Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513766/Gau-21351.inp" -scrdir="/scratch/webmo-13362/513766/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21352. 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 22-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; ---------------- a-ionone C13H20O ---------------- 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 C 6 B6 1 A5 2 D4 0 C 7 B7 6 A6 1 D5 0 C 8 B8 7 A7 6 D6 0 C 9 B9 8 A8 7 D7 0 H 10 B10 9 A9 8 D8 0 H 10 B11 9 A10 8 D9 0 H 10 B12 9 A11 8 D10 0 O 9 B13 8 A12 7 D11 0 H 8 B14 7 A13 6 D12 0 H 7 B15 6 A14 1 D13 0 H 6 B16 1 A15 2 D14 0 C 5 B17 6 A16 1 D15 0 H 18 B18 5 A17 6 D16 0 H 18 B19 5 A18 6 D17 0 H 18 B20 5 A19 6 D18 0 H 4 B21 5 A20 6 D19 0 H 3 B22 4 A21 5 D20 0 H 3 B23 4 A22 5 D21 0 H 2 B24 1 A23 6 D22 0 H 2 B25 1 A24 6 D23 0 C 1 B26 2 A25 3 D24 0 H 27 B27 1 A26 2 D25 0 H 27 B28 1 A27 2 D26 0 H 27 B29 1 A28 2 D27 0 C 1 B30 2 A29 3 D28 0 H 31 B31 1 A30 2 D29 0 H 31 B32 1 A31 2 D30 0 H 31 B33 1 A32 2 D31 0 Variables: B1 1.54329 B2 1.53284 B3 1.50395 B4 1.3435 B5 1.54903 B6 1.51303 B7 1.34331 B8 1.35828 B9 1.52073 B10 1.11419 B11 1.11417 B12 1.11435 B13 1.2107 B14 1.10255 B15 1.1032 B16 1.11543 B17 1.51167 B18 1.11359 B19 1.11303 B20 1.11365 B21 1.10308 B22 1.11486 B23 1.11598 B24 1.11624 B25 1.11595 B26 1.54377 B27 1.11283 B28 1.11378 B29 1.11326 B30 1.545 B31 1.11356 B32 1.11398 B33 1.11382 A1 112.15624 A2 111.87048 A3 124.09979 A4 107.98081 A5 111.85222 A6 123.65323 A7 121.9648 A8 116.22126 A9 110.23649 A10 110.91035 A11 111.00132 A12 123.72384 A13 118.96025 A14 115.88908 A15 107.68332 A16 117.1667 A17 112.68413 A18 110.99675 A19 110.10332 A20 119.56664 A21 108.55823 A22 109.11039 A23 108.75224 A24 110.83512 A25 110.13782 A26 112.25174 A27 111.12412 A28 111.90288 A29 108.51913 A30 111.7672 A31 111.17231 A32 111.68719 D1 45.08388 D2 -14.57927 D3 -61.18415 D4 173.28134 D5 106.11525 D6 -179.84375 D7 179.85615 D8 68.01546 D9 -172.5364 D10 -53.05168 D11 -0.0833 D12 0.12674 D13 -73.44966 D14 -68.10227 D15 165.7905 D16 173.23364 D17 -66.89966 D18 53.43822 D19 -179.42214 D20 108.38236 D21 -135.34762 D22 59.30317 D23 176.06805 D24 61.54883 D25 -69.61044 D26 50.97317 D27 169.97018 D28 179.62661 D29 179.56396 D30 -60.66641 D31 59.279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5433 estimate D2E/DX2 ! ! R2 R(1,6) 1.549 estimate D2E/DX2 ! ! R3 R(1,27) 1.5438 estimate D2E/DX2 ! ! R4 R(1,31) 1.545 estimate D2E/DX2 ! ! R5 R(2,3) 1.5328 estimate D2E/DX2 ! ! R6 R(2,25) 1.1162 estimate D2E/DX2 ! ! R7 R(2,26) 1.116 estimate D2E/DX2 ! ! R8 R(3,4) 1.5039 estimate D2E/DX2 ! ! R9 R(3,23) 1.1149 estimate D2E/DX2 ! ! R10 R(3,24) 1.116 estimate D2E/DX2 ! ! R11 R(4,5) 1.3435 estimate D2E/DX2 ! ! R12 R(4,22) 1.1031 estimate D2E/DX2 ! ! R13 R(5,6) 1.5158 estimate D2E/DX2 ! ! R14 R(5,18) 1.5117 estimate D2E/DX2 ! ! R15 R(6,7) 1.513 estimate D2E/DX2 ! ! R16 R(6,17) 1.1154 estimate D2E/DX2 ! ! R17 R(7,8) 1.3433 estimate D2E/DX2 ! ! R18 R(7,16) 1.1032 estimate D2E/DX2 ! ! R19 R(8,9) 1.3583 estimate D2E/DX2 ! ! R20 R(8,15) 1.1026 estimate D2E/DX2 ! ! R21 R(9,10) 1.5207 estimate D2E/DX2 ! ! R22 R(9,14) 1.2107 estimate D2E/DX2 ! ! R23 R(10,11) 1.1142 estimate D2E/DX2 ! ! R24 R(10,12) 1.1142 estimate D2E/DX2 ! ! R25 R(10,13) 1.1143 estimate D2E/DX2 ! ! R26 R(18,19) 1.1136 estimate D2E/DX2 ! ! R27 R(18,20) 1.113 estimate D2E/DX2 ! ! R28 R(18,21) 1.1136 estimate D2E/DX2 ! ! R29 R(27,28) 1.1128 estimate D2E/DX2 ! ! R30 R(27,29) 1.1138 estimate D2E/DX2 ! ! R31 R(27,30) 1.1133 estimate D2E/DX2 ! ! R32 R(31,32) 1.1136 estimate D2E/DX2 ! ! R33 R(31,33) 1.114 estimate D2E/DX2 ! ! R34 R(31,34) 1.1138 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.9808 estimate D2E/DX2 ! ! A2 A(2,1,27) 110.1378 estimate D2E/DX2 ! ! A3 A(2,1,31) 108.5191 estimate D2E/DX2 ! ! A4 A(6,1,27) 112.123 estimate D2E/DX2 ! ! A5 A(6,1,31) 109.987 estimate D2E/DX2 ! ! A6 A(27,1,31) 108.039 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.1562 estimate D2E/DX2 ! ! A8 A(1,2,25) 108.7522 estimate D2E/DX2 ! ! A9 A(1,2,26) 110.8351 estimate D2E/DX2 ! ! A10 A(3,2,25) 108.887 estimate D2E/DX2 ! ! A11 A(3,2,26) 109.5177 estimate D2E/DX2 ! ! A12 A(25,2,26) 106.5109 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.8705 estimate D2E/DX2 ! ! A14 A(2,3,23) 111.1067 estimate D2E/DX2 ! ! A15 A(2,3,24) 109.0644 estimate D2E/DX2 ! ! A16 A(4,3,23) 108.5582 estimate D2E/DX2 ! ! A17 A(4,3,24) 109.1104 estimate D2E/DX2 ! ! A18 A(23,3,24) 106.9937 estimate D2E/DX2 ! ! A19 A(3,4,5) 124.0998 estimate D2E/DX2 ! ! A20 A(3,4,22) 116.3314 estimate D2E/DX2 ! ! A21 A(5,4,22) 119.5666 estimate D2E/DX2 ! ! A22 A(4,5,6) 121.8927 estimate D2E/DX2 ! ! A23 A(4,5,18) 120.8251 estimate D2E/DX2 ! ! A24 A(6,5,18) 117.1667 estimate D2E/DX2 ! ! A25 A(1,6,5) 113.554 estimate D2E/DX2 ! ! A26 A(1,6,7) 111.8522 estimate D2E/DX2 ! ! A27 A(1,6,17) 107.6833 estimate D2E/DX2 ! ! A28 A(5,6,7) 111.2004 estimate D2E/DX2 ! ! A29 A(5,6,17) 103.9529 estimate D2E/DX2 ! ! A30 A(7,6,17) 108.0872 estimate D2E/DX2 ! ! A31 A(6,7,8) 123.6532 estimate D2E/DX2 ! ! A32 A(6,7,16) 115.8891 estimate D2E/DX2 ! ! A33 A(8,7,16) 120.4563 estimate D2E/DX2 ! ! A34 A(7,8,9) 121.9648 estimate D2E/DX2 ! ! A35 A(7,8,15) 118.9602 estimate D2E/DX2 ! ! A36 A(9,8,15) 119.0749 estimate D2E/DX2 ! ! A37 A(8,9,10) 116.2213 estimate D2E/DX2 ! ! A38 A(8,9,14) 123.7238 estimate D2E/DX2 ! ! A39 A(10,9,14) 120.0549 estimate D2E/DX2 ! ! A40 A(9,10,11) 110.2365 estimate D2E/DX2 ! ! A41 A(9,10,12) 110.9104 estimate D2E/DX2 ! ! A42 A(9,10,13) 111.0013 estimate D2E/DX2 ! ! A43 A(11,10,12) 107.9059 estimate D2E/DX2 ! ! A44 A(11,10,13) 109.151 estimate D2E/DX2 ! ! A45 A(12,10,13) 107.537 estimate D2E/DX2 ! ! A46 A(5,18,19) 112.6841 estimate D2E/DX2 ! ! A47 A(5,18,20) 110.9967 estimate D2E/DX2 ! ! A48 A(5,18,21) 110.1033 estimate D2E/DX2 ! ! A49 A(19,18,20) 106.9041 estimate D2E/DX2 ! ! A50 A(19,18,21) 107.3364 estimate D2E/DX2 ! ! A51 A(20,18,21) 108.6431 estimate D2E/DX2 ! ! A52 A(1,27,28) 112.2517 estimate D2E/DX2 ! ! A53 A(1,27,29) 111.1241 estimate D2E/DX2 ! ! A54 A(1,27,30) 111.9029 estimate D2E/DX2 ! ! A55 A(28,27,29) 107.6252 estimate D2E/DX2 ! ! A56 A(28,27,30) 107.0696 estimate D2E/DX2 ! ! A57 A(29,27,30) 106.5655 estimate D2E/DX2 ! ! A58 A(1,31,32) 111.7672 estimate D2E/DX2 ! ! A59 A(1,31,33) 111.1723 estimate D2E/DX2 ! ! A60 A(1,31,34) 111.6872 estimate D2E/DX2 ! ! A61 A(32,31,33) 107.2205 estimate D2E/DX2 ! ! A62 A(32,31,34) 107.3467 estimate D2E/DX2 ! ! A63 A(33,31,34) 107.4013 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -61.1842 estimate D2E/DX2 ! ! D2 D(6,1,2,25) 59.3032 estimate D2E/DX2 ! ! D3 D(6,1,2,26) 176.068 estimate D2E/DX2 ! ! D4 D(27,1,2,3) 61.5488 estimate D2E/DX2 ! ! D5 D(27,1,2,25) -177.9639 estimate D2E/DX2 ! ! D6 D(27,1,2,26) -61.199 estimate D2E/DX2 ! ! D7 D(31,1,2,3) 179.6266 estimate D2E/DX2 ! ! D8 D(31,1,2,25) -59.8861 estimate D2E/DX2 ! ! D9 D(31,1,2,26) 56.8788 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 46.4214 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 173.2813 estimate D2E/DX2 ! ! D12 D(2,1,6,17) -68.1023 estimate D2E/DX2 ! ! D13 D(27,1,6,5) -75.0895 estimate D2E/DX2 ! ! D14 D(27,1,6,7) 51.7704 estimate D2E/DX2 ! ! D15 D(27,1,6,17) 170.3868 estimate D2E/DX2 ! ! D16 D(31,1,6,5) 164.6749 estimate D2E/DX2 ! ! D17 D(31,1,6,7) -68.4651 estimate D2E/DX2 ! ! D18 D(31,1,6,17) 50.1513 estimate D2E/DX2 ! ! D19 D(2,1,27,28) -69.6104 estimate D2E/DX2 ! ! D20 D(2,1,27,29) 50.9732 estimate D2E/DX2 ! ! D21 D(2,1,27,30) 169.9702 estimate D2E/DX2 ! ! D22 D(6,1,27,28) 50.6546 estimate D2E/DX2 ! ! D23 D(6,1,27,29) 171.2382 estimate D2E/DX2 ! ! D24 D(6,1,27,30) -69.7648 estimate D2E/DX2 ! ! D25 D(31,1,27,28) 172.0163 estimate D2E/DX2 ! ! D26 D(31,1,27,29) -67.4001 estimate D2E/DX2 ! ! D27 D(31,1,27,30) 51.5969 estimate D2E/DX2 ! ! D28 D(2,1,31,32) 179.564 estimate D2E/DX2 ! ! D29 D(2,1,31,33) -60.6664 estimate D2E/DX2 ! ! D30 D(2,1,31,34) 59.279 estimate D2E/DX2 ! ! D31 D(6,1,31,32) 61.643 estimate D2E/DX2 ! ! D32 D(6,1,31,33) -178.5874 estimate D2E/DX2 ! ! D33 D(6,1,31,34) -58.642 estimate D2E/DX2 ! ! D34 D(27,1,31,32) -61.0337 estimate D2E/DX2 ! ! D35 D(27,1,31,33) 58.7359 estimate D2E/DX2 ! ! D36 D(27,1,31,34) 178.6813 estimate D2E/DX2 ! ! D37 D(1,2,3,4) 45.0839 estimate D2E/DX2 ! ! D38 D(1,2,3,23) -76.4199 estimate D2E/DX2 ! ! D39 D(1,2,3,24) 165.879 estimate D2E/DX2 ! ! D40 D(25,2,3,4) -75.3253 estimate D2E/DX2 ! ! D41 D(25,2,3,23) 163.1709 estimate D2E/DX2 ! ! D42 D(25,2,3,24) 45.4698 estimate D2E/DX2 ! ! D43 D(26,2,3,4) 168.5738 estimate D2E/DX2 ! ! D44 D(26,2,3,23) 47.07 estimate D2E/DX2 ! ! D45 D(26,2,3,24) -70.6312 estimate D2E/DX2 ! ! D46 D(2,3,4,5) -14.5793 estimate D2E/DX2 ! ! D47 D(2,3,4,22) 165.9582 estimate D2E/DX2 ! ! D48 D(23,3,4,5) 108.3824 estimate D2E/DX2 ! ! D49 D(23,3,4,22) -71.0802 estimate D2E/DX2 ! ! D50 D(24,3,4,5) -135.3476 estimate D2E/DX2 ! ! D51 D(24,3,4,22) 45.1898 estimate D2E/DX2 ! ! D52 D(3,4,5,6) 1.1317 estimate D2E/DX2 ! ! D53 D(3,4,5,18) 177.1129 estimate D2E/DX2 ! ! D54 D(22,4,5,6) -179.4221 estimate D2E/DX2 ! ! D55 D(22,4,5,18) -3.4409 estimate D2E/DX2 ! ! D56 D(4,5,6,1) -18.0883 estimate D2E/DX2 ! ! D57 D(4,5,6,7) -145.2891 estimate D2E/DX2 ! ! D58 D(4,5,6,17) 98.6392 estimate D2E/DX2 ! ! D59 D(18,5,6,1) 165.7905 estimate D2E/DX2 ! ! D60 D(18,5,6,7) 38.5897 estimate D2E/DX2 ! ! D61 D(18,5,6,17) -77.482 estimate D2E/DX2 ! ! D62 D(4,5,18,19) -2.9315 estimate D2E/DX2 ! ! D63 D(4,5,18,20) 116.9352 estimate D2E/DX2 ! ! D64 D(4,5,18,21) -122.7269 estimate D2E/DX2 ! ! D65 D(6,5,18,19) 173.2336 estimate D2E/DX2 ! ! D66 D(6,5,18,20) -66.8997 estimate D2E/DX2 ! ! D67 D(6,5,18,21) 53.4382 estimate D2E/DX2 ! ! D68 D(1,6,7,8) 106.1152 estimate D2E/DX2 ! ! D69 D(1,6,7,16) -73.4497 estimate D2E/DX2 ! ! D70 D(5,6,7,8) -125.7614 estimate D2E/DX2 ! ! D71 D(5,6,7,16) 54.6737 estimate D2E/DX2 ! ! D72 D(17,6,7,8) -12.2611 estimate D2E/DX2 ! ! D73 D(17,6,7,16) 168.174 estimate D2E/DX2 ! ! D74 D(6,7,8,9) -179.8437 estimate D2E/DX2 ! ! D75 D(6,7,8,15) 0.1267 estimate D2E/DX2 ! ! D76 D(16,7,8,9) -0.2978 estimate D2E/DX2 ! ! D77 D(16,7,8,15) 179.6726 estimate D2E/DX2 ! ! D78 D(7,8,9,10) 179.8561 estimate D2E/DX2 ! ! D79 D(7,8,9,14) -0.0833 estimate D2E/DX2 ! ! D80 D(15,8,9,10) -0.1143 estimate D2E/DX2 ! ! D81 D(15,8,9,14) 179.9462 estimate D2E/DX2 ! ! D82 D(8,9,10,11) 68.0155 estimate D2E/DX2 ! ! D83 D(8,9,10,12) -172.5364 estimate D2E/DX2 ! ! D84 D(8,9,10,13) -53.0517 estimate D2E/DX2 ! ! D85 D(14,9,10,11) -112.0427 estimate D2E/DX2 ! ! D86 D(14,9,10,12) 7.4054 estimate D2E/DX2 ! ! D87 D(14,9,10,13) 126.8901 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= 194 maximum allowed number of steps= 204. 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 1.543287 3 6 0 1.419654 0.000000 2.121372 4 6 0 2.310173 0.988356 1.419957 5 6 0 2.012348 1.569639 0.245907 6 6 0 0.710161 1.290932 -0.478183 7 6 0 0.904788 1.303857 -1.978591 8 6 0 0.184383 2.068067 -2.816135 9 6 0 0.386126 2.050231 -4.159226 10 6 0 -0.505211 2.964901 -4.984775 11 1 0 -0.258492 4.031780 -4.779036 12 1 0 -0.360221 2.783770 -6.074523 13 1 0 -1.581143 2.787650 -4.755162 14 8 0 1.216818 1.358981 -4.705036 15 1 0 -0.593982 2.728813 -2.399979 16 1 0 1.686080 0.629792 -2.368793 17 1 0 0.060515 2.155770 -0.205789 18 6 0 2.932876 2.602947 -0.362412 19 1 0 3.806230 2.836065 0.287961 20 1 0 3.339764 2.250412 -1.336580 21 1 0 2.380961 3.555429 -0.530873 22 1 0 3.265028 1.226270 1.918382 23 1 0 1.883576 -1.010984 2.046600 24 1 0 1.371482 0.257335 3.206213 25 1 0 -0.536261 0.910851 1.902132 26 1 0 -0.564190 -0.877206 1.940208 27 6 0 0.690506 -1.274343 -0.531489 28 1 0 1.786674 -1.270882 -0.339668 29 1 0 0.267726 -2.188216 -0.055474 30 1 0 0.551267 -1.394972 -1.629403 31 6 0 -1.464967 -0.009547 -0.490725 32 1 0 -1.528119 -0.002088 -1.602465 33 1 0 -2.002195 -0.918660 -0.135975 34 1 0 -2.028974 0.876530 -0.120110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543287 0.000000 3 C 2.552575 1.532841 0.000000 4 C 2.886178 2.515742 1.503947 0.000000 5 C 2.563938 2.862953 2.516430 1.343496 0.000000 6 C 1.549030 2.501435 2.987905 2.500905 1.515808 7 C 2.536435 3.862940 4.332993 3.691175 2.499144 8 C 3.498787 4.828608 5.493794 4.860991 3.600831 9 C 4.653139 6.072166 6.687118 5.996400 4.720250 10 C 5.821843 7.187591 7.936817 7.270055 5.970334 11 H 6.257895 7.502921 8.166214 7.368037 6.038948 12 H 6.691708 8.118507 8.836856 8.156086 6.859375 13 H 5.734333 7.066927 8.003905 7.517439 6.277533 14 O 5.046270 6.509148 6.963320 6.232843 5.018873 15 H 3.682273 4.832037 5.651882 5.104432 3.890676 16 H 2.975010 4.306259 4.541938 3.856512 2.797573 17 H 2.166415 2.776738 3.451128 3.011124 2.087398 18 C 3.938075 4.359906 3.903122 2.484250 1.511672 19 H 4.755373 4.909836 4.135264 2.633178 2.196274 20 H 4.243209 4.950960 4.550671 3.201771 2.174799 21 H 4.311830 4.755227 4.538677 3.224998 2.163938 22 H 3.980494 3.507826 2.224937 1.103076 2.117612 23 H 2.959479 2.196195 1.114856 2.138231 3.149395 24 H 3.496711 2.170831 1.115985 2.146217 3.300949 25 H 2.176082 1.116241 2.168714 2.888025 3.110062 26 H 2.202773 1.115952 2.176683 3.465971 3.936528 27 C 1.543771 2.530897 3.032042 3.398716 3.231074 28 H 2.218720 2.890132 2.794023 2.911098 2.909018 29 H 2.205231 2.723234 3.294524 4.054516 4.154035 30 H 2.214677 3.509388 4.094919 4.251188 3.800061 31 C 1.545001 2.506676 3.891553 4.347206 3.889495 32 H 2.214282 3.497271 4.749351 4.984827 4.292052 33 H 2.207081 2.769953 4.201024 4.965295 4.738566 34 H 2.213474 2.766212 4.205423 4.605704 4.116631 6 7 8 9 10 6 C 0.000000 7 C 1.513033 0.000000 8 C 2.519206 1.343309 0.000000 9 C 3.772481 2.362468 1.358276 0.000000 10 C 4.958696 3.712722 2.445987 1.520735 0.000000 11 H 5.191133 4.078881 2.811634 2.173990 1.114194 12 H 5.890102 4.535091 3.380224 2.182538 1.114173 13 H 5.077675 4.011339 2.719322 2.183821 1.114347 14 O 4.257654 2.744796 2.266423 1.210695 2.371206 15 H 2.731591 2.110540 1.102554 2.125097 2.597073 16 H 2.227988 1.103195 2.126933 2.629293 4.134955 17 H 1.115430 2.140416 2.614755 3.968227 4.879902 18 C 2.583650 2.900485 3.723045 4.605130 5.772148 19 H 3.544017 3.987893 4.831460 5.664991 6.812258 20 H 2.927842 2.690215 3.489808 4.090401 5.348239 21 H 2.814657 3.056886 3.501374 4.405671 5.340033 22 H 3.503577 4.556660 5.710923 6.775272 8.055502 23 H 3.612513 4.745384 6.001166 7.079948 8.423431 24 H 3.883355 5.309916 6.399737 7.644286 8.828657 25 H 2.713656 4.158255 4.911264 6.236108 7.186763 26 H 3.489042 4.719313 5.644271 6.831990 7.919637 27 C 2.565904 2.964310 4.080131 4.930103 6.263600 28 H 2.782258 3.176959 4.455200 5.251700 6.691159 29 H 3.532549 4.037177 5.073868 5.900783 7.172869 30 H 2.926540 2.744191 3.679072 4.277464 5.602067 31 C 2.534282 3.091037 3.527657 4.596426 5.474025 32 H 2.818831 2.786754 2.948085 3.796496 4.614043 33 H 3.515150 4.096993 4.570002 5.541204 6.390138 34 H 2.793350 3.499073 3.686090 4.850231 5.508912 11 12 13 14 15 11 H 0.000000 12 H 1.801711 0.000000 13 H 1.815994 1.797604 0.000000 14 O 3.053828 2.528353 3.142005 0.000000 15 H 2.733164 3.682382 2.554375 3.235541 0.000000 16 H 4.600451 4.749674 4.585396 2.491978 3.099282 17 H 4.953359 5.917215 4.877613 4.713293 2.360342 18 C 5.633201 6.595861 6.301328 4.832255 4.075077 19 H 6.605009 7.605475 7.379649 5.815226 5.157363 20 H 5.288782 6.035102 6.015867 4.080202 4.102932 21 H 5.023993 6.232302 5.842291 4.858318 3.609313 22 H 8.071027 8.913740 8.394014 6.934150 5.983129 23 H 8.752555 9.240531 8.526304 7.186507 6.316363 24 H 8.981506 9.773112 8.860248 7.989081 6.434334 25 H 7.379387 8.195476 6.995264 6.850458 4.670811 26 H 8.327054 8.813641 7.700217 7.234072 5.642827 27 C 6.862739 6.949643 6.284870 4.962852 4.600699 28 H 7.211720 7.344244 6.878260 5.128095 5.090184 29 H 7.827981 7.832235 7.089755 5.924678 5.515109 30 H 6.326573 6.168612 5.640201 4.181714 4.348676 31 C 6.014774 6.340495 5.101297 5.179310 3.449997 32 H 5.289107 5.396693 4.210101 4.360406 2.994406 33 H 7.007522 7.188213 5.937247 6.035396 4.518057 34 H 5.898796 6.471270 5.033551 5.638215 3.269244 16 17 18 19 20 16 H 0.000000 17 H 3.106390 0.000000 18 C 3.077890 2.911178 0.000000 19 H 4.052286 3.838876 1.113587 0.000000 20 H 2.535063 3.470032 1.113033 1.788774 0.000000 21 H 3.524225 2.729321 1.113648 1.794259 1.808739 22 H 4.607464 3.955373 2.684695 2.354275 3.413096 23 H 4.714535 4.292451 4.468206 4.646418 4.919664 24 H 5.596283 4.118792 4.546970 4.592825 5.336990 25 H 4.822716 2.519781 4.475071 5.016893 5.225633 26 H 5.089425 3.767560 5.444539 5.968155 5.979983 27 C 2.827116 3.502663 4.482208 5.222517 4.482258 28 H 2.782091 3.839205 4.039907 4.619474 3.975605 29 H 3.912076 4.351522 5.491127 6.154864 5.547978 30 H 2.436014 3.856849 4.822933 5.672102 4.598944 31 C 3.723572 2.663997 5.116894 6.040643 5.376646 32 H 3.364165 3.021724 5.312666 6.331201 5.370358 33 H 4.581108 3.702940 6.066952 6.929320 6.326214 34 H 4.349607 2.451481 5.259199 6.168946 5.673685 21 22 23 24 25 21 H 0.000000 22 H 3.493623 0.000000 23 H 5.267152 2.632519 0.000000 24 H 5.085498 2.486536 1.793203 0.000000 25 H 4.628551 3.814387 3.093530 2.401498 0.000000 26 H 5.867573 4.368982 2.453727 2.576195 1.788681 27 C 5.117063 4.345468 2.852948 4.096362 3.493213 28 H 4.866520 3.676967 2.402334 3.883440 3.896364 29 H 6.138503 4.953649 2.900958 4.223458 3.752710 30 H 5.390827 5.179014 3.928803 5.175525 4.355603 31 C 5.244218 5.450127 4.318985 4.667335 2.726792 32 H 5.393065 6.072848 5.096391 5.621243 3.754922 33 H 6.275784 6.046878 4.457731 4.892329 3.106437 34 H 5.176171 5.683680 4.854419 4.796971 2.513729 26 27 28 29 30 26 H 0.000000 27 C 2.800226 0.000000 28 H 3.298390 1.112830 0.000000 29 H 2.528553 1.113776 1.797072 0.000000 30 H 3.775507 1.113263 1.790264 1.785185 0.000000 31 C 2.733801 2.499487 3.490981 2.817493 2.698367 32 H 3.774324 2.772710 3.767273 3.224499 2.502937 33 H 2.525888 2.744737 3.810653 2.602075 2.996225 34 H 3.076702 3.491570 4.383920 3.830363 3.754375 31 32 33 34 31 C 0.000000 32 H 1.113557 0.000000 33 H 1.113978 1.793165 0.000000 34 H 1.113819 1.794492 1.795460 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.266267 -1.111475 -0.007856 2 6 0 -2.702164 -0.984636 -0.559077 3 6 0 -3.439740 0.226707 0.022499 4 6 0 -2.577919 1.459230 0.024910 5 6 0 -1.246942 1.448006 -0.157728 6 6 0 -0.484369 0.163015 -0.412587 7 6 0 0.888627 0.206580 0.221648 8 6 0 2.027871 -0.019747 -0.453169 9 6 0 3.243086 0.025148 0.151934 10 6 0 4.446137 -0.255055 -0.735077 11 1 0 4.581072 0.568739 -1.473037 12 1 0 5.378356 -0.328406 -0.129299 13 1 0 4.323876 -1.218684 -1.281192 14 8 0 3.400112 0.269543 1.327263 15 1 0 1.973792 -0.249189 -1.530228 16 1 0 0.913638 0.433005 1.301067 17 1 0 -0.353727 0.142946 -1.520158 18 6 0 -0.460747 2.738258 -0.205678 19 1 0 -1.109832 3.639798 -0.128290 20 1 0 0.269083 2.791971 0.632955 21 1 0 0.095987 2.811746 -1.167374 22 1 0 -3.095472 2.417814 0.198208 23 1 0 -3.777586 0.027936 1.066172 24 1 0 -4.355225 0.422213 -0.585026 25 1 0 -2.652335 -0.878570 -1.669150 26 1 0 -3.288971 -1.911670 -0.355081 27 6 0 -1.300182 -1.311279 1.522555 28 1 0 -1.631693 -0.394915 2.059926 29 1 0 -1.992881 -2.136663 1.804343 30 1 0 -0.299902 -1.584025 1.928024 31 6 0 -0.606828 -2.358195 -0.638616 32 1 0 0.438960 -2.497111 -0.282191 33 1 0 -1.168989 -3.284673 -0.380622 34 1 0 -0.572431 -2.287948 -1.749686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1548643 0.4082686 0.3463347 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 917.7988575218 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.32D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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) = -582.614198455 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11610 -10.25214 -10.21229 -10.20501 -10.20267 Alpha occ. eigenvalues -- -10.19164 -10.18836 -10.18641 -10.18550 -10.18318 Alpha occ. eigenvalues -- -10.18277 -10.18022 -10.17978 -10.17969 -1.02829 Alpha occ. eigenvalues -- -0.86008 -0.80516 -0.78623 -0.76022 -0.72730 Alpha occ. eigenvalues -- -0.69014 -0.68243 -0.67071 -0.63051 -0.58519 Alpha occ. eigenvalues -- -0.55421 -0.53225 -0.49531 -0.47826 -0.46484 Alpha occ. eigenvalues -- -0.45719 -0.45171 -0.43956 -0.43479 -0.42070 Alpha occ. eigenvalues -- -0.41164 -0.40566 -0.39593 -0.38669 -0.38604 Alpha occ. eigenvalues -- -0.37475 -0.37313 -0.36536 -0.36095 -0.35747 Alpha occ. eigenvalues -- -0.35326 -0.34653 -0.32210 -0.31082 -0.30387 Alpha occ. eigenvalues -- -0.26249 -0.23604 -0.23318 Alpha virt. eigenvalues -- -0.05606 0.02268 0.07771 0.08303 0.09605 Alpha virt. eigenvalues -- 0.11253 0.11414 0.11862 0.12301 0.13126 Alpha virt. eigenvalues -- 0.13963 0.14610 0.14907 0.15716 0.16531 Alpha virt. eigenvalues -- 0.16812 0.17900 0.18212 0.18936 0.19435 Alpha virt. eigenvalues -- 0.20107 0.20464 0.20693 0.22833 0.23471 Alpha virt. eigenvalues -- 0.23936 0.24772 0.25432 0.26972 0.27278 Alpha virt. eigenvalues -- 0.28605 0.31049 0.33740 0.34735 0.37548 Alpha virt. eigenvalues -- 0.41871 0.43964 0.49345 0.50540 0.51812 Alpha virt. eigenvalues -- 0.52162 0.52963 0.54077 0.54986 0.55271 Alpha virt. eigenvalues -- 0.56313 0.58365 0.59543 0.59978 0.61729 Alpha virt. eigenvalues -- 0.62240 0.63249 0.63612 0.64987 0.67708 Alpha virt. eigenvalues -- 0.68550 0.69489 0.70746 0.71946 0.72450 Alpha virt. eigenvalues -- 0.72977 0.73616 0.74722 0.76335 0.78539 Alpha virt. eigenvalues -- 0.79548 0.81024 0.81722 0.82320 0.83325 Alpha virt. eigenvalues -- 0.84232 0.84644 0.86053 0.86409 0.87364 Alpha virt. eigenvalues -- 0.87790 0.88658 0.89404 0.90001 0.90403 Alpha virt. eigenvalues -- 0.90734 0.91145 0.92064 0.92544 0.93054 Alpha virt. eigenvalues -- 0.95140 0.95452 0.96181 0.96345 0.98027 Alpha virt. eigenvalues -- 0.99292 1.00014 1.02394 1.04423 1.05822 Alpha virt. eigenvalues -- 1.07416 1.09761 1.13686 1.16966 1.19094 Alpha virt. eigenvalues -- 1.20167 1.24255 1.25843 1.31763 1.34730 Alpha virt. eigenvalues -- 1.36198 1.37406 1.39998 1.42029 1.43891 Alpha virt. eigenvalues -- 1.47326 1.48957 1.50619 1.52916 1.55729 Alpha virt. eigenvalues -- 1.59600 1.64581 1.66056 1.68413 1.71767 Alpha virt. eigenvalues -- 1.73061 1.76634 1.78723 1.80615 1.82083 Alpha virt. eigenvalues -- 1.82843 1.83680 1.84181 1.85979 1.86803 Alpha virt. eigenvalues -- 1.87761 1.89164 1.91816 1.93110 1.93876 Alpha virt. eigenvalues -- 1.95197 1.95838 1.97309 2.00231 2.02732 Alpha virt. eigenvalues -- 2.03142 2.05760 2.09191 2.09732 2.11308 Alpha virt. eigenvalues -- 2.13579 2.14202 2.16181 2.18457 2.18676 Alpha virt. eigenvalues -- 2.21515 2.23213 2.23737 2.25310 2.26571 Alpha virt. eigenvalues -- 2.27160 2.28891 2.34483 2.35312 2.35574 Alpha virt. eigenvalues -- 2.38895 2.40697 2.42831 2.43436 2.44119 Alpha virt. eigenvalues -- 2.45417 2.48909 2.55073 2.62733 2.65234 Alpha virt. eigenvalues -- 2.67735 2.70686 2.71680 2.73185 2.74399 Alpha virt. eigenvalues -- 2.77955 2.81180 2.90883 2.95526 2.96815 Alpha virt. eigenvalues -- 3.02494 3.08130 3.25006 3.99220 4.12458 Alpha virt. eigenvalues -- 4.17983 4.19237 4.22113 4.26402 4.31311 Alpha virt. eigenvalues -- 4.32666 4.39230 4.40783 4.53521 4.55057 Alpha virt. eigenvalues -- 4.60083 4.75912 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.816656 0.375608 -0.030212 -0.019629 -0.022807 0.355530 2 C 0.375608 5.092909 0.355625 -0.038253 -0.017038 -0.041085 3 C -0.030212 0.355625 5.074795 0.346879 -0.023485 -0.031778 4 C -0.019629 -0.038253 0.346879 4.997956 0.698611 -0.031885 5 C -0.022807 -0.017038 -0.023485 0.698611 4.680202 0.351788 6 C 0.355530 -0.041085 -0.031778 -0.031885 0.351788 5.166043 7 C -0.039137 0.005364 0.000220 0.001883 -0.040398 0.323103 8 C -0.002684 -0.000041 0.000008 -0.000183 -0.001262 -0.016416 9 C -0.000198 0.000005 -0.000000 0.000006 -0.000173 0.006122 10 C 0.000005 -0.000000 -0.000000 -0.000000 0.000002 -0.000155 11 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000001 12 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000001 13 H -0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000005 14 O 0.000006 0.000000 -0.000000 0.000000 0.000007 0.000900 15 H -0.000249 -0.000037 0.000001 -0.000013 0.000126 -0.006342 16 H -0.005011 -0.000082 -0.000025 0.000584 -0.000701 -0.044823 17 H -0.032371 -0.007420 0.001169 -0.003065 -0.044949 0.355219 18 C 0.005218 -0.000199 0.007999 -0.053335 0.359501 -0.075808 19 H -0.000069 -0.000002 0.000099 -0.004479 -0.027204 0.004247 20 H -0.000192 0.000040 -0.000237 -0.000035 -0.027730 -0.004505 21 H 0.000163 -0.000043 -0.000151 -0.000543 -0.035954 0.000299 22 H -0.000038 0.004494 -0.055346 0.352449 -0.032768 0.006546 23 H -0.009346 -0.028558 0.358073 -0.035479 -0.004615 0.001830 24 H 0.005141 -0.032947 0.365288 -0.033214 0.001343 0.000108 25 H -0.038309 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5.021338 0.518077 0.005349 0.014324 -0.000514 -0.000262 8 C 0.518077 5.383867 0.263116 -0.162530 0.004307 0.006068 9 C 0.005349 0.263116 4.421810 0.334142 -0.021206 -0.018324 10 C 0.014324 -0.162530 0.334142 5.420918 0.347586 0.346411 11 H -0.000514 0.004307 -0.021206 0.347586 0.551398 -0.021792 12 H -0.000262 0.006068 -0.018324 0.346411 -0.021792 0.535691 13 H -0.000467 0.006448 -0.024167 0.344854 -0.024548 -0.024383 14 O 0.004896 -0.122730 0.633217 -0.097050 0.001217 0.006456 15 H -0.057308 0.356608 -0.037443 -0.003607 0.000889 0.000077 16 H 0.360866 -0.052523 -0.005657 0.000904 -0.000023 -0.000005 17 H -0.053786 -0.004484 0.000392 -0.000015 -0.000001 0.000000 18 C -0.004886 0.001912 -0.000084 -0.000000 0.000001 -0.000000 19 H 0.000385 0.000046 -0.000000 0.000000 -0.000000 -0.000000 20 H 0.006627 -0.000868 0.000162 0.000001 -0.000000 0.000000 21 H -0.001445 0.000578 0.000001 -0.000002 0.000000 0.000000 22 H -0.000097 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000044 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0.000000 0.000007 0.000126 -0.000701 -0.044949 0.359501 6 C -0.000005 0.000900 -0.006342 -0.044823 0.355219 -0.075808 7 C -0.000467 0.004896 -0.057308 0.360866 -0.053786 -0.004886 8 C 0.006448 -0.122730 0.356608 -0.052523 -0.004484 0.001912 9 C -0.024167 0.633217 -0.037443 -0.005657 0.000392 -0.000084 10 C 0.344854 -0.097050 -0.003607 0.000904 -0.000015 -0.000000 11 H -0.024548 0.001217 0.000889 -0.000023 -0.000001 0.000001 12 H -0.024383 0.006456 0.000077 -0.000005 0.000000 -0.000000 13 H 0.563614 0.002054 0.001279 -0.000028 0.000000 -0.000000 14 O 0.002054 8.024171 0.003844 0.014947 -0.000005 -0.000011 15 H 0.001279 0.003844 0.600637 0.005185 0.006764 -0.000014 16 H -0.000028 0.014947 0.005185 0.541076 0.004616 -0.001517 17 H 0.000000 -0.000005 0.006764 0.004616 0.631068 -0.001023 18 C -0.000000 -0.000011 -0.000014 -0.001517 -0.001023 5.213715 19 H -0.000000 -0.000000 0.000000 -0.000016 -0.000140 0.360464 20 H -0.000000 0.000005 -0.000007 0.001230 -0.000218 0.357394 21 H 0.000000 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0.000099 -0.000237 -0.000151 -0.055346 0.358073 0.365288 4 C -0.004479 -0.000035 -0.000543 0.352449 -0.035479 -0.033214 5 C -0.027204 -0.027730 -0.035954 -0.032768 -0.004615 0.001343 6 C 0.004247 -0.004505 0.000299 0.006546 0.001830 0.000108 7 C 0.000385 0.006627 -0.001445 -0.000097 0.000044 -0.000006 8 C 0.000046 -0.000868 0.000578 -0.000000 -0.000001 0.000000 9 C -0.000000 0.000162 0.000001 -0.000000 0.000000 0.000000 10 C 0.000000 0.000001 -0.000002 0.000000 0.000000 -0.000000 11 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 0.000000 12 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 14 O -0.000000 0.000005 -0.000001 0.000000 -0.000000 0.000000 15 H 0.000000 -0.000007 0.000154 0.000000 -0.000000 0.000000 16 H -0.000016 0.001230 0.000249 -0.000007 -0.000013 0.000001 17 H -0.000140 -0.000218 0.003718 -0.000246 -0.000102 0.000124 18 C 0.360464 0.357394 0.360814 -0.014296 -0.000225 -0.000153 19 H 0.564776 -0.028383 -0.027936 0.007135 -0.000004 -0.000010 20 H -0.028383 0.569207 -0.033057 0.000307 0.000030 -0.000003 21 H -0.027936 -0.033057 0.583831 0.000160 -0.000007 0.000016 22 H 0.007135 0.000307 0.000160 0.616561 0.001606 -0.003199 23 H -0.000004 0.000030 -0.000007 0.001606 0.601983 -0.036764 24 H -0.000010 -0.000003 0.000016 -0.003199 -0.036764 0.603329 25 H -0.000000 0.000003 -0.000010 -0.000038 0.005139 -0.006330 26 H -0.000000 0.000000 -0.000001 -0.000144 -0.004713 -0.001225 27 C -0.000001 0.000062 -0.000004 -0.000043 0.005858 0.000039 28 H 0.000009 -0.000082 0.000011 -0.000022 -0.001087 0.000107 29 H -0.000000 -0.000001 0.000000 -0.000002 0.000379 -0.000031 30 H -0.000000 -0.000004 0.000000 0.000002 -0.000058 -0.000001 31 C 0.000001 -0.000004 0.000005 0.000007 -0.000049 -0.000123 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000002 0.000002 33 H -0.000000 -0.000000 0.000000 -0.000000 -0.000010 -0.000002 34 H 0.000000 -0.000000 0.000000 -0.000000 -0.000003 -0.000001 25 26 27 28 29 30 1 C -0.038309 -0.031130 0.373646 -0.026632 -0.028837 -0.027611 2 C 0.366834 0.358398 -0.059996 -0.006140 -0.005735 0.005247 3 C -0.037787 -0.032236 -0.002863 0.001868 -0.000689 -0.000030 4 C -0.002213 0.004168 -0.005605 0.003928 0.000140 0.000061 5 C 0.000668 0.000582 -0.006639 0.007317 0.000025 -0.000134 6 C -0.005657 0.004917 -0.058422 -0.007243 0.005262 -0.005822 7 C 0.000141 -0.000115 -0.008491 -0.000688 0.000155 0.003988 8 C -0.000012 -0.000002 -0.000010 0.000119 -0.000010 0.000272 9 C 0.000000 -0.000000 -0.000007 -0.000006 -0.000001 0.000079 10 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 14 O -0.000000 0.000000 -0.000007 -0.000001 -0.000000 0.000007 15 H -0.000004 0.000000 0.000042 0.000000 0.000001 -0.000009 16 H -0.000003 0.000002 0.002879 0.001125 -0.000012 0.000482 17 H 0.004116 -0.000162 0.006161 0.000110 -0.000123 -0.000081 18 C -0.000083 0.000009 0.000080 -0.000213 0.000003 -0.000001 19 H -0.000000 -0.000000 -0.000001 0.000009 -0.000000 -0.000000 20 H 0.000003 0.000000 0.000062 -0.000082 -0.000001 -0.000004 21 H -0.000010 -0.000001 -0.000004 0.000011 0.000000 0.000000 22 H -0.000038 -0.000144 -0.000043 -0.000022 -0.000002 0.000002 23 H 0.005139 -0.004713 0.005858 -0.001087 0.000379 -0.000058 24 H -0.006330 -0.001225 0.000039 0.000107 -0.000031 -0.000001 25 H 0.614120 -0.034783 0.006293 -0.000104 0.000012 -0.000159 26 H -0.034783 0.610980 -0.006512 -0.000223 0.004699 -0.000063 27 C 0.006293 -0.006512 5.194401 0.361827 0.364827 0.366520 28 H -0.000104 -0.000223 0.361827 0.568535 -0.028739 -0.030142 29 H 0.000012 0.004699 0.364827 -0.028739 0.578239 -0.029905 30 H -0.000159 -0.000063 0.366520 -0.030142 -0.029905 0.568158 31 C -0.005763 -0.004979 -0.064070 0.005589 -0.003571 -0.006006 32 H -0.000047 -0.000057 -0.005148 -0.000027 -0.000155 0.004453 33 H -0.000182 0.004486 -0.004176 -0.000021 0.003521 -0.000121 34 H 0.004744 -0.000208 0.005768 -0.000180 -0.000066 0.000046 31 32 33 34 1 C 0.368236 -0.026281 -0.027414 -0.028823 2 C -0.057457 0.005220 -0.005224 -0.005231 3 C 0.004689 -0.000174 0.000063 0.000039 4 C 0.000658 -0.000000 -0.000020 -0.000029 5 C 0.004366 0.000044 -0.000070 0.000034 6 C -0.049742 -0.006022 0.004707 -0.005094 7 C -0.006512 0.006269 0.000128 -0.000705 8 C -0.001344 0.003601 0.000014 0.000371 9 C -0.000125 0.000160 0.000000 0.000012 10 C -0.000001 -0.000022 0.000000 -0.000001 11 H 0.000000 0.000000 -0.000000 0.000000 12 H 0.000000 -0.000000 -0.000000 -0.000000 13 H -0.000000 0.000024 -0.000000 -0.000000 14 O 0.000001 -0.000027 -0.000000 0.000000 15 H 0.000397 -0.000029 0.000001 0.000322 16 H 0.000213 0.000036 0.000006 -0.000003 17 H -0.007967 -0.000046 0.000096 0.005542 18 C -0.000163 -0.000001 0.000002 0.000001 19 H 0.000001 -0.000000 -0.000000 0.000000 20 H -0.000004 0.000000 -0.000000 -0.000000 21 H 0.000005 -0.000000 0.000000 0.000000 22 H 0.000007 -0.000000 -0.000000 -0.000000 23 H -0.000049 0.000002 -0.000010 -0.000003 24 H -0.000123 0.000002 -0.000002 -0.000001 25 H -0.005763 -0.000047 -0.000182 0.004744 26 H -0.004979 -0.000057 0.004486 -0.000208 27 C -0.064070 -0.005148 -0.004176 0.005768 28 H 0.005589 -0.000027 -0.000021 -0.000180 29 H -0.003571 -0.000155 0.003521 -0.000066 30 H -0.006006 0.004453 -0.000121 0.000046 31 C 5.191019 0.359981 0.363299 0.360462 32 H 0.359981 0.571844 -0.029069 -0.030184 33 H 0.363299 -0.029069 0.579721 -0.029545 34 H 0.360462 -0.030184 -0.029545 0.591210 Mulliken charges: 1 1 C 0.096776 2 C -0.264257 3 C -0.301802 4 C -0.179345 5 C 0.181309 6 C -0.195822 7 C -0.058344 8 C -0.180312 9 C 0.442817 10 C -0.545762 11 H 0.162685 12 H 0.170063 13 H 0.155325 14 O -0.471898 15 H 0.128734 16 H 0.176049 17 H 0.137108 18 C -0.515099 19 H 0.151083 20 H 0.160255 21 H 0.149155 22 H 0.116982 23 H 0.146091 24 H 0.138510 25 H 0.129416 26 H 0.128313 27 C -0.466409 28 H 0.151003 29 H 0.140612 30 H 0.150831 31 C -0.451049 32 H 0.145651 33 H 0.139808 34 H 0.131522 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096776 2 C -0.006529 3 C -0.017201 4 C -0.062362 5 C 0.181309 6 C -0.058714 7 C 0.117705 8 C -0.051578 9 C 0.442817 10 C -0.057689 14 O -0.471898 18 C -0.054606 27 C -0.023963 31 C -0.034068 Electronic spatial extent (au): = 3431.7749 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9356 Y= -0.4330 Z= -2.3219 Tot= 3.0538 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.9240 YY= -85.4307 ZZ= -89.1992 XY= -1.4555 XZ= -9.1900 YZ= -0.6673 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7393 YY= 2.7539 ZZ= -1.0146 XY= -1.4555 XZ= -9.1900 YZ= -0.6673 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3559 YYY= 5.2558 ZZZ= -2.0190 XYY= 1.9873 XXY= -6.1457 XXZ= -28.4183 XZZ= -4.6442 YZZ= -1.0655 YYZ= 3.5441 XYZ= -2.8794 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3134.8613 YYYY= -1061.8267 ZZZZ= -417.9589 XXXY= -25.7607 XXXZ= -88.3405 YYYX= -3.1849 YYYZ= -0.8027 ZZZX= -2.2686 ZZZY= 1.4134 XXYY= -687.3113 XXZZ= -636.2774 YYZZ= -251.9316 XXYZ= -12.1252 YYXZ= -0.7610 ZZXY= 1.6485 N-N= 9.177988575218D+02 E-N=-3.185845261428D+03 KE= 5.769486291739D+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 -0.012380207 -0.011070262 0.002138935 2 6 -0.005449821 -0.000127561 0.007995974 3 6 0.003531744 -0.001785549 0.008977763 4 6 0.004448920 0.001553929 -0.000177051 5 6 0.014702977 -0.001135892 0.011756832 6 6 -0.002917100 0.013504249 -0.004268434 7 6 0.003526827 -0.004708829 0.013249925 8 6 -0.015591450 0.003201973 0.098027070 9 6 -0.009120215 0.016713330 -0.086552531 10 6 -0.008676788 0.006785333 -0.017273374 11 1 -0.005343773 -0.009147130 -0.000115796 12 1 0.000832572 0.001145622 0.013733308 13 1 0.009969697 0.005071901 0.000297058 14 8 0.024633320 -0.019816399 -0.016692667 15 1 0.006453923 -0.004803607 -0.002495364 16 1 -0.008363223 0.007820042 -0.001119790 17 1 -0.000286076 -0.007202868 -0.005699004 18 6 0.006486815 0.004734948 -0.002715269 19 1 -0.010379301 -0.004137218 -0.004781846 20 1 -0.004705907 0.006862177 0.006577840 21 1 0.006067687 -0.007700777 -0.002202327 22 1 -0.007441668 -0.000247704 -0.004507247 23 1 -0.005326772 0.006754961 0.003637301 24 1 0.002033691 -0.005217633 -0.009395826 25 1 0.004715104 -0.008508608 -0.003491041 26 1 0.004428586 0.008582817 -0.006051733 27 6 0.008159595 -0.010247064 -0.005607109 28 1 -0.010742656 -0.000042502 -0.001442366 29 1 0.003285665 0.009752587 -0.003428696 30 1 0.000897489 0.002146719 0.010638941 31 6 -0.010223647 0.000639932 -0.005086635 32 1 0.001017210 -0.000036408 0.011305044 33 1 0.006279276 0.008550197 -0.002624306 34 1 0.005477506 -0.007884705 -0.002607577 ------------------------------------------------------------------- Cartesian Forces: Max 0.098027070 RMS 0.015141445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107230072 RMS 0.009213635 Search for a local minimum. Step number 1 out of a maximum of 194 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 0.00488 0.00492 0.00554 Eigenvalues --- 0.00594 0.00612 0.01067 0.01219 0.01393 Eigenvalues --- 0.01538 0.01644 0.02641 0.02740 0.02839 Eigenvalues --- 0.02924 0.03309 0.04026 0.04544 0.04702 Eigenvalues --- 0.04876 0.05182 0.05223 0.05299 0.05360 Eigenvalues --- 0.05365 0.05672 0.06360 0.06931 0.06995 Eigenvalues --- 0.07097 0.07174 0.07192 0.08169 0.08330 Eigenvalues --- 0.09339 0.10704 0.12546 0.14724 0.15999 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 0.17128 Eigenvalues --- 0.19239 0.22000 0.22000 0.22608 0.24934 Eigenvalues --- 0.25000 0.25000 0.26736 0.27100 0.28080 Eigenvalues --- 0.28187 0.28411 0.30296 0.30325 0.31048 Eigenvalues --- 0.31183 0.31220 0.31948 0.31975 0.31978 Eigenvalues --- 0.32032 0.32091 0.32144 0.32160 0.32162 Eigenvalues --- 0.32182 0.32199 0.32203 0.32217 0.32223 Eigenvalues --- 0.32226 0.32257 0.32281 0.32302 0.33331 Eigenvalues --- 0.33344 0.33401 0.53298 0.53890 0.56470 Eigenvalues --- 0.99628 RFO step: Lambda=-3.10753778D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04666511 RMS(Int)= 0.00022561 Iteration 2 RMS(Cart)= 0.00030057 RMS(Int)= 0.00002879 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00002879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91639 -0.00019 0.00000 0.00081 0.00081 2.91720 R2 2.92724 0.00904 0.00000 0.03055 0.03056 2.95780 R3 2.91730 -0.00067 0.00000 -0.00214 -0.00214 2.91517 R4 2.91963 -0.00274 0.00000 -0.00878 -0.00878 2.91085 R5 2.89665 0.00111 0.00000 0.00151 0.00151 2.89816 R6 2.10939 -0.01033 0.00000 -0.02947 -0.02947 2.07992 R7 2.10884 -0.01114 0.00000 -0.03174 -0.03174 2.07710 R8 2.84205 0.00172 0.00000 0.00322 0.00321 2.84525 R9 2.10677 -0.00859 0.00000 -0.02439 -0.02439 2.08238 R10 2.10891 -0.01042 0.00000 -0.02971 -0.02971 2.07919 R11 2.53884 -0.00338 0.00000 -0.00588 -0.00589 2.53295 R12 2.08451 -0.00853 0.00000 -0.02341 -0.02341 2.06111 R13 2.86446 0.01013 0.00000 0.03133 0.03133 2.89579 R14 2.85665 -0.00045 0.00000 -0.00131 -0.00131 2.85533 R15 2.85922 -0.00124 0.00000 -0.00364 -0.00364 2.85558 R16 2.10786 -0.00681 0.00000 -0.01938 -0.01938 2.08848 R17 2.53849 0.00473 0.00000 0.00793 0.00793 2.54642 R18 2.08474 -0.01030 0.00000 -0.02828 -0.02828 2.05646 R19 2.56677 0.10723 0.00000 0.19011 0.19011 2.75688 R20 2.08352 -0.00838 0.00000 -0.02295 -0.02295 2.06058 R21 2.87377 0.00603 0.00000 0.01804 0.01804 2.89182 R22 2.28788 0.03574 0.00000 0.03479 0.03479 2.32267 R23 2.10552 -0.00996 0.00000 -0.02825 -0.02825 2.07727 R24 2.10548 -0.01351 0.00000 -0.03830 -0.03830 2.06718 R25 2.10581 -0.01037 0.00000 -0.02942 -0.02942 2.07639 R26 2.10437 -0.01180 0.00000 -0.03340 -0.03340 2.07098 R27 2.10333 -0.00965 0.00000 -0.02727 -0.02727 2.07605 R28 2.10449 -0.00926 0.00000 -0.02621 -0.02621 2.07827 R29 2.10294 -0.01083 0.00000 -0.03059 -0.03059 2.07236 R30 2.10473 -0.01071 0.00000 -0.03034 -0.03034 2.07439 R31 2.10376 -0.01084 0.00000 -0.03064 -0.03064 2.07312 R32 2.10432 -0.01134 0.00000 -0.03211 -0.03211 2.07221 R33 2.10511 -0.01084 0.00000 -0.03072 -0.03072 2.07439 R34 2.10481 -0.00991 0.00000 -0.02808 -0.02808 2.07673 A1 1.88462 -0.00057 0.00000 -0.00429 -0.00428 1.88034 A2 1.92227 -0.00056 0.00000 -0.00229 -0.00234 1.91993 A3 1.89402 0.00071 0.00000 0.00231 0.00230 1.89632 A4 1.95691 0.00001 0.00000 -0.00451 -0.00454 1.95237 A5 1.91964 -0.00016 0.00000 0.00135 0.00136 1.92099 A6 1.88564 0.00060 0.00000 0.00762 0.00763 1.89327 A7 1.95750 0.00202 0.00000 0.01278 0.01280 1.97030 A8 1.89808 -0.00068 0.00000 -0.00403 -0.00408 1.89401 A9 1.93444 -0.00216 0.00000 -0.01679 -0.01686 1.91758 A10 1.90044 -0.00011 0.00000 -0.00015 -0.00015 1.90029 A11 1.91144 0.00052 0.00000 0.00805 0.00812 1.91957 A12 1.85897 0.00035 0.00000 -0.00042 -0.00050 1.85847 A13 1.95251 -0.00055 0.00000 -0.00401 -0.00403 1.94848 A14 1.93918 -0.00122 0.00000 -0.00731 -0.00729 1.93189 A15 1.90353 0.00143 0.00000 0.00938 0.00937 1.91291 A16 1.89470 0.00181 0.00000 0.01540 0.01542 1.91012 A17 1.90434 0.00040 0.00000 0.00649 0.00647 1.91081 A18 1.86739 -0.00193 0.00000 -0.02053 -0.02054 1.84685 A19 2.16595 0.00244 0.00000 0.00746 0.00743 2.17338 A20 2.03037 0.00031 0.00000 0.00429 0.00429 2.03466 A21 2.08683 -0.00274 0.00000 -0.01169 -0.01169 2.07514 A22 2.12743 -0.00017 0.00000 0.00126 0.00125 2.12868 A23 2.10880 0.00185 0.00000 0.00572 0.00573 2.11452 A24 2.04494 -0.00169 0.00000 -0.00700 -0.00699 2.03795 A25 1.98189 -0.00285 0.00000 -0.00905 -0.00902 1.97288 A26 1.95219 0.00202 0.00000 0.00468 0.00463 1.95681 A27 1.87943 -0.00090 0.00000 -0.01066 -0.01064 1.86879 A28 1.94081 0.00063 0.00000 -0.00038 -0.00037 1.94044 A29 1.81432 0.00298 0.00000 0.03129 0.03133 1.84565 A30 1.88648 -0.00190 0.00000 -0.01514 -0.01520 1.87127 A31 2.15816 0.00727 0.00000 0.02894 0.02894 2.18710 A32 2.02265 0.00169 0.00000 0.01342 0.01341 2.03606 A33 2.10236 -0.00896 0.00000 -0.04235 -0.04235 2.06001 A34 2.12869 0.00653 0.00000 0.02602 0.02601 2.15470 A35 2.07625 -0.00396 0.00000 -0.01663 -0.01663 2.05961 A36 2.07825 -0.00257 0.00000 -0.00938 -0.00938 2.06887 A37 2.02844 0.00159 0.00000 0.00566 0.00565 2.03409 A38 2.15939 0.00000 0.00000 0.00002 0.00000 2.15939 A39 2.09535 -0.00159 0.00000 -0.00567 -0.00569 2.08966 A40 1.92399 0.00140 0.00000 0.00410 0.00411 1.92810 A41 1.93575 -0.00327 0.00000 -0.01294 -0.01292 1.92284 A42 1.93734 0.00125 0.00000 0.00555 0.00556 1.94290 A43 1.88331 0.00150 0.00000 0.00980 0.00982 1.89313 A44 1.90504 -0.00364 0.00000 -0.02697 -0.02698 1.87807 A45 1.87688 0.00276 0.00000 0.02053 0.02055 1.89743 A46 1.96671 -0.00497 0.00000 -0.02406 -0.02394 1.94277 A47 1.93726 0.00404 0.00000 0.02077 0.02080 1.95806 A48 1.92167 0.00348 0.00000 0.01669 0.01671 1.93837 A49 1.86583 0.00123 0.00000 0.00931 0.00943 1.87526 A50 1.87337 0.00092 0.00000 0.00557 0.00567 1.87904 A51 1.89618 -0.00497 0.00000 -0.02976 -0.02983 1.86635 A52 1.95916 0.00040 0.00000 0.00238 0.00238 1.96154 A53 1.93948 -0.00220 0.00000 -0.01248 -0.01250 1.92698 A54 1.95307 -0.00103 0.00000 -0.00473 -0.00475 1.94833 A55 1.87841 0.00077 0.00000 0.00281 0.00281 1.88122 A56 1.86872 0.00069 0.00000 0.00532 0.00533 1.87405 A57 1.85992 0.00160 0.00000 0.00781 0.00777 1.86769 A58 1.95071 0.00008 0.00000 0.00152 0.00152 1.95222 A59 1.94032 -0.00181 0.00000 -0.01044 -0.01046 1.92987 A60 1.94931 -0.00064 0.00000 -0.00351 -0.00353 1.94578 A61 1.87135 0.00099 0.00000 0.00546 0.00546 1.87681 A62 1.87355 0.00064 0.00000 0.00507 0.00508 1.87863 A63 1.87451 0.00092 0.00000 0.00278 0.00274 1.87724 D1 -1.06786 -0.00027 0.00000 0.00084 0.00082 -1.06704 D2 1.03504 0.00041 0.00000 0.00604 0.00602 1.04105 D3 3.07297 -0.00082 0.00000 -0.00647 -0.00641 3.06655 D4 1.07423 -0.00098 0.00000 -0.00891 -0.00893 1.06530 D5 -3.10606 -0.00030 0.00000 -0.00371 -0.00373 -3.10979 D6 -1.06812 -0.00152 0.00000 -0.01622 -0.01616 -1.08429 D7 3.13508 -0.00015 0.00000 0.00037 0.00034 3.13542 D8 -1.04521 0.00053 0.00000 0.00557 0.00554 -1.03967 D9 0.99272 -0.00070 0.00000 -0.00695 -0.00689 0.98583 D10 0.81021 -0.00103 0.00000 -0.00730 -0.00729 0.80292 D11 3.02433 -0.00082 0.00000 -0.01135 -0.01136 3.01297 D12 -1.18861 -0.00254 0.00000 -0.03389 -0.03390 -1.22251 D13 -1.31056 0.00005 0.00000 0.00131 0.00131 -1.30925 D14 0.90356 0.00026 0.00000 -0.00275 -0.00276 0.90081 D15 2.97381 -0.00146 0.00000 -0.02528 -0.02530 2.94851 D16 2.87412 -0.00060 0.00000 -0.00628 -0.00627 2.86785 D17 -1.19494 -0.00040 0.00000 -0.01034 -0.01034 -1.20528 D18 0.87531 -0.00211 0.00000 -0.03287 -0.03288 0.84243 D19 -1.21493 0.00094 0.00000 0.00920 0.00919 -1.20574 D20 0.88965 0.00064 0.00000 0.00567 0.00565 0.89530 D21 2.96654 0.00050 0.00000 0.00401 0.00401 2.97055 D22 0.88409 -0.00016 0.00000 -0.00078 -0.00077 0.88332 D23 2.98867 -0.00045 0.00000 -0.00432 -0.00431 2.98436 D24 -1.21762 -0.00059 0.00000 -0.00598 -0.00595 -1.22358 D25 3.00225 0.00005 0.00000 0.00321 0.00320 3.00545 D26 -1.17635 -0.00025 0.00000 -0.00032 -0.00033 -1.17669 D27 0.90054 -0.00039 0.00000 -0.00199 -0.00198 0.89856 D28 3.13398 -0.00007 0.00000 -0.00205 -0.00204 3.13194 D29 -1.05883 -0.00000 0.00000 -0.00121 -0.00121 -1.06004 D30 1.03461 -0.00050 0.00000 -0.00716 -0.00714 1.02747 D31 1.07587 0.00029 0.00000 0.00101 0.00100 1.07687 D32 -3.11694 0.00036 0.00000 0.00185 0.00183 -3.11511 D33 -1.02350 -0.00014 0.00000 -0.00411 -0.00410 -1.02760 D34 -1.06524 -0.00001 0.00000 0.00084 0.00084 -1.06440 D35 1.02514 0.00007 0.00000 0.00168 0.00167 1.02680 D36 3.11858 -0.00044 0.00000 -0.00428 -0.00427 3.11431 D37 0.78686 0.00018 0.00000 -0.00069 -0.00069 0.78617 D38 -1.33378 -0.00090 0.00000 -0.01250 -0.01251 -1.34628 D39 2.89513 0.00130 0.00000 0.01119 0.01118 2.90632 D40 -1.31467 -0.00017 0.00000 -0.00367 -0.00367 -1.31834 D41 2.84787 -0.00125 0.00000 -0.01547 -0.01548 2.83239 D42 0.79360 0.00095 0.00000 0.00822 0.00821 0.80181 D43 2.94217 -0.00081 0.00000 -0.00755 -0.00751 2.93465 D44 0.82153 -0.00189 0.00000 -0.01936 -0.01933 0.80220 D45 -1.23275 0.00031 0.00000 0.00434 0.00436 -1.22839 D46 -0.25446 0.00099 0.00000 0.00587 0.00589 -0.24857 D47 2.89652 0.00054 0.00000 -0.00183 -0.00185 2.89466 D48 1.89163 0.00035 0.00000 0.00471 0.00472 1.89635 D49 -1.24058 -0.00010 0.00000 -0.00299 -0.00302 -1.24361 D50 -2.36226 -0.00073 0.00000 -0.00769 -0.00767 -2.36993 D51 0.78871 -0.00118 0.00000 -0.01539 -0.01541 0.77330 D52 0.01975 0.00017 0.00000 -0.00027 -0.00028 0.01947 D53 3.09120 -0.00018 0.00000 -0.00071 -0.00072 3.09048 D54 -3.13151 0.00065 0.00000 0.00775 0.00771 -3.12380 D55 -0.06006 0.00029 0.00000 0.00731 0.00727 -0.05279 D56 -0.31570 0.00018 0.00000 0.00096 0.00095 -0.31475 D57 -2.53577 -0.00077 0.00000 0.00230 0.00231 -2.53347 D58 1.72158 -0.00049 0.00000 0.00286 0.00280 1.72438 D59 2.89359 0.00038 0.00000 0.00091 0.00090 2.89449 D60 0.67352 -0.00057 0.00000 0.00225 0.00226 0.67577 D61 -1.35232 -0.00029 0.00000 0.00282 0.00275 -1.34956 D62 -0.05116 -0.00004 0.00000 -0.00066 -0.00065 -0.05182 D63 2.04090 0.00099 0.00000 0.00943 0.00936 2.05026 D64 -2.14199 -0.00033 0.00000 -0.00336 -0.00329 -2.14528 D65 3.02350 -0.00032 0.00000 -0.00079 -0.00078 3.02271 D66 -1.16762 0.00070 0.00000 0.00930 0.00923 -1.15839 D67 0.93267 -0.00061 0.00000 -0.00349 -0.00343 0.92925 D68 1.85206 0.00056 0.00000 0.00626 0.00630 1.85836 D69 -1.28194 0.00049 0.00000 0.00436 0.00437 -1.27757 D70 -2.19495 -0.00113 0.00000 -0.00245 -0.00242 -2.19737 D71 0.95424 -0.00121 0.00000 -0.00435 -0.00434 0.94989 D72 -0.21400 0.00168 0.00000 0.02616 0.02613 -0.18786 D73 2.93519 0.00161 0.00000 0.02426 0.02420 2.95939 D74 -3.13887 0.00020 0.00000 0.00335 0.00337 -3.13550 D75 0.00221 0.00035 0.00000 0.00581 0.00583 0.00804 D76 -0.00520 0.00033 0.00000 0.00558 0.00556 0.00036 D77 3.13588 0.00048 0.00000 0.00805 0.00802 -3.13928 D78 3.13908 0.00027 0.00000 0.00587 0.00588 -3.13822 D79 -0.00145 -0.00022 0.00000 -0.00511 -0.00511 -0.00657 D80 -0.00199 0.00013 0.00000 0.00340 0.00341 0.00141 D81 3.14065 -0.00037 0.00000 -0.00757 -0.00759 3.13307 D82 1.18709 -0.00154 0.00000 -0.02058 -0.02056 1.16653 D83 -3.01133 -0.00086 0.00000 -0.01398 -0.01397 -3.02530 D84 -0.92593 0.00127 0.00000 0.00696 0.00696 -0.91897 D85 -1.95551 -0.00107 0.00000 -0.01003 -0.01003 -1.96555 D86 0.12925 -0.00039 0.00000 -0.00343 -0.00344 0.12581 D87 2.21465 0.00174 0.00000 0.01751 0.01749 2.23214 Item Value Threshold Converged? Maximum Force 0.107230 0.000450 NO RMS Force 0.009214 0.000300 NO Maximum Displacement 0.219559 0.001800 NO RMS Displacement 0.046573 0.001200 NO Predicted change in Energy=-1.672491D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010944 -0.014171 0.026227 2 6 0 0.016397 -0.020780 1.569685 3 6 0 1.439610 -0.019430 2.141103 4 6 0 2.320625 0.976392 1.434622 5 6 0 2.017170 1.567698 0.270627 6 6 0 0.696629 1.295461 -0.457569 7 6 0 0.884748 1.319978 -1.956719 8 6 0 0.179009 2.078895 -2.817968 9 6 0 0.390028 2.065040 -4.261435 10 6 0 -0.498138 2.994623 -5.091376 11 1 0 -0.262640 4.046204 -4.874450 12 1 0 -0.337186 2.816500 -6.158611 13 1 0 -1.561835 2.838612 -4.864398 14 8 0 1.232682 1.366990 -4.821222 15 1 0 -0.587966 2.737874 -2.409931 16 1 0 1.651782 0.663803 -2.363338 17 1 0 0.031326 2.138771 -0.197550 18 6 0 2.929060 2.606587 -0.339468 19 1 0 3.785263 2.816670 0.311540 20 1 0 3.325961 2.289575 -1.313582 21 1 0 2.394788 3.553664 -0.504100 22 1 0 3.267575 1.219464 1.918158 23 1 0 1.889099 -1.022936 2.068825 24 1 0 1.405953 0.217451 3.215034 25 1 0 -0.513895 0.872836 1.932543 26 1 0 -0.540032 -0.889284 1.949455 27 6 0 0.684947 -1.278238 -0.519309 28 1 0 1.766982 -1.269191 -0.341133 29 1 0 0.274071 -2.177451 -0.042252 30 1 0 0.531786 -1.389737 -1.599875 31 6 0 -1.478844 -0.025104 -0.440511 32 1 0 -1.559596 -0.011141 -1.534011 33 1 0 -1.990702 -0.927822 -0.082612 34 1 0 -2.030334 0.843677 -0.054776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543714 0.000000 3 C 2.564534 1.533642 0.000000 4 C 2.898449 2.514371 1.505644 0.000000 5 C 2.583658 2.865992 2.520165 1.340378 0.000000 6 C 1.565201 2.510970 3.005671 2.513873 1.532388 7 C 2.552312 3.871330 4.346727 3.698782 2.510940 8 C 3.536446 4.866886 5.530322 4.887388 3.630369 9 C 4.782044 6.204209 6.814626 6.112072 4.840922 10 C 5.956514 7.329880 8.071440 7.389678 6.092124 11 H 6.369194 7.625294 8.285229 7.476724 6.149174 12 H 6.809652 8.240251 8.949009 8.252706 6.959713 13 H 5.870421 7.215564 8.139663 7.630139 6.386939 14 O 5.191529 6.651988 7.102038 6.361743 5.155835 15 H 3.720426 4.879833 5.694357 5.132574 3.916815 16 H 2.989035 4.314141 4.560900 3.869052 2.808613 17 H 2.164953 2.790521 3.480000 3.042369 2.118701 18 C 3.955468 4.362515 3.907385 2.484980 1.510976 19 H 4.744075 4.882459 4.110092 2.606358 2.165123 20 H 4.270511 4.960261 4.563405 3.207456 2.178017 21 H 4.335694 4.768017 4.547138 3.225908 2.164915 22 H 3.981199 3.497114 2.219464 1.090690 2.097412 23 H 2.966475 2.181850 1.101947 2.141433 3.156153 24 H 3.497104 2.166747 1.100261 2.140673 3.296404 25 H 2.161893 1.100647 2.157735 2.879784 3.106621 26 H 2.178202 1.099153 2.170797 3.453862 3.923584 27 C 1.542641 2.528252 3.038405 3.402447 3.240088 28 H 2.207046 2.876510 2.798316 2.915900 2.912866 29 H 2.183049 2.704804 3.283683 4.039340 4.142756 30 H 2.197942 3.490814 4.086172 4.243428 3.801522 31 C 1.540355 2.505324 3.896425 4.353743 3.907026 32 H 2.198334 3.480916 4.743603 4.984388 4.306124 33 H 2.183127 2.753408 4.187735 4.951320 4.734495 34 H 2.195541 2.752320 4.196111 4.600736 4.124608 6 7 8 9 10 6 C 0.000000 7 C 1.511106 0.000000 8 C 2.540311 1.347506 0.000000 9 C 3.893026 2.472161 1.458876 0.000000 10 C 5.078069 3.813514 2.542729 1.530283 0.000000 11 H 5.291089 4.154752 2.880013 2.174115 1.099245 12 H 5.990343 4.624781 3.459829 2.166289 1.093903 13 H 5.186725 4.092263 2.792057 2.184433 1.098777 14 O 4.397037 2.885939 2.372775 1.229105 2.391216 15 H 2.746353 2.093972 1.090411 2.199374 2.695206 16 H 2.223345 1.088230 2.092423 2.675493 4.182950 17 H 1.105175 2.119771 2.625259 4.080351 4.996233 18 C 2.591668 2.906901 3.739545 4.703380 5.871702 19 H 3.527784 3.974679 4.831480 5.744969 6.897151 20 H 2.938435 2.704304 3.494405 4.166528 5.421490 21 H 2.825843 3.062626 3.526840 4.511389 5.452031 22 H 3.501374 4.550015 5.719156 6.868962 8.152628 23 H 3.630374 4.764764 6.035438 7.201042 8.550331 24 H 3.892719 5.313591 6.431755 7.768093 8.962962 25 H 2.712309 4.157223 4.949955 6.372111 7.337416 26 H 3.477961 4.708401 5.661752 6.940331 8.041132 27 C 2.574466 2.976037 4.100018 5.026727 6.368738 28 H 2.781484 3.176830 4.457135 5.327463 6.773160 29 H 3.523090 4.033623 5.082334 5.984453 7.269134 30 H 2.922725 2.755807 3.693184 4.363425 5.698591 31 C 2.544969 3.113631 3.581563 4.739288 5.631260 32 H 2.820725 2.815204 3.006583 3.943399 4.776626 33 H 3.507896 4.102816 4.607621 5.664597 6.534603 34 H 2.793328 3.513112 3.747291 5.004584 5.686962 11 12 13 14 15 11 H 0.000000 12 H 1.779551 0.000000 13 H 1.773778 1.781921 0.000000 14 O 3.068715 2.520749 3.158617 0.000000 15 H 2.809167 3.757882 2.642532 3.317892 0.000000 16 H 4.627238 4.795227 4.616539 2.590620 3.052935 17 H 5.059457 6.010771 4.980703 4.839137 2.374253 18 C 5.729355 6.676440 6.379417 4.949789 4.083323 19 H 6.692665 7.671860 7.441926 5.912908 5.151479 20 H 5.351970 6.096770 6.066324 4.187662 4.089226 21 H 5.138528 6.323020 5.931135 4.976904 3.632427 22 H 8.160416 8.987715 8.482211 7.041434 5.991921 23 H 8.862010 9.348172 8.653905 7.322252 6.351283 24 H 9.104027 9.882247 8.997526 8.119905 6.478308 25 H 7.514556 8.323211 7.152682 6.993430 4.726620 26 H 8.426249 8.917103 7.833893 7.353595 5.671228 27 C 6.943692 7.043675 6.393456 5.079734 4.617782 28 H 7.274871 7.413733 6.958088 5.225526 5.087463 29 H 7.897599 7.919787 7.196146 6.026653 5.523534 30 H 6.395577 6.263355 5.737533 4.297426 4.352839 31 C 6.141215 6.486507 5.270534 5.336753 3.508038 32 H 5.413194 5.556686 4.383215 4.527893 3.044402 33 H 7.119610 7.326106 6.102084 6.173394 4.563049 34 H 6.050635 6.634424 5.227975 5.800012 3.348905 16 17 18 19 20 16 H 0.000000 17 H 3.080917 0.000000 18 C 3.082514 2.938683 0.000000 19 H 4.042468 3.848475 1.095915 0.000000 20 H 2.558905 3.481794 1.098601 1.769126 0.000000 21 H 3.515696 2.771615 1.099775 1.772526 1.766427 22 H 4.609854 3.974249 2.671250 2.323852 3.404803 23 H 4.748208 4.310936 4.478262 4.628829 4.947522 24 H 5.601597 4.150518 4.545581 4.565888 5.337460 25 H 4.815438 2.537155 4.474581 4.988878 5.223885 26 H 5.080976 3.755689 5.430920 5.926638 5.974819 27 C 2.847233 3.493809 4.490017 5.202936 4.509447 28 H 2.799830 3.827183 4.046243 4.603662 4.005108 29 H 3.918961 4.325831 5.479445 6.115135 5.557394 30 H 2.460547 3.829797 4.827644 5.650883 4.628899 31 C 3.738004 2.649905 5.134746 6.029268 5.404270 32 H 3.384713 2.989863 5.331741 6.322190 5.404678 33 H 4.582867 3.675024 6.063174 6.894806 6.335127 34 H 4.349689 2.438872 5.271100 6.152078 5.689034 21 22 23 24 25 21 H 0.000000 22 H 3.475281 0.000000 23 H 5.274555 2.636523 0.000000 24 H 5.093139 2.480233 1.756640 0.000000 25 H 4.645914 3.797352 3.063805 2.400027 0.000000 26 H 5.862840 4.352663 2.435732 2.571656 1.762395 27 C 5.125531 4.341628 2.865938 4.086839 3.475043 28 H 4.866275 3.680976 2.425584 3.871275 3.867853 29 H 6.128330 4.933894 2.897908 4.198408 3.718192 30 H 5.395249 5.164206 3.928894 5.150784 4.323270 31 C 5.274149 5.444333 4.316882 4.663034 2.714554 32 H 5.422702 6.060812 5.088974 5.603585 3.727184 33 H 6.284417 6.021910 4.437407 4.870666 3.079639 34 H 5.208419 5.665821 4.832792 4.784547 2.499975 26 27 28 29 30 26 H 0.000000 27 C 2.783282 0.000000 28 H 3.273139 1.096644 0.000000 29 H 2.507795 1.097719 1.772865 0.000000 30 H 3.741256 1.097047 1.767674 1.764398 0.000000 31 C 2.709264 2.501708 3.477501 2.804267 2.692393 32 H 3.734325 2.770041 3.751236 3.206334 2.505742 33 H 2.497043 2.733604 3.782004 2.586966 2.979664 34 H 3.039917 3.477221 4.354977 3.799691 3.733622 31 32 33 34 31 C 0.000000 32 H 1.096567 0.000000 33 H 1.097721 1.769948 0.000000 34 H 1.098960 1.772130 1.772161 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303987 -1.121507 -0.009981 2 6 0 -2.747638 -0.970650 -0.535500 3 6 0 -3.472254 0.246552 0.052213 4 6 0 -2.597335 1.471859 0.042100 5 6 0 -1.272351 1.457601 -0.159954 6 6 0 -0.507057 0.158030 -0.431342 7 6 0 0.872178 0.197841 0.184748 8 6 0 2.026240 -0.025726 -0.473986 9 6 0 3.337551 0.015943 0.164017 10 6 0 4.544781 -0.258093 -0.735576 11 1 0 4.665829 0.548274 -1.472772 12 1 0 5.456961 -0.318164 -0.134790 13 1 0 4.424782 -1.199458 -1.289420 14 8 0 3.509169 0.264560 1.355418 15 1 0 1.972533 -0.247348 -1.540287 16 1 0 0.925503 0.421219 1.248469 17 1 0 -0.374431 0.111365 -1.527537 18 6 0 -0.476856 2.740841 -0.219399 19 1 0 -1.128329 3.617747 -0.131940 20 1 0 0.269729 2.803768 0.584078 21 1 0 0.068609 2.823977 -1.170746 22 1 0 -3.093965 2.427521 0.214362 23 1 0 -3.804606 0.041672 1.082676 24 1 0 -4.388079 0.444844 -0.524431 25 1 0 -2.712112 -0.869309 -1.630896 26 1 0 -3.319219 -1.885674 -0.325346 27 6 0 -1.316849 -1.312112 1.520785 28 1 0 -1.626347 -0.404110 2.052173 29 1 0 -2.009137 -2.116767 1.800522 30 1 0 -0.327207 -1.593328 1.901623 31 6 0 -0.674061 -2.371821 -0.652320 32 1 0 0.360177 -2.523805 -0.321091 33 1 0 -1.242857 -3.271501 -0.383922 34 1 0 -0.665356 -2.299954 -1.748893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1479273 0.3937943 0.3357379 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 910.5901949804 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.41D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513766/Gau-21352.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.000009 -0.001700 0.001815 Ang= -0.28 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) = -582.630569257 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 -0.003465137 -0.004127473 0.000469041 2 6 0.000618562 0.001095003 0.001790789 3 6 0.000438798 0.000987537 -0.000126751 4 6 -0.000588507 -0.001149040 -0.000720900 5 6 0.002655606 0.000316401 0.001900855 6 6 0.000214429 0.005031344 -0.001982493 7 6 -0.001267851 0.000804588 -0.001350844 8 6 0.000266723 -0.002663414 0.022216548 9 6 0.003491213 0.000127106 -0.025489370 10 6 -0.000525525 -0.001132656 -0.000159649 11 1 -0.000888666 -0.000819141 0.001257382 12 1 0.001508263 -0.000854543 0.001849170 13 1 0.001072977 0.000993857 0.001338146 14 8 -0.003351514 0.001872920 0.007630508 15 1 -0.000289446 0.001022292 -0.003003346 16 1 0.000186267 -0.000238274 -0.001996977 17 1 -0.000948165 -0.001929887 -0.001535383 18 6 0.001217395 0.000089795 0.000311139 19 1 -0.000886205 -0.000589307 0.000161976 20 1 -0.001185111 0.000929109 0.000078540 21 1 0.000323655 -0.000733694 -0.000886903 22 1 -0.000422516 0.000590407 -0.000326927 23 1 -0.000733635 0.000351912 0.000960312 24 1 0.000483299 -0.001027563 -0.000782764 25 1 0.000397122 -0.000744964 -0.000309868 26 1 0.000153752 0.000448879 -0.001192228 27 6 0.002210329 -0.001590252 -0.001860682 28 1 -0.001066288 0.000317658 0.000352125 29 1 -0.000109757 0.000897863 0.000145059 30 1 -0.000132493 0.000692380 0.000854067 31 6 -0.001416473 0.001161341 -0.000628652 32 1 0.000645428 0.000129925 0.000801453 33 1 0.000721114 0.000450905 0.000080158 34 1 0.000672355 -0.000711017 0.000156469 ------------------------------------------------------------------- Cartesian Forces: Max 0.025489370 RMS 0.003687861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013618808 RMS 0.001599409 Search for a local minimum. Step number 2 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.64D-02 DEPred=-1.67D-02 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 5.0454D-01 8.2968D-01 Trust test= 9.79D-01 RLast= 2.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00488 0.00492 0.00551 Eigenvalues --- 0.00594 0.00612 0.01070 0.01223 0.01397 Eigenvalues --- 0.01505 0.01637 0.02641 0.02739 0.02839 Eigenvalues --- 0.02915 0.03293 0.04032 0.04516 0.04702 Eigenvalues --- 0.04833 0.05223 0.05235 0.05307 0.05444 Eigenvalues --- 0.05450 0.05683 0.06331 0.06937 0.06984 Eigenvalues --- 0.07084 0.07100 0.07201 0.08264 0.08401 Eigenvalues --- 0.09321 0.10700 0.12568 0.14738 0.15644 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 0.16153 0.17079 Eigenvalues --- 0.19234 0.21887 0.22319 0.22605 0.24689 Eigenvalues --- 0.24950 0.25012 0.26719 0.27110 0.28074 Eigenvalues --- 0.28188 0.28412 0.30133 0.30399 0.30988 Eigenvalues --- 0.31182 0.31225 0.31953 0.31975 0.32002 Eigenvalues --- 0.32019 0.32096 0.32147 0.32159 0.32167 Eigenvalues --- 0.32189 0.32200 0.32210 0.32219 0.32225 Eigenvalues --- 0.32251 0.32275 0.32297 0.32703 0.33334 Eigenvalues --- 0.33387 0.33873 0.49332 0.53901 0.57166 Eigenvalues --- 1.02177 RFO step: Lambda=-1.91422826D-03 EMin= 2.29985845D-03 Quartic linear search produced a step of 0.14295. Iteration 1 RMS(Cart)= 0.05887350 RMS(Int)= 0.00085205 Iteration 2 RMS(Cart)= 0.00145100 RMS(Int)= 0.00002879 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00002879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91720 0.00014 0.00012 0.00198 0.00209 2.91929 R2 2.95780 0.00200 0.00437 0.00773 0.01208 2.96988 R3 2.91517 0.00033 -0.00031 0.00149 0.00118 2.91635 R4 2.91085 -0.00072 -0.00126 -0.00221 -0.00347 2.90738 R5 2.89816 -0.00001 0.00022 -0.00192 -0.00171 2.89645 R6 2.07992 -0.00090 -0.00421 -0.00074 -0.00495 2.07497 R7 2.07710 -0.00084 -0.00454 -0.00035 -0.00489 2.07221 R8 2.84525 -0.00008 0.00046 -0.00275 -0.00227 2.84299 R9 2.08238 -0.00068 -0.00349 -0.00038 -0.00387 2.07851 R10 2.07919 -0.00100 -0.00425 -0.00107 -0.00532 2.07387 R11 2.53295 -0.00074 -0.00084 -0.00143 -0.00225 2.53070 R12 2.06111 -0.00038 -0.00335 0.00067 -0.00267 2.05843 R13 2.89579 0.00135 0.00448 0.00383 0.00831 2.90410 R14 2.85533 -0.00039 -0.00019 -0.00133 -0.00151 2.85382 R15 2.85558 -0.00226 -0.00052 -0.00796 -0.00848 2.84709 R16 2.08848 -0.00126 -0.00277 -0.00286 -0.00563 2.08285 R17 2.54642 -0.00510 0.00113 -0.01099 -0.00986 2.53656 R18 2.05646 0.00102 -0.00404 0.00585 0.00181 2.05827 R19 2.75688 0.01362 0.02717 0.01193 0.03911 2.79598 R20 2.06058 -0.00030 -0.00328 0.00090 -0.00238 2.05820 R21 2.89182 -0.00410 0.00258 -0.01685 -0.01427 2.87754 R22 2.32267 -0.00684 0.00497 -0.01112 -0.00615 2.31652 R23 2.07727 -0.00073 -0.00404 -0.00020 -0.00424 2.07303 R24 2.06718 -0.00144 -0.00548 -0.00190 -0.00737 2.05981 R25 2.07639 -0.00090 -0.00421 -0.00074 -0.00494 2.07144 R26 2.07098 -0.00071 -0.00477 0.00029 -0.00448 2.06650 R27 2.07605 -0.00077 -0.00390 -0.00042 -0.00432 2.07174 R28 2.07827 -0.00066 -0.00375 -0.00012 -0.00387 2.07440 R29 2.07236 -0.00099 -0.00437 -0.00093 -0.00530 2.06705 R30 2.07439 -0.00063 -0.00434 0.00031 -0.00403 2.07036 R31 2.07312 -0.00089 -0.00438 -0.00058 -0.00496 2.06815 R32 2.07221 -0.00084 -0.00459 -0.00030 -0.00488 2.06733 R33 2.07439 -0.00068 -0.00439 0.00016 -0.00423 2.07016 R34 2.07673 -0.00084 -0.00401 -0.00063 -0.00465 2.07209 A1 1.88034 -0.00022 -0.00061 0.00123 0.00057 1.88091 A2 1.91993 0.00006 -0.00033 0.00397 0.00364 1.92357 A3 1.89632 0.00020 0.00033 0.00022 0.00051 1.89683 A4 1.95237 -0.00025 -0.00065 -0.00717 -0.00781 1.94457 A5 1.92099 -0.00026 0.00019 -0.00557 -0.00533 1.91566 A6 1.89327 0.00048 0.00109 0.00741 0.00845 1.90172 A7 1.97030 0.00011 0.00183 0.00358 0.00541 1.97571 A8 1.89401 0.00001 -0.00058 0.00142 0.00081 1.89481 A9 1.91758 -0.00069 -0.00241 -0.01064 -0.01305 1.90452 A10 1.90029 0.00004 -0.00002 0.00109 0.00104 1.90132 A11 1.91957 0.00042 0.00116 0.00365 0.00485 1.92442 A12 1.85847 0.00010 -0.00007 0.00084 0.00073 1.85920 A13 1.94848 -0.00002 -0.00058 -0.00177 -0.00238 1.94610 A14 1.93189 -0.00025 -0.00104 -0.00043 -0.00145 1.93043 A15 1.91291 0.00027 0.00134 0.00197 0.00331 1.91621 A16 1.91012 0.00041 0.00220 0.00786 0.01007 1.92019 A17 1.91081 0.00011 0.00093 0.00163 0.00257 1.91338 A18 1.84685 -0.00054 -0.00294 -0.00962 -0.01256 1.83429 A19 2.17338 0.00072 0.00106 0.00150 0.00251 2.17589 A20 2.03466 0.00018 0.00061 0.00251 0.00309 2.03775 A21 2.07514 -0.00090 -0.00167 -0.00400 -0.00570 2.06944 A22 2.12868 -0.00028 0.00018 0.00207 0.00218 2.13087 A23 2.11452 0.00059 0.00082 0.00103 0.00183 2.11635 A24 2.03795 -0.00031 -0.00100 -0.00214 -0.00316 2.03479 A25 1.97288 -0.00040 -0.00129 0.00302 0.00158 1.97446 A26 1.95681 -0.00014 0.00066 -0.01026 -0.00961 1.94720 A27 1.86879 -0.00040 -0.00152 -0.00527 -0.00692 1.86187 A28 1.94044 0.00010 -0.00005 -0.00637 -0.00643 1.93401 A29 1.84565 0.00100 0.00448 0.02284 0.02737 1.87302 A30 1.87127 -0.00009 -0.00217 -0.00206 -0.00431 1.86696 A31 2.18710 0.00061 0.00414 0.00094 0.00508 2.19217 A32 2.03606 0.00147 0.00192 0.01018 0.01210 2.04816 A33 2.06001 -0.00208 -0.00605 -0.01112 -0.01717 2.04284 A34 2.15470 -0.00484 0.00372 -0.02689 -0.02318 2.13153 A35 2.05961 0.00568 -0.00238 0.03664 0.03426 2.09387 A36 2.06887 -0.00083 -0.00134 -0.00975 -0.01109 2.05778 A37 2.03409 0.00000 0.00081 -0.00044 0.00037 2.03445 A38 2.15939 -0.00595 0.00000 -0.02697 -0.02697 2.13242 A39 2.08966 0.00594 -0.00081 0.02738 0.02656 2.11622 A40 1.92810 -0.00042 0.00059 -0.00611 -0.00556 1.92254 A41 1.92284 -0.00227 -0.00185 -0.01147 -0.01332 1.90952 A42 1.94290 -0.00019 0.00080 -0.00252 -0.00175 1.94116 A43 1.89313 0.00160 0.00140 0.01224 0.01363 1.90676 A44 1.87807 -0.00063 -0.00386 -0.00967 -0.01358 1.86448 A45 1.89743 0.00203 0.00294 0.01840 0.02135 1.91878 A46 1.94277 -0.00095 -0.00342 -0.00252 -0.00592 1.93685 A47 1.95806 0.00029 0.00297 -0.00017 0.00280 1.96086 A48 1.93837 0.00037 0.00239 -0.00022 0.00217 1.94055 A49 1.87526 0.00078 0.00135 0.00805 0.00942 1.88468 A50 1.87904 0.00054 0.00081 0.00505 0.00588 1.88492 A51 1.86635 -0.00102 -0.00426 -0.01000 -0.01427 1.85208 A52 1.96154 -0.00046 0.00034 -0.00358 -0.00325 1.95829 A53 1.92698 -0.00071 -0.00179 -0.00480 -0.00660 1.92038 A54 1.94833 -0.00060 -0.00068 -0.00311 -0.00379 1.94453 A55 1.88122 0.00051 0.00040 0.00191 0.00229 1.88351 A56 1.87405 0.00067 0.00076 0.00548 0.00624 1.88028 A57 1.86769 0.00072 0.00111 0.00491 0.00600 1.87369 A58 1.95222 -0.00058 0.00022 -0.00344 -0.00322 1.94900 A59 1.92987 -0.00053 -0.00149 -0.00356 -0.00507 1.92480 A60 1.94578 -0.00034 -0.00050 -0.00241 -0.00293 1.94285 A61 1.87681 0.00063 0.00078 0.00453 0.00530 1.88211 A62 1.87863 0.00057 0.00073 0.00460 0.00532 1.88395 A63 1.87724 0.00035 0.00039 0.00087 0.00124 1.87848 D1 -1.06704 -0.00006 0.00012 0.00635 0.00650 -1.06054 D2 1.04105 0.00007 0.00086 0.01100 0.01187 1.05292 D3 3.06655 -0.00018 -0.00092 0.00696 0.00608 3.07263 D4 1.06530 -0.00047 -0.00128 0.00075 -0.00050 1.06480 D5 -3.10979 -0.00034 -0.00053 0.00541 0.00487 -3.10492 D6 -1.08429 -0.00059 -0.00231 0.00137 -0.00092 -1.08520 D7 3.13542 0.00026 0.00005 0.01218 0.01224 -3.13552 D8 -1.03967 0.00039 0.00079 0.01684 0.01762 -1.02206 D9 0.98583 0.00015 -0.00099 0.01280 0.01183 0.99766 D10 0.80292 -0.00006 -0.00104 -0.02494 -0.02596 0.77696 D11 3.01297 -0.00036 -0.00162 -0.03967 -0.04129 2.97168 D12 -1.22251 -0.00080 -0.00485 -0.05112 -0.05589 -1.27840 D13 -1.30925 0.00016 0.00019 -0.02626 -0.02606 -1.33531 D14 0.90081 -0.00014 -0.00039 -0.04100 -0.04139 0.85941 D15 2.94851 -0.00058 -0.00362 -0.05245 -0.05600 2.89252 D16 2.86785 -0.00010 -0.00090 -0.02707 -0.02798 2.83987 D17 -1.20528 -0.00040 -0.00148 -0.04181 -0.04332 -1.24860 D18 0.84243 -0.00084 -0.00470 -0.05326 -0.05792 0.78451 D19 -1.20574 0.00048 0.00131 0.02483 0.02616 -1.17958 D20 0.89530 0.00032 0.00081 0.02151 0.02235 0.91765 D21 2.97055 0.00037 0.00057 0.02250 0.02311 2.99366 D22 0.88332 0.00008 -0.00011 0.02438 0.02425 0.90757 D23 2.98436 -0.00008 -0.00062 0.02107 0.02044 3.00480 D24 -1.22358 -0.00002 -0.00085 0.02206 0.02120 -1.20238 D25 3.00545 -0.00008 0.00046 0.01783 0.01827 3.02373 D26 -1.17669 -0.00024 -0.00005 0.01451 0.01445 -1.16223 D27 0.89856 -0.00019 -0.00028 0.01551 0.01522 0.91378 D28 3.13194 -0.00032 -0.00029 -0.02659 -0.02691 3.10503 D29 -1.06004 -0.00027 -0.00017 -0.02555 -0.02576 -1.08580 D30 1.02747 -0.00041 -0.00102 -0.02841 -0.02945 0.99801 D31 1.07687 -0.00002 0.00014 -0.02501 -0.02486 1.05202 D32 -3.11511 0.00003 0.00026 -0.02397 -0.02370 -3.13881 D33 -1.02760 -0.00011 -0.00059 -0.02683 -0.02740 -1.05500 D34 -1.06440 0.00014 0.00012 -0.01742 -0.01728 -1.08169 D35 1.02680 0.00020 0.00024 -0.01638 -0.01613 1.01067 D36 3.11431 0.00006 -0.00061 -0.01924 -0.01983 3.09448 D37 0.78617 0.00011 -0.00010 0.00831 0.00819 0.79436 D38 -1.34628 -0.00022 -0.00179 -0.00023 -0.00203 -1.34832 D39 2.90632 0.00042 0.00160 0.01055 0.01213 2.91845 D40 -1.31834 -0.00000 -0.00052 0.00344 0.00292 -1.31542 D41 2.83239 -0.00034 -0.00221 -0.00510 -0.00731 2.82508 D42 0.80181 0.00031 0.00117 0.00569 0.00686 0.80866 D43 2.93465 -0.00038 -0.00107 -0.00024 -0.00130 2.93335 D44 0.80220 -0.00072 -0.00276 -0.00878 -0.01153 0.79067 D45 -1.22839 -0.00007 0.00062 0.00201 0.00263 -1.22575 D46 -0.24857 0.00015 0.00084 -0.00268 -0.00185 -0.25042 D47 2.89466 -0.00003 -0.00027 -0.01912 -0.01941 2.87525 D48 1.89635 0.00010 0.00067 0.00109 0.00176 1.89811 D49 -1.24361 -0.00007 -0.00043 -0.01534 -0.01579 -1.25940 D50 -2.36993 -0.00025 -0.00110 -0.00512 -0.00621 -2.37614 D51 0.77330 -0.00043 -0.00220 -0.02156 -0.02377 0.74953 D52 0.01947 -0.00006 -0.00004 -0.01538 -0.01541 0.00406 D53 3.09048 0.00003 -0.00010 0.00136 0.00132 3.09180 D54 -3.12380 0.00012 0.00110 0.00141 0.00246 -3.12134 D55 -0.05279 0.00021 0.00104 0.01815 0.01918 -0.03360 D56 -0.31475 0.00005 0.00014 0.02863 0.02877 -0.28598 D57 -2.53347 0.00047 0.00033 0.04535 0.04571 -2.48776 D58 1.72438 -0.00004 0.00040 0.03800 0.03847 1.76285 D59 2.89449 -0.00008 0.00013 0.01248 0.01259 2.90709 D60 0.67577 0.00034 0.00032 0.02920 0.02954 0.70531 D61 -1.34956 -0.00016 0.00039 0.02184 0.02229 -1.32727 D62 -0.05182 -0.00006 -0.00009 0.00145 0.00135 -0.05046 D63 2.05026 0.00049 0.00134 0.00988 0.01121 2.06147 D64 -2.14528 -0.00035 -0.00047 -0.00312 -0.00358 -2.14886 D65 3.02271 0.00003 -0.00011 0.01751 0.01740 3.04011 D66 -1.15839 0.00057 0.00132 0.02595 0.02725 -1.13114 D67 0.92925 -0.00027 -0.00049 0.01294 0.01247 0.94171 D68 1.85836 0.00025 0.00090 0.04325 0.04416 1.90252 D69 -1.27757 0.00024 0.00062 0.04232 0.04294 -1.23463 D70 -2.19737 -0.00032 -0.00035 0.03391 0.03357 -2.16379 D71 0.94989 -0.00032 -0.00062 0.03297 0.03235 0.98224 D72 -0.18786 0.00087 0.00374 0.05665 0.06039 -0.12748 D73 2.95939 0.00087 0.00346 0.05571 0.05916 3.01856 D74 -3.13550 0.00012 0.00048 0.00469 0.00516 -3.13034 D75 0.00804 0.00020 0.00083 0.00803 0.00889 0.01694 D76 0.00036 0.00014 0.00079 0.00570 0.00646 0.00682 D77 -3.13928 0.00022 0.00115 0.00904 0.01020 -3.12909 D78 -3.13822 0.00001 0.00084 0.00281 0.00359 -3.13464 D79 -0.00657 0.00005 -0.00073 -0.00002 -0.00073 -0.00730 D80 0.00141 -0.00006 0.00049 -0.00049 -0.00002 0.00139 D81 3.13307 -0.00002 -0.00108 -0.00333 -0.00435 3.12872 D82 1.16653 -0.00060 -0.00294 -0.02901 -0.03196 1.13457 D83 -3.02530 -0.00033 -0.00200 -0.02503 -0.02704 -3.05234 D84 -0.91897 0.00058 0.00099 -0.01122 -0.01029 -0.92926 D85 -1.96555 -0.00057 -0.00143 -0.02597 -0.02736 -1.99291 D86 0.12581 -0.00030 -0.00049 -0.02200 -0.02244 0.10337 D87 2.23214 0.00061 0.00250 -0.00819 -0.00569 2.22645 Item Value Threshold Converged? Maximum Force 0.013619 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.223314 0.001800 NO RMS Displacement 0.058939 0.001200 NO Predicted change in Energy=-1.024493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028309 -0.016317 0.040808 2 6 0 0.047806 -0.051054 1.583361 3 6 0 1.484572 -0.049343 2.117202 4 6 0 2.333273 0.974017 1.413079 5 6 0 1.994759 1.590543 0.273463 6 6 0 0.665377 1.307979 -0.443901 7 6 0 0.850655 1.320913 -1.939025 8 6 0 0.173272 2.092402 -2.803723 9 6 0 0.408611 2.032213 -4.263217 10 6 0 -0.424041 2.970338 -5.126535 11 1 0 -0.168797 4.014026 -4.905232 12 1 0 -0.224646 2.766967 -6.178670 13 1 0 -1.494294 2.854703 -4.919760 14 8 0 1.239647 1.280369 -4.760028 15 1 0 -0.573749 2.794774 -2.436453 16 1 0 1.594832 0.644235 -2.356923 17 1 0 -0.022147 2.133559 -0.197803 18 6 0 2.878099 2.653890 -0.334510 19 1 0 3.745745 2.852273 0.300840 20 1 0 3.243980 2.373304 -1.329153 21 1 0 2.331181 3.596576 -0.465761 22 1 0 3.281423 1.232002 1.883159 23 1 0 1.936289 -1.047092 2.016058 24 1 0 1.480061 0.154400 3.195559 25 1 0 -0.480509 0.826325 1.979288 26 1 0 -0.492447 -0.932094 1.949905 27 6 0 0.658786 -1.263074 -0.555154 28 1 0 1.739842 -1.258595 -0.388486 29 1 0 0.250956 -2.171096 -0.097465 30 1 0 0.488102 -1.336179 -1.633707 31 6 0 -1.508278 -0.012206 -0.379570 32 1 0 -1.619405 0.049228 -1.466158 33 1 0 -2.001135 -0.930941 -0.043266 34 1 0 -2.046131 0.834439 0.063396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544821 0.000000 3 C 2.569302 1.532738 0.000000 4 C 2.905332 2.510603 1.504443 0.000000 5 C 2.594018 2.863791 2.519701 1.339186 0.000000 6 C 1.571592 2.517570 3.012084 2.518289 1.536786 7 C 2.545683 3.864462 4.328098 3.681724 2.505350 8 C 3.546644 4.884327 5.524679 4.868039 3.610921 9 C 4.786648 6.217126 6.797081 6.086414 4.826220 10 C 5.981483 7.373884 8.076695 7.372559 6.075722 11 H 6.381748 7.659871 8.280046 7.444666 6.113356 12 H 6.816679 8.262240 8.926058 8.209279 6.923854 13 H 5.916004 7.287804 8.174714 7.634926 6.382880 14 O 5.131971 6.590278 7.008881 6.276712 5.099257 15 H 3.786365 4.964270 5.749910 5.156048 3.923143 16 H 2.969853 4.289820 4.528907 3.855770 2.823892 17 H 2.163085 2.819569 3.520583 3.080175 2.141230 18 C 3.964603 4.359531 3.906441 2.484527 1.510175 19 H 4.747621 4.873287 4.102615 2.600000 2.158394 20 H 4.277260 4.957397 4.565315 3.210487 2.177532 21 H 4.344744 4.766331 4.547656 3.226122 2.164210 22 H 3.988343 3.491760 2.219301 1.089275 2.091693 23 H 2.970480 2.178460 1.099900 2.146174 3.161831 24 H 3.500968 2.166275 1.097445 2.139388 3.296372 25 H 2.161536 1.098029 2.155773 2.873982 3.101745 26 H 2.167654 1.096566 2.171598 3.450526 3.919228 27 C 1.543266 2.532891 3.049024 3.417956 3.257999 28 H 2.203158 2.865192 2.793908 2.929565 2.936110 29 H 2.177196 2.713121 3.305812 4.063191 4.162735 30 H 2.193790 3.492125 4.088792 4.245535 3.804342 31 C 1.538520 2.505195 3.897742 4.352440 3.907240 32 H 2.192448 3.476955 4.741820 4.976836 4.296989 33 H 2.176155 2.760123 4.194638 4.953473 4.735543 34 H 2.189955 2.734769 4.179120 4.584790 4.116383 6 7 8 9 10 6 C 0.000000 7 C 1.506616 0.000000 8 C 2.535004 1.342290 0.000000 9 C 3.895846 2.470469 1.479571 0.000000 10 C 5.086977 3.808631 2.554019 1.522730 0.000000 11 H 5.284128 4.134068 2.868099 2.161750 1.097000 12 H 5.984009 4.606727 3.464628 2.147053 1.090003 13 H 5.204791 4.090975 2.799909 2.174531 1.096161 14 O 4.354251 2.847984 2.371431 1.225852 2.399621 15 H 2.777815 2.109176 1.089152 2.209885 2.699958 16 H 2.228026 1.089189 2.077896 2.639614 4.142144 17 H 1.102195 2.110458 2.613561 4.089427 5.015389 18 C 2.592216 2.908922 3.705182 4.681836 5.828188 19 H 3.525359 3.967821 4.793566 5.713106 6.845250 20 H 2.927078 2.684674 3.417969 4.094434 5.313279 21 H 2.830735 3.088868 3.519258 4.534774 5.450343 22 H 3.502096 4.530522 5.689266 6.831641 8.117148 23 H 3.634965 4.735898 6.016222 7.158576 8.528044 24 H 3.903860 5.302911 6.438550 7.765792 8.989570 25 H 2.723397 4.167709 4.990749 6.419780 7.422446 26 H 3.476893 4.690814 5.673423 6.942759 8.081439 27 C 2.573467 2.937500 4.068293 4.967015 6.323909 28 H 2.782957 3.138262 4.417770 5.255010 6.709350 29 H 3.520756 3.993133 5.050473 5.919979 7.223677 30 H 2.904934 2.699038 3.636375 4.273957 5.619425 31 C 2.543974 3.126287 3.624017 4.789241 5.710063 32 H 2.801730 2.818152 3.029411 3.983543 4.833233 33 H 3.504791 4.098470 4.635598 5.691673 6.599002 34 H 2.798904 3.554956 3.837784 5.116639 5.841971 11 12 13 14 15 11 H 0.000000 12 H 1.783233 0.000000 13 H 1.761017 1.790128 0.000000 14 O 3.078584 2.523227 3.158873 0.000000 15 H 2.783061 3.758568 2.649114 3.313733 0.000000 16 H 4.578182 4.735213 4.582249 2.511122 3.055141 17 H 5.071247 6.017723 4.998414 4.809777 2.398547 18 C 5.659067 6.617705 6.338980 4.914905 4.043917 19 H 6.616380 7.599693 7.396802 5.862063 5.114109 20 H 5.208392 5.975295 5.964515 4.121014 3.997349 21 H 5.112050 6.313306 5.918001 4.999699 3.600713 22 H 8.107153 8.924221 8.468786 6.950045 5.996971 23 H 8.828960 9.293559 8.665937 7.198452 6.394144 24 H 9.123500 9.879661 9.055210 8.038468 6.550517 25 H 7.593103 8.389508 7.262159 6.970185 4.835521 26 H 8.459417 8.934679 7.907960 7.274499 5.756413 27 C 6.888821 6.974641 6.375079 4.948481 4.639457 28 H 7.200307 7.320559 6.921799 5.080050 5.096731 29 H 7.845161 7.848039 7.180466 5.884693 5.550754 30 H 6.305480 6.164455 5.682564 4.145483 4.340127 31 C 6.203738 6.557521 5.369608 5.330127 3.603228 32 H 5.445284 5.615979 4.451260 4.532049 3.094009 33 H 7.172787 7.380624 6.194206 6.135178 4.652497 34 H 6.190429 6.783499 5.405353 5.853256 3.501438 16 17 18 19 20 16 H 0.000000 17 H 3.081316 0.000000 18 C 3.126602 2.949723 0.000000 19 H 4.070081 3.868101 1.093542 0.000000 20 H 2.601092 3.464826 1.096317 1.771456 0.000000 21 H 3.582600 2.783950 1.097727 1.772754 1.753580 22 H 4.600908 4.007091 2.665050 2.311841 3.409241 23 H 4.701079 4.342026 4.484355 4.628299 4.959798 24 H 5.575228 4.205782 4.545696 4.559742 5.339285 25 H 4.810709 2.580442 4.469218 4.978241 5.216392 26 H 5.038880 3.772539 5.425718 5.916343 5.969821 27 C 2.785746 3.482597 4.507398 5.215182 4.528305 28 H 2.741630 3.827228 4.075056 4.625803 4.042026 29 H 3.851914 4.314476 5.498960 6.132408 5.579141 30 H 2.381163 3.789625 4.829146 5.647818 4.631186 31 C 3.737664 2.616473 5.133264 6.022703 5.401511 32 H 3.388040 2.916229 5.319063 6.305884 5.391902 33 H 4.556882 3.651224 6.061581 6.888959 6.331096 34 H 4.376155 2.419183 5.264672 6.137903 5.682655 21 22 23 24 25 21 H 0.000000 22 H 3.465775 0.000000 23 H 5.280059 2.649777 0.000000 24 H 5.096887 2.475586 1.744405 0.000000 25 H 4.643077 3.784963 3.058096 2.403046 0.000000 26 H 5.858086 4.350846 2.432357 2.573501 1.758704 27 C 5.140146 4.364516 2.879199 4.092868 3.476633 28 H 4.891660 3.706739 2.421808 3.861272 3.857875 29 H 6.142396 4.968670 2.927578 4.214574 3.719204 30 H 5.393804 5.173640 3.937208 5.150497 4.320691 31 C 5.269932 5.441436 4.321465 4.662561 2.706225 32 H 5.402926 6.052685 5.096146 5.599049 3.711073 33 H 6.280596 6.024521 4.444954 4.877159 3.080749 34 H 5.202910 5.643795 4.817957 4.765178 2.474243 26 27 28 29 30 26 H 0.000000 27 C 2.776725 0.000000 28 H 3.249275 1.093837 0.000000 29 H 2.505893 1.095586 1.770348 0.000000 30 H 3.737250 1.094420 1.767328 1.764473 0.000000 31 C 2.702694 2.508319 3.479058 2.799159 2.703941 32 H 3.728607 2.782484 3.762488 3.209581 2.527649 33 H 2.499775 2.729015 3.771133 2.571544 2.981614 34 H 3.015541 3.478324 4.349549 3.786255 3.743538 31 32 33 34 31 C 0.000000 32 H 1.093982 0.000000 33 H 1.095483 1.769483 0.000000 34 H 1.096500 1.771493 1.769172 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.314355 -1.126023 -0.033524 2 6 0 -2.774888 -0.938503 -0.500591 3 6 0 -3.457868 0.281332 0.127761 4 6 0 -2.566522 1.492708 0.090107 5 6 0 -1.252382 1.463866 -0.166069 6 6 0 -0.506494 0.152782 -0.460046 7 6 0 0.868706 0.169802 0.155119 8 6 0 2.022242 -0.019712 -0.504564 9 6 0 3.333152 -0.000604 0.181206 10 6 0 4.561482 -0.220582 -0.691446 11 1 0 4.672987 0.607154 -1.402662 12 1 0 5.448873 -0.274479 -0.060781 13 1 0 4.467918 -1.137869 -1.284236 14 8 0 3.436508 0.196672 1.386657 15 1 0 2.012251 -0.189291 -1.580387 16 1 0 0.934934 0.347043 1.227747 17 1 0 -0.369705 0.090900 -1.551968 18 6 0 -0.441761 2.735446 -0.247341 19 1 0 -1.079815 3.614939 -0.123995 20 1 0 0.344535 2.778037 0.515441 21 1 0 0.068269 2.819546 -1.215742 22 1 0 -3.040755 2.456300 0.272083 23 1 0 -3.757320 0.066262 1.164030 24 1 0 -4.394764 0.496410 -0.401724 25 1 0 -2.781015 -0.827024 -1.592929 26 1 0 -3.343293 -1.849165 -0.276832 27 6 0 -1.266319 -1.339339 1.494174 28 1 0 -1.559903 -0.441850 2.046265 29 1 0 -1.945926 -2.149197 1.781528 30 1 0 -0.262691 -1.621905 1.826805 31 6 0 -0.729685 -2.366944 -0.730172 32 1 0 0.318982 -2.524581 -0.461391 33 1 0 -1.288675 -3.263558 -0.440872 34 1 0 -0.788796 -2.276429 -1.821331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1449461 0.3962022 0.3379041 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 911.4808208377 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.41D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513766/Gau-21352.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999971 -0.007098 -0.000802 0.002724 Ang= -0.88 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) = -582.631738015 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 0.000671793 -0.000354215 0.000625600 2 6 0.000516855 -0.000052224 -0.000423667 3 6 -0.000482180 0.000510227 -0.000988354 4 6 -0.000609801 -0.000659877 0.000183168 5 6 -0.001174720 0.000373795 -0.000729866 6 6 0.000907986 0.000406831 -0.000749482 7 6 0.000147693 0.000096019 -0.000817378 8 6 -0.000994583 0.000385638 0.005849389 9 6 0.003405350 -0.001455373 -0.005982645 10 6 0.001249742 -0.001502776 0.000946301 11 1 0.000337681 0.000616474 0.000396922 12 1 -0.000117029 0.000114978 -0.001151349 13 1 -0.000514291 -0.000490804 0.000202841 14 8 -0.002943934 0.002137682 0.001144363 15 1 -0.000606072 0.000412253 -0.000573567 16 1 0.000048386 -0.000012875 -0.000433419 17 1 0.000313002 0.000376369 0.000496630 18 6 -0.000249349 -0.000245048 0.000529920 19 1 0.000616678 0.000242307 0.000316765 20 1 0.000102810 -0.000516506 -0.000560611 21 1 -0.000537169 0.000704405 0.000103467 22 1 0.000676190 0.000031787 0.000157801 23 1 0.000404023 -0.000598597 -0.000376528 24 1 -0.000065808 0.000336450 0.000851215 25 1 -0.000265018 0.000645292 0.000090116 26 1 -0.000376665 -0.000815523 0.000506049 27 6 -0.000666956 0.000071263 0.000433753 28 1 0.000706735 0.000171388 0.000178901 29 1 -0.000268635 -0.000742679 0.000332099 30 1 -0.000186987 -0.000165924 -0.000400718 31 6 0.000658914 0.000130751 0.000316643 32 1 0.000021098 0.000073947 -0.000864945 33 1 -0.000521502 -0.000696096 0.000098490 34 1 -0.000204240 0.000470662 0.000292098 ------------------------------------------------------------------- Cartesian Forces: Max 0.005982645 RMS 0.001114514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004633563 RMS 0.000588506 Search for a local minimum. Step number 3 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.17D-03 DEPred=-1.02D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 8.4853D-01 7.5187D-01 Trust test= 1.14D+00 RLast= 2.51D-01 DXMaxT set to 7.52D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00233 0.00477 0.00490 0.00552 Eigenvalues --- 0.00597 0.00611 0.01071 0.01219 0.01365 Eigenvalues --- 0.01488 0.01635 0.02641 0.02742 0.02843 Eigenvalues --- 0.02958 0.03331 0.04097 0.04536 0.04693 Eigenvalues --- 0.04831 0.05265 0.05292 0.05341 0.05494 Eigenvalues --- 0.05507 0.05685 0.06292 0.06913 0.06942 Eigenvalues --- 0.07052 0.07119 0.07278 0.08318 0.08437 Eigenvalues --- 0.09313 0.10678 0.12559 0.14342 0.14881 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16112 0.16326 0.17074 Eigenvalues --- 0.19224 0.21052 0.22203 0.22599 0.24791 Eigenvalues --- 0.24995 0.25084 0.26874 0.27146 0.28076 Eigenvalues --- 0.28186 0.28403 0.29811 0.30413 0.31126 Eigenvalues --- 0.31181 0.31220 0.31953 0.31975 0.32003 Eigenvalues --- 0.32026 0.32100 0.32146 0.32161 0.32173 Eigenvalues --- 0.32191 0.32199 0.32210 0.32223 0.32227 Eigenvalues --- 0.32256 0.32275 0.32296 0.33214 0.33384 Eigenvalues --- 0.33410 0.34887 0.43696 0.53928 0.57329 Eigenvalues --- 1.02220 RFO step: Lambda=-2.65663324D-04 EMin= 2.29236168D-03 Quartic linear search produced a step of 0.06452. Iteration 1 RMS(Cart)= 0.01425500 RMS(Int)= 0.00008612 Iteration 2 RMS(Cart)= 0.00010674 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91929 -0.00014 0.00013 -0.00116 -0.00104 2.91825 R2 2.96988 0.00135 0.00078 0.00624 0.00702 2.97690 R3 2.91635 0.00014 0.00008 0.00055 0.00063 2.91698 R4 2.90738 0.00009 -0.00022 0.00006 -0.00016 2.90722 R5 2.89645 -0.00035 -0.00011 -0.00117 -0.00128 2.89517 R6 2.07497 0.00068 -0.00032 0.00161 0.00129 2.07626 R7 2.07221 0.00101 -0.00032 0.00268 0.00237 2.07458 R8 2.84299 -0.00029 -0.00015 -0.00084 -0.00099 2.84200 R9 2.07851 0.00074 -0.00025 0.00194 0.00169 2.08020 R10 2.07387 0.00090 -0.00034 0.00233 0.00199 2.07586 R11 2.53070 0.00036 -0.00015 0.00063 0.00049 2.53118 R12 2.05843 0.00066 -0.00017 0.00166 0.00149 2.05992 R13 2.90410 -0.00100 0.00054 -0.00255 -0.00201 2.90209 R14 2.85382 -0.00007 -0.00010 -0.00030 -0.00040 2.85341 R15 2.84709 0.00042 -0.00055 0.00104 0.00050 2.84759 R16 2.08285 0.00020 -0.00036 0.00014 -0.00022 2.08262 R17 2.53656 -0.00032 -0.00064 -0.00089 -0.00152 2.53504 R18 2.05827 0.00021 0.00012 0.00032 0.00043 2.05870 R19 2.79598 0.00463 0.00252 0.01356 0.01608 2.81207 R20 2.05820 0.00049 -0.00015 0.00112 0.00096 2.05916 R21 2.87754 -0.00152 -0.00092 -0.00565 -0.00657 2.87097 R22 2.31652 -0.00377 -0.00040 -0.00378 -0.00418 2.31235 R23 2.07303 0.00074 -0.00027 0.00187 0.00159 2.07462 R24 2.05981 0.00107 -0.00048 0.00266 0.00219 2.06199 R25 2.07144 0.00059 -0.00032 0.00132 0.00100 2.07244 R26 2.06650 0.00072 -0.00029 0.00169 0.00140 2.06789 R27 2.07174 0.00068 -0.00028 0.00164 0.00136 2.07310 R28 2.07440 0.00086 -0.00025 0.00229 0.00204 2.07644 R29 2.06705 0.00073 -0.00034 0.00172 0.00138 2.06843 R30 2.07036 0.00085 -0.00026 0.00220 0.00194 2.07230 R31 2.06815 0.00043 -0.00032 0.00078 0.00046 2.06861 R32 2.06733 0.00086 -0.00032 0.00216 0.00185 2.06917 R33 2.07016 0.00085 -0.00027 0.00217 0.00190 2.07206 R34 2.07209 0.00058 -0.00030 0.00131 0.00101 2.07310 A1 1.88091 0.00009 0.00004 -0.00092 -0.00090 1.88001 A2 1.92357 -0.00043 0.00023 -0.00431 -0.00407 1.91950 A3 1.89683 0.00021 0.00003 0.00103 0.00106 1.89789 A4 1.94457 0.00055 -0.00050 0.00719 0.00669 1.95126 A5 1.91566 -0.00039 -0.00034 -0.00292 -0.00325 1.91241 A6 1.90172 -0.00003 0.00055 -0.00021 0.00033 1.90206 A7 1.97571 -0.00029 0.00035 -0.00448 -0.00415 1.97156 A8 1.89481 0.00012 0.00005 -0.00015 -0.00010 1.89472 A9 1.90452 0.00011 -0.00084 0.00192 0.00109 1.90561 A10 1.90132 0.00001 0.00007 0.00108 0.00115 1.90247 A11 1.92442 0.00007 0.00031 0.00016 0.00048 1.92491 A12 1.85920 0.00000 0.00005 0.00183 0.00187 1.86107 A13 1.94610 0.00010 -0.00015 -0.00047 -0.00064 1.94546 A14 1.93043 0.00000 -0.00009 0.00016 0.00008 1.93051 A15 1.91621 -0.00004 0.00021 0.00011 0.00032 1.91654 A16 1.92019 -0.00001 0.00065 -0.00089 -0.00024 1.91995 A17 1.91338 -0.00020 0.00017 -0.00052 -0.00034 1.91304 A18 1.83429 0.00015 -0.00081 0.00173 0.00091 1.83520 A19 2.17589 0.00013 0.00016 0.00026 0.00040 2.17629 A20 2.03775 -0.00003 0.00020 0.00036 0.00056 2.03831 A21 2.06944 -0.00010 -0.00037 -0.00066 -0.00103 2.06841 A22 2.13087 0.00008 0.00014 -0.00014 -0.00002 2.13084 A23 2.11635 0.00001 0.00012 0.00046 0.00059 2.11694 A24 2.03479 -0.00009 -0.00020 -0.00033 -0.00053 2.03426 A25 1.97446 -0.00027 0.00010 -0.00103 -0.00097 1.97348 A26 1.94720 0.00066 -0.00062 0.00603 0.00541 1.95262 A27 1.86187 -0.00005 -0.00045 -0.00136 -0.00181 1.86005 A28 1.93401 -0.00020 -0.00042 0.00157 0.00115 1.93516 A29 1.87302 -0.00012 0.00177 -0.00643 -0.00466 1.86836 A30 1.86696 -0.00004 -0.00028 0.00061 0.00033 1.86729 A31 2.19217 0.00029 0.00033 0.00205 0.00237 2.19455 A32 2.04816 0.00025 0.00078 0.00264 0.00341 2.05158 A33 2.04284 -0.00054 -0.00111 -0.00467 -0.00578 2.03706 A34 2.13153 -0.00139 -0.00150 -0.00726 -0.00876 2.12277 A35 2.09387 0.00149 0.00221 0.00975 0.01196 2.10583 A36 2.05778 -0.00010 -0.00072 -0.00248 -0.00320 2.05458 A37 2.03445 -0.00028 0.00002 -0.00100 -0.00102 2.03344 A38 2.13242 0.00058 -0.00174 0.00144 -0.00034 2.13207 A39 2.11622 -0.00030 0.00171 -0.00022 0.00145 2.11767 A40 1.92254 -0.00045 -0.00036 -0.00317 -0.00354 1.91900 A41 1.90952 0.00086 -0.00086 0.00551 0.00465 1.91417 A42 1.94116 -0.00065 -0.00011 -0.00483 -0.00495 1.93620 A43 1.90676 -0.00004 0.00088 0.00155 0.00243 1.90919 A44 1.86448 0.00039 -0.00088 0.00051 -0.00039 1.86409 A45 1.91878 -0.00013 0.00138 0.00036 0.00174 1.92053 A46 1.93685 0.00035 -0.00038 0.00185 0.00147 1.93832 A47 1.96086 -0.00052 0.00018 -0.00314 -0.00296 1.95790 A48 1.94055 -0.00021 0.00014 -0.00104 -0.00090 1.93965 A49 1.88468 0.00008 0.00061 0.00108 0.00169 1.88637 A50 1.88492 -0.00004 0.00038 0.00035 0.00073 1.88565 A51 1.85208 0.00035 -0.00092 0.00102 0.00010 1.85217 A52 1.95829 -0.00028 -0.00021 -0.00194 -0.00215 1.95614 A53 1.92038 0.00011 -0.00043 0.00011 -0.00032 1.92006 A54 1.94453 0.00011 -0.00024 0.00063 0.00039 1.94492 A55 1.88351 0.00006 0.00015 0.00031 0.00045 1.88396 A56 1.88028 0.00011 0.00040 0.00133 0.00173 1.88202 A57 1.87369 -0.00011 0.00039 -0.00037 0.00002 1.87371 A58 1.94900 -0.00020 -0.00021 -0.00176 -0.00197 1.94703 A59 1.92480 0.00034 -0.00033 0.00230 0.00197 1.92677 A60 1.94285 -0.00016 -0.00019 -0.00130 -0.00149 1.94137 A61 1.88211 -0.00007 0.00034 -0.00006 0.00029 1.88240 A62 1.88395 0.00012 0.00034 0.00035 0.00069 1.88464 A63 1.87848 -0.00003 0.00008 0.00054 0.00062 1.87911 D1 -1.06054 -0.00014 0.00042 -0.00754 -0.00711 -1.06765 D2 1.05292 -0.00024 0.00077 -0.00919 -0.00842 1.04450 D3 3.07263 -0.00011 0.00039 -0.00605 -0.00566 3.06698 D4 1.06480 0.00033 -0.00003 -0.00192 -0.00195 1.06286 D5 -3.10492 0.00023 0.00031 -0.00357 -0.00326 -3.10817 D6 -1.08520 0.00036 -0.00006 -0.00044 -0.00050 -1.08570 D7 -3.13552 0.00016 0.00079 -0.00411 -0.00332 -3.13884 D8 -1.02206 0.00006 0.00114 -0.00576 -0.00462 -1.02668 D9 0.99766 0.00019 0.00076 -0.00263 -0.00186 0.99579 D10 0.77696 -0.00005 -0.00167 -0.00113 -0.00281 0.77415 D11 2.97168 0.00001 -0.00266 0.00505 0.00238 2.97406 D12 -1.27840 0.00028 -0.00361 0.00818 0.00458 -1.27382 D13 -1.33531 0.00009 -0.00168 0.00041 -0.00128 -1.33659 D14 0.85941 0.00015 -0.00267 0.00659 0.00392 0.86333 D15 2.89252 0.00042 -0.00361 0.00973 0.00612 2.89863 D16 2.83987 0.00004 -0.00181 -0.00206 -0.00386 2.83600 D17 -1.24860 0.00009 -0.00279 0.00412 0.00133 -1.24727 D18 0.78451 0.00037 -0.00374 0.00726 0.00353 0.78804 D19 -1.17958 -0.00009 0.00169 -0.01894 -0.01725 -1.19682 D20 0.91765 -0.00012 0.00144 -0.01976 -0.01831 0.89934 D21 2.99366 -0.00012 0.00149 -0.01975 -0.01824 2.97541 D22 0.90757 0.00009 0.00156 -0.01830 -0.01675 0.89082 D23 3.00480 0.00006 0.00132 -0.01912 -0.01781 2.98698 D24 -1.20238 0.00006 0.00137 -0.01911 -0.01775 -1.22013 D25 3.02373 -0.00007 0.00118 -0.01749 -0.01631 3.00742 D26 -1.16223 -0.00010 0.00093 -0.01831 -0.01737 -1.17961 D27 0.91378 -0.00010 0.00098 -0.01829 -0.01731 0.89647 D28 3.10503 0.00008 -0.00174 -0.01218 -0.01392 3.09110 D29 -1.08580 0.00009 -0.00166 -0.01187 -0.01353 -1.09933 D30 0.99801 0.00017 -0.00190 -0.01051 -0.01242 0.98560 D31 1.05202 0.00007 -0.00160 -0.01001 -0.01161 1.04041 D32 -3.13881 0.00008 -0.00153 -0.00969 -0.01122 3.13316 D33 -1.05500 0.00017 -0.00177 -0.00834 -0.01010 -1.06510 D34 -1.08169 -0.00034 -0.00112 -0.01692 -0.01803 -1.09972 D35 1.01067 -0.00033 -0.00104 -0.01660 -0.01764 0.99303 D36 3.09448 -0.00025 -0.00128 -0.01525 -0.01653 3.07796 D37 0.79436 0.00022 0.00053 0.00881 0.00933 0.80370 D38 -1.34832 0.00017 -0.00013 0.01017 0.01003 -1.33828 D39 2.91845 0.00001 0.00078 0.00792 0.00869 2.92714 D40 -1.31542 0.00026 0.00019 0.01118 0.01137 -1.30405 D41 2.82508 0.00020 -0.00047 0.01254 0.01207 2.83715 D42 0.80866 0.00004 0.00044 0.01028 0.01073 0.81939 D43 2.93335 0.00021 -0.00008 0.00825 0.00816 2.94151 D44 0.79067 0.00016 -0.00074 0.00960 0.00886 0.79953 D45 -1.22575 -0.00001 0.00017 0.00735 0.00752 -1.21823 D46 -0.25042 -0.00001 -0.00012 -0.00005 -0.00018 -0.25059 D47 2.87525 -0.00007 -0.00125 -0.00336 -0.00462 2.87064 D48 1.89811 0.00005 0.00011 -0.00080 -0.00069 1.89742 D49 -1.25940 -0.00001 -0.00102 -0.00411 -0.00513 -1.26453 D50 -2.37614 0.00011 -0.00040 0.00048 0.00008 -2.37606 D51 0.74953 0.00005 -0.00153 -0.00283 -0.00436 0.74517 D52 0.00406 -0.00029 -0.00099 -0.01034 -0.01134 -0.00727 D53 3.09180 -0.00025 0.00009 -0.01067 -0.01058 3.08122 D54 -3.12134 -0.00023 0.00016 -0.00698 -0.00684 -3.12818 D55 -0.03360 -0.00018 0.00124 -0.00731 -0.00608 -0.03968 D56 -0.28598 0.00040 0.00186 0.01104 0.01289 -0.27309 D57 -2.48776 -0.00011 0.00295 0.00250 0.00545 -2.48230 D58 1.76285 0.00011 0.00248 0.00465 0.00714 1.76999 D59 2.90709 0.00036 0.00081 0.01133 0.01214 2.91922 D60 0.70531 -0.00016 0.00191 0.00279 0.00470 0.71001 D61 -1.32727 0.00006 0.00144 0.00495 0.00639 -1.32088 D62 -0.05046 0.00002 0.00009 0.00458 0.00467 -0.04580 D63 2.06147 0.00001 0.00072 0.00510 0.00582 2.06729 D64 -2.14886 -0.00003 -0.00023 0.00359 0.00336 -2.14550 D65 3.04011 0.00007 0.00112 0.00427 0.00539 3.04550 D66 -1.13114 0.00006 0.00176 0.00479 0.00654 -1.12459 D67 0.94171 0.00002 0.00080 0.00328 0.00409 0.94580 D68 1.90252 0.00011 0.00285 0.00075 0.00361 1.90613 D69 -1.23463 0.00004 0.00277 -0.00423 -0.00146 -1.23609 D70 -2.16379 0.00011 0.00217 0.00528 0.00745 -2.15634 D71 0.98224 0.00004 0.00209 0.00029 0.00237 0.98461 D72 -0.12748 -0.00016 0.00390 -0.00121 0.00269 -0.12479 D73 3.01856 -0.00023 0.00382 -0.00620 -0.00239 3.01617 D74 -3.13034 -0.00015 0.00033 -0.00624 -0.00590 -3.13624 D75 0.01694 -0.00017 0.00057 -0.00703 -0.00645 0.01049 D76 0.00682 -0.00008 0.00042 -0.00125 -0.00084 0.00598 D77 -3.12909 -0.00010 0.00066 -0.00204 -0.00139 -3.13048 D78 -3.13464 -0.00011 0.00023 -0.00835 -0.00812 3.14043 D79 -0.00730 0.00011 -0.00005 0.00845 0.00840 0.00110 D80 0.00139 -0.00008 -0.00000 -0.00754 -0.00754 -0.00615 D81 3.12872 0.00014 -0.00028 0.00926 0.00898 3.13770 D82 1.13457 -0.00011 -0.00206 -0.01261 -0.01466 1.11991 D83 -3.05234 0.00010 -0.00174 -0.00920 -0.01094 -3.06328 D84 -0.92926 0.00010 -0.00066 -0.00820 -0.00887 -0.93813 D85 -1.99291 -0.00034 -0.00177 -0.02926 -0.03101 -2.02392 D86 0.10337 -0.00013 -0.00145 -0.02585 -0.02729 0.07607 D87 2.22645 -0.00013 -0.00037 -0.02485 -0.02523 2.20122 Item Value Threshold Converged? Maximum Force 0.004634 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.059076 0.001800 NO RMS Displacement 0.014251 0.001200 NO Predicted change in Energy=-1.384584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029717 -0.020062 0.044747 2 6 0 0.051483 -0.050712 1.586579 3 6 0 1.491618 -0.057269 2.109241 4 6 0 2.337637 0.966955 1.404262 5 6 0 1.992452 1.591163 0.270541 6 6 0 0.664063 1.306534 -0.445565 7 6 0 0.845547 1.325520 -1.941354 8 6 0 0.170780 2.101610 -2.802722 9 6 0 0.420184 2.040405 -4.268478 10 6 0 -0.410721 2.969549 -5.137046 11 1 0 -0.172815 4.015081 -4.901408 12 1 0 -0.196610 2.777704 -6.189653 13 1 0 -1.481455 2.836072 -4.940981 14 8 0 1.247404 1.282747 -4.757313 15 1 0 -0.580173 2.805680 -2.445348 16 1 0 1.588936 0.652610 -2.367259 17 1 0 -0.021916 2.131575 -0.193943 18 6 0 2.867401 2.664482 -0.331485 19 1 0 3.739416 2.860836 0.299774 20 1 0 3.225680 2.393640 -1.332372 21 1 0 2.314097 3.606386 -0.450000 22 1 0 3.289148 1.223143 1.870343 23 1 0 1.939572 -1.056652 1.998239 24 1 0 1.496440 0.141098 3.189668 25 1 0 -0.468533 0.832782 1.981786 26 1 0 -0.492686 -0.928389 1.959099 27 6 0 0.650600 -1.274228 -0.544259 28 1 0 1.734631 -1.263539 -0.393141 29 1 0 0.251743 -2.176968 -0.066203 30 1 0 0.462837 -1.363729 -1.618977 31 6 0 -1.510557 -0.011716 -0.372169 32 1 0 -1.622123 0.061295 -1.458981 33 1 0 -2.004944 -0.934010 -0.044691 34 1 0 -2.046039 0.831888 0.080688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544273 0.000000 3 C 2.564758 1.532060 0.000000 4 C 2.902903 2.509061 1.503921 0.000000 5 C 2.595418 2.862703 2.519718 1.339444 0.000000 6 C 1.575307 2.519322 3.011950 2.517544 1.535722 7 C 2.553679 3.869220 4.328607 3.680767 2.505682 8 C 3.556651 4.890060 5.525645 4.866356 3.608877 9 C 4.801234 6.228194 6.798788 6.083494 4.824577 10 C 5.994490 7.385306 8.080173 7.372419 6.075952 11 H 6.384928 7.659958 8.276689 7.440088 6.108422 12 H 6.835429 8.278361 8.930780 8.207847 6.923437 13 H 5.926426 7.300169 8.180234 7.638139 6.385749 14 O 5.136938 6.591912 7.000347 6.265248 5.092105 15 H 3.806361 4.981405 5.764814 5.168560 3.933129 16 H 2.981660 4.300146 4.533481 3.857944 2.828727 17 H 2.164850 2.817450 3.519443 3.078650 2.136696 18 C 3.967571 4.356678 3.906130 2.484968 1.509962 19 H 4.750892 4.871738 4.103913 2.602242 2.159816 20 H 4.280190 4.956880 4.567125 3.211419 2.175811 21 H 4.346189 4.758303 4.544068 3.225746 2.164200 22 H 3.986630 3.490803 2.219828 1.090063 2.091942 23 H 2.961208 2.178591 1.100795 2.146218 3.162066 24 H 3.499380 2.166700 1.098496 2.139469 3.296971 25 H 2.161486 1.098712 2.156531 2.868122 3.091916 26 H 2.168904 1.097820 2.172293 3.451217 3.921133 27 C 1.543597 2.529111 3.037987 3.415513 3.267252 28 H 2.202477 2.867617 2.788559 2.927350 2.942154 29 H 2.178021 2.700511 3.280697 4.049379 4.164406 30 H 2.194545 3.488383 4.082259 4.252874 3.826406 31 C 1.538432 2.505630 3.895193 4.349954 3.905556 32 H 2.191705 3.476915 4.737262 4.969716 4.289160 33 H 2.178261 2.769503 4.199291 4.956928 4.738675 34 H 2.189216 2.728789 4.173805 4.581125 4.113630 6 7 8 9 10 6 C 0.000000 7 C 1.506878 0.000000 8 C 2.536072 1.341484 0.000000 9 C 3.900347 2.471336 1.488083 0.000000 10 C 5.092226 3.807031 2.557446 1.519251 0.000000 11 H 5.281205 4.127071 2.860754 2.156755 1.097844 12 H 5.991631 4.609009 3.473237 2.148245 1.091159 13 H 5.210710 4.085886 2.800262 2.168312 1.096690 14 O 4.351094 2.844810 2.376990 1.223641 2.395595 15 H 2.791897 2.116024 1.089661 2.215889 2.702001 16 H 2.230676 1.089418 2.073740 2.628040 4.127779 17 H 1.102077 2.110844 2.616058 4.099464 5.028682 18 C 2.590702 2.910737 3.700757 4.677420 5.825167 19 H 3.525505 3.969172 4.789266 5.706079 6.840648 20 H 2.920635 2.678950 3.402885 4.076310 5.294396 21 H 2.830539 3.095662 3.520435 4.540922 5.458808 22 H 3.501636 4.528874 5.686252 6.825247 8.114337 23 H 3.630944 4.732022 6.012693 7.153464 8.523290 24 H 3.907175 5.306026 6.442804 7.771077 8.998420 25 H 2.720156 4.166608 4.991008 6.427594 7.432825 26 H 3.480713 4.699416 5.682959 6.959152 8.096661 27 C 2.582684 2.957798 4.089885 4.990961 6.342692 28 H 2.784626 3.144943 4.424471 5.259473 6.710157 29 H 3.528273 4.016991 5.079500 5.955982 7.255270 30 H 2.923643 2.735407 3.673570 4.313908 5.649532 31 C 2.544040 3.130777 3.633266 4.808345 5.727271 32 H 2.793613 2.814310 3.030350 3.997645 4.842891 33 H 3.507753 4.102207 4.642789 5.706905 6.611459 34 H 2.801229 3.562808 3.852341 5.143736 5.870997 11 12 13 14 15 11 H 0.000000 12 H 1.786404 0.000000 13 H 1.761864 1.792600 0.000000 14 O 3.082764 2.524216 3.145349 0.000000 15 H 2.767820 3.764004 2.653567 3.317310 0.000000 16 H 4.564197 4.723865 4.562768 2.495211 3.057261 17 H 5.072534 6.032954 5.016068 4.812071 2.415552 18 C 5.652542 6.612043 6.339515 4.911368 4.046495 19 H 6.609851 7.590248 7.397541 5.854453 5.118358 20 H 5.188146 5.954221 5.947682 4.108270 3.986604 21 H 5.115349 6.319333 5.930304 5.008999 3.605460 22 H 8.101649 8.917998 8.470793 6.935279 6.008432 23 H 8.819852 9.290163 8.660803 7.182574 6.404076 24 H 9.124674 9.888871 9.068528 8.032427 6.570063 25 H 7.588994 8.404110 7.277629 6.968670 4.848123 26 H 8.462079 8.956838 7.922117 7.281980 5.774952 27 C 6.902141 7.000456 6.385248 4.964284 4.666325 28 H 7.199073 7.325359 6.916131 5.076117 5.111596 29 H 7.867714 7.889641 7.204027 5.913331 5.583833 30 H 6.333246 6.203016 5.696868 4.179537 4.376611 31 C 6.206340 6.584105 5.383752 5.339613 3.619586 32 H 5.439046 5.638282 4.454604 4.539286 3.096809 33 H 7.172021 7.403205 6.201710 6.140080 4.666733 34 H 6.201852 6.820833 5.436237 5.869949 3.524978 16 17 18 19 20 16 H 0.000000 17 H 3.083097 0.000000 18 C 3.134721 2.941268 0.000000 19 H 4.076014 3.863055 1.094282 0.000000 20 H 2.604056 3.451316 1.097039 1.773724 0.000000 21 H 3.595348 2.774453 1.098805 1.774694 1.755083 22 H 4.601466 4.006204 2.665216 2.313324 3.410495 23 H 4.701287 4.337959 4.487240 4.633674 4.965034 24 H 5.581186 4.209065 4.543734 4.558443 5.339762 25 H 4.814544 2.572960 4.453628 4.964775 5.202608 26 H 5.054709 3.771020 5.426388 5.917962 5.974605 27 C 2.813629 3.489197 4.524701 5.229908 4.550320 28 H 2.754995 3.827785 4.088560 4.637862 4.059599 29 H 3.884515 4.319115 5.509236 6.138181 5.598030 30 H 2.427683 3.805635 4.864776 5.680187 4.672608 31 C 3.745473 2.615629 5.131297 6.022066 5.398117 32 H 3.389030 2.906380 5.310711 6.298948 5.381176 33 H 4.563733 3.654105 6.063921 6.893270 6.331729 34 H 4.386073 2.421091 5.260246 6.134828 5.676868 21 22 23 24 25 21 H 0.000000 22 H 3.466203 0.000000 23 H 5.279969 2.652391 0.000000 24 H 5.091559 2.474922 1.746560 0.000000 25 H 4.620551 3.779545 3.060915 2.408013 0.000000 26 H 5.852006 4.351923 2.435951 2.571911 1.761483 27 C 5.157180 4.362236 2.858861 4.081765 3.474601 28 H 4.904609 3.704520 2.409046 3.855679 3.858597 29 H 6.152055 4.953462 2.892369 4.186096 3.711018 30 H 5.430995 5.182209 3.919094 5.143531 4.319445 31 C 5.265425 5.439752 4.314407 4.663911 2.709261 32 H 5.392545 6.046062 5.088010 5.598370 3.710100 33 H 6.279616 6.028936 4.443850 4.886371 3.096566 34 H 5.195215 5.640937 4.809229 4.763624 2.470364 26 27 28 29 30 26 H 0.000000 27 C 2.773718 0.000000 28 H 3.256731 1.094565 0.000000 29 H 2.492985 1.096615 1.772059 0.000000 30 H 3.728964 1.094661 1.769229 1.765510 0.000000 31 C 2.703916 2.508814 3.478324 2.808493 2.697545 32 H 3.733413 2.790270 3.762844 3.234351 2.530484 33 H 2.510404 2.723459 3.770202 2.576440 2.958543 34 H 3.006645 3.478240 4.348425 3.788747 3.742200 31 32 33 34 31 C 0.000000 32 H 1.094960 0.000000 33 H 1.096488 1.771270 0.000000 34 H 1.097037 1.773161 1.770820 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.323101 -1.125218 -0.036891 2 6 0 -2.781356 -0.925189 -0.504072 3 6 0 -3.453382 0.292140 0.139123 4 6 0 -2.556553 1.498865 0.103224 5 6 0 -1.244441 1.465895 -0.163956 6 6 0 -0.504778 0.152853 -0.459356 7 6 0 0.873314 0.163999 0.150086 8 6 0 2.024662 -0.022525 -0.512626 9 6 0 3.339000 0.000629 0.184776 10 6 0 4.568656 -0.225407 -0.678343 11 1 0 4.672729 0.592212 -1.403553 12 1 0 5.458025 -0.265390 -0.047429 13 1 0 4.476337 -1.152516 -1.256854 14 8 0 3.433491 0.188725 1.390176 15 1 0 2.024939 -0.192426 -1.588960 16 1 0 0.948440 0.338932 1.222739 17 1 0 -0.373182 0.094880 -1.552011 18 6 0 -0.430650 2.734478 -0.255754 19 1 0 -1.063257 3.617745 -0.124981 20 1 0 0.365487 2.771252 0.498107 21 1 0 0.068808 2.815044 -1.231164 22 1 0 -3.024967 2.464853 0.292151 23 1 0 -3.744949 0.070374 1.177178 24 1 0 -4.394224 0.516427 -0.381652 25 1 0 -2.784879 -0.800627 -1.595694 26 1 0 -3.356843 -1.835196 -0.289805 27 6 0 -1.284670 -1.351797 1.489503 28 1 0 -1.559312 -0.450335 2.046290 29 1 0 -1.985455 -2.147810 1.768481 30 1 0 -0.289118 -1.661506 1.823029 31 6 0 -0.743908 -2.364173 -0.741376 32 1 0 0.308278 -2.519736 -0.481294 33 1 0 -1.298809 -3.263835 -0.449863 34 1 0 -0.812727 -2.269439 -1.832146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1438488 0.3956114 0.3374823 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 911.0830269247 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.41D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513766/Gau-21352.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001237 0.000270 0.001407 Ang= -0.22 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) = -582.631872271 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 0.000385902 0.000261761 0.000148112 2 6 0.000115913 -0.000030051 -0.000256513 3 6 -0.000051573 -0.000082436 -0.000110078 4 6 0.000002444 0.000076065 0.000216376 5 6 -0.000615738 -0.000058736 -0.000444732 6 6 0.000101272 -0.000606616 0.000122034 7 6 0.000070932 -0.000158908 -0.000098392 8 6 -0.000190025 0.000750959 0.000929767 9 6 0.000320776 -0.002187544 -0.001212924 10 6 0.000897853 0.000393588 0.000595910 11 1 -0.000090420 0.000334641 -0.000119514 12 1 -0.000238896 0.000154586 -0.000277685 13 1 -0.000295969 -0.000327979 -0.000129577 14 8 -0.000533288 0.000977210 0.000456723 15 1 -0.000034581 0.000011240 -0.000088041 16 1 0.000080037 -0.000288532 0.000029379 17 1 -0.000111557 0.000250029 0.000209905 18 6 -0.000060498 -0.000159297 -0.000033204 19 1 0.000187248 0.000133313 0.000010710 20 1 0.000173609 -0.000129350 -0.000128141 21 1 -0.000145831 0.000150351 0.000204172 22 1 0.000123654 0.000015590 0.000097154 23 1 0.000058155 -0.000152236 -0.000112317 24 1 0.000023468 0.000178649 0.000204895 25 1 -0.000056739 0.000188248 0.000163111 26 1 -0.000067399 -0.000101118 0.000205697 27 6 -0.000175324 0.000566310 0.000104312 28 1 0.000230473 -0.000057330 -0.000075601 29 1 -0.000059308 -0.000132114 0.000013724 30 1 0.000067134 -0.000000446 -0.000402460 31 6 0.000317593 0.000009525 0.000010289 32 1 -0.000077125 -0.000005355 -0.000246933 33 1 -0.000183505 -0.000138591 -0.000027546 34 1 -0.000168686 0.000164577 0.000041387 ------------------------------------------------------------------- Cartesian Forces: Max 0.002187544 RMS 0.000371828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001147782 RMS 0.000193388 Search for a local minimum. Step number 4 out of a maximum of 194 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 4 DE= -1.34D-04 DEPred=-1.38D-04 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.2645D+00 3.1321D-01 Trust test= 9.70D-01 RLast= 1.04D-01 DXMaxT set to 7.52D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.00238 0.00436 0.00487 0.00558 Eigenvalues --- 0.00596 0.00610 0.01071 0.01213 0.01460 Eigenvalues --- 0.01537 0.01634 0.02641 0.02742 0.02841 Eigenvalues --- 0.03022 0.03371 0.04096 0.04627 0.04662 Eigenvalues --- 0.04935 0.05272 0.05305 0.05357 0.05486 Eigenvalues --- 0.05512 0.05687 0.06298 0.06901 0.06984 Eigenvalues --- 0.07122 0.07200 0.07240 0.08306 0.08403 Eigenvalues --- 0.09306 0.10613 0.12583 0.14187 0.14817 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16046 0.16154 0.16362 0.17680 Eigenvalues --- 0.19234 0.20308 0.22171 0.22625 0.24696 Eigenvalues --- 0.24978 0.25624 0.26989 0.27929 0.28099 Eigenvalues --- 0.28267 0.28395 0.29902 0.30369 0.31157 Eigenvalues --- 0.31201 0.31216 0.31952 0.31976 0.32009 Eigenvalues --- 0.32045 0.32096 0.32149 0.32154 0.32173 Eigenvalues --- 0.32191 0.32202 0.32211 0.32224 0.32226 Eigenvalues --- 0.32269 0.32286 0.32302 0.32621 0.33334 Eigenvalues --- 0.33426 0.33520 0.40615 0.53880 0.57411 Eigenvalues --- 0.99288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.78974979D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17155 -0.17155 Iteration 1 RMS(Cart)= 0.01075015 RMS(Int)= 0.00006895 Iteration 2 RMS(Cart)= 0.00008721 RMS(Int)= 0.00001096 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91825 0.00019 -0.00018 0.00062 0.00044 2.91869 R2 2.97690 -0.00084 0.00120 -0.00223 -0.00102 2.97587 R3 2.91698 -0.00014 0.00011 -0.00044 -0.00034 2.91664 R4 2.90722 0.00017 -0.00003 0.00051 0.00048 2.90770 R5 2.89517 0.00004 -0.00022 -0.00006 -0.00028 2.89489 R6 2.07626 0.00024 0.00022 0.00068 0.00090 2.07717 R7 2.07458 0.00018 0.00041 0.00058 0.00099 2.07557 R8 2.84200 -0.00002 -0.00017 -0.00018 -0.00035 2.84165 R9 2.08020 0.00017 0.00029 0.00053 0.00082 2.08103 R10 2.07586 0.00023 0.00034 0.00071 0.00105 2.07691 R11 2.53118 0.00021 0.00008 0.00036 0.00045 2.53163 R12 2.05992 0.00015 0.00026 0.00046 0.00072 2.06064 R13 2.90209 -0.00036 -0.00034 -0.00103 -0.00138 2.90072 R14 2.85341 0.00006 -0.00007 0.00015 0.00009 2.85350 R15 2.84759 -0.00009 0.00008 -0.00037 -0.00029 2.84730 R16 2.08262 0.00030 -0.00004 0.00080 0.00076 2.08338 R17 2.53504 0.00004 -0.00026 -0.00014 -0.00040 2.53463 R18 2.05870 0.00022 0.00007 0.00064 0.00071 2.05941 R19 2.81207 0.00071 0.00276 0.00338 0.00614 2.81821 R20 2.05916 0.00000 0.00016 -0.00002 0.00015 2.05931 R21 2.87097 0.00015 -0.00113 -0.00011 -0.00124 2.86973 R22 2.31235 -0.00115 -0.00072 -0.00144 -0.00216 2.31019 R23 2.07462 0.00027 0.00027 0.00082 0.00109 2.07572 R24 2.06199 0.00019 0.00038 0.00055 0.00092 2.06292 R25 2.07244 0.00031 0.00017 0.00087 0.00104 2.07348 R26 2.06789 0.00018 0.00024 0.00050 0.00074 2.06863 R27 2.07310 0.00021 0.00023 0.00060 0.00083 2.07393 R28 2.07644 0.00018 0.00035 0.00057 0.00092 2.07736 R29 2.06843 0.00022 0.00024 0.00061 0.00084 2.06927 R30 2.07230 0.00014 0.00033 0.00042 0.00075 2.07306 R31 2.06861 0.00038 0.00008 0.00106 0.00114 2.06975 R32 2.06917 0.00025 0.00032 0.00075 0.00107 2.07024 R33 2.07206 0.00019 0.00033 0.00058 0.00091 2.07297 R34 2.07310 0.00023 0.00017 0.00063 0.00080 2.07390 A1 1.88001 0.00002 -0.00015 0.00133 0.00118 1.88119 A2 1.91950 0.00023 -0.00070 0.00267 0.00197 1.92147 A3 1.89789 0.00001 0.00018 0.00189 0.00207 1.89996 A4 1.95126 -0.00025 0.00115 -0.00354 -0.00240 1.94886 A5 1.91241 0.00002 -0.00056 -0.00169 -0.00225 1.91016 A6 1.90206 -0.00002 0.00006 -0.00051 -0.00046 1.90159 A7 1.97156 -0.00001 -0.00071 0.00001 -0.00071 1.97086 A8 1.89472 0.00000 -0.00002 0.00024 0.00023 1.89494 A9 1.90561 0.00015 0.00019 0.00129 0.00148 1.90709 A10 1.90247 -0.00004 0.00020 -0.00106 -0.00087 1.90160 A11 1.92491 -0.00008 0.00008 -0.00017 -0.00009 1.92482 A12 1.86107 -0.00002 0.00032 -0.00033 -0.00002 1.86105 A13 1.94546 -0.00003 -0.00011 -0.00045 -0.00057 1.94489 A14 1.93051 0.00001 0.00001 0.00011 0.00012 1.93063 A15 1.91654 0.00002 0.00006 0.00017 0.00023 1.91676 A16 1.91995 -0.00003 -0.00004 0.00031 0.00027 1.92023 A17 1.91304 -0.00002 -0.00006 -0.00096 -0.00101 1.91202 A18 1.83520 0.00006 0.00016 0.00089 0.00104 1.83624 A19 2.17629 -0.00015 0.00007 -0.00024 -0.00017 2.17612 A20 2.03831 0.00004 0.00010 0.00002 0.00012 2.03843 A21 2.06841 0.00012 -0.00018 0.00023 0.00006 2.06847 A22 2.13084 0.00002 -0.00000 0.00054 0.00053 2.13137 A23 2.11694 -0.00008 0.00010 -0.00049 -0.00039 2.11656 A24 2.03426 0.00006 -0.00009 -0.00007 -0.00016 2.03410 A25 1.97348 0.00021 -0.00017 0.00056 0.00038 1.97387 A26 1.95262 -0.00051 0.00093 -0.00353 -0.00260 1.95002 A27 1.86005 0.00009 -0.00031 0.00107 0.00076 1.86081 A28 1.93516 0.00016 0.00020 -0.00024 -0.00004 1.93512 A29 1.86836 -0.00017 -0.00080 0.00001 -0.00079 1.86758 A30 1.86729 0.00022 0.00006 0.00249 0.00255 1.86984 A31 2.19455 0.00003 0.00041 0.00046 0.00087 2.19541 A32 2.05158 -0.00016 0.00059 -0.00052 0.00006 2.05164 A33 2.03706 0.00013 -0.00099 0.00006 -0.00093 2.03613 A34 2.12277 -0.00028 -0.00150 -0.00210 -0.00360 2.11917 A35 2.10583 0.00024 0.00205 0.00245 0.00450 2.11033 A36 2.05458 0.00005 -0.00055 -0.00035 -0.00090 2.05368 A37 2.03344 -0.00051 -0.00017 -0.00205 -0.00231 2.03113 A38 2.13207 0.00030 -0.00006 0.00081 0.00067 2.13274 A39 2.11767 0.00021 0.00025 0.00129 0.00146 2.11913 A40 1.91900 0.00039 -0.00061 0.00274 0.00212 1.92113 A41 1.91417 0.00041 0.00080 0.00241 0.00320 1.91737 A42 1.93620 -0.00030 -0.00085 -0.00261 -0.00346 1.93274 A43 1.90919 -0.00026 0.00042 -0.00040 0.00001 1.90920 A44 1.86409 0.00003 -0.00007 0.00033 0.00026 1.86435 A45 1.92053 -0.00028 0.00030 -0.00251 -0.00221 1.91831 A46 1.93832 0.00020 0.00025 0.00093 0.00118 1.93950 A47 1.95790 -0.00000 -0.00051 0.00014 -0.00037 1.95753 A48 1.93965 -0.00021 -0.00015 -0.00127 -0.00143 1.93822 A49 1.88637 -0.00011 0.00029 -0.00041 -0.00012 1.88624 A50 1.88565 -0.00007 0.00012 -0.00073 -0.00061 1.88504 A51 1.85217 0.00019 0.00002 0.00134 0.00136 1.85353 A52 1.95614 0.00012 -0.00037 0.00048 0.00011 1.95625 A53 1.92006 0.00004 -0.00005 0.00035 0.00030 1.92036 A54 1.94492 0.00002 0.00007 -0.00014 -0.00008 1.94485 A55 1.88396 -0.00004 0.00008 0.00021 0.00029 1.88425 A56 1.88202 -0.00013 0.00030 -0.00111 -0.00081 1.88121 A57 1.87371 -0.00001 0.00000 0.00018 0.00019 1.87390 A58 1.94703 0.00002 -0.00034 -0.00023 -0.00056 1.94647 A59 1.92677 0.00016 0.00034 0.00106 0.00140 1.92817 A60 1.94137 0.00008 -0.00025 0.00039 0.00014 1.94150 A61 1.88240 -0.00011 0.00005 -0.00072 -0.00067 1.88173 A62 1.88464 -0.00006 0.00012 -0.00040 -0.00028 1.88436 A63 1.87911 -0.00009 0.00011 -0.00018 -0.00007 1.87904 D1 -1.06765 0.00007 -0.00122 0.00162 0.00040 -1.06726 D2 1.04450 0.00001 -0.00144 0.00045 -0.00099 1.04351 D3 3.06698 0.00007 -0.00097 0.00089 -0.00008 3.06689 D4 1.06286 -0.00008 -0.00033 -0.00027 -0.00060 1.06226 D5 -3.10817 -0.00014 -0.00056 -0.00143 -0.00199 -3.11016 D6 -1.08570 -0.00009 -0.00008 -0.00100 -0.00108 -1.08678 D7 -3.13884 0.00004 -0.00057 0.00184 0.00127 -3.13756 D8 -1.02668 -0.00003 -0.00079 0.00067 -0.00012 -1.02680 D9 0.99579 0.00003 -0.00032 0.00111 0.00079 0.99658 D10 0.77415 0.00003 -0.00048 -0.00333 -0.00382 0.77033 D11 2.97406 0.00000 0.00041 -0.00609 -0.00568 2.96838 D12 -1.27382 0.00005 0.00079 -0.00434 -0.00355 -1.27737 D13 -1.33659 -0.00012 -0.00022 -0.00535 -0.00557 -1.34215 D14 0.86333 -0.00014 0.00067 -0.00811 -0.00743 0.85589 D15 2.89863 -0.00009 0.00105 -0.00635 -0.00530 2.89333 D16 2.83600 0.00006 -0.00066 -0.00124 -0.00190 2.83410 D17 -1.24727 0.00003 0.00023 -0.00400 -0.00377 -1.25104 D18 0.78804 0.00009 0.00061 -0.00224 -0.00164 0.78639 D19 -1.19682 0.00002 -0.00296 0.00847 0.00551 -1.19131 D20 0.89934 0.00007 -0.00314 0.00929 0.00615 0.90549 D21 2.97541 0.00009 -0.00313 0.00966 0.00653 2.98195 D22 0.89082 0.00004 -0.00287 0.00963 0.00675 0.89757 D23 2.98698 0.00009 -0.00306 0.01045 0.00739 2.99438 D24 -1.22013 0.00011 -0.00304 0.01082 0.00777 -1.21235 D25 3.00742 -0.00012 -0.00280 0.00488 0.00208 3.00950 D26 -1.17961 -0.00006 -0.00298 0.00570 0.00272 -1.17688 D27 0.89647 -0.00004 -0.00297 0.00607 0.00310 0.89957 D28 3.09110 -0.00008 -0.00239 -0.00158 -0.00397 3.08713 D29 -1.09933 -0.00010 -0.00232 -0.00192 -0.00425 -1.10358 D30 0.98560 -0.00006 -0.00213 -0.00119 -0.00332 0.98227 D31 1.04041 -0.00011 -0.00199 -0.00332 -0.00531 1.03510 D32 3.13316 -0.00014 -0.00192 -0.00366 -0.00558 3.12758 D33 -1.06510 -0.00009 -0.00173 -0.00293 -0.00466 -1.06976 D34 -1.09972 0.00020 -0.00309 0.00247 -0.00062 -1.10034 D35 0.99303 0.00017 -0.00303 0.00213 -0.00090 0.99213 D36 3.07796 0.00022 -0.00283 0.00286 0.00002 3.07798 D37 0.80370 -0.00009 0.00160 0.00092 0.00251 0.80621 D38 -1.33828 -0.00004 0.00172 0.00076 0.00248 -1.33580 D39 2.92714 -0.00013 0.00149 -0.00048 0.00101 2.92815 D40 -1.30405 -0.00006 0.00195 0.00134 0.00329 -1.30076 D41 2.83715 -0.00001 0.00207 0.00118 0.00325 2.84041 D42 0.81939 -0.00009 0.00184 -0.00006 0.00178 0.82117 D43 2.94151 0.00004 0.00140 0.00247 0.00387 2.94538 D44 0.79953 0.00009 0.00152 0.00231 0.00383 0.80336 D45 -1.21823 0.00000 0.00129 0.00107 0.00236 -1.21587 D46 -0.25059 -0.00007 -0.00003 -0.00291 -0.00294 -0.25353 D47 2.87064 0.00001 -0.00079 -0.00180 -0.00259 2.86804 D48 1.89742 -0.00009 -0.00012 -0.00287 -0.00299 1.89444 D49 -1.26453 -0.00002 -0.00088 -0.00176 -0.00264 -1.26717 D50 -2.37606 -0.00005 0.00001 -0.00217 -0.00216 -2.37822 D51 0.74517 0.00002 -0.00075 -0.00106 -0.00181 0.74335 D52 -0.00727 0.00009 -0.00194 0.00103 -0.00091 -0.00819 D53 3.08122 0.00009 -0.00182 0.00060 -0.00122 3.08001 D54 -3.12818 0.00001 -0.00117 -0.00009 -0.00126 -3.12944 D55 -0.03968 0.00002 -0.00104 -0.00052 -0.00157 -0.04125 D56 -0.27309 -0.00011 0.00221 0.00228 0.00449 -0.26860 D57 -2.48230 0.00027 0.00094 0.00678 0.00771 -2.47459 D58 1.76999 0.00001 0.00122 0.00392 0.00514 1.77513 D59 2.91922 -0.00011 0.00208 0.00271 0.00479 2.92401 D60 0.71001 0.00027 0.00081 0.00720 0.00801 0.71802 D61 -1.32088 0.00001 0.00110 0.00434 0.00544 -1.31544 D62 -0.04580 -0.00002 0.00080 0.00251 0.00331 -0.04248 D63 2.06729 -0.00002 0.00100 0.00274 0.00374 2.07102 D64 -2.14550 0.00008 0.00058 0.00367 0.00425 -2.14125 D65 3.04550 -0.00002 0.00093 0.00212 0.00305 3.04855 D66 -1.12459 -0.00002 0.00112 0.00235 0.00347 -1.12112 D67 0.94580 0.00008 0.00070 0.00328 0.00398 0.94979 D68 1.90613 -0.00003 0.00062 0.00301 0.00363 1.90977 D69 -1.23609 0.00005 -0.00025 0.00801 0.00775 -1.22834 D70 -2.15634 -0.00002 0.00128 0.00080 0.00208 -2.15427 D71 0.98461 0.00006 0.00041 0.00579 0.00620 0.99081 D72 -0.12479 -0.00000 0.00046 0.00213 0.00259 -0.12220 D73 3.01617 0.00008 -0.00041 0.00713 0.00672 3.02288 D74 -3.13624 0.00006 -0.00101 0.00293 0.00192 -3.13432 D75 0.01049 0.00002 -0.00111 0.00181 0.00070 0.01119 D76 0.00598 -0.00003 -0.00014 -0.00203 -0.00217 0.00381 D77 -3.13048 -0.00006 -0.00024 -0.00315 -0.00339 -3.13386 D78 3.14043 0.00016 -0.00139 0.01190 0.01050 -3.13225 D79 0.00110 -0.00021 0.00144 -0.01381 -0.01236 -0.01126 D80 -0.00615 0.00019 -0.00129 0.01299 0.01170 0.00554 D81 3.13770 -0.00018 0.00154 -0.01271 -0.01117 3.12653 D82 1.11991 -0.00029 -0.00251 -0.03064 -0.03316 1.08675 D83 -3.06328 -0.00011 -0.00188 -0.02790 -0.02977 -3.09305 D84 -0.93813 -0.00038 -0.00152 -0.03115 -0.03268 -0.97081 D85 -2.02392 0.00008 -0.00532 -0.00516 -0.01049 -2.03441 D86 0.07607 0.00025 -0.00468 -0.00242 -0.00710 0.06897 D87 2.20122 -0.00002 -0.00433 -0.00568 -0.01001 2.19122 Item Value Threshold Converged? Maximum Force 0.001148 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.053770 0.001800 NO RMS Displacement 0.010763 0.001200 NO Predicted change in Energy=-3.412706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031515 -0.018474 0.048562 2 6 0 0.056445 -0.053697 1.590158 3 6 0 1.499079 -0.062424 2.105409 4 6 0 2.340327 0.965984 1.401202 5 6 0 1.989603 1.593404 0.270679 6 6 0 0.660645 1.308041 -0.442516 7 6 0 0.840169 1.322746 -1.938435 8 6 0 0.167200 2.098030 -2.801600 9 6 0 0.417904 2.025856 -4.269937 10 6 0 -0.399334 2.963888 -5.140772 11 1 0 -0.172233 4.008073 -4.886541 12 1 0 -0.168156 2.788604 -6.193164 13 1 0 -1.472906 2.820628 -4.965121 14 8 0 1.250027 1.271309 -4.752361 15 1 0 -0.581842 2.807358 -2.450430 16 1 0 1.578488 0.643587 -2.364206 17 1 0 -0.024805 2.133638 -0.189518 18 6 0 2.859600 2.671819 -0.329527 19 1 0 3.735201 2.867006 0.297797 20 1 0 3.212822 2.407199 -1.334350 21 1 0 2.302799 3.613412 -0.438257 22 1 0 3.293395 1.222542 1.864779 23 1 0 1.947132 -1.061378 1.986877 24 1 0 1.509673 0.131825 3.187109 25 1 0 -0.460346 0.829931 1.990588 26 1 0 -0.486797 -0.931949 1.964217 27 6 0 0.645630 -1.269669 -0.549876 28 1 0 1.730262 -1.262384 -0.399630 29 1 0 0.244906 -2.175512 -0.078382 30 1 0 0.457468 -1.350553 -1.625820 31 6 0 -1.513554 -0.006304 -0.364926 32 1 0 -1.627026 0.074110 -1.451588 33 1 0 -2.009308 -0.930454 -0.043193 34 1 0 -2.047572 0.835287 0.094393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544505 0.000000 3 C 2.564229 1.531912 0.000000 4 C 2.902486 2.508301 1.503738 0.000000 5 C 2.594687 2.862004 2.519646 1.339682 0.000000 6 C 1.574765 2.520149 3.012153 2.517465 1.534994 7 C 2.550855 3.867789 4.324989 3.678441 2.504922 8 C 3.555629 4.891803 5.524509 4.864931 3.607588 9 C 4.799031 6.228636 6.795211 6.081189 4.824359 10 C 5.996579 7.390465 8.078965 7.368500 6.071988 11 H 6.370881 7.648392 8.261331 7.423138 6.091065 12 H 6.845254 8.289103 8.931649 8.202977 6.918503 13 H 5.939286 7.319313 8.193722 7.649217 6.395986 14 O 5.133688 6.588462 6.990700 6.256862 5.087401 15 H 3.812237 4.991934 5.772483 5.173471 3.935791 16 H 2.975212 4.294161 4.525728 3.855209 2.830863 17 H 2.165251 2.821043 3.523010 3.080203 2.135760 18 C 3.967263 4.355607 3.905895 2.484943 1.510007 19 H 4.751448 4.871751 4.104785 2.603279 2.160998 20 H 4.280428 4.956963 4.568139 3.212724 2.175924 21 H 4.344722 4.754815 4.541803 3.223956 2.163588 22 H 3.986701 3.490279 2.220047 1.090442 2.092503 23 H 2.959688 2.178877 1.101232 2.146582 3.161488 24 H 3.499761 2.167151 1.099054 2.138988 3.297288 25 H 2.162209 1.099189 2.156114 2.865250 3.089212 26 H 2.170588 1.098344 2.172491 3.451343 3.921484 27 C 1.543419 2.530904 3.039138 3.417140 3.267531 28 H 2.202736 2.867376 2.787216 2.929301 2.944843 29 H 2.178380 2.705854 3.287406 4.055732 4.167798 30 H 2.194788 3.490726 4.082439 4.251396 3.822437 31 C 1.538688 2.507887 3.896365 4.349362 3.903225 32 H 2.191958 3.478883 4.737447 4.967267 4.284210 33 H 2.179861 2.775585 4.204611 4.960049 4.739163 34 H 2.189862 2.730292 4.174783 4.580228 4.111520 6 7 8 9 10 6 C 0.000000 7 C 1.506725 0.000000 8 C 2.536306 1.341270 0.000000 9 C 3.901709 2.471553 1.491334 0.000000 10 C 5.093034 3.805874 2.557811 1.518596 0.000000 11 H 5.266234 4.114276 2.847887 2.158158 1.098422 12 H 5.995743 4.611743 3.477365 2.150361 1.091649 13 H 5.224358 4.093262 2.809434 2.165665 1.097239 14 O 4.350114 2.844083 2.379381 1.222499 2.395011 15 H 2.797043 2.118568 1.089739 2.218297 2.701064 16 H 2.230881 1.089795 2.073271 2.624773 4.123699 17 H 1.102479 2.112922 2.619371 4.105780 5.034333 18 C 2.589993 2.913192 3.699918 4.680383 5.818422 19 H 3.525809 3.970728 4.788341 5.707555 6.832408 20 H 2.918411 2.677768 3.394734 4.071199 5.276971 21 H 2.830446 3.104347 3.527400 4.555758 5.462330 22 H 3.501755 4.526897 5.684598 6.822646 8.108408 23 H 3.629207 4.724139 6.006623 7.142638 8.515400 24 H 3.908773 5.304501 6.444597 7.770897 9.001027 25 H 2.721250 4.167904 4.996694 6.433952 7.444044 26 H 3.482319 4.698423 5.685200 6.959294 8.103460 27 C 2.579988 2.947296 4.079283 4.975057 6.331767 28 H 2.784422 3.137369 4.416447 5.245387 6.698879 29 H 3.527120 4.006488 5.068048 5.937218 7.242670 30 H 2.917124 2.718586 3.655056 4.288712 5.630576 31 C 2.541784 3.127669 3.631878 4.807215 5.733431 32 H 2.788234 2.807697 3.022917 3.991759 4.844390 33 H 3.506988 4.097361 4.638719 5.700569 6.613866 34 H 2.801108 3.564976 3.858304 5.152029 5.886814 11 12 13 14 15 11 H 0.000000 12 H 1.787284 0.000000 13 H 1.762938 1.792063 0.000000 14 O 3.087184 2.527714 3.140066 0.000000 15 H 2.746658 3.765574 2.667928 3.318746 0.000000 16 H 4.554884 4.723641 4.562375 2.491026 3.058818 17 H 5.059375 6.040969 5.037394 4.815428 2.424029 18 C 5.634178 6.600241 6.346769 4.910562 4.044766 19 H 6.591467 7.574623 7.404379 5.850336 5.117927 20 H 5.161342 5.931657 5.942177 4.101904 3.975580 21 H 5.105759 6.317031 5.947852 5.020485 3.608285 22 H 8.083939 8.908722 8.480509 6.925624 6.012498 23 H 8.799711 9.284927 8.665846 7.165523 6.407224 24 H 9.112515 9.892578 9.087590 8.025025 6.581395 25 H 7.581458 8.419951 7.305480 6.970477 4.862882 26 H 8.451962 8.971450 7.941660 7.278965 5.786239 27 C 6.879689 6.998465 6.380682 4.948004 4.662718 28 H 7.178410 7.319804 6.911944 5.059298 5.110226 29 H 7.844050 7.886927 7.196701 5.893804 5.580244 30 H 6.304260 6.195535 5.681198 4.156629 4.364444 31 C 6.193494 6.602270 5.399536 5.340343 3.624101 32 H 5.421382 5.655026 4.462289 4.539363 3.092044 33 H 7.156948 7.419122 6.211579 6.135739 4.669442 34 H 6.196222 6.846972 5.465391 5.878376 3.537450 16 17 18 19 20 16 H 0.000000 17 H 3.085461 0.000000 18 C 3.145615 2.937522 0.000000 19 H 4.084270 3.861729 1.094673 0.000000 20 H 2.615718 3.444954 1.097478 1.774318 0.000000 21 H 3.612999 2.769358 1.099294 1.775013 1.756722 22 H 4.600044 4.007577 2.665250 2.314063 3.412379 23 H 4.687721 4.339741 4.487214 4.634910 4.966241 24 H 5.575279 4.214675 4.543193 4.558762 5.340565 25 H 4.812047 2.577248 4.449442 4.961636 5.199534 26 H 5.048065 3.774895 5.426489 5.918977 5.976424 27 C 2.796885 3.487382 4.526096 5.232215 4.552497 28 H 2.741408 3.828495 4.093687 4.643065 4.066636 29 H 3.866620 4.319012 5.513286 6.144157 5.602430 30 H 2.403850 3.799360 4.861079 5.677292 4.668793 31 C 3.739011 2.612755 5.128165 6.020344 5.394758 32 H 3.381197 2.898549 5.304425 6.293973 5.374121 33 H 4.553788 3.653536 6.063384 6.894662 6.330692 34 H 4.385176 2.420311 5.256700 6.132677 5.673091 21 22 23 24 25 21 H 0.000000 22 H 3.464320 0.000000 23 H 5.278393 2.653983 0.000000 24 H 5.088593 2.473840 1.748045 0.000000 25 H 4.613245 3.776313 3.061538 2.408317 0.000000 26 H 5.849277 4.352192 2.437473 2.571570 1.762276 27 C 5.157824 4.364897 2.858742 4.083603 3.476415 28 H 4.909448 3.707532 2.404756 3.854501 3.858716 29 H 6.154354 4.961444 2.898993 4.193671 3.716276 30 H 5.427384 5.181465 3.918456 5.144790 4.321493 31 C 5.260444 5.439522 4.315148 4.666469 2.712375 32 H 5.384888 6.043817 5.087925 5.599975 3.712275 33 H 6.276708 6.032778 4.448791 4.893518 3.103950 34 H 5.189164 5.640050 4.810041 4.765894 2.472827 26 27 28 29 30 26 H 0.000000 27 C 2.777969 0.000000 28 H 3.257655 1.095012 0.000000 29 H 2.500810 1.097014 1.772931 0.000000 30 H 3.735671 1.095264 1.769553 1.766438 0.000000 31 C 2.708497 2.508461 3.478690 2.807090 2.698479 32 H 3.738984 2.789945 3.763537 3.232743 2.530837 33 H 2.519472 2.724058 3.771155 2.575440 2.960773 34 H 3.009217 3.478399 4.349289 3.788169 3.743295 31 32 33 34 31 C 0.000000 32 H 1.095526 0.000000 33 H 1.096968 1.771684 0.000000 34 H 1.097463 1.773783 1.771507 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324462 -1.124979 -0.040882 2 6 0 -2.785577 -0.922123 -0.498580 3 6 0 -3.451422 0.294120 0.152695 4 6 0 -2.553854 1.499886 0.111133 5 6 0 -1.243271 1.465493 -0.164437 6 6 0 -0.506330 0.152558 -0.463308 7 6 0 0.871465 0.159411 0.146491 8 6 0 2.023216 -0.024932 -0.515698 9 6 0 3.336983 -0.007665 0.189847 10 6 0 4.569010 -0.216055 -0.673181 11 1 0 4.655372 0.594853 -1.409049 12 1 0 5.462437 -0.233084 -0.046128 13 1 0 4.492439 -1.152386 -1.240061 14 8 0 3.427395 0.185280 1.393633 15 1 0 2.029501 -0.189443 -1.592929 16 1 0 0.946304 0.325258 1.220989 17 1 0 -0.377276 0.096969 -1.556796 18 6 0 -0.429488 2.733638 -0.262854 19 1 0 -1.059472 3.618314 -0.125822 20 1 0 0.374012 2.768846 0.483876 21 1 0 0.059891 2.813650 -1.243953 22 1 0 -3.020166 2.466655 0.303419 23 1 0 -3.734403 0.070446 1.193177 24 1 0 -4.396332 0.521133 -0.360654 25 1 0 -2.795790 -0.792913 -1.590100 26 1 0 -3.362152 -1.832082 -0.284352 27 6 0 -1.273772 -1.355348 1.484406 28 1 0 -1.548487 -0.456299 2.045916 29 1 0 -1.968551 -2.155974 1.766751 30 1 0 -0.273561 -1.660557 1.810025 31 6 0 -0.747411 -2.361190 -0.752467 32 1 0 0.307772 -2.513919 -0.500594 33 1 0 -1.296653 -3.264215 -0.458838 34 1 0 -0.824564 -2.264380 -1.842926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1439322 0.3959150 0.3378297 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 911.2215731164 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.41D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513766/Gau-21352.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000783 -0.000292 0.000003 Ang= -0.10 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) = -582.631887493 A.U. after 11 cycles NFock= 11 Conv=0.44D-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 0.000106143 0.000293358 -0.000112884 2 6 -0.000191369 -0.000104578 -0.000204026 3 6 0.000089135 -0.000185718 0.000209548 4 6 0.000243160 0.000211334 -0.000005645 5 6 -0.000091570 -0.000103314 -0.000001572 6 6 0.000120806 -0.000334219 0.000337972 7 6 -0.000171484 -0.000007872 -0.000129878 8 6 -0.000388377 -0.000196375 -0.000973415 9 6 0.001470980 0.001110009 0.000945398 10 6 -0.000334743 0.000145296 0.000088744 11 1 -0.000077827 -0.000208623 -0.000030266 12 1 -0.000171321 0.000024618 0.000074744 13 1 -0.000153173 -0.000023295 -0.000257600 14 8 -0.000424264 -0.000681609 -0.000072466 15 1 0.000096734 -0.000142774 0.000084781 16 1 0.000051581 0.000076011 0.000208138 17 1 0.000004195 0.000101463 -0.000073366 18 6 -0.000013150 0.000016242 -0.000175570 19 1 -0.000052375 0.000009055 -0.000071634 20 1 0.000034957 0.000045182 0.000110235 21 1 0.000067608 -0.000072823 0.000073245 22 1 -0.000117685 -0.000012519 -0.000003602 23 1 -0.000056594 0.000097606 0.000008497 24 1 -0.000010642 -0.000018632 -0.000123879 25 1 0.000008458 -0.000069785 -0.000014559 26 1 0.000055887 0.000138296 -0.000024322 27 6 -0.000085258 0.000052595 0.000125759 28 1 -0.000048003 -0.000075550 -0.000083281 29 1 0.000073569 0.000064606 -0.000078439 30 1 0.000033276 -0.000053151 0.000078756 31 6 -0.000040277 -0.000126051 0.000042010 32 1 -0.000025057 -0.000029150 0.000134145 33 1 0.000016394 0.000105174 -0.000033617 34 1 -0.000019716 -0.000044808 -0.000051953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470980 RMS 0.000270386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000701572 RMS 0.000115727 Search for a local minimum. Step number 5 out of a maximum of 194 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 4 5 DE= -1.52D-05 DEPred=-3.41D-05 R= 4.46D-01 Trust test= 4.46D-01 RLast= 7.25D-02 DXMaxT set to 7.52D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00231 0.00238 0.00342 0.00484 0.00561 Eigenvalues --- 0.00599 0.00609 0.01072 0.01217 0.01480 Eigenvalues --- 0.01632 0.02443 0.02648 0.02756 0.02834 Eigenvalues --- 0.03032 0.03389 0.04110 0.04641 0.04781 Eigenvalues --- 0.05121 0.05242 0.05329 0.05360 0.05475 Eigenvalues --- 0.05512 0.05684 0.06306 0.06958 0.06994 Eigenvalues --- 0.07078 0.07129 0.07224 0.08297 0.08390 Eigenvalues --- 0.09303 0.10687 0.12607 0.14255 0.14854 Eigenvalues --- 0.15600 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16138 0.16213 0.16283 0.17672 Eigenvalues --- 0.19218 0.19848 0.22232 0.22642 0.24410 Eigenvalues --- 0.24920 0.25138 0.27009 0.27711 0.28063 Eigenvalues --- 0.28205 0.28412 0.29922 0.30352 0.31165 Eigenvalues --- 0.31194 0.31223 0.31883 0.31961 0.31979 Eigenvalues --- 0.32022 0.32083 0.32102 0.32170 0.32180 Eigenvalues --- 0.32191 0.32201 0.32211 0.32224 0.32231 Eigenvalues --- 0.32275 0.32292 0.32328 0.33123 0.33347 Eigenvalues --- 0.33431 0.34707 0.39826 0.53862 0.57542 Eigenvalues --- 0.98756 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.26326306D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87192 0.32848 -0.20040 Iteration 1 RMS(Cart)= 0.00325132 RMS(Int)= 0.00000948 Iteration 2 RMS(Cart)= 0.00001698 RMS(Int)= 0.00000242 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91869 -0.00017 -0.00026 0.00008 -0.00019 2.91850 R2 2.97587 -0.00015 0.00154 -0.00244 -0.00090 2.97498 R3 2.91664 -0.00002 0.00017 -0.00028 -0.00011 2.91653 R4 2.90770 0.00004 -0.00009 0.00029 0.00019 2.90789 R5 2.89489 0.00012 -0.00022 0.00045 0.00023 2.89513 R6 2.07717 -0.00006 0.00014 -0.00006 0.00008 2.07724 R7 2.07557 -0.00015 0.00035 -0.00042 -0.00008 2.07549 R8 2.84165 0.00011 -0.00015 0.00034 0.00019 2.84184 R9 2.08103 -0.00011 0.00023 -0.00028 -0.00004 2.08098 R10 2.07691 -0.00013 0.00026 -0.00028 -0.00002 2.07689 R11 2.53163 -0.00003 0.00004 -0.00000 0.00004 2.53167 R12 2.06064 -0.00011 0.00021 -0.00025 -0.00005 2.06059 R13 2.90072 -0.00003 -0.00023 -0.00007 -0.00030 2.90042 R14 2.85350 0.00005 -0.00009 0.00021 0.00011 2.85361 R15 2.84730 0.00005 0.00014 -0.00003 0.00010 2.84740 R16 2.08338 0.00006 -0.00014 0.00043 0.00029 2.08367 R17 2.53463 0.00010 -0.00025 0.00041 0.00016 2.53479 R18 2.05941 -0.00009 -0.00000 0.00000 -0.00000 2.05941 R19 2.81821 -0.00070 0.00244 -0.00384 -0.00141 2.81681 R20 2.05931 -0.00013 0.00017 -0.00031 -0.00013 2.05917 R21 2.86973 0.00043 -0.00116 0.00205 0.00089 2.87062 R22 2.31019 0.00016 -0.00056 0.00051 -0.00005 2.31014 R23 2.07572 -0.00022 0.00018 -0.00033 -0.00016 2.07556 R24 2.06292 -0.00011 0.00032 -0.00030 0.00002 2.06293 R25 2.07348 0.00011 0.00007 0.00031 0.00037 2.07386 R26 2.06863 -0.00008 0.00019 -0.00015 0.00004 2.06867 R27 2.07393 -0.00010 0.00017 -0.00016 0.00000 2.07394 R28 2.07736 -0.00010 0.00029 -0.00032 -0.00003 2.07734 R29 2.06927 -0.00006 0.00017 -0.00008 0.00008 2.06936 R30 2.07306 -0.00011 0.00029 -0.00034 -0.00005 2.07301 R31 2.06975 -0.00008 -0.00005 0.00018 0.00013 2.06988 R32 2.07024 -0.00013 0.00023 -0.00025 -0.00002 2.07023 R33 2.07297 -0.00011 0.00026 -0.00028 -0.00001 2.07296 R34 2.07390 -0.00005 0.00010 0.00000 0.00010 2.07401 A1 1.88119 -0.00002 -0.00033 0.00046 0.00013 1.88132 A2 1.92147 0.00001 -0.00107 0.00135 0.00028 1.92175 A3 1.89996 -0.00005 -0.00005 -0.00021 -0.00026 1.89970 A4 1.94886 0.00001 0.00165 -0.00190 -0.00025 1.94861 A5 1.91016 0.00008 -0.00036 0.00079 0.00043 1.91059 A6 1.90159 -0.00004 0.00013 -0.00045 -0.00032 1.90127 A7 1.97086 0.00005 -0.00074 0.00106 0.00031 1.97117 A8 1.89494 -0.00002 -0.00005 0.00000 -0.00004 1.89490 A9 1.90709 -0.00000 0.00003 0.00031 0.00034 1.90743 A10 1.90160 -0.00000 0.00034 -0.00056 -0.00022 1.90139 A11 1.92482 -0.00002 0.00011 -0.00024 -0.00013 1.92469 A12 1.86105 -0.00001 0.00038 -0.00068 -0.00030 1.86075 A13 1.94489 -0.00002 -0.00006 0.00004 -0.00002 1.94487 A14 1.93063 -0.00000 -0.00000 0.00004 0.00004 1.93067 A15 1.91676 0.00000 0.00004 -0.00015 -0.00011 1.91665 A16 1.92023 0.00002 -0.00008 0.00005 -0.00003 1.92019 A17 1.91202 0.00001 0.00006 -0.00022 -0.00016 1.91187 A18 1.83624 0.00000 0.00005 0.00024 0.00029 1.83654 A19 2.17612 -0.00010 0.00010 -0.00039 -0.00029 2.17582 A20 2.03843 0.00002 0.00010 -0.00012 -0.00002 2.03841 A21 2.06847 0.00008 -0.00021 0.00053 0.00032 2.06879 A22 2.13137 0.00005 -0.00007 0.00020 0.00012 2.13149 A23 2.11656 -0.00002 0.00017 -0.00030 -0.00013 2.11642 A24 2.03410 -0.00003 -0.00009 0.00007 -0.00001 2.03409 A25 1.97387 0.00006 -0.00024 0.00062 0.00037 1.97424 A26 1.95002 0.00005 0.00142 -0.00162 -0.00020 1.94982 A27 1.86081 0.00002 -0.00046 0.00090 0.00044 1.86125 A28 1.93512 -0.00007 0.00024 -0.00041 -0.00017 1.93495 A29 1.86758 -0.00001 -0.00083 0.00054 -0.00030 1.86728 A30 1.86984 -0.00006 -0.00026 0.00011 -0.00015 1.86969 A31 2.19541 0.00001 0.00036 -0.00046 -0.00009 2.19532 A32 2.05164 -0.00019 0.00068 -0.00152 -0.00084 2.05080 A33 2.03613 0.00018 -0.00104 0.00198 0.00094 2.03706 A34 2.11917 0.00020 -0.00129 0.00177 0.00048 2.11965 A35 2.11033 -0.00024 0.00182 -0.00266 -0.00084 2.10949 A36 2.05368 0.00004 -0.00053 0.00088 0.00036 2.05403 A37 2.03113 -0.00028 0.00009 -0.00083 -0.00075 2.03038 A38 2.13274 0.00006 -0.00015 0.00067 0.00050 2.13325 A39 2.11913 0.00023 0.00010 0.00033 0.00042 2.11955 A40 1.92113 -0.00001 -0.00098 0.00154 0.00056 1.92169 A41 1.91737 0.00008 0.00052 -0.00004 0.00048 1.91785 A42 1.93274 0.00024 -0.00055 0.00101 0.00046 1.93320 A43 1.90920 -0.00001 0.00049 -0.00069 -0.00021 1.90900 A44 1.86435 -0.00004 -0.00011 0.00045 0.00033 1.86468 A45 1.91831 -0.00026 0.00063 -0.00228 -0.00164 1.91667 A46 1.93950 0.00002 0.00014 0.00004 0.00019 1.93969 A47 1.95753 0.00008 -0.00055 0.00084 0.00030 1.95782 A48 1.93822 -0.00002 0.00000 -0.00025 -0.00025 1.93797 A49 1.88624 -0.00006 0.00035 -0.00077 -0.00042 1.88583 A50 1.88504 -0.00004 0.00022 -0.00062 -0.00040 1.88464 A51 1.85353 0.00002 -0.00015 0.00072 0.00057 1.85410 A52 1.95625 0.00013 -0.00045 0.00099 0.00054 1.95679 A53 1.92036 0.00004 -0.00010 0.00036 0.00025 1.92061 A54 1.94485 0.00004 0.00009 0.00003 0.00012 1.94497 A55 1.88425 -0.00007 0.00005 -0.00022 -0.00016 1.88409 A56 1.88121 -0.00009 0.00045 -0.00096 -0.00051 1.88070 A57 1.87390 -0.00006 -0.00002 -0.00028 -0.00030 1.87359 A58 1.94647 0.00004 -0.00032 0.00047 0.00015 1.94661 A59 1.92817 0.00003 0.00022 0.00001 0.00023 1.92839 A60 1.94150 0.00006 -0.00032 0.00063 0.00032 1.94182 A61 1.88173 -0.00004 0.00014 -0.00044 -0.00030 1.88143 A62 1.88436 -0.00005 0.00017 -0.00041 -0.00024 1.88412 A63 1.87904 -0.00004 0.00013 -0.00032 -0.00019 1.87885 D1 -1.06726 0.00001 -0.00148 0.00221 0.00074 -1.06652 D2 1.04351 0.00003 -0.00156 0.00220 0.00064 1.04415 D3 3.06689 0.00001 -0.00112 0.00156 0.00044 3.06733 D4 1.06226 0.00002 -0.00031 0.00099 0.00068 1.06294 D5 -3.11016 0.00004 -0.00040 0.00098 0.00058 -3.10958 D6 -1.08678 0.00001 0.00004 0.00034 0.00038 -1.08640 D7 -3.13756 -0.00005 -0.00083 0.00112 0.00030 -3.13727 D8 -1.02680 -0.00003 -0.00091 0.00111 0.00020 -1.02660 D9 0.99658 -0.00006 -0.00047 0.00047 -0.00000 0.99658 D10 0.77033 0.00001 -0.00007 -0.00023 -0.00031 0.77002 D11 2.96838 0.00001 0.00121 -0.00161 -0.00041 2.96797 D12 -1.27737 -0.00002 0.00137 -0.00180 -0.00043 -1.27781 D13 -1.34215 -0.00000 0.00046 -0.00104 -0.00059 -1.34274 D14 0.85589 -0.00000 0.00174 -0.00242 -0.00069 0.85521 D15 2.89333 -0.00003 0.00190 -0.00261 -0.00071 2.89262 D16 2.83410 -0.00002 -0.00053 0.00022 -0.00031 2.83379 D17 -1.25104 -0.00002 0.00075 -0.00116 -0.00041 -1.25145 D18 0.78639 -0.00005 0.00092 -0.00135 -0.00043 0.78596 D19 -1.19131 -0.00004 -0.00416 0.00329 -0.00087 -1.19218 D20 0.90549 -0.00002 -0.00446 0.00392 -0.00054 0.90495 D21 2.98195 -0.00004 -0.00449 0.00381 -0.00068 2.98127 D22 0.89757 -0.00005 -0.00422 0.00354 -0.00068 0.89689 D23 2.99438 -0.00003 -0.00452 0.00416 -0.00035 2.99402 D24 -1.21235 -0.00005 -0.00455 0.00406 -0.00049 -1.21284 D25 3.00950 0.00004 -0.00353 0.00301 -0.00052 3.00898 D26 -1.17688 0.00006 -0.00383 0.00364 -0.00019 -1.17708 D27 0.89957 0.00004 -0.00387 0.00353 -0.00033 0.89924 D28 3.08713 0.00002 -0.00228 0.00449 0.00221 3.08934 D29 -1.10358 0.00002 -0.00217 0.00425 0.00208 -1.10150 D30 0.98227 0.00002 -0.00206 0.00427 0.00220 0.98447 D31 1.03510 0.00003 -0.00165 0.00361 0.00196 1.03706 D32 3.12758 0.00002 -0.00153 0.00336 0.00183 3.12941 D33 -1.06976 0.00002 -0.00143 0.00338 0.00195 -1.06781 D34 -1.10034 -0.00001 -0.00353 0.00574 0.00221 -1.09813 D35 0.99213 -0.00002 -0.00342 0.00550 0.00208 0.99421 D36 3.07798 -0.00002 -0.00331 0.00551 0.00220 3.08018 D37 0.80621 0.00000 0.00155 -0.00176 -0.00022 0.80600 D38 -1.33580 -0.00000 0.00169 -0.00188 -0.00019 -1.33599 D39 2.92815 -0.00000 0.00161 -0.00211 -0.00050 2.92765 D40 -1.30076 -0.00001 0.00186 -0.00207 -0.00021 -1.30098 D41 2.84041 -0.00001 0.00200 -0.00219 -0.00018 2.84022 D42 0.82117 -0.00001 0.00192 -0.00242 -0.00050 0.82068 D43 2.94538 0.00002 0.00114 -0.00079 0.00035 2.94573 D44 0.80336 0.00001 0.00128 -0.00091 0.00038 0.80374 D45 -1.21587 0.00001 0.00120 -0.00114 0.00006 -1.21581 D46 -0.25353 0.00001 0.00034 -0.00112 -0.00078 -0.25432 D47 2.86804 -0.00000 -0.00059 0.00030 -0.00030 2.86774 D48 1.89444 -0.00000 0.00024 -0.00101 -0.00077 1.89367 D49 -1.26717 -0.00001 -0.00069 0.00041 -0.00028 -1.26746 D50 -2.37822 0.00001 0.00029 -0.00082 -0.00052 -2.37874 D51 0.74335 0.00000 -0.00064 0.00060 -0.00004 0.74331 D52 -0.00819 0.00003 -0.00215 0.00343 0.00127 -0.00691 D53 3.08001 0.00001 -0.00196 0.00273 0.00077 3.08077 D54 -3.12944 0.00004 -0.00121 0.00200 0.00079 -3.12866 D55 -0.04125 0.00002 -0.00102 0.00130 0.00028 -0.04097 D56 -0.26860 -0.00003 0.00201 -0.00268 -0.00067 -0.26927 D57 -2.47459 -0.00009 0.00010 -0.00066 -0.00056 -2.47515 D58 1.77513 0.00002 0.00077 -0.00088 -0.00011 1.77502 D59 2.92401 -0.00001 0.00182 -0.00200 -0.00018 2.92383 D60 0.71802 -0.00007 -0.00008 0.00001 -0.00007 0.71795 D61 -1.31544 0.00004 0.00058 -0.00021 0.00037 -1.31507 D62 -0.04248 0.00000 0.00051 0.00022 0.00073 -0.04175 D63 2.07102 -0.00001 0.00069 -0.00015 0.00053 2.07156 D64 -2.14125 0.00005 0.00013 0.00115 0.00128 -2.13997 D65 3.04855 -0.00001 0.00069 -0.00043 0.00026 3.04881 D66 -1.12112 -0.00003 0.00087 -0.00081 0.00006 -1.12106 D67 0.94979 0.00003 0.00031 0.00050 0.00081 0.95059 D68 1.90977 -0.00000 0.00026 -0.00114 -0.00088 1.90889 D69 -1.22834 -0.00008 -0.00129 -0.00122 -0.00251 -1.23085 D70 -2.15427 0.00006 0.00123 -0.00190 -0.00067 -2.15494 D71 0.99081 -0.00001 -0.00032 -0.00198 -0.00230 0.98851 D72 -0.12220 -0.00002 0.00021 -0.00141 -0.00121 -0.12341 D73 3.02288 -0.00009 -0.00134 -0.00150 -0.00284 3.02004 D74 -3.13432 -0.00008 -0.00143 -0.00002 -0.00145 -3.13577 D75 0.01119 -0.00005 -0.00138 0.00020 -0.00119 0.01000 D76 0.00381 -0.00000 0.00011 0.00006 0.00017 0.00398 D77 -3.13386 0.00002 0.00016 0.00028 0.00043 -3.13343 D78 -3.13225 -0.00025 -0.00297 -0.00470 -0.00767 -3.13992 D79 -0.01126 0.00031 0.00327 0.00520 0.00847 -0.00280 D80 0.00554 -0.00027 -0.00301 -0.00492 -0.00793 -0.00239 D81 3.12653 0.00028 0.00323 0.00498 0.00821 3.13474 D82 1.08675 0.00025 0.00131 0.00088 0.00219 1.08894 D83 -3.09305 0.00028 0.00162 0.00097 0.00259 -3.09046 D84 -0.97081 0.00016 0.00241 -0.00125 0.00115 -0.96965 D85 -2.03441 -0.00030 -0.00487 -0.00895 -0.01382 -2.04823 D86 0.06897 -0.00027 -0.00456 -0.00885 -0.01341 0.05556 D87 2.19122 -0.00039 -0.00377 -0.01107 -0.01485 2.17637 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.021737 0.001800 NO RMS Displacement 0.003256 0.001200 NO Predicted change in Energy=-1.580190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031238 -0.017223 0.047555 2 6 0 0.055863 -0.053707 1.589070 3 6 0 1.498168 -0.063032 2.105601 4 6 0 2.340256 0.965717 1.402686 5 6 0 1.990638 1.593073 0.271759 6 6 0 0.662064 1.308630 -0.442176 7 6 0 0.842696 1.323655 -1.938013 8 6 0 0.170159 2.099120 -2.801482 9 6 0 0.422537 2.029208 -4.268886 10 6 0 -0.402874 2.960843 -5.139698 11 1 0 -0.183736 4.006966 -4.886802 12 1 0 -0.172153 2.786718 -6.192392 13 1 0 -1.475479 2.809262 -4.963886 14 8 0 1.249798 1.270221 -4.752642 15 1 0 -0.579795 2.807165 -2.449888 16 1 0 1.582724 0.645486 -2.362386 17 1 0 -0.022793 2.135027 -0.189519 18 6 0 2.861620 2.671146 -0.327788 19 1 0 3.737190 2.865691 0.299813 20 1 0 3.215371 2.406811 -1.332501 21 1 0 2.305436 3.613169 -0.435800 22 1 0 3.292820 1.222010 1.867387 23 1 0 1.946166 -1.061959 1.986839 24 1 0 1.507767 0.130851 3.187365 25 1 0 -0.460986 0.829757 1.989899 26 1 0 -0.487842 -0.931904 1.962469 27 6 0 0.645111 -1.268306 -0.551870 28 1 0 1.729877 -1.262151 -0.402227 29 1 0 0.244042 -2.174416 -0.081238 30 1 0 0.456801 -1.348425 -1.627914 31 6 0 -1.513252 -0.004118 -0.366371 32 1 0 -1.626513 0.074957 -1.453144 33 1 0 -2.010194 -0.927315 -0.043755 34 1 0 -2.046869 0.838554 0.091557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544405 0.000000 3 C 2.564515 1.532036 0.000000 4 C 2.902850 2.508469 1.503838 0.000000 5 C 2.594476 2.861914 2.519561 1.339703 0.000000 6 C 1.574290 2.519802 3.011926 2.517426 1.534836 7 C 2.550332 3.867370 4.324739 3.678461 2.504686 8 C 3.554783 4.891286 5.524308 4.865075 3.607637 9 C 4.798484 6.228052 6.794743 6.080739 4.823548 10 C 5.992877 7.387440 8.077880 7.369401 6.073184 11 H 6.369084 7.647444 8.263619 7.428149 6.096354 12 H 6.842432 8.286806 8.931279 8.204478 6.920094 13 H 5.932064 7.313196 8.189646 7.647989 6.395706 14 O 5.132295 6.587532 6.991048 6.258584 5.088976 15 H 3.809895 4.990173 5.771346 5.173002 3.935544 16 H 2.975209 4.293505 4.524606 3.853851 2.828964 17 H 2.165284 2.821369 3.523118 3.080001 2.135508 18 C 3.966967 4.355621 3.905907 2.484923 1.510068 19 H 4.751407 4.872087 4.105059 2.603392 2.161200 20 H 4.280300 4.957038 4.568311 3.213071 2.176187 21 H 4.344354 4.754646 4.541460 3.223390 2.163451 22 H 3.987085 3.490387 2.220103 1.090418 2.092700 23 H 2.960139 2.178999 1.101209 2.146628 3.161119 24 H 3.499838 2.167171 1.099043 2.138953 3.297274 25 H 2.162119 1.099230 2.156095 2.865356 3.089518 26 H 2.170720 1.098304 2.172478 3.451444 3.921336 27 C 1.543363 2.531025 3.040155 3.418284 3.267461 28 H 2.203106 2.868436 2.789404 2.931496 2.945261 29 H 2.178497 2.706057 3.288318 4.056671 4.167635 30 H 2.194875 3.490849 4.083603 4.252904 3.822804 31 C 1.538789 2.507655 3.896507 4.349675 3.903265 32 H 2.192144 3.478794 4.737862 4.968347 4.285294 33 H 2.180109 2.774510 4.204203 4.960059 4.739047 34 H 2.190219 2.731329 4.175706 4.580622 4.111355 6 7 8 9 10 6 C 0.000000 7 C 1.506779 0.000000 8 C 2.536370 1.341354 0.000000 9 C 3.901322 2.471296 1.490589 0.000000 10 C 5.092211 3.805603 2.556987 1.519065 0.000000 11 H 5.267931 4.116925 2.848452 2.158915 1.098340 12 H 5.995469 4.611964 3.476814 2.151128 1.091657 13 H 5.221767 4.091072 2.808632 2.166557 1.097437 14 O 4.350519 2.844419 2.379016 1.222474 2.395692 15 H 2.796199 2.118088 1.089668 2.217801 2.700000 16 H 2.230377 1.089793 2.073934 2.625922 4.125159 17 H 1.102632 2.112967 2.619327 4.104967 5.032962 18 C 2.589900 2.912835 3.700046 4.679046 5.821969 19 H 3.525817 3.970369 4.788463 5.706105 6.836480 20 H 2.918572 2.677585 3.394982 4.069996 5.281420 21 H 2.830479 3.104533 3.528201 4.554864 5.466912 22 H 3.501780 4.527086 5.684952 6.822312 8.110544 23 H 3.628874 4.723692 6.006217 7.142189 8.514015 24 H 3.908445 5.304206 6.444344 7.770274 8.999965 25 H 2.721314 4.167976 4.996695 6.433637 7.441509 26 H 3.482039 4.698047 5.684655 6.958934 8.099474 27 C 2.579326 2.945963 4.077487 4.973867 6.327096 28 H 2.784015 3.135622 4.414442 5.243400 6.695218 29 H 3.526560 4.005310 5.066389 5.936221 7.237224 30 H 2.916856 2.717553 3.653081 4.287694 5.625075 31 C 2.541860 3.127864 3.631425 4.807423 5.727878 32 H 2.789550 2.809153 3.023786 3.993257 4.839040 33 H 3.507015 4.098057 4.638783 5.701837 6.608320 34 H 2.800743 3.564277 3.856672 5.150639 5.879869 11 12 13 14 15 11 H 0.000000 12 H 1.787093 0.000000 13 H 1.763246 1.791198 0.000000 14 O 3.092376 2.528753 3.136942 0.000000 15 H 2.744984 3.764695 2.668791 3.318476 0.000000 16 H 4.559891 4.725824 4.560958 2.492881 3.058922 17 H 5.059104 6.039991 5.035819 4.815544 2.423074 18 C 5.642980 6.603841 6.350032 4.913236 4.045386 19 H 6.601299 7.578781 7.408213 5.853199 5.118656 20 H 5.171797 5.936176 5.945839 4.105201 3.976446 21 H 5.114926 6.321378 5.953582 5.023833 3.609813 22 H 8.090828 8.911475 8.480703 6.928278 6.012381 23 H 8.802126 9.284364 8.660634 7.165514 6.405868 24 H 9.114693 9.892199 9.083861 8.025485 6.580212 25 H 7.580274 8.418017 7.300874 6.970125 4.861683 26 H 8.449701 8.968254 7.933861 7.277462 5.784288 27 C 6.878018 6.994758 6.370978 4.945326 4.659650 28 H 7.178923 7.316904 6.903582 5.056629 5.107527 29 H 7.841296 7.882403 7.185684 5.890593 5.577218 30 H 6.301655 6.191079 5.669989 4.153322 4.361090 31 C 6.187949 6.597714 5.390147 5.338329 3.621560 32 H 5.415931 5.650600 4.452476 4.537456 3.090967 33 H 7.151097 7.414727 6.201260 6.134356 4.667104 34 H 6.188228 6.840900 5.455977 5.875424 3.533649 16 17 18 19 20 16 H 0.000000 17 H 3.085088 0.000000 18 C 3.143003 2.937070 0.000000 19 H 4.081463 3.861449 1.094693 0.000000 20 H 2.613134 3.444704 1.097480 1.774067 0.000000 21 H 3.611259 2.768791 1.099279 1.774759 1.757087 22 H 4.598673 4.007212 2.665468 2.314398 3.413068 23 H 4.686493 4.339822 4.486828 4.634680 4.966011 24 H 5.574065 4.214579 4.543381 4.559346 5.340889 25 H 4.811766 2.577907 4.449954 4.962469 5.200101 26 H 5.047750 3.775366 5.426429 5.919210 5.976423 27 C 2.796370 3.487130 4.525749 5.232231 4.552155 28 H 2.739153 3.828566 4.093557 4.643409 4.066127 29 H 3.866207 4.319054 5.512891 6.144100 5.601973 30 H 2.404753 3.799135 4.861114 5.677663 4.668917 31 C 3.740472 2.613176 5.128160 6.020527 5.394985 32 H 3.383996 2.900440 5.305653 6.295265 5.375494 33 H 4.556184 3.653622 6.063346 6.894734 6.331177 34 H 4.385551 2.420068 5.256187 6.132536 5.672614 21 22 23 24 25 21 H 0.000000 22 H 3.463703 0.000000 23 H 5.277791 2.654103 0.000000 24 H 5.088235 2.473739 1.748214 0.000000 25 H 4.613511 3.776232 3.061533 2.407983 0.000000 26 H 5.849084 4.352217 2.437602 2.571433 1.762079 27 C 5.157417 4.366330 2.860134 4.084567 3.476480 28 H 4.909291 3.710121 2.407176 3.856806 3.859823 29 H 6.153958 4.962650 2.900298 4.194641 3.716413 30 H 5.427338 5.183365 3.920039 5.145842 4.321502 31 C 5.260414 5.439797 4.315576 4.666241 2.711941 32 H 5.386478 6.044956 5.088231 5.600103 3.712509 33 H 6.276492 6.032746 4.449071 4.892433 3.102112 34 H 5.188367 5.640292 4.811276 4.766582 2.473622 26 27 28 29 30 26 H 0.000000 27 C 2.778246 0.000000 28 H 3.258700 1.095056 0.000000 29 H 2.501245 1.096990 1.772842 0.000000 30 H 3.735865 1.095331 1.769315 1.766277 0.000000 31 C 2.708459 2.508209 3.478767 2.807058 2.698102 32 H 3.738550 2.788715 3.762664 3.231220 2.529181 33 H 2.518435 2.724904 3.772102 2.576479 2.961918 34 H 3.010880 3.478451 4.349782 3.788947 3.742702 31 32 33 34 31 C 0.000000 32 H 1.095516 0.000000 33 H 1.096962 1.771479 0.000000 34 H 1.097517 1.773663 1.771426 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322499 -1.125319 -0.040633 2 6 0 -2.784020 -0.924888 -0.497766 3 6 0 -3.451767 0.290852 0.152789 4 6 0 -2.556029 1.498070 0.110273 5 6 0 -1.245250 1.465040 -0.164632 6 6 0 -0.506711 0.153105 -0.463140 7 6 0 0.871050 0.162079 0.146841 8 6 0 2.023101 -0.021579 -0.515186 9 6 0 3.336629 -0.000514 0.189126 10 6 0 4.567511 -0.219017 -0.673860 11 1 0 4.656263 0.586082 -1.415675 12 1 0 5.461759 -0.234995 -0.047935 13 1 0 4.488279 -1.159670 -1.233559 14 8 0 3.427459 0.186460 1.393797 15 1 0 2.028618 -0.188072 -1.592046 16 1 0 0.944755 0.330606 1.220999 17 1 0 -0.377258 0.097934 -1.556755 18 6 0 -0.432995 2.734224 -0.263214 19 1 0 -1.063892 3.618274 -0.126187 20 1 0 0.370511 2.770836 0.483445 21 1 0 0.055612 2.814809 -1.244634 22 1 0 -3.023894 2.464242 0.301646 23 1 0 -3.734266 0.067511 1.193450 24 1 0 -4.396919 0.516099 -0.360870 25 1 0 -2.794862 -0.796343 -1.589401 26 1 0 -3.359400 -1.835447 -0.283076 27 6 0 -1.270432 -1.355562 1.484571 28 1 0 -1.545377 -0.456969 2.046785 29 1 0 -1.964000 -2.156923 1.767714 30 1 0 -0.269650 -1.659773 1.809595 31 6 0 -0.744176 -2.361077 -0.752192 32 1 0 0.310744 -2.513738 -0.499223 33 1 0 -1.293262 -3.264567 -0.459724 34 1 0 -0.819910 -2.264052 -1.842785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1437508 0.3960207 0.3378919 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 911.2506934813 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.41D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513766/Gau-21352.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000187 -0.000052 -0.000331 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) = -582.631903100 A.U. after 9 cycles NFock= 9 Conv=0.87D-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 0.000008974 0.000147905 -0.000047233 2 6 -0.000147569 -0.000058109 -0.000079626 3 6 0.000055584 -0.000100533 0.000167017 4 6 0.000159336 0.000112969 -0.000049079 5 6 0.000046016 -0.000068602 0.000053058 6 6 -0.000027493 -0.000181031 0.000202873 7 6 -0.000054766 0.000102492 -0.000101649 8 6 0.000093768 0.000106452 -0.000480555 9 6 -0.000199803 -0.000195308 0.000368492 10 6 0.000135468 0.000491535 0.000019099 11 1 -0.000160328 -0.000116974 -0.000047112 12 1 -0.000064890 -0.000009687 0.000087404 13 1 0.000036829 -0.000094937 -0.000074121 14 8 0.000111964 -0.000141914 -0.000031118 15 1 0.000091955 -0.000064723 0.000056533 16 1 0.000005117 0.000093366 0.000117907 17 1 0.000032360 0.000014639 -0.000078662 18 6 0.000007354 0.000049376 -0.000107854 19 1 -0.000068861 -0.000022415 -0.000044645 20 1 -0.000016807 0.000057800 0.000104828 21 1 0.000068452 -0.000067303 0.000008224 22 1 -0.000100024 -0.000007939 -0.000026488 23 1 -0.000050823 0.000089868 0.000014348 24 1 -0.000010962 -0.000050064 -0.000115851 25 1 0.000022664 -0.000075830 -0.000034879 26 1 0.000050021 0.000101875 -0.000047683 27 6 -0.000027796 -0.000062036 0.000055326 28 1 -0.000068692 -0.000036882 -0.000028882 29 1 0.000058613 0.000062940 -0.000049631 30 1 0.000016827 -0.000022506 0.000113654 31 6 -0.000078725 -0.000065376 0.000016279 32 1 0.000001445 -0.000013059 0.000117021 33 1 0.000050623 0.000088647 -0.000019627 34 1 0.000024167 -0.000064636 -0.000037367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491535 RMS 0.000113112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000337170 RMS 0.000062227 Search for a local minimum. Step number 6 out of a maximum of 194 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 4 5 6 DE= -1.56D-05 DEPred=-1.58D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 1.2645D+00 9.3052D-02 Trust test= 9.88D-01 RLast= 3.10D-02 DXMaxT set to 7.52D-01 ITU= 1 0 1 1 1 0 Eigenvalues --- 0.00231 0.00236 0.00279 0.00484 0.00560 Eigenvalues --- 0.00600 0.00610 0.01070 0.01219 0.01490 Eigenvalues --- 0.01637 0.02635 0.02732 0.02795 0.03028 Eigenvalues --- 0.03372 0.03699 0.04108 0.04635 0.04761 Eigenvalues --- 0.05084 0.05246 0.05320 0.05357 0.05474 Eigenvalues --- 0.05507 0.05683 0.06256 0.06832 0.06970 Eigenvalues --- 0.07046 0.07149 0.07210 0.08302 0.08406 Eigenvalues --- 0.09304 0.10682 0.12589 0.14577 0.14840 Eigenvalues --- 0.15342 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16019 0.16165 0.16192 0.16773 0.17802 Eigenvalues --- 0.19235 0.20644 0.22286 0.22621 0.24354 Eigenvalues --- 0.24893 0.25150 0.26917 0.27971 0.28084 Eigenvalues --- 0.28223 0.28413 0.29737 0.30361 0.31171 Eigenvalues --- 0.31214 0.31334 0.31953 0.31978 0.32015 Eigenvalues --- 0.32023 0.32099 0.32128 0.32174 0.32178 Eigenvalues --- 0.32191 0.32204 0.32211 0.32224 0.32231 Eigenvalues --- 0.32276 0.32293 0.32417 0.33176 0.33375 Eigenvalues --- 0.33540 0.35096 0.41717 0.53913 0.57576 Eigenvalues --- 0.99390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-8.82126188D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67475 -0.38891 -0.14583 -0.14000 Iteration 1 RMS(Cart)= 0.00459566 RMS(Int)= 0.00003673 Iteration 2 RMS(Cart)= 0.00003763 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91850 -0.00014 -0.00015 -0.00042 -0.00057 2.91793 R2 2.97498 0.00002 0.00008 -0.00041 -0.00033 2.97465 R3 2.91653 0.00000 -0.00008 0.00003 -0.00005 2.91648 R4 2.90789 -0.00002 0.00024 -0.00018 0.00007 2.90796 R5 2.89513 0.00006 -0.00010 0.00035 0.00025 2.89538 R6 2.07724 -0.00008 0.00049 -0.00055 -0.00006 2.07718 R7 2.07549 -0.00012 0.00056 -0.00078 -0.00021 2.07528 R8 2.84184 0.00008 -0.00011 0.00042 0.00031 2.84216 R9 2.08098 -0.00010 0.00044 -0.00063 -0.00018 2.08080 R10 2.07689 -0.00012 0.00057 -0.00076 -0.00020 2.07669 R11 2.53167 -0.00006 0.00022 -0.00024 -0.00001 2.53166 R12 2.06059 -0.00010 0.00038 -0.00056 -0.00018 2.06041 R13 2.90042 0.00003 -0.00088 0.00057 -0.00030 2.90012 R14 2.85361 0.00002 0.00005 0.00008 0.00012 2.85374 R15 2.84740 0.00009 0.00006 0.00024 0.00030 2.84770 R16 2.08367 -0.00003 0.00038 -0.00025 0.00013 2.08381 R17 2.53479 0.00003 -0.00022 0.00020 -0.00002 2.53477 R18 2.05941 -0.00010 0.00026 -0.00042 -0.00015 2.05926 R19 2.81681 -0.00034 0.00306 -0.00355 -0.00049 2.81631 R20 2.05917 -0.00009 0.00009 -0.00033 -0.00024 2.05893 R21 2.87062 0.00020 -0.00068 0.00136 0.00068 2.87130 R22 2.31014 0.00018 -0.00123 0.00097 -0.00026 2.30988 R23 2.07556 -0.00015 0.00043 -0.00079 -0.00036 2.07520 R24 2.06293 -0.00010 0.00058 -0.00067 -0.00009 2.06285 R25 2.07386 -0.00003 0.00069 -0.00046 0.00023 2.07408 R26 2.06867 -0.00008 0.00043 -0.00051 -0.00008 2.06859 R27 2.07394 -0.00011 0.00043 -0.00063 -0.00020 2.07374 R28 2.07734 -0.00009 0.00053 -0.00065 -0.00012 2.07722 R29 2.06936 -0.00007 0.00049 -0.00051 -0.00002 2.06933 R30 2.07301 -0.00009 0.00046 -0.00060 -0.00014 2.07287 R31 2.06988 -0.00011 0.00048 -0.00060 -0.00012 2.06975 R32 2.07023 -0.00012 0.00055 -0.00072 -0.00017 2.07006 R33 2.07296 -0.00010 0.00052 -0.00066 -0.00014 2.07282 R34 2.07401 -0.00008 0.00044 -0.00049 -0.00004 2.07396 A1 1.88132 0.00000 0.00030 -0.00034 -0.00005 1.88127 A2 1.92175 -0.00004 0.00018 -0.00066 -0.00048 1.92128 A3 1.89970 -0.00003 0.00057 -0.00111 -0.00054 1.89916 A4 1.94861 0.00004 0.00008 0.00055 0.00063 1.94924 A5 1.91059 0.00003 -0.00081 0.00146 0.00066 1.91124 A6 1.90127 -0.00001 -0.00030 0.00007 -0.00024 1.90103 A7 1.97117 0.00002 -0.00057 0.00061 0.00004 1.97121 A8 1.89490 -0.00000 0.00002 -0.00004 -0.00002 1.89488 A9 1.90743 -0.00002 0.00080 -0.00061 0.00019 1.90763 A10 1.90139 0.00001 -0.00023 0.00024 0.00001 1.90140 A11 1.92469 -0.00000 -0.00004 -0.00000 -0.00005 1.92465 A12 1.86075 -0.00000 0.00005 -0.00025 -0.00020 1.86055 A13 1.94487 -0.00001 -0.00027 0.00017 -0.00010 1.94477 A14 1.93067 -0.00001 0.00007 -0.00014 -0.00006 1.93061 A15 1.91665 -0.00000 0.00004 -0.00012 -0.00009 1.91657 A16 1.92019 0.00001 0.00002 -0.00002 0.00000 1.92020 A17 1.91187 0.00002 -0.00044 0.00053 0.00009 1.91195 A18 1.83654 -0.00001 0.00062 -0.00045 0.00017 1.83671 A19 2.17582 -0.00003 -0.00019 -0.00015 -0.00034 2.17548 A20 2.03841 0.00001 0.00010 -0.00001 0.00009 2.03850 A21 2.06879 0.00002 0.00009 0.00016 0.00025 2.06904 A22 2.13149 0.00002 0.00023 -0.00013 0.00009 2.13159 A23 2.11642 -0.00000 -0.00012 0.00006 -0.00005 2.11637 A24 2.03409 -0.00002 -0.00013 0.00005 -0.00008 2.03401 A25 1.97424 -0.00000 0.00022 0.00010 0.00032 1.97456 A26 1.94982 0.00013 -0.00012 0.00091 0.00080 1.95062 A27 1.86125 -0.00001 0.00026 0.00006 0.00032 1.86158 A28 1.93495 -0.00008 0.00003 -0.00034 -0.00031 1.93464 A29 1.86728 0.00002 -0.00108 0.00064 -0.00044 1.86684 A30 1.86969 -0.00007 0.00067 -0.00147 -0.00080 1.86889 A31 2.19532 0.00003 0.00052 -0.00032 0.00019 2.19552 A32 2.05080 -0.00010 -0.00007 -0.00079 -0.00086 2.04994 A33 2.03706 0.00007 -0.00044 0.00111 0.00067 2.03773 A34 2.11965 0.00015 -0.00193 0.00212 0.00019 2.11983 A35 2.10949 -0.00017 0.00240 -0.00276 -0.00037 2.10913 A36 2.05403 0.00001 -0.00046 0.00065 0.00018 2.05422 A37 2.03038 -0.00013 -0.00131 0.00016 -0.00117 2.02921 A38 2.13325 0.00001 0.00048 -0.00025 0.00022 2.13346 A39 2.11955 0.00012 0.00090 0.00007 0.00096 2.12051 A40 1.92169 0.00019 0.00049 0.00152 0.00201 1.92369 A41 1.91785 -0.00001 0.00189 -0.00139 0.00050 1.91836 A42 1.93320 -0.00009 -0.00137 0.00012 -0.00126 1.93195 A43 1.90900 -0.00001 0.00020 0.00028 0.00048 1.90948 A44 1.86468 -0.00003 0.00024 -0.00007 0.00017 1.86485 A45 1.91667 -0.00005 -0.00150 -0.00042 -0.00192 1.91475 A46 1.93969 -0.00003 0.00067 -0.00065 0.00002 1.93971 A47 1.95782 0.00005 -0.00032 0.00066 0.00034 1.95816 A48 1.93797 0.00003 -0.00070 0.00060 -0.00010 1.93787 A49 1.88583 -0.00002 -0.00008 -0.00021 -0.00029 1.88553 A50 1.88464 -0.00001 -0.00034 -0.00001 -0.00035 1.88429 A51 1.85410 -0.00003 0.00079 -0.00042 0.00037 1.85447 A52 1.95679 0.00005 0.00010 0.00043 0.00053 1.95732 A53 1.92061 0.00002 0.00021 0.00003 0.00024 1.92085 A54 1.94497 0.00002 0.00011 0.00007 0.00019 1.94516 A55 1.88409 -0.00004 0.00004 -0.00033 -0.00029 1.88379 A56 1.88070 -0.00003 -0.00033 -0.00003 -0.00037 1.88033 A57 1.87359 -0.00003 -0.00015 -0.00021 -0.00036 1.87324 A58 1.94661 0.00002 -0.00034 0.00041 0.00007 1.94668 A59 1.92839 -0.00002 0.00083 -0.00067 0.00015 1.92855 A60 1.94182 0.00002 0.00004 0.00021 0.00025 1.94207 A61 1.88143 -0.00000 -0.00035 0.00015 -0.00020 1.88123 A62 1.88412 -0.00001 -0.00015 0.00002 -0.00013 1.88399 A63 1.87885 -0.00001 -0.00006 -0.00011 -0.00017 1.87868 D1 -1.06652 -0.00001 -0.00038 0.00041 0.00003 -1.06649 D2 1.04415 0.00001 -0.00103 0.00109 0.00006 1.04420 D3 3.06733 -0.00001 -0.00052 0.00044 -0.00008 3.06725 D4 1.06294 0.00002 0.00002 0.00047 0.00048 1.06342 D5 -3.10958 0.00004 -0.00063 0.00115 0.00051 -3.10907 D6 -1.08640 0.00002 -0.00012 0.00049 0.00037 -1.08603 D7 -3.13727 -0.00003 0.00010 -0.00053 -0.00042 -3.13769 D8 -1.02660 -0.00002 -0.00055 0.00015 -0.00040 -1.02700 D9 0.99658 -0.00003 -0.00004 -0.00050 -0.00054 0.99604 D10 0.77002 0.00000 -0.00169 0.00137 -0.00032 0.76970 D11 2.96797 -0.00000 -0.00157 0.00174 0.00017 2.96814 D12 -1.27781 -0.00002 -0.00067 0.00050 -0.00017 -1.27798 D13 -1.34274 0.00003 -0.00217 0.00208 -0.00009 -1.34283 D14 0.85521 0.00002 -0.00204 0.00244 0.00040 0.85561 D15 2.89262 0.00000 -0.00114 0.00120 0.00006 2.89268 D16 2.83379 -0.00001 -0.00129 0.00066 -0.00063 2.83316 D17 -1.25145 -0.00002 -0.00117 0.00102 -0.00014 -1.25159 D18 0.78596 -0.00003 -0.00027 -0.00022 -0.00048 0.78548 D19 -1.19218 -0.00002 -0.00142 -0.00155 -0.00297 -1.19515 D20 0.90495 -0.00003 -0.00117 -0.00166 -0.00283 0.90212 D21 2.98127 -0.00003 -0.00114 -0.00186 -0.00300 2.97827 D22 0.89689 -0.00002 -0.00087 -0.00207 -0.00294 0.89395 D23 2.99402 -0.00002 -0.00062 -0.00218 -0.00280 2.99122 D24 -1.21284 -0.00003 -0.00059 -0.00237 -0.00297 -1.21581 D25 3.00898 0.00004 -0.00204 0.00016 -0.00188 3.00710 D26 -1.17708 0.00004 -0.00178 0.00005 -0.00174 -1.17881 D27 0.89924 0.00003 -0.00176 -0.00015 -0.00191 0.89734 D28 3.08934 0.00003 -0.00159 0.00303 0.00143 3.09077 D29 -1.10150 0.00003 -0.00170 0.00303 0.00133 -1.10017 D30 0.98447 0.00002 -0.00120 0.00258 0.00138 0.98585 D31 1.03706 0.00003 -0.00182 0.00325 0.00143 1.03849 D32 3.12941 0.00002 -0.00193 0.00325 0.00132 3.13073 D33 -1.06781 0.00002 -0.00143 0.00281 0.00138 -1.06643 D34 -1.09813 -0.00004 -0.00121 0.00160 0.00039 -1.09774 D35 0.99421 -0.00004 -0.00132 0.00161 0.00029 0.99450 D36 3.08018 -0.00005 -0.00082 0.00116 0.00034 3.08052 D37 0.80600 0.00001 0.00188 -0.00126 0.00061 0.80661 D38 -1.33599 0.00001 0.00199 -0.00126 0.00072 -1.33527 D39 2.92765 0.00002 0.00117 -0.00056 0.00060 2.92825 D40 -1.30098 -0.00000 0.00239 -0.00179 0.00060 -1.30037 D41 2.84022 -0.00000 0.00250 -0.00178 0.00071 2.84093 D42 0.82068 0.00001 0.00168 -0.00109 0.00059 0.82126 D43 2.94573 -0.00000 0.00248 -0.00162 0.00086 2.94659 D44 0.80374 -0.00001 0.00259 -0.00162 0.00097 0.80471 D45 -1.21581 0.00001 0.00177 -0.00092 0.00085 -1.21496 D46 -0.25432 0.00001 -0.00139 0.00059 -0.00081 -0.25512 D47 2.86774 -0.00001 -0.00159 0.00039 -0.00120 2.86654 D48 1.89367 0.00001 -0.00147 0.00052 -0.00095 1.89272 D49 -1.26746 -0.00001 -0.00167 0.00032 -0.00134 -1.26880 D50 -2.37874 0.00001 -0.00096 0.00027 -0.00069 -2.37944 D51 0.74331 -0.00001 -0.00116 0.00007 -0.00108 0.74223 D52 -0.00691 -0.00000 -0.00099 0.00151 0.00052 -0.00640 D53 3.08077 -0.00001 -0.00131 0.00095 -0.00036 3.08041 D54 -3.12866 0.00002 -0.00079 0.00170 0.00091 -3.12774 D55 -0.04097 0.00000 -0.00111 0.00115 0.00004 -0.04093 D56 -0.26927 0.00001 0.00264 -0.00250 0.00013 -0.26914 D57 -2.47515 -0.00009 0.00259 -0.00353 -0.00094 -2.47609 D58 1.77502 0.00002 0.00239 -0.00196 0.00043 1.77545 D59 2.92383 0.00002 0.00294 -0.00197 0.00097 2.92480 D60 0.71795 -0.00008 0.00290 -0.00300 -0.00010 0.71785 D61 -1.31507 0.00003 0.00270 -0.00143 0.00127 -1.31380 D62 -0.04175 0.00001 0.00209 -0.00053 0.00156 -0.04019 D63 2.07156 -0.00000 0.00224 -0.00080 0.00144 2.07299 D64 -2.13997 0.00002 0.00255 -0.00049 0.00206 -2.13792 D65 3.04881 -0.00001 0.00180 -0.00106 0.00074 3.04955 D66 -1.12106 -0.00001 0.00195 -0.00134 0.00061 -1.12045 D67 0.95059 0.00001 0.00225 -0.00102 0.00123 0.95183 D68 1.90889 -0.00001 0.00095 -0.00272 -0.00177 1.90712 D69 -1.23085 -0.00003 0.00032 -0.00403 -0.00370 -1.23455 D70 -2.15494 0.00003 0.00118 -0.00215 -0.00096 -2.15590 D71 0.98851 0.00000 0.00055 -0.00345 -0.00290 0.98561 D72 -0.12341 -0.00003 0.00030 -0.00242 -0.00211 -0.12552 D73 3.02004 -0.00005 -0.00033 -0.00372 -0.00405 3.01599 D74 -3.13577 0.00001 -0.00126 0.00081 -0.00045 -3.13622 D75 0.01000 0.00001 -0.00150 0.00097 -0.00054 0.00947 D76 0.00398 0.00003 -0.00063 0.00210 0.00148 0.00545 D77 -3.13343 0.00003 -0.00087 0.00226 0.00138 -3.13205 D78 -3.13992 0.00002 -0.00331 0.00285 -0.00046 -3.14038 D79 -0.00280 -0.00002 0.00336 -0.00282 0.00053 -0.00226 D80 -0.00239 0.00002 -0.00306 0.00269 -0.00037 -0.00276 D81 3.13474 -0.00002 0.00360 -0.00298 0.00062 3.13536 D82 1.08894 -0.00010 -0.01005 -0.00606 -0.01611 1.07283 D83 -3.09046 0.00001 -0.00829 -0.00562 -0.01391 -3.10437 D84 -0.96965 -0.00012 -0.00981 -0.00700 -0.01680 -0.98646 D85 -2.04823 -0.00006 -0.01666 -0.00043 -0.01709 -2.06532 D86 0.05556 0.00005 -0.01490 0.00000 -0.01489 0.04067 D87 2.17637 -0.00008 -0.01641 -0.00137 -0.01778 2.15858 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.030087 0.001800 NO RMS Displacement 0.004595 0.001200 NO Predicted change in Energy=-4.413316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031337 -0.016798 0.047360 2 6 0 0.055714 -0.052775 1.588587 3 6 0 1.498113 -0.063065 2.105224 4 6 0 2.340816 0.965487 1.402400 5 6 0 1.991493 1.592355 0.271119 6 6 0 0.663005 1.308169 -0.442736 7 6 0 0.844005 1.323738 -1.938681 8 6 0 0.171077 2.098665 -2.802314 9 6 0 0.424241 2.029760 -4.269364 10 6 0 -0.403330 2.961189 -5.138975 11 1 0 -0.199657 4.007554 -4.875208 12 1 0 -0.162719 2.799000 -6.191313 13 1 0 -1.475640 2.794608 -4.974552 14 8 0 1.252146 1.271806 -4.753287 15 1 0 -0.579868 2.805418 -2.450634 16 1 0 1.586240 0.647442 -2.361979 17 1 0 -0.021061 2.135490 -0.190653 18 6 0 2.862464 2.670568 -0.328351 19 1 0 3.738462 2.864474 0.298775 20 1 0 3.215755 2.407026 -1.333319 21 1 0 2.306590 3.612864 -0.434929 22 1 0 3.292936 1.222081 1.867625 23 1 0 1.945463 -1.062138 1.986154 24 1 0 1.507685 0.130589 3.186922 25 1 0 -0.460443 0.831216 1.989060 26 1 0 -0.488686 -0.930192 1.962479 27 6 0 0.643551 -1.269201 -0.550887 28 1 0 1.728670 -1.263359 -0.403904 29 1 0 0.243493 -2.174363 -0.077751 30 1 0 0.452976 -1.351754 -1.626282 31 6 0 -1.513600 -0.003297 -0.365796 32 1 0 -1.627456 0.073983 -1.452545 33 1 0 -2.011143 -0.925494 -0.041502 34 1 0 -2.046573 0.840434 0.090876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544103 0.000000 3 C 2.564403 1.532167 0.000000 4 C 2.903124 2.508628 1.504004 0.000000 5 C 2.594471 2.861715 2.519480 1.339697 0.000000 6 C 1.574116 2.519373 3.011608 2.517341 1.534676 7 C 2.551004 3.867533 4.324841 3.678534 2.504416 8 C 3.554827 4.891014 5.524313 4.865335 3.607805 9 C 4.798964 6.228030 6.794740 6.080695 4.823234 10 C 5.992066 7.386122 8.077129 7.369040 6.072726 11 H 6.360457 7.637548 8.257045 7.424052 6.092537 12 H 6.845949 8.288979 8.932094 8.203288 6.918066 13 H 5.933768 7.316244 8.193456 7.653531 6.401834 14 O 5.133618 6.588272 6.991534 6.258715 5.088618 15 H 3.808643 4.988841 5.770792 5.173163 3.935906 16 H 2.977026 4.294156 4.524211 3.852413 2.826710 17 H 2.165433 2.821363 3.523150 3.079804 2.135089 18 C 3.967012 4.355352 3.905955 2.484938 1.510132 19 H 4.751455 4.872021 4.105229 2.603373 2.161239 20 H 4.280748 4.957219 4.568941 3.213676 2.176403 21 H 4.344301 4.753732 4.540756 3.222663 2.163388 22 H 3.987353 3.490377 2.220235 1.090324 2.092771 23 H 2.959628 2.178996 1.101112 2.146704 3.160664 24 H 3.499595 2.167146 1.098938 2.139084 3.297384 25 H 2.161818 1.099198 2.156194 2.865179 3.089117 26 H 2.170516 1.098192 2.172476 3.451575 3.921125 27 C 1.543336 2.530334 3.039731 3.419045 3.268201 28 H 2.203448 2.869550 2.790983 2.933464 2.946156 29 H 2.178595 2.704271 3.285884 4.055647 4.167179 30 H 2.194936 3.490063 4.083768 4.255169 3.825564 31 C 1.538825 2.506951 3.896143 4.349895 3.903517 32 H 2.192156 3.478162 4.737687 4.969172 4.286404 33 H 2.180196 2.773215 4.203224 4.959860 4.739028 34 H 2.190415 2.731405 4.175968 4.580930 4.111429 6 7 8 9 10 6 C 0.000000 7 C 1.506936 0.000000 8 C 2.536629 1.341345 0.000000 9 C 3.901383 2.471184 1.490327 0.000000 10 C 5.091583 3.805124 2.556145 1.519427 0.000000 11 H 5.260958 4.112820 2.842216 2.160547 1.098151 12 H 5.995877 4.612458 3.476665 2.151776 1.091611 13 H 5.226917 4.093986 2.813295 2.166063 1.097558 14 O 4.350777 2.844518 2.378802 1.222335 2.396533 15 H 2.796095 2.117755 1.089539 2.217579 2.698631 16 H 2.229891 1.089711 2.074278 2.626626 4.125957 17 H 1.102703 2.112554 2.618979 4.104310 5.031283 18 C 2.589756 2.912266 3.700153 4.678371 5.821682 19 H 3.525671 3.969629 4.788471 5.705147 6.836148 20 H 2.918417 2.676784 3.394569 4.068813 5.280898 21 H 2.830734 3.104919 3.529550 4.555474 5.467759 22 H 3.501673 4.527203 5.685309 6.822345 8.110446 23 H 3.628024 4.723341 6.005710 7.141810 8.513017 24 H 3.908273 5.304327 6.444439 7.770258 8.999158 25 H 2.720891 4.167891 4.996249 6.433276 7.439686 26 H 3.481624 4.698438 5.684410 6.959211 8.098196 27 C 2.579711 2.947794 4.078563 4.975772 6.327931 28 H 2.783865 3.135482 4.413806 5.242896 6.694261 29 H 3.526646 4.007542 5.068260 5.939440 7.239356 30 H 2.918918 2.721903 3.656216 4.292010 5.627944 31 C 2.542336 3.129424 3.632218 4.808992 5.727489 32 H 2.790903 2.811821 3.025877 3.996122 4.839857 33 H 3.507322 4.100026 4.640012 5.704336 6.608753 34 H 2.800952 3.564846 3.856380 5.150836 5.877856 11 12 13 14 15 11 H 0.000000 12 H 1.787204 0.000000 13 H 1.763304 1.790053 0.000000 14 O 3.099502 2.530233 3.131884 0.000000 15 H 2.732810 3.763872 2.678186 3.318199 0.000000 16 H 4.560275 4.727775 4.561904 2.493954 3.058879 17 H 5.047928 6.038894 5.043404 4.815043 2.422516 18 C 5.642520 6.598678 6.357808 4.912201 4.046223 19 H 6.601933 7.572631 7.416179 5.851640 5.119640 20 H 5.174138 5.930247 5.951301 4.103738 3.976665 21 H 5.114013 6.316313 5.965147 5.024004 3.612018 22 H 8.088441 8.909249 8.486905 6.928476 6.012731 23 H 8.796682 9.285676 8.661978 7.165755 6.404715 24 H 9.107350 9.892520 9.088833 8.025870 6.579866 25 H 7.568045 8.418985 7.305985 6.970388 4.860311 26 H 8.439125 8.972037 7.935402 7.278791 5.782617 27 C 6.874219 7.001052 6.369797 4.948461 4.659217 28 H 7.175900 7.319441 6.901125 5.056804 5.106212 29 H 7.837607 7.891450 7.185037 5.895261 5.577340 30 H 6.301082 6.200592 5.667697 4.159315 4.362155 31 C 6.176421 6.604120 5.391693 5.340910 3.620399 32 H 5.406127 5.659248 4.453019 4.541121 3.091012 33 H 7.140110 7.423524 6.201686 6.138249 4.666066 34 H 6.172823 6.844763 5.459242 5.876525 3.531524 16 17 18 19 20 16 H 0.000000 17 H 3.084212 0.000000 18 C 3.139655 2.935982 0.000000 19 H 4.077610 3.860696 1.094650 0.000000 20 H 2.609520 3.443312 1.097374 1.773757 0.000000 21 H 3.609176 2.767718 1.099217 1.774449 1.757194 22 H 4.597018 4.006670 2.665658 2.314571 3.414103 23 H 4.685932 4.339416 4.486749 4.634693 4.966653 24 H 5.573474 4.214820 4.543574 4.559812 5.341559 25 H 4.811883 2.577854 4.449193 4.962056 5.199597 26 H 5.049275 3.775321 5.426194 5.919136 5.976804 27 C 2.800399 3.487606 4.527127 5.233323 4.554457 28 H 2.739618 3.828735 4.094751 4.644570 4.067796 29 H 3.870820 4.319441 5.513182 6.143815 5.603563 30 H 2.412949 3.800870 4.865114 5.681271 4.674099 31 C 3.743957 2.613955 5.128440 6.020791 5.395606 32 H 3.388770 2.902186 5.307113 6.296589 5.377173 33 H 4.560691 3.654079 6.063497 6.894752 6.332057 34 H 4.387604 2.420564 5.255834 6.132422 5.672270 21 22 23 24 25 21 H 0.000000 22 H 3.462728 0.000000 23 H 5.277092 2.654692 0.000000 24 H 5.087465 2.473665 1.748169 0.000000 25 H 4.611915 3.775630 3.061565 2.408170 0.000000 26 H 5.848118 4.352234 2.437837 2.570995 1.761834 27 C 5.158847 4.367486 2.859095 4.083792 3.475900 28 H 4.910449 3.712706 2.408291 3.858233 3.860795 29 H 6.154344 4.961797 2.897145 4.191549 3.714934 30 H 5.431633 5.186269 3.919322 5.145550 4.320924 31 C 5.260728 5.439900 4.314850 4.665608 2.711253 32 H 5.388500 6.045818 5.087354 5.599729 3.712137 33 H 6.276488 6.032421 4.448009 4.890827 3.100626 34 H 5.187762 5.640289 4.811259 4.766774 2.473660 26 27 28 29 30 26 H 0.000000 27 C 2.777390 0.000000 28 H 3.259975 1.095045 0.000000 29 H 2.499318 1.096915 1.772584 0.000000 30 H 3.734119 1.095266 1.769016 1.765932 0.000000 31 C 2.707480 2.508002 3.478725 2.807824 2.697144 32 H 3.737319 2.788297 3.761876 3.231961 2.528064 33 H 2.516712 2.724886 3.772491 2.577668 2.960592 34 H 3.010818 3.478388 4.350082 3.789702 3.741933 31 32 33 34 31 C 0.000000 32 H 1.095427 0.000000 33 H 1.096888 1.771218 0.000000 34 H 1.097493 1.773486 1.771237 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322598 -1.125200 -0.040314 2 6 0 -2.783625 -0.924502 -0.497884 3 6 0 -3.451492 0.291410 0.152538 4 6 0 -2.555675 1.498762 0.109611 5 6 0 -1.244779 1.465123 -0.164628 6 6 0 -0.506578 0.153011 -0.462369 7 6 0 0.871430 0.162673 0.147433 8 6 0 2.023448 -0.022398 -0.514238 9 6 0 3.336899 0.000091 0.189621 10 6 0 4.566800 -0.221104 -0.674713 11 1 0 4.647645 0.572083 -1.429865 12 1 0 5.463489 -0.221926 -0.052168 13 1 0 4.492853 -1.171643 -1.218441 14 8 0 3.428211 0.189008 1.393811 15 1 0 2.028523 -0.191208 -1.590608 16 1 0 0.944537 0.334929 1.220957 17 1 0 -0.376402 0.098137 -1.555985 18 6 0 -0.432224 2.734108 -0.264270 19 1 0 -1.062721 3.618351 -0.126988 20 1 0 0.371862 2.771110 0.481591 21 1 0 0.055109 2.814411 -1.246276 22 1 0 -3.023624 2.465055 0.299635 23 1 0 -3.733718 0.068248 1.193209 24 1 0 -4.396605 0.516368 -0.361096 25 1 0 -2.794023 -0.795909 -1.589485 26 1 0 -3.359345 -1.834826 -0.283681 27 6 0 -1.271933 -1.356189 1.484797 28 1 0 -1.544313 -0.457275 2.047723 29 1 0 -1.967848 -2.155557 1.767527 30 1 0 -0.272366 -1.663597 1.810330 31 6 0 -0.745152 -2.361516 -0.751694 32 1 0 0.309180 -2.515778 -0.497634 33 1 0 -1.295618 -3.264403 -0.460239 34 1 0 -0.819424 -2.264247 -1.842342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1434456 0.3960187 0.3378653 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 911.2288686332 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.40D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513766/Gau-21352.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000287 0.000005 0.000077 Ang= 0.03 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) = -582.631909042 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 -0.000074482 0.000015208 -0.000033629 2 6 -0.000021561 0.000035036 0.000089310 3 6 0.000016022 -0.000005640 0.000079618 4 6 0.000026781 0.000025261 -0.000035174 5 6 0.000124430 -0.000026492 0.000092362 6 6 -0.000123977 0.000006699 0.000046035 7 6 0.000027183 0.000037835 0.000049917 8 6 0.000135572 -0.000043535 -0.000304048 9 6 -0.000406764 0.000115777 0.000348869 10 6 0.000119362 0.000274927 -0.000132578 11 1 -0.000109567 -0.000093199 0.000024619 12 1 0.000013873 -0.000047488 0.000051965 13 1 0.000064489 -0.000066938 0.000016789 14 8 0.000183396 -0.000177755 -0.000166575 15 1 0.000018904 -0.000011298 0.000059264 16 1 -0.000038830 -0.000004996 0.000007369 17 1 0.000001605 -0.000058283 -0.000025594 18 6 0.000019904 0.000035203 -0.000016132 19 1 -0.000046986 -0.000034225 -0.000005133 20 1 -0.000032205 0.000044186 0.000043698 21 1 0.000037222 -0.000040835 -0.000036052 22 1 -0.000039906 -0.000008287 -0.000024437 23 1 -0.000029255 0.000039336 0.000016570 24 1 0.000001418 -0.000038683 -0.000058677 25 1 0.000030601 -0.000046674 -0.000009389 26 1 0.000026769 0.000033304 -0.000042983 27 6 0.000060640 -0.000056128 -0.000064164 28 1 -0.000056366 0.000005407 0.000016448 29 1 0.000013210 0.000045907 -0.000009698 30 1 0.000012498 0.000029433 0.000035794 31 6 -0.000062797 0.000017287 -0.000044450 32 1 0.000006735 0.000005588 0.000043596 33 1 0.000062141 0.000037419 0.000002305 34 1 0.000039940 -0.000043359 -0.000015816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406764 RMS 0.000088506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300673 RMS 0.000042880 Search for a local minimum. Step number 7 out of a maximum of 194 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 4 5 6 7 DE= -5.94D-06 DEPred=-4.41D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 1.2645D+00 1.2520D-01 Trust test= 1.35D+00 RLast= 4.17D-02 DXMaxT set to 7.52D-01 ITU= 1 1 0 1 1 1 0 Eigenvalues --- 0.00128 0.00233 0.00252 0.00480 0.00560 Eigenvalues --- 0.00602 0.00613 0.01073 0.01219 0.01547 Eigenvalues --- 0.01641 0.02634 0.02733 0.02797 0.03032 Eigenvalues --- 0.03377 0.03632 0.04125 0.04635 0.04783 Eigenvalues --- 0.05212 0.05280 0.05351 0.05432 0.05477 Eigenvalues --- 0.05531 0.05685 0.06378 0.06702 0.06968 Eigenvalues --- 0.07134 0.07178 0.07248 0.08311 0.08415 Eigenvalues --- 0.09300 0.10664 0.12609 0.14337 0.14926 Eigenvalues --- 0.15832 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16022 Eigenvalues --- 0.16070 0.16179 0.16251 0.17352 0.18236 Eigenvalues --- 0.19270 0.20999 0.22196 0.22670 0.24937 Eigenvalues --- 0.25267 0.25607 0.27399 0.28077 0.28154 Eigenvalues --- 0.28448 0.28679 0.30144 0.31037 0.31178 Eigenvalues --- 0.31267 0.31375 0.31956 0.31977 0.32019 Eigenvalues --- 0.32061 0.32094 0.32114 0.32174 0.32191 Eigenvalues --- 0.32191 0.32211 0.32224 0.32231 0.32270 Eigenvalues --- 0.32289 0.32421 0.32744 0.33163 0.33461 Eigenvalues --- 0.33687 0.34244 0.41947 0.53927 0.57645 Eigenvalues --- 1.01189 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-7.44492695D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69555 0.01206 -0.35383 -0.36396 0.01019 Iteration 1 RMS(Cart)= 0.00615727 RMS(Int)= 0.00006601 Iteration 2 RMS(Cart)= 0.00006752 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91793 0.00005 -0.00037 0.00012 -0.00024 2.91769 R2 2.97465 -0.00008 -0.00130 0.00056 -0.00074 2.97391 R3 2.91648 0.00000 -0.00024 0.00016 -0.00007 2.91641 R4 2.90796 -0.00004 0.00036 -0.00037 -0.00002 2.90794 R5 2.89538 -0.00000 0.00025 -0.00011 0.00015 2.89552 R6 2.07718 -0.00005 0.00032 -0.00039 -0.00007 2.07711 R7 2.07528 -0.00005 0.00013 -0.00030 -0.00018 2.07511 R8 2.84216 0.00002 0.00024 0.00004 0.00028 2.84243 R9 2.08080 -0.00005 0.00012 -0.00029 -0.00017 2.08063 R10 2.07669 -0.00006 0.00020 -0.00039 -0.00019 2.07650 R11 2.53166 -0.00004 0.00017 -0.00018 -0.00000 2.53166 R12 2.06041 -0.00005 0.00008 -0.00025 -0.00017 2.06025 R13 2.90012 0.00009 -0.00089 0.00075 -0.00014 2.89997 R14 2.85374 -0.00000 0.00020 -0.00010 0.00010 2.85383 R15 2.84770 0.00005 0.00017 0.00021 0.00038 2.84808 R16 2.08381 -0.00005 0.00057 -0.00050 0.00007 2.08387 R17 2.53477 0.00003 -0.00003 0.00002 -0.00000 2.53477 R18 2.05926 -0.00003 0.00014 -0.00023 -0.00010 2.05916 R19 2.81631 -0.00016 0.00067 -0.00080 -0.00013 2.81618 R20 2.05893 -0.00000 -0.00022 0.00007 -0.00015 2.05878 R21 2.87130 0.00001 0.00073 -0.00029 0.00044 2.87174 R22 2.30988 0.00030 -0.00094 0.00075 -0.00019 2.30969 R23 2.07520 -0.00010 0.00001 -0.00050 -0.00049 2.07471 R24 2.06285 -0.00004 0.00025 -0.00028 -0.00002 2.06282 R25 2.07408 -0.00005 0.00078 -0.00055 0.00023 2.07432 R26 2.06859 -0.00005 0.00022 -0.00029 -0.00008 2.06851 R27 2.07374 -0.00006 0.00014 -0.00035 -0.00021 2.07353 R28 2.07722 -0.00005 0.00020 -0.00031 -0.00010 2.07711 R29 2.06933 -0.00005 0.00033 -0.00037 -0.00004 2.06929 R30 2.07287 -0.00005 0.00012 -0.00024 -0.00013 2.07274 R31 2.06975 -0.00004 0.00040 -0.00045 -0.00005 2.06970 R32 2.07006 -0.00004 0.00023 -0.00033 -0.00010 2.06996 R33 2.07282 -0.00006 0.00020 -0.00034 -0.00015 2.07267 R34 2.07396 -0.00006 0.00031 -0.00040 -0.00009 2.07387 A1 1.88127 0.00001 0.00048 -0.00034 0.00014 1.88141 A2 1.92128 0.00001 0.00061 -0.00070 -0.00010 1.92118 A3 1.89916 0.00000 0.00016 -0.00015 0.00001 1.89917 A4 1.94924 -0.00003 -0.00066 0.00050 -0.00016 1.94908 A5 1.91124 -0.00000 -0.00000 0.00028 0.00028 1.91152 A6 1.90103 0.00001 -0.00056 0.00040 -0.00017 1.90086 A7 1.97121 0.00001 0.00004 -0.00012 -0.00008 1.97113 A8 1.89488 0.00000 0.00004 0.00016 0.00020 1.89508 A9 1.90763 -0.00001 0.00089 -0.00079 0.00010 1.90773 A10 1.90140 -0.00000 -0.00046 0.00040 -0.00006 1.90134 A11 1.92465 -0.00000 -0.00016 0.00008 -0.00008 1.92457 A12 1.86055 0.00001 -0.00038 0.00030 -0.00008 1.86048 A13 1.94477 -0.00001 -0.00028 0.00009 -0.00019 1.94457 A14 1.93061 -0.00000 0.00003 -0.00020 -0.00017 1.93043 A15 1.91657 0.00000 -0.00006 0.00010 0.00004 1.91661 A16 1.92020 -0.00000 0.00008 -0.00006 0.00001 1.92021 A17 1.91195 0.00002 -0.00041 0.00059 0.00018 1.91214 A18 1.83671 -0.00001 0.00069 -0.00053 0.00015 1.83686 A19 2.17548 0.00001 -0.00051 0.00026 -0.00026 2.17522 A20 2.03850 0.00000 0.00008 -0.00000 0.00008 2.03858 A21 2.06904 -0.00001 0.00043 -0.00026 0.00017 2.06921 A22 2.13159 -0.00001 0.00034 -0.00021 0.00013 2.13171 A23 2.11637 -0.00000 -0.00027 0.00016 -0.00011 2.11626 A24 2.03401 0.00001 -0.00011 0.00006 -0.00005 2.03397 A25 1.97456 -0.00000 0.00063 -0.00046 0.00017 1.97473 A26 1.95062 -0.00005 -0.00056 0.00050 -0.00006 1.95055 A27 1.86158 -0.00000 0.00083 -0.00052 0.00031 1.86189 A28 1.93464 0.00004 -0.00036 0.00029 -0.00007 1.93457 A29 1.86684 0.00001 -0.00075 0.00064 -0.00011 1.86673 A30 1.86889 0.00000 0.00024 -0.00049 -0.00025 1.86864 A31 2.19552 -0.00001 0.00035 -0.00018 0.00018 2.19570 A32 2.04994 0.00001 -0.00121 0.00052 -0.00069 2.04924 A33 2.03773 0.00001 0.00086 -0.00034 0.00051 2.03825 A34 2.11983 0.00015 -0.00072 0.00114 0.00043 2.12026 A35 2.10913 -0.00014 0.00062 -0.00116 -0.00053 2.10859 A36 2.05422 -0.00001 0.00009 0.00001 0.00011 2.05432 A37 2.02921 0.00007 -0.00215 0.00122 -0.00095 2.02826 A38 2.13346 0.00003 0.00075 -0.00030 0.00043 2.13389 A39 2.12051 -0.00009 0.00147 -0.00092 0.00053 2.12103 A40 1.92369 0.00008 0.00258 -0.00026 0.00232 1.92601 A41 1.91836 -0.00006 0.00178 -0.00124 0.00053 1.91889 A42 1.93195 -0.00013 -0.00172 -0.00054 -0.00226 1.92968 A43 1.90948 0.00006 0.00017 0.00107 0.00123 1.91070 A44 1.86485 0.00000 0.00045 -0.00031 0.00014 1.86499 A45 1.91475 0.00005 -0.00330 0.00135 -0.00195 1.91280 A46 1.93971 -0.00005 0.00055 -0.00067 -0.00012 1.93959 A47 1.95816 0.00003 0.00034 -0.00002 0.00033 1.95849 A48 1.93787 0.00004 -0.00074 0.00072 -0.00002 1.93785 A49 1.88553 0.00002 -0.00056 0.00039 -0.00017 1.88536 A50 1.88429 0.00002 -0.00075 0.00054 -0.00021 1.88408 A51 1.85447 -0.00004 0.00114 -0.00095 0.00018 1.85465 A52 1.95732 -0.00002 0.00081 -0.00054 0.00027 1.95759 A53 1.92085 -0.00001 0.00046 -0.00026 0.00019 1.92105 A54 1.94516 -0.00002 0.00018 -0.00011 0.00008 1.94523 A55 1.88379 0.00001 -0.00022 0.00001 -0.00021 1.88358 A56 1.88033 0.00002 -0.00092 0.00062 -0.00030 1.88003 A57 1.87324 0.00002 -0.00040 0.00033 -0.00006 1.87317 A58 1.94668 0.00001 -0.00003 0.00014 0.00011 1.94679 A59 1.92855 -0.00006 0.00074 -0.00082 -0.00008 1.92847 A60 1.94207 -0.00001 0.00046 -0.00033 0.00013 1.94220 A61 1.88123 0.00003 -0.00059 0.00053 -0.00006 1.88117 A62 1.88399 0.00001 -0.00037 0.00031 -0.00006 1.88393 A63 1.87868 0.00003 -0.00028 0.00023 -0.00005 1.87863 D1 -1.06649 -0.00000 0.00076 -0.00087 -0.00012 -1.06660 D2 1.04420 0.00000 0.00023 -0.00033 -0.00011 1.04409 D3 3.06725 0.00000 0.00028 -0.00032 -0.00004 3.06721 D4 1.06342 -0.00002 0.00063 -0.00090 -0.00028 1.06314 D5 -3.10907 -0.00002 0.00009 -0.00036 -0.00027 -3.10934 D6 -1.08603 -0.00002 0.00015 -0.00035 -0.00020 -1.08623 D7 -3.13769 -0.00001 0.00040 -0.00093 -0.00053 -3.13822 D8 -1.02700 0.00000 -0.00013 -0.00039 -0.00052 -1.02752 D9 0.99604 -0.00000 -0.00008 -0.00037 -0.00045 0.99559 D10 0.76970 -0.00000 -0.00176 0.00136 -0.00041 0.76929 D11 2.96814 0.00000 -0.00220 0.00179 -0.00041 2.96773 D12 -1.27798 -0.00001 -0.00173 0.00116 -0.00057 -1.27854 D13 -1.34283 0.00000 -0.00243 0.00215 -0.00029 -1.34311 D14 0.85561 0.00001 -0.00287 0.00258 -0.00029 0.85532 D15 2.89268 -0.00001 -0.00240 0.00195 -0.00045 2.89224 D16 2.83316 0.00000 -0.00129 0.00113 -0.00016 2.83299 D17 -1.25159 0.00001 -0.00173 0.00157 -0.00017 -1.25176 D18 0.78548 -0.00001 -0.00126 0.00094 -0.00032 0.78516 D19 -1.19515 0.00001 -0.00055 0.00184 0.00129 -1.19386 D20 0.90212 0.00001 0.00001 0.00132 0.00133 0.90345 D21 2.97827 0.00002 -0.00007 0.00149 0.00142 2.97969 D22 0.89395 0.00001 0.00003 0.00127 0.00130 0.89525 D23 2.99122 0.00000 0.00060 0.00074 0.00134 2.99256 D24 -1.21581 0.00001 0.00052 0.00092 0.00144 -1.21438 D25 3.00710 0.00000 -0.00077 0.00221 0.00143 3.00853 D26 -1.17881 -0.00001 -0.00020 0.00168 0.00148 -1.17734 D27 0.89734 0.00000 -0.00029 0.00186 0.00157 0.89891 D28 3.09077 -0.00000 0.00130 -0.00139 -0.00010 3.09068 D29 -1.10017 0.00000 0.00103 -0.00118 -0.00015 -1.10032 D30 0.98585 -0.00001 0.00147 -0.00165 -0.00018 0.98567 D31 1.03849 -0.00001 0.00062 -0.00105 -0.00043 1.03806 D32 3.13073 -0.00001 0.00036 -0.00084 -0.00048 3.13025 D33 -1.06643 -0.00002 0.00079 -0.00131 -0.00051 -1.06695 D34 -1.09774 0.00001 0.00180 -0.00210 -0.00030 -1.09805 D35 0.99450 0.00002 0.00153 -0.00189 -0.00036 0.99414 D36 3.08052 0.00001 0.00197 -0.00236 -0.00039 3.08013 D37 0.80661 -0.00001 0.00107 -0.00046 0.00061 0.80722 D38 -1.33527 -0.00000 0.00115 -0.00030 0.00085 -1.33442 D39 2.92825 0.00001 0.00033 0.00041 0.00074 2.92899 D40 -1.30037 -0.00002 0.00132 -0.00087 0.00045 -1.29992 D41 2.84093 -0.00001 0.00139 -0.00070 0.00069 2.84163 D42 0.82126 0.00000 0.00058 0.00000 0.00058 0.82185 D43 2.94659 -0.00003 0.00213 -0.00151 0.00062 2.94721 D44 0.80471 -0.00002 0.00221 -0.00134 0.00087 0.80558 D45 -1.21496 -0.00000 0.00139 -0.00064 0.00076 -1.21420 D46 -0.25512 0.00000 -0.00215 0.00139 -0.00076 -0.25589 D47 2.86654 0.00001 -0.00192 0.00093 -0.00099 2.86556 D48 1.89272 -0.00001 -0.00226 0.00115 -0.00111 1.89161 D49 -1.26880 -0.00000 -0.00202 0.00069 -0.00133 -1.27014 D50 -2.37944 -0.00001 -0.00162 0.00080 -0.00081 -2.38025 D51 0.74223 -0.00000 -0.00138 0.00034 -0.00104 0.74119 D52 -0.00640 0.00000 0.00105 -0.00081 0.00024 -0.00616 D53 3.08041 0.00001 -0.00003 -0.00043 -0.00046 3.07995 D54 -3.12774 -0.00000 0.00081 -0.00035 0.00047 -3.12728 D55 -0.04093 -0.00000 -0.00027 0.00003 -0.00023 -0.04116 D56 -0.26914 -0.00001 0.00108 -0.00066 0.00042 -0.26872 D57 -2.47609 0.00003 0.00163 -0.00121 0.00042 -2.47567 D58 1.77545 -0.00001 0.00197 -0.00115 0.00082 1.77627 D59 2.92480 -0.00001 0.00212 -0.00103 0.00109 2.92589 D60 0.71785 0.00002 0.00266 -0.00157 0.00109 0.71894 D61 -1.31380 -0.00001 0.00301 -0.00152 0.00149 -1.31231 D62 -0.04019 0.00000 0.00273 -0.00120 0.00153 -0.03866 D63 2.07299 0.00000 0.00264 -0.00118 0.00145 2.07445 D64 -2.13792 -0.00001 0.00381 -0.00192 0.00189 -2.13603 D65 3.04955 0.00000 0.00172 -0.00085 0.00087 3.05042 D66 -1.12045 0.00000 0.00163 -0.00083 0.00080 -1.11965 D67 0.95183 -0.00001 0.00280 -0.00156 0.00123 0.95306 D68 1.90712 -0.00002 -0.00060 -0.00143 -0.00203 1.90509 D69 -1.23455 0.00001 -0.00159 0.00001 -0.00158 -1.23613 D70 -2.15590 -0.00003 -0.00049 -0.00142 -0.00190 -2.15781 D71 0.98561 -0.00000 -0.00148 0.00002 -0.00145 0.98415 D72 -0.12552 0.00001 -0.00144 -0.00078 -0.00222 -0.12774 D73 3.01599 0.00003 -0.00243 0.00066 -0.00177 3.01423 D74 -3.13622 0.00002 -0.00060 0.00102 0.00042 -3.13580 D75 0.00947 0.00002 -0.00090 0.00124 0.00034 0.00980 D76 0.00545 -0.00001 0.00039 -0.00041 -0.00002 0.00543 D77 -3.13205 -0.00001 0.00008 -0.00019 -0.00011 -3.13216 D78 -3.14038 0.00001 -0.00195 0.00072 -0.00123 3.14158 D79 -0.00226 -0.00002 0.00190 -0.00079 0.00112 -0.00115 D80 -0.00276 0.00001 -0.00165 0.00051 -0.00115 -0.00390 D81 3.13536 -0.00002 0.00220 -0.00100 0.00120 3.13656 D82 1.07283 -0.00009 -0.02124 -0.00198 -0.02323 1.04960 D83 -3.10437 -0.00000 -0.01826 -0.00162 -0.01987 -3.12425 D84 -0.98646 -0.00007 -0.02234 -0.00110 -0.02344 -1.00990 D85 -2.06532 -0.00006 -0.02506 -0.00049 -0.02556 -2.09088 D86 0.04067 0.00003 -0.02208 -0.00012 -0.02220 0.01847 D87 2.15858 -0.00003 -0.02616 0.00039 -0.02577 2.13282 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.043721 0.001800 NO RMS Displacement 0.006157 0.001200 NO Predicted change in Energy=-3.519593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031402 -0.015117 0.047189 2 6 0 0.055647 -0.051707 1.588272 3 6 0 1.498161 -0.064013 2.104773 4 6 0 2.341749 0.964444 1.402558 5 6 0 1.992820 1.591821 0.271440 6 6 0 0.664252 1.308819 -0.442573 7 6 0 0.845626 1.324161 -1.938679 8 6 0 0.172274 2.098096 -2.802867 9 6 0 0.425217 2.028925 -4.269873 10 6 0 -0.405149 2.958952 -5.138726 11 1 0 -0.222793 4.005316 -4.860816 12 1 0 -0.151006 2.812048 -6.190116 13 1 0 -1.476428 2.772006 -4.989337 14 8 0 1.252592 1.270845 -4.754251 15 1 0 -0.579104 2.804270 -2.451196 16 1 0 1.588453 0.647948 -2.360941 17 1 0 -0.018901 2.137070 -0.190907 18 6 0 2.864181 2.670260 -0.327183 19 1 0 3.740684 2.862576 0.299654 20 1 0 3.216780 2.408146 -1.332646 21 1 0 2.309028 3.613146 -0.431730 22 1 0 3.293728 1.220477 1.868175 23 1 0 1.944305 -1.063379 1.984465 24 1 0 1.508092 0.128502 3.186568 25 1 0 -0.459304 0.832713 1.989240 26 1 0 -0.489722 -0.928491 1.961962 27 6 0 0.642226 -1.268009 -0.551356 28 1 0 1.727194 -1.264178 -0.403357 29 1 0 0.240428 -2.173026 -0.079572 30 1 0 0.452839 -1.349387 -1.627022 31 6 0 -1.513651 -0.000353 -0.365942 32 1 0 -1.627576 0.077493 -1.452590 33 1 0 -2.011735 -0.922324 -0.042096 34 1 0 -2.046125 0.843432 0.091100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543973 0.000000 3 C 2.564295 1.532244 0.000000 4 C 2.903173 2.508648 1.504151 0.000000 5 C 2.594227 2.861446 2.519441 1.339694 0.000000 6 C 1.573723 2.519079 3.011485 2.517359 1.534601 7 C 2.550787 3.867359 4.324620 3.678539 2.504461 8 C 3.553867 4.890537 5.524276 4.865942 3.608611 9 C 4.798295 6.227638 6.794683 6.081340 4.824103 10 C 5.989866 7.384369 8.076459 7.369662 6.073649 11 H 6.347364 7.624153 8.248670 7.419814 6.088839 12 H 6.849170 8.291388 8.932898 8.202205 6.916404 13 H 5.934875 7.320215 8.198633 7.661728 6.411264 14 O 5.133825 6.588582 6.992021 6.259907 5.090043 15 H 3.806684 4.987666 5.770523 5.173757 3.936696 16 H 2.977024 4.293634 4.523013 3.851175 2.825569 17 H 2.165353 2.821663 3.523690 3.080073 2.134967 18 C 3.966838 4.354990 3.905979 2.484905 1.510183 19 H 4.751157 4.871662 4.105154 2.603138 2.161167 20 H 4.280985 4.957358 4.569581 3.214233 2.176593 21 H 4.344107 4.752818 4.540137 3.222003 2.163375 22 H 3.987376 3.490267 2.220350 1.090236 2.092801 23 H 2.958938 2.178871 1.101023 2.146774 3.160204 24 H 3.499482 2.167170 1.098836 2.139269 3.297610 25 H 2.161824 1.099159 2.156186 2.864865 3.088689 26 H 2.170407 1.098099 2.172418 3.451574 3.920823 27 C 1.543298 2.530113 3.039285 3.419065 3.267985 28 H 2.203589 2.868927 2.789905 2.933558 2.946632 29 H 2.178654 2.704781 3.286517 4.056597 4.167513 30 H 2.194937 3.489964 4.083036 4.254427 3.824448 31 C 1.538817 2.506848 3.896088 4.350004 3.903411 32 H 2.192187 3.478042 4.737625 4.969315 4.286343 33 H 2.180072 2.773110 4.202989 4.959813 4.738744 34 H 2.190467 2.731345 4.176159 4.581267 4.111653 6 7 8 9 10 6 C 0.000000 7 C 1.507139 0.000000 8 C 2.536925 1.341343 0.000000 9 C 3.901784 2.471417 1.490259 0.000000 10 C 5.091210 3.804903 2.555529 1.519659 0.000000 11 H 5.251554 4.107189 2.833500 2.162233 1.097891 12 H 5.996549 4.613220 3.476736 2.152358 1.091599 13 H 5.234166 4.098134 2.820110 2.164729 1.097681 14 O 4.351799 2.845331 2.378935 1.222234 2.397005 15 H 2.795868 2.117370 1.089460 2.217523 2.697593 16 H 2.229581 1.089660 2.074557 2.627591 4.126897 17 H 1.102739 2.112566 2.619237 4.104497 5.030466 18 C 2.589696 2.912639 3.701722 4.680241 5.824329 19 H 3.525550 3.969662 4.789950 5.706827 6.839093 20 H 2.918244 2.676690 3.395099 4.069881 5.282803 21 H 2.831136 3.106750 3.533184 4.559588 5.472709 22 H 3.501643 4.527260 5.686152 6.823311 8.111760 23 H 3.627171 4.722129 6.004462 7.140498 8.511107 24 H 3.908436 5.304396 6.444923 7.770633 8.999026 25 H 2.720803 4.168083 4.996436 6.433491 7.438531 26 H 3.481235 4.698148 5.683490 6.958390 8.095625 27 C 2.579217 2.947097 4.076864 4.974358 6.325201 28 H 2.784186 3.135900 4.413650 5.243054 6.693686 29 H 3.526278 4.006602 5.065912 5.937101 7.235262 30 H 2.917820 2.720160 3.653281 4.289337 5.624055 31 C 2.542256 3.129541 3.631037 4.808103 5.724136 32 H 2.790837 2.811973 3.024159 3.994888 4.835776 33 H 3.507033 4.099784 4.638392 5.702868 6.604624 34 H 2.801345 3.565576 3.856232 5.150827 5.875314 11 12 13 14 15 11 H 0.000000 12 H 1.787758 0.000000 13 H 1.763284 1.788915 0.000000 14 O 3.108930 2.531225 3.123507 0.000000 15 H 2.715831 3.763356 2.692284 3.318217 0.000000 16 H 4.560911 4.729865 4.562190 2.495743 3.058786 17 H 5.033882 6.038505 5.054944 4.815718 2.422373 18 C 5.644963 6.594348 6.370786 4.914723 4.047913 19 H 6.606471 7.567358 7.429662 5.853730 5.121635 20 H 5.179730 5.924536 5.960703 4.105955 3.977035 21 H 5.116710 6.312886 5.984060 5.028580 3.615775 22 H 8.087062 8.907038 8.496299 6.930028 6.013667 23 H 8.788962 9.286174 8.662881 7.165009 6.403233 24 H 9.098683 9.893241 9.096202 8.026632 6.580312 25 H 7.552789 8.421085 7.314092 6.971171 4.859924 26 H 8.424014 8.975675 7.936487 7.278754 5.780783 27 C 6.864959 7.005119 6.364440 4.947995 4.656662 28 H 7.172096 7.323239 6.898201 5.057852 5.105382 29 H 7.826033 7.895754 7.176819 5.893840 5.574021 30 H 6.291800 6.205158 5.658013 4.157497 4.358559 31 C 6.157564 6.609645 5.391024 5.340908 3.617675 32 H 5.386763 5.665880 4.448800 4.540971 3.087364 33 H 7.120534 7.430073 6.197565 6.137607 4.663013 34 H 6.151709 6.849862 5.463955 5.877214 3.529916 16 17 18 19 20 16 H 0.000000 17 H 3.083847 0.000000 18 C 3.139012 2.935135 0.000000 19 H 4.076204 3.860244 1.094609 0.000000 20 H 2.609049 3.441900 1.097262 1.773523 0.000000 21 H 3.610191 2.766956 1.099162 1.774236 1.757182 22 H 4.595777 4.006678 2.665705 2.314416 3.414927 23 H 4.683783 4.339274 4.486641 4.634511 4.967282 24 H 5.572354 4.215850 4.543782 4.560033 5.342254 25 H 4.811603 2.578439 4.448365 4.961346 5.199087 26 H 5.048907 3.775472 5.425851 5.918767 5.977102 27 C 2.800149 3.487345 4.527395 5.233201 4.555530 28 H 2.740002 3.829160 4.096138 4.645263 4.070431 29 H 3.870363 4.319326 5.513875 6.144339 5.604998 30 H 2.411971 3.800046 4.864331 5.680021 4.673872 31 C 3.744778 2.614096 5.128264 6.020583 5.395587 32 H 3.390185 2.901989 5.307057 6.296448 5.377184 33 H 4.561156 3.654234 6.063208 6.894388 6.332054 34 H 4.388721 2.421295 5.255794 6.132504 5.672174 21 22 23 24 25 21 H 0.000000 22 H 3.461800 0.000000 23 H 5.276447 2.655270 0.000000 24 H 5.086877 2.473674 1.748117 0.000000 25 H 4.610376 3.774953 3.061458 2.408351 0.000000 26 H 5.847156 4.352167 2.437866 2.570634 1.761678 27 C 5.159284 4.367740 2.857914 4.083141 3.475778 28 H 4.911988 3.713138 2.406066 3.856829 3.860343 29 H 6.154909 4.963085 2.897372 4.191858 3.715384 30 H 5.431472 5.185677 3.917794 5.144742 4.320986 31 C 5.260663 5.439908 4.314151 4.665604 2.711555 32 H 5.388863 6.045918 5.086578 5.599715 3.712333 33 H 6.276248 6.032302 4.447146 4.890572 3.101052 34 H 5.187680 5.640407 4.810852 4.767128 2.474076 26 27 28 29 30 26 H 0.000000 27 C 2.777291 0.000000 28 H 3.259162 1.095022 0.000000 29 H 2.499970 1.096849 1.772375 0.000000 30 H 3.734486 1.095239 1.768784 1.765815 0.000000 31 C 2.707214 2.507815 3.478754 2.807011 2.697647 32 H 3.737095 2.788297 3.762373 3.231015 2.528743 33 H 2.516508 2.724400 3.771864 2.576413 2.961165 34 H 3.010353 3.478242 4.350224 3.788994 3.742356 31 32 33 34 31 C 0.000000 32 H 1.095374 0.000000 33 H 1.096811 1.771075 0.000000 34 H 1.097447 1.773366 1.771106 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321283 -1.125324 -0.040480 2 6 0 -2.782591 -0.926223 -0.497418 3 6 0 -3.451577 0.288802 0.153692 4 6 0 -2.557165 1.497346 0.109882 5 6 0 -1.246338 1.464837 -0.164811 6 6 0 -0.506899 0.153482 -0.462427 7 6 0 0.871255 0.164616 0.147520 8 6 0 2.023478 -0.021352 -0.513537 9 6 0 3.336960 0.002170 0.190086 10 6 0 4.565982 -0.222092 -0.675116 11 1 0 4.635728 0.554528 -1.448008 12 1 0 5.465344 -0.201986 -0.056785 13 1 0 4.499504 -1.185476 -1.197010 14 8 0 3.428863 0.191649 1.394041 15 1 0 2.028295 -0.191790 -1.589572 16 1 0 0.943474 0.338486 1.220791 17 1 0 -0.376332 0.098958 -1.556051 18 6 0 -0.435284 2.734722 -0.265976 19 1 0 -1.066582 3.618197 -0.127766 20 1 0 0.369964 2.773044 0.478398 21 1 0 0.050011 2.815561 -1.248886 22 1 0 -3.026157 2.463141 0.299357 23 1 0 -3.732252 0.065128 1.194577 24 1 0 -4.397442 0.512422 -0.358924 25 1 0 -2.793758 -0.797321 -1.588935 26 1 0 -3.357227 -1.837128 -0.283250 27 6 0 -1.269900 -1.356279 1.484574 28 1 0 -1.544276 -0.458206 2.047828 29 1 0 -1.963773 -2.157254 1.767519 30 1 0 -0.269593 -1.661221 1.810063 31 6 0 -0.742885 -2.361199 -0.751836 32 1 0 0.311692 -2.514362 -0.498356 33 1 0 -1.292216 -3.264493 -0.459796 34 1 0 -0.817828 -2.264457 -1.842439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1433164 0.3960466 0.3378822 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 911.2434613245 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.40D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513766/Gau-21352.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000278 -0.000058 -0.000272 Ang= 0.05 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) = -582.631912802 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 -0.000116328 -0.000105290 -0.000039320 2 6 0.000052943 0.000051381 0.000163637 3 6 -0.000005108 0.000065755 -0.000025581 4 6 -0.000085801 -0.000051917 -0.000018195 5 6 0.000155372 0.000038049 0.000097619 6 6 -0.000099420 0.000190148 -0.000099770 7 6 0.000038995 -0.000025953 0.000133544 8 6 0.000204485 -0.000114753 -0.000193138 9 6 -0.000607408 0.000274542 0.000322488 10 6 0.000095451 0.000088275 -0.000215688 11 1 -0.000061273 -0.000033813 0.000056110 12 1 0.000075343 -0.000069146 0.000050956 13 1 0.000054037 -0.000020887 0.000076489 14 8 0.000274950 -0.000185869 -0.000187537 15 1 -0.000020696 0.000041116 0.000040363 16 1 -0.000018717 -0.000000496 -0.000060653 17 1 -0.000003297 -0.000083314 -0.000006914 18 6 0.000023451 0.000014307 0.000061500 19 1 -0.000022619 -0.000029679 0.000017820 20 1 -0.000036035 0.000016624 -0.000021415 21 1 0.000005649 -0.000016153 -0.000059349 22 1 0.000012569 -0.000001149 -0.000014220 23 1 -0.000000214 -0.000004082 0.000028305 24 1 0.000008032 -0.000018999 -0.000007738 25 1 0.000016864 -0.000019130 -0.000013331 26 1 -0.000001687 -0.000020330 -0.000032031 27 6 0.000095851 -0.000097460 -0.000106994 28 1 -0.000040271 0.000037455 0.000027800 29 1 -0.000017652 0.000021592 0.000021339 30 1 -0.000016425 0.000029737 0.000020604 31 6 -0.000054512 0.000038458 -0.000046512 32 1 0.000015044 0.000006138 0.000007972 33 1 0.000040296 -0.000002387 0.000018802 34 1 0.000038131 -0.000012773 0.000003037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607408 RMS 0.000105842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376021 RMS 0.000047605 Search for a local minimum. Step number 8 out of a maximum of 194 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 4 5 6 7 8 DE= -3.76D-06 DEPred=-3.52D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 1.2645D+00 1.7469D-01 Trust test= 1.07D+00 RLast= 5.82D-02 DXMaxT set to 7.52D-01 ITU= 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00106 0.00233 0.00254 0.00480 0.00563 Eigenvalues --- 0.00604 0.00614 0.01080 0.01223 0.01549 Eigenvalues --- 0.01642 0.02635 0.02736 0.02797 0.03055 Eigenvalues --- 0.03384 0.03684 0.04113 0.04645 0.04785 Eigenvalues --- 0.05213 0.05248 0.05349 0.05431 0.05475 Eigenvalues --- 0.05520 0.05690 0.06363 0.06688 0.06970 Eigenvalues --- 0.07129 0.07173 0.07256 0.08312 0.08409 Eigenvalues --- 0.09300 0.10662 0.12616 0.14357 0.14930 Eigenvalues --- 0.15930 0.15997 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16032 0.16188 0.16250 0.17132 0.18272 Eigenvalues --- 0.19267 0.20677 0.22210 0.22669 0.24948 Eigenvalues --- 0.25455 0.25834 0.27757 0.28072 0.28153 Eigenvalues --- 0.28612 0.28984 0.30256 0.30589 0.31178 Eigenvalues --- 0.31243 0.31399 0.31948 0.31976 0.32001 Eigenvalues --- 0.32041 0.32110 0.32117 0.32144 0.32179 Eigenvalues --- 0.32191 0.32198 0.32212 0.32225 0.32235 Eigenvalues --- 0.32285 0.32307 0.32498 0.33066 0.33349 Eigenvalues --- 0.33655 0.35870 0.43122 0.53883 0.57741 Eigenvalues --- 1.00334 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-2.23304984D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25954 -0.01181 -0.21869 0.00710 -0.05752 RFO-DIIS coefs: 0.02139 Iteration 1 RMS(Cart)= 0.00273140 RMS(Int)= 0.00001393 Iteration 2 RMS(Cart)= 0.00001429 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91769 0.00011 -0.00017 0.00040 0.00023 2.91792 R2 2.97391 0.00006 -0.00049 0.00048 -0.00001 2.97389 R3 2.91641 0.00003 -0.00006 0.00012 0.00006 2.91647 R4 2.90794 -0.00003 0.00004 -0.00012 -0.00008 2.90787 R5 2.89552 -0.00003 0.00012 -0.00013 -0.00001 2.89551 R6 2.07711 -0.00003 -0.00003 -0.00008 -0.00011 2.07700 R7 2.07511 0.00001 -0.00011 0.00004 -0.00007 2.07503 R8 2.84243 -0.00004 0.00016 -0.00018 -0.00001 2.84242 R9 2.08063 0.00000 -0.00010 0.00002 -0.00007 2.08056 R10 2.07650 -0.00001 -0.00010 -0.00001 -0.00011 2.07639 R11 2.53166 -0.00002 0.00000 -0.00006 -0.00005 2.53160 R12 2.06025 0.00000 -0.00009 0.00003 -0.00006 2.06019 R13 2.89997 0.00011 -0.00013 0.00034 0.00021 2.90019 R14 2.85383 -0.00003 0.00007 -0.00010 -0.00003 2.85380 R15 2.84808 -0.00002 0.00015 -0.00010 0.00006 2.84814 R16 2.08387 -0.00006 0.00009 -0.00021 -0.00012 2.08376 R17 2.53477 0.00001 0.00002 0.00000 0.00002 2.53479 R18 2.05916 0.00001 -0.00005 0.00003 -0.00002 2.05914 R19 2.81618 -0.00013 -0.00032 0.00008 -0.00024 2.81594 R20 2.05878 0.00005 -0.00012 0.00017 0.00005 2.05883 R21 2.87174 -0.00009 0.00040 -0.00042 -0.00001 2.87173 R22 2.30969 0.00038 -0.00010 0.00035 0.00024 2.30993 R23 2.07471 -0.00003 -0.00021 -0.00005 -0.00026 2.07445 R24 2.06282 -0.00002 -0.00004 -0.00006 -0.00010 2.06272 R25 2.07432 -0.00004 0.00014 -0.00014 0.00001 2.07432 R26 2.06851 -0.00001 -0.00004 -0.00003 -0.00008 2.06843 R27 2.07353 0.00000 -0.00010 0.00003 -0.00007 2.07346 R28 2.07711 -0.00001 -0.00007 -0.00002 -0.00008 2.07703 R29 2.06929 -0.00004 -0.00001 -0.00011 -0.00012 2.06917 R30 2.07274 -0.00000 -0.00008 0.00001 -0.00007 2.07267 R31 2.06970 -0.00002 -0.00001 -0.00008 -0.00009 2.06961 R32 2.06996 -0.00001 -0.00007 -0.00002 -0.00009 2.06987 R33 2.07267 -0.00001 -0.00008 -0.00001 -0.00009 2.07258 R34 2.07387 -0.00003 -0.00002 -0.00008 -0.00010 2.07377 A1 1.88141 -0.00001 0.00009 -0.00006 0.00003 1.88144 A2 1.92118 0.00001 0.00002 0.00007 0.00010 1.92128 A3 1.89917 0.00001 -0.00009 0.00005 -0.00003 1.89914 A4 1.94908 -0.00001 -0.00012 0.00001 -0.00011 1.94897 A5 1.91152 -0.00001 0.00024 -0.00022 0.00001 1.91153 A6 1.90086 0.00001 -0.00014 0.00015 0.00001 1.90087 A7 1.97113 0.00000 0.00006 0.00012 0.00018 1.97131 A8 1.89508 -0.00000 0.00006 -0.00004 0.00001 1.89509 A9 1.90773 -0.00002 0.00011 -0.00034 -0.00022 1.90750 A10 1.90134 -0.00000 -0.00008 0.00005 -0.00003 1.90131 A11 1.92457 0.00001 -0.00005 0.00006 0.00001 1.92458 A12 1.86048 0.00001 -0.00012 0.00016 0.00004 1.86052 A13 1.94457 0.00000 -0.00008 0.00009 0.00001 1.94458 A14 1.93043 -0.00000 -0.00006 -0.00001 -0.00007 1.93037 A15 1.91661 0.00000 -0.00001 0.00007 0.00006 1.91667 A16 1.92021 -0.00000 0.00002 0.00005 0.00007 1.92028 A17 1.91214 0.00001 0.00004 0.00005 0.00008 1.91222 A18 1.83686 -0.00001 0.00011 -0.00027 -0.00016 1.83670 A19 2.17522 0.00005 -0.00017 0.00024 0.00006 2.17529 A20 2.03858 -0.00001 0.00003 -0.00002 0.00001 2.03859 A21 2.06921 -0.00004 0.00014 -0.00021 -0.00007 2.06914 A22 2.13171 -0.00002 0.00008 -0.00005 0.00003 2.13175 A23 2.11626 0.00002 -0.00007 0.00009 0.00002 2.11628 A24 2.03397 0.00000 -0.00003 -0.00001 -0.00004 2.03393 A25 1.97473 -0.00003 0.00017 -0.00016 0.00001 1.97474 A26 1.95055 -0.00002 -0.00003 -0.00009 -0.00012 1.95043 A27 1.86189 -0.00001 0.00024 -0.00034 -0.00010 1.86179 A28 1.93457 0.00003 -0.00013 0.00010 -0.00003 1.93454 A29 1.86673 0.00002 -0.00007 0.00035 0.00028 1.86701 A30 1.86864 0.00001 -0.00018 0.00017 -0.00002 1.86862 A31 2.19570 -0.00005 0.00007 -0.00017 -0.00010 2.19559 A32 2.04924 0.00008 -0.00049 0.00059 0.00011 2.04935 A33 2.03825 -0.00004 0.00042 -0.00042 -0.00000 2.03824 A34 2.12026 0.00009 0.00023 0.00022 0.00044 2.12071 A35 2.10859 -0.00007 -0.00035 -0.00011 -0.00046 2.10814 A36 2.05432 -0.00002 0.00012 -0.00011 0.00001 2.05433 A37 2.02826 0.00022 -0.00062 0.00094 0.00032 2.02858 A38 2.13389 -0.00006 0.00021 -0.00030 -0.00009 2.13381 A39 2.12103 -0.00017 0.00041 -0.00065 -0.00024 2.12080 A40 1.92601 0.00003 0.00127 -0.00033 0.00094 1.92695 A41 1.91889 -0.00012 0.00029 -0.00066 -0.00037 1.91852 A42 1.92968 -0.00010 -0.00090 -0.00032 -0.00122 1.92846 A43 1.91070 0.00009 0.00038 0.00064 0.00102 1.91172 A44 1.86499 0.00000 0.00011 -0.00022 -0.00011 1.86488 A45 1.91280 0.00011 -0.00115 0.00092 -0.00023 1.91258 A46 1.93959 -0.00005 -0.00001 -0.00016 -0.00017 1.93942 A47 1.95849 -0.00001 0.00023 -0.00019 0.00004 1.95853 A48 1.93785 0.00004 -0.00007 0.00020 0.00013 1.93797 A49 1.88536 0.00004 -0.00017 0.00030 0.00013 1.88549 A50 1.88408 0.00003 -0.00019 0.00035 0.00016 1.88424 A51 1.85465 -0.00004 0.00020 -0.00048 -0.00028 1.85437 A52 1.95759 -0.00005 0.00027 -0.00039 -0.00012 1.95747 A53 1.92105 -0.00003 0.00014 -0.00025 -0.00012 1.92093 A54 1.94523 -0.00003 0.00006 -0.00013 -0.00007 1.94516 A55 1.88358 0.00004 -0.00013 0.00020 0.00007 1.88365 A56 1.88003 0.00005 -0.00025 0.00038 0.00013 1.88016 A57 1.87317 0.00004 -0.00011 0.00024 0.00013 1.87331 A58 1.94679 -0.00000 0.00007 -0.00001 0.00006 1.94686 A59 1.92847 -0.00005 0.00003 -0.00029 -0.00026 1.92821 A60 1.94220 -0.00003 0.00014 -0.00025 -0.00011 1.94209 A61 1.88117 0.00003 -0.00010 0.00025 0.00015 1.88132 A62 1.88393 0.00002 -0.00008 0.00017 0.00009 1.88402 A63 1.87863 0.00004 -0.00008 0.00016 0.00008 1.87871 D1 -1.06660 0.00000 0.00017 0.00013 0.00029 -1.06631 D2 1.04409 -0.00000 0.00015 0.00024 0.00039 1.04448 D3 3.06721 -0.00000 0.00010 0.00022 0.00032 3.06753 D4 1.06314 -0.00001 0.00009 0.00015 0.00023 1.06338 D5 -3.10934 -0.00001 0.00007 0.00025 0.00032 -3.10902 D6 -1.08623 -0.00001 0.00002 0.00024 0.00026 -1.08596 D7 -3.13822 0.00001 -0.00012 0.00040 0.00028 -3.13794 D8 -1.02752 0.00001 -0.00013 0.00051 0.00037 -1.02715 D9 0.99559 0.00001 -0.00018 0.00049 0.00031 0.99590 D10 0.76929 -0.00001 -0.00027 0.00005 -0.00022 0.76907 D11 2.96773 -0.00001 -0.00033 -0.00002 -0.00035 2.96737 D12 -1.27854 -0.00001 -0.00043 -0.00007 -0.00050 -1.27904 D13 -1.34311 -0.00001 -0.00029 -0.00001 -0.00029 -1.34340 D14 0.85532 -0.00000 -0.00035 -0.00008 -0.00043 0.85490 D15 2.89224 -0.00001 -0.00044 -0.00013 -0.00057 2.89167 D16 2.83299 -0.00001 -0.00019 -0.00004 -0.00024 2.83276 D17 -1.25176 -0.00000 -0.00026 -0.00012 -0.00037 -1.25213 D18 0.78516 -0.00001 -0.00035 -0.00017 -0.00052 0.78464 D19 -1.19386 0.00002 0.00014 -0.00007 0.00007 -1.19380 D20 0.90345 0.00001 0.00024 -0.00025 -0.00000 0.90345 D21 2.97969 0.00001 0.00023 -0.00019 0.00004 2.97973 D22 0.89525 0.00000 0.00019 -0.00009 0.00010 0.89535 D23 2.99256 -0.00000 0.00029 -0.00027 0.00002 2.99259 D24 -1.21438 -0.00000 0.00028 -0.00022 0.00007 -1.21431 D25 3.00853 -0.00000 0.00032 -0.00027 0.00005 3.00858 D26 -1.17734 -0.00001 0.00042 -0.00044 -0.00003 -1.17736 D27 0.89891 -0.00001 0.00041 -0.00039 0.00002 0.89892 D28 3.09068 -0.00001 0.00055 -0.00033 0.00022 3.09090 D29 -1.10032 -0.00000 0.00049 -0.00020 0.00028 -1.10004 D30 0.98567 -0.00001 0.00050 -0.00036 0.00014 0.98581 D31 1.03806 -0.00000 0.00036 -0.00016 0.00020 1.03826 D32 3.13025 0.00001 0.00029 -0.00003 0.00026 3.13051 D33 -1.06695 -0.00000 0.00031 -0.00019 0.00012 -1.06683 D34 -1.09805 0.00001 0.00045 -0.00012 0.00033 -1.09772 D35 0.99414 0.00001 0.00038 0.00000 0.00039 0.99452 D36 3.08013 0.00000 0.00040 -0.00016 0.00025 3.08037 D37 0.80722 -0.00001 0.00019 -0.00047 -0.00028 0.80694 D38 -1.33442 -0.00001 0.00027 -0.00060 -0.00033 -1.33475 D39 2.92899 0.00001 0.00018 -0.00031 -0.00013 2.92886 D40 -1.29992 -0.00000 0.00014 -0.00053 -0.00039 -1.30032 D41 2.84163 -0.00001 0.00021 -0.00065 -0.00044 2.84118 D42 0.82185 0.00001 0.00012 -0.00036 -0.00025 0.82160 D43 2.94721 -0.00002 0.00035 -0.00079 -0.00044 2.94678 D44 0.80558 -0.00002 0.00043 -0.00091 -0.00048 0.80509 D45 -1.21420 -0.00001 0.00033 -0.00062 -0.00029 -1.21449 D46 -0.25589 0.00000 -0.00052 0.00067 0.00015 -0.25573 D47 2.86556 0.00001 -0.00056 0.00084 0.00028 2.86584 D48 1.89161 0.00001 -0.00064 0.00076 0.00012 1.89173 D49 -1.27014 0.00001 -0.00067 0.00093 0.00025 -1.26988 D50 -2.38025 -0.00001 -0.00048 0.00049 0.00002 -2.38024 D51 0.74119 -0.00000 -0.00051 0.00066 0.00015 0.74134 D52 -0.00616 -0.00001 0.00044 -0.00045 -0.00002 -0.00618 D53 3.07995 0.00000 -0.00000 0.00032 0.00032 3.08027 D54 -3.12728 -0.00001 0.00047 -0.00063 -0.00015 -3.12743 D55 -0.04116 -0.00000 0.00003 0.00015 0.00018 -0.04098 D56 -0.26872 -0.00000 0.00001 0.00001 0.00002 -0.26870 D57 -2.47567 0.00002 0.00002 0.00018 0.00020 -2.47547 D58 1.77627 -0.00002 0.00035 -0.00027 0.00008 1.77635 D59 2.92589 -0.00001 0.00043 -0.00074 -0.00030 2.92558 D60 0.71894 0.00001 0.00044 -0.00057 -0.00012 0.71882 D61 -1.31231 -0.00003 0.00077 -0.00102 -0.00025 -1.31255 D62 -0.03866 0.00000 0.00083 -0.00098 -0.00016 -0.03882 D63 2.07445 0.00001 0.00076 -0.00084 -0.00008 2.07436 D64 -2.13603 -0.00003 0.00112 -0.00144 -0.00033 -2.13635 D65 3.05042 0.00001 0.00041 -0.00025 0.00016 3.05058 D66 -1.11965 0.00001 0.00035 -0.00011 0.00024 -1.11942 D67 0.95306 -0.00002 0.00071 -0.00071 -0.00001 0.95305 D68 1.90509 0.00000 -0.00094 0.00056 -0.00037 1.90472 D69 -1.23613 0.00001 -0.00109 0.00100 -0.00008 -1.23622 D70 -2.15781 -0.00002 -0.00084 0.00036 -0.00048 -2.15829 D71 0.98415 -0.00001 -0.00099 0.00080 -0.00019 0.98396 D72 -0.12774 0.00002 -0.00110 0.00092 -0.00018 -0.12791 D73 3.01423 0.00003 -0.00125 0.00136 0.00011 3.01434 D74 -3.13580 0.00001 0.00015 0.00014 0.00029 -3.13550 D75 0.00980 0.00002 0.00008 0.00035 0.00044 0.01024 D76 0.00543 -0.00000 0.00030 -0.00030 0.00000 0.00543 D77 -3.13216 0.00000 0.00023 -0.00008 0.00015 -3.13201 D78 3.14158 0.00002 -0.00010 0.00001 -0.00009 3.14149 D79 -0.00115 -0.00003 0.00004 -0.00010 -0.00006 -0.00120 D80 -0.00390 0.00002 -0.00004 -0.00019 -0.00023 -0.00413 D81 3.13656 -0.00003 0.00011 -0.00031 -0.00020 3.13636 D82 1.04960 -0.00007 -0.01084 -0.00060 -0.01145 1.03815 D83 -3.12425 -0.00002 -0.00937 -0.00044 -0.00981 -3.13406 D84 -1.00990 -0.00003 -0.01120 0.00007 -0.01113 -1.02103 D85 -2.09088 -0.00002 -0.01098 -0.00049 -0.01148 -2.10235 D86 0.01847 0.00003 -0.00951 -0.00033 -0.00984 0.00862 D87 2.13282 0.00002 -0.01135 0.00018 -0.01116 2.12165 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.018899 0.001800 NO RMS Displacement 0.002731 0.001200 NO Predicted change in Energy=-1.101038D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031489 -0.014678 0.047150 2 6 0 0.055699 -0.051529 1.588342 3 6 0 1.498160 -0.063946 2.104975 4 6 0 2.341931 0.964342 1.402746 5 6 0 1.993191 1.591802 0.271650 6 6 0 0.664513 1.309101 -0.442519 7 6 0 0.846101 1.324193 -1.938633 8 6 0 0.172670 2.097917 -2.802963 9 6 0 0.424989 2.028831 -4.269952 10 6 0 -0.405613 2.958619 -5.138827 11 1 0 -0.232794 4.004631 -4.854126 12 1 0 -0.144282 2.818343 -6.189303 13 1 0 -1.476335 2.762944 -4.996776 14 8 0 1.252335 1.270722 -4.754658 15 1 0 -0.578497 2.804166 -2.450916 16 1 0 1.588869 0.647871 -2.360791 17 1 0 -0.018626 2.137360 -0.191119 18 6 0 2.864980 2.669771 -0.327157 19 1 0 3.741478 2.861691 0.299736 20 1 0 3.217407 2.407425 -1.332579 21 1 0 2.310299 3.612843 -0.432060 22 1 0 3.293993 1.220107 1.868264 23 1 0 1.944110 -1.063373 1.984823 24 1 0 1.508068 0.128506 3.186720 25 1 0 -0.459258 0.832732 1.989499 26 1 0 -0.489663 -0.928416 1.961689 27 6 0 0.641757 -1.267622 -0.551801 28 1 0 1.726666 -1.264013 -0.403837 29 1 0 0.239740 -2.172549 -0.080118 30 1 0 0.452199 -1.348604 -1.627420 31 6 0 -1.513748 0.000582 -0.365778 32 1 0 -1.627851 0.078394 -1.452362 33 1 0 -2.011862 -0.921215 -0.041658 34 1 0 -2.045757 0.844531 0.091377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544096 0.000000 3 C 2.564546 1.532240 0.000000 4 C 2.903316 2.508644 1.504144 0.000000 5 C 2.594322 2.861484 2.519452 1.339666 0.000000 6 C 1.573717 2.519199 3.011635 2.517458 1.534712 7 C 2.550701 3.867416 4.324682 3.678562 2.504553 8 C 3.553574 4.890538 5.524349 4.866075 3.608836 9 C 4.798091 6.227671 6.794932 6.081719 4.824562 10 C 5.989559 7.384348 8.076689 7.370096 6.074184 11 H 6.341757 7.618468 8.244913 7.417615 6.086898 12 H 6.850699 8.292642 8.933098 8.201085 6.914991 13 H 5.936663 7.323399 8.202061 7.666030 6.416035 14 O 5.133986 6.588925 6.992591 6.260568 5.090749 15 H 3.805974 4.987265 5.770158 5.173449 3.936467 16 H 2.977031 4.293649 4.523049 3.851165 2.825638 17 H 2.165227 2.821921 3.523980 3.080358 2.135228 18 C 3.966851 4.355074 3.905978 2.484881 1.510166 19 H 4.751061 4.871583 4.104962 2.602940 2.160998 20 H 4.280837 4.957281 4.569492 3.214180 2.176579 21 H 4.344252 4.753196 4.540362 3.222123 2.163417 22 H 3.987478 3.490267 2.220324 1.090204 2.092706 23 H 2.959278 2.178789 1.100983 2.146789 3.160273 24 H 3.499662 2.167164 1.098776 2.139278 3.297607 25 H 2.161900 1.099102 2.156119 2.865006 3.088964 26 H 2.170322 1.098061 2.172391 3.451503 3.920752 27 C 1.543331 2.530328 3.039855 3.419431 3.268142 28 H 2.203483 2.868977 2.790433 2.933916 2.946693 29 H 2.178571 2.704876 3.287014 4.056868 4.167574 30 H 2.194880 3.490092 4.083522 4.254728 3.824541 31 C 1.538777 2.506884 3.896200 4.350031 3.903449 32 H 2.192161 3.478089 4.737811 4.969478 4.286556 33 H 2.179811 2.772736 4.202761 4.959551 4.738552 34 H 2.190313 2.731290 4.176034 4.581031 4.111449 6 7 8 9 10 6 C 0.000000 7 C 1.507170 0.000000 8 C 2.536896 1.341352 0.000000 9 C 3.901875 2.471618 1.490132 0.000000 10 C 5.091305 3.805177 2.555675 1.519654 0.000000 11 H 5.247220 4.104736 2.829704 2.162805 1.097753 12 H 5.996456 4.613191 3.476603 2.152047 1.091545 13 H 5.238144 4.100726 2.823879 2.163846 1.097685 14 O 4.352189 2.845677 2.378873 1.222362 2.396950 15 H 2.795346 2.117129 1.089485 2.217436 2.697889 16 H 2.229670 1.089648 2.074553 2.628034 4.127347 17 H 1.102676 2.112534 2.619138 4.104322 5.030312 18 C 2.589746 2.912612 3.702049 4.680811 5.825150 19 H 3.525506 3.969560 4.790250 5.707435 6.840009 20 H 2.918183 2.676525 3.395328 4.070516 5.283712 21 H 2.831245 3.106696 3.533503 4.559924 5.473376 22 H 3.501686 4.527193 5.686262 6.823703 8.112264 23 H 3.627394 4.722246 6.004553 7.140845 8.511404 24 H 3.908550 5.304443 6.445012 7.770859 8.999247 25 H 2.721121 4.168419 4.996771 6.433761 7.438770 26 H 3.481209 4.697981 5.683246 6.958106 8.095272 27 C 2.579140 2.946620 4.076105 4.973755 6.324469 28 H 2.783987 3.135252 4.412855 5.242521 6.693083 29 H 3.526139 4.006116 5.065103 5.936381 7.234356 30 H 2.917613 2.719533 3.652198 4.288447 5.622987 31 C 2.542229 3.129649 3.630797 4.807813 5.723629 32 H 2.790942 2.812279 3.023983 3.994642 4.835244 33 H 3.506849 4.099796 4.638120 5.702586 6.604111 34 H 2.801149 3.565650 3.856112 5.150567 5.874902 11 12 13 14 15 11 H 0.000000 12 H 1.788243 0.000000 13 H 1.763102 1.788729 0.000000 14 O 3.112838 2.530588 3.119453 0.000000 15 H 2.708513 3.763546 2.699855 3.318226 0.000000 16 H 4.561032 4.729933 4.562612 2.496357 3.058629 17 H 5.027544 6.038025 5.060693 4.815838 2.421729 18 C 5.645485 6.591091 6.376601 4.915356 4.047956 19 H 6.607832 7.563640 7.435615 5.854393 5.121678 20 H 5.182301 5.920944 5.965229 4.106608 3.977056 21 H 5.116198 6.308887 5.991458 5.028884 3.615921 22 H 8.085934 8.905082 8.500892 6.930658 6.013381 23 H 8.786057 9.286842 8.665038 7.165693 6.402905 24 H 9.094512 9.893194 9.100359 8.027175 6.579959 25 H 7.546352 8.422272 7.319031 6.971731 4.859842 26 H 8.417616 8.977536 7.938507 7.278741 5.780238 27 C 6.860867 7.006739 6.363143 4.947727 4.655655 28 H 7.169600 7.323776 6.897151 5.057619 5.104351 29 H 7.821253 7.898014 7.174785 5.893453 5.572961 30 H 6.287922 6.207255 5.654788 4.157006 4.357291 31 C 6.149676 6.612764 5.392419 5.341042 3.616985 32 H 5.378988 5.669824 4.448892 4.541175 3.086760 33 H 7.112587 7.434090 6.197824 6.137747 4.662353 34 H 6.142561 6.852625 5.467527 5.877337 3.529345 16 17 18 19 20 16 H 0.000000 17 H 3.083845 0.000000 18 C 3.138822 2.935499 0.000000 19 H 4.075921 3.860568 1.094568 0.000000 20 H 2.608714 3.442061 1.097225 1.773545 0.000000 21 H 3.609920 2.767490 1.099118 1.774269 1.756933 22 H 4.595629 4.006976 2.665606 2.314156 3.414818 23 H 4.683899 4.339556 4.486604 4.634239 4.967180 24 H 5.572356 4.216169 4.543850 4.559944 5.342226 25 H 4.811863 2.579012 4.448838 4.961669 5.199397 26 H 5.048644 3.775637 5.425808 5.918577 5.976822 27 C 2.799747 3.487134 4.527278 5.233031 4.555169 28 H 2.739335 3.828921 4.095888 4.644989 4.069930 29 H 3.869934 4.319073 5.513708 6.144106 5.604581 30 H 2.411590 3.799550 4.864107 5.679778 4.673442 31 C 3.745035 2.613754 5.128286 6.020486 5.395500 32 H 3.390698 2.901668 5.307245 6.296530 5.377291 33 H 4.561324 3.653794 6.063026 6.894045 6.331792 34 H 4.388885 2.420840 5.255664 6.132246 5.671965 21 22 23 24 25 21 H 0.000000 22 H 3.461839 0.000000 23 H 5.276591 2.655193 0.000000 24 H 5.087214 2.473752 1.747932 0.000000 25 H 4.611227 3.775136 3.061277 2.408245 0.000000 26 H 5.847466 4.352118 2.437622 2.570742 1.761630 27 C 5.159197 4.368051 2.858724 4.083651 3.475907 28 H 4.911736 3.713463 2.406914 3.857330 3.860397 29 H 6.154823 4.963343 2.898125 4.192343 3.715323 30 H 5.431149 5.185931 3.918604 5.145159 4.321005 31 C 5.260813 5.439904 4.314407 4.665617 2.711412 32 H 5.389098 6.046041 5.086922 5.599784 3.712283 33 H 6.276240 6.032012 4.447083 4.890220 3.100405 34 H 5.187751 5.640152 4.810850 4.766919 2.473861 26 27 28 29 30 26 H 0.000000 27 C 2.777193 0.000000 28 H 3.258904 1.094958 0.000000 29 H 2.499774 1.096812 1.772338 0.000000 30 H 3.734349 1.095193 1.768778 1.765834 0.000000 31 C 2.707192 2.507817 3.478639 2.806924 2.697589 32 H 3.736962 2.788170 3.762213 3.230742 2.528552 33 H 2.516056 2.724324 3.771641 2.576243 2.961233 34 H 3.010455 3.478161 4.349985 3.788889 3.742177 31 32 33 34 31 C 0.000000 32 H 1.095326 0.000000 33 H 1.096761 1.771093 0.000000 34 H 1.097394 1.773342 1.771076 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320918 -1.125450 -0.040385 2 6 0 -2.782497 -0.926784 -0.497059 3 6 0 -3.451810 0.288243 0.153702 4 6 0 -2.557683 1.496980 0.109673 5 6 0 -1.246883 1.464818 -0.165056 6 6 0 -0.506971 0.153564 -0.462521 7 6 0 0.871117 0.165173 0.147644 8 6 0 2.023403 -0.021007 -0.513263 9 6 0 3.337016 0.002521 0.189844 10 6 0 4.565993 -0.222137 -0.675311 11 1 0 4.630306 0.546945 -1.455977 12 1 0 5.465856 -0.191931 -0.058218 13 1 0 4.503493 -1.190978 -1.187516 14 8 0 3.429263 0.192340 1.393849 15 1 0 2.027828 -0.191546 -1.589309 16 1 0 0.943247 0.339307 1.220867 17 1 0 -0.376215 0.098694 -1.556042 18 6 0 -0.436102 2.734873 -0.266030 19 1 0 -1.067734 3.618055 -0.127797 20 1 0 0.369092 2.773314 0.478341 21 1 0 0.049450 2.815931 -1.248745 22 1 0 -3.026842 2.462659 0.299143 23 1 0 -3.732520 0.064682 1.194560 24 1 0 -4.397719 0.511466 -0.358875 25 1 0 -2.793986 -0.798319 -1.588567 26 1 0 -3.356672 -1.837806 -0.282355 27 6 0 -1.268986 -1.356274 1.484703 28 1 0 -1.543520 -0.458244 2.047825 29 1 0 -1.962546 -2.157416 1.767799 30 1 0 -0.268493 -1.660840 1.809819 31 6 0 -0.742366 -2.361157 -0.751818 32 1 0 0.312205 -2.514209 -0.498454 33 1 0 -1.291713 -3.264353 -0.459688 34 1 0 -0.817506 -2.264304 -1.842345 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1433067 0.3960336 0.3378673 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 911.2366776777 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.40D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513766/Gau-21352.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000100 -0.000027 -0.000079 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) = -582.631914235 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 -0.000059034 -0.000093456 -0.000013479 2 6 0.000056159 0.000032324 0.000096619 3 6 -0.000019275 0.000059941 -0.000074349 4 6 -0.000087354 -0.000068310 -0.000004326 5 6 0.000080387 0.000036472 0.000030529 6 6 -0.000033389 0.000163128 -0.000109937 7 6 0.000031569 -0.000041320 0.000100461 8 6 0.000117914 -0.000077326 -0.000111388 9 6 -0.000355127 0.000223184 0.000218818 10 6 0.000069576 -0.000024445 -0.000123237 11 1 -0.000022597 0.000011359 0.000041251 12 1 0.000053746 -0.000043396 0.000016662 13 1 0.000005795 -0.000006177 0.000049257 14 8 0.000153593 -0.000111350 -0.000112313 15 1 -0.000028248 0.000037235 0.000014135 16 1 -0.000009153 -0.000005794 -0.000053756 17 1 -0.000000186 -0.000042196 0.000010628 18 6 0.000005064 0.000002449 0.000066653 19 1 0.000003614 -0.000007701 0.000017223 20 1 -0.000013520 -0.000009225 -0.000035301 21 1 -0.000011990 0.000010183 -0.000034722 22 1 0.000031407 0.000001554 0.000000316 23 1 0.000021291 -0.000024047 0.000008915 24 1 0.000000101 0.000002030 0.000027514 25 1 -0.000002958 0.000009176 -0.000009164 26 1 -0.000013779 -0.000034590 -0.000009673 27 6 0.000053127 -0.000055739 -0.000046560 28 1 0.000002169 0.000027231 0.000027657 29 1 -0.000019703 -0.000007001 0.000020730 30 1 -0.000016566 0.000017668 -0.000003049 31 6 -0.000016891 0.000028446 -0.000010617 32 1 0.000010667 0.000005145 -0.000018857 33 1 0.000003345 -0.000023244 0.000012716 34 1 0.000010245 0.000007794 0.000010646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355127 RMS 0.000068433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217846 RMS 0.000031626 Search for a local minimum. Step number 9 out of a maximum of 194 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 4 5 6 7 8 9 DE= -1.43D-06 DEPred=-1.10D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 1.2645D+00 8.0250D-02 Trust test= 1.30D+00 RLast= 2.68D-02 DXMaxT set to 7.52D-01 ITU= 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00099 0.00233 0.00255 0.00477 0.00569 Eigenvalues --- 0.00605 0.00611 0.01076 0.01225 0.01549 Eigenvalues --- 0.01643 0.02635 0.02732 0.02798 0.03068 Eigenvalues --- 0.03385 0.03662 0.04107 0.04646 0.04793 Eigenvalues --- 0.05207 0.05231 0.05350 0.05445 0.05477 Eigenvalues --- 0.05518 0.05689 0.06345 0.06715 0.06966 Eigenvalues --- 0.07068 0.07140 0.07232 0.08341 0.08400 Eigenvalues --- 0.09307 0.10682 0.12638 0.14268 0.14955 Eigenvalues --- 0.15407 0.15995 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16027 Eigenvalues --- 0.16112 0.16151 0.16233 0.16511 0.18283 Eigenvalues --- 0.19276 0.20207 0.22294 0.22657 0.24766 Eigenvalues --- 0.24960 0.25523 0.27245 0.28109 0.28164 Eigenvalues --- 0.28300 0.28810 0.30066 0.30470 0.31173 Eigenvalues --- 0.31228 0.31423 0.31949 0.31981 0.32007 Eigenvalues --- 0.32026 0.32101 0.32114 0.32168 0.32191 Eigenvalues --- 0.32192 0.32211 0.32225 0.32233 0.32248 Eigenvalues --- 0.32297 0.32356 0.32550 0.33182 0.33374 Eigenvalues --- 0.33647 0.37773 0.42629 0.53918 0.57718 Eigenvalues --- 0.97187 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.05293327D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69435 -0.49503 -0.40359 0.05554 0.06292 RFO-DIIS coefs: 0.08672 -0.00091 Iteration 1 RMS(Cart)= 0.00168355 RMS(Int)= 0.00000434 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91792 0.00005 0.00022 -0.00001 0.00021 2.91813 R2 2.97389 0.00009 0.00014 0.00019 0.00033 2.97422 R3 2.91647 0.00002 0.00008 0.00002 0.00010 2.91657 R4 2.90787 -0.00000 -0.00014 0.00013 -0.00001 2.90786 R5 2.89551 -0.00004 -0.00004 -0.00006 -0.00010 2.89541 R6 2.07700 0.00001 -0.00016 0.00015 -0.00002 2.07698 R7 2.07503 0.00003 -0.00011 0.00017 0.00006 2.07509 R8 2.84242 -0.00004 -0.00002 -0.00013 -0.00015 2.84227 R9 2.08056 0.00003 -0.00011 0.00018 0.00007 2.08062 R10 2.07639 0.00003 -0.00016 0.00021 0.00005 2.07643 R11 2.53160 -0.00000 -0.00008 0.00006 -0.00002 2.53158 R12 2.06019 0.00003 -0.00009 0.00015 0.00006 2.06025 R13 2.90019 0.00005 0.00034 -0.00014 0.00020 2.90039 R14 2.85380 -0.00002 -0.00005 -0.00001 -0.00006 2.85374 R15 2.84814 -0.00004 0.00007 -0.00020 -0.00014 2.84800 R16 2.08376 -0.00003 -0.00021 0.00009 -0.00011 2.08364 R17 2.53479 0.00001 0.00002 0.00003 0.00005 2.53484 R18 2.05914 0.00002 -0.00006 0.00010 0.00003 2.05917 R19 2.81594 -0.00011 -0.00039 -0.00002 -0.00041 2.81553 R20 2.05883 0.00005 0.00006 0.00008 0.00014 2.05897 R21 2.87173 -0.00009 -0.00009 -0.00010 -0.00019 2.87154 R22 2.30993 0.00022 0.00037 -0.00002 0.00035 2.31028 R23 2.07445 0.00002 -0.00028 0.00023 -0.00005 2.07440 R24 2.06272 0.00000 -0.00014 0.00007 -0.00006 2.06266 R25 2.07432 0.00000 -0.00014 0.00020 0.00006 2.07439 R26 2.06843 0.00001 -0.00012 0.00012 -0.00000 2.06843 R27 2.07346 0.00003 -0.00012 0.00020 0.00008 2.07353 R28 2.07703 0.00002 -0.00013 0.00015 0.00002 2.07705 R29 2.06917 0.00001 -0.00017 0.00015 -0.00002 2.06915 R30 2.07267 0.00002 -0.00010 0.00013 0.00003 2.07270 R31 2.06961 0.00000 -0.00016 0.00014 -0.00002 2.06959 R32 2.06987 0.00002 -0.00014 0.00014 0.00001 2.06987 R33 2.07258 0.00002 -0.00014 0.00017 0.00003 2.07261 R34 2.07377 0.00001 -0.00016 0.00015 -0.00001 2.07377 A1 1.88144 -0.00000 -0.00006 -0.00006 -0.00012 1.88132 A2 1.92128 -0.00001 -0.00007 0.00002 -0.00005 1.92123 A3 1.89914 0.00001 -0.00005 0.00006 0.00001 1.89915 A4 1.94897 0.00000 0.00001 -0.00002 -0.00001 1.94896 A5 1.91153 -0.00001 0.00006 -0.00008 -0.00003 1.91151 A6 1.90087 0.00001 0.00011 0.00008 0.00020 1.90107 A7 1.97131 -0.00001 0.00011 -0.00014 -0.00002 1.97128 A8 1.89509 -0.00000 0.00004 -0.00012 -0.00008 1.89502 A9 1.90750 -0.00001 -0.00035 0.00014 -0.00021 1.90729 A10 1.90131 0.00001 0.00007 0.00004 0.00012 1.90143 A11 1.92458 0.00001 0.00003 0.00005 0.00007 1.92465 A12 1.86052 0.00000 0.00010 0.00003 0.00013 1.86065 A13 1.94458 0.00001 0.00004 0.00007 0.00011 1.94469 A14 1.93037 0.00000 -0.00008 0.00015 0.00007 1.93044 A15 1.91667 -0.00000 0.00006 -0.00008 -0.00002 1.91665 A16 1.92028 -0.00001 0.00003 -0.00005 -0.00002 1.92026 A17 1.91222 -0.00000 0.00019 -0.00019 -0.00001 1.91221 A18 1.83670 -0.00000 -0.00025 0.00011 -0.00014 1.83656 A19 2.17529 0.00004 0.00012 0.00005 0.00017 2.17546 A20 2.03859 -0.00001 -0.00000 -0.00004 -0.00004 2.03855 A21 2.06914 -0.00003 -0.00012 -0.00001 -0.00013 2.06901 A22 2.13175 -0.00002 -0.00003 -0.00007 -0.00010 2.13164 A23 2.11628 0.00001 0.00006 0.00003 0.00008 2.11637 A24 2.03393 0.00001 -0.00001 0.00004 0.00004 2.03396 A25 1.97474 -0.00002 -0.00011 -0.00007 -0.00018 1.97456 A26 1.95043 -0.00000 -0.00000 -0.00009 -0.00009 1.95034 A27 1.86179 -0.00001 -0.00021 0.00006 -0.00014 1.86164 A28 1.93454 0.00002 0.00006 0.00003 0.00009 1.93463 A29 1.86701 0.00001 0.00037 -0.00014 0.00022 1.86723 A30 1.86862 0.00001 -0.00009 0.00023 0.00013 1.86875 A31 2.19559 -0.00004 -0.00013 -0.00011 -0.00024 2.19535 A32 2.04935 0.00007 0.00024 0.00017 0.00041 2.04976 A33 2.03824 -0.00003 -0.00010 -0.00006 -0.00016 2.03808 A34 2.12071 0.00001 0.00058 -0.00035 0.00023 2.12094 A35 2.10814 -0.00000 -0.00060 0.00036 -0.00024 2.10790 A36 2.05433 -0.00001 0.00001 -0.00000 0.00001 2.05434 A37 2.02858 0.00017 0.00058 0.00021 0.00080 2.02938 A38 2.13381 -0.00005 -0.00015 -0.00011 -0.00025 2.13355 A39 2.12080 -0.00012 -0.00044 -0.00010 -0.00054 2.12025 A40 1.92695 0.00000 0.00044 0.00009 0.00052 1.92747 A41 1.91852 -0.00008 -0.00059 -0.00003 -0.00062 1.91790 A42 1.92846 -0.00004 -0.00082 0.00010 -0.00072 1.92775 A43 1.91172 0.00005 0.00088 -0.00008 0.00081 1.91252 A44 1.86488 0.00000 -0.00016 -0.00000 -0.00016 1.86471 A45 1.91258 0.00007 0.00028 -0.00008 0.00020 1.91278 A46 1.93942 -0.00001 -0.00028 0.00024 -0.00004 1.93938 A47 1.95853 -0.00002 0.00001 -0.00018 -0.00017 1.95836 A48 1.93797 0.00002 0.00026 -0.00014 0.00012 1.93809 A49 1.88549 0.00002 0.00019 -0.00003 0.00016 1.88565 A50 1.88424 0.00001 0.00025 -0.00004 0.00021 1.88445 A51 1.85437 -0.00002 -0.00043 0.00016 -0.00028 1.85410 A52 1.95747 -0.00004 -0.00023 -0.00004 -0.00027 1.95720 A53 1.92093 -0.00002 -0.00015 0.00000 -0.00015 1.92078 A54 1.94516 -0.00002 -0.00008 -0.00003 -0.00012 1.94504 A55 1.88365 0.00003 0.00006 0.00007 0.00013 1.88378 A56 1.88016 0.00004 0.00025 0.00002 0.00028 1.88044 A57 1.87331 0.00002 0.00018 -0.00002 0.00016 1.87346 A58 1.94686 -0.00001 0.00008 -0.00012 -0.00004 1.94681 A59 1.92821 -0.00002 -0.00038 0.00025 -0.00013 1.92808 A60 1.94209 -0.00002 -0.00016 0.00005 -0.00011 1.94198 A61 1.88132 0.00002 0.00024 -0.00011 0.00013 1.88145 A62 1.88402 0.00001 0.00014 -0.00005 0.00009 1.88410 A63 1.87871 0.00002 0.00011 -0.00003 0.00008 1.87880 D1 -1.06631 -0.00000 0.00002 -0.00018 -0.00015 -1.06646 D2 1.04448 -0.00000 0.00022 -0.00029 -0.00008 1.04440 D3 3.06753 -0.00000 0.00017 -0.00025 -0.00007 3.06746 D4 1.06338 -0.00000 -0.00004 -0.00023 -0.00027 1.06311 D5 -3.10902 -0.00000 0.00015 -0.00034 -0.00020 -3.10921 D6 -1.08596 -0.00000 0.00010 -0.00030 -0.00019 -1.08616 D7 -3.13794 0.00001 0.00002 -0.00008 -0.00006 -3.13800 D8 -1.02715 0.00001 0.00021 -0.00019 0.00002 -1.02713 D9 0.99590 0.00001 0.00017 -0.00015 0.00002 0.99592 D10 0.76907 -0.00000 0.00020 0.00033 0.00053 0.76960 D11 2.96737 0.00000 0.00019 0.00024 0.00043 2.96780 D12 -1.27904 0.00000 -0.00005 0.00050 0.00045 -1.27859 D13 -1.34340 0.00001 0.00032 0.00036 0.00068 -1.34272 D14 0.85490 0.00001 0.00031 0.00027 0.00058 0.85547 D15 2.89167 0.00001 0.00007 0.00053 0.00060 2.89227 D16 2.83276 -0.00000 0.00014 0.00032 0.00046 2.83321 D17 -1.25213 0.00000 0.00012 0.00023 0.00036 -1.25177 D18 0.78464 0.00000 -0.00012 0.00050 0.00038 0.78502 D19 -1.19380 0.00001 0.00055 -0.00001 0.00054 -1.19326 D20 0.90345 0.00000 0.00038 0.00005 0.00043 0.90388 D21 2.97973 0.00001 0.00045 0.00001 0.00045 2.98019 D22 0.89535 0.00000 0.00043 -0.00009 0.00035 0.89569 D23 2.99259 -0.00000 0.00026 -0.00002 0.00024 2.99283 D24 -1.21431 0.00000 0.00033 -0.00007 0.00026 -1.21405 D25 3.00858 -0.00000 0.00059 -0.00015 0.00044 3.00902 D26 -1.17736 -0.00001 0.00041 -0.00008 0.00033 -1.17703 D27 0.89892 -0.00000 0.00048 -0.00013 0.00035 0.89928 D28 3.09090 -0.00000 -0.00016 0.00006 -0.00010 3.09080 D29 -1.10004 -0.00000 -0.00006 0.00001 -0.00005 -1.10009 D30 0.98581 -0.00000 -0.00027 0.00017 -0.00011 0.98570 D31 1.03826 0.00000 -0.00008 0.00014 0.00006 1.03832 D32 3.13051 0.00000 0.00001 0.00009 0.00010 3.13061 D33 -1.06683 0.00000 -0.00020 0.00025 0.00005 -1.06678 D34 -1.09772 -0.00000 -0.00020 0.00016 -0.00004 -1.09776 D35 0.99452 -0.00000 -0.00011 0.00012 0.00001 0.99453 D36 3.08037 -0.00000 -0.00032 0.00027 -0.00005 3.08033 D37 0.80694 0.00000 -0.00037 -0.00001 -0.00038 0.80656 D38 -1.33475 -0.00000 -0.00038 -0.00009 -0.00048 -1.33522 D39 2.92886 0.00000 -0.00007 -0.00026 -0.00033 2.92852 D40 -1.30032 0.00001 -0.00055 0.00020 -0.00035 -1.30066 D41 2.84118 0.00000 -0.00056 0.00011 -0.00044 2.84074 D42 0.82160 0.00001 -0.00024 -0.00006 -0.00030 0.82130 D43 2.94678 -0.00001 -0.00073 0.00011 -0.00062 2.94616 D44 0.80509 -0.00001 -0.00074 0.00003 -0.00071 0.80438 D45 -1.21449 -0.00001 -0.00043 -0.00014 -0.00057 -1.21506 D46 -0.25573 0.00000 0.00049 0.00010 0.00059 -0.25514 D47 2.86584 0.00000 0.00051 0.00015 0.00066 2.86650 D48 1.89173 0.00001 0.00043 0.00031 0.00073 1.89246 D49 -1.26988 0.00001 0.00045 0.00035 0.00080 -1.26908 D50 -2.38024 -0.00000 0.00025 0.00029 0.00055 -2.37969 D51 0.74134 0.00000 0.00028 0.00034 0.00061 0.74195 D52 -0.00618 -0.00001 -0.00019 -0.00001 -0.00020 -0.00638 D53 3.08027 -0.00000 0.00018 -0.00004 0.00014 3.08041 D54 -3.12743 -0.00001 -0.00022 -0.00006 -0.00027 -3.12771 D55 -0.04098 -0.00000 0.00016 -0.00009 0.00007 -0.04092 D56 -0.26870 0.00000 -0.00021 -0.00021 -0.00041 -0.26912 D57 -2.47547 0.00001 -0.00016 -0.00006 -0.00022 -2.47568 D58 1.77635 -0.00001 -0.00029 -0.00026 -0.00055 1.77580 D59 2.92558 -0.00000 -0.00057 -0.00018 -0.00074 2.92484 D60 0.71882 0.00001 -0.00052 -0.00003 -0.00055 0.71827 D61 -1.31255 -0.00002 -0.00065 -0.00023 -0.00088 -1.31343 D62 -0.03882 -0.00000 -0.00051 -0.00033 -0.00085 -0.03967 D63 2.07436 0.00000 -0.00046 -0.00033 -0.00079 2.07358 D64 -2.13635 -0.00002 -0.00082 -0.00035 -0.00117 -2.13752 D65 3.05058 0.00000 -0.00016 -0.00036 -0.00053 3.05006 D66 -1.11942 0.00001 -0.00010 -0.00036 -0.00047 -1.11988 D67 0.95305 -0.00002 -0.00047 -0.00038 -0.00085 0.95220 D68 1.90472 0.00001 -0.00048 0.00106 0.00058 1.90530 D69 -1.23622 0.00001 0.00009 0.00060 0.00069 -1.23552 D70 -2.15829 -0.00001 -0.00059 0.00093 0.00034 -2.15795 D71 0.98396 -0.00001 -0.00002 0.00047 0.00045 0.98441 D72 -0.12791 0.00001 -0.00017 0.00090 0.00073 -0.12718 D73 3.01434 0.00002 0.00040 0.00044 0.00084 3.01518 D74 -3.13550 0.00000 0.00042 -0.00038 0.00005 -3.13546 D75 0.01024 0.00000 0.00059 -0.00037 0.00022 0.01046 D76 0.00543 -0.00000 -0.00014 0.00008 -0.00006 0.00537 D77 -3.13201 -0.00000 0.00003 0.00008 0.00011 -3.13190 D78 3.14149 0.00001 0.00002 -0.00017 -0.00015 3.14134 D79 -0.00120 -0.00001 -0.00012 -0.00008 -0.00019 -0.00140 D80 -0.00413 0.00000 -0.00014 -0.00017 -0.00032 -0.00445 D81 3.13636 -0.00002 -0.00028 -0.00008 -0.00036 3.13600 D82 1.03815 -0.00003 -0.00678 0.00005 -0.00673 1.03142 D83 -3.13406 -0.00001 -0.00577 -0.00001 -0.00579 -3.13985 D84 -1.02103 -0.00001 -0.00635 -0.00006 -0.00641 -1.02744 D85 -2.10235 -0.00001 -0.00664 -0.00005 -0.00669 -2.10904 D86 0.00862 0.00001 -0.00564 -0.00011 -0.00575 0.00288 D87 2.12165 0.00001 -0.00621 -0.00016 -0.00637 2.11528 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.010292 0.001800 NO RMS Displacement 0.001684 0.001200 NO Predicted change in Energy=-5.153619D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031467 -0.014774 0.047133 2 6 0 0.055416 -0.051148 1.588467 3 6 0 1.497736 -0.063387 2.105341 4 6 0 2.341831 0.964235 1.402693 5 6 0 1.993406 1.591614 0.271470 6 6 0 0.664532 1.309164 -0.442665 7 6 0 0.845906 1.324122 -1.938735 8 6 0 0.172607 2.098357 -2.802754 9 6 0 0.424104 2.029567 -4.269676 10 6 0 -0.405961 2.959430 -5.138807 11 1 0 -0.238240 4.005194 -4.850270 12 1 0 -0.140021 2.822448 -6.188526 13 1 0 -1.476466 2.759316 -5.001120 14 8 0 1.251120 1.271065 -4.754793 15 1 0 -0.577929 2.805077 -2.450073 16 1 0 1.588074 0.647434 -2.361408 17 1 0 -0.018659 2.137262 -0.191133 18 6 0 2.865760 2.668822 -0.327802 19 1 0 3.742021 2.860960 0.299355 20 1 0 3.218431 2.405415 -1.332905 21 1 0 2.311410 3.611948 -0.434070 22 1 0 3.294135 1.219633 1.867994 23 1 0 1.943636 -1.062979 1.986050 24 1 0 1.507457 0.129746 3.186993 25 1 0 -0.459715 0.833208 1.989165 26 1 0 -0.490012 -0.928053 1.961764 27 6 0 0.642299 -1.267773 -0.551254 28 1 0 1.727079 -1.263809 -0.402426 29 1 0 0.240010 -2.172596 -0.079566 30 1 0 0.453331 -1.348819 -1.626961 31 6 0 -1.513636 0.000256 -0.366116 32 1 0 -1.627468 0.077828 -1.452749 33 1 0 -2.011628 -0.921560 -0.041803 34 1 0 -2.045719 0.844280 0.090807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544208 0.000000 3 C 2.564575 1.532187 0.000000 4 C 2.903196 2.508627 1.504067 0.000000 5 C 2.594402 2.861635 2.519484 1.339653 0.000000 6 C 1.573890 2.519319 3.011720 2.517470 1.534820 7 C 2.550706 3.867479 4.324883 3.678648 2.504658 8 C 3.553706 4.890493 5.524355 4.865959 3.608733 9 C 4.798095 6.227611 6.795144 6.081807 4.824574 10 C 5.990001 7.384623 8.077076 7.370373 6.074453 11 H 6.339358 7.615608 8.243027 7.416451 6.085872 12 H 6.851647 8.293212 8.933002 8.199949 6.913611 13 H 5.938725 7.325846 8.204591 7.668802 6.419014 14 O 5.133898 6.588999 6.993070 6.260866 5.090881 15 H 3.806077 4.986878 5.769599 5.172766 3.935868 16 H 2.976996 4.294015 4.523856 3.851879 2.826273 17 H 2.165224 2.821631 3.523649 3.080290 2.135448 18 C 3.966887 4.355268 3.905975 2.484901 1.510134 19 H 4.751071 4.871678 4.104900 2.602970 2.160943 20 H 4.280615 4.957195 4.569170 3.213865 2.176460 21 H 4.344392 4.753782 4.540788 3.222578 2.163484 22 H 3.987346 3.490318 2.220253 1.090236 2.092643 23 H 2.959588 2.178818 1.101018 2.146732 3.160557 24 H 3.499699 2.167125 1.098802 2.139223 3.297495 25 H 2.161933 1.099092 2.156152 2.865270 3.089248 26 H 2.170288 1.098091 2.172419 3.451471 3.920865 27 C 1.543385 2.530418 3.039707 3.418798 3.267791 28 H 2.203333 2.868563 2.789714 2.932671 2.945931 29 H 2.178520 2.704986 3.287013 4.056409 4.167361 30 H 2.194834 3.490166 4.083282 4.253876 3.823875 31 C 1.538774 2.506982 3.896218 4.350008 3.903624 32 H 2.192131 3.478178 4.737810 4.969366 4.286631 33 H 2.179726 2.772736 4.202657 4.959375 4.738616 34 H 2.190226 2.731216 4.175916 4.581051 4.111651 6 7 8 9 10 6 C 0.000000 7 C 1.507098 0.000000 8 C 2.536698 1.341380 0.000000 9 C 3.901640 2.471610 1.489914 0.000000 10 C 5.091472 3.805505 2.556038 1.519554 0.000000 11 H 5.245051 4.103725 2.827922 2.163075 1.097728 12 H 5.996020 4.612782 3.476420 2.151484 1.091512 13 H 5.240832 4.102608 2.826503 2.163264 1.097717 14 O 4.352009 2.845558 2.378668 1.222546 2.396656 15 H 2.794844 2.117073 1.089559 2.217305 2.698646 16 H 2.229886 1.089667 2.074491 2.628042 4.127402 17 H 1.102617 2.112529 2.618904 4.103919 5.030451 18 C 2.589839 2.912582 3.701877 4.680673 5.825323 19 H 3.525564 3.969685 4.790132 5.707524 6.840253 20 H 2.918337 2.676770 3.395848 4.071136 5.284699 21 H 2.831094 3.105779 3.532152 4.558259 5.472151 22 H 3.501710 4.527243 5.686122 6.823786 8.112513 23 H 3.627922 4.723049 6.005267 7.141913 8.512577 24 H 3.908448 5.304457 6.444713 7.770771 8.999290 25 H 2.721077 4.168217 4.996290 6.433156 7.438528 26 H 3.481292 4.697964 5.683208 6.958015 8.095536 27 C 2.579319 2.946944 4.076849 4.974607 6.325641 28 H 2.784028 3.135937 4.413856 5.244015 6.694693 29 H 3.526289 4.006327 5.065702 5.937094 7.235391 30 H 2.917539 2.719547 3.652988 4.289322 5.624274 31 C 2.542345 3.129407 3.630791 4.807361 5.723830 32 H 2.791007 2.811940 3.024123 3.994160 4.835570 33 H 3.506944 4.099627 4.638279 5.702355 6.604521 34 H 2.801102 3.565218 3.855694 5.149635 5.874652 11 12 13 14 15 11 H 0.000000 12 H 1.788705 0.000000 13 H 1.763000 1.788855 0.000000 14 O 3.114927 2.529359 3.116936 0.000000 15 H 2.704924 3.764053 2.705051 3.318185 0.000000 16 H 4.561185 4.729042 4.562842 2.496146 3.058570 17 H 5.024435 6.037627 5.064398 4.815561 2.421068 18 C 5.645656 6.588355 6.379891 4.915185 4.047419 19 H 6.608358 7.560711 7.438950 5.854637 5.120982 20 H 5.184566 5.918629 5.968509 4.106870 3.977455 21 H 5.114507 6.304490 5.994408 5.027186 3.614359 22 H 8.085302 8.903368 8.503763 6.930936 6.012672 23 H 8.785342 9.287726 8.667616 7.167029 6.403072 24 H 9.091983 9.892684 9.102946 8.027470 6.578962 25 H 7.542441 8.422227 7.321732 6.971344 4.858917 26 H 8.414519 8.978640 7.940499 7.278723 5.779991 27 C 6.860107 7.008621 6.364583 4.948343 4.656455 28 H 7.169951 7.325471 6.899001 5.059172 5.105071 29 H 7.820066 7.900271 7.175774 5.893971 5.573648 30 H 6.287563 6.209623 5.655602 4.157354 4.358424 31 C 6.146039 6.614533 5.394168 5.340348 3.617380 32 H 5.375621 5.672127 4.450182 4.540218 3.087729 33 H 7.109090 7.436579 6.199199 6.137215 4.662947 34 H 6.137801 6.853821 5.469839 5.876320 3.529193 16 17 18 19 20 16 H 0.000000 17 H 3.084035 0.000000 18 C 3.139116 2.936172 0.000000 19 H 4.076622 3.860962 1.094567 0.000000 20 H 2.608904 3.443007 1.097267 1.773681 0.000000 21 H 3.609181 2.768201 1.099128 1.774414 1.756790 22 H 4.596292 4.007075 2.665553 2.314127 3.414318 23 H 4.685331 4.339616 4.486709 4.634266 4.966922 24 H 5.573083 4.215553 4.543751 4.559743 5.341871 25 H 4.812009 2.578524 4.449336 4.962038 5.199687 26 H 5.048803 3.775354 5.425941 5.918643 5.976572 27 C 2.799850 3.487236 4.526642 5.232423 4.554091 28 H 2.740398 3.828776 4.094845 4.643943 4.068554 29 H 3.869967 4.319055 5.513213 6.143643 5.603574 30 H 2.410825 3.799623 4.863031 5.678769 4.671886 31 C 3.744413 2.613880 5.128530 6.020665 5.395547 32 H 3.389663 2.901932 5.307339 6.296594 5.377244 33 H 4.560719 3.653850 6.063131 6.894079 6.331605 34 H 4.388229 2.420799 5.256121 6.132571 5.672334 21 22 23 24 25 21 H 0.000000 22 H 3.462430 0.000000 23 H 5.277042 2.654826 0.000000 24 H 5.087649 2.473829 1.747887 0.000000 25 H 4.612222 3.775632 3.061311 2.408197 0.000000 26 H 5.848042 4.352140 2.437507 2.570993 1.761734 27 C 5.158618 4.367171 2.858904 4.083632 3.475958 28 H 4.910748 3.711867 2.406667 3.856702 3.859955 29 H 6.154455 4.962649 2.898338 4.192566 3.715389 30 H 5.429977 5.184769 3.918745 5.145045 4.321025 31 C 5.261170 5.439925 4.314613 4.665657 2.711440 32 H 5.389106 6.045926 5.087195 5.599790 3.712279 33 H 6.276562 6.031845 4.447056 4.890228 3.100399 34 H 5.188454 5.640330 4.810876 4.766758 2.473720 26 27 28 29 30 26 H 0.000000 27 C 2.777193 0.000000 28 H 3.258469 1.094948 0.000000 29 H 2.499770 1.096828 1.772429 0.000000 30 H 3.734419 1.095181 1.768939 1.765940 0.000000 31 C 2.707137 2.508033 3.478708 2.806897 2.697905 32 H 3.736910 2.788401 3.762466 3.230714 2.528912 33 H 2.515877 2.724470 3.771620 2.576120 2.961638 34 H 3.010293 3.478283 4.349864 3.788815 3.742413 31 32 33 34 31 C 0.000000 32 H 1.095329 0.000000 33 H 1.096777 1.771192 0.000000 34 H 1.097391 1.773399 1.771140 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.320946 -1.125486 -0.040130 2 6 0 -2.782406 -0.926908 -0.497601 3 6 0 -3.451981 0.288235 0.152549 4 6 0 -2.557756 1.496830 0.109226 5 6 0 -1.246870 1.464847 -0.165050 6 6 0 -0.506807 0.153546 -0.462483 7 6 0 0.871145 0.165062 0.147813 8 6 0 2.023383 -0.020782 -0.513329 9 6 0 3.337050 0.002425 0.189227 10 6 0 4.566337 -0.221910 -0.675395 11 1 0 4.627712 0.543110 -1.460242 12 1 0 5.465940 -0.185850 -0.058295 13 1 0 4.506477 -1.193645 -1.182476 14 8 0 3.429436 0.191942 1.393455 15 1 0 2.027434 -0.190682 -1.589553 16 1 0 0.943571 0.338654 1.221123 17 1 0 -0.376084 0.098350 -1.555932 18 6 0 -0.436005 2.734883 -0.265116 19 1 0 -1.067821 3.618032 -0.127517 20 1 0 0.368410 2.773107 0.480168 21 1 0 0.050917 2.815935 -1.247164 22 1 0 -3.026917 2.462496 0.298940 23 1 0 -3.733667 0.064813 1.193210 24 1 0 -4.397493 0.511565 -0.360770 25 1 0 -2.793281 -0.798783 -1.589145 26 1 0 -3.356535 -1.837974 -0.282802 27 6 0 -1.269807 -1.355573 1.485151 28 1 0 -1.545107 -0.457261 2.047429 29 1 0 -1.963316 -2.156840 1.768079 30 1 0 -0.269361 -1.659615 1.810863 31 6 0 -0.742061 -2.361404 -0.750921 32 1 0 0.312413 -2.514300 -0.497047 33 1 0 -1.291621 -3.264451 -0.458671 34 1 0 -0.816817 -2.264800 -1.841493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1434222 0.3960104 0.3378489 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 911.2323749636 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.41D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513766/Gau-21352.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000056 0.000028 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) = -582.631914886 A.U. after 8 cycles NFock= 8 Conv=0.34D-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 -0.000008460 -0.000042504 0.000013570 2 6 0.000019531 0.000001838 0.000012729 3 6 -0.000010288 0.000017376 -0.000030302 4 6 -0.000028720 -0.000023725 0.000004911 5 6 0.000009027 0.000019314 -0.000000157 6 6 0.000008470 0.000048370 -0.000057870 7 6 0.000013826 -0.000018363 0.000030283 8 6 0.000011007 -0.000003724 -0.000014180 9 6 -0.000049568 0.000056564 0.000047387 10 6 0.000024534 -0.000043644 -0.000002235 11 1 -0.000001391 0.000011704 0.000006890 12 1 0.000009372 -0.000005275 -0.000005874 13 1 -0.000006690 0.000002753 0.000005939 14 8 0.000014359 -0.000011309 -0.000019537 15 1 -0.000008213 0.000006415 -0.000007265 16 1 -0.000010608 -0.000002475 -0.000019118 17 1 -0.000002324 -0.000008480 0.000010709 18 6 -0.000004364 -0.000003356 0.000017363 19 1 0.000004907 0.000002998 0.000003738 20 1 0.000002500 -0.000007878 -0.000009470 21 1 -0.000006028 0.000006169 -0.000003731 22 1 0.000012456 -0.000001320 0.000001957 23 1 0.000009163 -0.000007315 0.000001608 24 1 0.000000034 0.000005306 0.000016040 25 1 -0.000004588 0.000006083 0.000001367 26 1 -0.000004104 -0.000010005 0.000004103 27 6 0.000003249 0.000000065 -0.000005221 28 1 0.000002979 0.000006994 0.000003943 29 1 -0.000005987 -0.000006729 0.000003839 30 1 -0.000004111 -0.000001266 -0.000005575 31 6 0.000016610 0.000008170 0.000001916 32 1 -0.000000213 0.000001705 -0.000012585 33 1 -0.000005334 -0.000009023 0.000001191 34 1 -0.000001032 0.000004565 0.000003639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057870 RMS 0.000016583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039999 RMS 0.000008737 Search for a local minimum. Step number 10 out of a maximum of 194 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 4 5 6 7 8 9 10 DE= -6.51D-07 DEPred=-5.15D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.61D-02 DXMaxT set to 7.52D-01 ITU= 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00099 0.00233 0.00258 0.00458 0.00570 Eigenvalues --- 0.00591 0.00606 0.01070 0.01226 0.01551 Eigenvalues --- 0.01643 0.02627 0.02733 0.02799 0.03066 Eigenvalues --- 0.03403 0.03724 0.04125 0.04622 0.04794 Eigenvalues --- 0.05229 0.05265 0.05355 0.05445 0.05481 Eigenvalues --- 0.05523 0.05684 0.06321 0.06714 0.06944 Eigenvalues --- 0.06998 0.07139 0.07233 0.08322 0.08417 Eigenvalues --- 0.09300 0.10703 0.12625 0.14308 0.14555 Eigenvalues --- 0.15000 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16013 0.16029 Eigenvalues --- 0.16089 0.16185 0.16267 0.16586 0.18313 Eigenvalues --- 0.19277 0.20172 0.22320 0.22556 0.23177 Eigenvalues --- 0.24958 0.25508 0.26874 0.28097 0.28149 Eigenvalues --- 0.28210 0.28715 0.30028 0.30530 0.31170 Eigenvalues --- 0.31224 0.31449 0.31952 0.31980 0.32014 Eigenvalues --- 0.32037 0.32101 0.32114 0.32173 0.32192 Eigenvalues --- 0.32192 0.32211 0.32226 0.32234 0.32257 Eigenvalues --- 0.32293 0.32370 0.32675 0.33216 0.33442 Eigenvalues --- 0.33603 0.35852 0.41336 0.53959 0.57745 Eigenvalues --- 0.96910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-9.95359217D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28125 -0.16299 -0.19797 0.02250 0.04883 RFO-DIIS coefs: -0.00338 0.02004 -0.00827 Iteration 1 RMS(Cart)= 0.00041597 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91813 0.00001 0.00013 -0.00007 0.00006 2.91819 R2 2.97422 0.00004 0.00025 -0.00007 0.00018 2.97440 R3 2.91657 -0.00000 0.00005 -0.00005 0.00000 2.91658 R4 2.90786 -0.00001 -0.00002 -0.00001 -0.00003 2.90783 R5 2.89541 -0.00001 -0.00006 0.00001 -0.00005 2.89536 R6 2.07698 0.00001 -0.00001 0.00003 0.00002 2.07700 R7 2.07509 0.00001 0.00004 -0.00001 0.00003 2.07512 R8 2.84227 -0.00002 -0.00009 0.00002 -0.00007 2.84221 R9 2.08062 0.00001 0.00004 -0.00000 0.00003 2.08066 R10 2.07643 0.00002 0.00003 0.00002 0.00006 2.07649 R11 2.53158 0.00001 -0.00001 0.00002 0.00001 2.53158 R12 2.06025 0.00001 0.00004 -0.00000 0.00004 2.06029 R13 2.90039 0.00001 0.00011 -0.00007 0.00004 2.90043 R14 2.85374 -0.00001 -0.00004 0.00001 -0.00003 2.85371 R15 2.84800 -0.00002 -0.00007 -0.00003 -0.00010 2.84790 R16 2.08364 -0.00000 -0.00007 0.00005 -0.00002 2.08363 R17 2.53484 0.00000 0.00001 0.00001 0.00002 2.53486 R18 2.05917 0.00000 0.00002 -0.00002 0.00000 2.05917 R19 2.81553 -0.00003 -0.00003 -0.00008 -0.00011 2.81542 R20 2.05897 0.00001 0.00008 -0.00005 0.00003 2.05900 R21 2.87154 -0.00004 -0.00018 0.00004 -0.00013 2.87141 R22 2.31028 0.00002 0.00015 -0.00007 0.00008 2.31035 R23 2.07440 0.00001 0.00002 0.00002 0.00004 2.07444 R24 2.06266 0.00001 -0.00002 0.00002 0.00001 2.06267 R25 2.07439 0.00001 -0.00002 0.00004 0.00002 2.07440 R26 2.06843 0.00001 0.00000 0.00001 0.00001 2.06844 R27 2.07353 0.00001 0.00004 -0.00000 0.00004 2.07357 R28 2.07705 0.00001 0.00002 0.00000 0.00002 2.07707 R29 2.06915 0.00000 -0.00001 0.00002 0.00000 2.06915 R30 2.07270 0.00001 0.00003 -0.00000 0.00003 2.07273 R31 2.06959 0.00001 -0.00002 0.00003 0.00001 2.06960 R32 2.06987 0.00001 0.00001 0.00002 0.00003 2.06990 R33 2.07261 0.00001 0.00002 0.00001 0.00003 2.07264 R34 2.07377 0.00001 -0.00001 0.00002 0.00001 2.07378 A1 1.88132 -0.00000 -0.00006 0.00003 -0.00003 1.88129 A2 1.92123 -0.00000 -0.00003 0.00007 0.00004 1.92127 A3 1.89915 0.00000 0.00002 0.00001 0.00003 1.89917 A4 1.94896 0.00000 0.00005 -0.00001 0.00004 1.94900 A5 1.91151 -0.00001 -0.00007 -0.00004 -0.00011 1.91139 A6 1.90107 0.00000 0.00009 -0.00006 0.00003 1.90110 A7 1.97128 -0.00000 -0.00001 0.00001 0.00000 1.97129 A8 1.89502 0.00000 -0.00004 -0.00000 -0.00004 1.89498 A9 1.90729 0.00000 -0.00012 0.00011 -0.00000 1.90729 A10 1.90143 -0.00000 0.00006 -0.00004 0.00002 1.90144 A11 1.92465 0.00000 0.00004 -0.00003 0.00001 1.92466 A12 1.86065 -0.00000 0.00008 -0.00007 0.00001 1.86066 A13 1.94469 0.00000 0.00005 0.00002 0.00007 1.94476 A14 1.93044 0.00000 0.00003 0.00001 0.00004 1.93048 A15 1.91665 -0.00000 0.00000 -0.00002 -0.00001 1.91664 A16 1.92026 -0.00000 -0.00000 -0.00003 -0.00004 1.92022 A17 1.91221 -0.00000 -0.00000 -0.00003 -0.00003 1.91218 A18 1.83656 -0.00000 -0.00009 0.00005 -0.00004 1.83652 A19 2.17546 0.00001 0.00010 -0.00002 0.00008 2.17554 A20 2.03855 -0.00001 -0.00002 -0.00002 -0.00004 2.03851 A21 2.06901 -0.00001 -0.00008 0.00004 -0.00004 2.06897 A22 2.13164 -0.00001 -0.00005 -0.00001 -0.00006 2.13158 A23 2.11637 0.00000 0.00005 -0.00002 0.00002 2.11639 A24 2.03396 0.00001 0.00001 0.00002 0.00004 2.03400 A25 1.97456 -0.00001 -0.00010 0.00002 -0.00008 1.97448 A26 1.95034 -0.00000 -0.00000 0.00001 0.00000 1.95034 A27 1.86164 -0.00000 -0.00012 0.00002 -0.00010 1.86154 A28 1.93463 0.00001 0.00006 0.00005 0.00011 1.93474 A29 1.86723 -0.00000 0.00010 -0.00011 -0.00001 1.86723 A30 1.86875 0.00000 0.00008 -0.00001 0.00007 1.86882 A31 2.19535 -0.00001 -0.00010 0.00004 -0.00005 2.19530 A32 2.04976 0.00002 0.00027 -0.00008 0.00018 2.04994 A33 2.03808 -0.00002 -0.00017 0.00004 -0.00013 2.03795 A34 2.12094 -0.00003 0.00004 -0.00013 -0.00009 2.12085 A35 2.10790 0.00002 -0.00001 0.00010 0.00009 2.10799 A36 2.05434 0.00000 -0.00003 0.00003 -0.00000 2.05434 A37 2.02938 0.00004 0.00043 -0.00017 0.00026 2.02963 A38 2.13355 -0.00001 -0.00014 0.00008 -0.00006 2.13349 A39 2.12025 -0.00003 -0.00029 0.00009 -0.00019 2.12006 A40 1.92747 0.00000 -0.00010 0.00013 0.00003 1.92750 A41 1.91790 -0.00001 -0.00029 0.00015 -0.00014 1.91776 A42 1.92775 0.00000 -0.00010 0.00011 0.00001 1.92776 A43 1.91252 0.00001 0.00024 -0.00018 0.00007 1.91259 A44 1.86471 -0.00000 -0.00009 0.00003 -0.00006 1.86465 A45 1.91278 0.00001 0.00035 -0.00025 0.00010 1.91288 A46 1.93938 0.00000 -0.00003 0.00005 0.00003 1.93941 A47 1.95836 -0.00001 -0.00011 0.00003 -0.00008 1.95828 A48 1.93809 0.00000 0.00007 -0.00004 0.00002 1.93812 A49 1.88565 0.00000 0.00011 -0.00010 0.00001 1.88567 A50 1.88445 0.00000 0.00013 -0.00009 0.00004 1.88449 A51 1.85410 0.00000 -0.00017 0.00014 -0.00002 1.85407 A52 1.95720 -0.00001 -0.00016 0.00009 -0.00008 1.95712 A53 1.92078 -0.00000 -0.00009 0.00006 -0.00003 1.92075 A54 1.94504 0.00000 -0.00006 0.00005 -0.00000 1.94504 A55 1.88378 0.00001 0.00008 -0.00003 0.00005 1.88383 A56 1.88044 0.00001 0.00017 -0.00010 0.00007 1.88051 A57 1.87346 0.00000 0.00009 -0.00008 0.00001 1.87347 A58 1.94681 -0.00000 -0.00003 0.00001 -0.00001 1.94680 A59 1.92808 0.00000 -0.00007 0.00009 0.00002 1.92810 A60 1.94198 -0.00000 -0.00009 0.00006 -0.00003 1.94195 A61 1.88145 -0.00000 0.00008 -0.00007 0.00001 1.88146 A62 1.88410 0.00000 0.00006 -0.00005 0.00001 1.88411 A63 1.87880 0.00000 0.00005 -0.00004 0.00001 1.87881 D1 -1.06646 -0.00000 -0.00007 0.00008 0.00001 -1.06645 D2 1.04440 -0.00000 -0.00003 0.00004 0.00001 1.04441 D3 3.06746 -0.00000 -0.00002 0.00002 -0.00000 3.06746 D4 1.06311 0.00000 -0.00007 0.00013 0.00007 1.06317 D5 -3.10921 0.00000 -0.00003 0.00010 0.00006 -3.10915 D6 -1.08616 0.00000 -0.00002 0.00008 0.00005 -1.08611 D7 -3.13800 0.00001 0.00004 0.00011 0.00015 -3.13785 D8 -1.02713 0.00000 0.00008 0.00007 0.00014 -1.02699 D9 0.99592 0.00000 0.00008 0.00005 0.00013 0.99606 D10 0.76960 -0.00000 0.00020 0.00005 0.00025 0.76985 D11 2.96780 0.00000 0.00019 0.00015 0.00034 2.96814 D12 -1.27859 0.00000 0.00021 0.00015 0.00036 -1.27823 D13 -1.34272 -0.00000 0.00024 -0.00006 0.00019 -1.34254 D14 0.85547 0.00000 0.00024 0.00004 0.00028 0.85575 D15 2.89227 0.00000 0.00025 0.00005 0.00030 2.89257 D16 2.83321 -0.00000 0.00014 0.00006 0.00020 2.83341 D17 -1.25177 0.00000 0.00014 0.00015 0.00029 -1.25148 D18 0.78502 0.00000 0.00015 0.00016 0.00032 0.78534 D19 -1.19326 0.00000 0.00003 -0.00011 -0.00008 -1.19334 D20 0.90388 0.00000 -0.00004 -0.00005 -0.00009 0.90378 D21 2.98019 0.00000 -0.00003 -0.00008 -0.00011 2.98008 D22 0.89569 0.00000 -0.00004 -0.00002 -0.00006 0.89563 D23 2.99283 0.00000 -0.00011 0.00004 -0.00007 2.99275 D24 -1.21405 0.00000 -0.00010 0.00001 -0.00009 -1.21414 D25 3.00902 -0.00000 -0.00003 -0.00012 -0.00016 3.00886 D26 -1.17703 -0.00000 -0.00010 -0.00007 -0.00017 -1.17720 D27 0.89928 -0.00000 -0.00009 -0.00010 -0.00019 0.89909 D28 3.09080 -0.00000 -0.00016 -0.00009 -0.00025 3.09055 D29 -1.10009 -0.00000 -0.00012 -0.00011 -0.00023 -1.10033 D30 0.98570 -0.00000 -0.00016 -0.00007 -0.00023 0.98548 D31 1.03832 -0.00000 -0.00006 -0.00011 -0.00017 1.03815 D32 3.13061 0.00000 -0.00002 -0.00013 -0.00015 3.13046 D33 -1.06678 0.00000 -0.00006 -0.00009 -0.00015 -1.06692 D34 -1.09776 -0.00000 -0.00013 -0.00003 -0.00017 -1.09793 D35 0.99453 0.00000 -0.00009 -0.00006 -0.00015 0.99438 D36 3.08033 0.00000 -0.00013 -0.00001 -0.00014 3.08018 D37 0.80656 0.00000 -0.00017 -0.00009 -0.00026 0.80629 D38 -1.33522 -0.00000 -0.00023 -0.00007 -0.00030 -1.33552 D39 2.92852 -0.00000 -0.00014 -0.00013 -0.00027 2.92826 D40 -1.30066 0.00000 -0.00016 -0.00007 -0.00023 -1.30089 D41 2.84074 0.00000 -0.00021 -0.00005 -0.00026 2.84048 D42 0.82130 0.00000 -0.00012 -0.00011 -0.00023 0.82107 D43 2.94616 0.00000 -0.00031 0.00005 -0.00026 2.94590 D44 0.80438 0.00000 -0.00036 0.00007 -0.00029 0.80409 D45 -1.21506 -0.00000 -0.00027 0.00001 -0.00026 -1.21532 D46 -0.25514 0.00000 0.00033 -0.00003 0.00030 -0.25485 D47 2.86650 0.00000 0.00036 -0.00000 0.00036 2.86686 D48 1.89246 0.00000 0.00040 -0.00003 0.00037 1.89284 D49 -1.26908 0.00000 0.00043 0.00001 0.00044 -1.26865 D50 -2.37969 0.00000 0.00029 -0.00000 0.00029 -2.37940 D51 0.74195 0.00000 0.00032 0.00003 0.00035 0.74230 D52 -0.00638 -0.00000 -0.00020 0.00015 -0.00005 -0.00643 D53 3.08041 -0.00000 0.00005 -0.00002 0.00004 3.08044 D54 -3.12771 -0.00000 -0.00023 0.00012 -0.00011 -3.12782 D55 -0.04092 -0.00000 0.00002 -0.00005 -0.00002 -0.04094 D56 -0.26912 0.00000 -0.00010 -0.00014 -0.00024 -0.26936 D57 -2.47568 0.00000 -0.00006 -0.00022 -0.00028 -2.47596 D58 1.77580 -0.00001 -0.00024 -0.00018 -0.00041 1.77538 D59 2.92484 0.00000 -0.00034 0.00002 -0.00032 2.92451 D60 0.71827 0.00000 -0.00030 -0.00005 -0.00036 0.71791 D61 -1.31343 -0.00001 -0.00048 -0.00001 -0.00050 -1.31393 D62 -0.03967 -0.00000 -0.00047 -0.00002 -0.00049 -0.04016 D63 2.07358 -0.00000 -0.00043 -0.00008 -0.00051 2.07307 D64 -2.13752 -0.00000 -0.00067 0.00009 -0.00058 -2.13810 D65 3.05006 0.00000 -0.00023 -0.00018 -0.00041 3.04964 D66 -1.11988 -0.00000 -0.00019 -0.00024 -0.00043 -1.12032 D67 0.95220 -0.00000 -0.00043 -0.00007 -0.00050 0.95170 D68 1.90530 0.00000 0.00038 0.00007 0.00044 1.90574 D69 -1.23552 0.00000 0.00044 0.00018 0.00062 -1.23490 D70 -2.15795 -0.00000 0.00029 0.00015 0.00043 -2.15752 D71 0.98441 0.00000 0.00035 0.00026 0.00061 0.98502 D72 -0.12718 0.00000 0.00048 0.00004 0.00052 -0.12666 D73 3.01518 0.00001 0.00055 0.00016 0.00070 3.01588 D74 -3.13546 -0.00000 -0.00002 0.00004 0.00002 -3.13544 D75 0.01046 -0.00000 0.00006 -0.00010 -0.00003 0.01042 D76 0.00537 -0.00000 -0.00008 -0.00008 -0.00016 0.00521 D77 -3.13190 -0.00001 0.00000 -0.00021 -0.00021 -3.13211 D78 3.14134 -0.00001 -0.00006 -0.00016 -0.00022 3.14112 D79 -0.00140 -0.00000 -0.00004 -0.00012 -0.00016 -0.00156 D80 -0.00445 -0.00000 -0.00014 -0.00003 -0.00017 -0.00462 D81 3.13600 -0.00000 -0.00012 0.00001 -0.00011 3.13589 D82 1.03142 0.00000 -0.00022 0.00009 -0.00013 1.03129 D83 -3.13985 0.00000 -0.00017 0.00005 -0.00012 -3.13997 D84 -1.02744 0.00000 0.00001 -0.00009 -0.00007 -1.02752 D85 -2.10904 -0.00000 -0.00024 0.00005 -0.00019 -2.10923 D86 0.00288 -0.00000 -0.00019 0.00001 -0.00018 0.00270 D87 2.11528 0.00000 -0.00001 -0.00013 -0.00014 2.11515 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001895 0.001800 NO RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-4.878615D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031378 -0.014985 0.047131 2 6 0 0.055313 -0.051141 1.588511 3 6 0 1.497541 -0.063063 2.105571 4 6 0 2.341709 0.964308 1.402720 5 6 0 1.993421 1.591561 0.271381 6 6 0 0.664520 1.309090 -0.442742 7 6 0 0.845678 1.324125 -1.938783 8 6 0 0.172511 2.098736 -2.802583 9 6 0 0.423787 2.029941 -4.269481 10 6 0 -0.406012 2.959797 -5.138752 11 1 0 -0.238205 4.005591 -4.850296 12 1 0 -0.139863 2.822576 -6.188392 13 1 0 -1.476574 2.759877 -5.001147 14 8 0 1.250600 1.271207 -4.754682 15 1 0 -0.577744 2.805707 -2.449763 16 1 0 1.587361 0.647138 -2.361830 17 1 0 -0.018739 2.137061 -0.191015 18 6 0 2.865952 2.668501 -0.328079 19 1 0 3.742002 2.860975 0.299283 20 1 0 3.218964 2.404547 -1.332943 21 1 0 2.311607 3.611560 -0.435073 22 1 0 3.294087 1.219630 1.867958 23 1 0 1.943575 -1.062672 1.986765 24 1 0 1.507090 0.130491 3.187178 25 1 0 -0.460034 0.833202 1.988988 26 1 0 -0.490034 -0.928096 1.961858 27 6 0 0.642586 -1.267973 -0.551060 28 1 0 1.727353 -1.263765 -0.402143 29 1 0 0.240382 -2.172777 -0.079233 30 1 0 0.453647 -1.349202 -1.626764 31 6 0 -1.513469 -0.000051 -0.366344 32 1 0 -1.627126 0.077623 -1.453005 33 1 0 -2.011456 -0.921944 -0.042192 34 1 0 -2.045672 0.843905 0.090581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544239 0.000000 3 C 2.564581 1.532160 0.000000 4 C 2.903132 2.508638 1.504031 0.000000 5 C 2.594433 2.861741 2.519509 1.339656 0.000000 6 C 1.573983 2.519394 3.011748 2.517453 1.534841 7 C 2.550745 3.867536 4.325045 3.678753 2.504728 8 C 3.553907 4.890543 5.524405 4.865894 3.608628 9 C 4.798129 6.227580 6.795212 6.081765 4.824454 10 C 5.990247 7.384757 8.077215 7.370401 6.074445 11 H 6.339763 7.615869 8.243230 7.416574 6.085990 12 H 6.851662 8.293164 8.932963 8.199777 6.913390 13 H 5.939155 7.326124 8.204864 7.668955 6.419141 14 O 5.133729 6.588886 6.993163 6.260855 5.090748 15 H 3.806481 4.986983 5.769551 5.172580 3.935691 16 H 2.976880 4.294177 4.524392 3.852463 2.826768 17 H 2.165219 2.821422 3.523344 3.080107 2.135455 18 C 3.966913 4.355395 3.905975 2.484908 1.510121 19 H 4.751118 4.871776 4.104908 2.603025 2.160955 20 H 4.280591 4.957215 4.569001 3.213677 2.176410 21 H 4.344413 4.754065 4.540972 3.222783 2.163497 22 H 3.987279 3.490359 2.220210 1.090256 2.092635 23 H 2.959775 2.178838 1.101036 2.146688 3.160693 24 H 3.499706 2.167115 1.098831 2.139189 3.297441 25 H 2.161937 1.099102 2.156150 2.865425 3.089453 26 H 2.170326 1.098108 2.172416 3.451463 3.920960 27 C 1.543386 2.530481 3.039810 3.418677 3.267735 28 H 2.203279 2.868603 2.789826 2.932452 2.945728 29 H 2.178507 2.704988 3.287052 4.056238 4.167291 30 H 2.194838 3.490219 4.083405 4.253808 3.823865 31 C 1.538759 2.507020 3.896219 4.349940 3.903613 32 H 2.192122 3.478218 4.737806 4.969209 4.286476 33 H 2.179740 2.772909 4.202812 4.959412 4.738678 34 H 2.190197 2.731124 4.175780 4.580974 4.111684 6 7 8 9 10 6 C 0.000000 7 C 1.507045 0.000000 8 C 2.536625 1.341390 0.000000 9 C 3.901476 2.471502 1.489854 0.000000 10 C 5.091501 3.805516 2.556130 1.519483 0.000000 11 H 5.245242 4.103897 2.828058 2.163047 1.097748 12 H 5.995846 4.612572 3.476381 2.151323 1.091517 13 H 5.241004 4.102720 2.826707 2.163218 1.097728 14 O 4.351753 2.845356 2.378608 1.222586 2.396499 15 H 2.794855 2.117148 1.089574 2.217262 2.698870 16 H 2.229959 1.089667 2.074416 2.627772 4.127133 17 H 1.102607 2.112527 2.618841 4.103802 5.030604 18 C 2.589875 2.912598 3.701679 4.680447 5.825219 19 H 3.525598 3.969829 4.789973 5.707431 6.840176 20 H 2.918505 2.677096 3.396209 4.071437 5.285162 21 H 2.830958 3.105230 3.531214 4.557200 5.471275 22 H 3.501708 4.527351 5.686037 6.823737 8.112515 23 H 3.628187 4.723569 6.005749 7.142453 8.513155 24 H 3.908368 5.304499 6.444558 7.770665 8.999225 25 H 2.721102 4.168126 4.996082 6.432866 7.438414 26 H 3.481393 4.698045 5.683359 6.958063 8.095766 27 C 2.579432 2.947201 4.077384 4.975014 6.326177 28 H 2.784035 3.136207 4.414302 5.244435 6.695162 29 H 3.526391 4.006575 5.066268 5.937564 7.236013 30 H 2.917686 2.719875 3.653747 4.289925 5.624993 31 C 2.542307 3.129150 3.630798 4.807110 5.723900 32 H 2.790840 2.811496 3.024062 3.993787 4.835574 33 H 3.506965 4.099403 4.638317 5.702106 6.604566 34 H 2.801066 3.564945 3.855559 5.149277 5.874641 11 12 13 14 15 11 H 0.000000 12 H 1.788770 0.000000 13 H 1.762985 1.788932 0.000000 14 O 3.114890 2.528964 3.116787 0.000000 15 H 2.705100 3.764222 2.705468 3.318159 0.000000 16 H 4.561180 4.728468 4.562604 2.495719 3.058567 17 H 5.024785 6.037643 5.064637 4.815390 2.421057 18 C 5.645711 6.588015 6.379926 4.914938 4.047149 19 H 6.608355 7.560442 7.438972 5.854657 5.120597 20 H 5.185280 5.918771 5.969091 4.106971 3.977839 21 H 5.113805 6.303402 5.993723 5.026133 3.613409 22 H 8.085395 8.903158 8.503891 6.930935 6.012439 23 H 8.785947 9.288114 8.668346 7.167588 6.403451 24 H 9.091944 9.892477 9.102999 8.027463 6.578634 25 H 7.542484 8.421975 7.321709 6.971026 4.858718 26 H 8.414875 8.978682 7.940897 7.278643 5.780258 27 C 6.860736 7.008875 6.365351 4.948490 4.657161 28 H 7.170467 7.325664 6.899687 5.059444 5.105568 29 H 7.820763 7.900631 7.176647 5.894184 5.574411 30 H 6.288372 6.210027 5.656566 4.157589 4.359399 31 C 6.146323 6.614398 5.394438 5.339821 3.617803 32 H 5.375837 5.671914 4.450445 4.539496 3.088232 33 H 7.109352 7.436402 6.199447 6.136651 4.663402 34 H 6.138034 6.853667 5.469965 5.875762 3.529423 16 17 18 19 20 16 H 0.000000 17 H 3.084131 0.000000 18 C 3.139562 2.936436 0.000000 19 H 4.077386 3.861038 1.094574 0.000000 20 H 2.609449 3.443583 1.097288 1.773713 0.000000 21 H 3.608978 2.768434 1.099139 1.774453 1.756800 22 H 4.596930 4.006977 2.665540 2.314170 3.414007 23 H 4.686215 4.339550 4.486751 4.634322 4.966758 24 H 5.573586 4.215053 4.543680 4.559639 5.341661 25 H 4.812074 2.578217 4.449641 4.962264 5.199940 26 H 5.048881 3.775204 5.426045 5.918728 5.976528 27 C 2.799845 3.487296 4.526467 5.232367 4.553731 28 H 2.740715 3.828711 4.094461 4.643736 4.067900 29 H 3.869951 4.319067 5.513032 6.143556 5.603181 30 H 2.410601 3.799809 4.862894 5.678778 4.671610 31 C 3.743790 2.613849 5.128544 6.020673 5.395584 32 H 3.388693 2.901864 5.307152 6.296435 5.377135 33 H 4.560068 3.653845 6.063179 6.894154 6.331578 34 H 4.387706 2.420745 5.256280 6.132642 5.672602 21 22 23 24 25 21 H 0.000000 22 H 3.462737 0.000000 23 H 5.277233 2.654599 0.000000 24 H 5.087808 2.473847 1.747899 0.000000 25 H 4.612736 3.775896 3.061320 2.408120 0.000000 26 H 5.848329 4.352139 2.437454 2.571094 1.761763 27 C 5.158384 4.366952 2.859244 4.083809 3.475996 28 H 4.910319 3.711504 2.407088 3.856902 3.859979 29 H 6.154279 4.962367 2.898542 4.192736 3.715377 30 H 5.429669 5.184600 3.919130 5.145219 4.321037 31 C 5.261147 5.439883 4.314794 4.665656 2.711388 32 H 5.388740 6.045768 5.087455 5.599769 3.712185 33 H 6.276615 6.031898 4.447330 4.890462 3.100506 34 H 5.188652 5.640325 4.810888 4.766550 2.473522 26 27 28 29 30 26 H 0.000000 27 C 2.777246 0.000000 28 H 3.258524 1.094949 0.000000 29 H 2.499757 1.096841 1.772472 0.000000 30 H 3.734444 1.095188 1.768990 1.765960 0.000000 31 C 2.707252 2.508051 3.478676 2.806986 2.697854 32 H 3.737076 2.788499 3.762468 3.230966 2.528960 33 H 2.516144 2.724449 3.771618 2.576186 2.961445 34 H 3.010262 3.478285 4.349802 3.788833 3.742405 31 32 33 34 31 C 0.000000 32 H 1.095346 0.000000 33 H 1.096792 1.771225 0.000000 34 H 1.097398 1.773423 1.771165 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321040 -1.125488 -0.040005 2 6 0 -2.782413 -0.926893 -0.497852 3 6 0 -3.452068 0.288355 0.151954 4 6 0 -2.557726 1.496834 0.109045 5 6 0 -1.246774 1.464871 -0.164933 6 6 0 -0.506725 0.153540 -0.462381 7 6 0 0.871213 0.164879 0.147819 8 6 0 2.023397 -0.020607 -0.513537 9 6 0 3.337022 0.002369 0.188977 10 6 0 4.566457 -0.221747 -0.675368 11 1 0 4.627970 0.543386 -1.460121 12 1 0 5.465839 -0.185688 -0.057936 13 1 0 4.506766 -1.193402 -1.182645 14 8 0 3.429356 0.191524 1.393307 15 1 0 2.027436 -0.190072 -1.589843 16 1 0 0.943879 0.337821 1.221218 17 1 0 -0.376147 0.098281 -1.555833 18 6 0 -0.435821 2.734872 -0.264522 19 1 0 -1.067684 3.618065 -0.127369 20 1 0 0.368095 2.773036 0.481336 21 1 0 0.051822 2.815856 -1.246231 22 1 0 -3.026861 2.462509 0.298891 23 1 0 -3.734302 0.065036 1.192508 24 1 0 -4.397337 0.511821 -0.361814 25 1 0 -2.792983 -0.798924 -1.589428 26 1 0 -3.356643 -1.837919 -0.283065 27 6 0 -1.270212 -1.355458 1.485305 28 1 0 -1.545534 -0.457028 2.047386 29 1 0 -1.963885 -2.156634 1.768138 30 1 0 -0.269859 -1.659610 1.811223 31 6 0 -0.741958 -2.361397 -0.750619 32 1 0 0.312535 -2.514123 -0.496647 33 1 0 -1.291427 -3.264505 -0.458329 34 1 0 -0.816649 -2.264879 -1.841209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1434778 0.3960055 0.3378451 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 911.2320424958 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.41D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513766/Gau-21352.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000023 0.000017 0.000011 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) = -582.631914941 A.U. after 7 cycles NFock= 7 Conv=0.51D-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 -0.000000318 -0.000011175 0.000006345 2 6 0.000001821 0.000000940 -0.000008179 3 6 0.000000348 -0.000002105 -0.000003533 4 6 -0.000002549 -0.000001217 0.000000280 5 6 -0.000000987 0.000004724 0.000000725 6 6 0.000006191 0.000007802 -0.000012558 7 6 -0.000004363 -0.000009929 0.000009618 8 6 -0.000002370 0.000010065 0.000000621 9 6 0.000006313 -0.000003496 0.000000589 10 6 0.000004859 -0.000009729 0.000010884 11 1 -0.000000871 0.000002145 -0.000001840 12 1 -0.000002545 0.000002765 -0.000002983 13 1 -0.000002288 0.000001099 -0.000002442 14 8 -0.000003563 0.000005833 0.000001738 15 1 0.000001762 0.000000320 -0.000003614 16 1 -0.000000188 0.000001932 -0.000003547 17 1 -0.000002361 -0.000000507 0.000003361 18 6 -0.000003006 -0.000001276 -0.000001640 19 1 0.000000825 0.000001592 0.000000429 20 1 0.000001839 -0.000001303 0.000000196 21 1 -0.000000032 -0.000000580 0.000001236 22 1 0.000000224 -0.000000705 0.000000765 23 1 0.000002080 -0.000000298 0.000000102 24 1 -0.000000315 0.000000974 0.000000813 25 1 -0.000001445 -0.000000319 0.000000427 26 1 0.000000154 -0.000000139 0.000000798 27 6 -0.000001905 0.000008481 0.000004375 28 1 0.000002162 -0.000000949 -0.000000392 29 1 0.000000554 -0.000001266 -0.000001220 30 1 0.000000782 -0.000001609 -0.000001299 31 6 0.000004429 -0.000000381 0.000001529 32 1 -0.000000982 -0.000000877 -0.000000222 33 1 -0.000002448 -0.000000678 -0.000000803 34 1 -0.000001806 -0.000000134 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012558 RMS 0.000003796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008146 RMS 0.000001932 Search for a local minimum. Step number 11 out of a maximum of 194 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 4 5 6 7 8 9 10 11 DE= -5.52D-08 DEPred=-4.88D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.74D-03 DXMaxT set to 7.52D-01 ITU= 0 0 1 1 1 1 0 1 1 1 0 Eigenvalues --- 0.00098 0.00235 0.00259 0.00407 0.00558 Eigenvalues --- 0.00579 0.00607 0.01063 0.01221 0.01578 Eigenvalues --- 0.01651 0.02566 0.02735 0.02795 0.03068 Eigenvalues --- 0.03443 0.03728 0.04127 0.04623 0.04804 Eigenvalues --- 0.05229 0.05264 0.05353 0.05459 0.05482 Eigenvalues --- 0.05523 0.05684 0.06358 0.06703 0.06945 Eigenvalues --- 0.06973 0.07147 0.07263 0.08316 0.08410 Eigenvalues --- 0.09283 0.10668 0.12611 0.14257 0.14787 Eigenvalues --- 0.15206 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16018 0.16028 Eigenvalues --- 0.16057 0.16179 0.16238 0.16910 0.18370 Eigenvalues --- 0.19306 0.20521 0.22017 0.22496 0.23196 Eigenvalues --- 0.24958 0.25578 0.26753 0.27916 0.28176 Eigenvalues --- 0.28286 0.28690 0.30071 0.30538 0.31167 Eigenvalues --- 0.31219 0.31482 0.31952 0.31979 0.32021 Eigenvalues --- 0.32040 0.32101 0.32115 0.32164 0.32188 Eigenvalues --- 0.32193 0.32209 0.32225 0.32241 0.32254 Eigenvalues --- 0.32300 0.32366 0.32702 0.32960 0.33363 Eigenvalues --- 0.33686 0.34426 0.40882 0.53933 0.57825 Eigenvalues --- 0.97390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.22035384D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06507 0.13109 -0.29210 0.05176 0.07044 RFO-DIIS coefs: -0.00310 -0.01220 -0.01242 0.00146 Iteration 1 RMS(Cart)= 0.00017784 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91819 -0.00001 0.00002 -0.00004 -0.00001 2.91817 R2 2.97440 0.00001 0.00006 -0.00002 0.00004 2.97444 R3 2.91658 -0.00000 0.00001 -0.00002 -0.00002 2.91656 R4 2.90783 0.00000 0.00002 -0.00002 -0.00000 2.90783 R5 2.89536 -0.00000 -0.00002 0.00001 -0.00001 2.89536 R6 2.07700 0.00000 0.00002 -0.00002 0.00000 2.07701 R7 2.07512 0.00000 0.00003 -0.00003 0.00000 2.07513 R8 2.84221 -0.00000 -0.00003 0.00002 -0.00001 2.84219 R9 2.08066 0.00000 0.00003 -0.00003 0.00000 2.08066 R10 2.07649 0.00000 0.00004 -0.00003 0.00001 2.07650 R11 2.53158 -0.00000 0.00001 -0.00000 0.00000 2.53158 R12 2.06029 0.00000 0.00003 -0.00002 0.00000 2.06029 R13 2.90043 -0.00000 0.00000 0.00000 0.00000 2.90043 R14 2.85371 -0.00000 -0.00001 0.00000 -0.00001 2.85371 R15 2.84790 -0.00001 -0.00005 0.00002 -0.00003 2.84787 R16 2.08363 0.00000 0.00000 -0.00000 0.00000 2.08363 R17 2.53486 0.00000 0.00001 -0.00001 0.00000 2.53486 R18 2.05917 0.00000 0.00002 -0.00002 -0.00000 2.05917 R19 2.81542 -0.00000 -0.00006 0.00005 -0.00001 2.81540 R20 2.05900 -0.00000 0.00002 -0.00003 -0.00001 2.05899 R21 2.87141 -0.00000 -0.00003 0.00000 -0.00003 2.87138 R22 2.31035 -0.00001 0.00003 -0.00003 0.00000 2.31036 R23 2.07444 0.00000 0.00004 -0.00003 0.00001 2.07445 R24 2.06267 0.00000 0.00000 0.00000 0.00001 2.06267 R25 2.07440 0.00000 0.00003 -0.00002 0.00000 2.07441 R26 2.06844 0.00000 0.00002 -0.00001 0.00000 2.06845 R27 2.07357 0.00000 0.00004 -0.00003 0.00001 2.07358 R28 2.07707 -0.00000 0.00002 -0.00002 -0.00000 2.07707 R29 2.06915 0.00000 0.00002 -0.00002 0.00000 2.06916 R30 2.07273 0.00000 0.00002 -0.00002 0.00000 2.07273 R31 2.06960 0.00000 0.00002 -0.00002 0.00000 2.06961 R32 2.06990 0.00000 0.00002 -0.00002 0.00000 2.06991 R33 2.07264 0.00000 0.00003 -0.00002 0.00000 2.07264 R34 2.07378 0.00000 0.00002 -0.00002 0.00000 2.07378 A1 1.88129 0.00000 -0.00002 0.00000 -0.00002 1.88128 A2 1.92127 -0.00000 0.00001 -0.00000 0.00001 1.92128 A3 1.89917 -0.00000 0.00001 0.00000 0.00001 1.89918 A4 1.94900 -0.00000 -0.00001 0.00001 -0.00000 1.94900 A5 1.91139 0.00000 -0.00002 0.00001 -0.00001 1.91138 A6 1.90110 0.00000 0.00003 -0.00001 0.00001 1.90111 A7 1.97129 -0.00000 -0.00001 0.00001 0.00000 1.97129 A8 1.89498 0.00000 -0.00003 0.00002 -0.00000 1.89497 A9 1.90729 0.00000 0.00000 0.00000 0.00001 1.90730 A10 1.90144 0.00000 0.00001 -0.00001 0.00001 1.90145 A11 1.92466 -0.00000 0.00001 -0.00002 -0.00000 1.92465 A12 1.86066 -0.00000 0.00001 -0.00002 -0.00001 1.86065 A13 1.94476 0.00000 0.00002 -0.00001 0.00001 1.94477 A14 1.93048 0.00000 0.00003 -0.00002 0.00001 1.93049 A15 1.91664 -0.00000 -0.00001 0.00001 -0.00000 1.91664 A16 1.92022 -0.00000 -0.00001 0.00000 -0.00001 1.92021 A17 1.91218 -0.00000 -0.00003 0.00002 -0.00001 1.91217 A18 1.83652 0.00000 -0.00000 -0.00000 -0.00000 1.83652 A19 2.17554 0.00000 0.00003 -0.00001 0.00001 2.17556 A20 2.03851 -0.00000 -0.00001 0.00000 -0.00001 2.03849 A21 2.06897 0.00000 -0.00001 0.00001 -0.00000 2.06897 A22 2.13158 -0.00000 -0.00002 0.00001 -0.00001 2.13157 A23 2.11639 0.00000 0.00001 -0.00000 0.00001 2.11640 A24 2.03400 0.00000 0.00001 -0.00000 0.00001 2.03401 A25 1.97448 -0.00000 -0.00003 0.00000 -0.00003 1.97446 A26 1.95034 0.00000 -0.00002 0.00003 0.00001 1.95035 A27 1.86154 -0.00000 -0.00001 -0.00001 -0.00002 1.86152 A28 1.93474 -0.00000 0.00002 -0.00000 0.00001 1.93475 A29 1.86723 0.00000 0.00000 -0.00000 -0.00000 1.86723 A30 1.86882 0.00000 0.00005 -0.00002 0.00003 1.86885 A31 2.19530 0.00000 -0.00004 0.00005 0.00001 2.19531 A32 2.04994 0.00000 0.00007 -0.00003 0.00004 2.04998 A33 2.03795 -0.00001 -0.00003 -0.00002 -0.00005 2.03790 A34 2.12085 -0.00001 -0.00003 -0.00001 -0.00004 2.12081 A35 2.10799 0.00001 0.00003 0.00002 0.00005 2.10803 A36 2.05434 0.00000 0.00000 -0.00001 -0.00000 2.05434 A37 2.02963 -0.00000 0.00011 -0.00010 0.00002 2.02965 A38 2.13349 0.00000 -0.00004 0.00005 0.00001 2.13350 A39 2.12006 0.00000 -0.00007 0.00005 -0.00002 2.12004 A40 1.92750 0.00000 0.00001 0.00001 0.00001 1.92751 A41 1.91776 0.00000 -0.00007 0.00008 0.00001 1.91777 A42 1.92776 0.00000 0.00002 -0.00000 0.00002 1.92778 A43 1.91259 -0.00000 0.00002 -0.00004 -0.00002 1.91257 A44 1.86465 -0.00000 -0.00002 0.00000 -0.00002 1.86464 A45 1.91288 -0.00000 0.00004 -0.00005 -0.00001 1.91287 A46 1.93941 0.00000 0.00003 -0.00003 0.00001 1.93941 A47 1.95828 -0.00000 -0.00004 0.00003 -0.00001 1.95827 A48 1.93812 -0.00000 -0.00001 0.00001 0.00000 1.93812 A49 1.88567 -0.00000 0.00001 -0.00001 -0.00001 1.88566 A50 1.88449 -0.00000 0.00001 -0.00001 -0.00000 1.88449 A51 1.85407 0.00000 0.00000 0.00001 0.00001 1.85408 A52 1.95712 0.00000 -0.00003 0.00003 -0.00000 1.95712 A53 1.92075 0.00000 -0.00001 0.00001 0.00000 1.92075 A54 1.94504 0.00000 -0.00001 0.00002 0.00001 1.94505 A55 1.88383 -0.00000 0.00002 -0.00002 0.00000 1.88383 A56 1.88051 -0.00000 0.00003 -0.00003 0.00000 1.88051 A57 1.87347 -0.00000 0.00001 -0.00002 -0.00001 1.87346 A58 1.94680 0.00000 -0.00002 0.00002 0.00000 1.94680 A59 1.92810 0.00000 0.00003 -0.00001 0.00002 1.92811 A60 1.94195 0.00000 -0.00000 0.00001 0.00000 1.94195 A61 1.88146 -0.00000 -0.00001 -0.00000 -0.00001 1.88145 A62 1.88411 -0.00000 -0.00000 -0.00001 -0.00001 1.88410 A63 1.87881 -0.00000 0.00000 -0.00001 -0.00001 1.87880 D1 -1.06645 -0.00000 -0.00002 -0.00000 -0.00002 -1.06648 D2 1.04441 0.00000 -0.00003 0.00001 -0.00002 1.04439 D3 3.06746 0.00000 -0.00003 0.00001 -0.00002 3.06743 D4 1.06317 -0.00000 -0.00003 0.00000 -0.00003 1.06314 D5 -3.10915 -0.00000 -0.00004 0.00002 -0.00002 -3.10917 D6 -1.08611 -0.00000 -0.00004 0.00001 -0.00003 -1.08614 D7 -3.13785 -0.00000 0.00001 -0.00002 -0.00001 -3.13786 D8 -1.02699 0.00000 -0.00000 0.00000 0.00000 -1.02699 D9 0.99606 0.00000 -0.00000 -0.00001 -0.00001 0.99605 D10 0.76985 0.00000 0.00011 -0.00001 0.00010 0.76995 D11 2.96814 -0.00000 0.00009 0.00002 0.00010 2.96824 D12 -1.27823 0.00000 0.00013 0.00000 0.00013 -1.27810 D13 -1.34254 0.00000 0.00011 -0.00001 0.00010 -1.34243 D14 0.85575 0.00000 0.00009 0.00002 0.00011 0.85586 D15 2.89257 0.00000 0.00013 0.00000 0.00013 2.89270 D16 2.83341 0.00000 0.00009 -0.00000 0.00009 2.83351 D17 -1.25148 -0.00000 0.00008 0.00002 0.00010 -1.25138 D18 0.78534 0.00000 0.00011 0.00001 0.00012 0.78546 D19 -1.19334 0.00000 0.00002 0.00000 0.00003 -1.19331 D20 0.90378 0.00000 0.00003 -0.00000 0.00003 0.90381 D21 2.98008 -0.00000 0.00002 -0.00000 0.00002 2.98010 D22 0.89563 -0.00000 0.00000 0.00001 0.00001 0.89564 D23 2.99275 -0.00000 0.00001 0.00001 0.00001 2.99276 D24 -1.21414 -0.00000 -0.00000 0.00001 0.00000 -1.21414 D25 3.00886 0.00000 -0.00001 0.00001 0.00000 3.00887 D26 -1.17720 0.00000 -0.00000 0.00001 0.00000 -1.17720 D27 0.89909 -0.00000 -0.00001 0.00001 -0.00000 0.89909 D28 3.09055 0.00000 0.00001 0.00001 0.00003 3.09058 D29 -1.10033 0.00000 0.00001 0.00002 0.00003 -1.10030 D30 0.98548 0.00000 0.00003 0.00000 0.00003 0.98551 D31 1.03815 -0.00000 0.00004 0.00001 0.00005 1.03820 D32 3.13046 -0.00000 0.00004 0.00001 0.00005 3.13051 D33 -1.06692 0.00000 0.00006 -0.00000 0.00005 -1.06687 D34 -1.09793 0.00000 0.00004 0.00000 0.00005 -1.09788 D35 0.99438 0.00000 0.00004 0.00001 0.00005 0.99443 D36 3.08018 0.00000 0.00006 -0.00001 0.00005 3.08024 D37 0.80629 0.00000 -0.00007 0.00001 -0.00005 0.80624 D38 -1.33552 0.00000 -0.00009 0.00003 -0.00006 -1.33558 D39 2.92826 -0.00000 -0.00010 0.00004 -0.00006 2.92819 D40 -1.30089 0.00000 -0.00003 -0.00002 -0.00006 -1.30095 D41 2.84048 0.00000 -0.00006 -0.00000 -0.00006 2.84042 D42 0.82107 -0.00000 -0.00007 0.00001 -0.00006 0.82101 D43 2.94590 0.00000 -0.00006 0.00001 -0.00005 2.94586 D44 0.80409 0.00000 -0.00009 0.00003 -0.00005 0.80404 D45 -1.21532 0.00000 -0.00010 0.00004 -0.00005 -1.21537 D46 -0.25485 -0.00000 0.00008 -0.00002 0.00007 -0.25478 D47 2.86686 0.00000 0.00011 0.00000 0.00011 2.86697 D48 1.89284 0.00000 0.00013 -0.00005 0.00008 1.89292 D49 -1.26865 0.00000 0.00016 -0.00003 0.00013 -1.26852 D50 -2.37940 0.00000 0.00011 -0.00004 0.00007 -2.37933 D51 0.74230 0.00000 0.00013 -0.00002 0.00011 0.74242 D52 -0.00643 0.00000 -0.00000 0.00002 0.00001 -0.00642 D53 3.08044 0.00000 0.00003 0.00006 0.00009 3.08054 D54 -3.12782 0.00000 -0.00003 -0.00000 -0.00003 -3.12785 D55 -0.04094 0.00000 0.00000 0.00004 0.00005 -0.04089 D56 -0.26936 0.00000 -0.00010 0.00000 -0.00010 -0.26946 D57 -2.47596 -0.00000 -0.00006 -0.00004 -0.00010 -2.47606 D58 1.77538 -0.00000 -0.00012 -0.00001 -0.00014 1.77524 D59 2.92451 -0.00000 -0.00013 -0.00004 -0.00017 2.92434 D60 0.71791 -0.00000 -0.00009 -0.00008 -0.00017 0.71774 D61 -1.31393 -0.00000 -0.00016 -0.00006 -0.00021 -1.31414 D62 -0.04016 -0.00000 -0.00016 -0.00001 -0.00018 -0.04034 D63 2.07307 -0.00000 -0.00016 -0.00003 -0.00019 2.07288 D64 -2.13810 -0.00000 -0.00019 0.00001 -0.00018 -2.13828 D65 3.04964 0.00000 -0.00013 0.00003 -0.00011 3.04954 D66 -1.12032 -0.00000 -0.00013 0.00001 -0.00012 -1.12043 D67 0.95170 0.00000 -0.00016 0.00005 -0.00011 0.95159 D68 1.90574 0.00000 0.00024 0.00003 0.00027 1.90601 D69 -1.23490 0.00000 0.00019 0.00001 0.00020 -1.23471 D70 -2.15752 0.00000 0.00020 0.00006 0.00025 -2.15726 D71 0.98502 -0.00000 0.00015 0.00003 0.00018 0.98520 D72 -0.12666 0.00000 0.00023 0.00004 0.00027 -0.12639 D73 3.01588 0.00000 0.00018 0.00002 0.00020 3.01608 D74 -3.13544 -0.00000 -0.00005 0.00001 -0.00004 -3.13548 D75 0.01042 -0.00000 -0.00004 -0.00004 -0.00008 0.01035 D76 0.00521 0.00000 -0.00000 0.00004 0.00003 0.00524 D77 -3.13211 0.00000 0.00001 -0.00001 -0.00000 -3.13211 D78 3.14112 -0.00000 -0.00004 -0.00008 -0.00013 3.14099 D79 -0.00156 -0.00000 -0.00003 -0.00008 -0.00011 -0.00166 D80 -0.00462 -0.00000 -0.00005 -0.00003 -0.00009 -0.00471 D81 3.13589 -0.00000 -0.00004 -0.00003 -0.00007 3.13582 D82 1.03129 0.00000 0.00008 0.00000 0.00008 1.03137 D83 -3.13997 0.00000 0.00006 0.00001 0.00007 -3.13990 D84 -1.02752 0.00000 0.00008 -0.00000 0.00008 -1.02744 D85 -2.10923 -0.00000 0.00007 -0.00000 0.00006 -2.10917 D86 0.00270 -0.00000 0.00005 0.00001 0.00005 0.00275 D87 2.11515 -0.00000 0.00007 -0.00001 0.00006 2.11521 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000811 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-4.597745D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5442 -DE/DX = 0.0 ! ! R2 R(1,6) 1.574 -DE/DX = 0.0 ! ! R3 R(1,27) 1.5434 -DE/DX = 0.0 ! ! R4 R(1,31) 1.5388 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5322 -DE/DX = 0.0 ! ! R6 R(2,25) 1.0991 -DE/DX = 0.0 ! ! R7 R(2,26) 1.0981 -DE/DX = 0.0 ! ! R8 R(3,4) 1.504 -DE/DX = 0.0 ! ! R9 R(3,23) 1.101 -DE/DX = 0.0 ! ! R10 R(3,24) 1.0988 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3397 -DE/DX = 0.0 ! ! R12 R(4,22) 1.0903 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5348 -DE/DX = 0.0 ! ! R14 R(5,18) 1.5101 -DE/DX = 0.0 ! ! R15 R(6,7) 1.507 -DE/DX = 0.0 ! ! R16 R(6,17) 1.1026 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3414 -DE/DX = 0.0 ! ! R18 R(7,16) 1.0897 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4899 -DE/DX = 0.0 ! ! R20 R(8,15) 1.0896 -DE/DX = 0.0 ! ! R21 R(9,10) 1.5195 -DE/DX = 0.0 ! ! R22 R(9,14) 1.2226 -DE/DX = 0.0 ! ! R23 R(10,11) 1.0977 -DE/DX = 0.0 ! ! R24 R(10,12) 1.0915 -DE/DX = 0.0 ! ! R25 R(10,13) 1.0977 -DE/DX = 0.0 ! ! R26 R(18,19) 1.0946 -DE/DX = 0.0 ! ! R27 R(18,20) 1.0973 -DE/DX = 0.0 ! ! R28 R(18,21) 1.0991 -DE/DX = 0.0 ! ! R29 R(27,28) 1.0949 -DE/DX = 0.0 ! ! R30 R(27,29) 1.0968 -DE/DX = 0.0 ! ! R31 R(27,30) 1.0952 -DE/DX = 0.0 ! ! R32 R(31,32) 1.0953 -DE/DX = 0.0 ! ! R33 R(31,33) 1.0968 -DE/DX = 0.0 ! ! R34 R(31,34) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.7901 -DE/DX = 0.0 ! ! A2 A(2,1,27) 110.0807 -DE/DX = 0.0 ! ! A3 A(2,1,31) 108.8147 -DE/DX = 0.0 ! ! A4 A(6,1,27) 111.6693 -DE/DX = 0.0 ! ! A5 A(6,1,31) 109.5147 -DE/DX = 0.0 ! ! A6 A(27,1,31) 108.925 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9465 -DE/DX = 0.0 ! ! A8 A(1,2,25) 108.5741 -DE/DX = 0.0 ! ! A9 A(1,2,26) 109.2797 -DE/DX = 0.0 ! ! A10 A(3,2,25) 108.9447 -DE/DX = 0.0 ! ! A11 A(3,2,26) 110.2748 -DE/DX = 0.0 ! ! A12 A(25,2,26) 106.6081 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4265 -DE/DX = 0.0 ! ! A14 A(2,3,23) 110.6082 -DE/DX = 0.0 ! ! A15 A(2,3,24) 109.8154 -DE/DX = 0.0 ! ! A16 A(4,3,23) 110.0205 -DE/DX = 0.0 ! ! A17 A(4,3,24) 109.5597 -DE/DX = 0.0 ! ! A18 A(23,3,24) 105.225 -DE/DX = 0.0 ! ! A19 A(3,4,5) 124.6494 -DE/DX = 0.0 ! ! A20 A(3,4,22) 116.7978 -DE/DX = 0.0 ! ! A21 A(5,4,22) 118.5433 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.1308 -DE/DX = 0.0 ! ! A23 A(4,5,18) 121.2604 -DE/DX = 0.0 ! ! A24 A(6,5,18) 116.5395 -DE/DX = 0.0 ! ! A25 A(1,6,5) 113.1296 -DE/DX = 0.0 ! ! A26 A(1,6,7) 111.7463 -DE/DX = 0.0 ! ! A27 A(1,6,17) 106.6584 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.8525 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.9842 -DE/DX = 0.0 ! ! A30 A(7,6,17) 107.0755 -DE/DX = 0.0 ! ! A31 A(6,7,8) 125.7813 -DE/DX = 0.0 ! ! A32 A(6,7,16) 117.453 -DE/DX = 0.0 ! ! A33 A(8,7,16) 116.7657 -DE/DX = 0.0 ! ! A34 A(7,8,9) 121.5157 -DE/DX = 0.0 ! ! A35 A(7,8,15) 120.7788 -DE/DX = 0.0 ! ! A36 A(9,8,15) 117.7051 -DE/DX = 0.0 ! ! A37 A(8,9,10) 116.2894 -DE/DX = 0.0 ! ! A38 A(8,9,14) 122.24 -DE/DX = 0.0 ! ! A39 A(10,9,14) 121.4705 -DE/DX = 0.0 ! ! A40 A(9,10,11) 110.4375 -DE/DX = 0.0 ! ! A41 A(9,10,12) 109.8795 -DE/DX = 0.0 ! ! A42 A(9,10,13) 110.4523 -DE/DX = 0.0 ! ! A43 A(11,10,12) 109.5836 -DE/DX = 0.0 ! ! A44 A(11,10,13) 106.8366 -DE/DX = 0.0 ! ! A45 A(12,10,13) 109.5999 -DE/DX = 0.0 ! ! A46 A(5,18,19) 111.1198 -DE/DX = 0.0 ! ! A47 A(5,18,20) 112.2011 -DE/DX = 0.0 ! ! A48 A(5,18,21) 111.046 -DE/DX = 0.0 ! ! A49 A(19,18,20) 108.0408 -DE/DX = 0.0 ! ! A50 A(19,18,21) 107.9734 -DE/DX = 0.0 ! ! A51 A(20,18,21) 106.2305 -DE/DX = 0.0 ! ! A52 A(1,27,28) 112.1347 -DE/DX = 0.0 ! ! A53 A(1,27,29) 110.0507 -DE/DX = 0.0 ! ! A54 A(1,27,30) 111.4425 -DE/DX = 0.0 ! ! A55 A(28,27,29) 107.9356 -DE/DX = 0.0 ! ! A56 A(28,27,30) 107.7451 -DE/DX = 0.0 ! ! A57 A(29,27,30) 107.3419 -DE/DX = 0.0 ! ! A58 A(1,31,32) 111.5435 -DE/DX = 0.0 ! ! A59 A(1,31,33) 110.4718 -DE/DX = 0.0 ! ! A60 A(1,31,34) 111.2655 -DE/DX = 0.0 ! ! A61 A(32,31,33) 107.7999 -DE/DX = 0.0 ! ! A62 A(32,31,34) 107.9516 -DE/DX = 0.0 ! ! A63 A(33,31,34) 107.6477 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -61.1033 -DE/DX = 0.0 ! ! D2 D(6,1,2,25) 59.8403 -DE/DX = 0.0 ! ! D3 D(6,1,2,26) 175.7522 -DE/DX = 0.0 ! ! D4 D(27,1,2,3) 60.9152 -DE/DX = 0.0 ! ! D5 D(27,1,2,25) -178.1412 -DE/DX = 0.0 ! ! D6 D(27,1,2,26) -62.2293 -DE/DX = 0.0 ! ! D7 D(31,1,2,3) -179.7857 -DE/DX = 0.0 ! ! D8 D(31,1,2,25) -58.8421 -DE/DX = 0.0 ! ! D9 D(31,1,2,26) 57.0698 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 44.1091 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 170.0618 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -73.2372 -DE/DX = 0.0 ! ! D13 D(27,1,6,5) -76.9216 -DE/DX = 0.0 ! ! D14 D(27,1,6,7) 49.031 -DE/DX = 0.0 ! ! D15 D(27,1,6,17) 165.7321 -DE/DX = 0.0 ! ! D16 D(31,1,6,5) 162.3427 -DE/DX = 0.0 ! ! D17 D(31,1,6,7) -71.7046 -DE/DX = 0.0 ! ! D18 D(31,1,6,17) 44.9964 -DE/DX = 0.0 ! ! D19 D(2,1,27,28) -68.3731 -DE/DX = 0.0 ! ! D20 D(2,1,27,29) 51.783 -DE/DX = 0.0 ! ! D21 D(2,1,27,30) 170.7459 -DE/DX = 0.0 ! ! D22 D(6,1,27,28) 51.316 -DE/DX = 0.0 ! ! D23 D(6,1,27,29) 171.4721 -DE/DX = 0.0 ! ! D24 D(6,1,27,30) -69.565 -DE/DX = 0.0 ! ! D25 D(31,1,27,28) 172.3951 -DE/DX = 0.0 ! ! D26 D(31,1,27,29) -67.4488 -DE/DX = 0.0 ! ! D27 D(31,1,27,30) 51.5141 -DE/DX = 0.0 ! ! D28 D(2,1,31,32) 177.0755 -DE/DX = 0.0 ! ! D29 D(2,1,31,33) -63.044 -DE/DX = 0.0 ! ! D30 D(2,1,31,34) 56.4636 -DE/DX = 0.0 ! ! D31 D(6,1,31,32) 59.4816 -DE/DX = 0.0 ! ! D32 D(6,1,31,33) 179.3621 -DE/DX = 0.0 ! ! D33 D(6,1,31,34) -61.1303 -DE/DX = 0.0 ! ! D34 D(27,1,31,32) -62.9066 -DE/DX = 0.0 ! ! D35 D(27,1,31,33) 56.974 -DE/DX = 0.0 ! ! D36 D(27,1,31,34) 176.4815 -DE/DX = 0.0 ! ! D37 D(1,2,3,4) 46.1972 -DE/DX = 0.0 ! ! D38 D(1,2,3,23) -76.5196 -DE/DX = 0.0 ! ! D39 D(1,2,3,24) 167.7767 -DE/DX = 0.0 ! ! D40 D(25,2,3,4) -74.5357 -DE/DX = 0.0 ! ! D41 D(25,2,3,23) 162.7476 -DE/DX = 0.0 ! ! D42 D(25,2,3,24) 47.0439 -DE/DX = 0.0 ! ! D43 D(26,2,3,4) 168.7878 -DE/DX = 0.0 ! ! D44 D(26,2,3,23) 46.0711 -DE/DX = 0.0 ! ! D45 D(26,2,3,24) -69.6326 -DE/DX = 0.0 ! ! D46 D(2,3,4,5) -14.6017 -DE/DX = 0.0 ! ! D47 D(2,3,4,22) 164.2588 -DE/DX = 0.0 ! ! D48 D(23,3,4,5) 108.4515 -DE/DX = 0.0 ! ! D49 D(23,3,4,22) -72.688 -DE/DX = 0.0 ! ! D50 D(24,3,4,5) -136.3297 -DE/DX = 0.0 ! ! D51 D(24,3,4,22) 42.5308 -DE/DX = 0.0 ! ! D52 D(3,4,5,6) -0.3685 -DE/DX = 0.0 ! ! D53 D(3,4,5,18) 176.4965 -DE/DX = 0.0 ! ! D54 D(22,4,5,6) -179.2106 -DE/DX = 0.0 ! ! D55 D(22,4,5,18) -2.3456 -DE/DX = 0.0 ! ! D56 D(4,5,6,1) -15.4331 -DE/DX = 0.0 ! ! D57 D(4,5,6,7) -141.8621 -DE/DX = 0.0 ! ! D58 D(4,5,6,17) 101.722 -DE/DX = 0.0 ! ! D59 D(18,5,6,1) 167.5623 -DE/DX = 0.0 ! ! D60 D(18,5,6,7) 41.1333 -DE/DX = 0.0 ! ! D61 D(18,5,6,17) -75.2827 -DE/DX = 0.0 ! ! D62 D(4,5,18,19) -2.3009 -DE/DX = 0.0 ! ! D63 D(4,5,18,20) 118.7781 -DE/DX = 0.0 ! ! D64 D(4,5,18,21) -122.5041 -DE/DX = 0.0 ! ! D65 D(6,5,18,19) 174.7317 -DE/DX = 0.0 ! ! D66 D(6,5,18,20) -64.1893 -DE/DX = 0.0 ! ! D67 D(6,5,18,21) 54.5285 -DE/DX = 0.0 ! ! D68 D(1,6,7,8) 109.1911 -DE/DX = 0.0 ! ! D69 D(1,6,7,16) -70.7547 -DE/DX = 0.0 ! ! D70 D(5,6,7,8) -123.6166 -DE/DX = 0.0 ! ! D71 D(5,6,7,16) 56.4376 -DE/DX = 0.0 ! ! D72 D(17,6,7,8) -7.2571 -DE/DX = 0.0 ! ! D73 D(17,6,7,16) 172.7972 -DE/DX = 0.0 ! ! D74 D(6,7,8,9) -179.6476 -DE/DX = 0.0 ! ! D75 D(6,7,8,15) 0.5972 -DE/DX = 0.0 ! ! D76 D(16,7,8,9) 0.2985 -DE/DX = 0.0 ! ! D77 D(16,7,8,15) -179.4567 -DE/DX = 0.0 ! ! D78 D(7,8,9,10) 179.9728 -DE/DX = 0.0 ! ! D79 D(7,8,9,14) -0.0891 -DE/DX = 0.0 ! ! D80 D(15,8,9,10) -0.2648 -DE/DX = 0.0 ! ! D81 D(15,8,9,14) 179.6733 -DE/DX = 0.0 ! ! D82 D(8,9,10,11) 59.0885 -DE/DX = 0.0 ! ! D83 D(8,9,10,12) -179.9068 -DE/DX = 0.0 ! ! D84 D(8,9,10,13) -58.8723 -DE/DX = 0.0 ! ! D85 D(14,9,10,11) -120.8501 -DE/DX = 0.0 ! ! D86 D(14,9,10,12) 0.1546 -DE/DX = 0.0 ! ! D87 D(14,9,10,13) 121.1891 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031378 -0.014985 0.047131 2 6 0 0.055313 -0.051141 1.588511 3 6 0 1.497541 -0.063063 2.105571 4 6 0 2.341709 0.964308 1.402720 5 6 0 1.993421 1.591561 0.271381 6 6 0 0.664520 1.309090 -0.442742 7 6 0 0.845678 1.324125 -1.938783 8 6 0 0.172511 2.098736 -2.802583 9 6 0 0.423787 2.029941 -4.269481 10 6 0 -0.406012 2.959797 -5.138752 11 1 0 -0.238205 4.005591 -4.850296 12 1 0 -0.139863 2.822576 -6.188392 13 1 0 -1.476574 2.759877 -5.001147 14 8 0 1.250600 1.271207 -4.754682 15 1 0 -0.577744 2.805707 -2.449763 16 1 0 1.587361 0.647138 -2.361830 17 1 0 -0.018739 2.137061 -0.191015 18 6 0 2.865952 2.668501 -0.328079 19 1 0 3.742002 2.860975 0.299283 20 1 0 3.218964 2.404547 -1.332943 21 1 0 2.311607 3.611560 -0.435073 22 1 0 3.294087 1.219630 1.867958 23 1 0 1.943575 -1.062672 1.986765 24 1 0 1.507090 0.130491 3.187178 25 1 0 -0.460034 0.833202 1.988988 26 1 0 -0.490034 -0.928096 1.961858 27 6 0 0.642586 -1.267973 -0.551060 28 1 0 1.727353 -1.263765 -0.402143 29 1 0 0.240382 -2.172777 -0.079233 30 1 0 0.453647 -1.349202 -1.626764 31 6 0 -1.513469 -0.000051 -0.366344 32 1 0 -1.627126 0.077623 -1.453005 33 1 0 -2.011456 -0.921944 -0.042192 34 1 0 -2.045672 0.843905 0.090581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544239 0.000000 3 C 2.564581 1.532160 0.000000 4 C 2.903132 2.508638 1.504031 0.000000 5 C 2.594433 2.861741 2.519509 1.339656 0.000000 6 C 1.573983 2.519394 3.011748 2.517453 1.534841 7 C 2.550745 3.867536 4.325045 3.678753 2.504728 8 C 3.553907 4.890543 5.524405 4.865894 3.608628 9 C 4.798129 6.227580 6.795212 6.081765 4.824454 10 C 5.990247 7.384757 8.077215 7.370401 6.074445 11 H 6.339763 7.615869 8.243230 7.416574 6.085990 12 H 6.851662 8.293164 8.932963 8.199777 6.913390 13 H 5.939155 7.326124 8.204864 7.668955 6.419141 14 O 5.133729 6.588886 6.993163 6.260855 5.090748 15 H 3.806481 4.986983 5.769551 5.172580 3.935691 16 H 2.976880 4.294177 4.524392 3.852463 2.826768 17 H 2.165219 2.821422 3.523344 3.080107 2.135455 18 C 3.966913 4.355395 3.905975 2.484908 1.510121 19 H 4.751118 4.871776 4.104908 2.603025 2.160955 20 H 4.280591 4.957215 4.569001 3.213677 2.176410 21 H 4.344413 4.754065 4.540972 3.222783 2.163497 22 H 3.987279 3.490359 2.220210 1.090256 2.092635 23 H 2.959775 2.178838 1.101036 2.146688 3.160693 24 H 3.499706 2.167115 1.098831 2.139189 3.297441 25 H 2.161937 1.099102 2.156150 2.865425 3.089453 26 H 2.170326 1.098108 2.172416 3.451463 3.920960 27 C 1.543386 2.530481 3.039810 3.418677 3.267735 28 H 2.203279 2.868603 2.789826 2.932452 2.945728 29 H 2.178507 2.704988 3.287052 4.056238 4.167291 30 H 2.194838 3.490219 4.083405 4.253808 3.823865 31 C 1.538759 2.507020 3.896219 4.349940 3.903613 32 H 2.192122 3.478218 4.737806 4.969209 4.286476 33 H 2.179740 2.772909 4.202812 4.959412 4.738678 34 H 2.190197 2.731124 4.175780 4.580974 4.111684 6 7 8 9 10 6 C 0.000000 7 C 1.507045 0.000000 8 C 2.536625 1.341390 0.000000 9 C 3.901476 2.471502 1.489854 0.000000 10 C 5.091501 3.805516 2.556130 1.519483 0.000000 11 H 5.245242 4.103897 2.828058 2.163047 1.097748 12 H 5.995846 4.612572 3.476381 2.151323 1.091517 13 H 5.241004 4.102720 2.826707 2.163218 1.097728 14 O 4.351753 2.845356 2.378608 1.222586 2.396499 15 H 2.794855 2.117148 1.089574 2.217262 2.698870 16 H 2.229959 1.089667 2.074416 2.627772 4.127133 17 H 1.102607 2.112527 2.618841 4.103802 5.030604 18 C 2.589875 2.912598 3.701679 4.680447 5.825219 19 H 3.525598 3.969829 4.789973 5.707431 6.840176 20 H 2.918505 2.677096 3.396209 4.071437 5.285162 21 H 2.830958 3.105230 3.531214 4.557200 5.471275 22 H 3.501708 4.527351 5.686037 6.823737 8.112515 23 H 3.628187 4.723569 6.005749 7.142453 8.513155 24 H 3.908368 5.304499 6.444558 7.770665 8.999225 25 H 2.721102 4.168126 4.996082 6.432866 7.438414 26 H 3.481393 4.698045 5.683359 6.958063 8.095766 27 C 2.579432 2.947201 4.077384 4.975014 6.326177 28 H 2.784035 3.136207 4.414302 5.244435 6.695162 29 H 3.526391 4.006575 5.066268 5.937564 7.236013 30 H 2.917686 2.719875 3.653747 4.289925 5.624993 31 C 2.542307 3.129150 3.630798 4.807110 5.723900 32 H 2.790840 2.811496 3.024062 3.993787 4.835574 33 H 3.506965 4.099403 4.638317 5.702106 6.604566 34 H 2.801066 3.564945 3.855559 5.149277 5.874641 11 12 13 14 15 11 H 0.000000 12 H 1.788770 0.000000 13 H 1.762985 1.788932 0.000000 14 O 3.114890 2.528964 3.116787 0.000000 15 H 2.705100 3.764222 2.705468 3.318159 0.000000 16 H 4.561180 4.728468 4.562604 2.495719 3.058567 17 H 5.024785 6.037643 5.064637 4.815390 2.421057 18 C 5.645711 6.588015 6.379926 4.914938 4.047149 19 H 6.608355 7.560442 7.438972 5.854657 5.120597 20 H 5.185280 5.918771 5.969091 4.106971 3.977839 21 H 5.113805 6.303402 5.993723 5.026133 3.613409 22 H 8.085395 8.903158 8.503891 6.930935 6.012439 23 H 8.785947 9.288114 8.668346 7.167588 6.403451 24 H 9.091944 9.892477 9.102999 8.027463 6.578634 25 H 7.542484 8.421975 7.321709 6.971026 4.858718 26 H 8.414875 8.978682 7.940897 7.278643 5.780258 27 C 6.860736 7.008875 6.365351 4.948490 4.657161 28 H 7.170467 7.325664 6.899687 5.059444 5.105568 29 H 7.820763 7.900631 7.176647 5.894184 5.574411 30 H 6.288372 6.210027 5.656566 4.157589 4.359399 31 C 6.146323 6.614398 5.394438 5.339821 3.617803 32 H 5.375837 5.671914 4.450445 4.539496 3.088232 33 H 7.109352 7.436402 6.199447 6.136651 4.663402 34 H 6.138034 6.853667 5.469965 5.875762 3.529423 16 17 18 19 20 16 H 0.000000 17 H 3.084131 0.000000 18 C 3.139562 2.936436 0.000000 19 H 4.077386 3.861038 1.094574 0.000000 20 H 2.609449 3.443583 1.097288 1.773713 0.000000 21 H 3.608978 2.768434 1.099139 1.774453 1.756800 22 H 4.596930 4.006977 2.665540 2.314170 3.414007 23 H 4.686215 4.339550 4.486751 4.634322 4.966758 24 H 5.573586 4.215053 4.543680 4.559639 5.341661 25 H 4.812074 2.578217 4.449641 4.962264 5.199940 26 H 5.048881 3.775204 5.426045 5.918728 5.976528 27 C 2.799845 3.487296 4.526467 5.232367 4.553731 28 H 2.740715 3.828711 4.094461 4.643736 4.067900 29 H 3.869951 4.319067 5.513032 6.143556 5.603181 30 H 2.410601 3.799809 4.862894 5.678778 4.671610 31 C 3.743790 2.613849 5.128544 6.020673 5.395584 32 H 3.388693 2.901864 5.307152 6.296435 5.377135 33 H 4.560068 3.653845 6.063179 6.894154 6.331578 34 H 4.387706 2.420745 5.256280 6.132642 5.672602 21 22 23 24 25 21 H 0.000000 22 H 3.462737 0.000000 23 H 5.277233 2.654599 0.000000 24 H 5.087808 2.473847 1.747899 0.000000 25 H 4.612736 3.775896 3.061320 2.408120 0.000000 26 H 5.848329 4.352139 2.437454 2.571094 1.761763 27 C 5.158384 4.366952 2.859244 4.083809 3.475996 28 H 4.910319 3.711504 2.407088 3.856902 3.859979 29 H 6.154279 4.962367 2.898542 4.192736 3.715377 30 H 5.429669 5.184600 3.919130 5.145219 4.321037 31 C 5.261147 5.439883 4.314794 4.665656 2.711388 32 H 5.388740 6.045768 5.087455 5.599769 3.712185 33 H 6.276615 6.031898 4.447330 4.890462 3.100506 34 H 5.188652 5.640325 4.810888 4.766550 2.473522 26 27 28 29 30 26 H 0.000000 27 C 2.777246 0.000000 28 H 3.258524 1.094949 0.000000 29 H 2.499757 1.096841 1.772472 0.000000 30 H 3.734444 1.095188 1.768990 1.765960 0.000000 31 C 2.707252 2.508051 3.478676 2.806986 2.697854 32 H 3.737076 2.788499 3.762468 3.230966 2.528960 33 H 2.516144 2.724449 3.771618 2.576186 2.961445 34 H 3.010262 3.478285 4.349802 3.788833 3.742405 31 32 33 34 31 C 0.000000 32 H 1.095346 0.000000 33 H 1.096792 1.771225 0.000000 34 H 1.097398 1.773423 1.771165 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321040 -1.125488 -0.040005 2 6 0 -2.782413 -0.926893 -0.497852 3 6 0 -3.452068 0.288355 0.151954 4 6 0 -2.557726 1.496834 0.109045 5 6 0 -1.246774 1.464871 -0.164933 6 6 0 -0.506725 0.153540 -0.462381 7 6 0 0.871213 0.164879 0.147819 8 6 0 2.023397 -0.020607 -0.513537 9 6 0 3.337022 0.002369 0.188977 10 6 0 4.566457 -0.221747 -0.675368 11 1 0 4.627970 0.543386 -1.460121 12 1 0 5.465839 -0.185688 -0.057936 13 1 0 4.506766 -1.193402 -1.182645 14 8 0 3.429356 0.191524 1.393307 15 1 0 2.027436 -0.190072 -1.589843 16 1 0 0.943879 0.337821 1.221218 17 1 0 -0.376147 0.098281 -1.555833 18 6 0 -0.435821 2.734872 -0.264522 19 1 0 -1.067684 3.618065 -0.127369 20 1 0 0.368095 2.773036 0.481336 21 1 0 0.051822 2.815856 -1.246231 22 1 0 -3.026861 2.462509 0.298891 23 1 0 -3.734302 0.065036 1.192508 24 1 0 -4.397337 0.511821 -0.361814 25 1 0 -2.792983 -0.798924 -1.589428 26 1 0 -3.356643 -1.837919 -0.283065 27 6 0 -1.270212 -1.355458 1.485305 28 1 0 -1.545534 -0.457028 2.047386 29 1 0 -1.963885 -2.156634 1.768138 30 1 0 -0.269859 -1.659610 1.811223 31 6 0 -0.741958 -2.361397 -0.750619 32 1 0 0.312535 -2.514123 -0.496647 33 1 0 -1.291427 -3.264505 -0.458329 34 1 0 -0.816649 -2.264879 -1.841209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1434778 0.3960055 0.3378451 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12669 -10.26920 -10.20353 -10.20154 -10.20000 Alpha occ. eigenvalues -- -10.19048 -10.18946 -10.18543 -10.18421 -10.18037 Alpha occ. eigenvalues -- -10.17838 -10.17775 -10.17269 -10.17170 -1.02543 Alpha occ. eigenvalues -- -0.85427 -0.79514 -0.78544 -0.75498 -0.73194 Alpha occ. eigenvalues -- -0.68737 -0.68465 -0.67193 -0.62480 -0.58158 Alpha occ. eigenvalues -- -0.55060 -0.52885 -0.49800 -0.47649 -0.46069 Alpha occ. eigenvalues -- -0.45926 -0.45115 -0.44022 -0.43506 -0.42257 Alpha occ. eigenvalues -- -0.41201 -0.40426 -0.39769 -0.39264 -0.38996 Alpha occ. eigenvalues -- -0.37900 -0.37524 -0.36164 -0.35909 -0.35594 Alpha occ. eigenvalues -- -0.35370 -0.34562 -0.31911 -0.30944 -0.30407 Alpha occ. eigenvalues -- -0.26043 -0.24091 -0.23389 Alpha virt. eigenvalues -- -0.04745 0.02550 0.06570 0.08432 0.10339 Alpha virt. eigenvalues -- 0.11589 0.11954 0.12418 0.12927 0.13846 Alpha virt. eigenvalues -- 0.14689 0.15258 0.15504 0.15980 0.16986 Alpha virt. eigenvalues -- 0.17249 0.18126 0.18673 0.18994 0.19511 Alpha virt. eigenvalues -- 0.20183 0.20943 0.21042 0.23128 0.23633 Alpha virt. eigenvalues -- 0.24022 0.24376 0.25429 0.26835 0.27381 Alpha virt. eigenvalues -- 0.28191 0.30667 0.31905 0.34862 0.37501 Alpha virt. eigenvalues -- 0.39833 0.43747 0.48472 0.50126 0.51054 Alpha virt. eigenvalues -- 0.52058 0.52340 0.54210 0.54635 0.55050 Alpha virt. eigenvalues -- 0.56717 0.58344 0.58782 0.59869 0.61478 Alpha virt. eigenvalues -- 0.62110 0.63256 0.63324 0.65371 0.67429 Alpha virt. eigenvalues -- 0.68301 0.69575 0.70118 0.70686 0.72756 Alpha virt. eigenvalues -- 0.73428 0.73919 0.74364 0.76117 0.78435 Alpha virt. eigenvalues -- 0.79482 0.81685 0.81980 0.82829 0.83606 Alpha virt. eigenvalues -- 0.84751 0.85151 0.86234 0.87171 0.88440 Alpha virt. eigenvalues -- 0.88720 0.89556 0.89744 0.90848 0.91543 Alpha virt. eigenvalues -- 0.91809 0.91863 0.93005 0.93417 0.94322 Alpha virt. eigenvalues -- 0.95978 0.96684 0.97208 0.97403 0.99211 Alpha virt. eigenvalues -- 0.99692 1.01108 1.02024 1.03185 1.05004 Alpha virt. eigenvalues -- 1.07383 1.10058 1.13217 1.16113 1.17620 Alpha virt. eigenvalues -- 1.19952 1.23927 1.26158 1.30531 1.33770 Alpha virt. eigenvalues -- 1.36048 1.37221 1.40227 1.42331 1.43596 Alpha virt. eigenvalues -- 1.46307 1.48945 1.50291 1.52522 1.56008 Alpha virt. eigenvalues -- 1.59427 1.64692 1.65760 1.67379 1.71205 Alpha virt. eigenvalues -- 1.72368 1.74329 1.75892 1.78381 1.80879 Alpha virt. eigenvalues -- 1.81839 1.82578 1.84386 1.85677 1.87088 Alpha virt. eigenvalues -- 1.88533 1.89711 1.91465 1.92341 1.92444 Alpha virt. eigenvalues -- 1.94517 1.95766 1.98034 2.00269 2.01200 Alpha virt. eigenvalues -- 2.02420 2.05069 2.09485 2.10472 2.11128 Alpha virt. eigenvalues -- 2.12692 2.14700 2.16617 2.18439 2.19298 Alpha virt. eigenvalues -- 2.22454 2.23472 2.25188 2.26709 2.27941 Alpha virt. eigenvalues -- 2.28765 2.31119 2.34455 2.36234 2.37291 Alpha virt. eigenvalues -- 2.38963 2.39903 2.40845 2.41758 2.43861 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0.000002 -0.000000 0.000004 -0.000116 0.004291 10 C 0.000003 -0.000000 -0.000000 -0.000000 0.000001 -0.000118 11 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000001 12 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000001 13 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000001 14 O 0.000005 0.000000 -0.000000 0.000000 0.000005 0.000605 15 H -0.000185 -0.000020 0.000000 -0.000007 0.000121 -0.006898 16 H -0.005663 -0.000042 -0.000032 0.000684 -0.000638 -0.044550 17 H -0.035092 -0.006174 0.000996 -0.001840 -0.039577 0.354098 18 C 0.004908 -0.000221 0.008053 -0.052572 0.363190 -0.075282 19 H -0.000075 -0.000000 0.000060 -0.004706 -0.028681 0.004520 20 H -0.000149 0.000038 -0.000224 0.000099 -0.026131 -0.004437 21 H 0.000137 -0.000038 -0.000141 -0.000722 -0.034074 0.000166 22 H -0.000036 0.004547 -0.056220 0.352225 -0.033573 0.006789 23 H -0.009430 -0.029161 0.359387 -0.033041 -0.004543 0.001653 24 H 0.005033 -0.031553 0.367263 -0.032634 0.001365 0.000098 25 H -0.038193 0.368014 -0.038080 -0.002441 0.000901 -0.005501 26 H -0.033347 0.359256 -0.031841 0.004352 0.000603 0.005162 27 C 0.378078 -0.060540 -0.002832 -0.005209 -0.006007 -0.057402 28 H -0.026020 -0.006482 0.002159 0.003678 0.006807 -0.007281 29 H -0.030150 -0.005798 -0.000722 0.000131 0.000001 0.005448 30 H -0.028096 0.005486 -0.000022 0.000049 -0.000107 -0.005997 31 C 0.371808 -0.057473 0.004630 0.000648 0.003953 -0.048215 32 H -0.027149 0.005460 -0.000177 -0.000001 0.000109 -0.006126 33 H -0.028458 -0.005161 0.000046 -0.000020 -0.000073 0.004898 34 H -0.028907 -0.005741 0.000056 -0.000028 0.000035 -0.005611 7 8 9 10 11 12 1 C -0.038949 -0.001470 -0.000107 0.000003 -0.000000 -0.000000 2 C 0.005028 -0.000054 0.000002 -0.000000 -0.000000 0.000000 3 C 0.000254 0.000006 -0.000000 -0.000000 0.000000 0.000000 4 C 0.001403 -0.000189 0.000004 -0.000000 -0.000000 0.000000 5 C -0.041754 -0.001539 -0.000116 0.000001 -0.000000 -0.000000 6 C 0.337439 -0.015913 0.004291 -0.000118 -0.000001 0.000001 7 C 4.979824 0.560685 -0.002839 0.009273 -0.000345 -0.000181 8 C 0.560685 5.293584 0.293841 -0.130802 0.004007 0.005761 9 C -0.002839 0.293841 4.454648 0.323052 -0.021565 -0.018880 10 C 0.009273 -0.130802 0.323052 5.371987 0.350409 0.348043 11 H -0.000345 0.004007 -0.021565 0.350409 0.547556 -0.021566 12 H -0.000181 0.005761 -0.018880 0.348043 -0.021566 0.524293 13 H -0.000331 0.004116 -0.021628 0.350299 -0.027849 -0.021598 14 O 0.002580 -0.101465 0.597858 -0.085743 0.001416 0.006592 15 H -0.053483 0.350123 -0.036381 0.000519 0.000694 -0.000050 16 H 0.359939 -0.058503 -0.007387 0.000996 -0.000027 -0.000011 17 H -0.054352 -0.005607 0.000181 -0.000004 -0.000001 0.000000 18 C -0.004893 0.001879 -0.000059 -0.000000 0.000001 -0.000000 19 H 0.000444 0.000052 -0.000000 0.000000 0.000000 -0.000000 20 H 0.007385 -0.000662 0.000155 0.000001 -0.000000 0.000000 21 H -0.001506 0.000618 0.000000 -0.000001 0.000000 0.000000 22 H -0.000100 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000045 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-0.000224 -0.000141 -0.056220 0.359387 0.367263 4 C -0.004706 0.000099 -0.000722 0.352225 -0.033041 -0.032634 5 C -0.028681 -0.026131 -0.034074 -0.033573 -0.004543 0.001365 6 C 0.004520 -0.004437 0.000166 0.006789 0.001653 0.000098 7 C 0.000444 0.007385 -0.001506 -0.000100 0.000045 -0.000006 8 C 0.000052 -0.000662 0.000618 -0.000000 -0.000001 0.000000 9 C -0.000000 0.000155 0.000000 -0.000000 0.000000 0.000000 10 C 0.000000 0.000001 -0.000001 0.000000 0.000000 -0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 14 O -0.000000 0.000005 0.000000 0.000000 -0.000000 0.000000 15 H -0.000000 -0.000003 0.000165 0.000000 -0.000000 0.000000 16 H -0.000013 0.001020 0.000233 -0.000007 -0.000014 0.000001 17 H -0.000122 -0.000218 0.003475 -0.000219 -0.000086 0.000098 18 C 0.360921 0.359445 0.362515 -0.015245 -0.000207 -0.000149 19 H 0.563142 -0.027332 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-0.038193 -0.033347 0.378078 -0.026020 -0.030150 -0.028096 2 C 0.368014 0.359256 -0.060540 -0.006482 -0.005798 0.005486 3 C -0.038080 -0.031841 -0.002832 0.002159 -0.000722 -0.000022 4 C -0.002441 0.004352 -0.005209 0.003678 0.000131 0.000049 5 C 0.000901 0.000603 -0.006007 0.006807 0.000001 -0.000107 6 C -0.005501 0.005162 -0.057402 -0.007281 0.005448 -0.005997 7 C 0.000139 -0.000121 -0.008358 -0.000698 0.000200 0.004169 8 C -0.000010 -0.000001 -0.000100 0.000139 -0.000012 0.000385 9 C 0.000000 -0.000000 -0.000014 -0.000005 -0.000001 0.000073 10 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 14 O -0.000000 0.000000 -0.000009 -0.000001 -0.000000 0.000014 15 H -0.000001 0.000000 0.000033 0.000000 0.000001 -0.000008 16 H -0.000002 0.000001 0.002960 0.001189 -0.000015 0.000560 17 H 0.003538 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-0.000236 0.004634 -0.004656 -0.000019 0.003893 -0.000138 34 H 0.005222 -0.000255 0.005919 -0.000189 -0.000076 0.000030 31 32 33 34 1 C 0.371808 -0.027149 -0.028458 -0.028907 2 C -0.057473 0.005460 -0.005161 -0.005741 3 C 0.004630 -0.000177 0.000046 0.000056 4 C 0.000648 -0.000001 -0.000020 -0.000028 5 C 0.003953 0.000109 -0.000073 0.000035 6 C -0.048215 -0.006126 0.004898 -0.005611 7 C -0.006212 0.006615 0.000068 -0.000407 8 C -0.001161 0.004100 -0.000000 0.000234 9 C -0.000058 0.000087 -0.000000 0.000004 10 C 0.000000 -0.000015 0.000000 -0.000000 11 H 0.000000 -0.000000 -0.000000 0.000000 12 H -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000000 0.000011 -0.000000 -0.000000 14 O 0.000001 -0.000016 0.000000 0.000000 15 H 0.000244 0.000051 0.000002 0.000109 16 H 0.000196 0.000028 0.000006 -0.000004 17 H -0.007598 -0.000048 0.000087 0.005709 18 C -0.000157 -0.000002 0.000002 0.000000 19 H 0.000002 -0.000000 -0.000000 0.000000 20 H -0.000004 0.000000 -0.000000 -0.000000 21 H 0.000005 -0.000000 0.000000 0.000000 22 H 0.000007 -0.000000 -0.000000 -0.000000 23 H -0.000038 0.000002 -0.000010 -0.000002 24 H -0.000123 0.000003 -0.000001 -0.000003 25 H -0.005997 -0.000044 -0.000236 0.005222 26 H -0.004883 -0.000087 0.004634 -0.000255 27 C -0.062968 -0.004896 -0.004656 0.005919 28 H 0.005714 -0.000041 -0.000019 -0.000189 29 H -0.003995 -0.000173 0.003893 -0.000076 30 H -0.005636 0.004290 -0.000138 0.000030 31 C 5.180055 0.362248 0.365505 0.363352 32 H 0.362248 0.567221 -0.029400 -0.030243 33 H 0.365505 -0.029400 0.578142 -0.030175 34 H 0.363352 -0.030243 -0.030175 0.586454 Mulliken charges: 1 1 C 0.087621 2 C -0.265364 3 C -0.304922 4 C -0.180727 5 C 0.180982 6 C -0.195378 7 C -0.060958 8 C -0.202042 9 C 0.434843 10 C -0.537898 11 H 0.167270 12 H 0.177596 13 H 0.167172 14 O -0.461417 15 H 0.123741 16 H 0.170116 17 H 0.134407 18 C -0.517150 19 H 0.151586 20 H 0.163526 21 H 0.150465 22 H 0.116187 23 H 0.148102 24 H 0.141449 25 H 0.131306 26 H 0.128591 27 C -0.466110 28 H 0.153606 29 H 0.139880 30 H 0.153592 31 C -0.453849 32 H 0.148197 33 H 0.141066 34 H 0.134516 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087621 2 C -0.005467 3 C -0.015371 4 C -0.064541 5 C 0.180982 6 C -0.060971 7 C 0.109158 8 C -0.078301 9 C 0.434843 10 C -0.025860 14 O -0.461417 18 C -0.051574 27 C -0.019032 31 C -0.030071 Electronic spatial extent (au): = 3506.3119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3992 Y= -0.3809 Z= -2.4468 Tot= 2.8443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.5353 YY= -85.4670 ZZ= -89.3526 XY= -1.1880 XZ= -9.7046 YZ= -0.4368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5829 YY= 1.6513 ZZ= -2.2343 XY= -1.1880 XZ= -9.7046 YZ= -0.4368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2675 YYY= 4.5245 ZZZ= -3.3116 XYY= 2.4173 XXY= -5.2563 XXZ= -29.2038 XZZ= -4.6380 YZZ= -1.1480 YYZ= 3.6796 XYZ= -1.9075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3145.6456 YYYY= -1062.7771 ZZZZ= -421.7817 XXXY= -24.9288 XXXZ= -98.1383 YYYX= -4.7777 YYYZ= -0.7745 ZZZX= -6.0668 ZZZY= 1.0057 XXYY= -700.9587 XXZZ= -650.4841 YYZZ= -253.3379 XXYZ= -6.4267 YYXZ= -0.4871 ZZXY= 1.7308 N-N= 9.112320424958D+02 E-N=-3.172810633472D+03 KE= 5.769459925059D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\22-Aug- 2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\a-ionone C13H20O \\0,1\C,-0.0313780152,-0.0149845088,0.0471314011\C,0.0553129722,-0.051 1408077,1.5885108457\C,1.4975414094,-0.0630625152,2.1055705865\C,2.341 7093839,0.9643080414,1.4027200003\C,1.9934206563,1.5915606225,0.271380 7609\C,0.6645195963,1.3090904051,-0.4427416703\C,0.8456776785,1.324125 2923,-1.9387832602\C,0.1725106818,2.0987363414,-2.802582854\C,0.423786 8651,2.0299413508,-4.2694814283\C,-0.4060119061,2.959796798,-5.1387523 19\H,-0.2382054214,4.005590778,-4.8502962707\H,-0.1398630692,2.8225758 494,-6.188392226\H,-1.4765738202,2.7598768807,-5.0011471954\O,1.250600 0431,1.2712070459,-4.754682308\H,-0.5777436386,2.8057071446,-2.4497634 138\H,1.5873608853,0.6471376375,-2.3618298938\H,-0.0187388063,2.137060 5861,-0.1910153622\C,2.8659520637,2.6685014892,-0.3280786632\H,3.74200 16714,2.8609750631,0.2992828281\H,3.2189638278,2.4045472659,-1.3329432 664\H,2.3116071201,3.6115600848,-0.4350731272\H,3.2940867587,1.2196296 753,1.8679577847\H,1.9435751533,-1.0626719985,1.9867649333\H,1.5070904 932,0.1304912066,3.1871782647\H,-0.460033598,0.8332019296,1.9889876465 \H,-0.4900335061,-0.9280964351,1.9618575812\C,0.6425862514,-1.26797272 51,-0.5510599704\H,1.7273534359,-1.2637652729,-0.4021430959\H,0.240382 1986,-2.1727773966,-0.0792325643\H,0.4536472924,-1.3492018214,-1.62676 43143\C,-1.5134692462,-0.000050846,-0.3663444361\H,-1.6271262439,0.077 622817,-1.4530051908\H,-2.0114563833,-0.9219440755,-0.0421917791\H,-2. 0456722196,0.8439054193,0.0905809667\\Version=ES64L-G16RevC.01\State=1 -A\HF=-582.6319149\RMSD=5.136e-09\RMSF=3.796e-06\Dipole=-0.5992432,0.4 468211,0.8327423\Quadrupole=1.2053299,3.0899791,-4.295309,-0.8914198,4 .7397918,-4.1455603\PG=C01 [X(C13H20O1)]\\@ The archive entry for this job was punched. BLACK HOLES SUCK. Job cpu time: 0 days 1 hours 31 minutes 22.1 seconds. Elapsed time: 0 days 0 hours 7 minutes 39.7 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 23:09:36 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-13362/513766/Gau-21352.chk" ---------------- a-ionone C13H20O ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0313780152,-0.0149845088,0.0471314011 C,0,0.0553129722,-0.0511408077,1.5885108457 C,0,1.4975414094,-0.0630625152,2.1055705865 C,0,2.3417093839,0.9643080414,1.4027200003 C,0,1.9934206563,1.5915606225,0.2713807609 C,0,0.6645195963,1.3090904051,-0.4427416703 C,0,0.8456776785,1.3241252923,-1.9387832602 C,0,0.1725106818,2.0987363414,-2.802582854 C,0,0.4237868651,2.0299413508,-4.2694814283 C,0,-0.4060119061,2.959796798,-5.138752319 H,0,-0.2382054214,4.005590778,-4.8502962707 H,0,-0.1398630692,2.8225758494,-6.188392226 H,0,-1.4765738202,2.7598768807,-5.0011471954 O,0,1.2506000431,1.2712070459,-4.754682308 H,0,-0.5777436386,2.8057071446,-2.4497634138 H,0,1.5873608853,0.6471376375,-2.3618298938 H,0,-0.0187388063,2.1370605861,-0.1910153622 C,0,2.8659520637,2.6685014892,-0.3280786632 H,0,3.7420016714,2.8609750631,0.2992828281 H,0,3.2189638278,2.4045472659,-1.3329432664 H,0,2.3116071201,3.6115600848,-0.4350731272 H,0,3.2940867587,1.2196296753,1.8679577847 H,0,1.9435751533,-1.0626719985,1.9867649333 H,0,1.5070904932,0.1304912066,3.1871782647 H,0,-0.460033598,0.8332019296,1.9889876465 H,0,-0.4900335061,-0.9280964351,1.9618575812 C,0,0.6425862514,-1.2679727251,-0.5510599704 H,0,1.7273534359,-1.2637652729,-0.4021430959 H,0,0.2403821986,-2.1727773966,-0.0792325643 H,0,0.4536472924,-1.3492018214,-1.6267643143 C,0,-1.5134692462,-0.000050846,-0.3663444361 H,0,-1.6271262439,0.077622817,-1.4530051908 H,0,-2.0114563833,-0.9219440755,-0.0421917791 H,0,-2.0456722196,0.8439054193,0.0905809667 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5442 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.574 calculate D2E/DX2 analytically ! ! R3 R(1,27) 1.5434 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.5388 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5322 calculate D2E/DX2 analytically ! ! R6 R(2,25) 1.0991 calculate D2E/DX2 analytically ! ! R7 R(2,26) 1.0981 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.504 calculate D2E/DX2 analytically ! ! R9 R(3,23) 1.101 calculate D2E/DX2 analytically ! ! R10 R(3,24) 1.0988 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3397 calculate D2E/DX2 analytically ! ! R12 R(4,22) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5348 calculate D2E/DX2 analytically ! ! R14 R(5,18) 1.5101 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.507 calculate D2E/DX2 analytically ! ! R16 R(6,17) 1.1026 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.3414 calculate D2E/DX2 analytically ! ! R18 R(7,16) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(8,9) 1.4899 calculate D2E/DX2 analytically ! ! R20 R(8,15) 1.0896 calculate D2E/DX2 analytically ! ! R21 R(9,10) 1.5195 calculate D2E/DX2 analytically ! ! R22 R(9,14) 1.2226 calculate D2E/DX2 analytically ! ! R23 R(10,11) 1.0977 calculate D2E/DX2 analytically ! ! R24 R(10,12) 1.0915 calculate D2E/DX2 analytically ! ! R25 R(10,13) 1.0977 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.0946 calculate D2E/DX2 analytically ! ! R27 R(18,20) 1.0973 calculate D2E/DX2 analytically ! ! R28 R(18,21) 1.0991 calculate D2E/DX2 analytically ! ! R29 R(27,28) 1.0949 calculate D2E/DX2 analytically ! ! R30 R(27,29) 1.0968 calculate D2E/DX2 analytically ! ! R31 R(27,30) 1.0952 calculate D2E/DX2 analytically ! ! R32 R(31,32) 1.0953 calculate D2E/DX2 analytically ! ! R33 R(31,33) 1.0968 calculate D2E/DX2 analytically ! ! R34 R(31,34) 1.0974 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 107.7901 calculate D2E/DX2 analytically ! ! A2 A(2,1,27) 110.0807 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 108.8147 calculate D2E/DX2 analytically ! ! A4 A(6,1,27) 111.6693 calculate D2E/DX2 analytically ! ! A5 A(6,1,31) 109.5147 calculate D2E/DX2 analytically ! ! A6 A(27,1,31) 108.925 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.9465 calculate D2E/DX2 analytically ! ! A8 A(1,2,25) 108.5741 calculate D2E/DX2 analytically ! ! A9 A(1,2,26) 109.2797 calculate D2E/DX2 analytically ! ! A10 A(3,2,25) 108.9447 calculate D2E/DX2 analytically ! ! A11 A(3,2,26) 110.2748 calculate D2E/DX2 analytically ! ! A12 A(25,2,26) 106.6081 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.4265 calculate D2E/DX2 analytically ! ! A14 A(2,3,23) 110.6082 calculate D2E/DX2 analytically ! ! A15 A(2,3,24) 109.8154 calculate D2E/DX2 analytically ! ! A16 A(4,3,23) 110.0205 calculate D2E/DX2 analytically ! ! A17 A(4,3,24) 109.5597 calculate D2E/DX2 analytically ! ! A18 A(23,3,24) 105.225 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 124.6494 calculate D2E/DX2 analytically ! ! A20 A(3,4,22) 116.7978 calculate D2E/DX2 analytically ! ! A21 A(5,4,22) 118.5433 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.1308 calculate D2E/DX2 analytically ! ! A23 A(4,5,18) 121.2604 calculate D2E/DX2 analytically ! ! A24 A(6,5,18) 116.5395 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 113.1296 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 111.7463 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 106.6584 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 110.8525 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 106.9842 calculate D2E/DX2 analytically ! ! A30 A(7,6,17) 107.0755 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 125.7813 calculate D2E/DX2 analytically ! ! A32 A(6,7,16) 117.453 calculate D2E/DX2 analytically ! ! A33 A(8,7,16) 116.7657 calculate D2E/DX2 analytically ! ! A34 A(7,8,9) 121.5157 calculate D2E/DX2 analytically ! ! A35 A(7,8,15) 120.7788 calculate D2E/DX2 analytically ! ! A36 A(9,8,15) 117.7051 calculate D2E/DX2 analytically ! ! A37 A(8,9,10) 116.2894 calculate D2E/DX2 analytically ! ! A38 A(8,9,14) 122.24 calculate D2E/DX2 analytically ! ! A39 A(10,9,14) 121.4705 calculate D2E/DX2 analytically ! ! A40 A(9,10,11) 110.4375 calculate D2E/DX2 analytically ! ! A41 A(9,10,12) 109.8795 calculate D2E/DX2 analytically ! ! A42 A(9,10,13) 110.4523 calculate D2E/DX2 analytically ! ! A43 A(11,10,12) 109.5836 calculate D2E/DX2 analytically ! ! A44 A(11,10,13) 106.8366 calculate D2E/DX2 analytically ! ! A45 A(12,10,13) 109.5999 calculate D2E/DX2 analytically ! ! A46 A(5,18,19) 111.1198 calculate D2E/DX2 analytically ! ! A47 A(5,18,20) 112.2011 calculate D2E/DX2 analytically ! ! A48 A(5,18,21) 111.046 calculate D2E/DX2 analytically ! ! A49 A(19,18,20) 108.0408 calculate D2E/DX2 analytically ! ! A50 A(19,18,21) 107.9734 calculate D2E/DX2 analytically ! ! A51 A(20,18,21) 106.2305 calculate D2E/DX2 analytically ! ! A52 A(1,27,28) 112.1347 calculate D2E/DX2 analytically ! ! A53 A(1,27,29) 110.0507 calculate D2E/DX2 analytically ! ! A54 A(1,27,30) 111.4425 calculate D2E/DX2 analytically ! ! A55 A(28,27,29) 107.9356 calculate D2E/DX2 analytically ! ! A56 A(28,27,30) 107.7451 calculate D2E/DX2 analytically ! ! A57 A(29,27,30) 107.3419 calculate D2E/DX2 analytically ! ! A58 A(1,31,32) 111.5435 calculate D2E/DX2 analytically ! ! A59 A(1,31,33) 110.4718 calculate D2E/DX2 analytically ! ! A60 A(1,31,34) 111.2655 calculate D2E/DX2 analytically ! ! A61 A(32,31,33) 107.7999 calculate D2E/DX2 analytically ! ! A62 A(32,31,34) 107.9516 calculate D2E/DX2 analytically ! ! A63 A(33,31,34) 107.6477 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -61.1033 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,25) 59.8403 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,26) 175.7522 calculate D2E/DX2 analytically ! ! D4 D(27,1,2,3) 60.9152 calculate D2E/DX2 analytically ! ! D5 D(27,1,2,25) -178.1412 calculate D2E/DX2 analytically ! ! D6 D(27,1,2,26) -62.2293 calculate D2E/DX2 analytically ! ! D7 D(31,1,2,3) -179.7857 calculate D2E/DX2 analytically ! ! D8 D(31,1,2,25) -58.8421 calculate D2E/DX2 analytically ! ! D9 D(31,1,2,26) 57.0698 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 44.1091 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 170.0618 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,17) -73.2372 calculate D2E/DX2 analytically ! ! D13 D(27,1,6,5) -76.9216 calculate D2E/DX2 analytically ! ! D14 D(27,1,6,7) 49.031 calculate D2E/DX2 analytically ! ! D15 D(27,1,6,17) 165.7321 calculate D2E/DX2 analytically ! ! D16 D(31,1,6,5) 162.3427 calculate D2E/DX2 analytically ! ! D17 D(31,1,6,7) -71.7046 calculate D2E/DX2 analytically ! ! D18 D(31,1,6,17) 44.9964 calculate D2E/DX2 analytically ! ! D19 D(2,1,27,28) -68.3731 calculate D2E/DX2 analytically ! ! D20 D(2,1,27,29) 51.783 calculate D2E/DX2 analytically ! ! D21 D(2,1,27,30) 170.7459 calculate D2E/DX2 analytically ! ! D22 D(6,1,27,28) 51.316 calculate D2E/DX2 analytically ! ! D23 D(6,1,27,29) 171.4721 calculate D2E/DX2 analytically ! ! D24 D(6,1,27,30) -69.565 calculate D2E/DX2 analytically ! ! D25 D(31,1,27,28) 172.3951 calculate D2E/DX2 analytically ! ! D26 D(31,1,27,29) -67.4488 calculate D2E/DX2 analytically ! ! D27 D(31,1,27,30) 51.5141 calculate D2E/DX2 analytically ! ! D28 D(2,1,31,32) 177.0755 calculate D2E/DX2 analytically ! ! D29 D(2,1,31,33) -63.044 calculate D2E/DX2 analytically ! ! D30 D(2,1,31,34) 56.4636 calculate D2E/DX2 analytically ! ! D31 D(6,1,31,32) 59.4816 calculate D2E/DX2 analytically ! ! D32 D(6,1,31,33) 179.3621 calculate D2E/DX2 analytically ! ! D33 D(6,1,31,34) -61.1303 calculate D2E/DX2 analytically ! ! D34 D(27,1,31,32) -62.9066 calculate D2E/DX2 analytically ! ! D35 D(27,1,31,33) 56.974 calculate D2E/DX2 analytically ! ! D36 D(27,1,31,34) 176.4815 calculate D2E/DX2 analytically ! ! D37 D(1,2,3,4) 46.1972 calculate D2E/DX2 analytically ! ! D38 D(1,2,3,23) -76.5196 calculate D2E/DX2 analytically ! ! D39 D(1,2,3,24) 167.7767 calculate D2E/DX2 analytically ! ! D40 D(25,2,3,4) -74.5357 calculate D2E/DX2 analytically ! ! D41 D(25,2,3,23) 162.7476 calculate D2E/DX2 analytically ! ! D42 D(25,2,3,24) 47.0439 calculate D2E/DX2 analytically ! ! D43 D(26,2,3,4) 168.7878 calculate D2E/DX2 analytically ! ! D44 D(26,2,3,23) 46.0711 calculate D2E/DX2 analytically ! ! D45 D(26,2,3,24) -69.6326 calculate D2E/DX2 analytically ! ! D46 D(2,3,4,5) -14.6017 calculate D2E/DX2 analytically ! ! D47 D(2,3,4,22) 164.2588 calculate D2E/DX2 analytically ! ! D48 D(23,3,4,5) 108.4515 calculate D2E/DX2 analytically ! ! D49 D(23,3,4,22) -72.688 calculate D2E/DX2 analytically ! ! D50 D(24,3,4,5) -136.3297 calculate D2E/DX2 analytically ! ! D51 D(24,3,4,22) 42.5308 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,6) -0.3685 calculate D2E/DX2 analytically ! ! D53 D(3,4,5,18) 176.4965 calculate D2E/DX2 analytically ! ! D54 D(22,4,5,6) -179.2106 calculate D2E/DX2 analytically ! ! D55 D(22,4,5,18) -2.3456 calculate D2E/DX2 analytically ! ! D56 D(4,5,6,1) -15.4331 calculate D2E/DX2 analytically ! ! D57 D(4,5,6,7) -141.8621 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,17) 101.722 calculate D2E/DX2 analytically ! ! D59 D(18,5,6,1) 167.5623 calculate D2E/DX2 analytically ! ! D60 D(18,5,6,7) 41.1333 calculate D2E/DX2 analytically ! ! D61 D(18,5,6,17) -75.2827 calculate D2E/DX2 analytically ! ! D62 D(4,5,18,19) -2.3009 calculate D2E/DX2 analytically ! ! D63 D(4,5,18,20) 118.7781 calculate D2E/DX2 analytically ! ! D64 D(4,5,18,21) -122.5041 calculate D2E/DX2 analytically ! ! D65 D(6,5,18,19) 174.7317 calculate D2E/DX2 analytically ! ! D66 D(6,5,18,20) -64.1893 calculate D2E/DX2 analytically ! ! D67 D(6,5,18,21) 54.5285 calculate D2E/DX2 analytically ! ! D68 D(1,6,7,8) 109.1911 calculate D2E/DX2 analytically ! ! D69 D(1,6,7,16) -70.7547 calculate D2E/DX2 analytically ! ! D70 D(5,6,7,8) -123.6166 calculate D2E/DX2 analytically ! ! D71 D(5,6,7,16) 56.4376 calculate D2E/DX2 analytically ! ! D72 D(17,6,7,8) -7.2571 calculate D2E/DX2 analytically ! ! D73 D(17,6,7,16) 172.7972 calculate D2E/DX2 analytically ! ! D74 D(6,7,8,9) -179.6476 calculate D2E/DX2 analytically ! ! D75 D(6,7,8,15) 0.5972 calculate D2E/DX2 analytically ! ! D76 D(16,7,8,9) 0.2985 calculate D2E/DX2 analytically ! ! D77 D(16,7,8,15) -179.4567 calculate D2E/DX2 analytically ! ! D78 D(7,8,9,10) 179.9728 calculate D2E/DX2 analytically ! ! D79 D(7,8,9,14) -0.0891 calculate D2E/DX2 analytically ! ! D80 D(15,8,9,10) -0.2648 calculate D2E/DX2 analytically ! ! D81 D(15,8,9,14) 179.6733 calculate D2E/DX2 analytically ! ! D82 D(8,9,10,11) 59.0885 calculate D2E/DX2 analytically ! ! D83 D(8,9,10,12) -179.9068 calculate D2E/DX2 analytically ! ! D84 D(8,9,10,13) -58.8723 calculate D2E/DX2 analytically ! ! D85 D(14,9,10,11) -120.8501 calculate D2E/DX2 analytically ! ! D86 D(14,9,10,12) 0.1546 calculate D2E/DX2 analytically ! ! D87 D(14,9,10,13) 121.1891 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 -0.031378 -0.014985 0.047131 2 6 0 0.055313 -0.051141 1.588511 3 6 0 1.497541 -0.063063 2.105571 4 6 0 2.341709 0.964308 1.402720 5 6 0 1.993421 1.591561 0.271381 6 6 0 0.664520 1.309090 -0.442742 7 6 0 0.845678 1.324125 -1.938783 8 6 0 0.172511 2.098736 -2.802583 9 6 0 0.423787 2.029941 -4.269481 10 6 0 -0.406012 2.959797 -5.138752 11 1 0 -0.238205 4.005591 -4.850296 12 1 0 -0.139863 2.822576 -6.188392 13 1 0 -1.476574 2.759877 -5.001147 14 8 0 1.250600 1.271207 -4.754682 15 1 0 -0.577744 2.805707 -2.449763 16 1 0 1.587361 0.647138 -2.361830 17 1 0 -0.018739 2.137061 -0.191015 18 6 0 2.865952 2.668501 -0.328079 19 1 0 3.742002 2.860975 0.299283 20 1 0 3.218964 2.404547 -1.332943 21 1 0 2.311607 3.611560 -0.435073 22 1 0 3.294087 1.219630 1.867958 23 1 0 1.943575 -1.062672 1.986765 24 1 0 1.507090 0.130491 3.187178 25 1 0 -0.460034 0.833202 1.988988 26 1 0 -0.490034 -0.928096 1.961858 27 6 0 0.642586 -1.267973 -0.551060 28 1 0 1.727353 -1.263765 -0.402143 29 1 0 0.240382 -2.172777 -0.079233 30 1 0 0.453647 -1.349202 -1.626764 31 6 0 -1.513469 -0.000051 -0.366344 32 1 0 -1.627126 0.077623 -1.453005 33 1 0 -2.011456 -0.921944 -0.042192 34 1 0 -2.045672 0.843905 0.090581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544239 0.000000 3 C 2.564581 1.532160 0.000000 4 C 2.903132 2.508638 1.504031 0.000000 5 C 2.594433 2.861741 2.519509 1.339656 0.000000 6 C 1.573983 2.519394 3.011748 2.517453 1.534841 7 C 2.550745 3.867536 4.325045 3.678753 2.504728 8 C 3.553907 4.890543 5.524405 4.865894 3.608628 9 C 4.798129 6.227580 6.795212 6.081765 4.824454 10 C 5.990247 7.384757 8.077215 7.370401 6.074445 11 H 6.339763 7.615869 8.243230 7.416574 6.085990 12 H 6.851662 8.293164 8.932963 8.199777 6.913390 13 H 5.939155 7.326124 8.204864 7.668955 6.419141 14 O 5.133729 6.588886 6.993163 6.260855 5.090748 15 H 3.806481 4.986983 5.769551 5.172580 3.935691 16 H 2.976880 4.294177 4.524392 3.852463 2.826768 17 H 2.165219 2.821422 3.523344 3.080107 2.135455 18 C 3.966913 4.355395 3.905975 2.484908 1.510121 19 H 4.751118 4.871776 4.104908 2.603025 2.160955 20 H 4.280591 4.957215 4.569001 3.213677 2.176410 21 H 4.344413 4.754065 4.540972 3.222783 2.163497 22 H 3.987279 3.490359 2.220210 1.090256 2.092635 23 H 2.959775 2.178838 1.101036 2.146688 3.160693 24 H 3.499706 2.167115 1.098831 2.139189 3.297441 25 H 2.161937 1.099102 2.156150 2.865425 3.089453 26 H 2.170326 1.098108 2.172416 3.451463 3.920960 27 C 1.543386 2.530481 3.039810 3.418677 3.267735 28 H 2.203279 2.868603 2.789826 2.932452 2.945728 29 H 2.178507 2.704988 3.287052 4.056238 4.167291 30 H 2.194838 3.490219 4.083405 4.253808 3.823865 31 C 1.538759 2.507020 3.896219 4.349940 3.903613 32 H 2.192122 3.478218 4.737806 4.969209 4.286476 33 H 2.179740 2.772909 4.202812 4.959412 4.738678 34 H 2.190197 2.731124 4.175780 4.580974 4.111684 6 7 8 9 10 6 C 0.000000 7 C 1.507045 0.000000 8 C 2.536625 1.341390 0.000000 9 C 3.901476 2.471502 1.489854 0.000000 10 C 5.091501 3.805516 2.556130 1.519483 0.000000 11 H 5.245242 4.103897 2.828058 2.163047 1.097748 12 H 5.995846 4.612572 3.476381 2.151323 1.091517 13 H 5.241004 4.102720 2.826707 2.163218 1.097728 14 O 4.351753 2.845356 2.378608 1.222586 2.396499 15 H 2.794855 2.117148 1.089574 2.217262 2.698870 16 H 2.229959 1.089667 2.074416 2.627772 4.127133 17 H 1.102607 2.112527 2.618841 4.103802 5.030604 18 C 2.589875 2.912598 3.701679 4.680447 5.825219 19 H 3.525598 3.969829 4.789973 5.707431 6.840176 20 H 2.918505 2.677096 3.396209 4.071437 5.285162 21 H 2.830958 3.105230 3.531214 4.557200 5.471275 22 H 3.501708 4.527351 5.686037 6.823737 8.112515 23 H 3.628187 4.723569 6.005749 7.142453 8.513155 24 H 3.908368 5.304499 6.444558 7.770665 8.999225 25 H 2.721102 4.168126 4.996082 6.432866 7.438414 26 H 3.481393 4.698045 5.683359 6.958063 8.095766 27 C 2.579432 2.947201 4.077384 4.975014 6.326177 28 H 2.784035 3.136207 4.414302 5.244435 6.695162 29 H 3.526391 4.006575 5.066268 5.937564 7.236013 30 H 2.917686 2.719875 3.653747 4.289925 5.624993 31 C 2.542307 3.129150 3.630798 4.807110 5.723900 32 H 2.790840 2.811496 3.024062 3.993787 4.835574 33 H 3.506965 4.099403 4.638317 5.702106 6.604566 34 H 2.801066 3.564945 3.855559 5.149277 5.874641 11 12 13 14 15 11 H 0.000000 12 H 1.788770 0.000000 13 H 1.762985 1.788932 0.000000 14 O 3.114890 2.528964 3.116787 0.000000 15 H 2.705100 3.764222 2.705468 3.318159 0.000000 16 H 4.561180 4.728468 4.562604 2.495719 3.058567 17 H 5.024785 6.037643 5.064637 4.815390 2.421057 18 C 5.645711 6.588015 6.379926 4.914938 4.047149 19 H 6.608355 7.560442 7.438972 5.854657 5.120597 20 H 5.185280 5.918771 5.969091 4.106971 3.977839 21 H 5.113805 6.303402 5.993723 5.026133 3.613409 22 H 8.085395 8.903158 8.503891 6.930935 6.012439 23 H 8.785947 9.288114 8.668346 7.167588 6.403451 24 H 9.091944 9.892477 9.102999 8.027463 6.578634 25 H 7.542484 8.421975 7.321709 6.971026 4.858718 26 H 8.414875 8.978682 7.940897 7.278643 5.780258 27 C 6.860736 7.008875 6.365351 4.948490 4.657161 28 H 7.170467 7.325664 6.899687 5.059444 5.105568 29 H 7.820763 7.900631 7.176647 5.894184 5.574411 30 H 6.288372 6.210027 5.656566 4.157589 4.359399 31 C 6.146323 6.614398 5.394438 5.339821 3.617803 32 H 5.375837 5.671914 4.450445 4.539496 3.088232 33 H 7.109352 7.436402 6.199447 6.136651 4.663402 34 H 6.138034 6.853667 5.469965 5.875762 3.529423 16 17 18 19 20 16 H 0.000000 17 H 3.084131 0.000000 18 C 3.139562 2.936436 0.000000 19 H 4.077386 3.861038 1.094574 0.000000 20 H 2.609449 3.443583 1.097288 1.773713 0.000000 21 H 3.608978 2.768434 1.099139 1.774453 1.756800 22 H 4.596930 4.006977 2.665540 2.314170 3.414007 23 H 4.686215 4.339550 4.486751 4.634322 4.966758 24 H 5.573586 4.215053 4.543680 4.559639 5.341661 25 H 4.812074 2.578217 4.449641 4.962264 5.199940 26 H 5.048881 3.775204 5.426045 5.918728 5.976528 27 C 2.799845 3.487296 4.526467 5.232367 4.553731 28 H 2.740715 3.828711 4.094461 4.643736 4.067900 29 H 3.869951 4.319067 5.513032 6.143556 5.603181 30 H 2.410601 3.799809 4.862894 5.678778 4.671610 31 C 3.743790 2.613849 5.128544 6.020673 5.395584 32 H 3.388693 2.901864 5.307152 6.296435 5.377135 33 H 4.560068 3.653845 6.063179 6.894154 6.331578 34 H 4.387706 2.420745 5.256280 6.132642 5.672602 21 22 23 24 25 21 H 0.000000 22 H 3.462737 0.000000 23 H 5.277233 2.654599 0.000000 24 H 5.087808 2.473847 1.747899 0.000000 25 H 4.612736 3.775896 3.061320 2.408120 0.000000 26 H 5.848329 4.352139 2.437454 2.571094 1.761763 27 C 5.158384 4.366952 2.859244 4.083809 3.475996 28 H 4.910319 3.711504 2.407088 3.856902 3.859979 29 H 6.154279 4.962367 2.898542 4.192736 3.715377 30 H 5.429669 5.184600 3.919130 5.145219 4.321037 31 C 5.261147 5.439883 4.314794 4.665656 2.711388 32 H 5.388740 6.045768 5.087455 5.599769 3.712185 33 H 6.276615 6.031898 4.447330 4.890462 3.100506 34 H 5.188652 5.640325 4.810888 4.766550 2.473522 26 27 28 29 30 26 H 0.000000 27 C 2.777246 0.000000 28 H 3.258524 1.094949 0.000000 29 H 2.499757 1.096841 1.772472 0.000000 30 H 3.734444 1.095188 1.768990 1.765960 0.000000 31 C 2.707252 2.508051 3.478676 2.806986 2.697854 32 H 3.737076 2.788499 3.762468 3.230966 2.528960 33 H 2.516144 2.724449 3.771618 2.576186 2.961445 34 H 3.010262 3.478285 4.349802 3.788833 3.742405 31 32 33 34 31 C 0.000000 32 H 1.095346 0.000000 33 H 1.096792 1.771225 0.000000 34 H 1.097398 1.773423 1.771165 0.000000 Stoichiometry C13H20O Framework group C1[X(C13H20O)] Deg. of freedom 96 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321040 -1.125488 -0.040005 2 6 0 -2.782413 -0.926893 -0.497852 3 6 0 -3.452068 0.288355 0.151954 4 6 0 -2.557726 1.496834 0.109045 5 6 0 -1.246774 1.464871 -0.164933 6 6 0 -0.506725 0.153540 -0.462381 7 6 0 0.871213 0.164879 0.147819 8 6 0 2.023397 -0.020607 -0.513537 9 6 0 3.337022 0.002369 0.188977 10 6 0 4.566457 -0.221747 -0.675368 11 1 0 4.627970 0.543386 -1.460121 12 1 0 5.465839 -0.185688 -0.057936 13 1 0 4.506766 -1.193402 -1.182645 14 8 0 3.429356 0.191524 1.393307 15 1 0 2.027436 -0.190072 -1.589843 16 1 0 0.943879 0.337821 1.221218 17 1 0 -0.376147 0.098281 -1.555833 18 6 0 -0.435821 2.734872 -0.264522 19 1 0 -1.067684 3.618065 -0.127369 20 1 0 0.368095 2.773036 0.481336 21 1 0 0.051822 2.815856 -1.246231 22 1 0 -3.026861 2.462509 0.298891 23 1 0 -3.734302 0.065036 1.192508 24 1 0 -4.397337 0.511821 -0.361814 25 1 0 -2.792983 -0.798924 -1.589428 26 1 0 -3.356643 -1.837919 -0.283065 27 6 0 -1.270212 -1.355458 1.485305 28 1 0 -1.545534 -0.457028 2.047386 29 1 0 -1.963885 -2.156634 1.768138 30 1 0 -0.269859 -1.659610 1.811223 31 6 0 -0.741958 -2.361397 -0.750619 32 1 0 0.312535 -2.514123 -0.496647 33 1 0 -1.291427 -3.264505 -0.458329 34 1 0 -0.816649 -2.264879 -1.841209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1434778 0.3960055 0.3378451 Standard basis: 6-31G(d) (6D, 7F) There are 250 symmetry adapted cartesian basis functions of A symmetry. There are 250 symmetry adapted basis functions of A symmetry. 250 basis functions, 472 primitive gaussians, 250 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 911.2320424958 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 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= 250 RedAO= T EigKep= 1.41D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513766/Gau-21352.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) = -582.631914941 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0099 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 250 NBasis= 250 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 250 NOA= 53 NOB= 53 NVA= 197 NVB= 197 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 35 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=1111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 1.66D+02 7.16D+00. AX will form 60 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 1.97D+01 1.53D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.38D-01 4.79D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 3.37D-04 2.09D-03. 102 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 3.45D-07 6.00D-05. 53 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.33D-10 1.50D-06. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.86D-13 4.33D-08. 1 vectors produced by pass 7 Test12= 1.04D-14 1.00D-09 XBig12= 1.76D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 567 with 105 vectors. Isotropic polarizability for W= 0.000000 139.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12669 -10.26920 -10.20353 -10.20154 -10.20000 Alpha occ. eigenvalues -- -10.19048 -10.18946 -10.18543 -10.18421 -10.18038 Alpha occ. eigenvalues -- -10.17838 -10.17775 -10.17269 -10.17170 -1.02543 Alpha occ. eigenvalues -- -0.85427 -0.79514 -0.78544 -0.75498 -0.73194 Alpha occ. eigenvalues -- -0.68737 -0.68465 -0.67193 -0.62480 -0.58158 Alpha occ. eigenvalues -- -0.55060 -0.52885 -0.49800 -0.47649 -0.46069 Alpha occ. eigenvalues -- -0.45926 -0.45115 -0.44022 -0.43506 -0.42257 Alpha occ. eigenvalues -- -0.41201 -0.40426 -0.39769 -0.39264 -0.38996 Alpha occ. eigenvalues -- -0.37900 -0.37524 -0.36164 -0.35909 -0.35594 Alpha occ. eigenvalues -- -0.35370 -0.34562 -0.31911 -0.30944 -0.30407 Alpha occ. eigenvalues -- -0.26043 -0.24091 -0.23389 Alpha virt. eigenvalues -- -0.04745 0.02550 0.06570 0.08432 0.10339 Alpha virt. eigenvalues -- 0.11589 0.11954 0.12418 0.12927 0.13846 Alpha virt. eigenvalues -- 0.14689 0.15258 0.15504 0.15980 0.16986 Alpha virt. eigenvalues -- 0.17249 0.18126 0.18673 0.18994 0.19511 Alpha virt. eigenvalues -- 0.20183 0.20943 0.21042 0.23128 0.23633 Alpha virt. eigenvalues -- 0.24022 0.24376 0.25429 0.26835 0.27381 Alpha virt. eigenvalues -- 0.28191 0.30667 0.31905 0.34862 0.37501 Alpha virt. eigenvalues -- 0.39833 0.43747 0.48472 0.50126 0.51054 Alpha virt. eigenvalues -- 0.52058 0.52340 0.54210 0.54635 0.55050 Alpha virt. eigenvalues -- 0.56717 0.58344 0.58782 0.59869 0.61478 Alpha virt. eigenvalues -- 0.62110 0.63256 0.63324 0.65371 0.67429 Alpha virt. eigenvalues -- 0.68301 0.69575 0.70118 0.70686 0.72756 Alpha virt. eigenvalues -- 0.73428 0.73919 0.74364 0.76117 0.78435 Alpha virt. eigenvalues -- 0.79482 0.81685 0.81980 0.82829 0.83606 Alpha virt. eigenvalues -- 0.84751 0.85151 0.86234 0.87171 0.88440 Alpha virt. eigenvalues -- 0.88720 0.89556 0.89744 0.90848 0.91543 Alpha virt. eigenvalues -- 0.91809 0.91863 0.93005 0.93417 0.94322 Alpha virt. eigenvalues -- 0.95978 0.96684 0.97208 0.97403 0.99211 Alpha virt. eigenvalues -- 0.99692 1.01108 1.02024 1.03185 1.05004 Alpha virt. eigenvalues -- 1.07383 1.10058 1.13217 1.16113 1.17620 Alpha virt. eigenvalues -- 1.19952 1.23927 1.26158 1.30531 1.33770 Alpha virt. eigenvalues -- 1.36048 1.37221 1.40227 1.42331 1.43596 Alpha virt. eigenvalues -- 1.46307 1.48945 1.50291 1.52522 1.56008 Alpha virt. eigenvalues -- 1.59427 1.64692 1.65760 1.67379 1.71205 Alpha virt. eigenvalues -- 1.72368 1.74329 1.75892 1.78381 1.80879 Alpha virt. eigenvalues -- 1.81839 1.82578 1.84386 1.85677 1.87088 Alpha virt. eigenvalues -- 1.88533 1.89711 1.91464 1.92341 1.92444 Alpha virt. eigenvalues -- 1.94517 1.95766 1.98034 2.00269 2.01200 Alpha virt. eigenvalues -- 2.02420 2.05069 2.09485 2.10472 2.11128 Alpha virt. eigenvalues -- 2.12692 2.14700 2.16617 2.18439 2.19298 Alpha virt. eigenvalues -- 2.22454 2.23472 2.25188 2.26709 2.27941 Alpha virt. eigenvalues -- 2.28765 2.31119 2.34455 2.36234 2.37291 Alpha virt. eigenvalues -- 2.38963 2.39903 2.40845 2.41758 2.43861 Alpha virt. eigenvalues -- 2.45860 2.50225 2.55605 2.61868 2.63165 Alpha virt. eigenvalues -- 2.64594 2.68451 2.69498 2.71898 2.73086 Alpha virt. eigenvalues -- 2.76078 2.80484 2.87175 2.93877 2.95877 Alpha virt. eigenvalues -- 2.98748 3.07022 3.13974 3.96520 4.12609 Alpha virt. eigenvalues -- 4.18371 4.18681 4.21758 4.23224 4.32173 Alpha virt. eigenvalues -- 4.33623 4.37968 4.40819 4.52700 4.54158 Alpha virt. eigenvalues -- 4.58711 4.75484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.819875 0.379614 -0.029003 -0.019098 -0.022808 0.355304 2 C 0.379614 5.081623 0.360548 -0.038766 -0.015441 -0.041587 3 C -0.029003 0.360548 5.067456 0.347680 -0.023414 -0.030962 4 C -0.019098 -0.038766 0.347680 4.987594 0.703832 -0.030376 5 C -0.022808 -0.015441 -0.023414 0.703832 4.664871 0.351701 6 C 0.355304 -0.041587 -0.030962 -0.030376 0.351701 5.149463 7 C -0.038949 0.005028 0.000254 0.001403 -0.041754 0.337439 8 C -0.001470 -0.000054 0.000006 -0.000189 -0.001539 -0.015913 9 C -0.000107 0.000002 -0.000000 0.000004 -0.000116 0.004291 10 C 0.000003 -0.000000 -0.000000 -0.000000 0.000001 -0.000118 11 H -0.000000 -0.000000 0.000000 -0.000000 -0.000000 -0.000001 12 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000001 13 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000001 14 O 0.000005 0.000000 -0.000000 0.000000 0.000005 0.000605 15 H -0.000185 -0.000020 0.000000 -0.000007 0.000121 -0.006898 16 H -0.005663 -0.000042 -0.000032 0.000684 -0.000638 -0.044550 17 H -0.035092 -0.006174 0.000996 -0.001840 -0.039577 0.354098 18 C 0.004908 -0.000221 0.008053 -0.052572 0.363190 -0.075282 19 H -0.000075 -0.000000 0.000060 -0.004706 -0.028681 0.004520 20 H -0.000149 0.000038 -0.000224 0.000099 -0.026131 -0.004437 21 H 0.000137 -0.000038 -0.000141 -0.000722 -0.034074 0.000166 22 H -0.000036 0.004547 -0.056220 0.352225 -0.033573 0.006789 23 H -0.009430 -0.029161 0.359387 -0.033041 -0.004543 0.001653 24 H 0.005033 -0.031553 0.367263 -0.032634 0.001365 0.000098 25 H -0.038193 0.368014 -0.038080 -0.002441 0.000901 -0.005501 26 H -0.033347 0.359256 -0.031841 0.004352 0.000603 0.005162 27 C 0.378078 -0.060540 -0.002832 -0.005209 -0.006007 -0.057402 28 H -0.026020 -0.006482 0.002159 0.003678 0.006807 -0.007281 29 H -0.030150 -0.005798 -0.000722 0.000131 0.000001 0.005448 30 H -0.028096 0.005486 -0.000022 0.000049 -0.000107 -0.005997 31 C 0.371808 -0.057473 0.004630 0.000648 0.003953 -0.048215 32 H -0.027149 0.005460 -0.000177 -0.000001 0.000109 -0.006126 33 H -0.028458 -0.005161 0.000046 -0.000020 -0.000073 0.004898 34 H -0.028907 -0.005741 0.000056 -0.000028 0.000035 -0.005611 7 8 9 10 11 12 1 C -0.038949 -0.001470 -0.000107 0.000003 -0.000000 -0.000000 2 C 0.005028 -0.000054 0.000002 -0.000000 -0.000000 0.000000 3 C 0.000254 0.000006 -0.000000 -0.000000 0.000000 0.000000 4 C 0.001403 -0.000189 0.000004 -0.000000 -0.000000 0.000000 5 C -0.041754 -0.001539 -0.000116 0.000001 -0.000000 -0.000000 6 C 0.337439 -0.015913 0.004291 -0.000118 -0.000001 0.000001 7 C 4.979823 0.560685 -0.002839 0.009273 -0.000345 -0.000181 8 C 0.560685 5.293584 0.293841 -0.130802 0.004007 0.005761 9 C -0.002839 0.293841 4.454649 0.323052 -0.021565 -0.018880 10 C 0.009273 -0.130802 0.323052 5.371987 0.350409 0.348043 11 H -0.000345 0.004007 -0.021565 0.350409 0.547556 -0.021566 12 H -0.000181 0.005761 -0.018880 0.348043 -0.021566 0.524293 13 H -0.000331 0.004116 -0.021628 0.350299 -0.027849 -0.021598 14 O 0.002580 -0.101465 0.597858 -0.085743 0.001416 0.006592 15 H -0.053483 0.350123 -0.036381 0.000519 0.000694 -0.000050 16 H 0.359939 -0.058503 -0.007387 0.000996 -0.000027 -0.000011 17 H -0.054352 -0.005607 0.000181 -0.000004 -0.000001 0.000000 18 C -0.004893 0.001879 -0.000059 -0.000000 0.000001 -0.000000 19 H 0.000444 0.000052 -0.000000 0.000000 0.000000 -0.000000 20 H 0.007385 -0.000662 0.000155 0.000001 -0.000000 0.000000 21 H -0.001506 0.000618 0.000000 -0.000001 0.000000 0.000000 22 H -0.000100 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000045 -0.000001 0.000000 0.000000 0.000000 0.000000 24 H -0.000006 0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 H 0.000139 -0.000010 0.000000 -0.000000 0.000000 0.000000 26 H -0.000121 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.008358 -0.000100 -0.000014 -0.000000 -0.000000 0.000000 28 H -0.000698 0.000139 -0.000005 -0.000000 0.000000 -0.000000 29 H 0.000200 -0.000012 -0.000001 0.000000 0.000000 0.000000 30 H 0.004169 0.000385 0.000073 0.000000 -0.000000 0.000000 31 C -0.006212 -0.001161 -0.000058 0.000000 0.000000 -0.000000 32 H 0.006615 0.004100 0.000087 -0.000015 -0.000000 0.000000 33 H 0.000068 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 34 H -0.000407 0.000234 0.000004 -0.000000 0.000000 -0.000000 13 14 15 16 17 18 1 C -0.000000 0.000005 -0.000185 -0.005663 -0.035092 0.004908 2 C 0.000000 0.000000 -0.000020 -0.000042 -0.006174 -0.000221 3 C 0.000000 -0.000000 0.000000 -0.000032 0.000996 0.008053 4 C -0.000000 0.000000 -0.000007 0.000684 -0.001840 -0.052572 5 C 0.000000 0.000005 0.000121 -0.000638 -0.039577 0.363190 6 C -0.000001 0.000605 -0.006898 -0.044550 0.354098 -0.075282 7 C -0.000331 0.002580 -0.053483 0.359939 -0.054352 -0.004893 8 C 0.004116 -0.101465 0.350123 -0.058503 -0.005607 0.001879 9 C -0.021628 0.597858 -0.036381 -0.007387 0.000181 -0.000059 10 C 0.350299 -0.085743 0.000519 0.000996 -0.000004 -0.000000 11 H -0.027849 0.001416 0.000694 -0.000027 -0.000001 0.000001 12 H -0.021598 0.006592 -0.000050 -0.000011 0.000000 -0.000000 13 H 0.547745 0.001428 0.000664 -0.000028 -0.000000 -0.000000 14 O 0.001428 8.018101 0.003124 0.016927 -0.000003 -0.000007 15 H 0.000664 0.003124 0.604707 0.006079 0.006715 -0.000054 16 H -0.000028 0.016927 0.006079 0.552477 0.005085 -0.001559 17 H -0.000000 -0.000003 0.006715 0.005085 0.632176 -0.001413 18 C -0.000000 -0.000007 -0.000054 -0.001559 -0.001413 5.208262 19 H -0.000000 -0.000000 -0.000000 -0.000013 -0.000122 0.360921 20 H -0.000000 0.000005 -0.000003 0.001020 -0.000218 0.359445 21 H 0.000000 0.000000 0.000165 0.000233 0.003475 0.362515 22 H -0.000000 0.000000 0.000000 -0.000007 -0.000219 -0.015245 23 H 0.000000 -0.000000 -0.000000 -0.000014 -0.000086 -0.000207 24 H 0.000000 0.000000 0.000000 0.000001 0.000098 -0.000149 25 H 0.000000 -0.000000 -0.000001 -0.000002 0.003538 -0.000087 26 H -0.000000 0.000000 0.000000 0.000001 -0.000206 0.000008 27 C 0.000000 -0.000009 0.000033 0.002960 0.006096 0.000054 28 H 0.000000 -0.000001 0.000000 0.001189 0.000106 -0.000184 29 H 0.000000 -0.000000 0.000001 -0.000015 -0.000137 0.000003 30 H -0.000000 0.000014 -0.000008 0.000560 -0.000070 0.000001 31 C -0.000000 0.000001 0.000244 0.000196 -0.007598 -0.000157 32 H 0.000011 -0.000016 0.000051 0.000028 -0.000048 -0.000002 33 H -0.000000 0.000000 0.000002 0.000006 0.000087 0.000002 34 H -0.000000 0.000000 0.000109 -0.000004 0.005709 0.000000 19 20 21 22 23 24 1 C -0.000075 -0.000149 0.000137 -0.000036 -0.009430 0.005033 2 C -0.000000 0.000038 -0.000038 0.004547 -0.029161 -0.031553 3 C 0.000060 -0.000224 -0.000141 -0.056220 0.359387 0.367263 4 C -0.004706 0.000099 -0.000722 0.352225 -0.033041 -0.032634 5 C -0.028681 -0.026131 -0.034074 -0.033573 -0.004543 0.001365 6 C 0.004520 -0.004437 0.000166 0.006789 0.001653 0.000098 7 C 0.000444 0.007385 -0.001506 -0.000100 0.000045 -0.000006 8 C 0.000052 -0.000662 0.000618 -0.000000 -0.000001 0.000000 9 C -0.000000 0.000155 0.000000 -0.000000 0.000000 0.000000 10 C 0.000000 0.000001 -0.000001 0.000000 0.000000 -0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 13 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 14 O -0.000000 0.000005 0.000000 0.000000 -0.000000 0.000000 15 H -0.000000 -0.000003 0.000165 0.000000 -0.000000 0.000000 16 H -0.000013 0.001020 0.000233 -0.000007 -0.000014 0.000001 17 H -0.000122 -0.000218 0.003475 -0.000219 -0.000086 0.000098 18 C 0.360921 0.359445 0.362515 -0.015245 -0.000207 -0.000149 19 H 0.563142 -0.027332 -0.027748 0.007957 -0.000003 -0.000011 20 H -0.027332 0.564470 -0.037261 0.000276 0.000026 -0.000003 21 H -0.027748 -0.037261 0.583549 0.000162 -0.000007 0.000016 22 H 0.007957 0.000276 0.000162 0.619086 0.001688 -0.003288 23 H -0.000003 0.000026 -0.000007 0.001688 0.600414 -0.040866 24 H -0.000011 -0.000003 0.000016 -0.003288 -0.040866 0.600876 25 H -0.000000 0.000003 -0.000011 -0.000027 0.005477 -0.006409 26 H -0.000000 0.000000 -0.000001 -0.000149 -0.004562 -0.001254 27 C -0.000001 0.000053 -0.000004 -0.000035 0.005794 0.000028 28 H 0.000009 -0.000074 0.000009 -0.000024 -0.000943 0.000105 29 H -0.000000 -0.000000 0.000000 -0.000002 0.000387 -0.000034 30 H -0.000000 -0.000002 -0.000000 0.000002 -0.000061 -0.000001 31 C 0.000002 -0.000004 0.000005 0.000007 -0.000038 -0.000123 32 H -0.000000 0.000000 -0.000000 -0.000000 0.000002 0.000003 33 H -0.000000 -0.000000 0.000000 -0.000000 -0.000010 -0.000001 34 H 0.000000 -0.000000 0.000000 -0.000000 -0.000002 -0.000003 25 26 27 28 29 30 1 C -0.038193 -0.033347 0.378078 -0.026020 -0.030150 -0.028096 2 C 0.368014 0.359256 -0.060540 -0.006482 -0.005798 0.005486 3 C -0.038080 -0.031841 -0.002832 0.002159 -0.000722 -0.000022 4 C -0.002441 0.004352 -0.005209 0.003678 0.000131 0.000049 5 C 0.000901 0.000603 -0.006007 0.006807 0.000001 -0.000107 6 C -0.005501 0.005162 -0.057402 -0.007281 0.005448 -0.005997 7 C 0.000139 -0.000121 -0.008358 -0.000698 0.000200 0.004169 8 C -0.000010 -0.000001 -0.000100 0.000139 -0.000012 0.000385 9 C 0.000000 -0.000000 -0.000014 -0.000005 -0.000001 0.000073 10 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 11 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 12 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 14 O -0.000000 0.000000 -0.000009 -0.000001 -0.000000 0.000014 15 H -0.000001 0.000000 0.000033 0.000000 0.000001 -0.000008 16 H -0.000002 0.000001 0.002960 0.001189 -0.000015 0.000560 17 H 0.003538 -0.000206 0.006096 0.000106 -0.000137 -0.000070 18 C -0.000087 0.000008 0.000054 -0.000184 0.000003 0.000001 19 H -0.000000 -0.000000 -0.000001 0.000009 -0.000000 -0.000000 20 H 0.000003 0.000000 0.000053 -0.000074 -0.000000 -0.000002 21 H -0.000011 -0.000001 -0.000004 0.000009 0.000000 -0.000000 22 H -0.000027 -0.000149 -0.000035 -0.000024 -0.000002 0.000002 23 H 0.005477 -0.004562 0.005794 -0.000943 0.000387 -0.000061 24 H -0.006409 -0.001254 0.000028 0.000105 -0.000034 -0.000001 25 H 0.612197 -0.036015 0.006532 -0.000096 -0.000004 -0.000173 26 H -0.036015 0.612420 -0.007067 -0.000260 0.005100 -0.000079 27 C 0.006532 -0.007067 5.180297 0.365154 0.366035 0.369176 28 H -0.000096 -0.000260 0.365154 0.563515 -0.029591 -0.030286 29 H -0.000004 0.005100 0.366035 -0.029591 0.579588 -0.029958 30 H -0.000173 -0.000079 0.369176 -0.030286 -0.029958 0.562809 31 C -0.005997 -0.004883 -0.062968 0.005714 -0.003995 -0.005636 32 H -0.000044 -0.000087 -0.004896 -0.000041 -0.000173 0.004290 33 H -0.000236 0.004634 -0.004656 -0.000019 0.003893 -0.000138 34 H 0.005222 -0.000255 0.005919 -0.000189 -0.000076 0.000030 31 32 33 34 1 C 0.371808 -0.027149 -0.028458 -0.028907 2 C -0.057473 0.005460 -0.005161 -0.005741 3 C 0.004630 -0.000177 0.000046 0.000056 4 C 0.000648 -0.000001 -0.000020 -0.000028 5 C 0.003953 0.000109 -0.000073 0.000035 6 C -0.048215 -0.006126 0.004898 -0.005611 7 C -0.006212 0.006615 0.000068 -0.000407 8 C -0.001161 0.004100 -0.000000 0.000234 9 C -0.000058 0.000087 -0.000000 0.000004 10 C 0.000000 -0.000015 0.000000 -0.000000 11 H 0.000000 -0.000000 -0.000000 0.000000 12 H -0.000000 0.000000 -0.000000 -0.000000 13 H -0.000000 0.000011 -0.000000 -0.000000 14 O 0.000001 -0.000016 0.000000 0.000000 15 H 0.000244 0.000051 0.000002 0.000109 16 H 0.000196 0.000028 0.000006 -0.000004 17 H -0.007598 -0.000048 0.000087 0.005709 18 C -0.000157 -0.000002 0.000002 0.000000 19 H 0.000002 -0.000000 -0.000000 0.000000 20 H -0.000004 0.000000 -0.000000 -0.000000 21 H 0.000005 -0.000000 0.000000 0.000000 22 H 0.000007 -0.000000 -0.000000 -0.000000 23 H -0.000038 0.000002 -0.000010 -0.000002 24 H -0.000123 0.000003 -0.000001 -0.000003 25 H -0.005997 -0.000044 -0.000236 0.005222 26 H -0.004883 -0.000087 0.004634 -0.000255 27 C -0.062968 -0.004896 -0.004656 0.005919 28 H 0.005714 -0.000041 -0.000019 -0.000189 29 H -0.003995 -0.000173 0.003893 -0.000076 30 H -0.005636 0.004290 -0.000138 0.000030 31 C 5.180055 0.362248 0.365505 0.363352 32 H 0.362248 0.567221 -0.029400 -0.030243 33 H 0.365505 -0.029400 0.578142 -0.030175 34 H 0.363352 -0.030243 -0.030175 0.586454 Mulliken charges: 1 1 C 0.087621 2 C -0.265364 3 C -0.304922 4 C -0.180728 5 C 0.180982 6 C -0.195378 7 C -0.060957 8 C -0.202042 9 C 0.434843 10 C -0.537898 11 H 0.167270 12 H 0.177596 13 H 0.167172 14 O -0.461417 15 H 0.123741 16 H 0.170115 17 H 0.134407 18 C -0.517150 19 H 0.151586 20 H 0.163526 21 H 0.150465 22 H 0.116187 23 H 0.148102 24 H 0.141449 25 H 0.131306 26 H 0.128591 27 C -0.466109 28 H 0.153606 29 H 0.139880 30 H 0.153592 31 C -0.453849 32 H 0.148197 33 H 0.141066 34 H 0.134516 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.087621 2 C -0.005467 3 C -0.015371 4 C -0.064541 5 C 0.180982 6 C -0.060971 7 C 0.109158 8 C -0.078301 9 C 0.434843 10 C -0.025860 14 O -0.461417 18 C -0.051574 27 C -0.019032 31 C -0.030070 APT charges: 1 1 C 0.116400 2 C 0.084198 3 C 0.114957 4 C -0.029917 5 C 0.056769 6 C 0.018818 7 C 0.189646 8 C -0.428973 9 C 0.992418 10 C -0.119770 11 H 0.007479 12 H 0.000898 13 H 0.007573 14 O -0.691769 15 H 0.013604 16 H 0.045632 17 H -0.069780 18 C 0.046678 19 H -0.024734 20 H -0.018655 21 H -0.024247 22 H -0.028831 23 H -0.049603 24 H -0.056807 25 H -0.044686 26 H -0.061784 27 C 0.026062 28 H -0.006699 29 H -0.025792 30 H -0.012477 31 C 0.042280 32 H -0.012731 33 H -0.028089 34 H -0.028065 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.116400 2 C -0.022272 3 C 0.008547 4 C -0.058749 5 C 0.056769 6 C -0.050963 7 C 0.235278 8 C -0.415370 9 C 0.992418 10 C -0.103821 14 O -0.691769 18 C -0.020958 27 C -0.018906 31 C -0.026605 Electronic spatial extent (au): = 3506.3119 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3992 Y= -0.3809 Z= -2.4468 Tot= 2.8443 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.5354 YY= -85.4670 ZZ= -89.3525 XY= -1.1880 XZ= -9.7046 YZ= -0.4368 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5829 YY= 1.6513 ZZ= -2.2343 XY= -1.1880 XZ= -9.7046 YZ= -0.4368 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.2674 YYY= 4.5245 ZZZ= -3.3116 XYY= 2.4173 XXY= -5.2563 XXZ= -29.2038 XZZ= -4.6381 YZZ= -1.1480 YYZ= 3.6796 XYZ= -1.9075 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3145.6455 YYYY= -1062.7771 ZZZZ= -421.7817 XXXY= -24.9288 XXXZ= -98.1384 YYYX= -4.7776 YYYZ= -0.7745 ZZZX= -6.0668 ZZZY= 1.0057 XXYY= -700.9586 XXZZ= -650.4840 YYZZ= -253.3379 XXYZ= -6.4267 YYXZ= -0.4871 ZZXY= 1.7308 N-N= 9.112320424958D+02 E-N=-3.172810636990D+03 KE= 5.769459937400D+02 Exact polarizability: 185.761 -0.476 120.537 -7.646 2.577 111.754 Approx polarizability: 246.602 -0.835 161.632 -12.440 5.862 183.801 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 --- -1.9943 -0.0008 -0.0005 0.0007 1.9470 4.5088 Low frequencies --- 36.8355 45.9169 66.5913 Diagonal vibrational polarizability: 19.5017125 60.8337578 5.3266020 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 -- 36.8291 45.9150 66.5910 Red. masses -- 3.2784 3.2089 4.9188 Frc consts -- 0.0026 0.0040 0.0129 IR Inten -- 2.2302 0.4513 1.9912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.04 0.02 0.02 0.03 -0.08 -0.06 -0.02 2 6 -0.02 0.01 -0.02 0.05 -0.03 -0.09 -0.06 0.05 -0.04 3 6 -0.01 0.04 -0.09 -0.04 -0.04 -0.17 0.00 0.08 -0.02 4 6 0.03 0.02 -0.06 -0.05 -0.02 -0.06 0.08 0.02 0.03 5 6 0.04 -0.02 -0.00 -0.03 0.01 0.06 0.08 -0.06 0.04 6 6 0.01 -0.05 0.02 0.00 0.03 0.05 0.00 -0.10 0.02 7 6 0.01 -0.08 0.02 0.01 0.03 0.03 0.00 -0.13 0.02 8 6 0.01 0.02 -0.01 -0.01 0.01 -0.00 0.01 -0.05 0.01 9 6 0.02 0.02 -0.03 0.02 -0.02 -0.06 0.02 0.12 -0.01 10 6 0.02 0.28 -0.09 -0.03 -0.14 -0.09 0.01 0.02 0.01 11 1 -0.06 0.44 0.06 -0.02 -0.20 -0.15 -0.06 -0.16 -0.17 12 1 0.03 0.25 -0.10 -0.00 -0.15 -0.13 0.03 0.22 -0.02 13 1 0.10 0.38 -0.27 -0.10 -0.18 -0.02 0.07 -0.10 0.23 14 8 0.02 -0.17 0.00 0.08 0.05 -0.07 0.03 0.35 -0.05 15 1 -0.00 0.12 -0.02 -0.05 0.00 -0.00 0.01 -0.06 0.01 16 1 0.01 -0.16 0.03 0.04 0.03 0.03 0.00 -0.13 0.02 17 1 0.01 -0.07 0.03 -0.00 0.04 0.05 0.01 -0.08 0.02 18 6 0.08 -0.05 0.03 -0.04 0.03 0.21 0.17 -0.11 0.10 19 1 0.10 -0.03 -0.00 -0.06 0.01 0.21 0.21 -0.07 0.09 20 1 0.04 -0.07 0.07 -0.10 -0.01 0.29 0.14 -0.17 0.13 21 1 0.13 -0.07 0.06 0.05 0.10 0.26 0.21 -0.12 0.12 22 1 0.05 0.03 -0.09 -0.08 -0.04 -0.05 0.14 0.04 0.05 23 1 -0.08 0.08 -0.10 -0.16 -0.04 -0.21 -0.03 0.07 -0.03 24 1 0.02 0.06 -0.15 0.02 -0.05 -0.29 0.03 0.15 -0.03 25 1 0.03 -0.03 -0.03 0.14 -0.06 -0.10 -0.04 0.07 -0.03 26 1 -0.05 0.03 -0.02 0.06 -0.04 -0.12 -0.12 0.08 -0.06 27 6 -0.11 0.04 0.05 -0.09 0.08 0.04 -0.11 -0.09 -0.03 28 1 -0.10 0.07 0.01 -0.17 0.09 -0.01 -0.08 -0.09 -0.01 29 1 -0.14 0.08 0.06 -0.08 0.06 0.02 -0.15 -0.07 -0.05 30 1 -0.13 0.02 0.10 -0.10 0.13 0.13 -0.13 -0.15 -0.02 31 6 -0.04 -0.06 0.11 0.10 0.01 0.12 -0.15 -0.07 -0.04 32 1 -0.06 -0.08 0.16 0.08 0.02 0.22 -0.16 -0.14 -0.04 33 1 -0.08 -0.03 0.12 0.08 0.01 0.09 -0.20 -0.05 -0.07 34 1 0.01 -0.09 0.11 0.20 -0.02 0.11 -0.13 -0.05 -0.04 4 5 6 A A A Frequencies -- 116.3931 120.0483 148.1898 Red. masses -- 3.8951 1.0831 2.7695 Frc consts -- 0.0311 0.0092 0.0358 IR Inten -- 1.6387 0.0444 0.0100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.01 -0.02 0.01 2 6 0.00 0.03 -0.03 0.00 -0.00 0.00 -0.01 -0.00 -0.00 3 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.02 4 6 -0.02 0.02 -0.04 -0.00 0.00 0.00 0.02 -0.01 0.01 5 6 -0.02 0.01 -0.01 -0.00 0.01 0.00 0.01 -0.02 -0.00 6 6 0.02 0.01 0.11 -0.00 0.01 -0.01 0.00 -0.03 0.00 7 6 -0.01 0.02 0.21 0.00 0.01 -0.01 0.00 -0.03 0.00 8 6 -0.03 0.01 0.19 -0.00 -0.03 -0.00 0.03 0.34 -0.06 9 6 0.05 0.00 0.04 -0.00 -0.01 -0.00 0.01 0.10 -0.02 10 6 -0.08 -0.01 -0.15 0.01 0.03 -0.00 0.00 -0.10 0.02 11 1 -0.24 -0.05 -0.21 -0.29 -0.32 -0.36 0.06 -0.26 -0.13 12 1 0.02 0.05 -0.31 0.04 0.57 -0.08 -0.00 -0.07 0.02 13 1 -0.14 -0.04 -0.08 0.27 -0.23 0.46 -0.07 -0.20 0.21 14 8 0.22 -0.01 0.03 -0.01 -0.05 0.01 -0.01 -0.07 0.01 15 1 -0.10 0.01 0.19 0.00 -0.05 -0.00 0.05 0.66 -0.11 16 1 -0.05 0.03 0.21 0.00 0.03 -0.01 -0.02 -0.36 0.06 17 1 0.13 0.01 0.13 -0.01 0.01 -0.01 0.00 -0.03 0.00 18 6 -0.04 0.02 -0.17 -0.01 0.01 0.01 0.02 -0.03 -0.05 19 1 -0.06 0.02 -0.27 -0.01 0.01 0.02 0.03 -0.02 -0.07 20 1 -0.03 0.13 -0.20 -0.01 0.01 0.01 0.02 -0.01 -0.05 21 1 -0.07 -0.10 -0.19 -0.01 0.02 0.01 0.02 -0.07 -0.05 22 1 -0.05 0.03 -0.15 -0.01 -0.00 0.01 0.02 -0.01 0.00 23 1 0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.02 -0.02 0.02 24 1 -0.02 -0.01 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.04 25 1 0.04 0.08 -0.03 0.00 -0.00 0.00 0.00 0.02 -0.00 26 1 -0.01 0.02 -0.09 0.01 -0.00 0.00 -0.02 -0.00 -0.02 27 6 -0.08 -0.13 -0.01 0.01 0.01 -0.00 -0.05 -0.02 0.01 28 1 -0.12 -0.18 0.05 0.01 0.01 -0.00 0.02 0.00 0.01 29 1 -0.07 -0.17 -0.11 0.02 0.01 0.00 -0.12 0.04 -0.00 30 1 -0.08 -0.13 0.01 0.01 0.02 -0.00 -0.08 -0.11 0.03 31 6 0.01 0.04 -0.07 0.01 0.01 0.00 -0.02 -0.03 0.02 32 1 0.00 0.02 -0.05 0.01 0.01 0.00 -0.01 -0.03 0.02 33 1 -0.00 0.02 -0.16 0.01 0.01 0.00 -0.01 -0.03 0.04 34 1 0.05 0.13 -0.07 0.01 0.00 0.00 -0.01 -0.05 0.02 7 8 9 A A A Frequencies -- 170.6342 208.8769 210.8082 Red. masses -- 1.7199 1.4624 2.2775 Frc consts -- 0.0295 0.0376 0.0596 IR Inten -- 0.3840 0.1212 0.6286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.01 0.04 -0.03 0.01 -0.02 2 6 0.02 0.04 -0.10 0.00 -0.03 0.06 -0.06 -0.03 0.04 3 6 0.01 -0.03 0.03 -0.01 0.05 -0.07 -0.06 0.00 -0.03 4 6 0.02 -0.04 0.13 0.01 0.03 -0.05 -0.04 -0.02 -0.07 5 6 0.01 -0.01 0.04 0.02 0.02 0.02 -0.03 -0.02 -0.04 6 6 0.01 0.00 -0.01 -0.01 -0.00 0.03 0.01 -0.01 -0.05 7 6 0.01 -0.02 -0.01 -0.01 -0.00 0.01 0.01 -0.00 -0.00 8 6 0.02 -0.03 -0.01 -0.03 0.02 -0.02 0.06 0.03 0.05 9 6 0.02 -0.01 -0.00 -0.03 0.01 -0.01 0.08 0.01 0.04 10 6 0.03 0.01 0.01 -0.03 -0.00 -0.00 0.05 -0.01 -0.00 11 1 0.03 0.02 0.02 -0.02 -0.01 -0.01 0.04 -0.01 -0.01 12 1 0.02 0.01 0.02 -0.03 -0.01 0.00 0.07 -0.02 -0.03 13 1 0.05 0.01 -0.00 -0.04 -0.00 0.00 0.03 -0.01 0.00 14 8 0.01 0.01 -0.01 -0.05 -0.00 -0.01 0.14 -0.01 0.04 15 1 0.02 -0.04 -0.01 -0.04 0.04 -0.02 0.09 0.04 0.05 16 1 0.01 -0.01 -0.01 0.01 -0.02 0.01 -0.04 -0.01 0.00 17 1 0.00 0.02 -0.01 -0.02 -0.01 0.03 0.03 -0.01 -0.05 18 6 -0.05 0.02 -0.07 0.04 -0.00 -0.00 -0.07 0.02 0.07 19 1 -0.01 -0.01 0.32 0.14 -0.00 0.42 -0.06 -0.03 0.44 20 1 0.26 -0.08 -0.40 0.33 -0.20 -0.31 0.10 -0.15 -0.11 21 1 -0.46 0.17 -0.27 -0.33 0.19 -0.18 -0.31 0.28 -0.03 22 1 0.03 -0.05 0.21 0.01 0.04 -0.07 -0.02 -0.01 -0.06 23 1 0.00 -0.15 0.00 -0.11 0.12 -0.09 -0.07 0.07 -0.02 24 1 0.02 0.03 0.05 0.05 0.03 -0.18 -0.05 -0.01 -0.05 25 1 0.08 0.17 -0.08 -0.01 -0.15 0.05 -0.11 -0.12 0.03 26 1 0.01 0.02 -0.23 -0.01 0.00 0.16 -0.02 -0.02 0.14 27 6 -0.11 0.05 -0.01 0.04 -0.08 0.03 0.08 0.07 -0.02 28 1 -0.07 0.09 -0.05 -0.14 -0.17 0.08 0.24 0.14 -0.05 29 1 -0.18 0.11 -0.03 0.19 -0.23 -0.03 0.01 0.17 0.10 30 1 -0.14 -0.01 0.05 0.10 0.09 0.03 0.07 -0.03 -0.09 31 6 0.02 -0.02 0.05 0.04 0.03 -0.01 -0.15 -0.04 -0.04 32 1 0.00 -0.02 0.12 0.02 -0.01 0.04 -0.09 -0.01 -0.24 33 1 -0.01 -0.00 0.05 0.00 0.01 -0.12 -0.08 -0.02 0.15 34 1 0.09 -0.05 0.04 0.11 0.11 -0.01 -0.38 -0.13 -0.03 10 11 12 A A A Frequencies -- 227.4002 259.4408 275.5598 Red. masses -- 2.1700 1.2747 1.2936 Frc consts -- 0.0661 0.0506 0.0579 IR Inten -- 0.7697 1.0093 0.7817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.01 0.00 -0.03 -0.01 0.00 -0.02 2 6 -0.03 0.01 0.04 -0.00 -0.01 0.00 -0.01 0.00 -0.01 3 6 -0.06 0.02 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.03 4 6 -0.04 0.00 -0.01 0.01 -0.02 0.02 0.02 -0.02 0.10 5 6 -0.03 0.01 0.04 0.00 -0.01 -0.03 0.00 -0.02 0.01 6 6 0.00 0.01 0.05 0.00 -0.00 -0.05 -0.01 -0.00 -0.04 7 6 0.07 -0.00 -0.04 -0.02 0.02 -0.01 -0.01 0.04 -0.02 8 6 0.07 -0.01 -0.07 -0.00 0.02 0.03 0.01 0.02 0.02 9 6 0.08 -0.01 -0.04 -0.01 0.01 0.03 0.01 0.01 0.02 10 6 0.17 -0.00 0.07 -0.05 -0.00 -0.02 -0.02 -0.00 -0.01 11 1 0.25 -0.01 0.07 -0.08 -0.00 -0.03 -0.03 -0.01 -0.02 12 1 0.09 0.02 0.18 -0.01 -0.02 -0.08 0.00 -0.02 -0.04 13 1 0.25 -0.01 0.07 -0.10 -0.00 -0.02 -0.05 -0.00 -0.00 14 8 0.04 -0.01 -0.04 0.02 -0.00 0.03 0.03 -0.01 0.03 15 1 0.07 -0.02 -0.06 0.02 0.01 0.03 0.03 -0.02 0.02 16 1 0.12 0.01 -0.05 -0.06 0.03 -0.01 -0.04 0.10 -0.03 17 1 -0.05 0.01 0.04 0.02 -0.00 -0.05 -0.01 -0.00 -0.04 18 6 -0.10 0.04 -0.03 0.01 -0.02 0.02 0.02 -0.03 -0.02 19 1 -0.17 0.02 -0.17 0.02 -0.01 0.04 0.03 -0.01 -0.11 20 1 -0.16 0.18 0.03 0.00 -0.05 0.03 -0.01 0.00 0.02 21 1 -0.03 -0.03 0.00 0.03 0.01 0.03 0.07 -0.11 -0.00 22 1 -0.05 0.01 -0.08 0.02 -0.02 0.06 0.05 -0.02 0.19 23 1 -0.10 0.04 -0.02 0.04 -0.02 0.03 -0.15 -0.02 -0.07 24 1 -0.03 0.01 -0.05 -0.00 -0.01 0.05 0.04 0.08 -0.12 25 1 -0.03 -0.01 0.03 -0.04 -0.02 -0.00 -0.01 -0.01 -0.01 26 1 -0.03 0.01 0.05 0.01 -0.01 0.03 -0.02 0.00 -0.01 27 6 -0.07 -0.07 0.03 0.04 0.07 -0.03 0.01 0.03 -0.02 28 1 -0.33 -0.18 0.07 -0.04 0.06 -0.06 -0.44 -0.10 -0.04 29 1 0.11 -0.27 -0.08 0.13 0.01 0.02 0.36 -0.30 -0.07 30 1 -0.01 0.15 0.08 0.08 0.18 -0.02 0.13 0.48 0.04 31 6 -0.06 0.02 -0.01 -0.03 -0.04 0.00 -0.02 -0.02 0.01 32 1 -0.14 -0.17 0.18 -0.18 -0.37 0.41 0.04 0.10 -0.15 33 1 -0.26 0.06 -0.24 -0.40 0.07 -0.37 0.11 -0.04 0.21 34 1 0.17 0.18 -0.01 0.44 0.16 -0.01 -0.21 -0.15 0.02 13 14 15 A A A Frequencies -- 295.4199 300.0295 338.6065 Red. masses -- 2.0878 2.2471 2.3068 Frc consts -- 0.1074 0.1192 0.1558 IR Inten -- 1.0067 0.4115 2.2306 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.03 -0.03 0.02 -0.00 -0.01 -0.02 -0.03 2 6 0.07 0.03 -0.04 -0.06 -0.06 0.06 -0.05 -0.07 0.08 3 6 -0.02 0.02 -0.14 -0.09 -0.00 -0.05 0.04 0.05 -0.03 4 6 0.02 -0.01 0.11 -0.02 -0.04 0.08 0.11 -0.00 0.07 5 6 0.01 -0.00 0.09 -0.02 -0.04 0.07 0.08 0.04 -0.03 6 6 0.02 0.00 0.05 -0.03 -0.01 0.01 0.01 -0.01 -0.08 7 6 0.01 0.02 0.03 -0.01 -0.06 -0.00 -0.02 -0.11 -0.04 8 6 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.02 -0.02 0.00 9 6 -0.02 0.00 -0.01 0.02 -0.01 0.00 -0.00 -0.01 0.04 10 6 -0.02 0.00 -0.00 0.03 0.00 0.01 -0.05 0.00 -0.02 11 1 -0.03 -0.00 -0.01 0.05 0.00 0.02 -0.11 0.01 -0.02 12 1 -0.02 -0.00 -0.01 0.02 0.01 0.03 0.00 -0.00 -0.10 13 1 -0.03 0.00 -0.00 0.06 0.00 0.01 -0.09 0.01 -0.03 14 8 -0.05 -0.00 -0.01 0.04 0.01 -0.00 0.02 0.02 0.03 15 1 -0.04 -0.01 -0.00 0.02 0.04 -0.00 0.08 0.07 -0.01 16 1 0.05 0.03 0.02 -0.01 -0.12 0.01 -0.07 -0.21 -0.02 17 1 0.01 0.03 0.05 -0.05 0.04 0.01 -0.00 -0.03 -0.08 18 6 -0.04 0.02 -0.05 0.05 -0.11 -0.05 -0.08 0.17 0.00 19 1 -0.10 0.01 -0.24 0.13 -0.03 -0.16 -0.28 0.04 -0.08 20 1 -0.07 0.21 -0.04 0.06 -0.08 -0.07 -0.17 0.35 0.08 21 1 -0.02 -0.12 -0.05 0.05 -0.28 -0.07 -0.01 0.25 0.04 22 1 0.02 -0.01 0.14 -0.00 -0.03 0.11 0.12 -0.02 0.17 23 1 -0.30 -0.02 -0.22 -0.29 0.02 -0.10 -0.15 0.12 -0.07 24 1 0.12 0.10 -0.37 0.02 0.06 -0.22 0.13 0.15 -0.17 25 1 0.19 0.03 -0.05 -0.13 -0.20 0.04 -0.19 -0.28 0.06 26 1 0.04 0.03 -0.12 -0.01 -0.06 0.20 -0.04 -0.02 0.32 27 6 0.14 -0.03 0.03 -0.01 0.12 0.01 -0.05 -0.04 -0.03 28 1 0.38 0.03 0.06 0.15 0.23 -0.08 -0.01 -0.04 -0.01 29 1 0.02 0.11 0.12 -0.13 0.27 0.12 -0.13 0.01 -0.08 30 1 0.12 -0.22 -0.10 -0.05 0.00 0.02 -0.10 -0.14 0.01 31 6 -0.10 -0.06 0.00 0.08 0.14 -0.10 0.06 -0.02 0.02 32 1 -0.12 -0.22 -0.01 0.08 0.19 -0.06 0.06 0.05 0.09 33 1 -0.23 0.02 0.00 0.14 0.05 -0.28 0.10 -0.04 0.03 34 1 -0.11 -0.05 0.01 0.15 0.30 -0.09 0.12 -0.06 0.01 16 17 18 A A A Frequencies -- 344.9742 376.7640 407.1941 Red. masses -- 2.3639 2.4976 2.8143 Frc consts -- 0.1657 0.2089 0.2749 IR Inten -- 0.8022 0.0305 0.5468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.05 -0.02 0.05 -0.01 -0.02 -0.11 2 6 -0.04 0.01 0.02 0.06 -0.09 0.06 -0.06 -0.10 0.02 3 6 -0.05 0.04 -0.02 0.06 -0.06 -0.01 0.03 -0.01 -0.00 4 6 -0.03 0.04 0.06 0.07 -0.06 0.01 0.01 0.02 0.02 5 6 -0.06 0.01 -0.05 0.05 -0.01 -0.03 0.02 0.06 0.05 6 6 -0.06 0.02 -0.07 0.05 0.00 0.01 -0.00 0.05 0.04 7 6 -0.03 0.18 -0.10 0.04 0.18 -0.01 -0.05 0.07 0.17 8 6 0.01 0.02 0.00 0.01 0.03 -0.01 -0.11 0.02 0.06 9 6 0.03 0.02 0.02 -0.01 0.03 -0.00 -0.02 -0.01 -0.10 10 6 0.02 -0.00 0.01 -0.03 -0.00 -0.02 0.10 0.00 0.05 11 1 0.04 -0.01 0.00 -0.03 -0.02 -0.03 0.28 -0.01 0.06 12 1 0.02 -0.01 0.01 -0.01 -0.03 -0.05 -0.06 0.04 0.28 13 1 0.01 -0.01 0.02 -0.08 -0.01 -0.00 0.27 -0.02 0.07 14 8 0.08 -0.03 0.02 -0.05 -0.02 0.01 0.00 -0.02 -0.10 15 1 0.06 -0.18 0.03 -0.02 -0.19 0.02 -0.28 -0.01 0.07 16 1 -0.08 0.37 -0.13 0.07 0.40 -0.05 -0.05 0.12 0.15 17 1 -0.11 -0.03 -0.08 0.05 -0.07 0.01 0.13 0.14 0.05 18 6 0.06 -0.06 0.00 0.03 0.01 0.01 0.06 0.05 -0.01 19 1 0.16 0.01 0.03 0.00 -0.01 0.03 0.09 0.08 -0.04 20 1 0.06 -0.18 0.01 0.03 0.02 0.01 0.08 0.06 -0.04 21 1 0.08 -0.09 0.01 0.03 0.06 0.01 0.03 -0.02 -0.03 22 1 -0.00 0.03 0.18 0.05 -0.08 0.06 -0.04 -0.01 0.03 23 1 -0.15 0.05 -0.04 -0.01 -0.02 -0.03 0.03 0.00 -0.00 24 1 -0.00 0.06 -0.10 0.10 -0.05 -0.08 0.03 0.01 0.01 25 1 -0.05 -0.03 0.01 -0.00 -0.20 0.05 -0.25 -0.28 -0.00 26 1 -0.05 0.03 0.05 0.10 -0.09 0.18 -0.02 -0.06 0.27 27 6 -0.02 -0.15 -0.02 -0.16 0.02 0.07 -0.01 0.04 -0.12 28 1 0.25 -0.14 0.10 -0.18 0.08 -0.04 0.00 0.07 -0.17 29 1 -0.23 0.02 -0.08 -0.29 0.11 -0.01 -0.01 0.05 -0.07 30 1 -0.09 -0.47 -0.10 -0.24 -0.04 0.26 -0.00 0.05 -0.12 31 6 0.05 -0.03 0.08 -0.09 0.01 -0.11 0.01 -0.11 0.02 32 1 0.03 0.01 0.22 -0.07 -0.13 -0.28 -0.01 -0.11 0.10 33 1 0.05 -0.03 0.08 -0.15 0.02 -0.16 -0.03 -0.05 0.13 34 1 0.18 -0.10 0.07 -0.25 0.16 -0.09 0.06 -0.28 -0.00 19 20 21 A A A Frequencies -- 433.0574 456.7883 483.0272 Red. masses -- 2.7314 3.1833 3.3014 Frc consts -- 0.3018 0.3913 0.4538 IR Inten -- 2.5104 5.8224 5.2173 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 0.01 0.03 0.07 -0.03 0.20 -0.02 2 6 0.01 -0.07 0.01 0.09 -0.08 -0.04 -0.06 -0.03 -0.01 3 6 0.01 -0.06 -0.00 0.07 -0.13 -0.04 -0.07 -0.10 -0.01 4 6 -0.08 0.05 -0.05 -0.03 -0.00 0.05 0.03 -0.15 0.01 5 6 -0.02 0.09 0.23 -0.04 0.14 -0.08 0.03 -0.02 -0.08 6 6 -0.02 0.09 0.04 -0.10 0.07 -0.07 0.11 0.08 -0.01 7 6 0.05 -0.02 -0.11 -0.13 -0.09 -0.05 0.08 -0.00 0.08 8 6 0.08 -0.03 -0.06 -0.07 -0.01 0.02 0.04 -0.01 0.01 9 6 0.02 -0.01 0.07 -0.02 -0.05 -0.00 0.02 -0.03 -0.00 10 6 -0.06 0.00 -0.03 0.03 0.01 0.05 0.00 -0.01 -0.04 11 1 -0.21 0.02 -0.03 0.06 0.04 0.08 -0.08 0.01 -0.03 12 1 0.05 -0.01 -0.20 -0.06 0.08 0.17 0.06 0.00 -0.12 13 1 -0.16 0.02 -0.05 0.19 0.01 0.02 -0.03 0.01 -0.06 14 8 -0.00 0.02 0.07 0.11 0.02 -0.02 -0.09 0.02 -0.00 15 1 0.21 0.02 -0.06 -0.02 0.20 -0.02 -0.01 0.06 -0.00 16 1 0.11 -0.09 -0.10 -0.22 -0.31 -0.00 0.11 -0.08 0.08 17 1 -0.16 0.27 0.01 -0.15 -0.01 -0.07 0.22 0.04 0.00 18 6 0.07 0.03 -0.03 0.11 0.10 -0.02 0.04 -0.02 -0.01 19 1 0.19 0.13 -0.16 0.23 0.18 -0.01 0.09 0.01 0.02 20 1 0.17 0.09 -0.14 0.08 -0.07 0.02 0.03 -0.11 0.01 21 1 -0.03 -0.25 -0.10 0.17 0.06 0.01 0.08 -0.00 0.01 22 1 -0.20 0.03 -0.23 -0.14 -0.09 0.20 0.03 -0.16 0.06 23 1 0.12 -0.04 0.03 0.07 -0.20 -0.06 -0.07 -0.11 -0.01 24 1 -0.05 -0.15 0.08 0.06 -0.15 -0.03 -0.06 -0.00 0.01 25 1 -0.11 -0.19 0.00 0.20 -0.07 -0.04 -0.15 -0.12 -0.02 26 1 0.07 -0.07 0.17 0.09 -0.10 -0.10 0.12 -0.12 0.11 27 6 -0.03 0.00 -0.07 0.01 -0.03 0.10 0.02 -0.05 -0.08 28 1 -0.05 0.00 -0.08 -0.03 -0.08 0.17 0.07 -0.21 0.20 29 1 -0.06 0.01 -0.11 0.02 -0.07 0.02 0.02 -0.13 -0.28 30 1 -0.06 -0.02 -0.01 0.00 -0.04 0.10 0.02 -0.19 -0.23 31 6 -0.03 -0.07 0.02 -0.08 0.06 0.00 -0.10 0.17 0.14 32 1 -0.04 -0.13 0.01 -0.08 -0.07 -0.11 -0.12 0.14 0.21 33 1 -0.10 0.01 0.14 -0.16 0.10 -0.02 -0.16 0.25 0.26 34 1 -0.06 -0.19 0.01 -0.18 0.14 0.02 -0.05 0.02 0.12 22 23 24 A A A Frequencies -- 495.2580 563.9551 590.0709 Red. masses -- 2.7669 3.5311 2.5986 Frc consts -- 0.3999 0.6617 0.5331 IR Inten -- 0.7305 16.1677 3.0140 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.04 -0.04 0.07 0.11 -0.02 0.03 0.03 -0.01 2 6 0.14 0.08 0.13 0.09 0.04 0.05 0.05 0.01 0.03 3 6 -0.04 0.06 0.03 0.08 0.03 -0.01 -0.01 -0.01 0.01 4 6 -0.09 0.06 0.05 0.07 -0.04 -0.08 -0.04 0.02 0.02 5 6 -0.11 -0.01 -0.09 0.08 -0.13 0.15 -0.04 0.04 -0.03 6 6 0.06 0.05 -0.05 -0.00 -0.01 -0.07 -0.01 -0.00 -0.01 7 6 0.02 -0.04 0.05 -0.09 0.00 -0.07 -0.01 -0.11 0.02 8 6 0.00 -0.01 0.02 -0.09 -0.00 -0.02 -0.00 -0.11 0.02 9 6 -0.00 -0.09 0.00 -0.10 0.03 -0.03 0.03 0.30 -0.05 10 6 0.01 -0.00 -0.01 -0.09 0.03 0.11 0.01 0.03 -0.02 11 1 -0.10 0.06 0.04 0.09 0.00 0.10 0.44 -0.25 -0.24 12 1 0.02 0.08 -0.03 -0.24 0.04 0.32 0.00 -0.33 0.02 13 1 0.11 0.03 -0.07 0.02 0.00 0.14 -0.47 -0.10 0.27 14 8 -0.03 0.04 -0.02 0.15 -0.03 -0.04 -0.02 -0.09 0.02 15 1 -0.02 0.23 -0.02 -0.07 -0.05 -0.01 -0.01 -0.27 0.05 16 1 -0.02 -0.31 0.09 -0.16 0.05 -0.07 -0.00 0.04 -0.01 17 1 0.13 0.06 -0.04 -0.09 0.09 -0.08 0.01 0.00 -0.00 18 6 -0.05 -0.09 0.00 -0.09 -0.12 0.02 0.01 0.02 -0.00 19 1 0.06 -0.02 0.05 -0.23 -0.21 -0.06 0.06 0.06 0.01 20 1 -0.08 -0.25 0.04 -0.03 0.14 -0.06 -0.00 -0.06 0.01 21 1 0.02 -0.07 0.04 -0.20 -0.17 -0.04 0.04 0.01 0.01 22 1 -0.03 0.08 0.10 0.12 0.01 -0.19 -0.06 0.01 0.03 23 1 -0.24 0.12 -0.01 0.13 0.09 0.01 -0.07 -0.01 -0.01 24 1 0.05 -0.07 -0.20 0.05 -0.02 0.02 0.02 -0.06 -0.06 25 1 0.04 0.03 0.12 0.01 -0.06 0.03 0.03 0.00 0.03 26 1 0.21 0.05 0.20 0.16 0.03 0.17 0.08 -0.01 0.04 27 6 -0.05 0.00 -0.05 -0.01 -0.00 -0.06 -0.00 0.00 -0.03 28 1 -0.19 -0.01 -0.10 -0.06 -0.09 0.06 -0.03 -0.01 -0.01 29 1 -0.16 0.02 -0.27 -0.06 -0.03 -0.27 -0.03 0.00 -0.09 30 1 -0.15 -0.05 0.21 -0.06 -0.09 -0.00 -0.03 -0.02 0.02 31 6 0.02 -0.07 -0.02 -0.04 0.10 0.06 -0.00 0.01 0.01 32 1 0.01 -0.21 -0.07 -0.05 0.01 0.04 -0.01 -0.03 -0.00 33 1 -0.09 0.03 0.07 -0.12 0.17 0.14 -0.04 0.04 0.04 34 1 -0.04 -0.14 -0.03 -0.07 0.03 0.05 -0.02 -0.02 0.00 25 26 27 A A A Frequencies -- 628.5077 668.2657 740.6112 Red. masses -- 3.5558 2.7305 2.4009 Frc consts -- 0.8276 0.7184 0.7759 IR Inten -- 8.2118 2.7060 2.6123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.05 -0.00 -0.01 0.06 0.03 -0.01 2 6 0.05 -0.02 -0.03 0.00 -0.05 -0.08 -0.10 0.00 -0.09 3 6 0.16 0.04 -0.06 0.18 0.04 -0.08 -0.07 0.05 -0.05 4 6 0.01 0.07 -0.01 -0.02 0.12 0.09 -0.01 0.01 -0.01 5 6 -0.01 -0.04 0.08 -0.09 0.01 -0.10 0.00 -0.01 0.04 6 6 -0.09 -0.02 -0.08 -0.02 -0.00 0.12 0.10 0.09 -0.13 7 6 -0.11 0.01 -0.00 0.09 -0.01 0.03 0.03 0.02 0.02 8 6 -0.00 0.03 0.14 0.03 -0.02 -0.09 0.02 -0.05 0.04 9 6 0.11 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.02 -0.03 10 6 0.20 -0.04 -0.16 -0.07 0.01 0.05 -0.03 0.02 0.01 11 1 0.10 -0.03 -0.15 -0.08 0.01 0.05 0.08 -0.03 -0.02 12 1 0.32 -0.07 -0.32 -0.07 0.01 0.05 -0.08 -0.03 0.08 13 1 0.12 -0.03 -0.17 -0.09 0.02 0.05 -0.08 -0.01 0.07 14 8 -0.15 0.02 0.04 0.04 -0.00 0.00 -0.00 -0.01 -0.03 15 1 -0.04 0.03 0.13 0.05 -0.01 -0.09 -0.00 0.15 0.01 16 1 -0.34 0.03 0.01 0.31 -0.04 0.02 -0.07 -0.14 0.05 17 1 -0.16 0.02 -0.09 0.07 -0.06 0.13 0.16 0.14 -0.12 18 6 -0.08 -0.09 0.02 -0.09 -0.10 -0.00 -0.02 -0.03 0.01 19 1 -0.13 -0.12 -0.05 -0.04 -0.07 0.05 0.02 0.01 -0.08 20 1 -0.04 0.04 -0.03 -0.14 -0.23 0.06 0.04 0.04 -0.05 21 1 -0.14 -0.16 -0.02 -0.01 -0.03 0.04 -0.07 -0.16 -0.03 22 1 0.02 0.06 0.08 -0.03 0.09 0.25 0.10 0.00 0.30 23 1 0.32 -0.02 -0.02 0.35 -0.14 -0.06 0.31 -0.07 0.03 24 1 0.06 -0.03 0.11 0.06 0.03 0.14 -0.26 0.08 0.32 25 1 0.02 -0.21 -0.05 -0.12 -0.42 -0.12 -0.18 -0.21 -0.12 26 1 0.00 0.06 0.17 -0.05 0.07 0.31 -0.06 0.03 0.13 27 6 -0.00 -0.00 0.01 -0.01 0.00 -0.02 0.02 -0.02 0.19 28 1 -0.00 -0.04 0.07 0.06 0.01 -0.00 -0.04 -0.08 0.27 29 1 0.01 -0.03 -0.03 0.06 -0.01 0.08 -0.01 -0.05 0.06 30 1 0.00 -0.02 -0.01 0.04 0.04 -0.15 -0.02 -0.07 0.26 31 6 -0.03 0.06 0.03 -0.03 0.04 0.02 0.04 -0.07 -0.04 32 1 -0.03 0.05 0.01 -0.02 0.06 0.01 0.05 -0.15 -0.11 33 1 -0.04 0.06 0.02 -0.01 0.03 0.02 -0.00 -0.04 -0.04 34 1 -0.05 0.08 0.03 -0.04 0.04 0.02 -0.01 -0.06 -0.04 28 29 30 A A A Frequencies -- 808.6806 845.7048 860.1515 Red. masses -- 1.9515 1.9591 1.9938 Frc consts -- 0.7519 0.8256 0.8691 IR Inten -- 3.1105 1.4266 4.7167 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 -0.10 -0.09 0.01 0.03 0.02 0.03 2 6 -0.06 -0.02 -0.02 0.02 -0.01 0.09 -0.00 0.02 0.02 3 6 0.08 0.01 0.04 0.09 -0.02 -0.01 -0.05 0.02 -0.03 4 6 0.09 -0.07 0.03 -0.02 -0.01 -0.07 0.02 -0.06 -0.08 5 6 0.02 0.01 -0.04 -0.01 0.02 0.03 0.03 -0.02 -0.03 6 6 -0.04 0.16 0.05 0.04 0.06 -0.08 -0.06 0.03 0.11 7 6 -0.02 0.06 -0.03 0.05 0.07 0.02 -0.04 0.05 -0.01 8 6 -0.04 -0.08 -0.02 0.06 -0.07 0.06 -0.11 -0.07 -0.10 9 6 0.00 0.02 0.02 0.01 0.00 -0.03 -0.00 0.01 0.05 10 6 0.03 0.01 -0.02 -0.05 0.02 0.02 0.07 0.00 -0.02 11 1 0.10 -0.05 -0.07 0.05 -0.03 -0.02 0.05 -0.04 -0.07 12 1 0.05 -0.07 -0.04 -0.08 -0.03 0.08 0.15 -0.07 -0.14 13 1 -0.09 -0.02 0.05 -0.11 -0.01 0.09 -0.06 -0.01 0.00 14 8 0.01 0.00 0.02 -0.01 -0.00 -0.04 0.03 0.01 0.07 15 1 0.01 0.30 -0.08 0.07 0.35 -0.01 -0.10 0.26 -0.15 16 1 0.02 -0.22 0.02 -0.02 -0.18 0.06 0.14 -0.15 0.01 17 1 -0.06 0.26 0.03 0.08 0.05 -0.07 -0.04 -0.06 0.12 18 6 -0.05 -0.08 -0.02 -0.02 -0.02 0.02 0.02 0.00 0.01 19 1 -0.02 -0.08 0.10 0.05 0.05 -0.09 -0.07 -0.05 -0.06 20 1 -0.12 -0.24 0.07 0.05 0.01 -0.06 0.05 0.12 -0.03 21 1 0.05 0.03 0.05 -0.09 -0.20 -0.03 -0.05 -0.00 -0.03 22 1 -0.04 -0.02 -0.55 -0.01 -0.11 0.43 0.21 -0.13 0.69 23 1 -0.20 0.05 -0.03 -0.03 0.20 0.01 0.16 0.12 0.05 24 1 0.24 0.22 -0.16 0.13 -0.14 -0.15 -0.15 -0.03 0.13 25 1 -0.06 0.12 0.00 0.15 0.22 0.11 0.04 0.03 0.02 26 1 -0.10 -0.01 -0.11 -0.14 0.03 -0.18 0.02 0.00 -0.01 27 6 0.00 -0.00 0.05 -0.02 -0.02 -0.04 0.01 0.01 -0.05 28 1 0.01 -0.01 0.07 0.03 0.05 -0.13 -0.01 0.02 -0.08 29 1 0.01 -0.01 0.08 0.03 0.00 0.14 -0.02 0.02 -0.06 30 1 0.01 -0.00 0.03 0.02 0.06 -0.12 -0.01 0.01 0.01 31 6 0.02 -0.04 -0.03 -0.05 0.01 0.03 0.03 -0.02 -0.01 32 1 0.01 -0.09 -0.01 -0.04 0.25 0.11 0.02 -0.12 -0.05 33 1 -0.03 0.01 0.03 0.13 -0.14 -0.09 -0.05 0.04 0.03 34 1 0.02 -0.11 -0.03 0.06 0.10 0.03 -0.02 -0.05 -0.01 31 32 33 A A A Frequencies -- 888.4930 908.5285 936.9407 Red. masses -- 1.9891 1.9017 2.9604 Frc consts -- 0.9251 0.9248 1.5312 IR Inten -- 1.5851 0.9108 1.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.05 -0.07 0.02 -0.02 0.03 0.06 0.06 2 6 0.01 -0.06 -0.05 0.09 0.18 0.02 -0.03 0.06 0.01 3 6 -0.09 0.02 0.01 0.00 -0.03 -0.04 0.01 0.02 -0.03 4 6 0.00 0.09 0.06 -0.03 -0.10 0.03 0.03 -0.12 -0.03 5 6 0.02 -0.05 0.00 -0.01 -0.02 0.00 -0.00 0.02 -0.03 6 6 0.01 -0.07 0.01 0.03 -0.04 0.01 -0.14 0.01 0.13 7 6 0.01 0.12 -0.03 -0.02 0.05 -0.02 0.01 -0.01 -0.07 8 6 0.02 -0.11 0.06 -0.02 -0.04 -0.00 0.17 0.02 0.19 9 6 -0.00 -0.01 -0.01 -0.01 -0.00 0.01 0.02 -0.01 -0.06 10 6 -0.01 0.02 -0.01 0.01 0.01 -0.02 -0.09 0.00 -0.01 11 1 0.12 -0.05 -0.06 0.07 -0.02 -0.04 0.09 0.02 0.03 12 1 -0.05 -0.05 0.06 0.00 -0.02 0.00 -0.26 0.06 0.24 13 1 -0.08 -0.02 0.08 -0.01 -0.01 0.02 0.09 -0.02 0.03 14 8 -0.01 0.00 -0.02 0.00 0.00 0.01 -0.05 -0.01 -0.09 15 1 0.09 0.59 -0.05 0.00 0.25 -0.05 0.40 0.02 0.19 16 1 -0.09 -0.21 0.03 -0.03 -0.06 -0.00 -0.11 -0.01 -0.05 17 1 -0.08 -0.15 0.00 0.00 -0.08 0.01 -0.38 -0.08 0.11 18 6 0.04 0.02 -0.01 0.03 0.05 -0.01 -0.00 -0.00 -0.01 19 1 -0.09 -0.08 0.04 0.07 0.07 0.01 0.01 0.00 0.02 20 1 -0.01 0.11 0.03 0.02 0.01 0.00 -0.04 -0.08 0.02 21 1 0.04 0.18 0.00 0.05 0.05 0.00 0.04 0.04 0.01 22 1 0.05 0.19 -0.31 -0.10 -0.08 -0.23 0.02 -0.17 0.21 23 1 0.03 -0.15 0.01 0.10 -0.24 -0.06 0.11 0.05 0.00 24 1 -0.16 0.02 0.14 -0.05 -0.12 0.02 -0.02 0.12 0.07 25 1 0.08 -0.15 -0.06 -0.15 -0.23 -0.02 -0.04 -0.00 0.00 26 1 0.06 -0.09 -0.01 0.16 0.24 0.48 -0.02 0.08 0.09 27 6 0.01 -0.00 -0.08 -0.04 0.00 0.03 -0.00 0.04 -0.05 28 1 -0.03 0.04 -0.18 0.08 -0.01 0.11 0.02 -0.03 0.07 29 1 -0.02 0.03 -0.07 0.08 -0.05 0.17 0.01 -0.00 -0.15 30 1 -0.01 0.01 0.01 0.05 0.05 -0.20 -0.00 -0.02 -0.11 31 6 -0.01 0.04 0.05 -0.02 -0.05 -0.04 0.07 -0.05 -0.03 32 1 0.01 -0.03 -0.07 -0.02 0.23 0.11 0.07 -0.28 -0.15 33 1 -0.04 0.04 -0.03 0.18 -0.18 -0.08 -0.09 0.06 0.02 34 1 -0.11 0.21 0.08 0.15 -0.08 -0.05 -0.07 -0.05 -0.02 34 35 36 A A A Frequencies -- 959.3745 959.4817 969.4703 Red. masses -- 1.4969 1.9415 1.8523 Frc consts -- 0.8117 1.0531 1.0257 IR Inten -- 3.5430 13.2791 28.8703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.08 -0.06 0.07 -0.08 0.04 -0.01 0.00 2 6 0.01 -0.03 0.01 0.07 -0.05 -0.01 -0.04 0.04 0.00 3 6 -0.01 -0.00 0.01 -0.04 -0.05 0.06 0.04 0.01 -0.02 4 6 0.01 0.03 0.01 0.01 0.11 -0.03 -0.01 -0.06 0.01 5 6 0.01 0.01 0.01 0.04 -0.04 -0.01 -0.02 -0.00 0.01 6 6 0.01 0.01 -0.03 -0.08 -0.01 0.02 -0.05 -0.05 -0.02 7 6 0.00 0.00 0.02 0.01 0.02 0.01 -0.01 0.02 0.03 8 6 -0.02 -0.00 -0.02 0.03 -0.02 0.02 -0.01 -0.01 -0.01 9 6 0.02 -0.00 -0.00 0.05 -0.01 -0.02 0.13 -0.02 -0.04 10 6 0.01 0.00 0.03 -0.02 0.01 0.05 -0.00 0.03 0.16 11 1 -0.08 -0.00 0.01 -0.13 -0.00 0.03 -0.47 -0.01 0.09 12 1 0.08 -0.02 -0.08 0.06 -0.02 -0.06 0.33 -0.08 -0.33 13 1 -0.08 0.02 0.01 -0.16 0.03 0.04 -0.47 0.10 0.08 14 8 0.00 -0.00 -0.00 -0.01 -0.00 -0.04 -0.01 -0.01 -0.08 15 1 -0.09 -0.02 -0.02 0.01 0.12 0.00 -0.24 0.09 -0.03 16 1 0.01 0.00 0.02 0.01 0.01 0.01 -0.09 0.01 0.04 17 1 0.03 -0.01 -0.03 -0.08 0.02 0.02 -0.08 -0.07 -0.02 18 6 -0.01 -0.01 0.01 0.04 -0.03 -0.01 0.01 0.03 0.00 19 1 -0.01 -0.01 -0.01 -0.24 -0.24 0.03 0.06 0.07 -0.01 20 1 0.00 0.01 -0.01 -0.00 0.21 0.03 0.02 0.00 -0.01 21 1 -0.02 -0.03 -0.00 -0.02 0.20 -0.02 0.01 -0.02 -0.00 22 1 0.01 0.04 -0.05 0.15 0.14 0.20 -0.11 -0.09 -0.09 23 1 -0.01 0.01 0.01 -0.19 0.02 0.03 0.05 -0.01 -0.02 24 1 0.00 -0.01 -0.01 0.03 -0.19 -0.14 0.04 0.07 0.01 25 1 0.08 0.01 0.02 -0.06 0.02 -0.01 -0.05 0.02 0.00 26 1 0.02 -0.06 -0.06 0.27 -0.18 -0.03 -0.12 0.11 0.04 27 6 -0.04 0.10 -0.05 -0.04 0.01 0.09 0.03 -0.00 -0.00 28 1 0.07 -0.18 0.45 0.08 -0.05 0.24 -0.06 0.01 -0.08 29 1 0.08 -0.10 -0.30 0.08 -0.06 0.18 -0.05 0.04 -0.11 30 1 0.01 -0.12 -0.42 0.05 0.02 -0.18 -0.03 -0.02 0.18 31 6 0.03 -0.11 0.02 -0.00 -0.00 -0.08 0.01 0.02 0.01 32 1 0.10 -0.10 -0.23 -0.05 0.04 0.14 0.01 -0.05 -0.02 33 1 0.11 -0.26 -0.30 -0.02 0.08 0.15 -0.05 0.07 0.04 34 1 -0.11 0.31 0.07 0.15 -0.34 -0.12 -0.03 0.00 0.01 37 38 39 A A A Frequencies -- 985.2293 1019.1219 1035.2644 Red. masses -- 1.9450 1.4888 1.3805 Frc consts -- 1.1124 0.9111 0.8717 IR Inten -- 4.9708 0.4185 8.2814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 0.01 -0.04 0.01 -0.02 0.05 0.01 2 6 0.08 -0.01 0.05 0.06 -0.01 -0.07 0.03 -0.06 0.03 3 6 -0.11 0.03 -0.06 -0.04 0.04 0.07 -0.02 0.04 -0.03 4 6 0.07 -0.01 0.04 0.02 -0.02 -0.04 0.04 -0.01 0.03 5 6 0.05 0.01 -0.03 0.01 0.02 0.00 -0.00 0.03 -0.01 6 6 -0.01 0.16 0.01 0.05 0.02 0.00 0.00 -0.05 0.00 7 6 -0.02 -0.04 -0.01 -0.03 -0.02 -0.02 -0.00 -0.03 0.00 8 6 0.01 0.04 0.01 -0.01 0.01 0.01 -0.00 -0.04 0.00 9 6 0.04 -0.00 -0.02 0.01 -0.00 -0.01 0.00 0.03 -0.00 10 6 -0.00 0.00 0.04 0.01 0.00 0.02 -0.00 -0.03 0.00 11 1 -0.14 0.01 0.04 -0.07 -0.00 0.01 -0.08 0.05 0.07 12 1 0.07 -0.01 -0.07 0.06 -0.01 -0.06 0.00 0.06 -0.01 13 1 -0.10 0.03 0.01 -0.06 0.02 0.00 0.09 0.01 -0.08 14 8 -0.01 -0.01 -0.03 -0.00 -0.00 -0.01 0.00 -0.01 0.00 15 1 -0.04 -0.30 0.07 -0.05 -0.02 0.01 0.02 0.37 -0.06 16 1 -0.06 -0.07 0.00 -0.11 0.02 -0.03 0.02 0.37 -0.06 17 1 -0.07 0.25 -0.00 -0.02 -0.07 -0.00 0.00 -0.20 0.01 18 6 -0.02 -0.04 -0.02 -0.05 0.02 0.02 -0.07 0.03 0.04 19 1 -0.08 -0.10 0.05 0.16 0.17 -0.04 0.23 0.25 -0.08 20 1 -0.07 -0.09 0.04 0.01 -0.14 -0.04 0.04 -0.15 -0.07 21 1 0.04 0.08 0.02 -0.02 -0.19 0.01 -0.06 -0.32 0.01 22 1 0.20 0.08 -0.11 0.12 0.01 0.06 0.04 0.02 -0.14 23 1 0.26 -0.11 0.02 -0.15 0.09 0.05 0.14 0.12 0.04 24 1 -0.29 -0.02 0.26 0.04 0.12 -0.04 -0.09 0.14 0.14 25 1 0.34 -0.14 0.03 -0.16 -0.11 -0.08 0.22 0.01 0.04 26 1 0.10 -0.04 -0.01 0.20 -0.05 0.13 0.12 -0.16 -0.15 27 6 -0.00 -0.04 -0.05 -0.08 -0.05 -0.01 -0.00 0.02 0.00 28 1 -0.01 0.09 -0.25 0.17 0.10 -0.13 -0.00 -0.02 0.07 29 1 -0.02 0.04 0.13 0.12 -0.05 0.48 -0.01 -0.00 -0.05 30 1 0.00 0.08 0.03 0.09 0.16 -0.35 -0.00 -0.01 -0.02 31 6 -0.05 -0.03 -0.00 0.04 0.03 0.04 -0.01 -0.00 -0.06 32 1 -0.04 0.21 0.11 0.05 -0.24 -0.17 -0.05 0.06 0.13 33 1 0.15 -0.17 -0.07 -0.14 0.13 0.01 0.01 0.04 0.11 34 1 0.09 0.01 -0.01 -0.18 0.14 0.07 0.14 -0.26 -0.10 40 41 42 A A A Frequencies -- 1046.5611 1059.5021 1064.7326 Red. masses -- 1.5076 1.5975 1.4624 Frc consts -- 0.9729 1.0566 0.9768 IR Inten -- 18.6878 2.1633 2.4765 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.02 -0.01 -0.03 0.01 -0.01 -0.01 2 6 -0.01 0.04 0.00 0.04 -0.02 -0.09 0.01 0.00 -0.03 3 6 0.00 -0.03 -0.00 -0.01 0.03 0.08 -0.01 0.00 0.03 4 6 -0.02 0.01 -0.01 0.01 -0.01 -0.07 -0.00 -0.00 -0.03 5 6 0.01 -0.01 0.00 0.00 0.00 0.04 0.01 0.01 0.02 6 6 0.00 0.06 -0.01 -0.01 -0.03 0.05 0.00 0.03 0.01 7 6 -0.01 -0.07 0.01 -0.01 0.03 -0.02 -0.02 -0.09 0.00 8 6 -0.00 -0.05 0.01 0.00 -0.02 0.02 0.00 0.03 0.00 9 6 0.01 0.12 -0.02 0.01 0.06 -0.01 -0.01 -0.12 0.02 10 6 -0.01 -0.10 0.02 -0.00 -0.04 0.01 0.01 0.09 -0.01 11 1 -0.28 0.15 0.23 -0.14 0.07 0.10 0.23 -0.13 -0.19 12 1 0.02 0.20 -0.03 0.02 0.09 -0.03 -0.00 -0.18 0.02 13 1 0.29 0.04 -0.26 0.11 0.02 -0.11 -0.26 -0.03 0.22 14 8 -0.00 -0.02 0.00 -0.00 -0.01 -0.01 0.00 0.02 -0.01 15 1 0.03 0.38 -0.06 0.02 -0.06 0.02 0.04 0.31 -0.04 16 1 0.03 0.47 -0.08 -0.04 -0.20 0.02 0.02 0.66 -0.12 17 1 0.02 0.14 -0.01 -0.05 0.08 0.03 0.00 0.08 0.01 18 6 0.03 -0.03 -0.03 -0.04 0.03 -0.04 -0.01 -0.01 -0.03 19 1 -0.14 -0.17 0.06 0.14 0.13 0.06 0.00 -0.01 0.06 20 1 -0.04 0.07 0.05 -0.09 -0.24 0.04 -0.07 -0.10 0.05 21 1 0.04 0.19 -0.00 0.12 0.03 0.05 0.08 0.10 0.02 22 1 -0.02 -0.01 0.06 0.10 -0.02 0.21 0.03 -0.01 0.11 23 1 -0.03 -0.08 -0.02 -0.18 0.07 0.04 -0.07 -0.00 0.01 24 1 0.01 -0.10 -0.05 0.11 0.22 -0.05 0.03 0.05 -0.03 25 1 -0.07 0.01 -0.00 -0.11 -0.14 -0.10 -0.06 -0.05 -0.04 26 1 -0.10 0.10 0.06 0.24 -0.11 0.08 0.05 -0.00 0.05 27 6 -0.00 -0.02 -0.01 0.06 0.02 0.02 0.02 -0.00 0.01 28 1 0.01 0.02 -0.07 -0.10 -0.04 0.04 -0.04 -0.00 -0.02 29 1 -0.01 0.01 0.05 -0.06 0.03 -0.23 -0.04 0.02 -0.08 30 1 0.01 0.02 0.01 -0.04 -0.09 0.23 -0.02 -0.02 0.11 31 6 0.01 -0.00 0.04 -0.08 -0.03 0.02 -0.03 -0.01 0.02 32 1 0.03 -0.06 -0.09 -0.05 0.33 0.10 -0.00 0.10 -0.00 33 1 -0.02 -0.01 -0.06 0.20 -0.25 -0.15 0.07 -0.11 -0.09 34 1 -0.08 0.14 0.05 0.10 0.14 0.03 0.01 0.12 0.03 43 44 45 A A A Frequencies -- 1082.3581 1096.8247 1128.3584 Red. masses -- 1.5507 2.0649 2.2904 Frc consts -- 1.0703 1.4636 1.7181 IR Inten -- 0.9004 2.8933 8.5787 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.02 -0.02 -0.04 0.03 0.05 0.05 2 6 0.01 0.02 -0.05 0.08 -0.07 -0.02 -0.05 -0.03 0.00 3 6 -0.01 -0.02 0.05 0.02 0.14 0.00 0.03 0.01 -0.02 4 6 0.02 -0.00 0.00 -0.08 -0.12 0.03 -0.06 0.01 0.02 5 6 -0.01 0.04 -0.12 -0.08 -0.06 0.00 -0.02 0.08 -0.00 6 6 -0.04 0.04 0.03 -0.08 0.01 -0.06 0.21 -0.01 0.10 7 6 -0.01 -0.02 0.00 0.04 -0.01 0.06 -0.10 -0.01 -0.12 8 6 0.01 0.00 0.00 0.01 -0.00 -0.02 -0.02 0.01 0.05 9 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 10 6 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.03 0.00 0.03 11 1 -0.00 0.00 0.00 0.05 0.00 -0.01 -0.09 -0.01 0.00 12 1 -0.01 0.00 0.01 -0.05 0.01 0.05 0.13 -0.02 -0.11 13 1 -0.00 -0.00 0.00 0.04 -0.01 0.00 -0.08 0.03 -0.01 14 8 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 15 1 0.06 -0.00 0.01 -0.00 0.00 -0.02 0.08 -0.02 0.05 16 1 0.04 0.04 -0.01 0.16 0.03 0.05 -0.34 -0.02 -0.11 17 1 0.01 -0.06 0.04 0.00 0.15 -0.06 0.19 -0.19 0.11 18 6 0.03 -0.03 0.14 0.10 0.02 -0.01 0.04 -0.07 -0.01 19 1 -0.13 -0.08 -0.26 -0.14 -0.15 0.00 -0.23 -0.27 0.02 20 1 0.30 0.44 -0.19 0.06 0.28 0.02 -0.02 0.16 0.04 21 1 -0.39 -0.39 -0.11 -0.01 0.22 -0.04 -0.05 0.14 -0.03 22 1 0.01 0.03 -0.15 -0.28 -0.20 -0.09 -0.41 -0.17 0.09 23 1 -0.14 -0.07 -0.00 0.13 0.43 0.10 0.03 0.17 0.02 24 1 0.07 0.05 -0.06 -0.00 0.43 0.17 0.04 0.26 0.07 25 1 -0.12 -0.07 -0.06 0.12 -0.04 -0.02 -0.01 0.07 0.01 26 1 0.09 0.01 0.10 0.16 -0.13 -0.07 0.10 -0.14 -0.09 27 6 0.04 -0.01 -0.00 -0.03 -0.00 0.02 -0.02 -0.00 -0.02 28 1 -0.05 0.01 -0.08 0.05 -0.01 0.07 0.04 0.02 -0.03 29 1 -0.05 0.04 -0.07 0.04 -0.04 0.10 0.02 -0.01 0.07 30 1 -0.02 -0.02 0.16 0.02 0.02 -0.11 0.02 0.05 -0.08 31 6 -0.03 -0.02 0.02 -0.02 0.01 0.02 -0.03 -0.02 -0.04 32 1 -0.00 0.11 -0.00 -0.01 0.04 -0.01 -0.04 0.12 0.10 33 1 0.09 -0.13 -0.10 0.00 -0.01 -0.03 0.10 -0.08 0.02 34 1 0.01 0.12 0.03 -0.02 0.07 0.02 0.13 -0.12 -0.05 46 47 48 A A A Frequencies -- 1152.2338 1168.2046 1200.6753 Red. masses -- 2.0082 1.6525 1.7906 Frc consts -- 1.5709 1.3287 1.5209 IR Inten -- 2.8572 4.4037 81.4626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.12 -0.05 -0.04 0.10 0.03 0.01 0.01 2 6 -0.02 0.03 -0.03 0.02 -0.02 -0.03 -0.02 -0.02 -0.01 3 6 -0.01 -0.03 0.04 0.02 0.04 0.09 0.02 0.00 -0.01 4 6 0.01 0.01 -0.05 -0.06 -0.02 -0.05 -0.01 0.00 0.01 5 6 0.04 0.12 0.05 -0.04 -0.10 -0.00 -0.02 -0.06 -0.03 6 6 -0.04 -0.02 -0.11 0.05 0.06 -0.00 0.05 0.02 0.05 7 6 0.08 0.01 0.08 -0.01 -0.02 -0.01 -0.00 -0.02 -0.04 8 6 0.00 -0.01 -0.04 -0.00 0.01 0.00 -0.00 -0.00 -0.04 9 6 0.02 0.00 0.01 -0.01 0.00 -0.00 0.20 -0.01 -0.00 10 6 -0.02 -0.00 -0.02 0.01 -0.00 0.01 -0.09 -0.00 -0.05 11 1 0.06 0.01 0.00 -0.02 -0.00 -0.00 0.11 0.08 0.05 12 1 -0.09 0.02 0.08 0.03 -0.01 -0.03 -0.34 0.08 0.31 13 1 0.06 -0.02 0.00 -0.01 0.01 -0.01 0.10 -0.07 0.08 14 8 0.00 0.01 0.03 0.00 -0.00 -0.01 -0.02 0.01 0.05 15 1 -0.27 0.01 -0.04 0.03 -0.02 0.01 -0.65 0.03 -0.06 16 1 0.05 -0.02 0.09 -0.04 0.03 -0.02 -0.38 0.04 -0.03 17 1 -0.28 -0.38 -0.11 0.07 0.05 0.00 -0.20 0.06 0.02 18 6 -0.01 -0.07 -0.02 0.03 0.04 0.01 0.01 0.02 0.01 19 1 -0.15 -0.18 0.07 0.04 0.05 -0.03 0.04 0.05 -0.03 20 1 -0.09 -0.04 0.06 0.06 0.10 -0.03 0.04 0.04 -0.02 21 1 0.01 0.05 0.00 -0.00 0.03 -0.01 -0.00 0.01 -0.00 22 1 -0.24 -0.12 0.07 0.15 0.06 0.06 0.08 0.05 0.00 23 1 -0.15 -0.23 -0.04 -0.21 -0.36 -0.06 0.02 0.08 0.01 24 1 0.10 0.37 0.03 0.13 0.22 -0.03 0.01 -0.09 -0.02 25 1 0.11 -0.15 -0.04 0.39 -0.33 -0.07 -0.07 0.05 -0.00 26 1 0.15 -0.05 0.08 -0.34 0.22 0.08 -0.05 -0.00 -0.03 27 6 0.01 -0.05 -0.04 0.00 0.04 -0.03 -0.01 0.00 -0.00 28 1 -0.01 0.08 -0.26 -0.02 -0.04 0.08 0.02 -0.00 0.02 29 1 -0.05 0.05 0.11 -0.00 -0.01 -0.16 0.02 -0.01 0.02 30 1 0.01 0.09 0.07 -0.02 -0.06 -0.06 0.01 0.01 -0.04 31 6 0.01 -0.03 -0.04 0.02 0.03 -0.06 -0.02 -0.00 -0.01 32 1 0.00 -0.03 0.01 -0.04 -0.06 0.10 -0.02 0.06 0.03 33 1 0.05 -0.05 -0.00 -0.05 0.14 0.16 0.04 -0.04 0.00 34 1 0.07 -0.12 -0.05 0.06 -0.26 -0.09 0.05 -0.02 -0.01 49 50 51 A A A Frequencies -- 1216.8889 1243.0168 1251.4379 Red. masses -- 2.8771 1.4748 1.9709 Frc consts -- 2.5102 1.3426 1.8186 IR Inten -- 2.5801 33.2546 1.9858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.22 -0.09 0.05 -0.06 0.08 0.23 -0.05 -0.01 2 6 0.07 0.02 0.01 0.02 -0.01 -0.08 -0.06 0.00 0.06 3 6 -0.09 0.02 0.02 -0.01 0.01 0.01 0.00 -0.04 -0.03 4 6 0.05 -0.04 -0.02 0.00 -0.03 0.04 0.01 0.03 -0.03 5 6 0.07 0.23 -0.00 0.00 0.02 0.00 -0.01 -0.01 -0.02 6 6 0.00 -0.07 0.01 0.02 0.06 -0.02 -0.03 -0.01 -0.00 7 6 -0.01 0.02 -0.01 0.05 -0.02 0.03 0.03 -0.01 0.02 8 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 9 6 0.07 -0.01 -0.00 -0.08 0.01 0.00 -0.05 0.00 0.00 10 6 -0.03 0.00 -0.01 0.03 -0.00 0.01 0.02 -0.00 0.01 11 1 0.03 0.02 0.02 -0.01 -0.03 -0.02 -0.00 -0.02 -0.02 12 1 -0.11 0.02 0.10 0.09 -0.02 -0.09 0.06 -0.01 -0.06 13 1 0.02 -0.02 0.03 -0.00 0.02 -0.04 -0.00 0.01 -0.02 14 8 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.01 -0.00 -0.00 15 1 -0.15 0.03 -0.02 -0.08 -0.01 0.01 -0.02 0.01 0.01 16 1 -0.03 -0.02 -0.01 -0.06 0.02 0.03 0.01 0.03 0.02 17 1 0.15 0.12 0.02 -0.40 -0.30 -0.05 -0.33 0.16 -0.05 18 6 -0.02 -0.09 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 19 1 -0.19 -0.22 0.03 -0.03 -0.04 0.02 0.03 0.04 -0.03 20 1 -0.06 -0.06 0.04 -0.02 -0.00 0.02 0.03 0.01 -0.02 21 1 -0.07 -0.06 -0.02 0.01 0.03 0.00 -0.02 -0.03 -0.00 22 1 -0.26 -0.19 0.04 0.06 0.02 -0.07 0.10 0.05 0.05 23 1 -0.02 -0.08 0.02 0.01 0.47 0.12 -0.01 -0.41 -0.12 24 1 -0.11 0.06 0.07 -0.06 -0.43 -0.09 0.03 0.38 0.09 25 1 0.10 -0.14 -0.01 -0.27 -0.00 -0.08 -0.06 0.16 0.07 26 1 -0.17 0.19 0.09 -0.17 0.13 0.06 -0.10 -0.01 -0.08 27 6 -0.01 0.10 0.03 -0.00 0.03 -0.02 -0.09 0.02 0.01 28 1 -0.02 -0.12 0.37 -0.00 -0.02 0.07 0.18 0.00 0.16 29 1 0.07 -0.09 -0.27 0.03 -0.03 -0.11 0.15 -0.14 0.13 30 1 -0.04 -0.18 -0.13 -0.00 -0.05 -0.08 0.03 0.03 -0.32 31 6 0.01 0.08 0.00 -0.03 0.02 -0.04 -0.08 0.01 -0.01 32 1 -0.03 -0.02 0.08 -0.06 0.09 0.13 -0.07 0.26 0.14 33 1 -0.15 0.23 0.15 0.05 0.01 0.09 0.12 -0.08 0.05 34 1 -0.09 -0.03 0.00 0.10 -0.13 -0.06 0.15 0.03 -0.02 52 53 54 A A A Frequencies -- 1277.4610 1310.2569 1326.4082 Red. masses -- 1.5676 1.7478 1.4256 Frc consts -- 1.5072 1.7679 1.4778 IR Inten -- 40.3724 3.9563 13.2159 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 0.04 -0.05 -0.15 0.10 0.03 0.03 0.11 2 6 -0.01 -0.01 -0.02 -0.02 0.07 0.01 -0.04 0.03 -0.05 3 6 -0.00 -0.01 0.01 0.02 -0.06 -0.05 -0.00 -0.03 0.02 4 6 -0.00 -0.01 0.00 0.00 0.05 0.00 0.03 0.02 0.01 5 6 0.01 0.00 0.05 -0.00 -0.07 -0.00 0.02 0.00 -0.04 6 6 -0.06 0.04 -0.03 0.01 0.07 -0.03 -0.00 -0.10 -0.02 7 6 -0.09 -0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.01 8 6 -0.05 0.01 0.01 -0.01 0.01 0.01 -0.03 0.00 0.03 9 6 0.13 -0.01 -0.01 0.03 0.00 -0.00 0.02 -0.00 -0.00 10 6 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 -0.01 0.06 0.05 -0.01 0.01 0.01 -0.01 0.01 0.01 12 1 -0.14 0.03 0.13 -0.03 0.01 0.03 -0.02 0.00 0.02 13 1 -0.02 -0.04 0.06 -0.01 -0.01 0.01 -0.01 -0.01 0.02 14 8 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 0.29 -0.04 0.01 0.03 -0.02 0.01 -0.01 0.04 0.02 16 1 0.47 -0.04 -0.03 0.18 0.00 -0.01 0.29 0.00 -0.03 17 1 0.54 -0.39 0.06 0.04 -0.02 -0.02 0.01 0.77 -0.07 18 6 -0.00 -0.00 -0.01 -0.00 0.02 0.00 -0.01 0.00 0.01 19 1 -0.01 -0.01 0.04 0.05 0.05 -0.01 0.01 0.03 -0.04 20 1 -0.04 -0.03 0.03 0.02 0.01 -0.02 0.03 -0.03 -0.03 21 1 0.03 0.01 0.00 0.02 0.01 0.01 -0.01 -0.03 0.01 22 1 0.08 0.05 -0.07 -0.09 0.00 0.02 -0.19 -0.09 0.03 23 1 -0.02 0.07 0.02 0.06 -0.01 -0.03 -0.03 0.28 0.08 24 1 -0.00 -0.07 -0.02 0.03 0.28 0.07 -0.00 -0.17 -0.05 25 1 -0.07 0.02 -0.02 -0.38 0.21 0.03 0.12 -0.16 -0.07 26 1 -0.18 0.11 0.02 0.60 -0.32 0.03 0.04 0.00 0.05 27 6 -0.03 -0.00 -0.01 0.02 0.05 -0.01 -0.02 -0.02 -0.01 28 1 0.07 0.02 -0.00 -0.08 -0.03 0.05 0.04 0.05 -0.10 29 1 0.03 -0.03 0.04 0.00 -0.01 -0.20 -0.01 -0.01 -0.01 30 1 0.02 0.05 -0.11 -0.02 -0.12 -0.03 0.03 0.06 -0.10 31 6 -0.04 -0.01 -0.02 0.02 0.04 -0.03 -0.01 0.00 -0.03 32 1 -0.03 0.11 0.07 -0.03 -0.11 0.11 -0.02 -0.02 0.04 33 1 0.07 -0.06 0.02 -0.04 0.11 0.11 0.06 -0.01 0.07 34 1 0.09 -0.02 -0.02 -0.06 -0.13 -0.03 0.08 -0.08 -0.04 55 56 57 A A A Frequencies -- 1340.5929 1372.9080 1378.0170 Red. masses -- 1.4050 1.4114 1.6024 Frc consts -- 1.4878 1.5674 1.7928 IR Inten -- 3.7055 43.4728 20.3068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.05 -0.01 0.01 0.06 -0.04 0.02 0.03 2 6 0.01 -0.02 0.02 0.02 -0.00 -0.01 0.05 -0.04 0.01 3 6 0.00 0.03 -0.00 0.01 -0.05 -0.02 0.01 0.03 -0.02 4 6 -0.01 -0.01 -0.00 -0.02 -0.04 -0.00 -0.03 -0.06 -0.00 5 6 -0.01 0.00 -0.00 -0.06 0.07 0.03 -0.06 0.09 0.00 6 6 0.05 0.01 0.00 -0.06 -0.04 -0.01 0.09 -0.06 -0.02 7 6 0.01 -0.02 -0.10 0.04 -0.00 -0.05 -0.04 0.02 0.05 8 6 -0.04 0.02 0.12 0.06 -0.00 0.02 -0.07 -0.00 -0.03 9 6 -0.02 0.00 -0.00 -0.06 0.00 -0.00 0.06 -0.01 0.00 10 6 0.02 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.02 11 1 -0.02 -0.01 -0.01 0.06 -0.07 -0.06 -0.07 0.08 0.06 12 1 0.02 -0.00 0.00 0.07 -0.02 -0.09 -0.08 0.02 0.11 13 1 -0.02 0.01 -0.01 0.06 0.04 -0.07 -0.08 -0.05 0.09 14 8 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.00 15 1 -0.49 0.05 0.13 -0.42 0.04 0.01 0.44 -0.02 -0.02 16 1 0.74 -0.07 -0.14 -0.11 0.00 -0.04 0.11 0.00 0.05 17 1 -0.28 -0.13 -0.03 0.49 0.14 0.05 -0.41 0.22 -0.08 18 6 0.01 -0.00 0.00 0.02 -0.02 -0.01 0.02 -0.03 -0.00 19 1 -0.01 -0.01 -0.01 -0.03 -0.05 0.01 -0.04 -0.06 -0.01 20 1 -0.00 0.01 0.01 -0.05 0.06 0.06 -0.03 0.07 0.04 21 1 -0.02 0.01 -0.01 -0.05 0.07 -0.03 -0.06 0.08 -0.03 22 1 0.04 0.01 0.01 0.53 0.24 -0.08 0.46 0.19 -0.04 23 1 0.01 -0.11 -0.03 0.04 0.10 0.02 0.04 -0.14 -0.05 24 1 -0.00 -0.00 -0.00 0.04 0.18 0.03 0.01 0.08 0.02 25 1 0.00 0.02 0.02 -0.15 0.13 0.02 -0.29 0.23 0.04 26 1 -0.04 0.00 -0.04 0.00 0.03 0.06 -0.05 0.02 -0.01 27 6 0.01 -0.00 0.01 0.00 -0.01 -0.00 0.02 -0.01 0.00 28 1 -0.01 -0.01 0.01 -0.01 0.03 -0.07 -0.05 0.01 -0.06 29 1 -0.02 0.01 -0.02 -0.03 0.01 -0.05 -0.04 0.03 -0.05 30 1 -0.00 0.00 0.04 0.02 0.03 -0.04 0.01 -0.00 0.00 31 6 0.01 -0.00 0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 32 1 0.01 -0.01 -0.04 -0.01 -0.02 0.04 0.00 -0.03 0.01 33 1 -0.02 -0.00 -0.04 0.01 0.01 0.04 -0.01 0.02 0.01 34 1 -0.03 0.02 0.01 -0.00 -0.02 -0.01 -0.02 -0.03 -0.01 58 59 60 A A A Frequencies -- 1393.8587 1396.0494 1411.1923 Red. masses -- 1.4838 1.5824 1.3590 Frc consts -- 1.6984 1.8170 1.5946 IR Inten -- 1.6108 0.8111 60.1160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.07 -0.04 0.04 0.00 -0.00 -0.00 -0.01 2 6 0.06 -0.08 -0.01 0.13 -0.04 0.00 -0.00 0.00 0.00 3 6 -0.00 0.15 0.01 -0.06 -0.12 -0.03 0.00 -0.01 -0.00 4 6 0.00 -0.02 -0.01 0.01 0.07 0.00 -0.00 -0.00 0.00 5 6 0.04 -0.01 -0.01 0.04 -0.06 -0.02 -0.00 0.00 -0.00 6 6 -0.04 -0.01 -0.00 0.01 0.01 0.01 0.03 -0.00 -0.00 7 6 0.01 -0.00 -0.01 0.00 0.00 -0.01 -0.03 0.00 0.01 8 6 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 -0.01 9 6 -0.01 0.00 0.00 -0.00 0.00 0.00 0.07 -0.01 -0.00 10 6 -0.01 0.00 0.01 0.00 0.00 -0.00 -0.13 0.02 0.08 11 1 0.05 -0.04 -0.03 -0.00 0.00 -0.00 0.47 -0.30 -0.20 12 1 0.04 -0.01 -0.05 0.00 -0.00 0.00 0.23 -0.08 -0.42 13 1 0.05 0.02 -0.04 -0.00 -0.00 0.00 0.50 0.15 -0.27 14 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 15 1 -0.10 0.01 -0.00 0.00 0.00 0.01 0.10 -0.01 -0.01 16 1 -0.06 0.00 -0.01 0.01 -0.01 -0.00 0.08 -0.00 0.01 17 1 0.20 0.14 0.02 -0.05 0.04 -0.00 -0.12 0.00 -0.02 18 6 -0.01 0.01 0.00 -0.02 0.00 0.01 0.00 -0.00 0.00 19 1 -0.03 -0.01 0.01 0.07 0.07 -0.02 -0.00 -0.00 -0.00 20 1 0.01 -0.07 -0.02 0.05 0.00 -0.07 0.00 0.01 -0.00 21 1 0.02 -0.07 0.00 0.06 0.00 0.04 0.00 0.01 0.00 22 1 -0.31 -0.18 0.05 -0.24 -0.06 0.05 0.03 0.01 -0.00 23 1 -0.03 -0.50 -0.13 0.02 0.24 0.08 0.00 0.02 0.01 24 1 -0.09 -0.27 -0.03 -0.01 0.51 0.16 0.00 0.01 0.00 25 1 -0.46 0.33 0.05 -0.31 0.15 0.03 0.02 -0.02 -0.00 26 1 -0.05 -0.02 -0.03 -0.47 0.35 0.07 -0.00 0.00 -0.01 27 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 -0.00 28 1 -0.02 0.06 -0.12 -0.04 0.04 -0.10 -0.00 -0.01 0.01 29 1 -0.05 0.01 -0.09 -0.07 0.03 -0.08 0.00 0.00 0.00 30 1 0.04 0.03 -0.09 0.04 0.03 -0.05 -0.00 -0.00 0.01 31 6 -0.01 -0.00 -0.02 0.01 -0.02 -0.00 0.00 -0.00 0.00 32 1 -0.02 -0.01 0.05 0.02 0.06 0.01 0.00 0.00 -0.01 33 1 0.05 -0.02 0.03 -0.06 0.02 -0.00 -0.01 0.01 -0.01 34 1 0.02 -0.02 -0.02 -0.03 0.04 0.01 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 1428.5968 1447.1814 1449.4716 Red. masses -- 1.2446 1.2517 1.2293 Frc consts -- 1.4965 1.5445 1.5217 IR Inten -- 7.5629 2.4937 7.2025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.00 0.01 2 6 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.03 -0.02 -0.01 3 6 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.01 -0.01 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 5 6 0.00 -0.00 -0.00 0.01 0.03 0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.01 -0.01 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 8 0.00 0.00 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 0.01 0.00 16 1 0.03 0.00 -0.01 0.01 -0.01 -0.00 0.01 0.01 -0.01 17 1 0.03 0.06 -0.01 0.02 -0.02 0.01 0.04 0.07 0.00 18 6 -0.00 -0.00 0.00 -0.08 -0.12 0.01 -0.00 0.00 0.00 19 1 0.02 0.01 -0.01 0.44 0.28 -0.09 0.00 0.01 -0.01 20 1 0.01 0.02 -0.01 0.17 0.49 -0.26 0.01 -0.01 -0.02 21 1 0.01 0.02 0.01 0.25 0.49 0.20 0.01 0.00 0.01 22 1 -0.02 -0.01 0.00 -0.02 -0.02 -0.00 -0.03 -0.01 0.01 23 1 0.01 -0.02 -0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.01 24 1 0.01 -0.01 -0.02 -0.01 -0.06 -0.01 0.00 0.06 -0.00 25 1 -0.05 0.05 -0.00 0.00 -0.00 -0.00 -0.08 0.12 0.02 26 1 -0.00 0.00 0.03 0.02 -0.02 -0.01 -0.06 0.06 0.08 27 6 0.00 0.01 -0.09 -0.00 -0.00 0.00 0.00 0.02 -0.10 28 1 0.03 -0.22 0.31 0.01 0.01 -0.01 0.03 -0.23 0.33 29 1 0.09 0.08 0.37 -0.00 -0.01 -0.02 0.12 0.07 0.39 30 1 -0.13 -0.00 0.34 0.01 0.00 -0.02 -0.15 -0.04 0.36 31 6 0.04 -0.08 -0.05 -0.00 0.00 0.00 -0.03 0.08 0.04 32 1 0.01 0.33 0.27 -0.00 -0.01 -0.01 -0.03 -0.34 -0.19 33 1 -0.24 0.21 0.28 0.01 -0.01 -0.01 0.27 -0.20 -0.22 34 1 -0.17 0.37 0.02 0.01 -0.01 -0.00 0.14 -0.35 -0.02 64 65 66 A A A Frequencies -- 1494.6342 1503.3949 1507.0133 Red. masses -- 1.0568 1.0487 1.0802 Frc consts -- 1.3909 1.3966 1.4454 IR Inten -- 11.4289 8.2250 0.8734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.03 0.03 3 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.05 0.00 0.03 4 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 9 6 -0.01 0.00 0.02 -0.00 -0.02 0.00 -0.00 0.00 -0.00 10 6 -0.04 -0.00 -0.04 -0.00 -0.06 0.01 -0.00 0.00 -0.00 11 1 0.22 0.43 0.42 0.46 0.05 0.12 -0.00 0.00 -0.00 12 1 0.20 -0.07 -0.36 0.05 0.72 -0.11 -0.00 -0.00 0.00 13 1 0.16 -0.30 0.54 -0.45 0.07 -0.14 0.00 -0.00 0.00 14 8 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 15 1 -0.04 0.00 0.01 -0.00 -0.01 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 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 19 1 0.00 0.00 0.00 -0.00 -0.00 0.01 0.05 0.02 0.07 20 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 0.07 0.06 21 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.04 -0.03 -0.03 22 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 23 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.47 -0.08 0.13 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.23 0.08 -0.43 25 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 -0.36 -0.02 26 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.04 -0.42 27 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 28 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.15 -0.00 0.06 29 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.06 0.02 -0.09 30 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.19 0.07 31 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 32 1 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.03 -0.09 0.03 33 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.09 -0.03 0.07 34 1 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.05 -0.00 67 68 69 A A A Frequencies -- 1509.6856 1513.8948 1520.3955 Red. masses -- 1.0460 1.0636 1.0559 Frc consts -- 1.4045 1.4362 1.4381 IR Inten -- 9.1425 1.5928 8.0329 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 -0.00 -0.00 2 6 -0.00 -0.00 -0.01 0.02 0.03 0.03 -0.00 0.01 0.01 3 6 0.00 -0.00 -0.00 0.03 -0.00 -0.01 0.01 -0.00 -0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 0.01 5 6 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 0.01 0.00 6 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 13 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 14 8 -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 -0.01 0.00 -0.00 16 1 0.01 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 17 1 -0.02 0.04 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.00 18 6 -0.01 0.00 -0.05 0.00 -0.00 -0.00 -0.04 0.04 0.01 19 1 0.11 -0.03 0.70 0.03 0.02 0.03 -0.36 -0.22 0.02 20 1 -0.10 0.46 0.05 -0.04 0.03 0.04 0.42 -0.16 -0.45 21 1 0.20 -0.46 0.03 -0.04 -0.01 -0.02 0.53 -0.12 0.26 22 1 0.01 0.00 0.01 0.02 0.00 -0.00 0.09 0.06 -0.01 23 1 -0.03 0.01 -0.01 -0.27 0.03 -0.07 0.03 0.01 0.01 24 1 -0.01 0.00 0.03 -0.13 -0.03 0.25 0.03 0.03 -0.02 25 1 0.03 0.05 0.00 -0.14 -0.23 -0.01 -0.01 -0.04 -0.00 26 1 0.01 0.01 0.06 -0.03 -0.02 -0.27 0.01 -0.02 -0.05 27 6 -0.00 0.00 -0.00 0.03 -0.01 -0.00 0.00 -0.00 0.00 28 1 0.00 0.01 -0.01 -0.30 -0.18 0.11 0.02 -0.01 0.02 29 1 0.02 -0.01 0.01 -0.25 0.28 0.14 -0.04 0.02 -0.02 30 1 -0.01 -0.02 0.00 0.10 0.06 -0.18 0.02 0.06 0.00 31 6 0.00 0.00 0.00 -0.03 -0.00 -0.01 -0.00 0.00 -0.01 32 1 0.00 0.01 0.00 -0.01 -0.18 -0.16 -0.02 -0.07 0.04 33 1 -0.01 0.00 -0.01 0.16 0.00 0.33 0.07 -0.02 0.06 34 1 -0.01 -0.01 0.00 0.30 0.23 -0.01 -0.00 0.06 0.00 70 71 72 A A A Frequencies -- 1525.3555 1527.6771 1535.3247 Red. masses -- 1.0618 1.0675 1.0545 Frc consts -- 1.4556 1.4679 1.4645 IR Inten -- 2.1146 2.0303 3.7817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.00 -0.01 -0.03 -0.03 0.02 -0.01 2 6 -0.01 -0.02 -0.02 -0.02 -0.03 -0.03 0.02 0.00 0.01 3 6 -0.04 0.00 0.01 -0.02 -0.00 0.01 0.01 -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 0.01 0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 12 1 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 13 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 8 -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 0.01 -0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 17 1 -0.00 -0.00 -0.00 -0.05 -0.04 -0.00 -0.00 -0.01 0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.02 -0.01 -0.01 0.04 0.02 -0.01 0.01 0.01 -0.00 20 1 0.02 -0.01 -0.02 -0.04 0.01 0.04 -0.02 0.00 0.02 21 1 0.02 0.00 0.01 -0.06 0.02 -0.03 -0.02 0.01 -0.01 22 1 -0.02 -0.00 0.00 -0.03 -0.01 0.00 0.01 0.00 -0.00 23 1 0.32 -0.05 0.09 0.12 -0.01 0.04 -0.10 0.03 -0.03 24 1 0.15 0.05 -0.29 0.05 0.02 -0.11 -0.05 -0.00 0.10 25 1 0.14 0.22 0.02 0.24 0.28 0.02 -0.06 -0.08 -0.00 26 1 0.04 0.02 0.26 0.04 0.04 0.36 -0.03 0.01 -0.10 27 6 0.01 0.02 0.01 0.00 -0.02 0.01 -0.03 0.03 0.01 28 1 -0.21 -0.00 -0.09 0.04 -0.05 0.09 0.19 0.22 -0.21 29 1 0.05 -0.00 0.09 -0.20 0.13 -0.09 0.41 -0.37 -0.04 30 1 -0.03 -0.22 -0.10 0.10 0.25 -0.05 -0.18 -0.33 0.20 31 6 -0.03 -0.02 0.01 -0.01 0.02 -0.04 -0.01 -0.00 -0.02 32 1 0.09 0.07 -0.41 -0.13 -0.35 0.31 -0.06 -0.28 0.05 33 1 -0.10 0.11 0.25 0.36 -0.13 0.24 0.26 -0.06 0.31 34 1 0.48 0.13 -0.01 -0.16 0.26 0.01 0.08 0.28 0.00 73 74 75 A A A Frequencies -- 1546.1977 1689.0122 1744.6098 Red. masses -- 1.0540 6.5420 6.9517 Frc consts -- 1.4846 10.9959 12.4664 IR Inten -- 3.5135 188.3036 2.3426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 -0.01 -0.02 0.01 0.02 -0.01 -0.00 2 6 0.00 -0.00 -0.01 0.00 0.01 -0.00 -0.02 0.00 0.00 3 6 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.06 0.01 -0.01 4 6 -0.00 0.00 0.00 -0.05 -0.01 0.01 -0.49 -0.06 0.10 5 6 0.00 -0.00 -0.00 0.04 0.01 -0.01 0.51 0.01 -0.11 6 6 0.01 0.00 -0.00 -0.08 0.01 -0.00 -0.04 0.00 0.01 7 6 -0.00 0.00 0.00 0.44 -0.05 -0.15 -0.04 0.02 0.02 8 6 0.00 -0.00 -0.00 -0.43 0.05 0.13 0.03 -0.01 -0.01 9 6 -0.00 0.00 -0.00 0.09 0.03 0.20 -0.01 -0.01 -0.05 10 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 11 1 -0.00 -0.00 -0.00 0.03 -0.06 -0.06 -0.00 0.01 0.01 12 1 -0.00 0.00 0.00 -0.06 0.02 0.08 0.01 -0.00 -0.02 13 1 -0.00 0.00 -0.00 0.04 0.03 -0.07 -0.01 -0.01 0.01 14 8 0.00 0.00 0.00 -0.02 -0.02 -0.13 0.00 0.00 0.03 15 1 0.00 -0.01 -0.00 0.37 0.01 0.19 -0.01 0.00 -0.02 16 1 -0.01 -0.01 0.01 -0.49 0.01 -0.14 0.05 -0.01 0.02 17 1 -0.01 -0.01 -0.00 0.20 -0.01 0.02 -0.06 0.11 -0.01 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.02 0.01 19 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.16 0.12 -0.02 20 1 -0.01 -0.00 0.01 -0.01 -0.01 0.01 -0.14 -0.10 0.13 21 1 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 -0.18 -0.11 -0.07 22 1 0.00 0.00 0.00 0.05 0.05 -0.01 0.24 0.37 -0.01 23 1 -0.14 0.02 -0.04 0.02 0.01 0.01 0.15 0.10 0.04 24 1 -0.07 -0.01 0.13 0.02 0.02 -0.01 0.13 0.20 -0.08 25 1 0.00 0.08 0.01 -0.01 -0.01 -0.00 0.01 -0.02 0.00 26 1 0.04 -0.01 0.07 0.03 -0.02 -0.00 0.05 -0.05 -0.05 27 6 -0.03 -0.03 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.53 0.05 0.15 0.01 0.00 0.01 -0.01 -0.02 0.02 29 1 -0.08 -0.07 -0.30 -0.01 -0.00 -0.02 -0.01 0.02 0.02 30 1 0.04 0.47 0.26 0.00 0.01 0.01 0.00 0.01 -0.01 31 6 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.07 0.07 -0.30 0.01 0.01 -0.01 -0.00 0.01 0.01 33 1 -0.11 0.10 0.13 -0.02 0.01 0.00 0.01 -0.01 -0.02 34 1 0.32 0.04 -0.01 0.01 -0.01 -0.00 -0.01 -0.01 0.00 76 77 78 A A A Frequencies -- 1789.7900 2984.9013 3012.3819 Red. masses -- 8.8950 1.0819 1.0688 Frc consts -- 16.7880 5.6795 5.7144 IR Inten -- 95.5095 17.2473 32.2710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 3 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.01 -0.06 4 6 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.03 -0.00 -0.01 0.01 -0.00 -0.08 0.00 0.00 -0.00 7 6 -0.18 0.03 0.08 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 0.18 -0.03 -0.11 0.00 0.00 0.00 0.00 -0.00 0.00 9 6 0.01 0.10 0.63 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.01 -0.04 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.06 -0.11 -0.13 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.14 0.04 0.21 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.07 0.06 -0.16 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 8 -0.03 -0.06 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.36 0.00 -0.14 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 16 1 0.20 -0.00 0.09 -0.00 -0.01 -0.03 -0.00 -0.00 -0.00 17 1 -0.08 0.01 -0.02 -0.11 0.06 0.98 0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 20 1 -0.01 -0.00 0.01 0.01 0.00 0.01 -0.00 0.00 -0.00 21 1 -0.02 -0.00 -0.01 0.01 -0.00 -0.03 -0.00 0.00 0.01 22 1 0.01 0.02 -0.00 -0.00 0.01 0.00 0.02 -0.02 -0.01 23 1 0.01 0.01 0.00 0.00 0.00 -0.00 -0.22 -0.20 0.89 24 1 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.24 0.06 -0.16 25 1 0.00 0.00 -0.00 0.00 0.01 -0.05 -0.00 0.01 -0.12 26 1 0.00 -0.00 0.00 -0.01 -0.02 0.01 0.05 0.07 -0.02 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 -0.00 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.03 -0.02 29 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 -0.01 30 1 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 31 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 34 1 -0.00 0.00 -0.00 -0.00 0.01 -0.04 0.00 -0.00 0.00 79 80 81 A A A Frequencies -- 3026.4396 3031.7539 3039.5754 Red. masses -- 1.0618 1.0400 1.0382 Frc consts -- 5.7301 5.6320 5.6513 IR Inten -- 17.6750 30.7834 33.6741 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.02 -0.03 -0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 3 6 0.02 -0.01 0.02 0.00 -0.00 0.00 0.01 -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 6 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 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 8 -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 -0.00 -0.00 -0.01 17 1 -0.01 0.00 0.04 -0.00 0.00 0.03 -0.00 0.00 0.04 18 6 -0.00 -0.00 0.00 0.04 0.03 -0.02 0.00 0.00 -0.00 19 1 -0.01 0.02 0.00 0.24 -0.31 -0.05 0.01 -0.01 -0.00 20 1 0.02 0.00 0.02 -0.36 -0.01 -0.36 -0.01 -0.00 -0.01 21 1 0.02 0.00 -0.04 -0.33 -0.05 0.68 -0.01 -0.00 0.03 22 1 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 23 1 0.02 0.01 -0.03 0.00 0.00 -0.01 0.01 0.01 -0.03 24 1 -0.27 0.06 -0.15 -0.02 0.00 -0.01 -0.14 0.03 -0.08 25 1 -0.00 -0.10 0.74 -0.00 -0.00 0.03 0.00 -0.02 0.11 26 1 0.27 0.44 -0.12 0.01 0.01 -0.00 0.03 0.05 -0.01 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 28 1 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.03 0.11 0.06 29 1 -0.03 -0.03 0.01 -0.00 -0.00 0.00 -0.12 -0.14 0.04 30 1 0.03 -0.01 0.01 0.00 -0.00 0.00 0.13 -0.04 0.04 31 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.01 -0.04 -0.03 32 1 0.08 -0.01 0.02 0.02 -0.00 0.01 -0.42 0.05 -0.11 33 1 -0.06 -0.09 0.03 -0.02 -0.02 0.01 0.28 0.44 -0.16 34 1 -0.01 0.02 -0.14 -0.00 0.00 -0.04 0.05 -0.07 0.62 82 83 84 A A A Frequencies -- 3044.1418 3047.9733 3050.2941 Red. masses -- 1.0387 1.0814 1.0438 Frc consts -- 5.6712 5.9190 5.7221 IR Inten -- 3.2578 52.0721 19.0669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.01 -0.01 3 6 0.00 -0.00 0.00 -0.05 0.02 -0.05 -0.02 0.01 -0.02 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.02 -0.01 -0.05 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.03 -0.47 0.46 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.29 -0.01 -0.21 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 0.04 0.59 0.29 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 1 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 17 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.04 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 22 1 0.00 -0.00 -0.00 -0.02 0.04 0.01 -0.01 0.02 0.00 23 1 0.00 0.00 -0.00 -0.08 -0.05 0.23 -0.02 -0.01 0.06 24 1 -0.00 0.00 -0.00 0.69 -0.17 0.38 0.27 -0.06 0.15 25 1 0.00 -0.00 0.00 -0.00 -0.02 0.12 0.00 -0.02 0.18 26 1 -0.00 -0.00 0.00 0.16 0.26 -0.07 0.07 0.11 -0.03 27 6 0.00 0.00 -0.00 0.00 0.01 -0.02 -0.01 -0.02 0.04 28 1 -0.00 0.00 0.00 -0.05 0.16 0.09 0.11 -0.37 -0.22 29 1 -0.00 -0.00 0.00 -0.18 -0.21 0.07 0.38 0.44 -0.14 30 1 0.00 -0.00 0.00 0.20 -0.06 0.06 -0.42 0.12 -0.12 31 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.01 32 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.12 0.02 -0.03 33 1 0.00 0.00 -0.00 0.00 0.01 -0.00 0.08 0.12 -0.04 34 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 0.19 85 86 87 A A A Frequencies -- 3068.7165 3080.7705 3099.9281 Red. masses -- 1.1036 1.0971 1.0994 Frc consts -- 6.1230 6.1350 6.2247 IR Inten -- 38.5285 18.2557 11.2408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 -0.03 -0.06 0.06 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.09 0.01 11 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 0.48 -0.51 12 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 13 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 0.62 0.34 14 8 -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 0.01 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 17 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.02 -0.01 -0.09 0.00 -0.00 0.00 19 1 -0.00 0.00 -0.00 -0.10 0.12 0.00 -0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.58 0.02 0.53 -0.00 -0.00 -0.00 21 1 -0.00 -0.00 0.01 -0.27 -0.04 0.53 0.00 0.00 -0.00 22 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 23 1 0.05 0.04 -0.18 0.00 -0.00 -0.00 0.00 0.00 -0.00 24 1 -0.11 0.03 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 -0.01 0.06 -0.58 0.00 -0.00 0.01 0.00 -0.00 0.00 26 1 0.40 0.63 -0.15 -0.00 -0.01 0.00 0.00 0.00 -0.00 27 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 0.01 -0.03 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 1 -0.05 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.04 -0.06 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 0.01 -0.01 0.07 -0.00 0.00 -0.01 0.00 -0.00 0.01 88 89 90 A A A Frequencies -- 3101.8001 3110.8684 3118.8689 Red. masses -- 1.1015 1.1008 1.1010 Frc consts -- 6.2438 6.2765 6.3102 IR Inten -- 35.7806 20.8053 36.2431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.01 -0.01 -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 6 -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 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 16 1 -0.00 -0.00 -0.01 -0.00 -0.01 -0.05 -0.00 -0.00 -0.02 17 1 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.03 0.04 0.01 20 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 21 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 23 1 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 24 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 25 1 0.00 -0.01 0.06 -0.00 0.00 -0.03 0.00 -0.00 -0.00 26 1 -0.04 -0.06 0.01 0.02 0.03 -0.01 0.01 0.02 -0.00 27 6 -0.01 -0.01 -0.00 -0.07 -0.05 -0.01 -0.02 -0.02 -0.01 28 1 -0.02 0.05 0.03 -0.09 0.24 0.15 -0.04 0.12 0.08 29 1 0.04 0.05 -0.01 0.42 0.49 -0.17 0.13 0.15 -0.05 30 1 0.06 -0.02 0.02 0.55 -0.18 0.17 0.11 -0.04 0.04 31 6 0.02 0.05 -0.07 0.02 -0.00 0.02 -0.08 -0.01 -0.03 32 1 0.09 0.00 0.01 -0.24 0.03 -0.06 0.81 -0.11 0.20 33 1 -0.37 -0.58 0.18 -0.01 -0.02 0.01 0.18 0.32 -0.11 34 1 0.06 -0.06 0.67 -0.00 0.01 -0.14 0.00 -0.03 0.25 91 92 93 A A A Frequencies -- 3122.3107 3125.6760 3148.1857 Red. masses -- 1.1006 1.1020 1.0892 Frc consts -- 6.3219 6.3436 6.3605 IR Inten -- 23.4362 27.8612 39.9490 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 4 6 -0.01 0.01 0.00 0.00 -0.00 0.00 0.04 -0.07 -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 6 -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 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 14 8 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 0.01 16 1 0.00 0.00 0.01 0.00 0.01 0.04 -0.00 -0.00 -0.01 17 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 18 6 0.07 -0.06 -0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 19 1 -0.52 0.72 0.11 -0.02 0.03 0.00 -0.06 0.09 0.01 20 1 -0.24 -0.02 -0.25 -0.01 -0.00 -0.01 -0.02 0.00 -0.02 21 1 -0.08 -0.03 0.21 -0.00 -0.00 0.01 -0.01 -0.00 0.02 22 1 0.05 -0.10 -0.02 -0.00 0.00 0.00 -0.42 0.88 0.17 23 1 0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.00 -0.01 0.01 24 1 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.05 0.01 -0.02 25 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 26 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 27 6 -0.00 0.00 0.00 0.05 -0.07 -0.02 -0.00 0.00 -0.00 28 1 0.01 -0.03 -0.02 -0.20 0.66 0.40 0.00 -0.00 -0.00 29 1 -0.01 -0.02 0.01 0.10 0.09 -0.04 -0.00 -0.00 0.00 30 1 0.01 -0.00 0.00 -0.53 0.14 -0.17 0.01 -0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.04 0.01 -0.01 -0.08 0.01 -0.02 0.00 -0.00 0.00 33 1 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 34 1 0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.00 0.00 0.00 94 95 96 A A A Frequencies -- 3161.2528 3167.4681 3172.3179 Red. masses -- 1.0909 1.1009 1.0866 Frc consts -- 6.4235 6.5076 6.4427 IR Inten -- 8.6561 14.6495 4.5583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 0.02 -0.00 0.00 0.01 -0.00 -0.01 -0.08 8 6 0.00 -0.01 -0.08 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 9 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 6 0.01 0.00 0.01 -0.06 -0.01 -0.07 -0.00 -0.00 -0.01 11 1 0.00 0.01 -0.01 -0.02 -0.18 0.16 -0.00 -0.01 0.01 12 1 -0.10 -0.00 -0.07 0.76 0.03 0.53 0.06 0.00 0.04 13 1 -0.00 -0.01 -0.01 0.01 0.22 0.10 0.00 0.02 0.01 14 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 1 -0.01 0.15 0.96 0.00 0.02 0.10 -0.00 0.03 0.19 16 1 -0.01 -0.03 -0.17 -0.01 -0.02 -0.10 0.05 0.15 0.96 17 1 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.04 18 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.00 0.01 21 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 22 1 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 23 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 1 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 -0.00 0.00 26 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 28 1 -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 0.01 0.01 -0.00 30 1 -0.01 0.00 -0.00 -0.01 0.00 -0.00 0.06 -0.02 0.02 31 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 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 -0.00 -0.00 0.00 34 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Molecular mass: 192.15142 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1578.291422 4557.363730 5341.919414 X 0.999866 0.003053 -0.016068 Y -0.003042 0.999995 0.000688 Z 0.016070 -0.000639 0.999871 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05488 0.01901 0.01621 Rotational constants (GHZ): 1.14348 0.39601 0.33785 Zero-point vibrational energy 792831.4 (Joules/Mol) 189.49125 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 52.99 66.06 95.81 167.46 172.72 (Kelvin) 213.21 245.50 300.53 303.31 327.18 373.28 396.47 425.04 431.68 487.18 496.34 542.08 585.86 623.07 657.22 694.97 712.57 811.41 848.98 904.28 961.49 1065.57 1163.51 1216.78 1237.57 1278.34 1307.17 1348.05 1380.33 1380.48 1394.85 1417.53 1466.29 1489.51 1505.77 1524.39 1531.91 1557.27 1578.09 1623.46 1657.81 1680.79 1727.50 1750.83 1788.42 1800.54 1837.98 1885.17 1908.41 1928.81 1975.31 1982.66 2005.45 2008.60 2030.39 2055.43 2082.17 2085.47 2150.45 2163.05 2168.26 2172.10 2178.16 2187.51 2194.65 2197.99 2208.99 2224.63 2430.11 2510.10 2575.11 4294.61 4334.15 4354.37 4362.02 4373.27 4379.84 4385.35 4388.69 4415.20 4432.54 4460.11 4462.80 4475.85 4487.36 4492.31 4497.15 4529.54 4548.34 4557.28 4564.26 Zero-point correction= 0.301974 (Hartree/Particle) Thermal correction to Energy= 0.317448 Thermal correction to Enthalpy= 0.318392 Thermal correction to Gibbs Free Energy= 0.259600 Sum of electronic and zero-point Energies= -582.329941 Sum of electronic and thermal Energies= -582.314467 Sum of electronic and thermal Enthalpies= -582.313523 Sum of electronic and thermal Free Energies= -582.372315 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 199.202 58.822 123.739 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.665 Rotational 0.889 2.981 32.019 Vibrational 197.424 52.861 50.055 Vibration 1 0.594 1.982 5.423 Vibration 2 0.595 1.979 4.986 Vibration 3 0.598 1.970 4.252 Vibration 4 0.608 1.936 3.159 Vibration 5 0.609 1.933 3.100 Vibration 6 0.618 1.905 2.695 Vibration 7 0.626 1.879 2.428 Vibration 8 0.642 1.827 2.053 Vibration 9 0.643 1.824 2.037 Vibration 10 0.651 1.799 1.899 Vibration 11 0.668 1.747 1.666 Vibration 12 0.677 1.719 1.561 Vibration 13 0.690 1.682 1.443 Vibration 14 0.693 1.674 1.417 Vibration 15 0.719 1.598 1.219 Vibration 16 0.723 1.585 1.189 Vibration 17 0.747 1.520 1.052 Vibration 18 0.772 1.455 0.937 Vibration 19 0.794 1.398 0.849 Vibration 20 0.815 1.346 0.776 Vibration 21 0.839 1.288 0.702 Vibration 22 0.851 1.261 0.670 Vibration 23 0.920 1.109 0.516 Vibration 24 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.391267-119 -119.407527 -274.945991 Total V=0 0.309407D+20 19.490530 44.878604 Vib (Bot) 0.168426-133 -133.773591 -308.025076 Vib (Bot) 1 0.561926D+01 0.749679 1.726199 Vib (Bot) 2 0.450400D+01 0.653598 1.504966 Vib (Bot) 3 0.309855D+01 0.491159 1.130935 Vib (Bot) 4 0.175720D+01 0.244820 0.563720 Vib (Bot) 5 0.170227D+01 0.231029 0.531964 Vib (Bot) 6 0.136901D+01 0.136408 0.314092 Vib (Bot) 7 0.118079D+01 0.072174 0.166188 Vib (Bot) 8 0.951303D+00 -0.021681 -0.049923 Vib (Bot) 9 0.941859D+00 -0.026014 -0.059900 Vib (Bot) 10 0.867110D+00 -0.061926 -0.142589 Vib (Bot) 11 0.748860D+00 -0.125599 -0.289203 Vib (Bot) 12 0.699336D+00 -0.155314 -0.357623 Vib (Bot) 13 0.645400D+00 -0.190171 -0.437886 Vib (Bot) 14 0.633849D+00 -0.198014 -0.455945 Vib (Bot) 15 0.548862D+00 -0.260537 -0.599909 Vib (Bot) 16 0.536556D+00 -0.270385 -0.622584 Vib (Bot) 17 0.480973D+00 -0.317879 -0.731944 Vib (Bot) 18 0.435401D+00 -0.361111 -0.831489 Vib (Bot) 19 0.401384D+00 -0.396440 -0.912838 Vib (Bot) 20 0.373343D+00 -0.427892 -0.985257 Vib (Bot) 21 0.345346D+00 -0.461745 -1.063208 Vib (Bot) 22 0.333247D+00 -0.477234 -1.098871 Vib (Bot) 23 0.274531D+00 -0.561409 -1.292693 Vib (Bot) 24 0.255634D+00 -0.592381 -1.364008 Vib (V=0) 0.133188D+06 5.124466 11.799519 Vib (V=0) 1 0.614146D+01 0.788271 1.815062 Vib (V=0) 2 0.503167D+01 0.701712 1.615752 Vib (V=0) 3 0.363863D+01 0.560938 1.291608 Vib (V=0) 4 0.232695D+01 0.366787 0.844558 Vib (V=0) 5 0.227418D+01 0.356826 0.821622 Vib (V=0) 6 0.195746D+01 0.291694 0.671650 Vib (V=0) 7 0.178229D+01 0.250979 0.577901 Vib (V=0) 8 0.157470D+01 0.197197 0.454064 Vib (V=0) 9 0.156635D+01 0.194888 0.448747 Vib (V=0) 10 0.150094D+01 0.176363 0.406091 Vib (V=0) 11 0.140044D+01 0.146264 0.336786 Vib (V=0) 12 0.135969D+01 0.133441 0.307259 Vib (V=0) 13 0.131642D+01 0.119394 0.274915 Vib (V=0) 14 0.130732D+01 0.116382 0.267979 Vib (V=0) 15 0.124246D+01 0.094283 0.217094 Vib (V=0) 16 0.123341D+01 0.091108 0.209784 Vib (V=0) 17 0.119378D+01 0.076925 0.177127 Vib (V=0) 18 0.116300D+01 0.065581 0.151006 Vib (V=0) 19 0.114118D+01 0.057353 0.132061 Vib (V=0) 20 0.112401D+01 0.050769 0.116900 Vib (V=0) 21 0.110767D+01 0.044411 0.102260 Vib (V=0) 22 0.110088D+01 0.041739 0.096107 Vib (V=0) 23 0.107041D+01 0.029550 0.068041 Vib (V=0) 24 0.106156D+01 0.025944 0.059739 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104693D+09 8.019919 18.466547 Rotational 0.221894D+07 6.346145 14.612538 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000321 -0.000011181 0.000006318 2 6 0.000001816 0.000000909 -0.000008157 3 6 0.000000358 -0.000002147 -0.000003521 4 6 -0.000002530 -0.000001224 0.000000305 5 6 -0.000001001 0.000004775 0.000000660 6 6 0.000006223 0.000007836 -0.000012636 7 6 -0.000004375 -0.000009927 0.000009612 8 6 -0.000002328 0.000010024 0.000000672 9 6 0.000006275 -0.000003463 0.000000642 10 6 0.000004834 -0.000009721 0.000010874 11 1 -0.000000868 0.000002148 -0.000001838 12 1 -0.000002539 0.000002762 -0.000002990 13 1 -0.000002278 0.000001098 -0.000002442 14 8 -0.000003523 0.000005796 0.000001707 15 1 0.000001756 0.000000329 -0.000003623 16 1 -0.000000209 0.000001943 -0.000003536 17 1 -0.000002367 -0.000000508 0.000003376 18 6 -0.000003023 -0.000001292 -0.000001666 19 1 0.000000831 0.000001592 0.000000437 20 1 0.000001831 -0.000001297 0.000000221 21 1 -0.000000027 -0.000000591 0.000001242 22 1 0.000000229 -0.000000707 0.000000772 23 1 0.000002073 -0.000000285 0.000000100 24 1 -0.000000320 0.000000980 0.000000821 25 1 -0.000001453 -0.000000300 0.000000431 26 1 0.000000157 -0.000000132 0.000000795 27 6 -0.000001885 0.000008462 0.000004368 28 1 0.000002150 -0.000000946 -0.000000391 29 1 0.000000552 -0.000001260 -0.000001218 30 1 0.000000780 -0.000001604 -0.000001290 31 6 0.000004403 -0.000000386 0.000001521 32 1 -0.000000976 -0.000000877 -0.000000214 33 1 -0.000002443 -0.000000677 -0.000000801 34 1 -0.000001803 -0.000000131 -0.000000552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012636 RMS 0.000003795 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008148 RMS 0.000001932 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 --- 0.00099 0.00240 0.00270 0.00288 0.00351 Eigenvalues --- 0.00436 0.00480 0.00576 0.00956 0.01524 Eigenvalues --- 0.01667 0.01952 0.02305 0.03010 0.03314 Eigenvalues --- 0.03613 0.03762 0.04048 0.04216 0.04531 Eigenvalues --- 0.04611 0.04707 0.04786 0.04819 0.04931 Eigenvalues --- 0.04971 0.05244 0.05673 0.05710 0.05776 Eigenvalues --- 0.05947 0.06107 0.06465 0.07006 0.07925 Eigenvalues --- 0.08535 0.09931 0.10982 0.11477 0.12264 Eigenvalues --- 0.12319 0.12412 0.12468 0.12716 0.12736 Eigenvalues --- 0.12752 0.13402 0.13624 0.14615 0.14753 Eigenvalues --- 0.14836 0.15137 0.15366 0.15675 0.16328 Eigenvalues --- 0.17466 0.17675 0.18344 0.20025 0.20488 Eigenvalues --- 0.21333 0.21999 0.23858 0.25135 0.26889 Eigenvalues --- 0.27261 0.28732 0.29236 0.29989 0.30299 Eigenvalues --- 0.30967 0.31507 0.32144 0.32583 0.32671 Eigenvalues --- 0.33054 0.33323 0.33348 0.33435 0.33482 Eigenvalues --- 0.33590 0.33636 0.33799 0.33980 0.34020 Eigenvalues --- 0.34457 0.34562 0.34657 0.34741 0.35268 Eigenvalues --- 0.35427 0.35538 0.36065 0.58044 0.60963 Eigenvalues --- 0.83179 Angle between quadratic step and forces= 70.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029715 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91819 -0.00001 0.00000 -0.00003 -0.00003 2.91816 R2 2.97440 0.00001 0.00000 0.00003 0.00003 2.97443 R3 2.91658 -0.00000 0.00000 -0.00003 -0.00003 2.91655 R4 2.90783 0.00000 0.00000 -0.00000 -0.00000 2.90783 R5 2.89536 -0.00000 0.00000 0.00000 0.00000 2.89537 R6 2.07700 0.00000 0.00000 0.00000 0.00000 2.07701 R7 2.07512 0.00000 0.00000 0.00000 0.00000 2.07513 R8 2.84221 -0.00000 0.00000 -0.00001 -0.00001 2.84220 R9 2.08066 0.00000 0.00000 0.00000 0.00000 2.08066 R10 2.07649 0.00000 0.00000 0.00001 0.00001 2.07649 R11 2.53158 0.00000 0.00000 0.00000 0.00000 2.53158 R12 2.06029 0.00000 0.00000 0.00000 0.00000 2.06029 R13 2.90043 -0.00000 0.00000 0.00002 0.00002 2.90045 R14 2.85371 -0.00000 0.00000 -0.00001 -0.00001 2.85371 R15 2.84790 -0.00001 0.00000 -0.00005 -0.00005 2.84785 R16 2.08363 0.00000 0.00000 0.00001 0.00001 2.08363 R17 2.53486 0.00000 0.00000 0.00000 0.00000 2.53486 R18 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R19 2.81542 -0.00000 0.00000 -0.00001 -0.00001 2.81541 R20 2.05900 -0.00000 0.00000 -0.00001 -0.00001 2.05899 R21 2.87141 -0.00000 0.00000 -0.00002 -0.00002 2.87139 R22 2.31035 -0.00001 0.00000 -0.00001 -0.00001 2.31035 R23 2.07444 0.00000 0.00000 0.00001 0.00001 2.07445 R24 2.06267 0.00000 0.00000 0.00001 0.00001 2.06268 R25 2.07440 0.00000 0.00000 0.00001 0.00001 2.07441 R26 2.06844 0.00000 0.00000 0.00000 0.00000 2.06845 R27 2.07357 0.00000 0.00000 0.00000 0.00000 2.07358 R28 2.07707 -0.00000 0.00000 -0.00001 -0.00001 2.07706 R29 2.06915 0.00000 0.00000 0.00000 0.00000 2.06916 R30 2.07273 0.00000 0.00000 0.00000 0.00000 2.07273 R31 2.06960 0.00000 0.00000 0.00000 0.00000 2.06961 R32 2.06990 0.00000 0.00000 0.00000 0.00000 2.06991 R33 2.07264 0.00000 0.00000 0.00000 0.00000 2.07264 R34 2.07378 0.00000 0.00000 0.00000 0.00000 2.07379 A1 1.88129 0.00000 0.00000 -0.00003 -0.00003 1.88127 A2 1.92127 -0.00000 0.00000 0.00001 0.00001 1.92128 A3 1.89917 -0.00000 0.00000 0.00001 0.00001 1.89918 A4 1.94900 -0.00000 0.00000 -0.00000 -0.00000 1.94900 A5 1.91139 0.00000 0.00000 -0.00000 -0.00000 1.91139 A6 1.90110 0.00000 0.00000 0.00002 0.00002 1.90112 A7 1.97129 -0.00000 0.00000 0.00001 0.00001 1.97130 A8 1.89498 0.00000 0.00000 -0.00000 -0.00000 1.89498 A9 1.90729 0.00000 0.00000 0.00001 0.00001 1.90730 A10 1.90144 0.00000 0.00000 0.00001 0.00001 1.90145 A11 1.92466 -0.00000 0.00000 -0.00001 -0.00001 1.92465 A12 1.86066 -0.00000 0.00000 -0.00002 -0.00002 1.86064 A13 1.94476 0.00000 0.00000 0.00002 0.00002 1.94478 A14 1.93048 0.00000 0.00000 0.00002 0.00002 1.93049 A15 1.91664 -0.00000 0.00000 -0.00001 -0.00001 1.91663 A16 1.92022 -0.00000 0.00000 -0.00003 -0.00003 1.92019 A17 1.91218 -0.00000 0.00000 -0.00000 -0.00000 1.91217 A18 1.83652 0.00000 0.00000 -0.00000 -0.00000 1.83652 A19 2.17554 0.00000 0.00000 0.00002 0.00002 2.17556 A20 2.03851 -0.00000 0.00000 -0.00002 -0.00002 2.03849 A21 2.06897 0.00000 0.00000 0.00000 0.00000 2.06897 A22 2.13158 -0.00000 0.00000 -0.00003 -0.00003 2.13156 A23 2.11639 0.00000 0.00000 0.00000 0.00000 2.11639 A24 2.03400 0.00000 0.00000 0.00003 0.00003 2.03402 A25 1.97448 -0.00000 0.00000 -0.00004 -0.00004 1.97445 A26 1.95034 0.00000 0.00000 0.00003 0.00003 1.95037 A27 1.86154 -0.00000 0.00000 -0.00003 -0.00003 1.86151 A28 1.93474 -0.00000 0.00000 0.00001 0.00001 1.93475 A29 1.86723 0.00000 0.00000 -0.00000 -0.00000 1.86723 A30 1.86882 0.00000 0.00000 0.00003 0.00003 1.86885 A31 2.19530 0.00000 0.00000 0.00002 0.00002 2.19532 A32 2.04994 0.00000 0.00000 0.00003 0.00003 2.04998 A33 2.03795 -0.00001 0.00000 -0.00006 -0.00006 2.03789 A34 2.12085 -0.00001 0.00000 -0.00005 -0.00005 2.12080 A35 2.10799 0.00001 0.00000 0.00006 0.00006 2.10804 A36 2.05434 0.00000 0.00000 -0.00001 -0.00001 2.05433 A37 2.02963 -0.00000 0.00000 -0.00001 -0.00001 2.02962 A38 2.13349 0.00000 0.00000 0.00001 0.00001 2.13350 A39 2.12006 0.00000 0.00000 0.00000 0.00000 2.12006 A40 1.92750 0.00000 0.00000 0.00002 0.00002 1.92752 A41 1.91776 0.00000 0.00000 0.00004 0.00004 1.91780 A42 1.92776 0.00000 0.00000 0.00002 0.00002 1.92778 A43 1.91259 -0.00000 0.00000 -0.00004 -0.00004 1.91256 A44 1.86465 -0.00000 0.00000 -0.00001 -0.00001 1.86464 A45 1.91288 -0.00000 0.00000 -0.00003 -0.00003 1.91285 A46 1.93941 0.00000 0.00000 -0.00000 -0.00000 1.93941 A47 1.95828 -0.00000 0.00000 -0.00002 -0.00002 1.95826 A48 1.93812 -0.00000 0.00000 0.00002 0.00002 1.93814 A49 1.88567 -0.00000 0.00000 -0.00002 -0.00002 1.88565 A50 1.88449 -0.00000 0.00000 -0.00000 -0.00000 1.88449 A51 1.85407 0.00000 0.00000 0.00002 0.00002 1.85409 A52 1.95712 0.00000 0.00000 0.00001 0.00001 1.95713 A53 1.92075 0.00000 0.00000 0.00001 0.00001 1.92075 A54 1.94504 0.00000 0.00000 0.00002 0.00002 1.94506 A55 1.88383 -0.00000 0.00000 -0.00001 -0.00001 1.88382 A56 1.88051 -0.00000 0.00000 -0.00001 -0.00001 1.88050 A57 1.87347 -0.00000 0.00000 -0.00002 -0.00002 1.87344 A58 1.94680 0.00000 0.00000 0.00001 0.00001 1.94681 A59 1.92810 0.00000 0.00000 0.00002 0.00002 1.92812 A60 1.94195 0.00000 0.00000 0.00001 0.00001 1.94196 A61 1.88146 -0.00000 0.00000 -0.00001 -0.00001 1.88145 A62 1.88411 -0.00000 0.00000 -0.00002 -0.00002 1.88409 A63 1.87881 -0.00000 0.00000 -0.00001 -0.00001 1.87879 D1 -1.06645 -0.00000 0.00000 -0.00003 -0.00003 -1.06648 D2 1.04441 0.00000 0.00000 -0.00002 -0.00002 1.04439 D3 3.06746 0.00000 0.00000 -0.00003 -0.00003 3.06742 D4 1.06317 -0.00000 0.00000 -0.00004 -0.00004 1.06313 D5 -3.10915 -0.00000 0.00000 -0.00003 -0.00003 -3.10918 D6 -1.08611 -0.00000 0.00000 -0.00004 -0.00004 -1.08615 D7 -3.13785 -0.00000 0.00000 -0.00001 -0.00001 -3.13787 D8 -1.02699 0.00000 0.00000 0.00000 0.00000 -1.02699 D9 0.99606 0.00000 0.00000 -0.00001 -0.00001 0.99604 D10 0.76985 0.00000 0.00000 0.00019 0.00019 0.77004 D11 2.96814 -0.00000 0.00000 0.00020 0.00020 2.96834 D12 -1.27823 0.00000 0.00000 0.00023 0.00023 -1.27800 D13 -1.34254 0.00000 0.00000 0.00020 0.00020 -1.34234 D14 0.85575 0.00000 0.00000 0.00021 0.00021 0.85596 D15 2.89257 0.00000 0.00000 0.00024 0.00024 2.89281 D16 2.83341 0.00000 0.00000 0.00018 0.00018 2.83359 D17 -1.25148 -0.00000 0.00000 0.00019 0.00019 -1.25129 D18 0.78534 0.00000 0.00000 0.00022 0.00022 0.78556 D19 -1.19334 0.00000 0.00000 0.00003 0.00003 -1.19330 D20 0.90378 0.00000 0.00000 0.00003 0.00003 0.90382 D21 2.98008 -0.00000 0.00000 0.00002 0.00002 2.98010 D22 0.89563 -0.00000 0.00000 0.00001 0.00000 0.89564 D23 2.99275 -0.00000 0.00000 0.00001 0.00001 2.99276 D24 -1.21414 -0.00000 0.00000 -0.00001 -0.00001 -1.21414 D25 3.00886 0.00000 0.00000 0.00001 0.00001 3.00887 D26 -1.17720 0.00000 0.00000 0.00001 0.00001 -1.17719 D27 0.89909 -0.00000 0.00000 -0.00000 -0.00000 0.89909 D28 3.09055 0.00000 0.00000 0.00007 0.00007 3.09062 D29 -1.10033 0.00000 0.00000 0.00007 0.00007 -1.10025 D30 0.98548 0.00000 0.00000 0.00008 0.00008 0.98555 D31 1.03815 -0.00000 0.00000 0.00010 0.00010 1.03825 D32 3.13046 -0.00000 0.00000 0.00010 0.00010 3.13056 D33 -1.06692 0.00000 0.00000 0.00011 0.00011 -1.06682 D34 -1.09793 0.00000 0.00000 0.00009 0.00009 -1.09784 D35 0.99438 0.00000 0.00000 0.00010 0.00010 0.99448 D36 3.08018 0.00000 0.00000 0.00010 0.00010 3.08028 D37 0.80629 0.00000 0.00000 -0.00011 -0.00011 0.80618 D38 -1.33552 0.00000 0.00000 -0.00011 -0.00011 -1.33562 D39 2.92826 -0.00000 0.00000 -0.00011 -0.00011 2.92815 D40 -1.30089 0.00000 0.00000 -0.00012 -0.00012 -1.30101 D41 2.84048 0.00000 0.00000 -0.00012 -0.00012 2.84037 D42 0.82107 -0.00000 0.00000 -0.00012 -0.00012 0.82095 D43 2.94590 0.00000 0.00000 -0.00010 -0.00010 2.94581 D44 0.80409 0.00000 0.00000 -0.00009 -0.00009 0.80400 D45 -1.21532 0.00000 0.00000 -0.00009 -0.00009 -1.21541 D46 -0.25485 -0.00000 0.00000 0.00010 0.00010 -0.25474 D47 2.86686 0.00000 0.00000 0.00017 0.00017 2.86703 D48 1.89284 0.00000 0.00000 0.00012 0.00012 1.89296 D49 -1.26865 0.00000 0.00000 0.00019 0.00019 -1.26846 D50 -2.37940 0.00000 0.00000 0.00011 0.00011 -2.37930 D51 0.74230 0.00000 0.00000 0.00017 0.00017 0.74248 D52 -0.00643 0.00000 0.00000 0.00007 0.00007 -0.00636 D53 3.08044 0.00000 0.00000 0.00015 0.00015 3.08059 D54 -3.12782 0.00000 0.00000 0.00000 0.00000 -3.12781 D55 -0.04094 0.00000 0.00000 0.00008 0.00008 -0.04086 D56 -0.26936 0.00000 0.00000 -0.00022 -0.00022 -0.26958 D57 -2.47596 -0.00000 0.00000 -0.00024 -0.00024 -2.47620 D58 1.77538 -0.00000 0.00000 -0.00028 -0.00028 1.77511 D59 2.92451 -0.00000 0.00000 -0.00029 -0.00029 2.92423 D60 0.71791 -0.00000 0.00000 -0.00030 -0.00030 0.71761 D61 -1.31393 -0.00000 0.00000 -0.00034 -0.00034 -1.31427 D62 -0.04016 -0.00000 0.00000 -0.00030 -0.00030 -0.04046 D63 2.07307 -0.00000 0.00000 -0.00033 -0.00033 2.07274 D64 -2.13810 -0.00000 0.00000 -0.00031 -0.00031 -2.13841 D65 3.04964 0.00000 0.00000 -0.00023 -0.00023 3.04941 D66 -1.12032 -0.00000 0.00000 -0.00027 -0.00027 -1.12058 D67 0.95170 0.00000 0.00000 -0.00024 -0.00024 0.95146 D68 1.90574 0.00000 0.00000 0.00043 0.00043 1.90618 D69 -1.23490 0.00000 0.00000 0.00032 0.00032 -1.23458 D70 -2.15752 0.00000 0.00000 0.00042 0.00042 -2.15710 D71 0.98502 -0.00000 0.00000 0.00030 0.00030 0.98532 D72 -0.12666 0.00000 0.00000 0.00044 0.00044 -0.12622 D73 3.01588 0.00000 0.00000 0.00032 0.00032 3.01620 D74 -3.13544 -0.00000 0.00000 -0.00002 -0.00002 -3.13547 D75 0.01042 -0.00000 0.00000 -0.00014 -0.00014 0.01028 D76 0.00521 0.00000 0.00000 0.00009 0.00009 0.00530 D77 -3.13211 0.00000 0.00000 -0.00003 -0.00003 -3.13214 D78 3.14112 -0.00000 0.00000 -0.00059 -0.00059 3.14053 D79 -0.00156 -0.00000 0.00000 -0.00054 -0.00054 -0.00210 D80 -0.00462 -0.00000 0.00000 -0.00048 -0.00048 -0.00510 D81 3.13589 -0.00000 0.00000 -0.00043 -0.00043 3.13546 D82 1.03129 0.00000 0.00000 0.00007 0.00007 1.03136 D83 -3.13997 0.00000 0.00000 0.00006 0.00006 -3.13990 D84 -1.02752 0.00000 0.00000 0.00006 0.00006 -1.02746 D85 -2.10923 -0.00000 0.00000 0.00002 0.00002 -2.10921 D86 0.00270 -0.00000 0.00000 0.00001 0.00001 0.00271 D87 2.11515 -0.00000 0.00000 0.00001 0.00001 2.11516 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001334 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-8.320942D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5442 -DE/DX = 0.0 ! ! R2 R(1,6) 1.574 -DE/DX = 0.0 ! ! R3 R(1,27) 1.5434 -DE/DX = 0.0 ! ! R4 R(1,31) 1.5388 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5322 -DE/DX = 0.0 ! ! R6 R(2,25) 1.0991 -DE/DX = 0.0 ! ! R7 R(2,26) 1.0981 -DE/DX = 0.0 ! ! R8 R(3,4) 1.504 -DE/DX = 0.0 ! ! R9 R(3,23) 1.101 -DE/DX = 0.0 ! ! R10 R(3,24) 1.0988 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3397 -DE/DX = 0.0 ! ! R12 R(4,22) 1.0903 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5348 -DE/DX = 0.0 ! ! R14 R(5,18) 1.5101 -DE/DX = 0.0 ! ! R15 R(6,7) 1.507 -DE/DX = 0.0 ! ! R16 R(6,17) 1.1026 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3414 -DE/DX = 0.0 ! ! R18 R(7,16) 1.0897 -DE/DX = 0.0 ! ! R19 R(8,9) 1.4899 -DE/DX = 0.0 ! ! R20 R(8,15) 1.0896 -DE/DX = 0.0 ! ! R21 R(9,10) 1.5195 -DE/DX = 0.0 ! ! R22 R(9,14) 1.2226 -DE/DX = 0.0 ! ! R23 R(10,11) 1.0977 -DE/DX = 0.0 ! ! R24 R(10,12) 1.0915 -DE/DX = 0.0 ! ! R25 R(10,13) 1.0977 -DE/DX = 0.0 ! ! R26 R(18,19) 1.0946 -DE/DX = 0.0 ! ! R27 R(18,20) 1.0973 -DE/DX = 0.0 ! ! R28 R(18,21) 1.0991 -DE/DX = 0.0 ! ! R29 R(27,28) 1.0949 -DE/DX = 0.0 ! ! R30 R(27,29) 1.0968 -DE/DX = 0.0 ! ! R31 R(27,30) 1.0952 -DE/DX = 0.0 ! ! R32 R(31,32) 1.0953 -DE/DX = 0.0 ! ! R33 R(31,33) 1.0968 -DE/DX = 0.0 ! ! R34 R(31,34) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,6) 107.7901 -DE/DX = 0.0 ! ! A2 A(2,1,27) 110.0807 -DE/DX = 0.0 ! ! A3 A(2,1,31) 108.8147 -DE/DX = 0.0 ! ! A4 A(6,1,27) 111.6693 -DE/DX = 0.0 ! ! A5 A(6,1,31) 109.5147 -DE/DX = 0.0 ! ! A6 A(27,1,31) 108.925 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9465 -DE/DX = 0.0 ! ! A8 A(1,2,25) 108.5741 -DE/DX = 0.0 ! ! A9 A(1,2,26) 109.2797 -DE/DX = 0.0 ! ! A10 A(3,2,25) 108.9447 -DE/DX = 0.0 ! ! A11 A(3,2,26) 110.2748 -DE/DX = 0.0 ! ! A12 A(25,2,26) 106.6081 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4265 -DE/DX = 0.0 ! ! A14 A(2,3,23) 110.6082 -DE/DX = 0.0 ! ! A15 A(2,3,24) 109.8154 -DE/DX = 0.0 ! ! A16 A(4,3,23) 110.0205 -DE/DX = 0.0 ! ! A17 A(4,3,24) 109.5597 -DE/DX = 0.0 ! ! A18 A(23,3,24) 105.225 -DE/DX = 0.0 ! ! A19 A(3,4,5) 124.6494 -DE/DX = 0.0 ! ! A20 A(3,4,22) 116.7978 -DE/DX = 0.0 ! ! A21 A(5,4,22) 118.5433 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.1308 -DE/DX = 0.0 ! ! A23 A(4,5,18) 121.2604 -DE/DX = 0.0 ! ! A24 A(6,5,18) 116.5395 -DE/DX = 0.0 ! ! A25 A(1,6,5) 113.1296 -DE/DX = 0.0 ! ! A26 A(1,6,7) 111.7463 -DE/DX = 0.0 ! ! A27 A(1,6,17) 106.6584 -DE/DX = 0.0 ! ! A28 A(5,6,7) 110.8525 -DE/DX = 0.0 ! ! A29 A(5,6,17) 106.9842 -DE/DX = 0.0 ! ! A30 A(7,6,17) 107.0755 -DE/DX = 0.0 ! ! A31 A(6,7,8) 125.7813 -DE/DX = 0.0 ! ! A32 A(6,7,16) 117.453 -DE/DX = 0.0 ! ! A33 A(8,7,16) 116.7657 -DE/DX = 0.0 ! ! A34 A(7,8,9) 121.5157 -DE/DX = 0.0 ! ! A35 A(7,8,15) 120.7788 -DE/DX = 0.0 ! ! A36 A(9,8,15) 117.7051 -DE/DX = 0.0 ! ! A37 A(8,9,10) 116.2894 -DE/DX = 0.0 ! ! A38 A(8,9,14) 122.24 -DE/DX = 0.0 ! ! A39 A(10,9,14) 121.4705 -DE/DX = 0.0 ! ! A40 A(9,10,11) 110.4375 -DE/DX = 0.0 ! ! A41 A(9,10,12) 109.8795 -DE/DX = 0.0 ! ! A42 A(9,10,13) 110.4523 -DE/DX = 0.0 ! ! A43 A(11,10,12) 109.5836 -DE/DX = 0.0 ! ! A44 A(11,10,13) 106.8366 -DE/DX = 0.0 ! ! A45 A(12,10,13) 109.5999 -DE/DX = 0.0 ! ! A46 A(5,18,19) 111.1198 -DE/DX = 0.0 ! ! A47 A(5,18,20) 112.2011 -DE/DX = 0.0 ! ! A48 A(5,18,21) 111.046 -DE/DX = 0.0 ! ! A49 A(19,18,20) 108.0408 -DE/DX = 0.0 ! ! A50 A(19,18,21) 107.9734 -DE/DX = 0.0 ! ! A51 A(20,18,21) 106.2305 -DE/DX = 0.0 ! ! A52 A(1,27,28) 112.1347 -DE/DX = 0.0 ! ! A53 A(1,27,29) 110.0507 -DE/DX = 0.0 ! ! A54 A(1,27,30) 111.4425 -DE/DX = 0.0 ! ! A55 A(28,27,29) 107.9356 -DE/DX = 0.0 ! ! A56 A(28,27,30) 107.7451 -DE/DX = 0.0 ! ! A57 A(29,27,30) 107.3419 -DE/DX = 0.0 ! ! A58 A(1,31,32) 111.5435 -DE/DX = 0.0 ! ! A59 A(1,31,33) 110.4718 -DE/DX = 0.0 ! ! A60 A(1,31,34) 111.2655 -DE/DX = 0.0 ! ! A61 A(32,31,33) 107.7999 -DE/DX = 0.0 ! ! A62 A(32,31,34) 107.9516 -DE/DX = 0.0 ! ! A63 A(33,31,34) 107.6477 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -61.1033 -DE/DX = 0.0 ! ! D2 D(6,1,2,25) 59.8403 -DE/DX = 0.0 ! ! D3 D(6,1,2,26) 175.7522 -DE/DX = 0.0 ! ! D4 D(27,1,2,3) 60.9152 -DE/DX = 0.0 ! ! D5 D(27,1,2,25) -178.1412 -DE/DX = 0.0 ! ! D6 D(27,1,2,26) -62.2293 -DE/DX = 0.0 ! ! D7 D(31,1,2,3) -179.7857 -DE/DX = 0.0 ! ! D8 D(31,1,2,25) -58.8421 -DE/DX = 0.0 ! ! D9 D(31,1,2,26) 57.0698 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 44.1091 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 170.0618 -DE/DX = 0.0 ! ! D12 D(2,1,6,17) -73.2372 -DE/DX = 0.0 ! ! D13 D(27,1,6,5) -76.9216 -DE/DX = 0.0 ! ! D14 D(27,1,6,7) 49.031 -DE/DX = 0.0 ! ! D15 D(27,1,6,17) 165.7321 -DE/DX = 0.0 ! ! D16 D(31,1,6,5) 162.3427 -DE/DX = 0.0 ! ! D17 D(31,1,6,7) -71.7046 -DE/DX = 0.0 ! ! D18 D(31,1,6,17) 44.9964 -DE/DX = 0.0 ! ! D19 D(2,1,27,28) -68.3731 -DE/DX = 0.0 ! ! D20 D(2,1,27,29) 51.783 -DE/DX = 0.0 ! ! D21 D(2,1,27,30) 170.7459 -DE/DX = 0.0 ! ! D22 D(6,1,27,28) 51.316 -DE/DX = 0.0 ! ! D23 D(6,1,27,29) 171.4721 -DE/DX = 0.0 ! ! D24 D(6,1,27,30) -69.565 -DE/DX = 0.0 ! ! D25 D(31,1,27,28) 172.3951 -DE/DX = 0.0 ! ! D26 D(31,1,27,29) -67.4488 -DE/DX = 0.0 ! ! D27 D(31,1,27,30) 51.5141 -DE/DX = 0.0 ! ! D28 D(2,1,31,32) 177.0755 -DE/DX = 0.0 ! ! D29 D(2,1,31,33) -63.044 -DE/DX = 0.0 ! ! D30 D(2,1,31,34) 56.4636 -DE/DX = 0.0 ! ! D31 D(6,1,31,32) 59.4816 -DE/DX = 0.0 ! ! D32 D(6,1,31,33) 179.3621 -DE/DX = 0.0 ! ! D33 D(6,1,31,34) -61.1303 -DE/DX = 0.0 ! ! D34 D(27,1,31,32) -62.9066 -DE/DX = 0.0 ! ! D35 D(27,1,31,33) 56.974 -DE/DX = 0.0 ! ! D36 D(27,1,31,34) 176.4815 -DE/DX = 0.0 ! ! D37 D(1,2,3,4) 46.1972 -DE/DX = 0.0 ! ! D38 D(1,2,3,23) -76.5196 -DE/DX = 0.0 ! ! D39 D(1,2,3,24) 167.7767 -DE/DX = 0.0 ! ! D40 D(25,2,3,4) -74.5357 -DE/DX = 0.0 ! ! D41 D(25,2,3,23) 162.7476 -DE/DX = 0.0 ! ! D42 D(25,2,3,24) 47.0439 -DE/DX = 0.0 ! ! D43 D(26,2,3,4) 168.7878 -DE/DX = 0.0 ! ! D44 D(26,2,3,23) 46.0711 -DE/DX = 0.0 ! ! D45 D(26,2,3,24) -69.6326 -DE/DX = 0.0 ! ! D46 D(2,3,4,5) -14.6017 -DE/DX = 0.0 ! ! D47 D(2,3,4,22) 164.2588 -DE/DX = 0.0 ! ! D48 D(23,3,4,5) 108.4515 -DE/DX = 0.0 ! ! D49 D(23,3,4,22) -72.688 -DE/DX = 0.0 ! ! D50 D(24,3,4,5) -136.3297 -DE/DX = 0.0 ! ! D51 D(24,3,4,22) 42.5308 -DE/DX = 0.0 ! ! D52 D(3,4,5,6) -0.3685 -DE/DX = 0.0 ! ! D53 D(3,4,5,18) 176.4965 -DE/DX = 0.0 ! ! D54 D(22,4,5,6) -179.2106 -DE/DX = 0.0 ! ! D55 D(22,4,5,18) -2.3456 -DE/DX = 0.0 ! ! D56 D(4,5,6,1) -15.4331 -DE/DX = 0.0 ! ! D57 D(4,5,6,7) -141.8621 -DE/DX = 0.0 ! ! D58 D(4,5,6,17) 101.722 -DE/DX = 0.0 ! ! D59 D(18,5,6,1) 167.5623 -DE/DX = 0.0 ! ! D60 D(18,5,6,7) 41.1333 -DE/DX = 0.0 ! ! D61 D(18,5,6,17) -75.2827 -DE/DX = 0.0 ! ! D62 D(4,5,18,19) -2.3009 -DE/DX = 0.0 ! ! D63 D(4,5,18,20) 118.7781 -DE/DX = 0.0 ! ! D64 D(4,5,18,21) -122.5041 -DE/DX = 0.0 ! ! D65 D(6,5,18,19) 174.7317 -DE/DX = 0.0 ! ! D66 D(6,5,18,20) -64.1893 -DE/DX = 0.0 ! ! D67 D(6,5,18,21) 54.5285 -DE/DX = 0.0 ! ! D68 D(1,6,7,8) 109.1911 -DE/DX = 0.0 ! ! D69 D(1,6,7,16) -70.7547 -DE/DX = 0.0 ! ! D70 D(5,6,7,8) -123.6166 -DE/DX = 0.0 ! ! D71 D(5,6,7,16) 56.4376 -DE/DX = 0.0 ! ! D72 D(17,6,7,8) -7.2571 -DE/DX = 0.0 ! ! D73 D(17,6,7,16) 172.7972 -DE/DX = 0.0 ! ! D74 D(6,7,8,9) -179.6476 -DE/DX = 0.0 ! ! D75 D(6,7,8,15) 0.5972 -DE/DX = 0.0 ! ! D76 D(16,7,8,9) 0.2985 -DE/DX = 0.0 ! ! D77 D(16,7,8,15) -179.4567 -DE/DX = 0.0 ! ! D78 D(7,8,9,10) 179.9728 -DE/DX = 0.0 ! ! D79 D(7,8,9,14) -0.0891 -DE/DX = 0.0 ! ! D80 D(15,8,9,10) -0.2648 -DE/DX = 0.0 ! ! D81 D(15,8,9,14) 179.6733 -DE/DX = 0.0 ! ! D82 D(8,9,10,11) 59.0885 -DE/DX = 0.0 ! ! D83 D(8,9,10,12) -179.9068 -DE/DX = 0.0 ! ! D84 D(8,9,10,13) -58.8723 -DE/DX = 0.0 ! ! D85 D(14,9,10,11) -120.8501 -DE/DX = 0.0 ! ! D86 D(14,9,10,12) 0.1546 -DE/DX = 0.0 ! ! D87 D(14,9,10,13) 121.1891 -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 0.111902D+01 0.284426D+01 0.948742D+01 x -0.599243D+00 -0.152312D+01 -0.508059D+01 y 0.446821D+00 0.113570D+01 0.378830D+01 z 0.832742D+00 0.211662D+01 0.706028D+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 0.139351D+03 0.206497D+02 0.229758D+02 aniso 0.714157D+02 0.105827D+02 0.117749D+02 xx 0.122334D+03 0.181281D+02 0.201702D+02 yx -0.206644D+01 -0.306215D+00 -0.340710D+00 yy 0.124483D+03 0.184464D+02 0.205244D+02 zx 0.129631D+02 0.192094D+01 0.213733D+01 zy -0.276428D+02 -0.409624D+01 -0.455768D+01 zz 0.171235D+03 0.253745D+02 0.282329D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00532292 -0.06856111 0.08672671 6 1.68300783 -1.27362449 2.13933093 6 4.48080772 -1.35012518 1.39798459 6 5.34052383 1.13976613 0.33052660 6 3.79100912 2.98972571 -0.43469878 6 0.90453373 2.73571149 -0.30729855 6 -0.31986934 3.93235242 -2.58313588 6 -2.07749621 5.75818354 -2.53216884 6 -3.18111027 6.80514415 -4.90123472 6 -5.15563390 8.86536854 -4.58231459 1 -4.35647583 10.48219610 -3.55736088 1 -5.82936542 9.48344072 -6.43127928 1 -6.75314330 8.17025959 -3.45628544 8 -2.54233319 6.06007395 -6.99278150 1 -2.74134217 6.53200329 -0.74332130 1 0.26632147 3.26101835 -4.43944485 1 0.27220558 3.80908717 1.36288770 6 4.81162391 5.49328424 -1.34805848 1 6.87438654 5.55332978 -1.20710804 1 4.29100175 5.88009548 -3.31758677 1 4.04650378 7.06480754 -0.22594918 1 7.37430679 1.44773613 0.21366723 1 4.83329896 -2.87345758 0.02527239 1 5.63527432 -1.83172542 3.05541536 1 1.47940679 -0.17679939 3.89131834 1 0.99653955 -3.18739639 2.55451456 6 0.16325514 -1.61240883 -2.38198464 1 2.02780392 -1.46624260 -3.26713554 1 -0.20398050 -3.61514492 -1.99417817 1 -1.24247640 -0.98396307 -3.76482166 6 -2.76054628 -0.07428457 1.01635365 1 -4.02167996 0.85270238 -0.33817168 1 -3.43242629 -2.01712173 1.28052235 1 -2.94299648 0.90669853 2.83430766 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.111902D+01 0.284426D+01 0.948742D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.111902D+01 0.284426D+01 0.948742D+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 0.139351D+03 0.206497D+02 0.229758D+02 aniso 0.714157D+02 0.105827D+02 0.117749D+02 xx 0.143938D+03 0.213294D+02 0.237322D+02 yx -0.273877D+02 -0.405844D+01 -0.451562D+01 yy 0.150233D+03 0.222622D+02 0.247700D+02 zx 0.149497D+02 0.221531D+01 0.246487D+01 zy -0.231758D+02 -0.343430D+01 -0.382117D+01 zz 0.123882D+03 0.183574D+02 0.204254D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\22-Aug- 2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\a-ionone C13H20O\\0,1\C,-0.0313780152,-0.0149845088,0.04713140 11\C,0.0553129722,-0.0511408077,1.5885108457\C,1.4975414094,-0.0630625 152,2.1055705865\C,2.3417093839,0.9643080414,1.4027200003\C,1.99342065 63,1.5915606225,0.2713807609\C,0.6645195963,1.3090904051,-0.4427416703 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A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 1 hours 37 minutes 44.2 seconds. Elapsed time: 0 days 0 hours 8 minutes 9.5 seconds. File lengths (MBytes): RWF= 242 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 23:17:46 2020.