0.01 0.00 0.03 0.03 -0.00 0.01 0.01 0.00 15 1 -0.03 -0.01 0.00 0.02 0.02 -0.00 -0.04 -0.00 0.00 16 1 0.01 0.02 -0.02 0.04 0.04 -0.01 0.03 0.05 -0.03 17 1 -0.03 -0.01 -0.00 0.02 0.02 -0.00 -0.02 0.00 -0.00 18 1 0.23 0.07 0.05 0.09 -0.07 -0.03 0.19 -0.08 0.01 19 1 -0.20 0.06 -0.17 0.18 -0.10 -0.03 -0.10 0.15 0.20 20 1 0.18 -0.31 -0.08 0.09 -0.26 -0.12 0.19 -0.05 -0.00 21 1 -0.13 0.21 -0.21 -0.10 0.46 -0.22 -0.34 -0.07 -0.14 22 1 0.07 -0.14 -0.13 -0.01 -0.20 -0.01 -0.12 0.07 -0.10 23 6 0.06 -0.00 0.01 -0.03 -0.01 0.00 0.03 -0.00 -0.05 24 6 -0.00 0.03 0.04 0.00 -0.01 -0.02 -0.00 0.05 0.04 25 1 -0.06 0.05 0.05 0.04 -0.03 -0.03 -0.11 0.09 0.12 26 1 -0.07 0.05 0.06 0.04 -0.02 -0.03 -0.09 0.02 0.05 27 1 0.01 -0.02 -0.05 -0.00 0.03 0.03 0.01 -0.04 -0.06 28 6 -0.01 -0.06 0.01 0.00 0.04 0.00 -0.00 -0.03 -0.01 29 1 0.00 0.07 -0.01 -0.01 -0.06 0.02 0.01 0.04 0.01 30 1 -0.10 -0.10 0.01 0.07 0.05 -0.01 -0.02 0.01 0.01 31 1 -0.09 -0.09 -0.00 0.06 0.07 -0.00 -0.07 -0.09 0.01 32 6 0.01 0.02 -0.04 -0.01 0.00 -0.00 0.00 -0.02 0.04 33 1 -0.01 -0.03 0.04 -0.01 0.01 -0.02 0.01 0.00 0.02 34 1 -0.04 0.04 -0.08 0.00 -0.00 0.00 0.02 -0.01 0.04 35 1 -0.04 0.04 -0.08 0.00 -0.00 0.01 0.03 -0.03 0.07 36 1 -0.23 -0.27 -0.20 0.07 -0.17 -0.13 0.39 0.06 0.15 37 1 -0.03 0.10 0.44 0.17 -0.12 0.02 -0.02 0.06 -0.06 31 32 33 A A A Frequencies -- 919.4334 940.8696 942.5635 Red. masses -- 1.9660 1.7645 1.6799 Frc consts -- 0.9792 0.9203 0.8793 IR Inten -- 4.8657 0.7056 1.0920 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.11 0.02 0.01 0.01 -0.00 -0.02 -0.04 0.02 2 6 0.15 -0.03 0.02 0.01 0.00 0.00 -0.02 0.02 -0.02 3 6 0.02 -0.06 -0.02 0.01 -0.01 0.00 -0.01 0.00 0.01 4 6 -0.01 0.05 -0.00 -0.00 0.01 -0.01 -0.02 -0.02 0.02 5 6 0.03 -0.01 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.03 6 6 -0.05 -0.03 -0.03 -0.00 -0.01 0.00 0.01 -0.00 0.01 7 1 -0.12 -0.07 -0.03 -0.00 -0.00 0.00 -0.02 -0.02 0.01 8 6 -0.05 -0.03 0.00 -0.00 0.00 -0.01 0.02 0.02 -0.00 9 1 0.10 0.03 0.04 0.01 0.01 -0.01 -0.04 -0.02 -0.01 10 1 0.02 0.20 -0.17 0.00 0.02 -0.02 -0.01 -0.08 0.06 11 1 0.11 -0.14 0.21 0.01 -0.01 0.02 -0.05 0.06 -0.11 12 1 0.02 -0.05 -0.01 -0.00 -0.03 -0.01 0.01 0.04 -0.02 13 8 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 14 6 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 15 1 0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 16 1 -0.02 -0.04 0.01 -0.00 -0.01 0.00 0.03 0.04 -0.02 17 1 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 18 1 -0.18 -0.05 -0.03 -0.04 -0.02 -0.01 0.12 0.05 0.04 19 1 -0.01 0.05 0.19 0.01 0.00 0.04 -0.08 0.02 -0.10 20 1 -0.13 -0.06 -0.00 -0.04 -0.03 -0.01 0.12 0.04 0.02 21 1 -0.03 -0.15 0.03 -0.01 -0.01 -0.00 -0.04 0.00 -0.02 22 1 0.24 -0.13 -0.04 -0.01 -0.02 -0.01 0.04 0.10 0.02 23 6 -0.11 -0.02 0.04 0.00 0.15 0.03 -0.00 -0.02 0.13 24 6 -0.01 -0.06 -0.04 0.09 -0.01 -0.09 0.07 -0.08 -0.01 25 1 0.14 -0.11 -0.17 -0.18 0.09 0.16 0.01 -0.08 -0.25 26 1 0.07 0.00 -0.04 0.00 -0.20 -0.14 -0.18 0.20 0.16 27 1 -0.02 0.10 0.07 0.10 -0.29 -0.23 0.09 -0.12 -0.30 28 6 -0.01 0.08 0.01 -0.11 -0.09 0.02 0.03 0.02 0.07 29 1 -0.03 -0.13 -0.02 -0.15 -0.46 -0.01 0.05 0.14 -0.14 30 1 0.09 0.04 -0.03 0.07 -0.11 -0.03 -0.19 -0.33 -0.06 31 1 0.16 0.21 -0.03 0.16 0.05 0.01 0.08 0.28 -0.12 32 6 -0.06 0.00 -0.01 0.02 0.07 0.06 -0.07 0.06 -0.09 33 1 -0.01 0.14 -0.30 0.00 -0.17 0.02 -0.02 0.15 -0.40 34 1 0.11 -0.03 0.09 0.04 -0.27 0.32 0.12 -0.03 0.07 35 1 0.11 -0.06 0.09 -0.08 0.07 -0.39 0.09 -0.01 -0.10 36 1 -0.11 -0.15 -0.08 0.01 -0.03 -0.02 0.11 0.08 0.06 37 1 0.08 0.08 0.37 0.02 -0.00 0.03 -0.06 -0.01 -0.15 34 35 36 A A A Frequencies -- 968.2082 969.4445 1002.3827 Red. masses -- 2.0875 1.2201 1.9354 Frc consts -- 1.1529 0.6756 1.1458 IR Inten -- 4.4887 0.2708 4.3058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.00 0.00 -0.01 0.00 0.06 -0.06 -0.05 2 6 0.14 0.07 0.04 0.02 0.01 0.00 -0.07 0.10 0.05 3 6 0.07 -0.04 0.01 0.01 -0.01 0.01 0.07 -0.05 0.05 4 6 -0.14 -0.05 0.01 -0.02 -0.00 -0.00 -0.07 0.02 -0.06 5 6 -0.08 0.07 -0.07 -0.01 0.01 -0.01 0.09 0.05 0.05 6 6 -0.02 -0.00 -0.02 -0.00 -0.01 0.00 -0.01 -0.05 0.03 7 1 0.08 -0.09 0.09 0.02 -0.01 0.01 0.16 -0.02 0.10 8 6 -0.00 0.03 0.03 -0.00 0.01 -0.00 -0.07 -0.01 -0.05 9 1 0.01 -0.18 0.13 -0.00 -0.02 0.01 0.13 0.08 0.00 10 1 -0.00 -0.07 -0.06 -0.00 -0.01 -0.01 0.01 0.28 -0.30 11 1 -0.01 0.06 -0.20 -0.00 0.01 -0.03 0.14 -0.15 0.22 12 1 0.00 0.19 -0.01 -0.00 0.02 -0.00 0.10 -0.05 -0.00 13 8 0.03 -0.07 0.03 0.00 -0.01 0.00 -0.00 0.04 -0.03 14 6 0.05 0.03 -0.01 0.01 0.00 -0.00 -0.04 -0.04 0.00 15 1 -0.04 0.02 -0.00 -0.01 0.00 -0.00 -0.01 -0.02 0.01 16 1 0.11 0.16 -0.06 0.02 0.02 -0.01 -0.05 -0.06 0.02 17 1 -0.04 0.01 -0.01 -0.01 0.00 -0.00 -0.05 -0.05 0.02 18 1 0.08 0.14 0.06 -0.00 0.01 0.00 -0.14 -0.04 -0.08 19 1 -0.34 0.07 -0.24 -0.06 0.02 -0.02 -0.33 0.15 0.14 20 1 0.23 0.07 0.06 0.02 -0.01 0.00 0.05 -0.11 0.02 21 1 0.05 -0.08 0.04 0.03 0.00 0.00 0.32 0.14 0.04 22 1 0.19 0.23 0.11 0.02 0.01 0.00 -0.20 0.07 0.04 23 6 -0.04 0.03 -0.03 -0.01 0.00 -0.01 0.02 0.03 0.01 24 6 -0.04 0.02 -0.05 -0.02 -0.06 0.04 -0.01 -0.01 -0.02 25 1 0.06 -0.01 0.10 0.17 -0.14 -0.35 0.04 -0.02 -0.00 26 1 0.19 -0.19 -0.18 -0.09 0.29 0.19 0.06 -0.03 -0.04 27 1 -0.06 0.09 0.24 -0.01 0.17 -0.04 -0.01 0.01 0.05 28 6 -0.02 0.00 -0.00 0.01 -0.01 -0.08 0.04 -0.05 0.02 29 1 -0.04 -0.12 -0.01 -0.00 0.04 0.16 0.07 0.27 -0.04 30 1 0.04 0.02 -0.01 0.12 0.36 0.09 -0.19 -0.18 0.01 31 1 0.04 0.02 0.00 -0.17 -0.35 0.13 -0.14 -0.05 -0.04 32 6 -0.01 -0.03 0.03 -0.00 0.06 0.03 -0.01 0.01 0.00 33 1 -0.00 0.04 -0.00 -0.01 -0.13 -0.07 -0.00 0.02 -0.03 34 1 0.01 0.03 -0.00 0.05 -0.25 0.29 0.02 -0.01 0.03 35 1 0.03 -0.04 0.14 -0.04 0.04 -0.35 0.02 -0.00 -0.01 36 1 0.08 0.13 0.08 0.04 0.00 0.00 0.12 -0.09 -0.07 37 1 -0.16 0.02 -0.17 -0.05 0.01 -0.01 0.03 -0.05 -0.04 37 38 39 A A A Frequencies -- 1005.8050 1012.1182 1047.7569 Red. masses -- 2.0069 1.9243 1.4359 Frc consts -- 1.1962 1.1614 0.9287 IR Inten -- 14.3713 3.8108 0.6594 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.12 -0.02 0.03 0.02 0.00 -0.01 2 6 -0.00 -0.01 0.03 -0.06 -0.04 -0.00 -0.03 0.04 -0.01 3 6 -0.06 0.04 -0.05 -0.00 0.06 -0.02 -0.04 -0.03 -0.02 4 6 0.02 -0.04 0.09 0.00 -0.08 -0.01 0.04 -0.00 0.02 5 6 0.18 -0.04 -0.03 -0.05 0.09 -0.01 -0.03 0.01 -0.02 6 6 0.01 -0.02 -0.03 -0.08 0.07 -0.09 -0.01 -0.01 0.04 7 1 -0.08 -0.35 0.12 -0.12 0.14 -0.15 -0.03 0.08 -0.03 8 6 -0.04 0.04 0.03 -0.06 -0.10 0.06 0.01 -0.02 -0.03 9 1 0.10 -0.26 0.24 0.13 0.04 0.09 -0.03 0.13 -0.12 10 1 0.01 0.03 -0.25 0.02 0.23 -0.14 -0.00 0.03 0.06 11 1 0.09 0.01 -0.19 0.15 -0.25 0.41 -0.02 -0.02 0.11 12 1 0.20 0.16 0.05 0.00 0.30 0.09 -0.06 -0.07 -0.05 13 8 -0.02 0.10 -0.04 0.01 -0.04 0.02 -0.00 -0.02 0.01 14 6 -0.09 -0.07 0.02 0.03 0.02 -0.00 0.02 0.01 -0.00 15 1 -0.01 -0.06 0.01 -0.03 -0.00 -0.00 -0.01 0.00 0.00 16 1 -0.14 -0.19 0.05 0.06 0.10 -0.03 0.03 0.04 -0.02 17 1 -0.00 -0.05 0.02 -0.02 0.02 -0.02 -0.00 0.01 -0.01 18 1 0.10 0.24 0.20 0.15 0.07 0.03 0.16 -0.07 -0.02 19 1 -0.08 0.01 -0.18 0.02 -0.08 -0.25 -0.03 0.03 0.04 20 1 0.01 0.21 0.04 0.08 0.14 0.02 0.01 0.03 0.01 21 1 -0.11 -0.10 0.04 0.11 0.07 0.03 -0.06 -0.06 -0.01 22 1 0.13 0.19 0.11 -0.07 0.09 0.06 0.16 0.07 -0.00 23 6 -0.00 -0.01 0.01 0.01 -0.03 -0.00 -0.01 -0.00 0.06 24 6 -0.00 -0.01 -0.00 0.02 0.00 0.03 -0.06 -0.05 -0.04 25 1 0.04 -0.03 -0.04 -0.08 0.03 -0.01 0.25 -0.17 -0.18 26 1 0.02 0.01 0.00 -0.11 0.08 0.09 0.18 -0.01 -0.07 27 1 -0.01 0.04 0.03 0.04 -0.09 -0.14 -0.09 0.25 0.26 28 6 -0.02 0.02 -0.01 -0.02 0.02 -0.00 -0.01 0.01 0.05 29 1 -0.04 -0.12 0.02 -0.03 -0.10 0.03 -0.01 -0.05 -0.06 30 1 0.08 0.06 -0.01 0.08 0.06 -0.01 -0.03 -0.15 -0.04 31 1 0.07 0.04 0.02 0.08 0.05 0.01 0.11 0.19 -0.05 32 6 0.03 0.01 -0.01 0.01 0.00 -0.01 0.09 0.04 -0.04 33 1 -0.00 -0.07 0.12 -0.00 -0.03 0.06 0.01 -0.20 0.40 34 1 -0.07 0.01 -0.06 -0.03 0.02 -0.04 -0.20 0.01 -0.16 35 1 -0.07 0.04 -0.08 -0.03 0.02 -0.02 -0.22 0.15 -0.27 36 1 -0.09 0.08 0.05 -0.00 0.02 0.05 0.11 -0.07 -0.05 37 1 0.06 -0.06 -0.11 0.34 -0.13 -0.06 0.04 -0.01 0.01 40 41 42 A A A Frequencies -- 1052.9034 1074.7844 1077.7468 Red. masses -- 1.6483 1.5144 2.1472 Frc consts -- 1.0766 1.0307 1.4694 IR Inten -- 0.7615 2.0741 1.7072 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.02 0.00 -0.03 -0.05 -0.07 0.01 2 6 -0.01 -0.04 -0.03 0.00 0.09 0.03 0.13 0.01 -0.01 3 6 0.11 0.03 0.06 -0.07 -0.06 -0.02 -0.11 0.05 0.05 4 6 -0.11 0.02 -0.03 0.06 -0.00 -0.00 0.02 -0.11 -0.06 5 6 0.05 -0.00 0.00 -0.04 0.03 0.02 0.09 0.06 0.06 6 6 -0.01 -0.01 0.05 0.06 -0.04 0.03 -0.05 0.05 0.08 7 1 -0.14 -0.00 -0.03 0.45 0.06 0.16 -0.05 0.32 -0.08 8 6 0.03 0.01 -0.03 -0.04 0.01 -0.03 0.02 -0.05 -0.05 9 1 -0.08 0.09 -0.12 0.09 0.01 0.03 -0.06 0.26 -0.23 10 1 -0.01 -0.06 0.13 0.01 0.15 -0.20 -0.01 0.05 0.18 11 1 -0.06 0.05 -0.02 0.08 -0.06 0.06 -0.05 -0.06 0.26 12 1 0.06 -0.08 -0.04 -0.09 -0.14 -0.06 0.13 0.01 0.04 13 8 0.01 0.02 -0.01 0.00 -0.02 0.01 0.02 0.05 -0.03 14 6 -0.02 -0.02 0.00 0.01 0.00 -0.00 -0.05 -0.05 0.01 15 1 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.02 -0.03 0.01 16 1 -0.02 -0.03 0.01 0.04 0.05 -0.02 -0.07 -0.08 0.03 17 1 -0.03 -0.03 0.01 -0.02 -0.00 -0.00 -0.04 -0.05 0.02 18 1 -0.15 0.05 -0.02 0.24 -0.17 -0.08 0.32 -0.11 -0.08 19 1 -0.26 0.10 0.03 -0.05 0.05 0.08 -0.02 -0.09 -0.16 20 1 0.23 0.00 0.03 -0.02 -0.00 0.00 0.05 -0.13 -0.06 21 1 0.24 0.17 0.01 -0.11 -0.11 -0.01 -0.19 0.18 -0.12 22 1 0.05 -0.16 -0.09 0.03 0.27 0.11 0.26 -0.00 -0.03 23 6 -0.00 -0.05 0.01 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 24 6 0.02 -0.02 0.05 0.05 -0.01 0.04 -0.01 0.02 -0.02 25 1 -0.05 0.00 -0.09 -0.10 0.04 -0.03 -0.01 0.02 0.07 26 1 -0.15 0.15 0.15 -0.16 0.11 0.13 0.06 -0.08 -0.07 27 1 0.04 -0.07 -0.17 0.07 -0.12 -0.21 -0.02 0.03 0.08 28 6 -0.07 0.06 -0.01 -0.04 0.03 -0.03 -0.01 0.00 -0.02 29 1 -0.11 -0.38 0.02 -0.07 -0.24 0.04 -0.02 -0.06 0.02 30 1 0.23 0.15 -0.03 0.17 0.17 -0.01 0.04 0.08 0.01 31 1 0.23 0.14 0.04 0.11 0.02 0.05 -0.01 -0.06 0.03 32 6 0.04 -0.03 -0.04 0.01 -0.04 -0.02 -0.04 -0.00 0.01 33 1 0.00 -0.04 0.21 0.00 0.04 0.04 -0.01 0.07 -0.15 34 1 -0.11 0.13 -0.23 -0.03 0.10 -0.14 0.07 -0.02 0.08 35 1 -0.08 0.03 0.07 0.01 -0.02 0.14 0.07 -0.04 0.04 36 1 0.09 -0.04 -0.01 -0.14 0.05 0.00 0.20 0.03 0.03 37 1 -0.05 0.01 0.00 -0.17 0.08 0.04 -0.21 0.02 -0.13 43 44 45 A A A Frequencies -- 1108.8313 1136.8882 1150.8755 Red. masses -- 1.4170 2.3015 2.4020 Frc consts -- 1.0265 1.7527 1.8745 IR Inten -- 3.4282 25.6249 64.7491 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 0.08 -0.06 -0.09 0.02 0.04 -0.08 2 6 -0.00 0.03 -0.01 -0.01 0.14 0.10 -0.06 -0.01 0.11 3 6 -0.04 -0.01 -0.00 -0.04 -0.07 -0.01 0.01 -0.00 -0.08 4 6 0.06 -0.03 -0.04 0.05 0.01 0.02 0.01 -0.01 0.08 5 6 -0.02 0.11 0.04 0.07 -0.06 0.01 -0.09 0.03 -0.10 6 6 -0.03 -0.10 -0.02 -0.12 0.04 -0.02 -0.03 -0.03 0.10 7 1 -0.06 -0.21 0.04 -0.32 0.01 -0.11 -0.19 -0.08 0.04 8 6 0.00 0.04 0.00 0.07 -0.00 0.02 0.03 -0.01 -0.06 9 1 -0.02 -0.11 0.06 -0.14 0.01 -0.08 -0.09 0.17 -0.20 10 1 -0.01 -0.07 -0.05 -0.00 -0.20 0.27 -0.00 -0.02 0.15 11 1 -0.02 0.08 -0.18 -0.13 0.10 -0.07 -0.08 0.03 0.04 12 1 0.02 0.45 0.21 0.12 0.00 0.03 -0.26 0.02 -0.09 13 8 0.01 -0.00 -0.00 -0.09 -0.05 0.01 0.12 0.08 0.00 14 6 -0.00 -0.01 0.01 0.03 0.10 -0.03 -0.03 -0.13 0.05 15 1 -0.06 -0.03 0.01 0.13 0.05 -0.04 -0.22 -0.11 0.05 16 1 0.04 0.07 -0.02 -0.09 -0.16 0.04 0.14 0.23 -0.10 17 1 -0.03 0.00 -0.02 0.16 0.10 -0.01 -0.18 -0.08 -0.03 18 1 -0.12 0.04 0.01 -0.07 0.03 0.05 0.02 0.12 0.13 19 1 0.18 -0.10 -0.07 -0.10 0.09 0.12 -0.08 0.04 -0.07 20 1 -0.32 -0.18 -0.07 -0.22 -0.10 -0.01 -0.11 0.17 0.03 21 1 0.19 0.11 0.02 0.05 -0.05 0.03 0.18 -0.10 0.11 22 1 -0.05 -0.21 -0.12 0.05 0.23 0.14 0.18 -0.02 0.09 23 6 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.01 0.04 24 6 0.00 -0.01 0.01 0.03 -0.01 0.01 0.03 0.03 -0.02 25 1 0.01 -0.01 -0.04 -0.05 0.02 -0.01 -0.08 0.07 0.12 26 1 -0.02 0.04 0.03 -0.06 0.03 0.04 -0.01 -0.10 -0.06 27 1 0.00 -0.01 -0.03 0.04 -0.07 -0.10 0.03 -0.14 -0.05 28 6 -0.01 0.01 0.01 -0.03 -0.00 -0.04 0.02 -0.01 -0.05 29 1 -0.01 -0.07 -0.03 -0.04 -0.07 0.07 0.02 0.08 0.09 30 1 0.01 -0.02 -0.01 0.08 0.13 0.01 0.03 0.15 0.04 31 1 0.04 0.06 -0.01 0.00 -0.09 0.05 -0.08 -0.16 0.04 32 6 0.02 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 -0.00 -0.01 33 1 0.01 0.00 0.08 -0.00 0.09 -0.02 -0.01 0.07 -0.09 34 1 -0.03 0.03 -0.05 0.01 0.09 -0.09 0.03 0.02 -0.01 35 1 -0.03 0.01 0.01 0.03 -0.04 0.15 0.03 -0.02 0.05 36 1 0.30 -0.13 -0.05 0.24 -0.20 -0.16 0.09 -0.22 -0.19 37 1 -0.32 0.17 0.10 0.20 -0.12 -0.07 0.17 -0.05 0.11 46 47 48 A A A Frequencies -- 1162.0449 1189.5236 1209.6987 Red. masses -- 3.1742 1.2992 1.7180 Frc consts -- 2.5254 1.0831 1.4812 IR Inten -- 107.0809 1.6169 26.9473 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.00 0.01 0.01 0.00 0.04 0.02 0.01 2 6 0.04 0.11 -0.03 -0.01 -0.02 0.01 -0.05 -0.04 -0.00 3 6 0.01 -0.07 0.07 -0.01 0.01 -0.01 -0.02 -0.00 -0.00 4 6 -0.01 0.06 -0.05 0.01 -0.00 -0.00 0.01 0.03 -0.06 5 6 -0.12 -0.07 0.03 -0.00 0.01 0.02 -0.05 0.02 0.11 6 6 -0.07 0.07 -0.11 -0.01 -0.02 -0.01 -0.04 -0.06 -0.07 7 1 -0.10 0.16 -0.19 -0.01 -0.03 -0.01 -0.05 -0.03 -0.10 8 6 0.02 0.00 0.08 0.01 0.01 0.00 0.02 0.04 0.04 9 1 -0.02 -0.17 0.15 -0.02 -0.02 0.01 -0.04 -0.16 0.10 10 1 0.01 -0.13 0.04 -0.00 -0.03 0.01 -0.00 -0.13 0.01 11 1 -0.03 0.05 -0.10 -0.01 0.02 -0.04 -0.03 0.10 -0.17 12 1 -0.05 -0.09 0.02 0.05 -0.01 0.01 0.05 -0.08 0.06 13 8 0.18 0.13 -0.01 -0.02 0.01 0.06 0.04 -0.00 -0.02 14 6 -0.11 -0.15 0.01 0.02 -0.03 -0.13 -0.04 0.01 0.03 15 1 0.04 0.05 0.04 0.34 0.56 0.02 0.02 -0.12 -0.02 16 1 -0.06 -0.02 0.07 -0.01 0.10 0.24 -0.10 -0.17 -0.02 17 1 -0.11 -0.17 0.08 -0.37 -0.44 0.32 0.18 0.12 -0.06 18 1 -0.15 -0.13 -0.12 0.09 -0.04 -0.02 0.34 -0.30 -0.22 19 1 0.23 -0.07 0.08 -0.06 0.03 0.02 -0.23 0.14 0.17 20 1 -0.03 -0.24 -0.02 0.03 0.05 0.01 0.30 0.14 0.05 21 1 -0.22 -0.07 -0.08 0.04 0.01 0.01 0.08 0.07 -0.00 22 1 -0.24 0.25 0.06 0.06 -0.01 0.00 0.26 0.08 0.04 23 6 0.01 0.04 -0.04 -0.01 -0.02 0.01 -0.04 -0.09 0.05 24 6 -0.01 -0.05 0.03 0.00 0.01 -0.01 0.01 0.05 -0.03 25 1 0.06 -0.08 -0.17 -0.02 0.02 0.04 -0.08 0.08 0.16 26 1 -0.05 0.15 0.11 0.01 -0.04 -0.03 0.02 -0.15 -0.10 27 1 0.00 0.11 -0.04 0.00 -0.03 0.01 0.01 -0.12 0.02 28 6 -0.04 -0.00 0.03 0.01 0.00 -0.01 0.03 0.02 -0.02 29 1 -0.04 -0.10 -0.04 0.01 0.03 0.01 0.03 0.10 0.04 30 1 0.00 -0.09 -0.03 0.00 0.03 0.01 0.02 0.10 0.02 31 1 0.07 0.10 -0.02 -0.01 -0.02 0.00 -0.03 -0.05 0.01 32 6 0.02 -0.03 0.01 -0.00 0.01 -0.00 0.00 0.04 -0.01 33 1 0.01 -0.00 0.10 -0.00 -0.01 -0.01 -0.01 -0.07 -0.02 34 1 -0.03 0.05 -0.08 -0.00 -0.01 0.01 -0.03 -0.06 0.05 35 1 -0.02 -0.00 0.08 -0.00 0.01 -0.03 -0.02 0.04 -0.14 36 1 -0.01 0.09 0.06 0.02 -0.03 -0.01 -0.00 -0.03 -0.01 37 1 0.17 -0.11 -0.16 -0.01 0.02 0.03 0.02 0.03 0.06 49 50 51 A A A Frequencies -- 1231.8443 1235.6016 1253.9618 Red. masses -- 1.7576 1.8453 1.8560 Frc consts -- 1.5714 1.6599 1.7195 IR Inten -- 15.2150 15.1781 2.1941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.04 -0.03 -0.02 0.04 0.01 0.05 -0.03 2 6 -0.03 0.02 -0.02 -0.02 0.03 -0.04 -0.01 -0.06 0.03 3 6 0.02 -0.02 0.01 0.01 -0.02 0.05 0.01 0.02 -0.02 4 6 -0.02 0.01 0.02 -0.01 0.02 -0.04 -0.05 0.01 -0.04 5 6 -0.05 -0.00 -0.07 0.04 -0.03 0.05 -0.01 0.07 0.06 6 6 0.05 0.04 0.00 0.04 0.01 -0.04 0.00 -0.07 0.05 7 1 0.11 0.08 0.00 -0.14 -0.02 -0.11 -0.19 -0.30 0.10 8 6 -0.04 -0.02 -0.00 -0.02 0.01 0.02 0.02 0.01 -0.03 9 1 0.09 0.03 0.03 0.05 -0.07 0.09 -0.05 0.05 -0.08 10 1 -0.01 0.11 -0.08 -0.01 0.02 -0.06 0.00 -0.02 0.03 11 1 0.07 -0.08 0.10 0.05 -0.02 -0.01 -0.03 0.03 -0.03 12 1 0.10 0.10 -0.02 -0.07 -0.02 0.04 0.13 0.17 0.11 13 8 0.07 -0.03 0.03 -0.08 0.03 -0.02 0.01 -0.02 -0.01 14 6 -0.09 0.04 -0.03 0.09 -0.04 0.02 -0.02 0.02 -0.01 15 1 0.32 0.07 -0.05 -0.30 -0.05 0.05 0.07 0.02 -0.02 16 1 -0.28 -0.39 0.12 0.28 0.40 -0.11 -0.06 -0.08 0.04 17 1 0.29 0.05 0.07 -0.29 -0.06 -0.06 0.07 0.02 0.01 18 1 -0.16 0.10 0.07 -0.10 -0.03 -0.06 0.27 -0.19 -0.16 19 1 0.17 -0.08 -0.07 0.18 -0.08 0.02 0.15 -0.09 -0.07 20 1 -0.06 -0.05 -0.00 0.07 -0.10 0.00 0.26 0.17 0.05 21 1 -0.01 -0.03 -0.00 -0.17 -0.01 -0.07 -0.27 -0.14 -0.04 22 1 0.22 -0.16 -0.11 0.27 0.01 -0.07 -0.12 0.03 0.08 23 6 -0.05 0.04 0.12 -0.05 0.04 0.14 0.03 0.18 0.02 24 6 0.03 0.00 -0.03 0.03 -0.00 -0.04 -0.01 -0.06 0.01 25 1 -0.02 0.01 0.02 -0.01 0.01 0.02 0.09 -0.10 -0.19 26 1 0.02 -0.09 -0.06 0.03 -0.10 -0.08 0.03 0.11 0.06 27 1 0.03 -0.10 -0.06 0.03 -0.08 -0.04 0.00 0.12 -0.05 28 6 0.02 -0.01 -0.05 0.02 -0.02 -0.06 -0.01 -0.04 -0.01 29 1 0.02 0.07 0.11 0.01 0.08 0.13 -0.01 -0.02 0.04 30 1 0.00 0.16 0.05 0.01 0.19 0.05 -0.06 -0.03 0.01 31 1 -0.10 -0.18 0.04 -0.09 -0.20 0.06 -0.07 -0.11 0.02 32 6 0.01 -0.02 -0.04 0.01 -0.03 -0.05 -0.01 -0.07 -0.02 33 1 0.00 0.06 0.08 0.00 0.06 0.07 0.00 0.12 0.04 34 1 -0.05 0.09 -0.15 -0.05 0.10 -0.16 0.03 0.13 -0.13 35 1 -0.05 0.02 0.07 -0.05 0.02 0.08 0.03 -0.05 0.24 36 1 0.22 -0.03 0.02 0.08 0.03 0.05 -0.17 -0.02 -0.05 37 1 -0.10 0.03 -0.04 0.13 -0.09 -0.13 0.21 -0.07 0.07 52 53 54 A A A Frequencies -- 1262.5282 1274.1036 1304.0197 Red. masses -- 1.6190 2.3522 1.2961 Frc consts -- 1.5205 2.2497 1.2986 IR Inten -- 2.6418 11.3831 0.2850 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.04 -0.04 0.01 -0.00 0.03 0.01 -0.01 2 6 -0.01 -0.03 -0.01 -0.07 0.04 -0.04 -0.06 -0.01 0.07 3 6 -0.05 0.04 -0.06 0.01 -0.03 0.04 0.04 -0.00 -0.03 4 6 0.04 -0.02 0.04 0.00 0.03 -0.03 -0.05 0.02 0.01 5 6 -0.01 -0.03 0.00 -0.02 0.02 0.00 0.02 -0.02 -0.01 6 6 0.00 0.01 -0.06 0.06 -0.02 0.02 -0.05 0.01 -0.03 7 1 0.05 0.22 -0.17 -0.16 -0.20 0.03 0.27 0.27 -0.03 8 6 -0.02 0.02 0.04 -0.01 -0.00 -0.02 0.00 0.00 0.02 9 1 0.04 -0.11 0.13 0.03 0.04 -0.02 0.00 -0.04 0.04 10 1 -0.01 -0.03 -0.05 -0.00 0.05 -0.04 -0.00 -0.02 0.01 11 1 0.03 0.01 -0.05 0.03 -0.03 0.02 -0.01 0.01 -0.00 12 1 -0.14 -0.26 -0.10 -0.05 0.16 0.07 0.29 -0.06 -0.04 13 8 0.00 0.01 0.00 0.01 -0.02 0.01 -0.01 0.02 -0.02 14 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.01 15 1 -0.03 -0.03 0.01 0.06 0.02 -0.01 -0.06 -0.01 0.01 16 1 0.02 0.00 -0.03 -0.04 -0.04 0.03 0.05 0.07 -0.02 17 1 -0.02 0.00 -0.01 0.05 0.00 0.02 -0.04 -0.00 -0.03 18 1 0.19 -0.03 0.03 -0.12 -0.01 -0.03 0.02 -0.00 -0.01 19 1 -0.38 0.21 0.11 0.16 -0.06 0.01 0.25 -0.14 -0.10 20 1 -0.13 0.09 -0.02 0.01 -0.10 0.00 0.23 0.18 0.06 21 1 0.32 0.15 0.07 -0.03 0.01 -0.03 -0.29 -0.24 -0.02 22 1 -0.00 -0.29 -0.14 0.02 0.15 0.01 -0.11 -0.10 0.04 23 6 0.10 0.12 0.04 0.24 -0.10 0.08 0.05 -0.02 0.01 24 6 -0.04 -0.03 -0.01 -0.08 0.03 -0.04 -0.01 0.00 -0.01 25 1 0.14 -0.10 -0.10 0.15 -0.04 0.14 0.02 -0.01 0.03 26 1 0.11 0.05 -0.01 0.19 -0.06 -0.12 0.03 0.00 -0.01 27 1 -0.03 0.09 0.04 -0.10 0.12 0.27 -0.01 0.04 0.05 28 6 -0.03 -0.02 -0.02 -0.09 0.03 -0.03 -0.01 0.01 -0.00 29 1 -0.05 -0.14 0.04 -0.11 -0.25 0.06 -0.02 -0.07 -0.01 30 1 0.02 0.00 -0.01 0.25 0.11 -0.05 0.04 0.00 -0.01 31 1 -0.00 -0.09 0.05 0.22 0.02 0.10 0.03 0.00 0.02 32 6 -0.04 -0.05 -0.01 -0.09 0.03 -0.00 -0.02 0.01 -0.01 33 1 -0.01 0.16 -0.07 -0.03 0.09 -0.32 -0.02 0.01 -0.02 34 1 0.09 0.11 -0.07 0.16 0.01 0.11 0.05 -0.01 0.03 35 1 0.06 -0.06 0.17 0.16 -0.08 -0.06 0.05 -0.02 0.00 36 1 0.11 0.01 0.04 -0.06 0.01 0.00 0.36 -0.20 -0.12 37 1 -0.12 0.06 -0.00 0.23 -0.12 -0.09 -0.34 0.19 0.15 55 56 57 A A A Frequencies -- 1318.3837 1350.9876 1361.3298 Red. masses -- 1.6576 1.3659 1.2584 Frc consts -- 1.6975 1.4688 1.3740 IR Inten -- 1.6166 1.7347 0.8719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 0.00 0.01 0.00 -0.01 -0.04 0.03 0.06 2 6 -0.00 0.04 0.08 -0.04 -0.06 0.00 -0.03 0.04 0.02 3 6 0.02 0.00 -0.02 -0.08 -0.05 0.04 0.01 0.02 0.01 4 6 -0.03 0.01 0.00 0.06 0.02 -0.04 0.04 -0.01 -0.03 5 6 -0.01 0.01 0.03 0.00 -0.01 -0.03 -0.02 -0.05 -0.01 6 6 0.13 0.01 -0.01 0.01 0.01 0.01 -0.06 -0.02 -0.03 7 1 -0.40 -0.02 -0.27 -0.03 0.05 -0.04 0.47 -0.04 0.27 8 6 -0.06 0.02 0.01 -0.01 -0.00 0.00 0.02 -0.01 -0.02 9 1 0.14 -0.07 0.14 0.03 0.01 0.01 -0.04 0.01 -0.05 10 1 -0.03 0.06 -0.09 -0.00 0.03 0.00 -0.00 -0.03 0.08 11 1 0.13 -0.07 0.02 0.01 -0.01 -0.01 -0.05 0.01 0.05 12 1 -0.12 -0.04 0.01 -0.15 0.09 0.03 0.09 0.26 0.13 13 8 -0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 14 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 0.02 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 16 1 -0.01 -0.02 0.01 -0.00 0.00 0.01 0.01 0.01 -0.02 17 1 0.02 0.00 0.01 0.00 -0.01 0.01 -0.02 0.00 -0.01 18 1 0.21 -0.13 -0.08 -0.39 0.15 0.06 -0.10 0.01 -0.01 19 1 0.01 -0.01 0.00 0.09 -0.00 0.07 -0.23 0.13 0.08 20 1 -0.04 0.03 -0.00 0.47 0.11 0.08 0.03 0.02 0.01 21 1 -0.07 -0.09 0.01 0.19 0.18 0.01 -0.20 -0.06 -0.05 22 1 0.27 -0.16 -0.04 0.46 0.31 0.14 0.34 -0.28 -0.16 23 6 -0.01 -0.01 -0.12 0.02 0.06 -0.06 0.01 0.01 -0.05 24 6 0.01 -0.01 0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 25 1 -0.07 0.03 -0.01 0.02 -0.02 -0.06 -0.03 0.00 -0.02 26 1 -0.07 0.07 0.07 0.01 0.04 0.03 -0.00 0.03 0.02 27 1 0.01 0.04 -0.03 -0.00 0.03 -0.04 0.00 0.06 -0.02 28 6 -0.00 -0.00 0.03 0.01 -0.01 0.02 -0.01 -0.01 0.01 29 1 0.01 0.02 -0.08 0.00 -0.04 -0.06 -0.00 0.04 -0.01 30 1 -0.01 -0.08 -0.02 -0.03 -0.07 -0.01 0.01 -0.02 -0.00 31 1 0.02 0.10 -0.04 -0.05 0.00 -0.02 0.03 0.04 -0.02 32 6 -0.01 0.01 0.02 -0.02 -0.00 -0.00 -0.01 0.00 0.00 33 1 -0.01 -0.04 0.05 -0.02 -0.04 0.06 -0.01 -0.01 0.03 34 1 0.04 -0.07 0.10 0.06 -0.04 0.06 0.04 -0.03 0.05 35 1 0.03 -0.01 0.02 0.08 -0.04 0.10 0.04 -0.02 0.05 36 1 0.47 -0.23 -0.14 0.05 -0.04 -0.03 0.10 0.01 0.04 37 1 0.14 -0.12 -0.12 -0.18 0.10 0.07 0.38 -0.18 -0.09 58 59 60 A A A Frequencies -- 1366.5492 1388.3317 1392.8378 Red. masses -- 1.2708 1.5275 1.3693 Frc consts -- 1.3982 1.7346 1.5652 IR Inten -- 2.0044 0.3800 3.1191 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.02 -0.05 -0.01 -0.05 0.05 -0.00 2 6 -0.02 0.01 -0.02 0.02 0.03 0.03 0.01 -0.10 -0.04 3 6 -0.02 -0.05 -0.02 -0.03 -0.02 -0.03 0.04 0.03 0.02 4 6 -0.07 0.05 0.06 0.00 0.05 -0.02 -0.01 0.01 0.00 5 6 -0.03 -0.02 0.01 -0.01 -0.12 0.00 -0.03 -0.10 -0.02 6 6 -0.01 0.03 -0.01 0.03 0.13 -0.02 0.02 0.01 0.02 7 1 0.08 -0.18 0.17 -0.12 -0.40 0.24 0.10 0.13 -0.02 8 6 0.01 -0.02 -0.02 -0.00 -0.05 -0.02 -0.01 -0.01 0.01 9 1 -0.00 0.03 -0.04 0.06 0.11 -0.06 -0.00 0.07 -0.03 10 1 0.00 0.02 0.07 0.00 0.10 0.09 0.02 0.08 -0.09 11 1 -0.03 -0.01 0.07 -0.02 -0.05 0.09 -0.01 0.00 -0.06 12 1 0.47 -0.12 -0.05 -0.23 0.37 0.23 0.20 0.37 0.19 13 8 -0.01 0.01 -0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 14 6 0.01 -0.01 0.01 0.01 -0.00 0.00 0.01 -0.01 0.00 15 1 -0.02 0.03 0.01 -0.03 -0.01 0.00 -0.01 0.01 0.01 16 1 0.05 0.09 -0.01 0.01 0.00 0.01 0.03 0.02 -0.02 17 1 0.00 0.02 -0.04 -0.03 -0.02 0.01 -0.03 0.01 -0.02 18 1 0.28 -0.11 -0.03 0.14 -0.20 -0.14 0.18 -0.08 -0.05 19 1 0.33 -0.16 -0.06 -0.09 0.10 0.10 -0.19 0.11 0.11 20 1 -0.15 -0.05 -0.01 0.21 0.19 0.06 -0.29 -0.17 -0.06 21 1 0.46 0.15 0.10 0.06 0.01 -0.00 0.06 0.07 0.01 22 1 0.34 0.01 -0.05 -0.24 -0.23 -0.07 -0.08 0.52 0.25 23 6 0.01 0.01 -0.04 -0.01 -0.02 0.02 -0.00 0.02 0.02 24 6 -0.01 0.00 0.02 0.00 0.01 -0.00 -0.01 -0.00 -0.00 25 1 0.03 -0.01 -0.04 0.01 0.00 0.01 0.02 -0.01 -0.01 26 1 0.02 0.00 0.01 -0.00 -0.02 -0.01 0.00 -0.00 -0.01 27 1 -0.00 -0.04 -0.05 0.00 -0.04 0.00 -0.01 -0.01 0.01 28 6 -0.00 -0.00 0.01 0.01 0.02 -0.00 0.01 -0.00 -0.00 29 1 -0.00 -0.00 -0.04 -0.00 -0.07 0.00 0.00 0.00 0.00 30 1 0.01 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 31 1 -0.01 0.02 -0.01 -0.03 -0.03 0.02 -0.02 -0.02 0.00 32 6 -0.01 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.00 33 1 -0.00 0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.04 0.00 34 1 0.02 -0.01 0.03 -0.02 0.00 -0.01 0.00 0.02 -0.02 35 1 0.02 -0.01 0.02 -0.01 0.01 -0.02 -0.03 0.01 -0.01 36 1 -0.07 0.08 0.07 0.05 0.07 0.04 0.27 -0.18 -0.12 37 1 0.02 -0.02 -0.03 -0.28 0.11 0.06 0.00 0.02 0.05 61 62 63 A A A Frequencies -- 1404.5962 1417.4800 1428.8159 Red. masses -- 1.3796 1.3325 1.2477 Frc consts -- 1.6036 1.5774 1.5007 IR Inten -- 5.8947 3.0890 7.0571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 -0.07 0.04 0.02 0.02 -0.01 -0.00 2 6 0.07 0.04 0.02 0.07 -0.03 -0.01 -0.01 -0.01 -0.01 3 6 -0.08 -0.03 -0.02 -0.05 -0.01 0.00 0.01 0.01 0.00 4 6 0.06 -0.00 -0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 5 6 -0.07 -0.02 -0.01 -0.01 0.04 0.02 -0.02 0.01 0.02 6 6 0.04 -0.04 0.05 -0.02 0.03 -0.06 0.01 0.03 -0.01 7 1 -0.11 0.19 -0.18 0.16 -0.28 0.23 -0.07 -0.13 0.05 8 6 -0.01 -0.01 0.03 0.00 0.02 -0.05 0.00 -0.02 0.01 9 1 -0.01 0.11 -0.04 0.07 -0.19 0.09 -0.01 0.08 -0.05 10 1 0.03 0.10 -0.16 -0.07 -0.19 0.23 0.03 0.08 -0.04 11 1 -0.02 0.03 -0.17 0.10 -0.09 0.27 -0.05 0.02 -0.06 12 1 0.61 0.09 0.02 -0.02 -0.26 -0.12 0.10 -0.10 -0.03 13 8 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 1 0.03 0.06 0.01 0.01 0.01 0.00 0.01 0.01 0.00 16 1 0.06 0.09 -0.04 0.01 0.02 -0.00 0.01 0.01 -0.01 17 1 0.02 0.05 -0.06 0.02 0.01 -0.00 0.00 0.01 -0.01 18 1 -0.19 0.05 0.04 -0.12 0.04 0.04 -0.03 0.02 0.02 19 1 -0.06 0.05 0.01 0.04 -0.02 -0.05 -0.07 0.03 0.01 20 1 0.33 0.16 0.05 0.17 0.01 -0.00 -0.07 -0.03 -0.01 21 1 0.16 0.06 0.04 0.16 0.06 0.06 -0.02 -0.00 -0.01 22 1 -0.30 -0.20 -0.06 -0.34 0.16 0.10 0.03 0.02 0.00 23 6 -0.01 -0.02 0.02 -0.01 -0.01 0.03 0.00 0.01 0.02 24 6 0.00 0.00 -0.01 0.00 -0.00 -0.02 0.04 -0.06 -0.08 25 1 -0.00 0.01 0.03 0.01 0.00 0.05 -0.24 0.07 0.35 26 1 -0.03 -0.00 0.00 -0.04 0.02 0.01 -0.25 0.35 0.16 27 1 -0.00 -0.03 0.03 -0.01 -0.02 0.07 -0.01 0.25 0.37 28 6 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.04 -0.00 29 1 -0.00 -0.01 0.05 -0.00 -0.01 0.06 0.01 0.18 -0.00 30 1 -0.02 0.00 0.00 -0.03 -0.00 -0.00 0.10 0.15 0.07 31 1 0.02 -0.01 0.01 0.01 -0.03 0.02 0.11 0.12 -0.07 32 6 0.01 0.00 -0.00 0.00 0.00 -0.02 -0.01 0.02 -0.05 33 1 0.00 -0.02 -0.01 -0.01 0.00 0.05 -0.05 -0.06 0.23 34 1 -0.04 0.00 -0.02 0.00 -0.02 0.00 0.11 -0.16 0.14 35 1 -0.01 0.01 -0.02 -0.01 0.02 0.02 0.08 -0.00 0.22 36 1 -0.01 0.03 0.00 0.39 -0.16 -0.10 -0.04 0.03 0.02 37 1 0.19 -0.11 -0.02 0.19 -0.08 -0.01 -0.12 0.06 0.02 64 65 66 A A A Frequencies -- 1429.5575 1432.5849 1441.5553 Red. masses -- 1.2522 1.3873 1.2975 Frc consts -- 1.5077 1.6775 1.5887 IR Inten -- 5.8492 13.6637 16.3363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 -0.02 -0.01 0.03 -0.02 -0.03 2 6 0.02 -0.00 0.00 -0.04 -0.02 0.01 -0.02 0.01 -0.00 3 6 -0.03 -0.02 -0.01 0.03 0.04 0.02 0.01 0.00 0.00 4 6 -0.02 0.02 0.00 0.07 -0.05 -0.01 0.01 0.01 0.00 5 6 0.03 -0.02 -0.02 -0.08 0.02 0.04 -0.03 -0.04 -0.02 6 6 -0.01 -0.02 0.01 0.04 0.06 -0.02 0.02 -0.03 0.06 7 1 0.07 0.13 -0.04 -0.19 -0.33 0.11 -0.11 0.18 -0.14 8 6 -0.00 0.02 -0.01 -0.00 -0.02 -0.01 -0.03 0.08 -0.09 9 1 0.01 -0.05 0.03 0.07 0.02 0.00 0.17 -0.36 0.23 10 1 -0.02 -0.06 0.03 -0.01 0.06 0.08 -0.15 -0.31 0.34 11 1 0.03 -0.01 0.03 -0.01 -0.03 0.05 0.23 -0.13 0.40 12 1 -0.15 0.13 0.05 0.37 -0.25 -0.09 0.20 0.21 0.09 13 8 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 15 1 -0.02 -0.01 -0.00 0.05 0.04 0.01 0.03 0.04 0.01 16 1 -0.01 -0.02 0.02 0.04 0.06 -0.06 0.03 0.04 -0.03 17 1 -0.01 -0.02 0.02 0.01 0.04 -0.05 0.01 0.02 -0.03 18 1 0.06 -0.03 -0.03 -0.21 0.08 0.06 -0.02 -0.05 -0.02 19 1 0.11 -0.04 0.01 -0.27 0.12 0.01 -0.09 0.06 -0.01 20 1 0.11 0.08 0.04 -0.07 -0.07 -0.03 -0.07 0.01 0.01 21 1 0.13 0.06 0.01 -0.25 -0.10 -0.03 -0.04 0.01 -0.03 22 1 -0.03 -0.02 -0.00 0.13 0.06 0.04 0.04 -0.01 -0.02 23 6 -0.00 0.02 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 24 6 0.01 -0.02 -0.01 -0.01 0.01 0.03 0.01 -0.01 -0.01 25 1 -0.05 0.01 0.06 0.03 -0.01 -0.11 -0.04 0.01 0.06 26 1 -0.04 0.08 0.04 0.08 -0.09 -0.04 -0.04 0.06 0.03 27 1 -0.00 0.06 0.05 0.01 -0.01 -0.12 -0.00 0.04 0.05 28 6 -0.04 -0.09 0.01 -0.01 -0.03 0.01 0.00 0.01 -0.00 29 1 0.03 0.41 -0.06 0.01 0.10 -0.07 -0.00 -0.03 -0.00 30 1 0.25 0.32 0.14 0.09 0.08 0.04 -0.02 -0.02 -0.01 31 1 0.23 0.29 -0.17 0.03 0.08 -0.06 -0.02 -0.02 0.01 32 6 0.01 -0.03 0.07 0.01 -0.03 0.05 -0.00 0.01 -0.01 33 1 0.06 0.14 -0.27 0.05 0.10 -0.21 -0.01 -0.03 0.03 34 1 -0.11 0.22 -0.19 -0.07 0.17 -0.14 0.00 -0.04 0.03 35 1 -0.13 0.01 -0.28 -0.08 -0.00 -0.22 0.02 -0.00 0.05 36 1 0.04 -0.00 -0.00 0.02 -0.02 -0.01 -0.20 0.14 0.06 37 1 0.03 -0.02 0.01 -0.22 0.11 0.03 -0.08 0.03 0.09 67 68 69 A A A Frequencies -- 1460.6143 1502.9729 1511.3560 Red. masses -- 1.2224 1.1363 1.0690 Frc consts -- 1.5365 1.5123 1.4387 IR Inten -- 5.8261 2.1593 0.7911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.02 -0.02 -0.03 2 6 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.02 -0.03 0.01 4 6 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.01 5 6 -0.00 -0.00 0.00 0.03 -0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.01 7 1 -0.03 -0.00 -0.01 0.02 0.00 0.01 -0.00 -0.02 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.01 9 1 0.01 -0.01 0.01 -0.01 0.05 -0.02 -0.04 0.03 -0.03 10 1 -0.01 -0.02 0.01 -0.00 -0.04 -0.03 0.01 -0.03 -0.06 11 1 0.02 -0.01 0.02 0.05 -0.02 -0.04 0.02 -0.01 -0.01 12 1 0.02 0.00 0.00 -0.12 0.01 0.02 -0.00 -0.04 -0.02 13 8 0.00 0.00 -0.00 -0.02 -0.01 0.01 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 -0.08 -0.04 0.03 -0.00 -0.00 -0.00 15 1 0.00 0.00 0.00 0.64 0.07 0.00 -0.02 -0.00 -0.00 16 1 0.00 -0.00 -0.01 0.21 0.45 -0.45 -0.00 0.01 0.02 17 1 -0.00 0.00 -0.00 0.27 0.08 -0.05 0.02 -0.00 0.01 18 1 0.00 -0.01 -0.00 0.06 0.03 0.00 -0.03 -0.03 -0.01 19 1 -0.03 0.01 -0.01 0.02 -0.02 0.06 -0.01 -0.00 -0.05 20 1 -0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.17 0.21 0.14 21 1 -0.02 -0.02 0.01 -0.01 0.01 -0.01 -0.06 0.19 -0.23 22 1 -0.11 -0.00 0.01 -0.00 -0.00 -0.00 0.01 0.03 0.01 23 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 24 6 -0.03 0.04 0.05 -0.00 -0.00 0.00 -0.02 -0.02 0.01 25 1 0.18 -0.05 -0.24 -0.00 0.00 -0.00 -0.03 0.00 0.19 26 1 0.19 -0.24 -0.12 0.00 -0.00 -0.00 0.30 0.16 -0.00 27 1 0.00 -0.18 -0.26 0.00 0.00 -0.00 0.01 0.11 -0.25 28 6 -0.04 -0.07 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.02 29 1 0.01 0.32 -0.04 0.00 -0.00 -0.00 -0.02 -0.13 0.26 30 1 0.21 0.25 0.10 0.00 0.00 0.00 -0.32 0.14 0.14 31 1 0.20 0.21 -0.12 -0.00 0.00 -0.00 0.02 0.17 -0.15 32 6 -0.02 0.03 -0.07 -0.00 -0.00 -0.00 -0.00 0.01 0.01 33 1 -0.08 -0.14 0.31 -0.00 0.00 0.00 -0.01 -0.14 -0.05 34 1 0.14 -0.22 0.20 0.00 0.00 0.00 -0.07 0.03 -0.04 35 1 0.15 -0.01 0.30 0.00 -0.00 -0.00 0.11 -0.04 0.01 36 1 -0.01 0.02 0.00 0.01 -0.00 0.00 0.20 0.28 0.09 37 1 -0.03 0.01 0.03 -0.01 0.00 -0.00 0.07 -0.07 0.33 70 71 72 A A A Frequencies -- 1515.2276 1517.2234 1518.5312 Red. masses -- 1.0670 1.0668 1.0467 Frc consts -- 1.4433 1.4469 1.4221 IR Inten -- 0.1503 1.9670 2.4506 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 0.00 -0.01 -0.01 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 3 6 0.01 -0.02 0.01 -0.01 0.02 -0.01 -0.00 0.01 -0.00 4 6 -0.00 -0.01 -0.01 -0.02 -0.02 -0.04 -0.01 -0.01 -0.01 5 6 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 7 1 0.00 -0.02 0.01 0.01 -0.03 0.03 0.00 -0.00 0.01 8 6 -0.01 0.00 0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 9 1 -0.02 0.11 -0.05 0.15 0.26 -0.04 0.03 0.07 -0.02 10 1 -0.01 -0.12 -0.05 -0.06 -0.24 0.06 -0.02 -0.08 0.01 11 1 0.13 -0.05 -0.07 0.33 -0.14 -0.19 0.10 -0.04 -0.05 12 1 -0.00 -0.03 -0.02 0.01 0.01 -0.00 -0.00 0.01 0.00 13 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 15 1 -0.04 0.02 0.01 -0.12 0.11 0.03 -0.06 0.06 0.02 16 1 -0.01 0.01 0.05 -0.02 0.02 0.14 -0.00 0.04 0.10 17 1 0.03 0.01 -0.01 0.08 0.06 -0.07 0.08 0.03 -0.03 18 1 0.01 0.04 0.02 0.21 0.35 0.10 0.07 0.10 0.03 19 1 0.00 -0.01 0.04 0.07 -0.06 0.40 0.02 -0.02 0.12 20 1 -0.10 0.17 0.11 0.11 -0.17 -0.11 0.01 -0.05 -0.03 21 1 -0.06 0.14 -0.18 0.03 -0.16 0.17 0.01 -0.04 0.04 22 1 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.01 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.02 0.01 0.00 25 1 0.09 -0.02 -0.12 -0.05 0.01 0.07 -0.06 0.02 -0.24 26 1 -0.23 -0.10 0.01 0.13 0.05 -0.01 -0.27 -0.21 -0.01 27 1 -0.01 -0.15 0.20 0.01 0.08 -0.11 -0.01 -0.02 0.22 28 6 -0.01 0.01 0.02 -0.00 0.00 -0.01 0.02 -0.01 -0.01 29 1 0.01 0.04 -0.26 -0.00 0.04 0.06 -0.01 -0.12 0.16 30 1 0.24 -0.07 -0.08 -0.00 -0.04 -0.02 -0.24 0.13 0.13 31 1 -0.11 -0.11 0.07 0.07 -0.02 0.04 -0.02 0.15 -0.14 32 6 0.00 -0.02 -0.01 0.01 0.01 -0.00 -0.04 -0.00 0.01 33 1 0.01 0.28 0.11 0.02 -0.05 -0.12 -0.06 -0.12 0.23 34 1 0.16 -0.03 0.08 -0.17 -0.11 -0.00 0.32 0.32 -0.07 35 1 -0.20 0.07 -0.05 -0.05 0.04 0.12 0.32 -0.18 -0.29 36 1 0.19 0.34 0.11 0.04 0.08 0.03 -0.02 0.01 0.01 37 1 0.09 -0.08 0.39 0.00 -0.01 0.08 -0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 1519.4347 1522.9040 1528.1781 Red. masses -- 1.0697 1.0497 1.0852 Frc consts -- 1.4551 1.4344 1.4932 IR Inten -- 2.5303 0.1681 1.3735 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.04 2 6 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.02 0.00 -0.00 3 6 0.01 -0.01 0.00 -0.01 0.02 -0.00 -0.02 0.05 -0.01 4 6 0.01 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.01 0.01 5 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 7 1 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.03 8 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.00 0.00 9 1 -0.03 -0.04 0.00 0.00 -0.01 0.00 -0.19 -0.17 -0.01 10 1 0.01 0.04 -0.02 -0.00 -0.00 0.01 0.05 0.09 -0.13 11 1 -0.05 0.02 0.03 -0.00 0.00 0.01 -0.18 0.07 0.16 12 1 -0.04 0.01 0.00 -0.00 0.01 0.00 -0.04 0.02 0.01 13 8 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.03 -0.05 -0.04 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 15 1 -0.25 0.22 0.06 -0.01 0.01 0.00 0.00 -0.04 -0.01 16 1 0.03 0.40 0.53 -0.00 0.00 0.01 0.02 0.10 0.06 17 1 0.58 0.11 -0.04 0.01 0.00 -0.00 0.11 -0.02 0.06 18 1 -0.05 -0.09 -0.03 0.02 0.04 0.01 -0.05 -0.11 -0.04 19 1 -0.06 0.03 -0.10 0.00 -0.00 0.04 -0.03 0.03 -0.12 20 1 -0.04 0.07 0.04 0.09 -0.12 -0.07 0.19 -0.35 -0.23 21 1 -0.02 0.06 -0.07 -0.01 -0.12 0.11 0.08 -0.29 0.34 22 1 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.05 -0.00 -0.01 23 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 0.00 -0.01 24 6 -0.00 -0.00 -0.00 -0.03 0.01 -0.02 0.01 0.00 0.00 25 1 0.01 -0.00 0.03 0.36 -0.10 0.28 -0.03 0.01 -0.08 26 1 0.04 0.03 0.00 0.07 0.28 0.07 -0.08 -0.07 -0.00 27 1 0.00 0.00 -0.03 -0.02 -0.33 -0.03 -0.00 0.01 0.07 28 6 -0.00 0.00 0.00 0.03 -0.01 0.02 0.00 -0.00 -0.01 29 1 0.00 0.02 -0.04 0.00 -0.25 -0.20 -0.01 -0.01 0.10 30 1 0.05 -0.01 -0.02 -0.09 0.25 0.17 -0.08 0.00 0.02 31 1 -0.01 -0.02 0.02 -0.35 0.17 -0.27 0.06 0.03 -0.01 32 6 0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.01 0.00 0.00 33 1 0.00 0.01 -0.01 0.01 0.20 0.08 0.01 -0.01 -0.08 34 1 -0.02 -0.03 0.01 0.13 -0.02 0.06 -0.09 -0.05 -0.00 35 1 -0.03 0.02 0.02 -0.14 0.05 -0.05 -0.04 0.02 0.06 36 1 -0.05 -0.10 -0.03 -0.05 -0.04 -0.01 0.17 0.32 0.11 37 1 -0.02 0.02 -0.11 0.02 -0.01 -0.06 0.04 -0.06 0.36 76 77 78 A A A Frequencies -- 1534.8423 1539.1038 1539.5911 Red. masses -- 1.0668 1.0516 1.0504 Frc consts -- 1.4806 1.4677 1.4670 IR Inten -- 9.6870 11.4011 2.0029 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 -0.00 0.01 0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 4 6 0.02 0.02 0.04 0.00 0.00 0.01 0.00 0.01 0.00 5 6 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 -0.01 0.01 0.00 -0.02 -0.02 -0.00 0.00 0.01 0.00 7 1 0.02 -0.02 0.04 0.02 0.03 -0.01 -0.01 -0.00 0.00 8 6 -0.02 0.02 0.03 -0.02 -0.02 -0.01 0.00 0.01 0.01 9 1 -0.07 0.30 -0.16 0.44 0.15 0.13 -0.10 0.01 -0.05 10 1 -0.04 -0.41 -0.17 -0.05 0.19 0.37 0.00 -0.10 -0.09 11 1 0.42 -0.18 -0.12 -0.00 0.02 -0.29 0.06 -0.03 0.05 12 1 0.00 -0.00 0.00 0.03 -0.01 -0.01 -0.01 0.01 0.01 13 8 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 14 6 0.00 0.01 -0.00 -0.01 0.03 -0.02 0.00 -0.01 0.00 15 1 0.00 -0.10 -0.03 0.02 -0.37 -0.11 -0.00 0.09 0.03 16 1 0.00 0.01 -0.01 0.03 0.15 0.06 -0.01 -0.04 -0.02 17 1 -0.01 -0.06 0.09 0.12 -0.21 0.34 -0.03 0.05 -0.08 18 1 -0.20 -0.37 -0.12 -0.04 -0.08 -0.02 -0.03 -0.05 -0.02 19 1 -0.08 0.07 -0.41 -0.02 0.01 -0.09 -0.00 0.01 -0.05 20 1 0.02 -0.08 -0.05 -0.00 -0.02 -0.01 0.06 -0.03 -0.02 21 1 0.03 -0.05 0.08 0.00 -0.01 0.01 0.03 -0.03 0.05 22 1 0.04 0.00 0.00 0.01 0.02 0.00 0.01 0.00 0.00 23 6 -0.00 0.01 0.00 0.01 -0.00 -0.01 -0.00 -0.03 -0.01 24 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.02 25 1 0.01 -0.01 0.02 0.04 -0.01 -0.03 -0.20 0.06 0.00 26 1 0.00 0.02 0.01 -0.06 -0.02 0.00 0.18 -0.04 -0.04 27 1 0.00 -0.01 -0.00 -0.01 -0.05 0.05 0.01 0.23 -0.16 28 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.02 29 1 0.00 -0.01 -0.06 -0.01 0.00 0.19 -0.01 0.02 0.25 30 1 0.04 0.01 -0.00 -0.14 -0.01 0.02 -0.17 -0.04 0.00 31 1 -0.05 -0.01 -0.01 0.12 0.05 0.00 0.18 0.03 0.03 32 6 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.04 -0.02 33 1 -0.01 -0.10 -0.03 0.02 0.13 0.01 0.02 0.51 0.23 34 1 -0.05 0.03 -0.04 0.02 -0.07 0.05 0.36 -0.04 0.17 35 1 0.08 -0.03 0.01 -0.13 0.06 0.02 -0.34 0.12 -0.15 36 1 -0.03 -0.05 -0.02 -0.01 0.03 0.01 -0.07 -0.05 -0.02 37 1 -0.02 0.02 -0.06 0.02 -0.01 0.03 -0.04 0.03 -0.07 79 80 81 A A A Frequencies -- 1541.4807 1543.4613 1551.8553 Red. masses -- 1.0594 1.0663 1.0557 Frc consts -- 1.4831 1.4967 1.4980 IR Inten -- 6.2654 0.4348 14.0936 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 -0.01 -0.01 2 6 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.01 0.00 4 6 0.00 0.01 0.01 0.00 0.01 0.02 0.00 -0.00 -0.00 5 6 0.01 0.01 0.00 0.02 0.01 -0.00 0.00 -0.00 0.00 6 6 -0.01 -0.00 -0.00 -0.02 -0.02 -0.00 0.00 0.00 0.00 7 1 0.01 0.01 0.00 0.03 0.04 -0.02 -0.01 -0.00 -0.00 8 6 -0.01 -0.01 -0.00 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 9 1 0.13 0.07 0.02 0.33 0.09 0.11 0.00 -0.01 0.00 10 1 -0.01 0.04 0.10 -0.03 0.20 0.28 0.00 0.01 0.00 11 1 0.02 0.00 -0.11 -0.06 0.05 -0.22 -0.01 0.01 0.00 12 1 -0.07 -0.01 0.00 -0.08 -0.00 -0.00 -0.01 0.00 0.00 13 8 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.00 0.00 14 6 0.01 -0.03 0.02 0.00 -0.02 0.01 -0.00 -0.00 0.00 15 1 -0.00 0.39 0.12 0.01 0.27 0.08 0.00 0.02 0.00 16 1 -0.03 -0.14 -0.06 -0.02 -0.09 -0.04 0.00 0.00 0.00 17 1 -0.11 0.22 -0.36 -0.07 0.16 -0.25 0.01 0.01 -0.01 18 1 -0.07 -0.13 -0.04 -0.07 -0.17 -0.05 -0.00 -0.00 -0.00 19 1 -0.02 0.02 -0.15 -0.01 0.02 -0.19 -0.01 0.01 -0.00 20 1 -0.02 0.02 0.02 0.05 -0.11 -0.07 0.02 -0.05 -0.03 21 1 -0.03 0.02 -0.03 0.05 -0.07 0.11 -0.02 -0.05 0.04 22 1 0.05 0.01 -0.00 -0.05 0.01 0.01 0.03 -0.00 -0.00 23 6 0.02 0.01 -0.02 -0.01 -0.01 0.02 -0.04 0.01 -0.02 24 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.00 -0.02 25 1 0.20 -0.06 -0.08 -0.18 0.05 0.05 0.32 -0.10 0.28 26 1 -0.24 -0.03 0.04 0.18 0.01 -0.03 0.08 0.29 0.08 27 1 -0.02 -0.24 0.21 0.02 0.21 -0.16 -0.01 -0.30 -0.08 28 6 0.00 -0.01 -0.02 0.00 0.01 0.02 -0.02 0.01 -0.02 29 1 -0.02 0.01 0.29 0.02 -0.03 -0.26 0.00 0.26 0.18 30 1 -0.22 0.01 0.05 0.18 0.01 -0.03 0.07 -0.26 -0.17 31 1 0.18 0.09 -0.02 -0.18 -0.07 -0.00 0.32 -0.16 0.26 32 6 0.02 0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.01 0.01 33 1 0.03 0.03 -0.14 -0.03 -0.04 0.10 -0.03 -0.07 0.16 34 1 -0.17 -0.15 0.02 0.13 0.12 -0.03 0.20 0.22 -0.06 35 1 -0.13 0.07 0.15 0.12 -0.06 -0.11 0.18 -0.11 -0.21 36 1 -0.01 -0.01 -0.00 0.06 0.11 0.04 0.02 0.06 0.02 37 1 -0.02 0.01 -0.02 0.07 -0.05 0.13 -0.02 0.00 0.06 82 83 84 A A A Frequencies -- 2945.3217 2991.2274 3000.0252 Red. masses -- 1.0821 1.0404 1.0808 Frc consts -- 5.5307 5.4844 5.7314 IR Inten -- 36.3198 71.4649 7.8985 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 -0.01 0.01 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.07 3 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 4 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.00 0.03 -0.07 -0.00 0.00 -0.01 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 0.04 -0.04 -0.06 0.00 -0.00 -0.01 -0.02 0.03 0.05 8 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 9 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.03 -0.03 -0.06 10 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.00 11 1 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.01 0.02 0.00 12 1 0.02 -0.42 0.89 0.01 -0.04 0.08 -0.00 0.00 -0.01 13 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 0.04 -0.04 0.00 -0.00 0.00 15 1 -0.01 0.01 -0.07 0.05 -0.20 0.79 -0.00 0.00 -0.00 16 1 0.02 -0.01 0.01 -0.23 0.09 -0.05 0.00 -0.00 0.00 17 1 -0.01 0.05 0.04 0.08 -0.39 -0.30 -0.00 0.01 0.00 18 1 -0.01 0.02 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.01 19 1 0.02 0.03 0.00 0.02 0.05 -0.00 -0.01 -0.02 0.00 20 1 0.00 0.01 -0.03 -0.00 0.00 -0.01 -0.01 0.09 -0.17 21 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.01 -0.00 0.00 22 1 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.06 -0.40 0.86 23 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 25 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 26 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.04 27 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -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 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 30 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.04 31 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 32 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.00 0.00 34 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 0.02 35 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.03 0.00 36 1 0.00 0.02 -0.03 -0.00 0.01 -0.01 -0.01 0.07 -0.16 37 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 85 86 87 A A A Frequencies -- 3023.6269 3029.1594 3037.4513 Red. masses -- 1.0738 1.0717 1.0547 Frc consts -- 5.7838 5.7937 5.7330 IR Inten -- 6.8692 25.9349 8.3779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.04 -0.00 -0.00 -0.00 0.01 0.00 0.03 2 6 -0.00 0.00 -0.01 -0.00 0.01 -0.02 0.00 -0.00 0.01 3 6 0.01 -0.02 0.02 -0.01 0.04 -0.04 0.00 -0.01 0.01 4 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 0.00 5 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.02 0.03 0.04 -0.02 0.02 0.03 -0.01 0.01 0.02 7 1 0.26 -0.32 -0.50 0.19 -0.22 -0.36 0.14 -0.16 -0.26 8 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 1 -0.02 0.02 0.04 -0.01 0.00 0.01 -0.01 0.01 0.02 10 1 -0.01 -0.00 -0.00 -0.02 0.00 -0.00 -0.02 0.00 -0.00 11 1 0.01 0.02 0.00 0.02 0.04 0.01 0.02 0.04 0.01 12 1 0.00 0.02 -0.04 0.00 0.01 -0.02 0.00 0.02 -0.04 13 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 15 1 0.00 -0.01 0.02 -0.00 0.01 -0.02 0.02 -0.05 0.16 16 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.00 17 1 -0.01 0.02 0.02 0.01 -0.02 -0.02 -0.05 0.21 0.15 18 1 0.00 -0.00 0.01 -0.01 0.04 -0.10 -0.00 0.03 -0.05 19 1 -0.03 -0.05 -0.00 0.03 0.07 0.00 -0.07 -0.14 0.00 20 1 -0.02 0.17 -0.33 0.05 -0.36 0.70 -0.01 0.06 -0.11 21 1 -0.04 0.06 0.08 0.11 -0.15 -0.19 -0.01 0.01 0.02 22 1 0.01 -0.03 0.07 0.01 -0.08 0.17 -0.00 0.03 -0.07 23 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 24 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.03 25 1 -0.01 -0.02 0.00 0.01 0.02 -0.00 0.09 0.25 -0.02 26 1 -0.01 0.01 -0.02 -0.00 0.01 -0.01 0.09 -0.15 0.37 27 1 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.35 -0.00 -0.04 28 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 29 1 -0.01 0.00 -0.00 0.02 -0.00 0.00 0.24 -0.03 0.02 30 1 0.00 -0.00 0.01 -0.01 0.02 -0.04 -0.06 0.11 -0.22 31 1 0.01 -0.02 -0.02 -0.01 0.01 0.01 -0.06 0.11 0.14 32 6 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.01 33 1 -0.01 0.00 0.00 -0.07 0.00 -0.01 0.14 -0.01 0.01 34 1 0.02 -0.03 -0.04 0.02 -0.04 -0.04 -0.05 0.08 0.10 35 1 -0.01 -0.01 0.00 0.05 0.11 -0.01 -0.05 -0.12 0.01 36 1 0.03 -0.24 0.54 -0.00 -0.00 0.00 -0.02 0.15 -0.33 37 1 0.11 0.22 -0.00 0.01 0.03 0.00 -0.07 -0.14 0.00 88 89 90 A A A Frequencies -- 3037.7652 3038.9305 3041.6841 Red. masses -- 1.0631 1.0753 1.0426 Frc consts -- 5.7799 5.8508 5.6832 IR Inten -- 6.5888 51.4567 72.6661 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 0.02 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 3 6 0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.01 0.00 4 6 0.01 0.01 0.01 0.01 0.01 0.02 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.01 0.01 0.01 7 1 0.09 -0.10 -0.16 -0.15 0.18 0.28 0.08 -0.09 -0.15 8 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 9 1 -0.01 0.01 0.02 -0.00 0.00 0.00 -0.01 0.01 0.01 10 1 -0.01 -0.00 -0.00 0.04 -0.00 0.00 -0.01 0.00 -0.00 11 1 0.01 0.02 0.00 -0.03 -0.06 -0.01 0.01 0.03 0.01 12 1 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 0.01 -0.02 13 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 -0.02 -0.04 0.00 -0.02 -0.05 -0.00 0.00 0.01 15 1 0.03 -0.08 0.27 0.03 -0.09 0.32 -0.01 0.02 -0.06 16 1 0.03 -0.02 -0.01 0.04 -0.02 -0.01 -0.01 0.00 0.00 17 1 -0.08 0.35 0.25 -0.10 0.40 0.28 0.02 -0.07 -0.05 18 1 -0.01 0.07 -0.15 -0.01 0.09 -0.19 0.00 -0.02 0.05 19 1 -0.12 -0.22 0.00 -0.11 -0.21 0.00 0.00 0.01 -0.00 20 1 0.00 0.00 -0.01 0.01 -0.06 0.12 -0.01 0.07 -0.13 21 1 -0.03 0.04 0.05 0.00 -0.01 -0.01 -0.04 0.06 0.07 22 1 -0.00 0.02 -0.05 0.00 -0.03 0.06 -0.01 0.04 -0.09 23 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 24 6 -0.01 0.01 0.02 0.00 -0.00 -0.00 -0.01 0.01 0.02 25 1 -0.07 -0.20 0.02 0.00 0.01 -0.00 -0.09 -0.24 0.02 26 1 -0.07 0.11 -0.28 0.00 -0.01 0.02 -0.08 0.13 -0.32 27 1 0.27 0.00 0.03 -0.02 -0.00 -0.00 0.31 0.00 0.04 28 6 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.02 -0.02 0.01 29 1 -0.28 0.04 -0.02 0.19 -0.02 0.01 0.35 -0.05 0.02 30 1 0.07 -0.15 0.29 -0.05 0.10 -0.19 -0.08 0.17 -0.33 31 1 0.07 -0.12 -0.16 -0.04 0.08 0.10 -0.09 0.17 0.21 32 6 -0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 -0.01 0.02 33 1 0.07 -0.01 0.01 -0.20 0.02 -0.02 -0.28 0.02 -0.03 34 1 -0.03 0.05 0.06 0.07 -0.12 -0.15 0.07 -0.12 -0.14 35 1 -0.02 -0.05 0.00 0.07 0.16 -0.01 0.09 0.19 -0.01 36 1 -0.02 0.13 -0.29 0.02 -0.15 0.34 -0.01 0.11 -0.24 37 1 -0.04 -0.08 0.00 0.05 0.10 -0.00 -0.08 -0.15 -0.00 91 92 93 A A A Frequencies -- 3048.2142 3049.8695 3054.6699 Red. masses -- 1.0639 1.0403 1.0431 Frc consts -- 5.8244 5.7012 5.7346 IR Inten -- 52.3630 34.6609 16.6675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 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 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.01 4 6 -0.02 -0.02 -0.05 -0.00 -0.01 -0.00 0.01 0.01 0.02 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 0.01 -0.01 -0.01 -0.03 0.04 0.06 -0.02 0.03 0.05 8 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.04 0.03 9 1 0.09 -0.10 -0.19 -0.01 0.01 0.02 0.19 -0.21 -0.41 10 1 -0.14 0.02 -0.02 0.03 -0.00 0.00 -0.37 0.05 -0.05 11 1 0.11 0.22 0.04 -0.02 -0.05 -0.01 0.29 0.60 0.11 12 1 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 -0.01 0.01 13 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 0.00 -0.02 -0.03 0.00 -0.00 -0.01 -0.00 0.01 0.01 15 1 0.02 -0.06 0.19 0.00 -0.01 0.03 -0.01 0.01 -0.05 16 1 0.04 -0.02 -0.00 0.01 -0.00 -0.00 -0.02 0.01 -0.00 17 1 -0.07 0.30 0.21 -0.01 0.05 0.03 0.02 -0.09 -0.07 18 1 0.04 -0.25 0.56 0.00 -0.01 0.02 -0.01 0.09 -0.19 19 1 0.24 0.47 -0.01 0.04 0.08 -0.00 -0.11 -0.22 0.00 20 1 -0.00 0.01 -0.01 0.01 -0.06 0.12 0.00 -0.01 0.02 21 1 0.04 -0.07 -0.08 0.02 -0.02 -0.03 -0.02 0.04 0.04 22 1 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.04 23 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 25 1 0.00 0.01 -0.00 -0.05 -0.15 0.01 -0.01 -0.02 0.00 26 1 -0.00 0.00 -0.00 -0.06 0.09 -0.24 -0.00 0.00 -0.01 27 1 0.01 -0.00 0.00 0.20 -0.00 0.02 0.01 0.00 0.00 28 6 0.00 0.00 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 29 1 -0.02 0.00 -0.00 0.22 -0.03 0.02 0.02 -0.00 0.00 30 1 0.01 -0.01 0.02 -0.06 0.13 -0.24 -0.00 0.01 -0.01 31 1 0.00 -0.01 -0.01 -0.05 0.10 0.13 -0.01 0.01 0.02 32 6 0.00 -0.00 0.00 -0.02 0.02 -0.03 -0.00 0.00 -0.00 33 1 -0.05 0.00 -0.01 0.52 -0.04 0.06 0.04 -0.00 0.01 34 1 0.01 -0.02 -0.03 -0.15 0.24 0.30 -0.01 0.02 0.02 35 1 0.02 0.04 -0.00 -0.18 -0.38 0.03 -0.02 -0.03 0.00 36 1 0.00 -0.00 0.00 0.01 -0.08 0.17 0.01 -0.03 0.08 37 1 0.00 0.00 0.00 0.03 0.05 -0.00 -0.02 -0.03 -0.00 94 95 96 A A A Frequencies -- 3083.3709 3086.7185 3092.8279 Red. masses -- 1.1009 1.0962 1.0973 Frc consts -- 6.1668 6.1535 6.1844 IR Inten -- 45.4305 30.4414 44.1926 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.07 0.02 0.01 0.02 -0.01 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 3 6 0.01 -0.02 -0.01 0.01 -0.01 -0.02 0.03 -0.03 -0.07 4 6 -0.02 -0.07 0.05 0.00 0.00 -0.00 0.00 0.02 -0.02 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 1 -0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 8 6 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 9 1 -0.03 0.02 0.05 0.03 -0.03 -0.06 0.01 -0.01 -0.03 10 1 -0.02 0.00 -0.00 -0.03 0.01 -0.00 0.02 -0.00 0.00 11 1 0.04 0.08 0.01 -0.00 0.00 -0.00 -0.03 -0.06 -0.01 12 1 0.00 0.03 -0.06 0.00 0.00 -0.00 -0.00 -0.01 0.02 13 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 15 1 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 0.04 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 17 1 -0.02 0.07 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 -0.06 0.23 -0.57 0.00 -0.01 0.03 0.02 -0.11 0.25 19 1 0.32 0.61 0.01 -0.01 -0.01 -0.00 -0.04 -0.09 -0.00 20 1 -0.00 0.02 -0.05 0.01 -0.03 0.06 0.02 -0.14 0.24 21 1 -0.13 0.18 0.21 -0.10 0.14 0.16 -0.33 0.48 0.54 22 1 0.00 0.00 0.00 -0.00 0.02 -0.05 0.00 -0.04 0.08 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 0.02 -0.00 25 1 -0.02 -0.05 0.00 -0.02 -0.07 0.00 -0.06 -0.18 0.01 26 1 0.01 -0.02 0.04 0.00 -0.00 0.01 0.01 -0.01 0.04 27 1 -0.03 0.00 -0.00 -0.05 0.00 -0.01 -0.19 0.01 -0.02 28 6 -0.00 0.00 -0.00 -0.02 0.01 0.01 0.00 0.00 -0.00 29 1 0.01 -0.00 -0.00 0.15 -0.02 0.01 -0.02 0.00 -0.00 30 1 0.00 -0.01 0.02 -0.02 0.04 -0.07 0.01 -0.02 0.03 31 1 0.00 -0.00 -0.00 0.04 -0.10 -0.12 -0.01 0.01 0.02 32 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 -0.01 0.00 33 1 -0.00 0.00 -0.00 -0.07 0.00 -0.01 0.17 -0.02 0.02 34 1 0.01 -0.01 -0.01 -0.02 0.04 0.05 0.01 -0.03 -0.04 35 1 0.00 0.00 0.00 0.01 0.01 -0.00 0.05 0.11 -0.01 36 1 -0.00 0.00 -0.01 -0.03 0.11 -0.29 0.01 -0.03 0.08 37 1 -0.02 -0.04 -0.00 0.40 0.77 0.03 -0.10 -0.19 -0.01 97 98 99 A A A Frequencies -- 3097.6182 3102.8743 3107.4176 Red. masses -- 1.1021 1.1011 1.1002 Frc consts -- 6.2304 6.2462 6.2591 IR Inten -- 0.4978 42.3346 84.7537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 1 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 -0.00 -0.01 10 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 11 1 -0.01 -0.01 -0.00 -0.02 -0.03 -0.00 -0.00 -0.00 -0.00 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 13 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 -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 -0.00 0.00 -0.00 0.01 -0.00 0.00 17 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 0.00 -0.01 0.02 0.00 -0.02 0.04 -0.00 0.01 -0.03 19 1 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.03 0.01 -0.04 0.08 -0.01 0.03 -0.05 21 1 -0.04 0.06 0.06 -0.05 0.08 0.08 0.05 -0.07 -0.08 22 1 0.00 -0.00 0.00 0.00 -0.02 0.04 0.00 0.00 -0.01 23 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.05 0.02 -0.04 -0.04 0.01 -0.03 -0.03 0.01 -0.02 25 1 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 -0.03 -0.07 0.00 26 1 0.10 -0.17 0.44 0.07 -0.13 0.33 0.06 -0.10 0.26 27 1 0.53 0.00 0.05 0.40 0.00 0.04 0.30 0.00 0.03 28 6 0.05 -0.02 0.03 -0.04 0.02 -0.03 -0.03 0.01 -0.03 29 1 -0.51 0.06 -0.03 0.42 -0.05 0.02 0.31 -0.03 0.01 30 1 -0.09 0.20 -0.40 0.07 -0.17 0.33 0.06 -0.14 0.26 31 1 0.01 -0.00 0.01 -0.00 -0.00 -0.01 -0.03 0.04 0.05 32 6 -0.00 0.00 0.00 0.05 0.01 -0.01 -0.07 -0.01 0.02 33 1 0.01 0.00 0.00 -0.41 0.04 -0.05 0.58 -0.05 0.08 34 1 0.00 -0.01 -0.01 -0.09 0.16 0.20 0.10 -0.19 -0.25 35 1 -0.00 -0.00 0.00 -0.11 -0.27 0.02 0.14 0.35 -0.02 36 1 -0.00 0.01 -0.01 0.00 -0.03 0.07 -0.00 0.02 -0.04 37 1 0.02 0.04 0.00 -0.04 -0.08 -0.00 0.04 0.07 0.00 100 101 102 A A A Frequencies -- 3113.1427 3116.7119 3120.3197 Red. masses -- 1.0996 1.1018 1.0991 Frc consts -- 6.2791 6.3056 6.3051 IR Inten -- 34.8055 0.2097 59.0498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 4 6 0.00 0.01 -0.01 -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 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.04 0.05 0.08 0.00 -0.00 -0.01 -0.00 0.00 0.00 8 6 -0.01 -0.07 -0.06 0.00 0.01 0.01 0.00 -0.00 -0.00 9 1 -0.30 0.30 0.60 0.03 -0.03 -0.05 -0.01 0.01 0.02 10 1 0.15 -0.04 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 11 1 0.27 0.55 0.08 -0.03 -0.05 -0.01 0.01 0.01 0.00 12 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 -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 0.00 -0.00 0.00 0.01 -0.00 0.00 17 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 18 1 0.01 -0.04 0.10 -0.00 0.01 -0.03 0.00 -0.00 0.01 19 1 -0.02 -0.04 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 20 1 0.00 -0.01 0.03 -0.01 0.04 -0.07 0.00 -0.01 0.01 21 1 -0.01 0.01 0.01 0.06 -0.09 -0.10 -0.09 0.12 0.14 22 1 0.00 -0.02 0.05 -0.00 0.00 -0.01 -0.00 -0.00 0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 0.01 -0.00 0.02 0.03 -0.01 -0.04 -0.07 0.02 25 1 -0.02 -0.05 0.00 -0.13 -0.36 0.02 0.25 0.72 -0.04 26 1 0.01 -0.01 0.04 0.04 -0.04 0.13 -0.06 0.08 -0.23 27 1 0.00 0.00 -0.00 -0.12 0.01 -0.02 0.26 -0.01 0.03 28 6 -0.01 0.00 0.01 -0.01 0.01 0.03 -0.00 0.00 0.00 29 1 0.04 -0.00 0.00 0.08 -0.01 0.01 0.03 -0.00 0.00 30 1 -0.01 0.01 -0.02 -0.03 0.06 -0.11 -0.00 0.00 0.00 31 1 0.03 -0.05 -0.07 0.09 -0.19 -0.23 0.01 -0.01 -0.02 32 6 0.00 -0.00 -0.00 0.00 -0.07 -0.03 -0.01 -0.04 -0.02 33 1 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 0.05 -0.01 0.00 34 1 -0.01 0.02 0.03 -0.21 0.33 0.43 -0.11 0.17 0.23 35 1 0.01 0.02 -0.00 0.22 0.48 -0.05 0.15 0.34 -0.03 36 1 0.00 -0.00 0.01 0.01 -0.03 0.07 0.00 -0.01 0.02 37 1 0.01 0.02 0.00 -0.05 -0.10 -0.01 -0.00 -0.00 -0.00 103 104 105 A A A Frequencies -- 3121.3711 3127.3650 3143.0595 Red. masses -- 1.0989 1.0969 1.1001 Frc consts -- 6.3082 6.3207 6.4033 IR Inten -- 54.9379 39.0562 21.2362 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.02 -0.02 -0.03 8 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.09 0.01 0.01 9 1 -0.02 0.02 0.04 0.00 -0.00 -0.00 0.13 -0.15 -0.30 10 1 0.00 -0.00 0.00 0.01 -0.00 0.00 0.88 -0.12 0.15 11 1 0.02 0.04 0.01 -0.00 -0.00 -0.00 0.08 0.20 0.04 12 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 13 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 -0.00 -0.08 0.04 -0.02 0.00 0.00 0.00 15 1 0.00 -0.00 0.00 0.00 -0.03 0.16 -0.00 -0.00 0.00 16 1 -0.00 0.00 -0.00 0.89 -0.34 0.18 -0.01 0.00 -0.00 17 1 -0.00 0.00 0.00 0.02 -0.14 -0.12 0.00 -0.00 -0.00 18 1 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.03 19 1 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 0.00 0.01 -0.00 20 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 21 1 0.01 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.02 23 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 -0.04 -0.12 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 26 1 0.01 -0.01 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 1 -0.07 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 28 6 0.04 -0.03 -0.07 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 1 -0.27 0.03 -0.03 -0.00 0.00 -0.00 -0.01 0.00 -0.00 30 1 0.07 -0.13 0.23 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 1 -0.24 0.48 0.60 -0.00 0.00 0.00 -0.00 0.00 0.00 32 6 0.01 -0.03 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.07 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.11 0.16 0.22 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 1 0.08 0.16 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 36 1 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 37 1 0.09 0.16 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Molecular mass: 184.18272 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1167.210311 4312.894442 4753.510916 X 0.999987 0.005094 -0.000188 Y -0.005096 0.999890 -0.013924 Z 0.000117 0.013925 0.999903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07421 0.02008 0.01822 Rotational constants (GHZ): 1.54620 0.41845 0.37966 Zero-point vibrational energy 906140.7 (Joules/Mol) 216.57282 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.27 86.58 112.58 204.39 235.81 (Kelvin) 257.70 289.10 305.53 343.44 352.62 369.11 384.26 397.67 447.64 468.77 497.66 522.67 556.18 586.24 640.36 660.66 727.87 754.30 821.23 889.67 1094.00 1139.78 1198.13 1246.56 1294.24 1322.86 1353.70 1356.14 1393.04 1394.81 1442.21 1447.13 1456.21 1507.49 1514.89 1546.37 1550.64 1595.36 1635.73 1655.85 1671.92 1711.46 1740.49 1772.35 1777.76 1804.17 1816.50 1833.15 1876.19 1896.86 1943.77 1958.65 1966.16 1997.50 2003.98 2020.90 2039.44 2055.75 2056.81 2061.17 2074.08 2101.50 2162.44 2174.50 2180.07 2182.95 2184.83 2186.13 2191.12 2198.71 2208.30 2214.43 2215.13 2217.85 2220.70 2232.77 4237.66 4303.71 4316.37 4350.32 4358.28 4370.21 4370.67 4372.34 4376.31 4385.70 4388.08 4394.99 4436.28 4441.10 4449.89 4456.78 4464.34 4470.88 4479.12 4484.25 4489.44 4490.96 4499.58 4522.16 Zero-point correction= 0.345131 (Hartree/Particle) Thermal correction to Energy= 0.360353 Thermal correction to Enthalpy= 0.361297 Thermal correction to Gibbs Free Energy= 0.303912 Sum of electronic and zero-point Energies= -546.612390 Sum of electronic and thermal Energies= -546.597168 Sum of electronic and thermal Enthalpies= -546.596224 Sum of electronic and thermal Free Energies= -546.653609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 226.125 58.901 120.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.539 Rotational 0.889 2.981 31.548 Vibrational 224.347 52.940 47.690 Vibration 1 0.594 1.983 5.527 Vibration 2 0.597 1.973 4.451 Vibration 3 0.600 1.964 3.934 Vibration 4 0.616 1.911 2.776 Vibration 5 0.623 1.887 2.504 Vibration 6 0.629 1.868 2.338 Vibration 7 0.638 1.839 2.125 Vibration 8 0.643 1.822 2.023 Vibration 9 0.657 1.781 1.813 Vibration 10 0.660 1.771 1.766 Vibration 11 0.666 1.752 1.685 Vibration 12 0.672 1.734 1.615 Vibration 13 0.678 1.717 1.556 Vibration 14 0.700 1.652 1.356 Vibration 15 0.710 1.624 1.281 Vibration 16 0.724 1.584 1.185 Vibration 17 0.737 1.548 1.108 Vibration 18 0.755 1.499 1.013 Vibration 19 0.772 1.454 0.936 Vibration 20 0.804 1.372 0.811 Vibration 21 0.817 1.341 0.768 Vibration 22 0.861 1.237 0.644 Vibration 23 0.879 1.196 0.600 Vibration 24 0.927 1.094 0.503 Vibration 25 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.162312-139 -139.789651 -321.877566 Total V=0 0.910623D+19 18.959339 43.655490 Vib (Bot) 0.943432-154 -154.025290 -354.656336 Vib (Bot) 1 0.592448D+01 0.772650 1.779093 Vib (Bot) 2 0.343150D+01 0.535484 1.232998 Vib (Bot) 3 0.263277D+01 0.420412 0.968035 Vib (Bot) 4 0.143058D+01 0.155512 0.358080 Vib (Bot) 5 0.123199D+01 0.090609 0.208635 Vib (Bot) 6 0.112172D+01 0.049886 0.114866 Vib (Bot) 7 0.991984D+00 -0.003495 -0.008048 Vib (Bot) 8 0.934420D+00 -0.029458 -0.067829 Vib (Bot) 9 0.821927D+00 -0.085167 -0.196104 Vib (Bot) 10 0.798193D+00 -0.097892 -0.225404 Vib (Bot) 11 0.758389D+00 -0.120108 -0.276559 Vib (Bot) 12 0.724688D+00 -0.139849 -0.322014 Vib (Bot) 13 0.696930D+00 -0.156811 -0.361071 Vib (Bot) 14 0.607366D+00 -0.216550 -0.498624 Vib (Bot) 15 0.574942D+00 -0.240376 -0.553486 Vib (Bot) 16 0.534825D+00 -0.271788 -0.625815 Vib (Bot) 17 0.503449D+00 -0.298044 -0.686272 Vib (Bot) 18 0.465566D+00 -0.332018 -0.764501 Vib (Bot) 19 0.435032D+00 -0.361478 -0.832335 Vib (Bot) 20 0.386835D+00 -0.412474 -0.949757 Vib (Bot) 21 0.370667D+00 -0.431016 -0.992451 Vib (Bot) 22 0.323171D+00 -0.490568 -1.129575 Vib (Bot) 23 0.306678D+00 -0.513317 -1.181956 Vib (Bot) 24 0.269432D+00 -0.569551 -1.311440 Vib (Bot) 25 0.236913D+00 -0.625412 -1.440064 Vib (V=0) 0.529297D+05 4.723700 10.876720 Vib (V=0) 1 0.644554D+01 0.809259 1.863389 Vib (V=0) 2 0.396774D+01 0.598543 1.378196 Vib (V=0) 3 0.317982D+01 0.502403 1.156826 Vib (V=0) 4 0.201544D+01 0.304370 0.700838 Vib (V=0) 5 0.182959D+01 0.262354 0.604092 Vib (V=0) 6 0.172811D+01 0.237572 0.547030 Vib (V=0) 7 0.161087D+01 0.207061 0.476775 Vib (V=0) 8 0.155978D+01 0.193064 0.444547 Vib (V=0) 9 0.146206D+01 0.164966 0.379848 Vib (V=0) 10 0.144187D+01 0.158925 0.365939 Vib (V=0) 11 0.140838D+01 0.148720 0.342440 Vib (V=0) 12 0.138044D+01 0.140017 0.322402 Vib (V=0) 13 0.135774D+01 0.132815 0.305819 Vib (V=0) 14 0.128670D+01 0.109477 0.252079 Vib (V=0) 15 0.126194D+01 0.101040 0.232653 Vib (V=0) 16 0.123215D+01 0.090662 0.208757 Vib (V=0) 17 0.120955D+01 0.082624 0.190248 Vib (V=0) 18 0.118319D+01 0.073055 0.168216 Vib (V=0) 19 0.116276D+01 0.065491 0.150798 Vib (V=0) 20 0.113217D+01 0.053912 0.124138 Vib (V=0) 21 0.112241D+01 0.050152 0.115478 Vib (V=0) 22 0.109535D+01 0.039552 0.091072 Vib (V=0) 23 0.108656D+01 0.036053 0.083016 Vib (V=0) 24 0.106797D+01 0.028560 0.065763 Vib (V=0) 25 0.105329D+01 0.022547 0.051917 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.982488D+08 7.992327 18.403013 Rotational 0.175110D+07 6.243312 14.375757 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003367 -0.000002539 0.000001287 2 6 0.000003937 0.000005234 -0.000003213 3 6 -0.000003214 -0.000002683 0.000003627 4 6 0.000003810 0.000002994 -0.000007372 5 6 -0.000009496 -0.000007866 0.000003623 6 6 0.000002722 0.000000224 -0.000002785 7 1 -0.000000295 -0.000000229 0.000001833 8 6 0.000000318 0.000000074 0.000002749 9 1 -0.000000748 -0.000000457 -0.000003223 10 1 -0.000002195 -0.000001283 -0.000000760 11 1 -0.000000867 -0.000000771 -0.000001385 12 1 0.000000193 0.000000969 0.000001704 13 8 0.000007422 0.000005962 -0.000000650 14 6 -0.000001888 -0.000001768 -0.000000361 15 1 -0.000001073 0.000001950 -0.000000084 16 1 0.000000233 -0.000000379 -0.000001447 17 1 -0.000000262 0.000002026 -0.000001700 18 1 0.000000298 -0.000000906 0.000000174 19 1 -0.000001964 0.000001331 -0.000000221 20 1 0.000001506 0.000001081 0.000001899 21 1 -0.000000603 0.000000656 -0.000001609 22 1 0.000000048 0.000000262 0.000000085 23 6 -0.000002021 -0.000002900 0.000000802 24 6 -0.000000309 0.000000730 -0.000001386 25 1 0.000000079 0.000000358 0.000000500 26 1 0.000000863 -0.000000500 0.000000861 27 1 0.000000451 0.000001342 -0.000000080 28 6 0.000002505 0.000000500 0.000001213 29 1 0.000000360 -0.000000248 0.000000014 30 1 -0.000000163 -0.000001670 -0.000000116 31 1 -0.000000444 -0.000000488 0.000001249 32 6 -0.000000711 0.000003114 0.000001615 33 1 0.000001501 0.000000048 0.000000916 34 1 0.000001120 -0.000001727 0.000001872 35 1 0.000000445 -0.000000598 -0.000000315 36 1 -0.000000025 -0.000000359 -0.000000061 37 1 0.000001836 -0.000001485 0.000000745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009496 RMS 0.000002307 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008778 RMS 0.000001047 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00071 0.00205 0.00283 0.00316 0.00356 Eigenvalues --- 0.00369 0.00439 0.00528 0.00652 0.00718 Eigenvalues --- 0.01629 0.01797 0.03713 0.03865 0.03940 Eigenvalues --- 0.03992 0.04121 0.04208 0.04281 0.04379 Eigenvalues --- 0.04675 0.04678 0.04710 0.04748 0.04786 Eigenvalues --- 0.04823 0.04886 0.04901 0.04927 0.04995 Eigenvalues --- 0.05129 0.05279 0.05401 0.05916 0.06313 Eigenvalues --- 0.06413 0.06957 0.07270 0.07584 0.07932 Eigenvalues --- 0.08248 0.09152 0.09165 0.09216 0.11500 Eigenvalues --- 0.12232 0.12246 0.12491 0.12659 0.12912 Eigenvalues --- 0.13422 0.13613 0.13883 0.14199 0.14593 Eigenvalues --- 0.14707 0.15210 0.15647 0.15754 0.17188 Eigenvalues --- 0.17921 0.18565 0.18869 0.18946 0.19037 Eigenvalues --- 0.20396 0.20986 0.23178 0.23326 0.24251 Eigenvalues --- 0.25527 0.26466 0.26754 0.26952 0.27334 Eigenvalues --- 0.27847 0.28217 0.30016 0.30667 0.31553 Eigenvalues --- 0.31940 0.32476 0.32568 0.32632 0.32728 Eigenvalues --- 0.32902 0.33129 0.33333 0.33459 0.33529 Eigenvalues --- 0.33607 0.33637 0.33753 0.33806 0.33910 Eigenvalues --- 0.34138 0.34199 0.34237 0.34326 0.34601 Eigenvalues --- 0.34774 0.34840 0.35070 0.37202 0.41820 Angle between quadratic step and forces= 78.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049349 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92199 -0.00000 0.00000 -0.00001 -0.00001 2.92198 R2 2.92192 0.00000 0.00000 -0.00000 -0.00000 2.92192 R3 2.07738 -0.00000 0.00000 -0.00000 -0.00000 2.07738 R4 2.07038 -0.00000 0.00000 -0.00000 -0.00000 2.07038 R5 2.91903 -0.00000 0.00000 -0.00000 -0.00000 2.91902 R6 2.08108 0.00000 0.00000 -0.00000 -0.00000 2.08108 R7 2.96745 0.00000 0.00000 0.00001 0.00001 2.96746 R8 2.90734 0.00000 0.00000 0.00002 0.00002 2.90737 R9 2.07824 -0.00000 0.00000 0.00000 0.00000 2.07824 R10 2.06932 -0.00000 0.00000 -0.00001 -0.00001 2.06931 R11 2.89992 -0.00000 0.00000 -0.00002 -0.00002 2.89990 R12 2.07404 -0.00000 0.00000 -0.00000 -0.00000 2.07404 R13 2.07320 -0.00000 0.00000 -0.00000 -0.00000 2.07320 R14 2.90897 -0.00000 0.00000 -0.00001 -0.00001 2.90895 R15 2.09004 -0.00000 0.00000 -0.00001 -0.00001 2.09003 R16 2.69476 0.00001 0.00000 0.00003 0.00003 2.69479 R17 2.07663 -0.00000 0.00000 -0.00001 -0.00001 2.07663 R18 2.90560 0.00000 0.00000 -0.00000 -0.00000 2.90560 R19 2.06980 -0.00000 0.00000 -0.00001 -0.00001 2.06980 R20 2.06583 -0.00000 0.00000 -0.00000 -0.00000 2.06583 R21 2.07247 0.00000 0.00000 0.00000 0.00000 2.07247 R22 2.66677 -0.00000 0.00000 -0.00001 -0.00001 2.66676 R23 2.08346 -0.00000 0.00000 -0.00001 -0.00001 2.08346 R24 2.06691 0.00000 0.00000 0.00000 0.00000 2.06692 R25 2.07927 -0.00000 0.00000 -0.00000 -0.00000 2.07927 R26 2.91929 -0.00000 0.00000 -0.00000 -0.00000 2.91928 R27 2.91912 -0.00000 0.00000 -0.00001 -0.00001 2.91911 R28 2.91541 -0.00000 0.00000 -0.00001 -0.00001 2.91540 R29 2.06897 -0.00000 0.00000 0.00000 0.00000 2.06897 R30 2.07406 -0.00000 0.00000 -0.00000 -0.00000 2.07406 R31 2.07246 -0.00000 0.00000 -0.00000 -0.00000 2.07246 R32 2.07250 -0.00000 0.00000 0.00000 0.00000 2.07250 R33 2.07390 -0.00000 0.00000 -0.00000 -0.00000 2.07389 R34 2.06877 -0.00000 0.00000 -0.00000 -0.00000 2.06877 R35 2.07295 -0.00000 0.00000 -0.00000 -0.00000 2.07294 R36 2.07044 -0.00000 0.00000 -0.00001 -0.00001 2.07044 R37 2.07078 -0.00000 0.00000 0.00000 0.00000 2.07079 A1 1.98726 -0.00000 0.00000 -0.00000 -0.00000 1.98726 A2 1.90170 0.00000 0.00000 -0.00001 -0.00001 1.90169 A3 1.93306 0.00000 0.00000 0.00001 0.00001 1.93307 A4 1.89166 0.00000 0.00000 -0.00002 -0.00002 1.89165 A5 1.88905 0.00000 0.00000 0.00002 0.00002 1.88907 A6 1.85619 -0.00000 0.00000 -0.00001 -0.00001 1.85618 A7 1.89711 0.00000 0.00000 0.00002 0.00002 1.89713 A8 1.87533 0.00000 0.00000 0.00003 0.00003 1.87536 A9 1.99067 -0.00000 0.00000 -0.00004 -0.00004 1.99063 A10 1.86311 -0.00000 0.00000 -0.00003 -0.00003 1.86309 A11 1.99474 -0.00000 0.00000 0.00001 0.00001 1.99476 A12 1.83385 0.00000 0.00000 0.00000 0.00000 1.83385 A13 1.95810 -0.00000 0.00000 -0.00001 -0.00001 1.95809 A14 1.91241 0.00000 0.00000 0.00004 0.00004 1.91245 A15 1.93526 0.00000 0.00000 -0.00002 -0.00002 1.93524 A16 1.89884 -0.00000 0.00000 0.00002 0.00002 1.89886 A17 1.89908 0.00000 0.00000 -0.00002 -0.00002 1.89906 A18 1.85707 -0.00000 0.00000 -0.00000 -0.00000 1.85706 A19 1.94301 0.00000 0.00000 0.00003 0.00003 1.94304 A20 1.92443 -0.00000 0.00000 -0.00003 -0.00003 1.92440 A21 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A22 1.90219 0.00000 0.00000 -0.00000 -0.00000 1.90219 A23 1.92257 0.00000 0.00000 0.00000 0.00000 1.92257 A24 1.85940 -0.00000 0.00000 -0.00001 -0.00001 1.85939 A25 1.94985 0.00000 0.00000 0.00002 0.00002 1.94987 A26 1.88553 -0.00000 0.00000 -0.00000 -0.00000 1.88553 A27 1.97038 -0.00000 0.00000 -0.00003 -0.00003 1.97035 A28 1.87879 0.00000 0.00000 0.00000 0.00000 1.87879 A29 1.88223 0.00000 0.00000 0.00001 0.00001 1.88224 A30 1.89435 0.00000 0.00000 -0.00001 -0.00001 1.89435 A31 1.91111 0.00000 0.00000 -0.00004 -0.00004 1.91107 A32 1.87730 0.00000 0.00000 0.00001 0.00001 1.87730 A33 1.97257 -0.00000 0.00000 0.00001 0.00001 1.97258 A34 1.85893 -0.00000 0.00000 0.00000 0.00000 1.85893 A35 1.97387 0.00000 0.00000 0.00002 0.00002 1.97389 A36 1.86336 -0.00000 0.00000 0.00000 0.00000 1.86336 A37 1.96813 0.00000 0.00000 0.00001 0.00001 1.96814 A38 1.92631 0.00000 0.00000 0.00000 0.00000 1.92631 A39 1.92151 -0.00000 0.00000 -0.00001 -0.00001 1.92151 A40 1.87951 -0.00000 0.00000 0.00000 0.00000 1.87951 A41 1.87490 -0.00000 0.00000 0.00000 0.00000 1.87491 A42 1.89101 -0.00000 0.00000 -0.00001 -0.00001 1.89100 A43 2.00485 0.00000 0.00000 0.00000 0.00000 2.00486 A44 1.94778 -0.00000 0.00000 0.00000 0.00000 1.94778 A45 1.86540 0.00000 0.00000 0.00001 0.00001 1.86541 A46 1.96941 0.00000 0.00000 0.00001 0.00001 1.96941 A47 1.89816 -0.00000 0.00000 -0.00001 -0.00001 1.89815 A48 1.88899 0.00000 0.00000 0.00001 0.00001 1.88900 A49 1.89228 -0.00000 0.00000 -0.00001 -0.00001 1.89228 A50 1.91496 0.00000 0.00000 0.00003 0.00003 1.91498 A51 1.91541 -0.00000 0.00000 -0.00002 -0.00002 1.91538 A52 1.96547 0.00000 0.00000 0.00000 0.00000 1.96547 A53 1.87387 -0.00000 0.00000 -0.00000 -0.00000 1.87387 A54 1.89543 -0.00000 0.00000 -0.00001 -0.00001 1.89541 A55 1.89631 0.00000 0.00000 0.00001 0.00001 1.89632 A56 1.96087 -0.00000 0.00000 -0.00001 -0.00001 1.96086 A57 1.94200 0.00000 0.00000 0.00002 0.00002 1.94203 A58 1.92572 -0.00000 0.00000 -0.00001 -0.00001 1.92571 A59 1.88308 -0.00000 0.00000 -0.00000 -0.00000 1.88308 A60 1.87101 0.00000 0.00000 0.00000 0.00000 1.87101 A61 1.87768 -0.00000 0.00000 -0.00000 -0.00000 1.87768 A62 1.92573 0.00000 0.00000 0.00001 0.00001 1.92574 A63 1.94165 0.00000 0.00000 -0.00000 -0.00000 1.94165 A64 1.96122 0.00000 0.00000 0.00001 0.00001 1.96123 A65 1.87794 -0.00000 0.00000 -0.00000 -0.00000 1.87793 A66 1.87111 -0.00000 0.00000 -0.00001 -0.00001 1.87110 A67 1.88273 -0.00000 0.00000 -0.00001 -0.00001 1.88272 A68 1.92225 -0.00000 0.00000 0.00000 0.00000 1.92226 A69 1.95472 0.00000 0.00000 0.00002 0.00002 1.95474 A70 1.95432 0.00000 0.00000 0.00000 0.00000 1.95432 A71 1.87245 -0.00000 0.00000 -0.00001 -0.00001 1.87244 A72 1.87242 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-0.00066 -0.00066 1.01636 D36 3.13183 -0.00000 0.00000 -0.00066 -0.00066 3.13117 D37 -0.98357 0.00000 0.00000 0.00009 0.00009 -0.98348 D38 1.12991 0.00000 0.00000 0.00010 0.00010 1.13001 D39 -3.11326 -0.00000 0.00000 0.00007 0.00007 -3.11319 D40 1.13526 0.00000 0.00000 0.00015 0.00015 1.13541 D41 -3.03445 0.00000 0.00000 0.00015 0.00015 -3.03430 D42 -0.99442 0.00000 0.00000 0.00012 0.00012 -0.99430 D43 -3.13149 0.00000 0.00000 0.00014 0.00014 -3.13135 D44 -1.01802 0.00000 0.00000 0.00015 0.00015 -1.01787 D45 1.02201 -0.00000 0.00000 0.00012 0.00012 1.02212 D46 0.97727 -0.00000 0.00000 -0.00003 -0.00003 0.97724 D47 -1.08604 -0.00000 0.00000 -0.00004 -0.00004 -1.08608 D48 3.10224 0.00000 0.00000 -0.00001 -0.00001 3.10223 D49 -1.14917 0.00000 0.00000 -0.00002 -0.00002 -1.14919 D50 3.07071 -0.00000 0.00000 -0.00003 -0.00003 3.07068 D51 0.97580 0.00000 0.00000 -0.00000 -0.00000 0.97580 D52 3.09991 0.00000 0.00000 -0.00000 -0.00000 3.09990 D53 1.03660 -0.00000 0.00000 -0.00002 -0.00002 1.03658 D54 -1.05831 0.00000 0.00000 0.00001 0.00001 -1.05830 D55 -0.95427 -0.00000 0.00000 -0.00002 -0.00002 -0.95429 D56 -2.97931 -0.00000 0.00000 -0.00001 -0.00001 -2.97933 D57 1.26250 -0.00000 0.00000 -0.00003 -0.00003 1.26248 D58 1.11306 -0.00000 0.00000 -0.00001 -0.00001 1.11305 D59 -0.91198 -0.00000 0.00000 -0.00000 -0.00000 -0.91198 D60 -2.95335 -0.00000 0.00000 -0.00002 -0.00002 -2.95337 D61 -3.12930 0.00000 0.00000 -0.00001 -0.00001 -3.12932 D62 1.12884 0.00000 0.00000 -0.00000 -0.00000 1.12883 D63 -0.91253 -0.00000 0.00000 -0.00002 -0.00002 -0.91255 D64 1.32106 0.00000 0.00000 0.00008 0.00008 1.32114 D65 -2.79945 0.00000 0.00000 0.00009 0.00009 -2.79936 D66 -0.76877 0.00000 0.00000 0.00010 0.00010 -0.76867 D67 1.06376 -0.00000 0.00000 0.00001 0.00001 1.06377 D68 -3.11659 0.00000 0.00000 0.00002 0.00002 -3.11657 D69 -1.02984 -0.00000 0.00000 0.00000 0.00000 -1.02984 D70 -1.12018 -0.00000 0.00000 0.00003 0.00003 -1.12014 D71 0.98266 0.00000 0.00000 0.00004 0.00004 0.98271 D72 3.06940 -0.00000 0.00000 0.00003 0.00003 3.06943 D73 3.12425 -0.00000 0.00000 0.00002 0.00002 3.12427 D74 -1.05610 0.00000 0.00000 0.00003 0.00003 -1.05607 D75 1.03065 -0.00000 0.00000 0.00001 0.00001 1.03066 D76 0.96938 -0.00000 0.00000 -0.00019 -0.00019 0.96919 D77 3.04258 -0.00000 0.00000 -0.00020 -0.00020 3.04238 D78 -1.16220 -0.00000 0.00000 -0.00020 -0.00020 -1.16241 D79 -1.18044 -0.00000 0.00000 -0.00040 -0.00040 -1.18084 D80 0.93311 -0.00000 0.00000 -0.00039 -0.00039 0.93272 D81 3.01598 -0.00000 0.00000 -0.00039 -0.00039 3.01559 D82 3.02204 -0.00000 0.00000 -0.00039 -0.00039 3.02165 D83 -1.14759 -0.00000 0.00000 -0.00038 -0.00038 -1.14797 D84 0.93528 -0.00000 0.00000 -0.00038 -0.00038 0.93490 D85 0.97463 -0.00000 0.00000 -0.00039 -0.00039 0.97424 D86 3.08819 -0.00000 0.00000 -0.00038 -0.00038 3.08780 D87 -1.11213 -0.00000 0.00000 -0.00038 -0.00038 -1.11251 D88 -3.02415 -0.00000 0.00000 -0.00039 -0.00039 -3.02454 D89 -0.94118 -0.00000 0.00000 -0.00039 -0.00039 -0.94157 D90 1.17191 0.00000 0.00000 -0.00039 -0.00039 1.17152 D91 -0.94373 0.00000 0.00000 -0.00037 -0.00037 -0.94410 D92 1.13923 0.00000 0.00000 -0.00037 -0.00037 1.13886 D93 -3.03086 0.00000 0.00000 -0.00037 -0.00037 -3.03123 D94 1.10310 -0.00000 0.00000 -0.00038 -0.00038 1.10272 D95 -3.09712 -0.00000 0.00000 -0.00038 -0.00038 -3.09751 D96 -0.98403 -0.00000 0.00000 -0.00038 -0.00038 -0.98441 D97 3.13131 -0.00000 0.00000 -0.00047 -0.00047 3.13083 D98 -1.06967 -0.00000 0.00000 -0.00047 -0.00047 -1.07014 D99 1.04938 -0.00000 0.00000 -0.00047 -0.00047 1.04891 D100 1.00682 -0.00000 0.00000 -0.00050 -0.00050 1.00632 D101 3.08903 -0.00000 0.00000 -0.00049 -0.00049 3.08854 D102 -1.07510 -0.00000 0.00000 -0.00050 -0.00050 -1.07560 D103 -1.02621 -0.00000 0.00000 -0.00049 -0.00049 -1.02670 D104 1.05601 -0.00000 0.00000 -0.00049 -0.00049 1.05552 D105 -3.10813 -0.00000 0.00000 -0.00049 -0.00049 -3.10862 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.002402 0.001800 NO RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-4.531028D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5462 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5462 -DE/DX = 0.0 ! ! R3 R(1,36) 1.0993 -DE/DX = 0.0 ! ! R4 R(1,37) 1.0956 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5447 -DE/DX = 0.0 ! ! R6 R(2,22) 1.1013 -DE/DX = 0.0 ! ! R7 R(2,23) 1.5703 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5385 -DE/DX = 0.0 ! ! R9 R(3,20) 1.0998 -DE/DX = 0.0 ! ! R10 R(3,21) 1.095 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5346 -DE/DX = 0.0 ! ! R12 R(4,18) 1.0975 -DE/DX = 0.0 ! ! R13 R(4,19) 1.0971 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5394 -DE/DX = 0.0 ! ! R15 R(5,12) 1.106 -DE/DX = 0.0 ! ! R16 R(5,13) 1.426 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0989 -DE/DX = 0.0 ! ! R18 R(6,8) 1.5376 -DE/DX = 0.0 ! ! R19 R(8,9) 1.0953 -DE/DX = 0.0 ! ! R20 R(8,10) 1.0932 -DE/DX = 0.0 ! ! R21 R(8,11) 1.0967 -DE/DX = 0.0 ! ! R22 R(13,14) 1.4112 -DE/DX = 0.0 ! ! R23 R(14,15) 1.1025 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0938 -DE/DX = 0.0 ! ! R25 R(14,17) 1.1003 -DE/DX = 0.0 ! ! R26 R(23,24) 1.5448 -DE/DX = 0.0 ! ! R27 R(23,28) 1.5447 -DE/DX = 0.0 ! ! R28 R(23,32) 1.5428 -DE/DX = 0.0 ! ! R29 R(24,25) 1.0949 -DE/DX = 0.0 ! ! R30 R(24,26) 1.0975 -DE/DX = 0.0 ! ! R31 R(24,27) 1.0967 -DE/DX = 0.0 ! ! R32 R(28,29) 1.0967 -DE/DX = 0.0 ! ! R33 R(28,30) 1.0975 -DE/DX = 0.0 ! ! R34 R(28,31) 1.0947 -DE/DX = 0.0 ! ! R35 R(32,33) 1.097 -DE/DX = 0.0 ! ! R36 R(32,34) 1.0956 -DE/DX = 0.0 ! ! R37 R(32,35) 1.0958 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.8614 -DE/DX = 0.0 ! ! A2 A(2,1,36) 108.9587 -DE/DX = 0.0 ! ! A3 A(2,1,37) 110.7569 -DE/DX = 0.0 ! ! A4 A(6,1,36) 108.3835 -DE/DX = 0.0 ! ! A5 A(6,1,37) 108.2359 -DE/DX = 0.0 ! ! A6 A(36,1,37) 106.3513 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.6978 -DE/DX = 0.0 ! ! A8 A(1,2,22) 107.4502 -DE/DX = 0.0 ! ! A9 A(1,2,23) 114.0549 -DE/DX = 0.0 ! ! A10 A(3,2,22) 106.747 -DE/DX = 0.0 ! ! A11 A(3,2,23) 114.2911 -DE/DX = 0.0 ! ! A12 A(22,2,23) 105.0718 -DE/DX = 0.0 ! ! A13 A(2,3,4) 112.19 -DE/DX = 0.0 ! ! A14 A(2,3,20) 109.5751 -DE/DX = 0.0 ! ! A15 A(2,3,21) 110.8813 -DE/DX = 0.0 ! ! A16 A(4,3,20) 108.7965 -DE/DX = 0.0 ! ! A17 A(4,3,21) 108.8081 -DE/DX = 0.0 ! ! A18 A(20,3,21) 106.4018 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.3282 -DE/DX = 0.0 ! ! A20 A(3,4,18) 110.2603 -DE/DX = 0.0 ! ! A21 A(3,4,19) 109.4594 -DE/DX = 0.0 ! ! A22 A(5,4,18) 108.9872 -DE/DX = 0.0 ! ! A23 A(5,4,19) 110.1553 -DE/DX = 0.0 ! ! A24 A(18,4,19) 106.5351 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.7192 -DE/DX = 0.0 ! ! A26 A(4,5,12) 108.033 -DE/DX = 0.0 ! ! A27 A(4,5,13) 112.8928 -DE/DX = 0.0 ! ! A28 A(6,5,12) 107.6468 -DE/DX = 0.0 ! ! A29 A(6,5,13) 107.8443 -DE/DX = 0.0 ! ! A30 A(12,5,13) 108.538 -DE/DX = 0.0 ! ! A31 A(1,6,5) 109.4965 -DE/DX = 0.0 ! ! A32 A(1,6,7) 107.5614 -DE/DX = 0.0 ! ! A33 A(1,6,8) 113.0203 -DE/DX = 0.0 ! ! A34 A(5,6,7) 106.5088 -DE/DX = 0.0 ! ! A35 A(5,6,8) 113.0956 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.7628 -DE/DX = 0.0 ! ! A37 A(6,8,9) 112.7663 -DE/DX = 0.0 ! ! A38 A(6,8,10) 110.3693 -DE/DX = 0.0 ! ! A39 A(6,8,11) 110.0942 -DE/DX = 0.0 ! ! A40 A(9,8,10) 107.688 -DE/DX = 0.0 ! ! A41 A(9,8,11) 107.4242 -DE/DX = 0.0 ! ! A42 A(10,8,11) 108.3462 -DE/DX = 0.0 ! ! A43 A(5,13,14) 114.8698 -DE/DX = 0.0 ! ! A44 A(13,14,15) 111.5993 -DE/DX = 0.0 ! ! A45 A(13,14,16) 106.8801 -DE/DX = 0.0 ! ! A46 A(13,14,17) 112.8389 -DE/DX = 0.0 ! ! A47 A(15,14,16) 108.7558 -DE/DX = 0.0 ! ! A48 A(15,14,17) 108.2318 -DE/DX = 0.0 ! ! A49 A(16,14,17) 108.4194 -DE/DX = 0.0 ! ! A50 A(2,23,24) 109.7205 -DE/DX = 0.0 ! ! A51 A(2,23,28) 109.7435 -DE/DX = 0.0 ! ! A52 A(2,23,32) 112.6134 -DE/DX = 0.0 ! ! A53 A(24,23,28) 107.3649 -DE/DX = 0.0 ! ! A54 A(24,23,32) 108.5991 -DE/DX = 0.0 ! ! A55 A(28,23,32) 108.6512 -DE/DX = 0.0 ! ! A56 A(23,24,25) 112.3492 -DE/DX = 0.0 ! ! A57 A(23,24,26) 111.2699 -DE/DX = 0.0 ! ! A58 A(23,24,27) 110.3351 -DE/DX = 0.0 ! ! A59 A(25,24,26) 107.8923 -DE/DX = 0.0 ! ! A60 A(25,24,27) 107.2009 -DE/DX = 0.0 ! ! A61 A(26,24,27) 107.5831 -DE/DX = 0.0 ! ! A62 A(23,28,29) 110.3367 -DE/DX = 0.0 ! ! A63 A(23,28,30) 111.2483 -DE/DX = 0.0 ! ! A64 A(23,28,31) 112.3702 -DE/DX = 0.0 ! ! A65 A(29,28,30) 107.5975 -DE/DX = 0.0 ! ! A66 A(29,28,31) 107.2063 -DE/DX = 0.0 ! ! A67 A(30,28,31) 107.872 -DE/DX = 0.0 ! ! A68 A(23,32,33) 110.1371 -DE/DX = 0.0 ! ! A69 A(23,32,34) 111.9981 -DE/DX = 0.0 ! ! A70 A(23,32,35) 111.9744 -DE/DX = 0.0 ! ! A71 A(33,32,34) 107.2829 -DE/DX = 0.0 ! ! A72 A(33,32,35) 107.2817 -DE/DX = 0.0 ! ! A73 A(34,32,35) 107.9375 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.3839 -DE/DX = 0.0 ! ! D2 D(6,1,2,22) 59.7833 -DE/DX = 0.0 ! ! D3 D(6,1,2,23) 175.8114 -DE/DX = 0.0 ! ! D4 D(36,1,2,3) 65.7193 -DE/DX = 0.0 ! ! D5 D(36,1,2,22) -179.1135 -DE/DX = 0.0 ! ! D6 D(36,1,2,23) -63.0854 -DE/DX = 0.0 ! ! D7 D(37,1,2,3) -177.6311 -DE/DX = 0.0 ! ! D8 D(37,1,2,22) -62.4639 -DE/DX = 0.0 ! ! D9 D(37,1,2,23) 53.5642 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 55.7248 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 171.0802 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -71.3291 -DE/DX = 0.0 ! ! D13 D(36,1,6,5) -65.6986 -DE/DX = 0.0 ! ! D14 D(36,1,6,7) 49.6568 -DE/DX = 0.0 ! ! D15 D(36,1,6,8) 167.2475 -DE/DX = 0.0 ! ! D16 D(37,1,6,5) 179.3499 -DE/DX = 0.0 ! ! D17 D(37,1,6,7) -65.2947 -DE/DX = 0.0 ! ! D18 D(37,1,6,8) 52.296 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 54.7081 -DE/DX = 0.0 ! ! D20 D(1,2,3,20) -66.2473 -DE/DX = 0.0 ! ! D21 D(1,2,3,21) 176.5966 -DE/DX = 0.0 ! ! D22 D(22,2,3,4) -60.9149 -DE/DX = 0.0 ! ! D23 D(22,2,3,20) 178.1298 -DE/DX = 0.0 ! ! D24 D(22,2,3,21) 60.9737 -DE/DX = 0.0 ! ! D25 D(23,2,3,4) -176.6194 -DE/DX = 0.0 ! ! D26 D(23,2,3,20) 62.4252 -DE/DX = 0.0 ! ! D27 D(23,2,3,21) -54.7308 -DE/DX = 0.0 ! ! D28 D(1,2,23,24) -176.9163 -DE/DX = 0.0 ! ! D29 D(1,2,23,28) -59.1733 -DE/DX = 0.0 ! ! D30 D(1,2,23,32) 61.9964 -DE/DX = 0.0 ! ! D31 D(3,2,23,24) 57.1656 -DE/DX = 0.0 ! ! D32 D(3,2,23,28) 174.9086 -DE/DX = 0.0 ! ! D33 D(3,2,23,32) -63.9216 -DE/DX = 0.0 ! ! D34 D(22,2,23,24) -59.5098 -DE/DX = 0.0 ! ! D35 D(22,2,23,28) 58.2332 -DE/DX = 0.0 ! ! D36 D(22,2,23,32) 179.4029 -DE/DX = 0.0 ! ! D37 D(2,3,4,5) -56.349 -DE/DX = 0.0 ! ! D38 D(2,3,4,18) 64.7446 -DE/DX = 0.0 ! ! D39 D(2,3,4,19) -178.3724 -DE/DX = 0.0 ! ! D40 D(20,3,4,5) 65.054 -DE/DX = 0.0 ! ! D41 D(20,3,4,18) -173.8523 -DE/DX = 0.0 ! ! D42 D(20,3,4,19) -56.9693 -DE/DX = 0.0 ! ! D43 D(21,3,4,5) -179.4132 -DE/DX = 0.0 ! ! D44 D(21,3,4,18) -58.3196 -DE/DX = 0.0 ! ! D45 D(21,3,4,19) 58.5634 -DE/DX = 0.0 ! ! D46 D(3,4,5,6) 55.9918 -DE/DX = 0.0 ! ! D47 D(3,4,5,12) -62.2278 -DE/DX = 0.0 ! ! D48 D(3,4,5,13) 177.7446 -DE/DX = 0.0 ! ! D49 D(18,4,5,6) -65.8436 -DE/DX = 0.0 ! ! D50 D(18,4,5,12) 175.9368 -DE/DX = 0.0 ! ! D51 D(18,4,5,13) 55.9092 -DE/DX = 0.0 ! ! D52 D(19,4,5,6) 177.6113 -DE/DX = 0.0 ! ! D53 D(19,4,5,12) 59.3917 -DE/DX = 0.0 ! ! D54 D(19,4,5,13) -60.636 -DE/DX = 0.0 ! ! D55 D(4,5,6,1) -54.6769 -DE/DX = 0.0 ! ! D56 D(4,5,6,7) -170.7028 -DE/DX = 0.0 ! ! D57 D(4,5,6,8) 72.3345 -DE/DX = 0.0 ! ! D58 D(12,5,6,1) 63.7732 -DE/DX = 0.0 ! ! D59 D(12,5,6,7) -52.2527 -DE/DX = 0.0 ! ! D60 D(12,5,6,8) -169.2154 -DE/DX = 0.0 ! ! D61 D(13,5,6,1) -179.2967 -DE/DX = 0.0 ! ! D62 D(13,5,6,7) 64.6774 -DE/DX = 0.0 ! ! D63 D(13,5,6,8) -52.2853 -DE/DX = 0.0 ! ! D64 D(4,5,13,14) 75.6955 -DE/DX = 0.0 ! ! D65 D(6,5,13,14) -160.3914 -DE/DX = 0.0 ! ! D66 D(12,5,13,14) -44.0417 -DE/DX = 0.0 ! ! D67 D(1,6,8,9) 60.9495 -DE/DX = 0.0 ! ! D68 D(1,6,8,10) -178.5662 -DE/DX = 0.0 ! ! D69 D(1,6,8,11) -59.0056 -DE/DX = 0.0 ! ! D70 D(5,6,8,9) -64.1794 -DE/DX = 0.0 ! ! D71 D(5,6,8,10) 56.3049 -DE/DX = 0.0 ! ! D72 D(5,6,8,11) 175.8655 -DE/DX = 0.0 ! ! D73 D(7,6,8,9) 179.0075 -DE/DX = 0.0 ! ! D74 D(7,6,8,10) -60.5082 -DE/DX = 0.0 ! ! D75 D(7,6,8,11) 59.0525 -DE/DX = 0.0 ! ! D76 D(5,13,14,15) 55.5303 -DE/DX = 0.0 ! ! D77 D(5,13,14,16) 174.3155 -DE/DX = 0.0 ! ! D78 D(5,13,14,17) -66.6009 -DE/DX = 0.0 ! ! D79 D(2,23,24,25) -67.6574 -DE/DX = 0.0 ! ! D80 D(2,23,24,26) 53.441 -DE/DX = 0.0 ! ! D81 D(2,23,24,27) 172.7808 -DE/DX = 0.0 ! ! D82 D(28,23,24,25) 173.1278 -DE/DX = 0.0 ! ! D83 D(28,23,24,26) -65.7738 -DE/DX = 0.0 ! ! D84 D(28,23,24,27) 53.566 -DE/DX = 0.0 ! ! D85 D(32,23,24,25) 55.8198 -DE/DX = 0.0 ! ! D86 D(32,23,24,26) 176.9182 -DE/DX = 0.0 ! ! D87 D(32,23,24,27) -63.742 -DE/DX = 0.0 ! ! D88 D(2,23,28,29) -173.2931 -DE/DX = 0.0 ! ! D89 D(2,23,28,30) -53.9482 -DE/DX = 0.0 ! ! D90 D(2,23,28,31) 67.1233 -DE/DX = 0.0 ! ! D91 D(24,23,28,29) -54.093 -DE/DX = 0.0 ! ! D92 D(24,23,28,30) 65.2519 -DE/DX = 0.0 ! ! D93 D(24,23,28,31) -173.6766 -DE/DX = 0.0 ! ! D94 D(32,23,28,29) 63.181 -DE/DX = 0.0 ! ! D95 D(32,23,28,30) -177.4741 -DE/DX = 0.0 ! ! D96 D(32,23,28,31) -56.4026 -DE/DX = 0.0 ! ! D97 D(2,23,32,33) 179.3836 -DE/DX = 0.0 ! ! D98 D(2,23,32,34) -61.3143 -DE/DX = 0.0 ! ! D99 D(2,23,32,35) 60.0983 -DE/DX = 0.0 ! ! D100 D(24,23,32,33) 57.6581 -DE/DX = 0.0 ! ! D101 D(24,23,32,34) 176.9603 -DE/DX = 0.0 ! ! D102 D(24,23,32,35) -61.6272 -DE/DX = 0.0 ! ! D103 D(28,23,32,33) -58.8256 -DE/DX = 0.0 ! ! D104 D(28,23,32,34) 60.4766 -DE/DX = 0.0 ! ! D105 D(28,23,32,35) -178.1109 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.439306D+00 0.111660D+01 0.372459D+01 x 0.203492D+00 0.517225D+00 0.172528D+01 y -0.343544D+00 -0.873202D+00 -0.291269D+01 z 0.183190D+00 0.465621D+00 0.155315D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.127948D+03 0.189599D+02 0.210958D+02 aniso 0.364533D+02 0.540182D+01 0.601034D+01 xx 0.137077D+03 0.203127D+02 0.226009D+02 yx 0.122922D+02 0.182151D+01 0.202670D+01 yy 0.123827D+03 0.183493D+02 0.204164D+02 zx -0.943371D+01 -0.139793D+01 -0.155541D+01 zy -0.118387D+02 -0.175432D+01 -0.195194D+01 zz 0.122940D+03 0.182178D+02 0.202700D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.07491537 -0.03623253 -0.03751084 6 -1.35943533 2.25210175 1.24761209 6 0.59667393 3.58617424 2.95483822 6 3.00317731 4.32292075 1.49929886 6 4.21393510 2.01556390 0.22661455 6 2.34121809 0.64934315 -1.53078881 1 3.25313629 -1.12822597 -2.09740938 6 1.78774405 2.12290155 -3.97308164 1 0.83984385 3.92898282 -3.62144575 1 3.54363887 2.52225895 -4.98550482 1 0.55819839 1.00803059 -5.21421121 1 4.77397432 0.66999664 1.72463613 8 6.39804654 2.64295764 -1.22175496 6 8.58905321 3.14518489 0.21314233 1 9.05618019 1.55885096 1.48048513 1 10.13964562 3.40232027 -1.12912489 1 8.42290763 4.86944453 1.36322401 1 2.56064742 5.73849473 0.04948749 1 4.35183789 5.21140148 2.79925513 1 1.12195983 2.33004167 4.52496279 1 -0.21133096 5.28719416 3.81258826 1 -1.86909475 3.60399847 -0.25022135 6 -3.91811430 1.59998048 2.60174021 6 -5.10662868 4.03537210 3.68734905 1 -3.99698696 4.82588438 5.24440171 1 -5.28970957 5.49817786 2.22844772 1 -7.00405621 3.64451665 4.42362982 6 -5.80503554 0.49746030 0.66647699 1 -7.66780715 0.24610633 1.53949263 1 -6.04017803 1.76349010 -0.95922915 1 -5.20996225 -1.35032633 -0.04863383 6 -3.58103911 -0.31751512 4.77180552 1 -5.40708561 -0.70196534 5.67449884 1 -2.83457576 -2.12749749 4.09839446 1 -2.30560098 0.39140351 6.24110219 1 0.42745242 -1.43250772 1.41629476 1 -1.38684212 -0.98479057 -1.32808065 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.439306D+00 0.111660D+01 0.372459D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.439306D+00 0.111660D+01 0.372459D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.127948D+03 0.189599D+02 0.210958D+02 aniso 0.364533D+02 0.540182D+01 0.601034D+01 xx 0.148731D+03 0.220396D+02 0.245224D+02 yx 0.553543D+01 0.820267D+00 0.912670D+00 yy 0.113426D+03 0.168080D+02 0.187014D+02 zx -0.818649D+01 -0.121311D+01 -0.134977D+01 zy 0.206960D+01 0.306683D+00 0.341231D+00 zz 0.121687D+03 0.180322D+02 0.200635D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C12H24O1\BESSELMAN\11-Oct-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C12H24O A isomer 1\\0,1\C,-0.0477367534,-0.0055100506,-0.0049079 108\C,0.0000246137,-0.0227735603,1.5405066244\C,1.4773593146,-0.063365 0245,1.9898205736\C,2.300876326,1.0861295412,1.3836318987\C,2.22046785 51,1.0825453549,-0.1488291923\C,0.7639318026,1.1455124894,-0.642960483 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