Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/513767/Gau-21254.inp" -scrdir="/scratch/webmo-13362/513767/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21255. 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; ---------------- b-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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 7 B9 6 A8 5 D7 0 C 6 B10 5 A9 4 D8 0 H 11 B11 6 A10 5 D9 0 H 11 B12 6 A11 5 D10 0 H 11 B13 6 A12 5 D11 0 C 5 B14 4 A13 3 D12 0 C 15 B15 5 A14 4 D13 0 C 16 B16 15 A15 5 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 18 B19 17 A18 16 D17 0 H 18 B20 17 A19 16 D18 0 O 17 B21 16 A20 15 D19 0 H 16 B22 15 A21 5 D20 0 H 15 B23 5 A22 4 D21 0 C 4 B24 3 A23 2 D22 0 H 25 B25 4 A24 3 D23 0 H 25 B26 4 A25 3 D24 0 H 25 B27 4 A26 3 D25 0 H 3 B28 2 A27 1 D26 0 H 3 B29 2 A28 1 D27 0 H 2 B30 1 A29 6 D28 0 H 2 B31 1 A30 6 D29 0 H 1 B32 2 A31 3 D30 0 H 1 B33 2 A32 3 D31 0 Variables: B1 1.52501 B2 1.52599 B3 1.51609 B4 1.35498 B5 1.54812 B6 1.54771 B7 1.11305 B8 1.1132 B9 1.11381 B10 1.55088 B11 1.1143 B12 1.11415 B13 1.11237 B14 1.35365 B15 1.34524 B16 1.36107 B17 1.52191 B18 1.1143 B19 1.11436 B20 1.11416 B21 1.21094 B22 1.0959 B23 1.09796 B24 1.51536 B25 1.11358 B26 1.1124 B27 1.11388 B28 1.11606 B29 1.1159 B30 1.1149 B31 1.11703 B32 1.11614 B33 1.11578 A1 106.90567 A2 113.81998 A3 123.74126 A4 119.52282 A5 109.06042 A6 111.8398 A7 112.63073 A8 111.53813 A9 111.81053 A10 111.03816 A11 111.12071 A12 114.15604 A13 124.95496 A14 131.81469 A15 122.36054 A16 116.31549 A17 110.55347 A18 110.69249 A19 110.97262 A20 124.19071 A21 122.71363 A22 115.06075 A23 109.70673 A24 111.17552 A25 112.64797 A26 111.11848 A27 107.98933 A28 109.6886 A29 110.97985 A30 110.92828 A31 107.95367 A32 110.01355 D1 48.95416 D2 -13.86625 D3 -8.60788 D4 114.94836 D5 -55.89557 D6 64.25703 D7 -176.51313 D8 -124.97723 D9 52.93142 D10 172.60302 D11 -68.72758 D12 171.01389 D13 -9.38628 D14 -179.28678 D15 178.69368 D16 -61.95131 D17 59.24004 D18 178.66892 D19 -1.60879 D20 -1.64081 D21 174.08132 D22 169.31404 D23 26.8211 D24 141.61101 D25 -91.71373 D26 170.54591 D27 -72.55479 D28 56.7053 D29 175.49211 D30 56.83583 D31 172.26944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.525 estimate D2E/DX2 ! ! R2 R(1,6) 1.5463 estimate D2E/DX2 ! ! R3 R(1,33) 1.1161 estimate D2E/DX2 ! ! R4 R(1,34) 1.1158 estimate D2E/DX2 ! ! R5 R(2,3) 1.526 estimate D2E/DX2 ! ! R6 R(2,31) 1.1149 estimate D2E/DX2 ! ! R7 R(2,32) 1.117 estimate D2E/DX2 ! ! R8 R(3,4) 1.5161 estimate D2E/DX2 ! ! R9 R(3,29) 1.1161 estimate D2E/DX2 ! ! R10 R(3,30) 1.1159 estimate D2E/DX2 ! ! R11 R(4,5) 1.355 estimate D2E/DX2 ! ! R12 R(4,25) 1.5154 estimate D2E/DX2 ! ! R13 R(5,6) 1.5481 estimate D2E/DX2 ! ! R14 R(5,15) 1.3537 estimate D2E/DX2 ! ! R15 R(6,7) 1.5477 estimate D2E/DX2 ! ! R16 R(6,11) 1.5509 estimate D2E/DX2 ! ! R17 R(7,8) 1.113 estimate D2E/DX2 ! ! R18 R(7,9) 1.1132 estimate D2E/DX2 ! ! R19 R(7,10) 1.1138 estimate D2E/DX2 ! ! R20 R(11,12) 1.1143 estimate D2E/DX2 ! ! R21 R(11,13) 1.1142 estimate D2E/DX2 ! ! R22 R(11,14) 1.1124 estimate D2E/DX2 ! ! R23 R(15,16) 1.3452 estimate D2E/DX2 ! ! R24 R(15,24) 1.098 estimate D2E/DX2 ! ! R25 R(16,17) 1.3611 estimate D2E/DX2 ! ! R26 R(16,23) 1.0959 estimate D2E/DX2 ! ! R27 R(17,18) 1.5219 estimate D2E/DX2 ! ! R28 R(17,22) 1.2109 estimate D2E/DX2 ! ! R29 R(18,19) 1.1143 estimate D2E/DX2 ! ! R30 R(18,20) 1.1144 estimate D2E/DX2 ! ! R31 R(18,21) 1.1142 estimate D2E/DX2 ! ! R32 R(25,26) 1.1136 estimate D2E/DX2 ! ! R33 R(25,27) 1.1124 estimate D2E/DX2 ! ! R34 R(25,28) 1.1139 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.4986 estimate D2E/DX2 ! ! A2 A(2,1,33) 107.9537 estimate D2E/DX2 ! ! A3 A(2,1,34) 110.0136 estimate D2E/DX2 ! ! A4 A(6,1,33) 110.1497 estimate D2E/DX2 ! ! A5 A(6,1,34) 110.8814 estimate D2E/DX2 ! ! A6 A(33,1,34) 106.1639 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.9057 estimate D2E/DX2 ! ! A8 A(1,2,31) 110.9798 estimate D2E/DX2 ! ! A9 A(1,2,32) 110.9283 estimate D2E/DX2 ! ! A10 A(3,2,31) 110.8448 estimate D2E/DX2 ! ! A11 A(3,2,32) 110.2426 estimate D2E/DX2 ! ! A12 A(31,2,32) 106.9822 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.82 estimate D2E/DX2 ! ! A14 A(2,3,29) 107.9893 estimate D2E/DX2 ! ! A15 A(2,3,30) 109.6886 estimate D2E/DX2 ! ! A16 A(4,3,29) 109.3345 estimate D2E/DX2 ! ! A17 A(4,3,30) 108.3063 estimate D2E/DX2 ! ! A18 A(29,3,30) 107.5236 estimate D2E/DX2 ! ! A19 A(3,4,5) 123.7413 estimate D2E/DX2 ! ! A20 A(3,4,25) 109.7067 estimate D2E/DX2 ! ! A21 A(5,4,25) 126.4661 estimate D2E/DX2 ! ! A22 A(4,5,6) 119.5228 estimate D2E/DX2 ! ! A23 A(4,5,15) 124.955 estimate D2E/DX2 ! ! A24 A(6,5,15) 115.5212 estimate D2E/DX2 ! ! A25 A(1,6,5) 113.1991 estimate D2E/DX2 ! ! A26 A(1,6,7) 108.9311 estimate D2E/DX2 ! ! A27 A(1,6,11) 105.1119 estimate D2E/DX2 ! ! A28 A(5,6,7) 109.0604 estimate D2E/DX2 ! ! A29 A(5,6,11) 111.8105 estimate D2E/DX2 ! ! A30 A(7,6,11) 108.567 estimate D2E/DX2 ! ! A31 A(6,7,8) 111.8398 estimate D2E/DX2 ! ! A32 A(6,7,9) 112.6307 estimate D2E/DX2 ! ! A33 A(6,7,10) 111.5381 estimate D2E/DX2 ! ! A34 A(8,7,9) 106.6908 estimate D2E/DX2 ! ! A35 A(8,7,10) 107.6479 estimate D2E/DX2 ! ! A36 A(9,7,10) 106.1397 estimate D2E/DX2 ! ! A37 A(6,11,12) 111.0382 estimate D2E/DX2 ! ! A38 A(6,11,13) 111.1207 estimate D2E/DX2 ! ! A39 A(6,11,14) 114.156 estimate D2E/DX2 ! ! A40 A(12,11,13) 107.5559 estimate D2E/DX2 ! ! A41 A(12,11,14) 107.462 estimate D2E/DX2 ! ! A42 A(13,11,14) 105.1224 estimate D2E/DX2 ! ! A43 A(5,15,16) 131.8147 estimate D2E/DX2 ! ! A44 A(5,15,24) 115.0607 estimate D2E/DX2 ! ! A45 A(16,15,24) 113.0476 estimate D2E/DX2 ! ! A46 A(15,16,17) 122.3605 estimate D2E/DX2 ! ! A47 A(15,16,23) 122.7136 estimate D2E/DX2 ! ! A48 A(17,16,23) 114.8879 estimate D2E/DX2 ! ! A49 A(16,17,18) 116.3155 estimate D2E/DX2 ! ! A50 A(16,17,22) 124.1907 estimate D2E/DX2 ! ! A51 A(18,17,22) 119.4931 estimate D2E/DX2 ! ! A52 A(17,18,19) 110.5535 estimate D2E/DX2 ! ! A53 A(17,18,20) 110.6925 estimate D2E/DX2 ! ! A54 A(17,18,21) 110.9726 estimate D2E/DX2 ! ! A55 A(19,18,20) 109.2441 estimate D2E/DX2 ! ! A56 A(19,18,21) 107.6544 estimate D2E/DX2 ! ! A57 A(20,18,21) 107.6212 estimate D2E/DX2 ! ! A58 A(4,25,26) 111.1755 estimate D2E/DX2 ! ! A59 A(4,25,27) 112.648 estimate D2E/DX2 ! ! A60 A(4,25,28) 111.1185 estimate D2E/DX2 ! ! A61 A(26,25,27) 102.8109 estimate D2E/DX2 ! ! A62 A(26,25,28) 106.5811 estimate D2E/DX2 ! ! A63 A(27,25,28) 112.0528 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -64.2828 estimate D2E/DX2 ! ! D2 D(6,1,2,31) 56.7053 estimate D2E/DX2 ! ! D3 D(6,1,2,32) 175.4921 estimate D2E/DX2 ! ! D4 D(33,1,2,3) 56.8358 estimate D2E/DX2 ! ! D5 D(33,1,2,31) 177.824 estimate D2E/DX2 ! ! D6 D(33,1,2,32) -63.3892 estimate D2E/DX2 ! ! D7 D(34,1,2,3) 172.2694 estimate D2E/DX2 ! ! D8 D(34,1,2,31) -66.7424 estimate D2E/DX2 ! ! D9 D(34,1,2,32) 52.0444 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 43.6494 estimate D2E/DX2 ! ! D11 D(2,1,6,7) -77.8579 estimate D2E/DX2 ! ! D12 D(2,1,6,11) 165.9553 estimate D2E/DX2 ! ! D13 D(33,1,6,5) -76.1803 estimate D2E/DX2 ! ! D14 D(33,1,6,7) 162.3124 estimate D2E/DX2 ! ! D15 D(33,1,6,11) 46.1255 estimate D2E/DX2 ! ! D16 D(34,1,6,5) 166.6027 estimate D2E/DX2 ! ! D17 D(34,1,6,7) 45.0954 estimate D2E/DX2 ! ! D18 D(34,1,6,11) -71.0915 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 48.9542 estimate D2E/DX2 ! ! D20 D(1,2,3,29) 170.5459 estimate D2E/DX2 ! ! D21 D(1,2,3,30) -72.5548 estimate D2E/DX2 ! ! D22 D(31,2,3,4) -72.1198 estimate D2E/DX2 ! ! D23 D(31,2,3,29) 49.472 estimate D2E/DX2 ! ! D24 D(31,2,3,30) 166.3713 estimate D2E/DX2 ! ! D25 D(32,2,3,4) 169.6174 estimate D2E/DX2 ! ! D26 D(32,2,3,29) -68.7909 estimate D2E/DX2 ! ! D27 D(32,2,3,30) 48.1084 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -13.8663 estimate D2E/DX2 ! ! D29 D(2,3,4,25) 169.314 estimate D2E/DX2 ! ! D30 D(29,3,4,5) -134.7083 estimate D2E/DX2 ! ! D31 D(29,3,4,25) 48.472 estimate D2E/DX2 ! ! D32 D(30,3,4,5) 108.4075 estimate D2E/DX2 ! ! D33 D(30,3,4,25) -68.4122 estimate D2E/DX2 ! ! D34 D(3,4,5,6) -8.6079 estimate D2E/DX2 ! ! D35 D(3,4,5,15) 171.0139 estimate D2E/DX2 ! ! D36 D(25,4,5,6) 167.6685 estimate D2E/DX2 ! ! D37 D(25,4,5,15) -12.7098 estimate D2E/DX2 ! ! D38 D(3,4,25,26) 26.8211 estimate D2E/DX2 ! ! D39 D(3,4,25,27) 141.611 estimate D2E/DX2 ! ! D40 D(3,4,25,28) -91.7137 estimate D2E/DX2 ! ! D41 D(5,4,25,26) -149.8903 estimate D2E/DX2 ! ! D42 D(5,4,25,27) -35.1004 estimate D2E/DX2 ! ! D43 D(5,4,25,28) 91.5748 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -6.4862 estimate D2E/DX2 ! ! D45 D(4,5,6,7) 114.9484 estimate D2E/DX2 ! ! D46 D(4,5,6,11) -124.9772 estimate D2E/DX2 ! ! D47 D(15,5,6,1) 173.8573 estimate D2E/DX2 ! ! D48 D(15,5,6,7) -64.7081 estimate D2E/DX2 ! ! D49 D(15,5,6,11) 55.3663 estimate D2E/DX2 ! ! D50 D(4,5,15,16) -9.3863 estimate D2E/DX2 ! ! D51 D(4,5,15,24) 174.0813 estimate D2E/DX2 ! ! D52 D(6,5,15,16) 170.249 estimate D2E/DX2 ! ! D53 D(6,5,15,24) -6.2834 estimate D2E/DX2 ! ! D54 D(1,6,7,8) 68.099 estimate D2E/DX2 ! ! D55 D(1,6,7,9) -171.7484 estimate D2E/DX2 ! ! D56 D(1,6,7,10) -52.5186 estimate D2E/DX2 ! ! D57 D(5,6,7,8) -55.8956 estimate D2E/DX2 ! ! D58 D(5,6,7,9) 64.257 estimate D2E/DX2 ! ! D59 D(5,6,7,10) -176.5131 estimate D2E/DX2 ! ! D60 D(11,6,7,8) -177.9502 estimate D2E/DX2 ! ! D61 D(11,6,7,9) -57.7976 estimate D2E/DX2 ! ! D62 D(11,6,7,10) 61.4323 estimate D2E/DX2 ! ! D63 D(1,6,11,12) -70.2688 estimate D2E/DX2 ! ! D64 D(1,6,11,13) 49.4028 estimate D2E/DX2 ! ! D65 D(1,6,11,14) 168.0722 estimate D2E/DX2 ! ! D66 D(5,6,11,12) 52.9314 estimate D2E/DX2 ! ! D67 D(5,6,11,13) 172.603 estimate D2E/DX2 ! ! D68 D(5,6,11,14) -68.7276 estimate D2E/DX2 ! ! D69 D(7,6,11,12) 173.2944 estimate D2E/DX2 ! ! D70 D(7,6,11,13) -67.034 estimate D2E/DX2 ! ! D71 D(7,6,11,14) 51.6354 estimate D2E/DX2 ! ! D72 D(5,15,16,17) -179.2868 estimate D2E/DX2 ! ! D73 D(5,15,16,23) -1.6408 estimate D2E/DX2 ! ! D74 D(24,15,16,17) -2.7003 estimate D2E/DX2 ! ! D75 D(24,15,16,23) 174.9456 estimate D2E/DX2 ! ! D76 D(15,16,17,18) 178.6937 estimate D2E/DX2 ! ! D77 D(15,16,17,22) -1.6088 estimate D2E/DX2 ! ! D78 D(23,16,17,18) 0.877 estimate D2E/DX2 ! ! D79 D(23,16,17,22) -179.4255 estimate D2E/DX2 ! ! D80 D(16,17,18,19) -61.9513 estimate D2E/DX2 ! ! D81 D(16,17,18,20) 59.24 estimate D2E/DX2 ! ! D82 D(16,17,18,21) 178.6689 estimate D2E/DX2 ! ! D83 D(22,17,18,19) 118.3361 estimate D2E/DX2 ! ! D84 D(22,17,18,20) -120.4725 estimate D2E/DX2 ! ! D85 D(22,17,18,21) -1.0436 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= 192 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 1.525012 3 6 0 1.460045 0.000000 1.968765 4 6 0 2.310723 1.046013 1.275421 5 6 0 1.919123 1.721144 0.167806 6 6 0 0.624284 1.296172 -0.566670 7 6 0 -0.413490 2.439814 -0.464179 8 1 0 -0.613560 2.723864 0.593253 9 1 0 -0.083706 3.365616 -0.987009 10 1 0 -1.385356 2.152706 -0.926366 11 6 0 0.883901 0.997854 -2.066276 12 1 0 1.713307 0.264133 -2.190427 13 1 0 -0.021340 0.567226 -2.552522 14 1 0 1.139067 1.895629 -2.671466 15 6 0 2.575915 2.775205 -0.370671 16 6 0 3.607960 3.512755 0.077189 17 6 0 4.117126 4.558380 -0.629872 18 6 0 5.265005 5.317266 0.020257 19 1 0 4.935089 5.779519 0.978975 20 1 0 6.125219 4.636859 0.217448 21 1 0 5.627711 6.136147 -0.642490 22 8 0 3.717654 4.901263 -1.720387 23 1 0 4.077950 3.343097 1.052542 24 1 0 2.172029 3.136253 -1.325678 25 6 0 3.658341 1.145279 1.961261 26 1 0 3.929257 0.185448 2.456637 27 1 0 4.494300 1.296792 1.243175 28 1 0 3.646323 1.922459 2.759121 29 1 0 1.485345 0.174359 3.070833 30 1 0 1.911348 -1.002332 1.776723 31 1 0 -0.535966 0.892416 1.924192 32 1 0 -0.525214 -0.901501 1.924014 33 1 0 0.580844 -0.888836 -0.344049 34 1 0 -1.038868 -0.141025 -0.381866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525012 0.000000 3 C 2.451075 1.525991 0.000000 4 C 2.839064 2.548702 1.516088 0.000000 5 C 2.583317 2.913310 2.533089 1.354977 0.000000 6 C 1.546256 2.538686 2.967657 2.509972 1.548116 7 C 2.517762 3.174988 3.921995 3.519976 2.521304 8 H 2.854442 2.943479 3.689350 3.439763 2.756979 9 H 3.508356 4.200551 4.737841 4.028950 2.837113 10 H 2.722409 3.544377 4.594806 4.442256 3.507569 11 C 2.458962 3.830711 4.196334 3.633880 2.566312 12 H 2.793413 4.099960 4.175259 3.602825 2.779659 13 H 2.614875 4.116854 4.791481 4.507872 3.535126 14 H 3.468085 4.743555 5.022766 4.203873 2.949644 15 C 3.804536 4.234468 3.797353 2.402094 1.353654 16 C 5.036147 5.239562 4.531120 3.033710 2.463788 17 C 6.174649 6.509461 5.881482 4.385198 3.676605 18 C 7.482914 7.632685 6.822589 5.342922 4.914142 19 H 7.662658 7.619455 6.816044 5.420448 5.120982 20 H 7.685444 7.792849 6.806719 5.344517 5.118115 21 H 8.350821 8.603574 7.863866 6.371048 5.822582 22 O 6.387728 6.955282 6.536744 5.081071 4.112560 23 H 5.377157 5.294261 4.343867 2.906778 2.841483 24 H 4.038715 4.762376 4.603951 3.339769 2.072919 25 C 4.306004 3.858165 2.478755 1.515356 2.563782 26 H 4.637728 4.042447 2.523771 2.180710 3.411414 27 H 4.840030 4.686132 3.378588 2.198167 2.822770 28 H 4.960269 4.302854 3.016674 2.180218 3.120683 29 H 3.415650 2.150863 1.116062 2.159753 3.317871 30 H 2.795472 2.172850 1.115896 2.146281 3.163225 31 H 2.187734 1.114904 2.186882 2.923719 3.130358 32 H 2.188694 1.117030 2.180816 3.500860 3.992156 33 H 1.116145 2.149605 2.629094 3.059217 2.977411 34 H 1.115776 2.176078 3.433645 3.921150 3.538293 6 7 8 9 10 6 C 0.000000 7 C 1.547706 0.000000 8 H 2.217201 1.113048 0.000000 9 H 2.227225 1.113202 1.786006 0.000000 10 H 2.213975 1.113809 1.797535 1.780202 0.000000 11 C 1.550875 2.515787 3.506365 2.776216 2.789732 12 H 2.210806 3.498111 4.383315 3.781093 3.842690 13 H 2.211743 2.832233 3.859756 3.207134 2.649278 14 H 2.248225 2.752941 3.796849 2.548221 3.079639 15 C 2.456586 3.009613 3.332346 2.793213 4.048206 16 C 3.772282 4.197183 4.325494 3.844810 5.271628 17 C 4.779743 5.004225 5.219279 4.381464 6.012694 18 C 6.168465 6.384333 6.450703 5.782061 7.425485 19 H 6.408779 6.468665 6.346126 5.905957 7.532073 20 H 6.483464 6.931547 7.015121 6.451165 7.993001 21 H 6.961708 7.084545 7.219709 6.357265 8.070409 22 O 4.888423 4.970226 5.371537 4.164901 5.850278 23 H 4.328921 4.825909 4.754436 4.634615 5.931342 24 H 2.521409 2.812848 3.407618 2.292519 3.712385 25 C 3.952051 4.913084 4.755262 5.255959 5.898490 26 H 4.614861 5.698490 5.527472 6.170579 6.599995 27 H 4.272302 5.320523 5.343142 5.496535 6.325335 28 H 4.537162 5.209550 4.845600 5.479901 6.241284 29 H 3.902732 4.608055 4.128411 5.395565 5.303997 30 H 3.525783 4.719627 4.654062 5.540525 5.303698 31 H 2.777335 2.848466 2.265308 3.846602 3.230399 32 H 3.514914 4.108568 3.862901 5.184329 4.265289 33 H 2.196749 3.476067 3.918767 4.353778 3.668244 34 H 2.205847 2.656802 3.056032 3.684434 2.382800 11 12 13 14 15 11 C 0.000000 12 H 1.114304 0.000000 13 H 1.114154 1.797771 0.000000 14 H 1.112369 1.795252 1.767866 0.000000 15 C 2.982778 3.218864 4.047392 2.851638 0.000000 16 C 4.282483 4.391507 5.363147 4.033067 1.345242 17 C 5.019397 5.162774 6.062409 4.486333 2.371124 18 C 6.496538 6.560170 7.558275 5.998027 3.721035 19 H 6.967783 7.130531 8.012844 6.543707 4.051315 20 H 6.777106 6.662099 7.874950 6.381369 4.050827 21 H 7.136732 7.224902 8.159221 6.499743 4.547887 22 O 4.835948 5.073590 5.784152 4.072775 2.765036 23 H 5.042731 5.058498 6.124225 4.959882 2.145728 24 H 2.603941 3.034352 3.593872 2.101738 1.097960 25 C 4.892884 4.668628 5.852217 5.326530 3.044046 26 H 5.512798 5.148964 6.390982 6.083364 4.065963 27 H 4.906813 4.537613 5.943955 5.190434 2.910397 28 H 5.636518 5.566383 6.595603 5.981499 3.415926 29 H 5.237344 5.266961 5.834944 6.004721 4.449460 30 H 4.452531 4.169104 4.994113 5.364791 4.395764 31 H 4.236859 4.731178 4.517915 4.993220 4.300592 32 H 4.638488 4.826831 4.738188 5.631359 5.329235 33 H 2.572452 2.453756 2.712950 3.671747 4.172075 34 H 2.798450 3.318058 2.499746 3.759472 4.644478 16 17 18 19 20 16 C 0.000000 17 C 1.361072 0.000000 18 C 2.450571 1.521906 0.000000 19 H 2.777177 2.179136 1.114300 0.000000 20 H 2.760412 2.180951 1.114364 1.817142 0.000000 21 H 3.388144 2.184347 1.114161 1.798904 1.798575 22 O 2.274042 1.210938 2.365839 3.088695 3.101852 23 H 1.095896 2.075805 2.524293 2.583845 2.561740 24 H 2.042471 2.507986 4.016821 4.464614 4.501196 25 C 3.026087 4.309723 4.873842 4.906235 4.617087 26 H 4.103166 5.355779 5.835728 5.872718 5.445298 27 H 2.656241 3.780016 4.272438 4.512088 3.855912 28 H 3.118216 4.319145 4.652550 4.439228 4.469115 29 H 4.961077 6.311983 7.073990 6.906114 7.041600 30 H 5.113992 6.448153 7.366784 7.468127 7.210307 31 H 5.239248 6.450876 7.540260 7.396597 7.829764 32 H 6.322937 7.608150 8.707696 8.680094 8.821227 33 H 5.358626 6.500703 7.783943 8.073215 7.847845 34 H 5.929067 6.980701 8.348260 8.520146 8.632003 21 22 23 24 25 21 H 0.000000 22 O 2.516966 0.000000 23 H 3.616078 3.201068 0.000000 24 H 4.626861 2.379078 3.054710 0.000000 25 C 5.963782 5.259797 2.415003 4.120324 0.000000 26 H 6.920993 6.303270 3.458950 5.108915 1.113584 27 H 5.315986 4.730549 2.096915 3.921169 1.112399 28 H 5.766456 5.379996 2.262062 4.509149 1.113882 29 H 8.154193 7.091024 4.564646 5.345433 2.625976 30 H 8.403679 7.095418 4.909313 5.178874 2.774577 31 H 8.489728 6.888185 5.296586 4.788496 4.202086 32 H 9.694014 8.059507 6.321802 5.842865 4.657556 33 H 8.655074 6.727490 5.664757 4.438108 4.350065 34 H 9.160462 7.059802 6.354404 4.684142 5.404497 26 27 28 29 30 26 H 0.000000 27 H 1.739784 0.000000 28 H 1.785709 1.846244 0.000000 29 H 2.519934 3.695132 2.796935 0.000000 30 H 2.438250 3.498898 3.539725 1.800223 0.000000 31 H 4.552090 5.092238 4.387441 2.432301 3.098574 32 H 4.616000 5.521916 5.106258 2.552453 2.443091 33 H 4.495531 4.755143 5.189432 3.689164 2.506151 34 H 5.731138 5.943401 6.006228 4.288618 3.755679 31 32 33 34 31 H 0.000000 32 H 1.793949 0.000000 33 H 3.092740 2.523418 0.000000 34 H 2.576589 2.481783 1.784410 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 2.922608 -0.548963 -0.241111 2 6 0 3.178834 0.697831 0.598840 3 6 0 2.273168 1.796520 0.049932 4 6 0 0.830516 1.367129 -0.131450 5 6 0 0.419996 0.076196 -0.100988 6 6 0 1.472659 -1.058563 -0.071218 7 6 0 1.361089 -1.816316 1.273682 8 1 0 1.468037 -1.131742 2.144771 9 1 0 0.383567 -2.335366 1.393085 10 1 0 2.143154 -2.604069 1.365283 11 6 0 1.261740 -2.070656 -1.227243 12 1 0 1.213670 -1.549789 -2.211143 13 1 0 2.098631 -2.804530 -1.276025 14 1 0 0.340707 -2.686844 -1.130416 15 6 0 -0.872278 -0.326547 -0.086624 16 6 0 -2.022295 0.354384 0.066572 17 6 0 -3.237694 -0.258243 0.062951 18 6 0 -4.446895 0.640495 0.278132 19 1 0 -4.397990 1.129293 1.278307 20 1 0 -4.500142 1.424760 -0.511741 21 1 0 -5.392848 0.053424 0.234841 22 8 0 -3.400229 -1.446638 -0.103392 23 1 0 -2.051491 1.435929 0.240920 24 1 0 -1.022195 -1.411438 -0.164424 25 6 0 -0.030650 2.579430 -0.423042 26 1 0 0.563534 3.388276 -0.905517 27 1 0 -0.821899 2.371496 -1.176779 28 1 0 -0.449521 3.009241 0.515331 29 1 0 2.315489 2.661726 0.753653 30 1 0 2.661428 2.146113 -0.936103 31 1 0 2.961557 0.505523 1.675324 32 1 0 4.249214 1.010375 0.532819 33 1 0 3.116434 -0.289960 -1.309347 34 1 0 3.657704 -1.345500 0.023688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1229955 0.4229122 0.3373921 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 917.7489147222 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= 9.54D-04 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) = -582.606770184 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 2.0093 ********************************************************************** 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 -- -19.10470 -10.24035 -10.21372 -10.20558 -10.19757 Alpha occ. eigenvalues -- -10.19680 -10.19177 -10.18965 -10.18800 -10.18542 Alpha occ. eigenvalues -- -10.18035 -10.17920 -10.17603 -10.17035 -1.01738 Alpha occ. eigenvalues -- -0.86702 -0.80678 -0.79412 -0.76140 -0.72742 Alpha occ. eigenvalues -- -0.69574 -0.68085 -0.67505 -0.63324 -0.58746 Alpha occ. eigenvalues -- -0.57125 -0.51727 -0.50904 -0.48306 -0.45710 Alpha occ. eigenvalues -- -0.45473 -0.44215 -0.43486 -0.42887 -0.42638 Alpha occ. eigenvalues -- -0.41901 -0.40836 -0.40329 -0.39455 -0.39053 Alpha occ. eigenvalues -- -0.37392 -0.37070 -0.36389 -0.35643 -0.35171 Alpha occ. eigenvalues -- -0.34850 -0.33394 -0.32571 -0.30823 -0.30457 Alpha occ. eigenvalues -- -0.29888 -0.22576 -0.21873 Alpha virt. eigenvalues -- -0.06983 0.04199 0.07586 0.09033 0.10077 Alpha virt. eigenvalues -- 0.10840 0.10973 0.11865 0.12562 0.13213 Alpha virt. eigenvalues -- 0.14260 0.14736 0.16052 0.16307 0.16586 Alpha virt. eigenvalues -- 0.16837 0.17815 0.18638 0.19408 0.19562 Alpha virt. eigenvalues -- 0.19930 0.20485 0.21805 0.22821 0.23227 Alpha virt. eigenvalues -- 0.24848 0.25366 0.26239 0.26904 0.28026 Alpha virt. eigenvalues -- 0.29220 0.31750 0.34417 0.36799 0.42158 Alpha virt. eigenvalues -- 0.43038 0.46948 0.49578 0.50433 0.50651 Alpha virt. eigenvalues -- 0.52050 0.54098 0.54453 0.55614 0.56162 Alpha virt. eigenvalues -- 0.57867 0.58834 0.59943 0.61181 0.61643 Alpha virt. eigenvalues -- 0.62898 0.63709 0.64194 0.65329 0.66358 Alpha virt. eigenvalues -- 0.68053 0.69050 0.71579 0.71904 0.73177 Alpha virt. eigenvalues -- 0.74555 0.76150 0.77256 0.77745 0.78978 Alpha virt. eigenvalues -- 0.79478 0.81004 0.81604 0.82264 0.83173 Alpha virt. eigenvalues -- 0.83485 0.85358 0.86158 0.87195 0.87390 Alpha virt. eigenvalues -- 0.88027 0.89407 0.89653 0.90584 0.91304 Alpha virt. eigenvalues -- 0.91893 0.92460 0.92866 0.93649 0.94243 Alpha virt. eigenvalues -- 0.94669 0.95580 0.96977 0.97171 0.98663 Alpha virt. eigenvalues -- 1.00000 1.01133 1.03841 1.05579 1.06747 Alpha virt. eigenvalues -- 1.09039 1.13044 1.15820 1.17263 1.20085 Alpha virt. eigenvalues -- 1.22996 1.24137 1.28926 1.30923 1.32779 Alpha virt. eigenvalues -- 1.37586 1.38315 1.43119 1.44598 1.45680 Alpha virt. eigenvalues -- 1.47044 1.47530 1.52951 1.57041 1.59381 Alpha virt. eigenvalues -- 1.61899 1.64432 1.65679 1.68721 1.69365 Alpha virt. eigenvalues -- 1.72435 1.75453 1.78880 1.81754 1.81820 Alpha virt. eigenvalues -- 1.83080 1.83634 1.84570 1.85479 1.89122 Alpha virt. eigenvalues -- 1.89614 1.92000 1.92851 1.94116 1.95546 Alpha virt. eigenvalues -- 1.96347 1.98366 1.99223 2.01863 2.02746 Alpha virt. eigenvalues -- 2.04217 2.05023 2.07394 2.09530 2.11558 Alpha virt. eigenvalues -- 2.13222 2.15042 2.16511 2.16889 2.20433 Alpha virt. eigenvalues -- 2.22247 2.22542 2.24305 2.26105 2.26654 Alpha virt. eigenvalues -- 2.29384 2.30416 2.32563 2.34623 2.36656 Alpha virt. eigenvalues -- 2.39180 2.42058 2.43756 2.44816 2.45412 Alpha virt. eigenvalues -- 2.50025 2.51770 2.55602 2.60185 2.64196 Alpha virt. eigenvalues -- 2.65269 2.70215 2.73823 2.74012 2.74658 Alpha virt. eigenvalues -- 2.78234 2.81236 2.89251 2.92370 2.99478 Alpha virt. eigenvalues -- 3.08669 3.24539 3.35064 4.00986 4.11686 Alpha virt. eigenvalues -- 4.17492 4.20098 4.23810 4.28185 4.29499 Alpha virt. eigenvalues -- 4.29975 4.37408 4.40937 4.49233 4.57417 Alpha virt. eigenvalues -- 4.63936 4.76976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.118157 0.351863 -0.044515 -0.017454 -0.035544 0.363065 2 C 0.351863 5.046273 0.352092 -0.034307 -0.012863 -0.029045 3 C -0.044515 0.352092 5.147429 0.343660 -0.010724 -0.034523 4 C -0.017454 -0.034307 0.343660 4.895819 0.656554 -0.041643 5 C -0.035544 -0.012863 -0.010724 0.656554 4.763383 0.367279 6 C 0.363065 -0.029045 -0.034523 -0.041643 0.367279 4.909054 7 C -0.054530 -0.006652 0.001116 -0.002404 -0.056457 0.358352 8 H -0.004988 0.001262 -0.000025 0.001224 -0.001812 -0.030445 9 H 0.005175 0.000040 -0.000032 -0.000093 -0.007877 -0.025644 10 H -0.006645 0.000062 -0.000053 0.000043 0.004981 -0.028180 11 C -0.062207 0.005746 0.000223 0.000655 -0.046702 0.367267 12 H -0.004960 -0.000115 0.000042 0.000943 -0.000830 -0.030556 13 H -0.005954 0.000195 -0.000021 0.000051 0.004084 -0.029014 14 H 0.005400 -0.000182 -0.000006 -0.000295 -0.006779 -0.024945 15 C 0.006710 -0.000703 0.011043 -0.064871 0.326810 -0.063036 16 C -0.000200 0.000000 -0.000033 -0.031269 -0.033439 0.007883 17 C 0.000000 0.000000 -0.000002 0.000432 0.010551 -0.000260 18 C -0.000000 0.000000 -0.000000 0.000013 -0.000071 0.000000 19 H 0.000000 -0.000000 0.000000 0.000002 -0.000012 0.000000 20 H -0.000000 -0.000000 -0.000000 -0.000001 -0.000007 0.000000 21 H 0.000000 -0.000000 0.000000 0.000000 0.000001 -0.000000 22 O -0.000000 0.000000 0.000000 0.000006 0.002695 -0.000033 23 H 0.000004 -0.000004 0.000054 -0.001644 -0.006845 -0.000042 24 H 0.000354 0.000023 -0.000231 0.007857 -0.048870 -0.010697 25 C -0.000185 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5.192470 0.363049 0.364966 0.359730 -0.060077 0.005586 8 H 0.363049 0.578254 -0.029346 -0.029124 0.005509 -0.000182 9 H 0.364966 -0.029346 0.565000 -0.029594 -0.006210 0.000017 10 H 0.359730 -0.029124 -0.029594 0.584929 -0.003275 -0.000074 11 C -0.060077 0.005509 -0.006210 -0.003275 5.186341 0.361730 12 H 0.005586 -0.000182 0.000017 -0.000074 0.361730 0.577464 13 H -0.003426 -0.000064 -0.000107 0.002844 0.364902 -0.028306 14 H -0.005115 -0.000012 0.003393 0.000023 0.360699 -0.028647 15 C -0.004448 -0.000635 0.005090 -0.000052 -0.008946 0.000072 16 C 0.000365 -0.000026 -0.000001 0.000005 0.000635 -0.000144 17 C -0.000010 0.000001 -0.000004 -0.000000 -0.000009 0.000000 18 C 0.000000 -0.000000 -0.000001 0.000000 -0.000000 -0.000000 19 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 20 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 22 O 0.000001 0.000000 -0.000020 -0.000000 -0.000008 0.000001 23 H -0.000005 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0.004084 -0.006779 0.326810 -0.033439 0.010551 -0.000071 6 C -0.029014 -0.024945 -0.063036 0.007883 -0.000260 0.000000 7 C -0.003426 -0.005115 -0.004448 0.000365 -0.000010 0.000000 8 H -0.000064 -0.000012 -0.000635 -0.000026 0.000001 -0.000000 9 H -0.000107 0.003393 0.005090 -0.000001 -0.000004 -0.000001 10 H 0.002844 0.000023 -0.000052 0.000005 -0.000000 0.000000 11 C 0.364902 0.360699 -0.008946 0.000635 -0.000009 -0.000000 12 H -0.028306 -0.028647 0.000072 -0.000144 0.000000 -0.000000 13 H 0.579589 -0.031775 0.000147 -0.000002 -0.000000 0.000000 14 H -0.031775 0.567535 0.002243 0.000304 -0.000023 -0.000000 15 C 0.000147 0.002243 5.177297 0.487395 0.011782 0.013544 16 C -0.000002 0.000304 0.487395 5.478965 0.268709 -0.157681 17 C -0.000000 -0.000023 0.011782 0.268709 4.426820 0.331835 18 C 0.000000 -0.000000 0.013544 -0.157681 0.331835 5.417362 19 H -0.000000 0.000000 -0.000609 0.004293 -0.021838 0.345371 20 H 0.000000 0.000000 -0.000554 0.005040 -0.022711 0.345300 21 H -0.000000 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0.000000 -0.000000 0.000000 0.000000 0.000054 -0.000231 4 C 0.000002 -0.000001 0.000000 0.000006 -0.001644 0.007857 5 C -0.000012 -0.000007 0.000001 0.002695 -0.006845 -0.048870 6 C 0.000000 0.000000 -0.000000 -0.000033 -0.000042 -0.010697 7 C 0.000000 -0.000000 -0.000000 0.000001 -0.000005 -0.000854 8 H -0.000000 0.000000 0.000000 0.000000 0.000001 0.000134 9 H 0.000000 0.000000 0.000000 -0.000020 0.000004 0.002901 10 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000168 11 C -0.000000 0.000000 0.000000 -0.000008 -0.000004 0.002842 12 H 0.000000 -0.000000 0.000000 0.000001 0.000001 0.000033 13 H -0.000000 0.000000 -0.000000 -0.000000 0.000000 -0.000240 14 H 0.000000 0.000000 0.000000 -0.000039 -0.000000 0.003847 15 C -0.000609 -0.000554 -0.000198 0.000867 -0.057918 0.352544 16 C 0.004293 0.005040 0.006077 -0.127973 0.351567 -0.076632 17 C -0.021838 -0.022711 -0.018589 0.625788 -0.041228 -0.006327 18 C 0.345371 0.345300 0.346521 -0.096164 -0.004009 0.001677 19 H 0.562726 -0.025020 -0.023197 0.001652 0.001611 -0.000050 20 H -0.025020 0.565077 -0.023646 0.001713 0.001322 -0.000047 21 H -0.023197 -0.023646 0.539217 0.006765 0.000075 -0.000014 22 O 0.001652 0.001713 0.006765 8.037122 0.004425 0.025053 23 H 0.001611 0.001322 0.000075 0.004425 0.616528 0.005844 24 H -0.000050 -0.000047 -0.000014 0.025053 0.005844 0.576643 25 C -0.000005 -0.000006 0.000000 -0.000000 0.001684 -0.000105 26 H -0.000000 -0.000000 0.000000 0.000000 0.000298 0.000011 27 H -0.000000 0.000077 -0.000000 -0.000010 -0.000854 -0.000069 28 H -0.000001 -0.000003 -0.000000 -0.000000 0.003528 -0.000010 29 H 0.000000 0.000000 -0.000000 -0.000000 0.000008 0.000002 30 H 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000005 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 32 H -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 33 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000011 34 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000014 25 26 27 28 29 30 1 C -0.000185 -0.000042 0.000004 0.000026 0.005911 -0.006258 2 C 0.006116 0.000596 -0.000156 -0.000286 -0.039215 -0.030683 3 C -0.085642 -0.005124 0.003777 0.001745 0.368472 0.348965 4 C 0.341163 -0.035556 -0.028822 -0.023567 -0.037681 -0.029145 5 C -0.032480 0.000744 -0.002416 -0.002972 0.000190 -0.003159 6 C 0.007603 -0.000081 -0.000005 -0.000210 0.000236 0.001089 7 C -0.000187 -0.000001 -0.000008 0.000022 0.000083 -0.000056 8 H -0.000029 0.000001 0.000000 -0.000004 -0.000027 0.000009 9 H 0.000003 0.000000 -0.000000 0.000000 -0.000000 0.000000 10 H 0.000003 -0.000000 0.000000 -0.000000 -0.000003 0.000004 11 C -0.000131 0.000007 0.000020 -0.000004 -0.000008 0.000112 12 H -0.000048 -0.000000 -0.000006 0.000001 0.000001 -0.000022 13 H 0.000003 -0.000000 -0.000000 0.000000 0.000000 -0.000006 14 H 0.000002 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 15 C -0.027905 0.000139 0.001048 0.001875 -0.000122 -0.000398 16 C 0.001902 0.000554 0.004234 -0.003348 -0.000005 0.000020 17 C 0.000257 -0.000006 0.000240 0.000042 -0.000000 0.000000 18 C -0.000033 0.000000 -0.000047 -0.000009 0.000000 -0.000000 19 H -0.000005 -0.000000 -0.000000 -0.000001 0.000000 0.000000 20 H -0.000006 -0.000000 0.000077 -0.000003 0.000000 0.000000 21 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 22 O -0.000000 0.000000 -0.000010 -0.000000 -0.000000 -0.000000 23 H 0.001684 0.000298 -0.000854 0.003528 0.000008 -0.000001 24 H -0.000105 0.000011 -0.000069 -0.000010 0.000002 0.000005 25 C 5.249676 0.365720 0.358852 0.353260 -0.004805 -0.002052 26 H 0.365720 0.578982 -0.032858 -0.031976 -0.000041 0.004333 27 H 0.358852 -0.032858 0.552945 -0.026061 0.000131 -0.000015 28 H 0.353260 -0.031976 -0.026061 0.559104 0.001909 -0.000194 29 H -0.004805 -0.000041 0.000131 0.001909 0.596831 -0.033409 30 H -0.002052 0.004333 -0.000015 -0.000194 -0.033409 0.595184 31 H -0.000046 0.000008 -0.000001 0.000018 -0.004306 0.005105 32 H -0.000172 -0.000012 0.000003 -0.000000 -0.001517 -0.005246 33 H -0.000138 -0.000005 -0.000001 0.000003 0.000222 0.004861 34 H 0.000009 -0.000000 -0.000000 0.000000 -0.000193 -0.000081 31 32 33 34 1 C -0.039442 -0.030367 0.367851 0.359935 2 C 0.376041 0.362018 -0.044544 -0.033272 3 C -0.038747 -0.029799 -0.005651 0.005196 4 C -0.001879 0.003925 -0.000099 0.000513 5 C 0.000045 0.000650 -0.002497 0.003728 6 C -0.005753 0.004105 -0.037857 -0.025324 7 C 0.002187 -0.000007 0.006043 -0.008684 8 H 0.004746 -0.000078 -0.000089 0.000076 9 H -0.000152 0.000002 -0.000168 0.000075 10 H 0.000315 -0.000032 0.000084 0.005400 11 C 0.000199 -0.000148 -0.006202 -0.004446 12 H -0.000002 -0.000002 0.005235 -0.000095 13 H -0.000008 -0.000011 -0.000331 0.003968 14 H 0.000004 0.000002 0.000153 -0.000144 15 C -0.000245 0.000014 -0.000121 -0.000132 16 C 0.000001 -0.000000 0.000006 0.000002 17 C -0.000000 0.000000 -0.000000 0.000000 18 C -0.000000 -0.000000 -0.000000 0.000000 19 H 0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000000 -0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 22 O 0.000000 0.000000 -0.000000 0.000000 23 H 0.000000 0.000000 0.000000 -0.000000 24 H -0.000002 -0.000000 -0.000011 -0.000014 25 C -0.000046 -0.000172 -0.000138 0.000009 26 H 0.000008 -0.000012 -0.000005 -0.000000 27 H -0.000001 0.000003 -0.000001 -0.000000 28 H 0.000018 -0.000000 0.000003 0.000000 29 H -0.004306 -0.001517 0.000222 -0.000193 30 H 0.005105 -0.005246 0.004861 -0.000081 31 H 0.594603 -0.035103 0.005586 -0.002621 32 H -0.035103 0.608740 -0.003272 -0.003659 33 H 0.005586 -0.003272 0.618676 -0.035755 34 H -0.002621 -0.003659 -0.035755 0.605206 Mulliken charges: 1 1 C -0.271163 2 C -0.270300 3 C -0.328685 4 C 0.097872 5 C 0.170659 6 C 0.031360 7 C -0.451049 8 H 0.142619 9 H 0.152581 10 H 0.138778 11 C -0.458509 12 H 0.142863 13 H 0.143480 14 H 0.154358 15 C -0.167727 16 C -0.187202 17 C 0.434551 18 C -0.543609 19 H 0.155077 20 H 0.153466 21 H 0.166990 22 O -0.481843 23 H 0.125600 24 H 0.164571 25 C -0.532285 26 H 0.154310 27 H 0.170000 28 H 0.167112 29 H 0.147336 30 H 0.151037 31 H 0.139448 32 H 0.129968 33 H 0.128022 34 H 0.130314 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012828 2 C -0.000884 3 C -0.030312 4 C 0.097872 5 C 0.170659 6 C 0.031360 7 C -0.017071 11 C -0.017808 15 C -0.003156 16 C -0.061602 17 C 0.434551 18 C -0.068075 22 O -0.481843 25 C -0.040863 Electronic spatial extent (au): = 3458.0284 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0119 Y= 3.1200 Z= 0.2146 Tot= 4.3419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -91.4618 YY= -86.3679 ZZ= -86.4285 XY= -8.6881 XZ= -1.3458 YZ= -0.4831 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3757 YY= 1.7182 ZZ= 1.6575 XY= -8.6881 XZ= -1.3458 YZ= -0.4831 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.2335 YYY= 6.2102 ZZZ= -0.3165 XYY= 13.0283 XXY= 31.0337 XXZ= 3.3444 XZZ= -5.3026 YZZ= 1.3585 YYZ= 0.0626 XYZ= 0.7915 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3175.5318 YYYY= -1185.3994 ZZZZ= -329.6958 XXXY= -84.3571 XXXZ= -14.0001 YYYX= -3.5034 YYYZ= -0.6360 ZZZX= -1.0110 ZZZY= 1.0086 XXYY= -765.7420 XXZZ= -573.2735 YYZZ= -252.0601 XXYZ= -7.9133 YYXZ= -2.3500 ZZXY= 7.4945 N-N= 9.177489147222D+02 E-N=-3.185961798230D+03 KE= 5.772165847265D+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 -0.007449389 -0.008724045 0.002340753 2 6 -0.006895658 -0.006687726 0.003446643 3 6 -0.007069633 -0.000753142 0.006995710 4 6 0.010062502 -0.020127625 0.020508964 5 6 -0.043712628 -0.063144115 0.025941190 6 6 -0.014867082 -0.000247649 -0.009369119 7 6 -0.010469205 0.011771235 0.000536481 8 1 0.001568317 -0.003358100 -0.010140828 9 1 -0.000707041 -0.009323434 0.005432682 10 1 0.009412918 0.000954827 0.004127819 11 6 0.006733512 0.000636456 -0.014548418 12 1 -0.008411538 0.006849699 0.001212634 13 1 0.007586105 0.003173257 0.008077521 14 1 -0.000621575 -0.007308177 0.007718120 15 6 0.022887318 0.054189130 -0.044950666 16 6 -0.013173053 -0.056472919 0.062853311 17 6 0.043828196 0.060738893 -0.020776349 18 6 0.014518806 0.013835131 0.002155582 19 1 0.005200274 -0.006834991 -0.006611762 20 1 -0.008723544 0.006290073 0.002160410 21 1 -0.006528382 -0.010626346 0.006106126 22 8 -0.013409414 0.011988305 -0.036736728 23 1 -0.006303651 -0.001810217 -0.006571028 24 1 0.006445989 -0.000170206 0.003460868 25 6 0.012123490 -0.004538460 -0.001461458 26 1 -0.009533208 0.007818140 -0.001259741 27 1 -0.009271371 0.008045097 0.008201235 28 1 0.005273625 -0.004674057 -0.008984819 29 1 0.006502551 -0.003085224 -0.009539011 30 1 -0.003226367 0.007363983 0.004757252 31 1 0.005743294 -0.008959851 -0.003652415 32 1 0.005378506 0.010321871 -0.003660908 33 1 -0.004618382 0.008566484 0.001979531 34 1 0.011725719 0.004303700 0.000250422 ------------------------------------------------------------------- Cartesian Forces: Max 0.063144115 RMS 0.017788774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098865771 RMS 0.011492381 Search for a local minimum. Step number 1 out of a maximum of 192 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 0.00373 0.00476 0.00563 Eigenvalues --- 0.00686 0.00996 0.01286 0.01380 0.01675 Eigenvalues --- 0.02604 0.02702 0.02719 0.02762 0.02813 Eigenvalues --- 0.02979 0.03202 0.04392 0.04568 0.04863 Eigenvalues --- 0.05069 0.05211 0.05250 0.05283 0.05346 Eigenvalues --- 0.05381 0.05960 0.06703 0.06784 0.07098 Eigenvalues --- 0.07145 0.07239 0.07450 0.07627 0.08168 Eigenvalues --- 0.09507 0.09815 0.11957 0.13443 0.15896 Eigenvalues --- 0.15990 0.15994 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 0.18881 Eigenvalues --- 0.22002 0.22005 0.23112 0.24949 0.24999 Eigenvalues --- 0.25000 0.25000 0.26748 0.27518 0.27577 Eigenvalues --- 0.27847 0.28492 0.29278 0.30177 0.30184 Eigenvalues --- 0.30818 0.31867 0.31958 0.31967 0.31984 Eigenvalues --- 0.31996 0.32086 0.32142 0.32149 0.32149 Eigenvalues --- 0.32163 0.32164 0.32192 0.32200 0.32223 Eigenvalues --- 0.32263 0.32279 0.32347 0.32351 0.33909 Eigenvalues --- 0.34140 0.51870 0.52731 0.54251 0.56046 Eigenvalues --- 0.99514 RFO step: Lambda=-4.60424419D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.976 Iteration 1 RMS(Cart)= 0.08082152 RMS(Int)= 0.00074533 Iteration 2 RMS(Cart)= 0.00156060 RMS(Int)= 0.00006203 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00006202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88186 0.00131 0.00000 0.00360 0.00357 2.88542 R2 2.92200 0.00006 0.00000 -0.00076 -0.00080 2.92120 R3 2.10921 -0.00984 0.00000 -0.02626 -0.02626 2.08295 R4 2.10851 -0.01155 0.00000 -0.03080 -0.03080 2.07771 R5 2.88370 0.00207 0.00000 0.00325 0.00328 2.88699 R6 2.10686 -0.01124 0.00000 -0.02991 -0.02991 2.07695 R7 2.11088 -0.01217 0.00000 -0.03257 -0.03257 2.07831 R8 2.86499 -0.00028 0.00000 -0.00064 -0.00059 2.86440 R9 2.10905 -0.00975 0.00000 -0.02604 -0.02604 2.08301 R10 2.10874 -0.00874 0.00000 -0.02332 -0.02332 2.08542 R11 2.56054 0.01842 0.00000 0.03190 0.03192 2.59246 R12 2.86361 -0.00240 0.00000 -0.00662 -0.00662 2.85699 R13 2.92552 0.00398 0.00000 0.01379 0.01376 2.93927 R14 2.55804 0.09257 0.00000 0.15355 0.15355 2.71159 R15 2.92474 0.00016 0.00000 0.00048 0.00048 2.92522 R16 2.93073 -0.00214 0.00000 -0.00648 -0.00648 2.92425 R17 2.10336 -0.01077 0.00000 -0.02852 -0.02852 2.07484 R18 2.10365 -0.01051 0.00000 -0.02784 -0.02784 2.07580 R19 2.10479 -0.01017 0.00000 -0.02698 -0.02698 2.07781 R20 2.10573 -0.01091 0.00000 -0.02897 -0.02897 2.07676 R21 2.10545 -0.01092 0.00000 -0.02898 -0.02898 2.07646 R22 2.10207 -0.01024 0.00000 -0.02705 -0.02705 2.07502 R23 2.54214 0.02206 0.00000 0.03551 0.03551 2.57765 R24 2.07484 -0.00544 0.00000 -0.01378 -0.01378 2.06106 R25 2.57205 0.09887 0.00000 0.16834 0.16834 2.74039 R26 2.07094 -0.00827 0.00000 -0.02084 -0.02084 2.05010 R27 2.87599 0.00633 0.00000 0.01775 0.01775 2.89374 R28 2.28834 0.04090 0.00000 0.03835 0.03835 2.32669 R29 2.10572 -0.01006 0.00000 -0.02673 -0.02673 2.07899 R30 2.10584 -0.01019 0.00000 -0.02708 -0.02708 2.07876 R31 2.10546 -0.01357 0.00000 -0.03602 -0.03602 2.06943 R32 2.10437 -0.00962 0.00000 -0.02550 -0.02550 2.07887 R33 2.10213 -0.01117 0.00000 -0.02950 -0.02950 2.07263 R34 2.10493 -0.00975 0.00000 -0.02588 -0.02588 2.07906 A1 1.94602 0.00219 0.00000 0.00976 0.00976 1.95578 A2 1.88415 -0.00136 0.00000 -0.00087 -0.00084 1.88331 A3 1.92010 0.00359 0.00000 0.02303 0.02316 1.94326 A4 1.92248 -0.00042 0.00000 -0.00927 -0.00935 1.91313 A5 1.93525 -0.00463 0.00000 -0.02436 -0.02449 1.91076 A6 1.85291 0.00063 0.00000 0.00190 0.00162 1.85453 A7 1.86586 0.00376 0.00000 0.01575 0.01566 1.88152 A8 1.93696 -0.00199 0.00000 -0.00915 -0.00906 1.92791 A9 1.93606 0.00035 0.00000 0.00621 0.00614 1.94220 A10 1.93461 -0.00112 0.00000 -0.01081 -0.01078 1.92383 A11 1.92410 -0.00150 0.00000 0.00020 0.00009 1.92419 A12 1.86719 0.00041 0.00000 -0.00245 -0.00246 1.86473 A13 1.98653 0.00017 0.00000 0.00112 0.00108 1.98761 A14 1.88477 0.00531 0.00000 0.03617 0.03619 1.92096 A15 1.91443 -0.00032 0.00000 -0.00063 -0.00059 1.91384 A16 1.90825 -0.00279 0.00000 -0.01527 -0.01548 1.89277 A17 1.89030 0.00005 0.00000 -0.00065 -0.00068 1.88962 A18 1.87664 -0.00264 0.00000 -0.02250 -0.02262 1.85402 A19 2.15969 -0.00344 0.00000 -0.00709 -0.00712 2.15257 A20 1.91474 0.00868 0.00000 0.02668 0.02668 1.94143 A21 2.20725 -0.00521 0.00000 -0.01908 -0.01909 2.18816 A22 2.08607 0.00141 0.00000 0.01047 0.01039 2.09646 A23 2.18088 0.00511 0.00000 0.01396 0.01400 2.19488 A24 2.01623 -0.00652 0.00000 -0.02443 -0.02439 1.99184 A25 1.97570 -0.00205 0.00000 -0.01105 -0.01103 1.96467 A26 1.90121 -0.00007 0.00000 0.00490 0.00490 1.90611 A27 1.83455 0.00361 0.00000 0.02167 0.02158 1.85613 A28 1.90346 0.00192 0.00000 0.00853 0.00851 1.91198 A29 1.95146 -0.00246 0.00000 -0.02164 -0.02154 1.92992 A30 1.89485 -0.00091 0.00000 -0.00160 -0.00174 1.89311 A31 1.95197 0.00051 0.00000 0.00213 0.00213 1.95410 A32 1.96578 -0.00263 0.00000 -0.01231 -0.01233 1.95344 A33 1.94671 -0.00186 0.00000 -0.00864 -0.00866 1.93804 A34 1.86211 0.00108 0.00000 0.00480 0.00480 1.86690 A35 1.87881 0.00067 0.00000 0.00292 0.00293 1.88174 A36 1.85249 0.00256 0.00000 0.01268 0.01263 1.86512 A37 1.93798 0.00105 0.00000 0.00402 0.00402 1.94200 A38 1.93942 -0.00438 0.00000 -0.02086 -0.02090 1.91852 A39 1.99240 -0.00209 0.00000 -0.00883 -0.00886 1.98354 A40 1.87720 0.00124 0.00000 0.00384 0.00382 1.88103 A41 1.87557 0.00061 0.00000 0.00314 0.00315 1.87871 A42 1.83473 0.00399 0.00000 0.02063 0.02057 1.85530 A43 2.30060 0.00790 0.00000 0.02899 0.02899 2.32959 A44 2.00819 0.00054 0.00000 0.00682 0.00682 2.01501 A45 1.97305 -0.00843 0.00000 -0.03573 -0.03573 1.93732 A46 2.13559 -0.00229 0.00000 -0.00841 -0.00842 2.12718 A47 2.14176 -0.00322 0.00000 -0.01653 -0.01653 2.12522 A48 2.00517 0.00550 0.00000 0.02480 0.02480 2.02997 A49 2.03009 -0.00003 0.00000 -0.00008 -0.00009 2.03000 A50 2.16754 0.00042 0.00000 0.00139 0.00138 2.16892 A51 2.08555 -0.00039 0.00000 -0.00128 -0.00129 2.08426 A52 1.92952 0.00178 0.00000 0.00675 0.00678 1.93630 A53 1.93195 0.00158 0.00000 0.00595 0.00597 1.93792 A54 1.93684 -0.00391 0.00000 -0.01536 -0.01532 1.92151 A55 1.90667 -0.00392 0.00000 -0.02458 -0.02456 1.88210 A56 1.87892 0.00213 0.00000 0.01300 0.01304 1.89196 A57 1.87834 0.00233 0.00000 0.01424 0.01427 1.89262 A58 1.94038 -0.00705 0.00000 -0.02707 -0.02698 1.91340 A59 1.96608 0.00061 0.00000 0.00356 0.00361 1.96969 A60 1.93938 0.00471 0.00000 0.01513 0.01517 1.95455 A61 1.79439 0.00810 0.00000 0.05236 0.05245 1.84684 A62 1.86019 0.00043 0.00000 0.00051 0.00059 1.86078 A63 1.95569 -0.00692 0.00000 -0.04336 -0.04335 1.91234 D1 -1.12195 -0.00065 0.00000 0.00879 0.00892 -1.11302 D2 0.98969 -0.00081 0.00000 0.00017 0.00024 0.98994 D3 3.06292 -0.00136 0.00000 -0.00479 -0.00474 3.05817 D4 0.99197 -0.00071 0.00000 0.00275 0.00279 0.99476 D5 3.10361 -0.00087 0.00000 -0.00587 -0.00589 3.09772 D6 -1.10635 -0.00142 0.00000 -0.01083 -0.01088 -1.11723 D7 3.00667 0.00119 0.00000 0.01678 0.01681 3.02347 D8 -1.16488 0.00103 0.00000 0.00816 0.00813 -1.15675 D9 0.90835 0.00048 0.00000 0.00320 0.00314 0.91149 D10 0.76183 -0.00101 0.00000 -0.00480 -0.00479 0.75704 D11 -1.35888 -0.00205 0.00000 -0.01182 -0.01176 -1.37063 D12 2.89647 -0.00282 0.00000 -0.02342 -0.02349 2.87297 D13 -1.32960 -0.00044 0.00000 -0.00388 -0.00379 -1.33339 D14 2.83289 -0.00148 0.00000 -0.01090 -0.01076 2.82212 D15 0.80504 -0.00225 0.00000 -0.02251 -0.02250 0.78255 D16 2.90776 0.00186 0.00000 0.01434 0.01422 2.92198 D17 0.78706 0.00082 0.00000 0.00732 0.00725 0.79432 D18 -1.24078 0.00005 0.00000 -0.00429 -0.00448 -1.24526 D19 0.85441 -0.00175 0.00000 -0.01990 -0.01995 0.83446 D20 2.97659 -0.00138 0.00000 -0.01263 -0.01258 2.96400 D21 -1.26632 -0.00170 0.00000 -0.01936 -0.01938 -1.28570 D22 -1.25873 -0.00103 0.00000 -0.01232 -0.01233 -1.27106 D23 0.86345 -0.00066 0.00000 -0.00505 -0.00497 0.85848 D24 2.90373 -0.00098 0.00000 -0.01178 -0.01176 2.89197 D25 2.96038 0.00011 0.00000 -0.00268 -0.00271 2.95767 D26 -1.20063 0.00048 0.00000 0.00459 0.00465 -1.19598 D27 0.83965 0.00016 0.00000 -0.00214 -0.00214 0.83751 D28 -0.24201 0.00156 0.00000 0.01232 0.01230 -0.22971 D29 2.95509 0.00117 0.00000 0.00326 0.00311 2.95820 D30 -2.35110 -0.00334 0.00000 -0.02381 -0.02363 -2.37473 D31 0.84600 -0.00374 0.00000 -0.03287 -0.03282 0.81318 D32 1.89207 0.00131 0.00000 0.01178 0.01178 1.90384 D33 -1.19402 0.00091 0.00000 0.00272 0.00259 -1.19143 D34 -0.15024 0.00031 0.00000 0.00388 0.00388 -0.14636 D35 2.98476 0.00005 0.00000 0.00394 0.00394 2.98870 D36 2.92637 0.00123 0.00000 0.01603 0.01592 2.94228 D37 -0.22183 0.00097 0.00000 0.01610 0.01598 -0.20585 D38 0.46812 -0.00219 0.00000 -0.01646 -0.01645 0.45167 D39 2.47158 0.00379 0.00000 0.03381 0.03379 2.50537 D40 -1.60071 -0.00121 0.00000 -0.00935 -0.00930 -1.61001 D41 -2.61608 -0.00269 0.00000 -0.02637 -0.02638 -2.64246 D42 -0.61262 0.00329 0.00000 0.02390 0.02385 -0.58876 D43 1.59828 -0.00171 0.00000 -0.01926 -0.01924 1.57904 D44 -0.11321 -0.00027 0.00000 -0.00667 -0.00664 -0.11985 D45 2.00623 -0.00035 0.00000 -0.00171 -0.00173 2.00450 D46 -2.18126 -0.00178 0.00000 -0.01171 -0.01186 -2.19312 D47 3.03438 -0.00007 0.00000 -0.00686 -0.00682 3.02756 D48 -1.12937 -0.00015 0.00000 -0.00189 -0.00191 -1.13128 D49 0.96632 -0.00158 0.00000 -0.01189 -0.01204 0.95429 D50 -0.16382 -0.00208 0.00000 -0.02903 -0.02901 -0.19283 D51 3.03829 -0.00207 0.00000 -0.02964 -0.02965 3.00864 D52 2.97141 -0.00231 0.00000 -0.02886 -0.02884 2.94256 D53 -0.10967 -0.00230 0.00000 -0.02947 -0.02949 -0.13915 D54 1.18855 -0.00204 0.00000 -0.01773 -0.01769 1.17086 D55 -2.99758 -0.00213 0.00000 -0.01869 -0.01867 -3.01624 D56 -0.91662 -0.00195 0.00000 -0.01691 -0.01687 -0.93349 D57 -0.97556 -0.00070 0.00000 -0.01272 -0.01273 -0.98829 D58 1.12150 -0.00079 0.00000 -0.01368 -0.01370 1.10780 D59 -3.08074 -0.00061 0.00000 -0.01191 -0.01190 -3.09264 D60 -3.10582 0.00170 0.00000 0.00951 0.00948 -3.09634 D61 -1.00876 0.00161 0.00000 0.00854 0.00851 -1.00025 D62 1.07220 0.00179 0.00000 0.01032 0.01031 1.08250 D63 -1.22642 0.00143 0.00000 0.01611 0.01621 -1.21021 D64 0.86224 0.00079 0.00000 0.00980 0.00990 0.87214 D65 2.93341 0.00135 0.00000 0.01535 0.01547 2.94888 D66 0.92383 -0.00015 0.00000 0.00412 0.00400 0.92783 D67 3.01249 -0.00079 0.00000 -0.00219 -0.00231 3.01018 D68 -1.19952 -0.00023 0.00000 0.00335 0.00326 -1.19626 D69 3.02456 0.00010 0.00000 0.00017 0.00017 3.02473 D70 -1.16996 -0.00054 0.00000 -0.00613 -0.00614 -1.17610 D71 0.90121 0.00002 0.00000 -0.00059 -0.00057 0.90064 D72 -3.12914 0.00006 0.00000 0.00171 0.00171 -3.12744 D73 -0.02864 -0.00018 0.00000 -0.00218 -0.00214 -0.03078 D74 -0.04713 0.00028 0.00000 0.00342 0.00337 -0.04376 D75 3.05338 0.00004 0.00000 -0.00048 -0.00047 3.05290 D76 3.11879 -0.00041 0.00000 -0.00550 -0.00552 3.11327 D77 -0.02808 -0.00013 0.00000 -0.00095 -0.00097 -0.02905 D78 0.01531 -0.00001 0.00000 -0.00104 -0.00101 0.01429 D79 -3.13157 0.00026 0.00000 0.00351 0.00354 -3.12803 D80 -1.08125 0.00148 0.00000 0.01365 0.01364 -1.06762 D81 1.03393 -0.00121 0.00000 -0.00883 -0.00882 1.02511 D82 3.11836 0.00019 0.00000 0.00291 0.00291 3.12127 D83 2.06536 0.00122 0.00000 0.00932 0.00931 2.07466 D84 -2.10264 -0.00148 0.00000 -0.01316 -0.01315 -2.11579 D85 -0.01821 -0.00007 0.00000 -0.00142 -0.00142 -0.01963 Item Value Threshold Converged? Maximum Force 0.098866 0.000450 NO RMS Force 0.011492 0.000300 NO Maximum Displacement 0.328921 0.001800 NO RMS Displacement 0.080904 0.001200 NO Predicted change in Energy=-2.544244D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037819 -0.015910 -0.005780 2 6 0 -0.046824 -0.058919 1.520488 3 6 0 1.404928 -0.083075 1.995660 4 6 0 2.285467 0.956533 1.331252 5 6 0 1.909488 1.661334 0.215939 6 6 0 0.608263 1.280283 -0.546212 7 6 0 -0.411794 2.439890 -0.441452 8 1 0 -0.632421 2.699667 0.602267 9 1 0 -0.045406 3.353698 -0.928634 10 1 0 -1.360737 2.176309 -0.930329 11 6 0 0.909173 1.025832 -2.042640 12 1 0 1.717087 0.291377 -2.167526 13 1 0 0.014659 0.628729 -2.542191 14 1 0 1.194182 1.931187 -2.594748 15 6 0 2.616761 2.773727 -0.350904 16 6 0 3.652387 3.547564 0.084114 17 6 0 4.172491 4.646111 -0.706854 18 6 0 5.311437 5.454708 -0.079276 19 1 0 4.986914 5.927968 0.859367 20 1 0 6.173818 4.810916 0.148555 21 1 0 5.638477 6.240969 -0.767808 22 8 0 3.757841 4.952608 -1.824914 23 1 0 4.105041 3.400469 1.059001 24 1 0 2.240411 3.128268 -1.311224 25 6 0 3.629136 1.055244 2.017186 26 1 0 3.863405 0.100157 2.510265 27 1 0 4.452547 1.239826 1.316569 28 1 0 3.634727 1.824846 2.803379 29 1 0 1.448320 0.068803 3.086568 30 1 0 1.841282 -1.078664 1.805305 31 1 0 -0.564992 0.821168 1.926592 32 1 0 -0.583592 -0.944155 1.891684 33 1 0 0.528966 -0.889915 -0.366088 34 1 0 -1.053260 -0.117582 -0.414916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526900 0.000000 3 C 2.468156 1.527729 0.000000 4 C 2.851484 2.550791 1.515775 0.000000 5 C 2.579595 2.913464 2.542626 1.371870 0.000000 6 C 1.545835 2.548303 2.992412 2.538247 1.555397 7 C 2.522028 3.197883 3.950360 3.552188 2.535086 8 H 2.845634 2.965779 3.719675 3.476205 2.772847 9 H 3.493706 4.200494 4.739871 4.035648 2.827676 10 H 2.722266 3.567788 4.616831 4.460650 3.503355 11 C 2.476049 3.845321 4.217027 3.644466 2.550622 12 H 2.801297 4.103113 4.191632 3.606513 2.755850 13 H 2.617574 4.120922 4.799126 4.501954 3.501990 14 H 3.465800 4.736643 5.017321 4.189788 2.912807 15 C 3.866262 4.315168 3.890530 2.498319 1.434910 16 C 5.130697 5.362281 4.678314 3.183907 2.571564 17 C 6.320812 6.700819 6.109680 4.618195 3.857671 18 C 7.651641 7.853043 7.087539 5.601755 5.103930 19 H 7.831099 7.849739 7.089035 5.677645 5.299879 20 H 7.868069 8.018347 7.078507 5.601278 5.301785 21 H 8.482309 8.789058 8.096495 6.601060 5.987168 22 O 6.511717 7.126191 6.744708 5.300744 4.291151 23 H 5.474367 5.423866 4.505887 3.059051 2.925030 24 H 4.096385 4.838202 4.684681 3.420693 2.143276 25 C 4.322768 3.873080 2.498666 1.511852 2.563011 26 H 4.643652 4.036689 2.518433 2.147869 3.393965 27 H 4.846532 4.687501 3.391050 2.185568 2.802892 28 H 4.976681 4.329919 3.043776 2.177528 3.114166 29 H 3.431968 2.168958 1.102284 2.137759 3.315017 30 H 2.817888 2.164705 1.103557 2.136365 3.168331 31 H 2.170869 1.099077 2.168642 2.915110 3.123341 32 H 2.181714 1.099795 2.169443 3.486861 3.976448 33 H 1.102248 2.140387 2.645024 3.061965 2.958625 34 H 1.099477 2.182233 3.443073 3.917897 3.512889 6 7 8 9 10 6 C 0.000000 7 C 1.547960 0.000000 8 H 2.207477 1.097957 0.000000 9 H 2.207393 1.098468 1.765220 0.000000 10 H 2.197128 1.099531 1.775725 1.765317 0.000000 11 C 1.547445 2.511636 3.489092 2.751580 2.777287 12 H 2.199110 3.482467 4.357959 3.744202 3.815315 13 H 2.181931 2.806292 3.820356 3.167434 2.623894 14 H 2.227886 2.733975 3.761375 2.517151 3.059082 15 C 2.510495 3.048244 3.386916 2.785188 4.063635 16 C 3.847670 4.245083 4.398521 3.838869 5.295361 17 C 4.904929 5.094459 5.346926 4.417032 6.063536 18 C 6.305846 6.478863 6.586668 5.816478 7.482653 19 H 6.538288 6.557809 6.485749 5.928579 7.587530 20 H 6.627479 7.024255 7.140596 6.477852 8.054481 21 H 7.068279 7.152656 7.330899 6.377204 8.095485 22 O 5.004088 5.060986 5.499214 4.221909 5.891346 23 H 4.393103 4.855499 4.810746 4.602075 5.943966 24 H 2.581511 2.874814 3.478262 2.328552 3.744272 25 C 3.968290 4.928616 4.781944 5.240516 5.902835 26 H 4.618517 5.697746 5.532663 6.139248 6.590884 27 H 4.272015 5.309671 5.338376 5.453528 6.302366 28 H 4.547064 5.223173 4.880446 5.459733 6.246499 29 H 3.920519 4.639936 4.174048 5.398481 5.335527 30 H 3.551703 4.743890 4.673574 5.538939 5.322731 31 H 2.775261 2.872518 2.299378 3.851752 3.260615 32 H 3.508843 4.113976 3.865543 5.168693 4.278435 33 H 2.179103 3.460969 3.895078 4.319099 3.645693 34 H 2.175298 2.636825 3.024675 3.650953 2.371103 11 12 13 14 15 11 C 0.000000 12 H 1.098975 0.000000 13 H 1.098817 1.775512 0.000000 14 H 1.098053 1.773394 1.757963 0.000000 15 C 2.972030 3.204932 4.021653 2.787192 0.000000 16 C 4.290389 4.406589 5.352583 3.978913 1.364033 17 C 5.053710 5.208289 6.065921 4.450312 2.460248 18 C 6.545966 6.628735 7.577063 5.974495 3.810869 19 H 7.005751 7.185054 8.023456 6.503074 4.126938 20 H 6.844318 6.756694 7.916189 6.373015 4.129438 21 H 7.154661 7.261829 8.140824 6.454742 4.618046 22 O 4.856119 5.099915 5.763839 4.036580 2.867454 23 H 5.047044 5.077328 6.114112 4.897119 2.143739 24 H 2.593723 3.009164 3.566083 2.043288 1.090666 25 C 4.886845 4.663823 5.833891 5.288309 3.096117 26 H 5.505752 5.150241 6.373347 6.044715 4.109549 27 H 4.887287 4.530035 5.912556 5.137443 2.916064 28 H 5.617024 5.544255 6.565874 5.925144 3.447627 29 H 5.245508 5.265670 5.835395 5.984180 4.527481 30 H 4.483794 4.204262 5.015223 5.370140 4.482357 31 H 4.239085 4.717029 4.510327 4.976881 4.372988 32 H 4.646300 4.826682 4.742480 5.617486 5.393896 33 H 2.573999 2.460134 2.703001 3.656235 4.216799 34 H 2.794284 3.303591 2.494540 3.741673 4.672560 16 17 18 19 20 16 C 0.000000 17 C 1.450153 0.000000 18 C 2.533050 1.531301 0.000000 19 H 2.836952 2.181625 1.100155 0.000000 20 H 2.820962 2.182704 1.100035 1.778145 0.000000 21 H 3.453224 2.167119 1.095097 1.780507 1.780832 22 O 2.372690 1.231232 2.390192 3.109230 3.122755 23 H 1.084868 2.162040 2.640258 2.684362 2.664228 24 H 2.028905 2.530227 4.044901 4.482529 4.520393 25 C 3.154199 4.539819 5.155635 5.189175 4.906350 26 H 4.220824 5.577732 6.121580 6.160448 5.753863 27 H 2.735846 3.971832 4.522311 4.740596 4.132761 28 H 3.219079 4.535467 4.929194 4.737425 4.734099 29 H 5.096511 6.539335 7.345353 7.198047 7.310943 30 H 5.257812 6.672221 7.634040 7.738390 7.496856 31 H 5.349228 6.633925 7.747619 7.618531 8.030633 32 H 6.433224 7.786129 8.920846 8.906306 9.045548 33 H 5.445150 6.636187 7.950379 8.237630 8.039197 34 H 5.985435 7.077179 8.465957 8.640380 8.765743 21 22 23 24 25 21 H 0.000000 22 O 2.512795 0.000000 23 H 3.709056 3.293425 0.000000 24 H 4.640158 2.427898 3.028021 0.000000 25 C 6.219758 5.474281 2.577729 4.159844 0.000000 26 H 7.183747 6.507781 3.613394 5.138808 1.100091 27 H 5.546394 4.912869 2.203515 3.919828 1.096787 28 H 6.022502 5.587409 2.397214 4.535745 1.100189 29 H 8.396979 7.301239 4.719025 5.415562 2.621564 30 H 8.638092 7.295748 5.073875 5.250746 2.791931 31 H 8.667010 7.058999 5.405064 4.865844 4.201631 32 H 9.869805 8.211758 6.446116 5.900699 4.664807 33 H 8.781685 6.832926 5.764251 4.468570 4.367458 34 H 9.237697 7.130330 6.415386 4.710326 5.405134 26 27 28 29 30 26 H 0.000000 27 H 1.752383 0.000000 28 H 1.764302 1.794904 0.000000 29 H 2.483091 3.678257 2.818556 0.000000 30 H 2.444498 3.526041 3.555695 1.764295 0.000000 31 H 4.524514 5.071794 4.406105 2.442340 3.068261 32 H 4.609666 5.519351 5.127648 2.565638 2.430138 33 H 4.513550 4.770914 5.202038 3.699349 2.544159 34 H 5.725180 5.929124 6.008965 4.307323 3.772457 31 32 33 34 31 H 0.000000 32 H 1.765767 0.000000 33 H 3.062830 2.517591 0.000000 34 H 2.569497 2.494838 1.761341 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 2.939927 -0.655255 -0.238132 2 6 0 3.272321 0.586261 0.586233 3 6 0 2.428130 1.741824 0.051469 4 6 0 0.963604 1.397590 -0.133564 5 6 0 0.481301 0.113658 -0.103064 6 6 0 1.466407 -1.089424 -0.065384 7 6 0 1.311698 -1.843667 1.277510 8 1 0 1.469144 -1.182881 2.140112 9 1 0 0.310871 -2.282611 1.388447 10 1 0 2.032622 -2.670594 1.351187 11 6 0 1.164799 -2.075640 -1.219073 12 1 0 1.145149 -1.560038 -2.189390 13 1 0 1.945208 -2.847798 -1.265256 14 1 0 0.211037 -2.607793 -1.105614 15 6 0 -0.903580 -0.261835 -0.094403 16 6 0 -2.063709 0.434434 0.078504 17 6 0 -3.358885 -0.217420 0.055012 18 6 0 -4.574982 0.680056 0.301035 19 1 0 -4.525177 1.145546 1.296615 20 1 0 -4.628277 1.486187 -0.445549 21 1 0 -5.495946 0.090630 0.240696 22 8 0 -3.526053 -1.420330 -0.147457 23 1 0 -2.065355 1.500040 0.282015 24 1 0 -1.100417 -1.329423 -0.199586 25 6 0 0.141632 2.634804 -0.415271 26 1 0 0.779099 3.405677 -0.873082 27 1 0 -0.669273 2.453602 -1.131191 28 1 0 -0.270859 3.073738 0.505384 29 1 0 2.499895 2.607947 0.729488 30 1 0 2.830204 2.076647 -0.920164 31 1 0 3.049882 0.412973 1.648524 32 1 0 4.341822 0.834161 0.520951 33 1 0 3.134850 -0.420879 -1.297388 34 1 0 3.601963 -1.494804 0.018216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1132980 0.4024223 0.3231448 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 906.6094186851 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= 1.25D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513767/Gau-21255.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999896 -0.002931 0.000038 0.014087 Ang= -1.65 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) = -582.631294256 A.U. after 13 cycles NFock= 13 Conv=0.57D-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 0.000366966 -0.002272671 0.003483909 2 6 -0.000078394 -0.001951794 -0.000443196 3 6 -0.004401355 0.002325651 -0.001397628 4 6 0.003425033 -0.000508985 -0.002955302 5 6 -0.010645037 -0.018646667 0.012621239 6 6 -0.004329026 0.003671543 -0.003129882 7 6 -0.002529372 0.003837177 0.000036576 8 1 0.000143989 -0.001177811 -0.001287860 9 1 0.000770387 -0.001677766 0.001212381 10 1 0.001663234 -0.000579297 0.000283042 11 6 0.002189971 0.000409981 -0.004594802 12 1 -0.001532168 0.000762611 0.000518318 13 1 0.000580985 -0.000029287 0.001575490 14 1 -0.000112861 -0.001501210 0.002206631 15 6 0.013993135 0.019056514 -0.010295831 16 6 -0.010821045 -0.019292745 0.014270636 17 6 0.008924976 0.019972831 -0.014283831 18 6 0.000816267 0.001031710 -0.000624656 19 1 0.000654185 -0.002367141 -0.000354569 20 1 -0.002099198 0.000262760 0.001325845 21 1 -0.002121605 -0.002124132 -0.000020706 22 8 -0.001495393 -0.004726677 0.004702796 23 1 0.000889087 -0.000589841 -0.000092289 24 1 0.000913229 -0.002462380 0.000081986 25 6 0.002739062 -0.001778120 -0.002006146 26 1 -0.002408364 0.001977250 0.000700642 27 1 -0.002145860 0.004721107 0.001109969 28 1 0.001835196 0.000531245 -0.001635877 29 1 0.002161367 -0.000968322 -0.001554461 30 1 -0.000209826 0.000475211 0.001880478 31 1 0.000712943 -0.001099757 -0.000109938 32 1 0.000885351 0.001601414 -0.000849741 33 1 -0.000471491 0.001624412 -0.000417246 34 1 0.001735635 0.001493187 0.000044024 ------------------------------------------------------------------- Cartesian Forces: Max 0.019972831 RMS 0.005429361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015855130 RMS 0.002639196 Search for a local minimum. Step number 2 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.45D-02 DEPred=-2.54D-02 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7570D-01 Trust test= 9.64D-01 RLast= 3.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00373 0.00476 0.00563 Eigenvalues --- 0.00676 0.00989 0.01273 0.01382 0.01684 Eigenvalues --- 0.02604 0.02711 0.02719 0.02760 0.02813 Eigenvalues --- 0.02947 0.03154 0.04290 0.04602 0.04876 Eigenvalues --- 0.05128 0.05250 0.05265 0.05277 0.05362 Eigenvalues --- 0.05500 0.05897 0.06676 0.06762 0.07086 Eigenvalues --- 0.07172 0.07284 0.07593 0.07715 0.08244 Eigenvalues --- 0.09618 0.09864 0.12034 0.13468 0.15655 Eigenvalues --- 0.15974 0.15992 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16156 0.18869 Eigenvalues --- 0.21787 0.22226 0.23032 0.24193 0.24997 Eigenvalues --- 0.25000 0.25242 0.26758 0.27531 0.27585 Eigenvalues --- 0.27847 0.28543 0.29268 0.30178 0.30189 Eigenvalues --- 0.30819 0.31875 0.31961 0.31969 0.31988 Eigenvalues --- 0.32018 0.32097 0.32144 0.32149 0.32153 Eigenvalues --- 0.32161 0.32180 0.32196 0.32215 0.32251 Eigenvalues --- 0.32273 0.32329 0.32340 0.32750 0.33904 Eigenvalues --- 0.34239 0.48430 0.53356 0.54072 0.59262 Eigenvalues --- 1.01540 RFO step: Lambda=-6.23982753D-03 EMin= 2.29971565D-03 Quartic linear search produced a step of 0.19570. Iteration 1 RMS(Cart)= 0.07443446 RMS(Int)= 0.00174660 Iteration 2 RMS(Cart)= 0.00288251 RMS(Int)= 0.00021682 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00021677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88542 -0.00029 0.00070 0.00161 0.00198 2.88740 R2 2.92120 -0.00032 -0.00016 0.00173 0.00152 2.92272 R3 2.08295 -0.00139 -0.00514 -0.00292 -0.00806 2.07489 R4 2.07771 -0.00176 -0.00603 -0.00386 -0.00989 2.06782 R5 2.88699 0.00052 0.00064 -0.00032 0.00033 2.88732 R6 2.07695 -0.00126 -0.00585 -0.00210 -0.00795 2.06900 R7 2.07831 -0.00201 -0.00637 -0.00466 -0.01103 2.06728 R8 2.86440 -0.00033 -0.00012 -0.00463 -0.00462 2.85978 R9 2.08301 -0.00159 -0.00510 -0.00364 -0.00873 2.07428 R10 2.08542 -0.00084 -0.00456 -0.00112 -0.00568 2.07974 R11 2.59246 -0.00866 0.00625 -0.02274 -0.01633 2.57613 R12 2.85699 -0.00046 -0.00130 -0.00118 -0.00248 2.85451 R13 2.93927 -0.00086 0.00269 -0.00330 -0.00051 2.93876 R14 2.71159 0.01364 0.03005 0.01593 0.04598 2.75757 R15 2.92522 0.00028 0.00009 0.00115 0.00124 2.92647 R16 2.92425 0.00056 -0.00127 0.00290 0.00163 2.92588 R17 2.07484 -0.00153 -0.00558 -0.00318 -0.00876 2.06608 R18 2.07580 -0.00168 -0.00545 -0.00376 -0.00921 2.06660 R19 2.07781 -0.00142 -0.00528 -0.00292 -0.00820 2.06961 R20 2.07676 -0.00169 -0.00567 -0.00375 -0.00942 2.06734 R21 2.07646 -0.00118 -0.00567 -0.00188 -0.00755 2.06891 R22 2.07502 -0.00238 -0.00529 -0.00633 -0.01163 2.06339 R23 2.57765 -0.00686 0.00695 -0.01758 -0.01063 2.56702 R24 2.06106 -0.00119 -0.00270 -0.00294 -0.00564 2.05542 R25 2.74039 0.01586 0.03294 0.02044 0.05338 2.79378 R26 2.05010 0.00037 -0.00408 0.00300 -0.00107 2.04903 R27 2.89374 -0.00360 0.00347 -0.01536 -0.01189 2.88185 R28 2.32669 -0.00494 0.00751 -0.00944 -0.00194 2.32476 R29 2.07899 -0.00151 -0.00523 -0.00328 -0.00851 2.07048 R30 2.07876 -0.00153 -0.00530 -0.00330 -0.00860 2.07017 R31 2.06943 -0.00215 -0.00705 -0.00480 -0.01185 2.05758 R32 2.07887 -0.00192 -0.00499 -0.00483 -0.00982 2.06905 R33 2.07263 -0.00153 -0.00577 -0.00306 -0.00883 2.06379 R34 2.07906 -0.00079 -0.00506 -0.00071 -0.00578 2.07328 A1 1.95578 -0.00042 0.00191 0.01282 0.01459 1.97037 A2 1.88331 0.00035 -0.00016 0.00679 0.00670 1.89001 A3 1.94326 0.00115 0.00453 0.00262 0.00735 1.95061 A4 1.91313 -0.00048 -0.00183 -0.01079 -0.01276 1.90037 A5 1.91076 -0.00072 -0.00479 -0.01379 -0.01859 1.89217 A6 1.85453 0.00015 0.00032 0.00181 0.00183 1.85636 A7 1.88152 0.00099 0.00306 0.01435 0.01719 1.89871 A8 1.92791 -0.00049 -0.00177 -0.00463 -0.00631 1.92159 A9 1.94220 0.00001 0.00120 -0.00009 0.00107 1.94327 A10 1.92383 -0.00068 -0.00211 -0.00990 -0.01198 1.91185 A11 1.92419 -0.00000 0.00002 0.00283 0.00283 1.92702 A12 1.86473 0.00013 -0.00048 -0.00303 -0.00354 1.86119 A13 1.98761 -0.00074 0.00021 -0.00131 -0.00127 1.98634 A14 1.92096 0.00153 0.00708 0.01410 0.02103 1.94199 A15 1.91384 0.00061 -0.00011 0.00599 0.00612 1.91996 A16 1.89277 -0.00048 -0.00303 -0.00681 -0.00982 1.88295 A17 1.88962 0.00023 -0.00013 0.00422 0.00406 1.89368 A18 1.85402 -0.00123 -0.00443 -0.01769 -0.02221 1.83180 A19 2.15257 -0.00145 -0.00139 -0.00451 -0.00633 2.14624 A20 1.94143 0.00885 0.00522 0.03926 0.04386 1.98528 A21 2.18816 -0.00737 -0.00374 -0.03225 -0.03657 2.15159 A22 2.09646 0.00534 0.00203 0.03049 0.03263 2.12909 A23 2.19488 -0.01033 0.00274 -0.05236 -0.04967 2.14521 A24 1.99184 0.00500 -0.00477 0.02185 0.01703 2.00886 A25 1.96467 -0.00295 -0.00216 -0.02292 -0.02513 1.93953 A26 1.90611 0.00139 0.00096 0.01195 0.01304 1.91915 A27 1.85613 0.00097 0.00422 0.00469 0.00852 1.86464 A28 1.91198 0.00074 0.00167 0.00464 0.00640 1.91837 A29 1.92992 0.00066 -0.00422 -0.00420 -0.00837 1.92155 A30 1.89311 -0.00076 -0.00034 0.00693 0.00644 1.89955 A31 1.95410 -0.00030 0.00042 -0.00301 -0.00261 1.95149 A32 1.95344 -0.00121 -0.00241 -0.00720 -0.00964 1.94380 A33 1.93804 -0.00113 -0.00170 -0.00741 -0.00914 1.92891 A34 1.86690 0.00080 0.00094 0.00525 0.00617 1.87308 A35 1.88174 0.00067 0.00057 0.00348 0.00404 1.88577 A36 1.86512 0.00137 0.00247 0.01025 0.01268 1.87780 A37 1.94200 -0.00009 0.00079 -0.00217 -0.00140 1.94060 A38 1.91852 -0.00121 -0.00409 -0.00739 -0.01152 1.90700 A39 1.98354 -0.00105 -0.00173 -0.00553 -0.00728 1.97626 A40 1.88103 0.00042 0.00075 -0.00005 0.00065 1.88168 A41 1.87871 0.00067 0.00062 0.00492 0.00553 1.88425 A42 1.85530 0.00143 0.00403 0.01121 0.01520 1.87050 A43 2.32959 -0.00725 0.00567 -0.04021 -0.03456 2.29503 A44 2.01501 0.00247 0.00133 0.01064 0.01194 2.02695 A45 1.93732 0.00480 -0.00699 0.03027 0.02324 1.96057 A46 2.12718 -0.00586 -0.00165 -0.03017 -0.03182 2.09536 A47 2.12522 0.00307 -0.00324 0.01757 0.01433 2.13955 A48 2.02997 0.00280 0.00485 0.01278 0.01763 2.04760 A49 2.03000 0.00009 -0.00002 0.00044 0.00042 2.03042 A50 2.16892 -0.00553 0.00027 -0.02581 -0.02554 2.14338 A51 2.08426 0.00544 -0.00025 0.02538 0.02512 2.10938 A52 1.93630 -0.00031 0.00133 -0.00500 -0.00371 1.93260 A53 1.93792 -0.00020 0.00117 -0.00386 -0.00273 1.93519 A54 1.92151 -0.00231 -0.00300 -0.01124 -0.01423 1.90729 A55 1.88210 -0.00091 -0.00481 -0.01292 -0.01780 1.86431 A56 1.89196 0.00192 0.00255 0.01662 0.01918 1.91114 A57 1.89262 0.00196 0.00279 0.01744 0.02025 1.91286 A58 1.91340 -0.00057 -0.00528 0.00846 0.00311 1.91651 A59 1.96969 -0.00097 0.00071 -0.00839 -0.00795 1.96174 A60 1.95455 0.00110 0.00297 -0.00303 -0.00026 1.95429 A61 1.84684 0.00342 0.01026 0.03969 0.04983 1.89667 A62 1.86078 -0.00013 0.00012 0.00063 0.00075 1.86153 A63 1.91234 -0.00266 -0.00848 -0.03418 -0.04303 1.86930 D1 -1.11302 0.00058 0.00175 0.02061 0.02258 -1.09044 D2 0.98994 0.00008 0.00005 0.01471 0.01483 1.00477 D3 3.05817 -0.00007 -0.00093 0.00789 0.00705 3.06522 D4 0.99476 -0.00004 0.00055 0.01962 0.02028 1.01504 D5 3.09772 -0.00055 -0.00115 0.01372 0.01253 3.11025 D6 -1.11723 -0.00069 -0.00213 0.00690 0.00475 -1.11248 D7 3.02347 0.00098 0.00329 0.02729 0.03069 3.05416 D8 -1.15675 0.00048 0.00159 0.02140 0.02294 -1.13381 D9 0.91149 0.00033 0.00061 0.01457 0.01515 0.92664 D10 0.75704 -0.00060 -0.00094 -0.00669 -0.00768 0.74935 D11 -1.37063 -0.00056 -0.00230 -0.00570 -0.00803 -1.37867 D12 2.87297 -0.00089 -0.00460 -0.02240 -0.02715 2.84582 D13 -1.33339 -0.00044 -0.00074 -0.01622 -0.01682 -1.35021 D14 2.82212 -0.00040 -0.00211 -0.01523 -0.01717 2.80496 D15 0.78255 -0.00073 -0.00440 -0.03193 -0.03629 0.74626 D16 2.92198 0.00006 0.00278 -0.00438 -0.00170 2.92028 D17 0.79432 0.00011 0.00142 -0.00339 -0.00205 0.79226 D18 -1.24526 -0.00023 -0.00088 -0.02009 -0.02117 -1.26644 D19 0.83446 -0.00067 -0.00390 -0.02695 -0.03094 0.80352 D20 2.96400 -0.00068 -0.00246 -0.02616 -0.02878 2.93522 D21 -1.28570 -0.00092 -0.00379 -0.03592 -0.03986 -1.32556 D22 -1.27106 -0.00028 -0.00241 -0.02433 -0.02666 -1.29772 D23 0.85848 -0.00029 -0.00097 -0.02354 -0.02450 0.83398 D24 2.89197 -0.00053 -0.00230 -0.03330 -0.03558 2.85638 D25 2.95767 -0.00003 -0.00053 -0.01630 -0.01678 2.94089 D26 -1.19598 -0.00004 0.00091 -0.01551 -0.01462 -1.21059 D27 0.83751 -0.00028 -0.00042 -0.02527 -0.02570 0.81181 D28 -0.22971 0.00007 0.00241 0.00125 0.00391 -0.22580 D29 2.95820 -0.00056 0.00061 -0.05429 -0.05471 2.90349 D30 -2.37473 -0.00104 -0.00462 -0.01098 -0.01503 -2.38976 D31 0.81318 -0.00167 -0.00642 -0.06652 -0.07365 0.73952 D32 1.90384 0.00054 0.00230 0.01114 0.01391 1.91775 D33 -1.19143 -0.00009 0.00051 -0.04441 -0.04472 -1.23615 D34 -0.14636 0.00075 0.00076 0.02337 0.02437 -0.12199 D35 2.98870 0.00066 0.00077 0.02122 0.02234 3.01103 D36 2.94228 0.00193 0.00311 0.08891 0.09080 3.03308 D37 -0.20585 0.00184 0.00313 0.08676 0.08877 -0.11708 D38 0.45167 -0.00041 -0.00322 0.03464 0.03138 0.48305 D39 2.50537 0.00288 0.00661 0.08470 0.09122 2.59659 D40 -1.61001 -0.00055 -0.00182 0.03026 0.02858 -1.58143 D41 -2.64246 -0.00126 -0.00516 -0.02322 -0.02843 -2.67090 D42 -0.58876 0.00204 0.00467 0.02684 0.03141 -0.55736 D43 1.57904 -0.00140 -0.00377 -0.02761 -0.03123 1.54781 D44 -0.11985 -0.00058 -0.00130 -0.01886 -0.02039 -0.14023 D45 2.00450 -0.00026 -0.00034 -0.01578 -0.01626 1.98824 D46 -2.19312 -0.00032 -0.00232 -0.00689 -0.00949 -2.20261 D47 3.02756 -0.00044 -0.00134 -0.01667 -0.01826 3.00930 D48 -1.13128 -0.00012 -0.00037 -0.01360 -0.01413 -1.14541 D49 0.95429 -0.00018 -0.00236 -0.00471 -0.00736 0.94693 D50 -0.19283 -0.00041 -0.00568 -0.01649 -0.02224 -0.21507 D51 3.00864 -0.00091 -0.00580 -0.03450 -0.04036 2.96828 D52 2.94256 -0.00049 -0.00564 -0.01848 -0.02407 2.91849 D53 -0.13915 -0.00099 -0.00577 -0.03649 -0.04219 -0.18134 D54 1.17086 -0.00164 -0.00346 -0.06431 -0.06772 1.10313 D55 -3.01624 -0.00167 -0.00365 -0.06471 -0.06832 -3.08456 D56 -0.93349 -0.00150 -0.00330 -0.06155 -0.06479 -0.99828 D57 -0.98829 0.00063 -0.00249 -0.04665 -0.04914 -1.03742 D58 1.10780 0.00061 -0.00268 -0.04704 -0.04973 1.05807 D59 -3.09264 0.00077 -0.00233 -0.04388 -0.04620 -3.13884 D60 -3.09634 -0.00016 0.00186 -0.04856 -0.04675 3.14010 D61 -1.00025 -0.00018 0.00166 -0.04895 -0.04734 -1.04759 D62 1.08250 -0.00002 0.00202 -0.04579 -0.04382 1.03868 D63 -1.21021 0.00169 0.00317 0.03642 0.03973 -1.17048 D64 0.87214 0.00136 0.00194 0.03018 0.03227 0.90441 D65 2.94888 0.00164 0.00303 0.03564 0.03882 2.98770 D66 0.92783 -0.00090 0.00078 0.00899 0.00967 0.93750 D67 3.01018 -0.00123 -0.00045 0.00275 0.00220 3.01238 D68 -1.19626 -0.00095 0.00064 0.00820 0.00875 -1.18751 D69 3.02473 -0.00007 0.00003 0.01650 0.01647 3.04120 D70 -1.17610 -0.00040 -0.00120 0.01025 0.00900 -1.16710 D71 0.90064 -0.00011 -0.00011 0.01571 0.01555 0.91620 D72 -3.12744 0.00040 0.00033 0.01268 0.01300 -3.11444 D73 -0.03078 0.00053 -0.00042 0.01796 0.01754 -0.01324 D74 -0.04376 0.00085 0.00066 0.02971 0.03038 -0.01338 D75 3.05290 0.00098 -0.00009 0.03500 0.03492 3.08782 D76 3.11327 0.00005 -0.00108 0.00085 -0.00019 3.11307 D77 -0.02905 0.00011 -0.00019 0.00466 0.00442 -0.02463 D78 0.01429 -0.00010 -0.00020 -0.00435 -0.00450 0.00979 D79 -3.12803 -0.00004 0.00069 -0.00055 0.00011 -3.12791 D80 -1.06762 0.00077 0.00267 0.01464 0.01731 -1.05031 D81 1.02511 -0.00072 -0.00173 -0.00750 -0.00917 1.01595 D82 3.12127 0.00008 0.00057 0.00443 0.00503 3.12630 D83 2.07466 0.00072 0.00182 0.01105 0.01281 2.08747 D84 -2.11579 -0.00077 -0.00257 -0.01110 -0.01366 -2.12946 D85 -0.01963 0.00003 -0.00028 0.00084 0.00053 -0.01910 Item Value Threshold Converged? Maximum Force 0.015855 0.000450 NO RMS Force 0.002639 0.000300 NO Maximum Displacement 0.463538 0.001800 NO RMS Displacement 0.074631 0.001200 NO Predicted change in Energy=-3.458765D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051411 -0.028776 -0.003998 2 6 0 -0.020803 -0.096162 1.522155 3 6 0 1.434911 -0.084918 1.986123 4 6 0 2.286305 0.962124 1.301293 5 6 0 1.879351 1.638263 0.189708 6 6 0 0.566954 1.274764 -0.561226 7 6 0 -0.449753 2.436490 -0.439076 8 1 0 -0.695587 2.653207 0.603974 9 1 0 -0.057289 3.357482 -0.879186 10 1 0 -1.379511 2.189545 -0.962537 11 6 0 0.863360 1.025418 -2.060301 12 1 0 1.653868 0.280101 -2.188414 13 1 0 -0.039233 0.643567 -2.548307 14 1 0 1.162096 1.928583 -2.596300 15 6 0 2.627814 2.755314 -0.377200 16 6 0 3.661274 3.487676 0.113590 17 6 0 4.217147 4.606453 -0.676992 18 6 0 5.349827 5.395581 -0.028945 19 1 0 5.017939 5.848977 0.911656 20 1 0 6.192605 4.739744 0.215375 21 1 0 5.680665 6.176350 -0.711943 22 8 0 3.800598 4.903648 -1.795729 23 1 0 4.086930 3.312319 1.095308 24 1 0 2.298799 3.106653 -1.352579 25 6 0 3.618146 1.198204 1.973747 26 1 0 3.936430 0.289874 2.495694 27 1 0 4.397422 1.485120 1.264439 28 1 0 3.561578 1.991661 2.729345 29 1 0 1.506333 0.078206 3.069244 30 1 0 1.891677 -1.071786 1.816818 31 1 0 -0.547365 0.764438 1.947406 32 1 0 -0.532054 -0.989990 1.891527 33 1 0 0.510867 -0.885580 -0.398080 34 1 0 -1.069524 -0.122573 -0.393889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527947 0.000000 3 C 2.484530 1.527905 0.000000 4 C 2.854923 2.547842 1.513328 0.000000 5 C 2.558198 2.897280 2.528634 1.363231 0.000000 6 C 1.546639 2.562299 3.015141 2.553996 1.555127 7 C 2.534858 3.231835 3.973795 3.562114 2.541114 8 H 2.824469 2.976142 3.734526 3.498242 2.798577 9 H 3.497532 4.206594 4.720887 3.998083 2.801575 10 H 2.757461 3.639264 4.667842 4.479922 3.500252 11 C 2.485259 3.856641 4.234745 3.650904 2.543689 12 H 2.788378 4.088328 4.196182 3.611536 2.747892 13 H 2.631672 4.137173 4.823365 4.508773 3.488138 14 H 3.467547 4.739253 5.012706 4.170027 2.891467 15 C 3.881839 4.330547 3.882684 2.479818 1.459241 16 C 5.115007 5.327819 4.607224 3.111205 2.569315 17 C 6.337101 6.701571 6.069760 4.574155 3.876417 18 C 7.654909 7.836378 7.030145 5.550697 5.119517 19 H 7.815670 7.817053 7.014534 5.612038 5.301138 20 H 7.859684 7.981235 7.003469 5.541553 5.312627 21 H 8.477114 8.765976 8.031779 6.539339 5.988088 22 O 6.509767 7.114040 6.692136 5.236434 4.277370 23 H 5.431138 5.354757 4.400907 2.967844 2.914787 24 H 4.144040 4.889037 4.698869 3.412067 2.170428 25 C 4.345412 3.888608 2.532405 1.510539 2.529794 26 H 4.717295 4.093470 2.580258 2.145093 3.371543 27 H 4.867538 4.699743 3.429625 2.175247 2.742113 28 H 4.960546 4.318538 3.063866 2.173844 3.066682 29 H 3.447148 2.180833 1.097662 2.124927 3.296156 30 H 2.859865 2.167083 1.100549 2.135015 3.161013 31 H 2.164056 1.094869 2.156924 2.913113 3.121221 32 H 2.178983 1.093956 2.167269 3.478832 3.952059 33 H 1.097985 2.143166 2.679430 3.074746 2.930534 34 H 1.094243 2.184431 3.455151 3.913030 3.483818 6 7 8 9 10 6 C 0.000000 7 C 1.548619 0.000000 8 H 2.202681 1.093322 0.000000 9 H 2.197383 1.093595 1.761588 0.000000 10 H 2.187830 1.095191 1.771071 1.766153 0.000000 11 C 1.548308 2.518682 3.489753 2.771489 2.755132 12 H 2.195103 3.483593 4.353045 3.756649 3.788158 13 H 2.171258 2.798563 3.795566 3.186161 2.588640 14 H 2.218828 2.740372 3.770652 2.545021 3.032664 15 C 2.544216 3.094656 3.466716 2.797208 4.089177 16 C 3.863571 4.279133 4.463077 3.851009 5.315328 17 C 4.943426 5.152212 5.439760 4.457758 6.102914 18 C 6.335640 6.523768 6.668450 5.840690 7.512274 19 H 6.550121 6.585226 6.553777 5.930650 7.604697 20 H 6.652605 7.060751 7.207762 6.493835 8.076382 21 H 7.085076 7.186308 7.402753 6.395162 8.111935 22 O 5.014903 5.098319 5.571242 4.256051 5.907122 23 H 4.391580 4.868563 4.852660 4.590776 5.947885 24 H 2.642224 2.972902 3.605560 2.416230 3.810930 25 C 3.967585 4.889056 4.754115 5.129379 5.880570 26 H 4.654905 5.697319 5.533492 6.062164 6.620222 27 H 4.248505 5.225148 5.266819 5.286333 6.231260 28 H 4.506615 5.131037 4.803988 5.289912 6.171184 29 H 3.936305 4.657906 4.190064 5.365507 5.388980 30 H 3.593923 4.783237 4.694731 5.539433 5.390896 31 H 2.792020 2.915576 2.322547 3.866998 3.345320 32 H 3.514673 4.144786 3.867482 5.177139 4.355836 33 H 2.167222 3.458413 3.870744 4.307881 3.653564 34 H 2.158381 2.633431 2.973300 3.656626 2.401112 11 12 13 14 15 11 C 0.000000 12 H 1.093989 0.000000 13 H 1.094822 1.768678 0.000000 14 H 1.091900 1.767966 1.759762 0.000000 15 C 2.989760 3.218034 4.035631 2.784998 0.000000 16 C 4.314724 4.429158 5.372933 4.002520 1.358408 17 C 5.097572 5.250916 6.109259 4.493113 2.458164 18 C 6.584308 6.670199 7.613855 6.012360 3.808103 19 H 7.025651 7.206927 8.040064 6.522482 4.116382 20 H 6.883006 6.801967 7.953138 6.412032 4.122723 21 H 7.180292 7.291146 8.167077 6.481650 4.597330 22 O 4.872169 5.112713 5.784372 4.056305 2.828955 23 H 5.057588 5.088907 6.117466 4.908905 2.146522 24 H 2.625432 3.017276 3.600410 2.055914 1.087683 25 C 4.887970 4.693069 5.842347 5.239367 2.988696 26 H 5.544536 5.210667 6.432180 6.025836 4.005545 27 H 4.873891 4.571800 5.910089 5.056609 2.727615 28 H 5.581641 5.545552 6.529687 5.841574 3.332522 29 H 5.255745 5.263601 5.853656 5.969990 4.505841 30 H 4.526340 4.233915 5.071998 5.386104 4.472394 31 H 4.256756 4.710097 4.525952 4.992270 4.410118 32 H 4.650376 4.799719 4.756417 5.615052 5.399925 33 H 2.557175 2.422924 2.695250 3.629846 4.211652 34 H 2.798366 3.286234 2.507984 3.746730 4.685383 16 17 18 19 20 16 C 0.000000 17 C 1.478403 0.000000 18 C 2.551789 1.525009 0.000000 19 H 2.837814 2.170009 1.095650 0.000000 20 H 2.825892 2.171755 1.095486 1.759274 0.000000 21 H 3.462428 2.146552 1.088825 1.783943 1.784891 22 O 2.381152 1.230208 2.400757 3.115366 3.129393 23 H 1.084299 2.198360 2.683064 2.708346 2.691782 24 H 2.037442 2.527029 4.037322 4.476698 4.504130 25 C 2.950208 4.359057 4.962607 4.971634 4.718285 26 H 3.997008 5.364475 5.868538 5.880686 5.485575 27 H 2.424170 3.680268 4.227484 4.421848 3.862097 28 H 3.014992 4.343966 4.732089 4.505981 4.560078 29 H 5.000415 6.472079 7.255735 7.091428 7.199698 30 H 5.178915 6.623390 7.562571 7.647862 7.405166 31 H 5.337748 6.659513 7.754374 7.609068 8.014374 32 H 6.387062 7.776398 8.891583 8.861943 8.992240 33 H 5.414079 6.631495 7.937555 8.208738 8.018900 34 H 5.972595 7.098783 8.472973 8.626764 8.760813 21 22 23 24 25 21 H 0.000000 22 O 2.515753 0.000000 23 H 3.742836 3.312463 0.000000 24 H 4.611992 2.383479 3.038398 0.000000 25 C 6.020702 5.288909 2.336856 4.055527 0.000000 26 H 6.926896 6.302514 3.334502 5.042349 1.094896 27 H 5.249803 4.626787 1.861093 3.725905 1.092113 28 H 5.817612 5.386381 2.165689 4.415872 1.097133 29 H 8.301191 7.226099 4.584254 5.417750 2.629498 30 H 8.560756 7.238804 4.955814 5.260245 2.856253 31 H 8.668868 7.074524 5.356721 4.947375 4.188118 32 H 9.835261 8.191624 6.362299 5.943100 4.692453 33 H 8.757635 6.803743 5.713213 4.477242 4.429776 34 H 9.238107 7.137656 6.372222 4.763674 5.415201 26 27 28 29 30 26 H 0.000000 27 H 1.776828 0.000000 28 H 1.758177 1.761014 0.000000 29 H 2.505820 3.687156 2.828581 0.000000 30 H 2.548727 3.622382 3.606381 1.743429 0.000000 31 H 4.542053 5.043486 4.359004 2.438670 3.055765 32 H 4.687261 5.551500 5.133226 2.585166 2.426261 33 H 4.635742 4.846597 5.231266 3.733923 2.616693 34 H 5.794772 5.934832 5.972577 4.320723 3.815356 31 32 33 34 31 H 0.000000 32 H 1.755385 0.000000 33 H 3.056750 2.518112 0.000000 34 H 2.557558 2.502881 1.754945 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 2.968236 -0.588196 -0.239624 2 6 0 3.264112 0.696673 0.532511 3 6 0 2.358269 1.807918 0.004233 4 6 0 0.912679 1.391433 -0.159999 5 6 0 0.505218 0.091379 -0.112744 6 6 0 1.517449 -1.087211 -0.043942 7 6 0 1.387805 -1.815132 1.316773 8 1 0 1.580589 -1.142832 2.157131 9 1 0 0.384515 -2.228150 1.453794 10 1 0 2.098812 -2.645971 1.376933 11 6 0 1.234010 -2.099001 -1.181131 12 1 0 1.215462 -1.603087 -2.156087 13 1 0 2.029937 -2.850446 -1.202700 14 1 0 0.289742 -2.633044 -1.057025 15 6 0 -0.900741 -0.299340 -0.112151 16 6 0 -2.036153 0.425189 0.064395 17 6 0 -3.353082 -0.246466 0.048478 18 6 0 -4.568421 0.641592 0.293335 19 1 0 -4.505863 1.122249 1.275936 20 1 0 -4.621040 1.444882 -0.449662 21 1 0 -5.472124 0.036460 0.241598 22 8 0 -3.482968 -1.454321 -0.145498 23 1 0 -2.024032 1.492224 0.256735 24 1 0 -1.103252 -1.360240 -0.240742 25 6 0 -0.034828 2.550088 -0.363657 26 1 0 0.495621 3.385101 -0.832884 27 1 0 -0.889840 2.283582 -0.988668 28 1 0 -0.434394 2.925549 0.586647 29 1 0 2.383195 2.687574 0.660317 30 1 0 2.730613 2.167389 -0.967028 31 1 0 3.074428 0.546123 1.600263 32 1 0 4.315361 0.984434 0.438651 33 1 0 3.136641 -0.395117 -1.307299 34 1 0 3.652057 -1.395667 0.039207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1228409 0.4045823 0.3246387 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 908.1998620788 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= 1.22D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513767/Gau-21255.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999922 0.005457 -0.001354 -0.011148 Ang= 1.43 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) = -582.632583787 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 0.001799679 0.000370595 0.001301088 2 6 0.001626519 0.001846967 -0.001286592 3 6 0.001474663 0.000324542 -0.001844987 4 6 0.000395879 0.002842896 -0.000159941 5 6 -0.003064850 -0.001225701 0.001144515 6 6 0.003487143 0.001662124 0.000957909 7 6 0.001680945 -0.001060656 -0.000145507 8 1 -0.000399205 -0.000214761 0.001459300 9 1 0.000814359 0.001130306 -0.000308050 10 1 -0.000873328 -0.000408515 -0.000920726 11 6 -0.001336272 -0.000181498 0.000998196 12 1 0.000930935 -0.000968937 0.000146373 13 1 -0.001140259 -0.000375010 -0.001059878 14 1 0.000212241 0.001297553 -0.000446794 15 6 0.003483315 0.003049465 -0.000999994 16 6 -0.003496394 -0.000901903 0.001253254 17 6 -0.000682937 0.004017677 -0.006353332 18 6 -0.002354989 -0.001428458 -0.001654933 19 1 -0.000873375 0.000449019 0.001015217 20 1 0.000847301 -0.001159363 -0.000012860 21 1 0.000933438 0.001530276 -0.000832409 22 8 0.002753377 -0.001687783 0.006335735 23 1 -0.000791753 0.005538597 -0.003627843 24 1 -0.000340871 -0.000602034 -0.000582078 25 6 -0.001255475 -0.006015660 0.000109968 26 1 0.000423045 -0.001011916 0.000964998 27 1 0.000454940 -0.004483369 0.001043345 28 1 -0.000814918 0.001077245 0.001466624 29 1 -0.000921715 -0.000045794 0.001501246 30 1 0.000411717 -0.001585824 -0.000138430 31 1 -0.001127685 0.001292529 0.000795636 32 1 -0.000546532 -0.001608156 -0.000048457 33 1 0.000486119 -0.000959214 -0.000496493 34 1 -0.002195056 -0.000505236 0.000425898 ------------------------------------------------------------------- Cartesian Forces: Max 0.006353332 RMS 0.001895291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023162354 RMS 0.003689653 Search for a local minimum. Step number 3 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.29D-03 DEPred=-3.46D-03 R= 3.73D-01 Trust test= 3.73D-01 RLast= 3.52D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00375 0.00476 0.00571 Eigenvalues --- 0.00662 0.00978 0.01321 0.01349 0.01709 Eigenvalues --- 0.02334 0.02604 0.02718 0.02769 0.02856 Eigenvalues --- 0.02927 0.03231 0.04198 0.04733 0.04867 Eigenvalues --- 0.05077 0.05180 0.05203 0.05330 0.05445 Eigenvalues --- 0.05583 0.05781 0.06619 0.06810 0.07135 Eigenvalues --- 0.07189 0.07232 0.07740 0.07894 0.08336 Eigenvalues --- 0.09612 0.09891 0.12083 0.13379 0.14221 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16123 0.16354 0.18800 Eigenvalues --- 0.19946 0.22696 0.22998 0.24162 0.25000 Eigenvalues --- 0.25126 0.26723 0.27505 0.27579 0.27844 Eigenvalues --- 0.28569 0.29207 0.29614 0.30202 0.30802 Eigenvalues --- 0.31737 0.31910 0.31961 0.31984 0.32006 Eigenvalues --- 0.32034 0.32103 0.32144 0.32149 0.32157 Eigenvalues --- 0.32170 0.32190 0.32206 0.32245 0.32263 Eigenvalues --- 0.32272 0.32308 0.32403 0.33860 0.33950 Eigenvalues --- 0.39738 0.46364 0.53433 0.56859 0.62887 Eigenvalues --- 1.02370 RFO step: Lambda=-4.62478027D-03 EMin= 2.28174045D-03 Quartic linear search produced a step of -0.37931. Iteration 1 RMS(Cart)= 0.11841930 RMS(Int)= 0.00321827 Iteration 2 RMS(Cart)= 0.00598701 RMS(Int)= 0.00007115 Iteration 3 RMS(Cart)= 0.00001670 RMS(Int)= 0.00007086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88740 -0.00251 -0.00075 -0.00504 -0.00575 2.88165 R2 2.92272 -0.00052 -0.00058 -0.00059 -0.00115 2.92157 R3 2.07489 0.00118 0.00306 -0.00595 -0.00290 2.07199 R4 2.06782 0.00193 0.00375 -0.00632 -0.00257 2.06525 R5 2.88732 -0.00283 -0.00013 -0.00485 -0.00495 2.88237 R6 2.06900 0.00187 0.00302 -0.00458 -0.00156 2.06744 R7 2.06728 0.00155 0.00419 -0.00819 -0.00401 2.06327 R8 2.85978 0.00018 0.00175 -0.00287 -0.00113 2.85865 R9 2.07428 0.00141 0.00331 -0.00613 -0.00282 2.07146 R10 2.07974 0.00161 0.00216 -0.00275 -0.00059 2.07914 R11 2.57613 0.00947 0.00619 -0.00322 0.00293 2.57907 R12 2.85451 -0.00109 0.00094 -0.00474 -0.00380 2.85071 R13 2.93876 -0.00114 0.00019 -0.00306 -0.00290 2.93586 R14 2.75757 0.00859 -0.01744 0.05837 0.04093 2.79850 R15 2.92647 -0.00121 -0.00047 -0.00154 -0.00201 2.92446 R16 2.92588 0.00013 -0.00062 0.00177 0.00115 2.92703 R17 2.06608 0.00144 0.00332 -0.00619 -0.00287 2.06321 R18 2.06660 0.00137 0.00349 -0.00674 -0.00325 2.06334 R19 2.06961 0.00127 0.00311 -0.00594 -0.00283 2.06679 R20 2.06734 0.00132 0.00357 -0.00706 -0.00349 2.06385 R21 2.06891 0.00154 0.00286 -0.00482 -0.00195 2.06696 R22 2.06339 0.00135 0.00441 -0.00910 -0.00469 2.05870 R23 2.56702 -0.00076 0.00403 -0.01007 -0.00604 2.56098 R24 2.05542 0.00043 0.00214 -0.00491 -0.00277 2.05265 R25 2.79378 0.00234 -0.02025 0.05859 0.03835 2.83212 R26 2.04903 -0.00449 0.00041 -0.00978 -0.00938 2.03965 R27 2.88185 -0.00202 0.00451 -0.01534 -0.01083 2.87102 R28 2.32476 -0.00710 0.00073 -0.00516 -0.00443 2.32033 R29 2.07048 0.00132 0.00323 -0.00613 -0.00290 2.06758 R30 2.07017 0.00134 0.00326 -0.00618 -0.00292 2.06725 R31 2.05758 0.00190 0.00450 -0.00839 -0.00390 2.05368 R32 2.06905 0.00142 0.00372 -0.00717 -0.00345 2.06560 R33 2.06379 -0.00153 0.00335 -0.01208 -0.00873 2.05506 R34 2.07328 0.00183 0.00219 -0.00248 -0.00029 2.07299 A1 1.97037 0.00047 -0.00553 0.00912 0.00364 1.97401 A2 1.89001 0.00058 -0.00254 0.00950 0.00692 1.89693 A3 1.95061 -0.00159 -0.00279 0.00036 -0.00249 1.94813 A4 1.90037 -0.00018 0.00484 -0.00887 -0.00402 1.89635 A5 1.89217 0.00060 0.00705 -0.01395 -0.00691 1.88526 A6 1.85636 0.00012 -0.00069 0.00337 0.00275 1.85911 A7 1.89871 -0.00089 -0.00652 0.00809 0.00167 1.90038 A8 1.92159 0.00089 0.00239 0.00063 0.00298 1.92457 A9 1.94327 -0.00063 -0.00041 -0.00440 -0.00479 1.93848 A10 1.91185 0.00049 0.00454 -0.00496 -0.00045 1.91140 A11 1.92702 0.00027 -0.00107 0.00125 0.00018 1.92720 A12 1.86119 -0.00007 0.00134 -0.00093 0.00043 1.86162 A13 1.98634 0.00248 0.00048 0.00506 0.00558 1.99193 A14 1.94199 -0.00088 -0.00798 0.01563 0.00764 1.94963 A15 1.91996 -0.00143 -0.00232 0.00121 -0.00115 1.91881 A16 1.88295 -0.00057 0.00372 -0.00784 -0.00416 1.87879 A17 1.89368 -0.00019 -0.00154 0.00505 0.00349 1.89717 A18 1.83180 0.00045 0.00843 -0.02154 -0.01308 1.81872 A19 2.14624 -0.00169 0.00240 -0.01188 -0.00932 2.13692 A20 1.98528 -0.01499 -0.01663 0.00520 -0.01126 1.97402 A21 2.15159 0.01670 0.01387 0.00660 0.02065 2.17224 A22 2.12909 -0.00374 -0.01238 0.01956 0.00713 2.13621 A23 2.14521 0.02316 0.01884 0.01183 0.03065 2.17586 A24 2.00886 -0.01943 -0.00646 -0.03149 -0.03796 1.97091 A25 1.93953 0.00258 0.00953 -0.01219 -0.00264 1.93689 A26 1.91915 -0.00111 -0.00495 0.00761 0.00266 1.92181 A27 1.86464 -0.00056 -0.00323 0.00782 0.00468 1.86932 A28 1.91837 -0.00125 -0.00243 -0.00192 -0.00439 1.91398 A29 1.92155 -0.00037 0.00317 -0.00412 -0.00094 1.92061 A30 1.89955 0.00072 -0.00244 0.00335 0.00094 1.90049 A31 1.95149 -0.00039 0.00099 -0.00416 -0.00317 1.94832 A32 1.94380 -0.00016 0.00366 -0.00989 -0.00624 1.93757 A33 1.92891 -0.00026 0.00347 -0.00998 -0.00652 1.92239 A34 1.87308 0.00031 -0.00234 0.00727 0.00493 1.87800 A35 1.88577 0.00030 -0.00153 0.00476 0.00322 1.88900 A36 1.87780 0.00026 -0.00481 0.01353 0.00872 1.88652 A37 1.94060 -0.00041 0.00053 -0.00287 -0.00234 1.93826 A38 1.90700 0.00069 0.00437 -0.00825 -0.00388 1.90313 A39 1.97626 -0.00047 0.00276 -0.00933 -0.00658 1.96968 A40 1.88168 -0.00002 -0.00025 0.00136 0.00112 1.88281 A41 1.88425 0.00040 -0.00210 0.00634 0.00424 1.88848 A42 1.87050 -0.00016 -0.00577 0.01392 0.00816 1.87866 A43 2.29503 0.01796 0.01311 0.01786 0.03085 2.32588 A44 2.02695 -0.00961 -0.00453 -0.01711 -0.02176 2.00520 A45 1.96057 -0.00841 -0.00882 -0.00160 -0.01054 1.95003 A46 2.09536 -0.00327 0.01207 -0.04032 -0.02830 2.06705 A47 2.13955 0.00588 -0.00544 0.03479 0.02929 2.16884 A48 2.04760 -0.00265 -0.00669 0.00490 -0.00184 2.04576 A49 2.03042 -0.00004 -0.00016 0.00030 0.00015 2.03056 A50 2.14338 0.00032 0.00969 -0.02381 -0.01412 2.12925 A51 2.10938 -0.00028 -0.00953 0.02351 0.01398 2.12337 A52 1.93260 -0.00074 0.00141 -0.00658 -0.00519 1.92741 A53 1.93519 -0.00075 0.00103 -0.00565 -0.00463 1.93056 A54 1.90729 0.00103 0.00540 -0.00965 -0.00425 1.90303 A55 1.86431 0.00056 0.00675 -0.01554 -0.00882 1.85549 A56 1.91114 -0.00006 -0.00728 0.01858 0.01130 1.92244 A57 1.91286 -0.00006 -0.00768 0.01959 0.01190 1.92477 A58 1.91651 -0.00069 -0.00118 -0.00440 -0.00555 1.91096 A59 1.96174 0.00152 0.00302 -0.00046 0.00265 1.96439 A60 1.95429 -0.00051 0.00010 0.00097 0.00114 1.95543 A61 1.89667 -0.00185 -0.01890 0.03506 0.01621 1.91288 A62 1.86153 -0.00006 -0.00028 -0.00215 -0.00243 1.85910 A63 1.86930 0.00149 0.01632 -0.02829 -0.01183 1.85747 D1 -1.09044 -0.00063 -0.00856 0.01419 0.00558 -1.08486 D2 1.00477 -0.00005 -0.00563 0.01351 0.00788 1.01265 D3 3.06522 0.00004 -0.00267 0.01002 0.00732 3.07254 D4 1.01504 -0.00016 -0.00769 0.01535 0.00764 1.02268 D5 3.11025 0.00042 -0.00475 0.01467 0.00994 3.12019 D6 -1.11248 0.00051 -0.00180 0.01118 0.00938 -1.10310 D7 3.05416 -0.00057 -0.01164 0.02550 0.01384 3.06800 D8 -1.13381 0.00002 -0.00870 0.02482 0.01613 -1.11767 D9 0.92664 0.00011 -0.00575 0.02133 0.01558 0.94222 D10 0.74935 0.00065 0.00291 -0.01053 -0.00760 0.74175 D11 -1.37867 0.00127 0.00305 -0.00514 -0.00210 -1.38077 D12 2.84582 0.00133 0.01030 -0.01767 -0.00735 2.83846 D13 -1.35021 -0.00026 0.00638 -0.02227 -0.01592 -1.36613 D14 2.80496 0.00036 0.00651 -0.01688 -0.01041 2.79454 D15 0.74626 0.00042 0.01377 -0.02941 -0.01567 0.73059 D16 2.92028 -0.00063 0.00065 -0.01408 -0.01339 2.90689 D17 0.79226 -0.00001 0.00078 -0.00868 -0.00789 0.78437 D18 -1.26644 0.00005 0.00803 -0.02122 -0.01314 -1.27958 D19 0.80352 0.00103 0.01174 -0.01445 -0.00269 0.80083 D20 2.93522 0.00144 0.01092 -0.00908 0.00188 2.93710 D21 -1.32556 0.00060 0.01512 -0.02548 -0.01034 -1.33591 D22 -1.29772 0.00020 0.01011 -0.01717 -0.00708 -1.30481 D23 0.83398 0.00060 0.00929 -0.01180 -0.00251 0.83147 D24 2.85638 -0.00023 0.01350 -0.02821 -0.01473 2.84165 D25 2.94089 -0.00017 0.00637 -0.01380 -0.00745 2.93344 D26 -1.21059 0.00023 0.00554 -0.00843 -0.00287 -1.21346 D27 0.81181 -0.00060 0.00975 -0.02484 -0.01510 0.79671 D28 -0.22580 0.00008 -0.00148 0.00442 0.00281 -0.22299 D29 2.90349 0.00175 0.02075 -0.00274 0.01815 2.92163 D30 -2.38976 -0.00006 0.00570 -0.01336 -0.00780 -2.39756 D31 0.73952 0.00160 0.02794 -0.02052 0.00754 0.74707 D32 1.91775 -0.00021 -0.00527 0.01317 0.00778 1.92553 D33 -1.23615 0.00145 0.01696 0.00601 0.02312 -1.21303 D34 -0.12199 -0.00116 -0.00924 0.00393 -0.00538 -0.12737 D35 3.01103 -0.00164 -0.00847 -0.01154 -0.02039 2.99064 D36 3.03308 -0.00274 -0.03444 0.01179 -0.02224 3.01084 D37 -0.11708 -0.00322 -0.03367 -0.00368 -0.03725 -0.15433 D38 0.48305 -0.00174 -0.01190 -0.06718 -0.07912 0.40393 D39 2.59659 -0.00355 -0.03460 -0.02597 -0.06058 2.53601 D40 -1.58143 -0.00090 -0.01084 -0.06225 -0.07319 -1.65462 D41 -2.67090 -0.00022 0.01079 -0.07452 -0.06366 -2.73456 D42 -0.55736 -0.00203 -0.01191 -0.03330 -0.04513 -0.60249 D43 1.54781 0.00062 0.01185 -0.06958 -0.05774 1.49007 D44 -0.14023 0.00103 0.00773 0.00032 0.00815 -0.13209 D45 1.98824 0.00049 0.00617 0.00047 0.00677 1.99501 D46 -2.20261 0.00035 0.00360 0.00082 0.00458 -2.19803 D47 3.00930 0.00128 0.00692 0.01448 0.02126 3.03056 D48 -1.14541 0.00074 0.00536 0.01464 0.01988 -1.12553 D49 0.94693 0.00060 0.00279 0.01498 0.01770 0.96462 D50 -0.21507 -0.00491 0.00844 -0.11609 -0.10759 -0.32266 D51 2.96828 -0.00263 0.01531 -0.08818 -0.07292 2.89536 D52 2.91849 -0.00530 0.00913 -0.13036 -0.12118 2.79731 D53 -0.18134 -0.00303 0.01600 -0.10245 -0.08651 -0.26785 D54 1.10313 0.00061 0.02569 -0.09554 -0.06986 1.03328 D55 -3.08456 0.00063 0.02591 -0.09592 -0.07001 3.12861 D56 -0.99828 0.00067 0.02458 -0.09198 -0.06741 -1.06569 D57 -1.03742 -0.00105 0.01864 -0.08403 -0.06540 -1.10282 D58 1.05807 -0.00104 0.01886 -0.08441 -0.06555 0.99252 D59 -3.13884 -0.00099 0.01753 -0.08047 -0.06294 3.08140 D60 3.14010 -0.00028 0.01773 -0.07989 -0.06215 3.07795 D61 -1.04759 -0.00027 0.01796 -0.08027 -0.06231 -1.10990 D62 1.03868 -0.00022 0.01662 -0.07632 -0.05970 0.97898 D63 -1.17048 -0.00134 -0.01507 0.03494 0.01985 -1.15063 D64 0.90441 -0.00118 -0.01224 0.02962 0.01736 0.92176 D65 2.98770 -0.00121 -0.01472 0.03553 0.02078 3.00848 D66 0.93750 0.00122 -0.00367 0.02261 0.01896 0.95645 D67 3.01238 0.00138 -0.00084 0.01729 0.01647 3.02885 D68 -1.18751 0.00135 -0.00332 0.02320 0.01989 -1.16762 D69 3.04120 -0.00009 -0.00625 0.01982 0.01358 3.05478 D70 -1.16710 0.00007 -0.00341 0.01450 0.01109 -1.15601 D71 0.91620 0.00004 -0.00590 0.02041 0.01452 0.93071 D72 -3.11444 0.00052 -0.00493 0.02338 0.01860 -3.09584 D73 -0.01324 -0.00076 -0.00665 0.00463 -0.00206 -0.01531 D74 -0.01338 -0.00173 -0.01152 -0.00402 -0.01550 -0.02888 D75 3.08782 -0.00302 -0.01324 -0.02277 -0.03617 3.05165 D76 3.11307 -0.00058 0.00007 -0.01093 -0.01077 3.10231 D77 -0.02463 -0.00068 -0.00168 -0.01074 -0.01228 -0.03691 D78 0.00979 0.00044 0.00171 0.00609 0.00767 0.01746 D79 -3.12791 0.00034 -0.00004 0.00628 0.00615 -3.12176 D80 -1.05031 0.00009 -0.00656 0.01674 0.01015 -1.04016 D81 1.01595 -0.00016 0.00348 -0.01040 -0.00693 1.00902 D82 3.12630 -0.00004 -0.00191 0.00408 0.00216 3.12846 D83 2.08747 0.00019 -0.00486 0.01644 0.01159 2.09906 D84 -2.12946 -0.00006 0.00518 -0.01070 -0.00549 -2.13494 D85 -0.01910 0.00006 -0.00020 0.00378 0.00360 -0.01550 Item Value Threshold Converged? Maximum Force 0.023162 0.000450 NO RMS Force 0.003690 0.000300 NO Maximum Displacement 0.530211 0.001800 NO RMS Displacement 0.119817 0.001200 NO Predicted change in Energy=-3.406387D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072854 0.011254 -0.003095 2 6 0 -0.054339 -0.080570 1.518929 3 6 0 1.394426 -0.139197 1.992356 4 6 0 2.302308 0.874712 1.331977 5 6 0 1.927873 1.582186 0.226575 6 6 0 0.609877 1.289379 -0.542059 7 6 0 -0.347420 2.498524 -0.413700 8 1 0 -0.641921 2.670356 0.623499 9 1 0 0.125323 3.412658 -0.778477 10 1 0 -1.252888 2.326229 -1.002439 11 6 0 0.912588 1.046414 -2.041550 12 1 0 1.654659 0.255271 -2.168833 13 1 0 -0.005709 0.729448 -2.544178 14 1 0 1.275986 1.938825 -2.549857 15 6 0 2.694289 2.709906 -0.351285 16 6 0 3.664466 3.520429 0.136982 17 6 0 4.181914 4.621451 -0.738280 18 6 0 5.230552 5.533829 -0.124980 19 1 0 4.832897 6.027426 0.766827 20 1 0 6.098539 4.955618 0.205136 21 1 0 5.529640 6.275181 -0.861184 22 8 0 3.780767 4.781919 -1.887619 23 1 0 4.057044 3.461962 1.140691 24 1 0 2.391123 3.003383 -1.352198 25 6 0 3.639407 1.007232 2.017735 26 1 0 3.853731 0.093833 2.578600 27 1 0 4.448850 1.204545 1.318802 28 1 0 3.649706 1.829037 2.744296 29 1 0 1.472596 0.001261 3.076676 30 1 0 1.805023 -1.145312 1.820141 31 1 0 -0.547054 0.792338 1.957327 32 1 0 -0.604290 -0.957646 1.865915 33 1 0 0.445513 -0.863144 -0.414104 34 1 0 -1.092254 -0.018762 -0.395929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524904 0.000000 3 C 2.481405 1.525284 0.000000 4 C 2.858211 2.549764 1.512732 0.000000 5 C 2.554111 2.892076 2.523035 1.364783 0.000000 6 C 1.546029 2.562346 3.013239 2.558961 1.553593 7 C 2.535842 3.236153 3.972494 3.564438 2.535072 8 H 2.790569 2.952057 3.730156 3.520620 2.818778 9 H 3.494287 4.184854 4.680151 3.954043 2.758614 10 H 2.783932 3.685987 4.696317 4.493976 3.490175 11 C 2.489568 3.857726 4.232049 3.652600 2.542095 12 H 2.781055 4.078364 4.187937 3.613700 2.751968 13 H 2.641480 4.143349 4.826496 4.513604 3.484677 14 H 3.467116 4.733154 4.996389 4.153830 2.874147 15 C 3.880856 4.340440 3.911481 2.520904 1.480901 16 C 5.128498 5.357844 4.689174 3.206760 2.603953 17 C 6.316444 6.719363 6.155504 4.675141 3.904969 18 C 7.657663 7.883781 7.168138 5.692514 5.162050 19 H 7.800865 7.858648 7.166047 5.768340 5.337714 20 H 7.910511 8.058980 7.161003 5.686382 5.364229 21 H 8.447546 8.788705 8.147817 6.662635 6.014994 22 O 6.415689 7.067985 6.705685 5.274269 4.259263 23 H 5.501971 5.440227 4.558860 3.132021 2.983711 24 H 4.104156 4.871799 4.696302 3.426941 2.174150 25 C 4.342420 3.882767 2.520889 1.508529 2.543260 26 H 4.700004 4.052941 2.538930 2.137933 3.384693 27 H 4.859749 4.687247 3.404235 2.171775 2.773246 28 H 4.970909 4.343739 3.086364 2.172755 3.060157 29 H 3.445795 2.182843 1.096170 2.120215 3.290847 30 H 2.861513 2.163708 1.100235 2.136841 3.161295 31 H 2.162917 1.094043 2.153678 2.918340 3.121638 32 H 2.171264 1.091837 2.163496 3.477202 3.943353 33 H 1.096451 2.144503 2.686185 3.084903 2.930444 34 H 1.092884 2.178938 3.449926 3.912417 3.474437 6 7 8 9 10 6 C 0.000000 7 C 1.547555 0.000000 8 H 2.198322 1.091805 0.000000 9 H 2.190662 1.091874 1.762162 0.000000 10 H 2.181032 1.093696 1.770700 1.769168 0.000000 11 C 1.548915 2.519155 3.486570 2.795398 2.721574 12 H 2.192565 3.481522 4.347876 3.773731 3.755419 13 H 2.168167 2.790221 3.769093 3.214729 2.546001 14 H 2.212856 2.740780 3.779377 2.575654 2.989948 15 C 2.529638 3.049685 3.475927 2.697395 4.018883 16 C 3.843072 4.176455 4.416367 3.657214 5.186981 17 C 4.888830 5.012688 5.378718 4.233052 5.905498 18 C 6.288080 6.356903 6.576142 5.566847 7.286538 19 H 6.480445 6.378282 6.423714 5.602341 7.339342 20 H 6.642667 6.926085 7.129604 6.247202 7.900342 21 H 7.011714 7.000230 7.299809 6.116168 7.849641 22 O 4.905396 4.942495 5.506776 4.057997 5.670242 23 H 4.408484 4.769030 4.793162 4.375393 5.837660 24 H 2.601341 2.938585 3.635058 2.372870 3.722860 25 C 3.976205 4.902104 4.799963 5.094474 5.898793 26 H 4.657299 5.690877 5.538211 6.015447 6.624575 27 H 4.267050 5.261193 5.343033 5.288405 6.257488 28 H 4.509093 5.137915 4.860418 5.228677 6.190368 29 H 3.936849 4.661707 4.196824 5.321183 5.428897 30 H 3.596677 4.785457 4.688156 5.509020 5.419352 31 H 2.798655 2.927916 2.305438 3.847440 3.407527 32 H 3.510223 4.148222 3.835024 5.159913 4.408171 33 H 2.162578 3.453919 3.839890 4.303228 3.660984 34 H 2.151705 2.625228 2.910908 3.661077 2.427476 11 12 13 14 15 11 C 0.000000 12 H 1.092143 0.000000 13 H 1.093787 1.767074 0.000000 14 H 1.089418 1.767180 1.762205 0.000000 15 C 2.966254 3.226382 4.002622 2.727612 0.000000 16 C 4.294134 4.474077 5.333702 3.927519 1.355211 17 C 5.016762 5.243761 5.995427 4.350025 2.452916 18 C 6.515747 6.695336 7.506865 5.868788 3.802419 19 H 6.932985 7.213672 7.902115 6.353634 4.102409 20 H 6.871941 6.890360 7.917138 6.320446 4.116035 21 H 7.074634 7.277688 8.014219 6.304694 4.583710 22 O 4.712127 5.008988 5.584889 3.846514 2.798927 23 H 5.084204 5.196852 6.127875 4.865632 2.156080 24 H 2.547744 2.959964 3.512321 1.952229 1.086216 25 C 4.890283 4.693828 5.845946 5.226520 3.066692 26 H 5.559094 5.234511 6.445320 6.029082 4.095409 27 H 4.880791 4.568613 5.915355 5.056951 2.851979 28 H 5.568540 5.531346 6.522201 5.802986 3.357287 29 H 5.253779 5.254810 5.857444 5.954047 4.536542 30 H 4.529101 4.230384 5.083380 5.374817 4.513157 31 H 4.264519 4.707566 4.534375 4.995259 4.417359 32 H 4.646015 4.780503 4.759570 5.605713 5.408100 33 H 2.552087 2.406649 2.697622 3.619690 4.222277 34 H 2.803936 3.280825 2.520986 3.752347 4.667497 16 17 18 19 20 16 C 0.000000 17 C 1.498694 0.000000 18 C 2.564182 1.519280 0.000000 19 H 2.836718 2.160067 1.094115 0.000000 20 H 2.826503 2.162210 1.093941 1.751033 0.000000 21 H 3.473308 2.136888 1.086762 1.788087 1.789394 22 O 2.388282 1.227864 2.402944 3.115180 3.127597 23 H 1.079337 2.211456 2.696605 2.706165 2.697030 24 H 2.026425 2.490377 3.996446 4.426891 4.470061 25 C 3.139111 4.577391 5.254812 5.309570 4.992253 26 H 4.211755 5.622164 6.228848 6.280829 5.857427 27 H 2.715746 3.997260 4.630148 4.869533 4.246443 28 H 3.107912 4.495460 4.945433 4.789238 4.713770 29 H 5.082385 6.575747 7.414995 7.276104 7.361436 30 H 5.297140 6.741712 7.754268 7.856567 7.633076 31 H 5.337887 6.655189 7.758767 7.600480 8.035357 32 H 6.423757 7.798456 8.952558 8.919766 9.091358 33 H 5.466358 6.644289 7.993839 8.253708 8.136225 34 H 5.952836 7.033181 8.419178 8.544928 8.764316 21 22 23 24 25 21 H 0.000000 22 O 2.518324 0.000000 23 H 3.753698 3.315008 0.000000 24 H 4.560268 2.319693 3.033164 0.000000 25 C 6.293842 5.433234 2.639948 4.110873 0.000000 26 H 7.269790 6.475383 3.667862 5.104496 1.093070 27 H 5.624216 4.850266 2.298079 3.821557 1.087491 28 H 6.025101 5.494664 2.324633 4.443465 1.096978 29 H 8.445615 7.268189 4.733271 5.428753 2.613121 30 H 8.725021 7.265198 5.173028 5.255370 2.835040 31 H 8.656314 7.030675 5.384375 4.947177 4.192407 32 H 9.867926 8.140046 6.464281 5.917644 4.678970 33 H 8.775187 6.720260 5.845262 4.428933 4.428669 34 H 9.147659 7.001286 6.402492 4.709748 5.409903 26 27 28 29 30 26 H 0.000000 27 H 1.781836 0.000000 28 H 1.754997 1.749472 0.000000 29 H 2.434431 3.660068 2.862000 0.000000 30 H 2.511562 3.572532 3.619898 1.733211 0.000000 31 H 4.498977 5.053383 4.393956 2.440846 3.050504 32 H 4.635459 5.523462 5.160779 2.588224 2.417045 33 H 4.635519 4.827526 5.243108 3.740006 2.630539 34 H 5.772631 5.927952 5.980097 4.317157 3.817630 31 32 33 34 31 H 0.000000 32 H 1.753305 0.000000 33 H 3.057695 2.511873 0.000000 34 H 2.548125 2.497109 1.754434 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 2.921947 -0.726693 -0.186209 2 6 0 3.290570 0.535150 0.586578 3 6 0 2.488893 1.707092 0.029483 4 6 0 1.021081 1.407797 -0.181017 5 6 0 0.519516 0.139168 -0.140443 6 6 0 1.432340 -1.113977 -0.040301 7 6 0 1.197071 -1.822612 1.315211 8 1 0 1.476568 -1.185207 2.156422 9 1 0 0.146061 -2.091210 1.439396 10 1 0 1.790577 -2.739699 1.368811 11 6 0 1.104297 -2.102665 -1.186609 12 1 0 1.174071 -1.612068 -2.159863 13 1 0 1.829673 -2.921162 -1.170415 14 1 0 0.110708 -2.540279 -1.096561 15 6 0 -0.922535 -0.197421 -0.156726 16 6 0 -2.045523 0.514713 0.104729 17 6 0 -3.367419 -0.188614 0.041427 18 6 0 -4.590154 0.641184 0.394367 19 1 0 -4.508822 1.026113 1.415299 20 1 0 -4.663746 1.515668 -0.258754 21 1 0 -5.478404 0.022620 0.297190 22 8 0 -3.460661 -1.371229 -0.275398 23 1 0 -2.051294 1.549816 0.410501 24 1 0 -1.146181 -1.240770 -0.359875 25 6 0 0.195974 2.644023 -0.439098 26 1 0 0.840069 3.438363 -0.825063 27 1 0 -0.618627 2.463642 -1.136610 28 1 0 -0.262012 3.032279 0.478979 29 1 0 2.558706 2.589711 0.675780 30 1 0 2.922155 2.037435 -0.926380 31 1 0 3.062943 0.408904 1.649206 32 1 0 4.361022 0.738876 0.517751 33 1 0 3.139624 -0.564236 -1.248485 34 1 0 3.525849 -1.581844 0.127502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1115952 0.4038249 0.3248742 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 906.9609430921 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= 1.30D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513767/Gau-21255.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999823 -0.004655 0.003042 0.017993 Ang= -2.16 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) = -582.633555296 A.U. after 13 cycles NFock= 13 Conv=0.69D-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 0.001039871 0.002077012 -0.001050160 2 6 0.002042942 0.002181295 -0.000562280 3 6 0.002201023 -0.001230995 -0.001910265 4 6 -0.001966150 0.003825413 -0.005158226 5 6 0.003309251 0.007750271 -0.000618101 6 6 0.003934036 0.000110192 0.003174059 7 6 0.002098409 -0.003162494 -0.000788797 8 1 -0.000667807 0.000377037 0.002284749 9 1 0.000196126 0.002211267 -0.000727225 10 1 -0.001979147 0.000293420 -0.001226287 11 6 -0.002734931 -0.000683250 0.003285228 12 1 0.001885851 -0.001650615 -0.000226326 13 1 -0.001502571 -0.000286484 -0.001764742 14 1 -0.000077722 0.001496325 -0.002273897 15 6 -0.001063527 -0.005990992 0.005351349 16 6 -0.002694809 0.002356192 -0.006866615 17 6 -0.005000346 -0.005933221 -0.000071555 18 6 -0.002899160 -0.002580106 -0.001267575 19 1 -0.001403881 0.001869219 0.001226777 20 1 0.002261133 -0.001270424 -0.000506992 21 1 0.002051794 0.002889968 -0.000954417 22 8 0.003714507 0.001240447 0.005473636 23 1 0.001831632 -0.001584415 0.003351897 24 1 0.000863782 -0.000852822 -0.000993654 25 6 -0.003513193 0.002664977 0.001237408 26 1 0.002586509 -0.001515379 0.000021328 27 1 0.003488232 -0.000627302 -0.003253041 28 1 -0.001344649 0.000913827 0.002070567 29 1 -0.001890658 0.000906789 0.002671626 30 1 0.000709860 -0.001831529 -0.001132923 31 1 -0.001459518 0.001875200 0.000745367 32 1 -0.001396805 -0.002591535 0.000703330 33 1 0.000653003 -0.002026748 -0.000276311 34 1 -0.003273087 -0.001220538 0.000032066 ------------------------------------------------------------------- Cartesian Forces: Max 0.007750271 RMS 0.002507334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010568011 RMS 0.002152612 Search for a local minimum. Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -9.72D-04 DEPred=-3.41D-03 R= 2.85D-01 Trust test= 2.85D-01 RLast= 3.56D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00237 0.00373 0.00476 0.00613 Eigenvalues --- 0.00658 0.00977 0.01298 0.01331 0.01695 Eigenvalues --- 0.02249 0.02604 0.02728 0.02786 0.02871 Eigenvalues --- 0.02978 0.03260 0.04188 0.04733 0.04856 Eigenvalues --- 0.05128 0.05223 0.05242 0.05381 0.05505 Eigenvalues --- 0.05627 0.05789 0.06789 0.06930 0.07202 Eigenvalues --- 0.07229 0.07258 0.07760 0.07905 0.08464 Eigenvalues --- 0.09824 0.09930 0.12154 0.13382 0.15619 Eigenvalues --- 0.15992 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16080 0.16191 0.16525 0.18947 Eigenvalues --- 0.21751 0.22850 0.22994 0.24939 0.25034 Eigenvalues --- 0.25467 0.26822 0.27508 0.27576 0.27849 Eigenvalues --- 0.28557 0.29173 0.29763 0.30216 0.30809 Eigenvalues --- 0.31878 0.31951 0.31968 0.31985 0.32027 Eigenvalues --- 0.32081 0.32144 0.32147 0.32154 0.32160 Eigenvalues --- 0.32171 0.32189 0.32208 0.32244 0.32271 Eigenvalues --- 0.32285 0.32331 0.33829 0.33894 0.34797 Eigenvalues --- 0.38816 0.47300 0.53451 0.56733 0.72312 Eigenvalues --- 1.01835 RFO step: Lambda=-1.34713732D-03 EMin= 2.27284956D-03 Quartic linear search produced a step of -0.42772. Iteration 1 RMS(Cart)= 0.05825650 RMS(Int)= 0.00233861 Iteration 2 RMS(Cart)= 0.00253486 RMS(Int)= 0.00002285 Iteration 3 RMS(Cart)= 0.00000707 RMS(Int)= 0.00002221 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88165 -0.00002 0.00246 -0.00272 -0.00026 2.88139 R2 2.92157 0.00109 0.00049 0.00064 0.00112 2.92269 R3 2.07199 0.00203 0.00124 0.00394 0.00518 2.07718 R4 2.06525 0.00308 0.00110 0.00581 0.00691 2.07216 R5 2.88237 0.00033 0.00212 -0.00141 0.00069 2.88306 R6 2.06744 0.00245 0.00067 0.00491 0.00558 2.07302 R7 2.06327 0.00301 0.00171 0.00560 0.00731 2.07058 R8 2.85865 0.00061 0.00048 0.00160 0.00209 2.86074 R9 2.07146 0.00262 0.00121 0.00482 0.00603 2.07749 R10 2.07914 0.00212 0.00025 0.00415 0.00440 2.08354 R11 2.57907 -0.00602 -0.00125 0.00061 -0.00063 2.57843 R12 2.85071 0.00124 0.00162 0.00095 0.00257 2.85328 R13 2.93586 0.00075 0.00124 -0.00007 0.00118 2.93705 R14 2.79850 -0.01057 -0.01751 -0.00823 -0.02574 2.77276 R15 2.92446 -0.00004 0.00086 -0.00107 -0.00021 2.92425 R16 2.92703 0.00065 -0.00049 0.00093 0.00044 2.92746 R17 2.06321 0.00241 0.00123 0.00459 0.00582 2.06903 R18 2.06334 0.00218 0.00139 0.00431 0.00570 2.06904 R19 2.06679 0.00225 0.00121 0.00426 0.00546 2.07225 R20 2.06385 0.00250 0.00149 0.00468 0.00617 2.07002 R21 2.06696 0.00216 0.00084 0.00431 0.00515 2.07211 R22 2.05870 0.00226 0.00201 0.00453 0.00653 2.06523 R23 2.56098 -0.00319 0.00258 -0.00215 0.00044 2.56142 R24 2.05265 0.00044 0.00119 0.00128 0.00247 2.05512 R25 2.83212 -0.00550 -0.01640 -0.00810 -0.02450 2.80762 R26 2.03965 0.00387 0.00401 0.00160 0.00561 2.04526 R27 2.87102 -0.00005 0.00463 -0.00094 0.00369 2.87472 R28 2.32033 -0.00618 0.00189 -0.00419 -0.00230 2.31803 R29 2.06758 0.00235 0.00124 0.00443 0.00567 2.07324 R30 2.06725 0.00231 0.00125 0.00441 0.00565 2.07290 R31 2.05368 0.00318 0.00167 0.00608 0.00775 2.06143 R32 2.06560 0.00178 0.00148 0.00391 0.00539 2.07099 R33 2.05506 0.00457 0.00374 0.00505 0.00879 2.06385 R34 2.07299 0.00204 0.00013 0.00422 0.00435 2.07734 A1 1.97401 -0.00046 -0.00156 -0.00480 -0.00638 1.96762 A2 1.89693 -0.00011 -0.00296 -0.00234 -0.00529 1.89165 A3 1.94813 -0.00096 0.00106 -0.00489 -0.00380 1.94433 A4 1.89635 0.00025 0.00172 0.00323 0.00492 1.90127 A5 1.88526 0.00149 0.00295 0.00946 0.01242 1.89768 A6 1.85911 -0.00017 -0.00118 -0.00022 -0.00146 1.85765 A7 1.90038 -0.00015 -0.00071 -0.00579 -0.00658 1.89380 A8 1.92457 0.00005 -0.00127 0.00254 0.00130 1.92588 A9 1.93848 -0.00027 0.00205 -0.00234 -0.00030 1.93819 A10 1.91140 0.00024 0.00019 0.00485 0.00505 1.91646 A11 1.92720 0.00013 -0.00008 -0.00043 -0.00049 1.92671 A12 1.86162 0.00001 -0.00019 0.00151 0.00131 1.86293 A13 1.99193 -0.00111 -0.00239 -0.00111 -0.00356 1.98837 A14 1.94963 -0.00160 -0.00327 -0.00969 -0.01292 1.93671 A15 1.91881 0.00065 0.00049 -0.00039 0.00010 1.91892 A16 1.87879 0.00137 0.00178 0.00436 0.00611 1.88490 A17 1.89717 0.00027 -0.00149 0.00084 -0.00064 1.89653 A18 1.81872 0.00062 0.00559 0.00698 0.01256 1.83128 A19 2.13692 0.00188 0.00399 0.00093 0.00491 2.14183 A20 1.97402 0.00212 0.00482 -0.01243 -0.00761 1.96642 A21 2.17224 -0.00400 -0.00883 0.01145 0.00263 2.17487 A22 2.13621 -0.00003 -0.00305 -0.00694 -0.01000 2.12621 A23 2.17586 -0.01022 -0.01311 0.00870 -0.00441 2.17144 A24 1.97091 0.01026 0.01624 -0.00164 0.01459 1.98549 A25 1.93689 -0.00014 0.00113 0.00510 0.00623 1.94312 A26 1.92181 0.00037 -0.00114 -0.00512 -0.00628 1.91553 A27 1.86932 -0.00143 -0.00200 -0.00634 -0.00838 1.86094 A28 1.91398 -0.00038 0.00188 -0.00216 -0.00027 1.91371 A29 1.92061 0.00170 0.00040 0.01027 0.01069 1.93131 A30 1.90049 -0.00013 -0.00040 -0.00187 -0.00233 1.89815 A31 1.94832 -0.00031 0.00136 -0.00102 0.00034 1.94866 A32 1.93757 0.00104 0.00267 0.00310 0.00576 1.94333 A33 1.92239 0.00068 0.00279 0.00195 0.00474 1.92712 A34 1.87800 -0.00037 -0.00211 -0.00087 -0.00297 1.87503 A35 1.88900 -0.00025 -0.00138 -0.00066 -0.00203 1.88696 A36 1.88652 -0.00087 -0.00373 -0.00272 -0.00645 1.88007 A37 1.93826 -0.00042 0.00100 -0.00091 0.00009 1.93835 A38 1.90313 0.00081 0.00166 0.00353 0.00519 1.90831 A39 1.96968 0.00147 0.00281 0.00319 0.00600 1.97569 A40 1.88281 -0.00017 -0.00048 -0.00007 -0.00055 1.88225 A41 1.88848 -0.00039 -0.00181 -0.00033 -0.00215 1.88634 A42 1.87866 -0.00141 -0.00349 -0.00572 -0.00921 1.86945 A43 2.32588 -0.00861 -0.01319 0.00495 -0.00822 2.31766 A44 2.00520 0.00425 0.00931 -0.00322 0.00612 2.01132 A45 1.95003 0.00439 0.00451 -0.00171 0.00283 1.95286 A46 2.06705 0.00492 0.01211 0.00734 0.01945 2.08651 A47 2.16884 -0.00321 -0.01253 0.00043 -0.01209 2.15676 A48 2.04576 -0.00168 0.00079 -0.00764 -0.00685 2.03892 A49 2.03056 -0.00052 -0.00006 -0.00081 -0.00087 2.02969 A50 2.12925 0.00336 0.00604 0.00686 0.01291 2.14216 A51 2.12337 -0.00285 -0.00598 -0.00605 -0.01203 2.11133 A52 1.92741 -0.00049 0.00222 -0.00149 0.00074 1.92815 A53 1.93056 -0.00062 0.00198 -0.00194 0.00005 1.93062 A54 1.90303 0.00247 0.00182 0.00753 0.00935 1.91238 A55 1.85549 0.00101 0.00377 0.00581 0.00959 1.86508 A56 1.92244 -0.00122 -0.00483 -0.00493 -0.00976 1.91269 A57 1.92477 -0.00124 -0.00509 -0.00526 -0.01035 1.91442 A58 1.91096 0.00232 0.00238 0.00228 0.00465 1.91561 A59 1.96439 -0.00057 -0.00113 0.00137 0.00022 1.96461 A60 1.95543 -0.00133 -0.00049 -0.00150 -0.00200 1.95343 A61 1.91288 -0.00186 -0.00693 -0.01506 -0.02200 1.89087 A62 1.85910 -0.00018 0.00104 -0.00056 0.00049 1.85958 A63 1.85747 0.00156 0.00506 0.01310 0.01814 1.87561 D1 -1.08486 0.00033 -0.00239 -0.01017 -0.01254 -1.09740 D2 1.01265 0.00056 -0.00337 -0.00630 -0.00966 1.00299 D3 3.07254 0.00044 -0.00313 -0.00428 -0.00739 3.06515 D4 1.02268 0.00027 -0.00327 -0.01082 -0.01408 1.00860 D5 3.12019 0.00050 -0.00425 -0.00694 -0.01120 3.10899 D6 -1.10310 0.00038 -0.00401 -0.00492 -0.00893 -1.11203 D7 3.06800 -0.00056 -0.00592 -0.01539 -0.02129 3.04671 D8 -1.11767 -0.00033 -0.00690 -0.01151 -0.01841 -1.13608 D9 0.94222 -0.00045 -0.00666 -0.00949 -0.01614 0.92608 D10 0.74175 -0.00038 0.00325 0.00300 0.00625 0.74799 D11 -1.38077 -0.00006 0.00090 0.00579 0.00670 -1.37407 D12 2.83846 0.00072 0.00315 0.01451 0.01763 2.85610 D13 -1.36613 -0.00012 0.00681 0.00680 0.01363 -1.35250 D14 2.79454 0.00020 0.00445 0.00959 0.01409 2.80863 D15 0.73059 0.00098 0.00670 0.01831 0.02502 0.75561 D16 2.90689 -0.00084 0.00573 0.00041 0.00611 2.91300 D17 0.78437 -0.00051 0.00337 0.00320 0.00657 0.79094 D18 -1.27958 0.00027 0.00562 0.01192 0.01750 -1.26208 D19 0.80083 0.00039 0.00115 0.01617 0.01732 0.81814 D20 2.93710 0.00012 -0.00080 0.01355 0.01276 2.94986 D21 -1.33591 0.00033 0.00442 0.01617 0.02060 -1.31531 D22 -1.30481 0.00027 0.00303 0.01368 0.01671 -1.28809 D23 0.83147 0.00000 0.00107 0.01106 0.01215 0.84363 D24 2.84165 0.00021 0.00630 0.01368 0.02000 2.86165 D25 2.93344 0.00004 0.00318 0.00919 0.01236 2.94580 D26 -1.21346 -0.00023 0.00123 0.00656 0.00780 -1.20567 D27 0.79671 -0.00002 0.00646 0.00918 0.01564 0.81235 D28 -0.22299 -0.00074 -0.00120 -0.01070 -0.01192 -0.23491 D29 2.92163 -0.00086 -0.00776 0.00490 -0.00280 2.91883 D30 -2.39756 0.00106 0.00333 -0.00068 0.00265 -2.39491 D31 0.74707 0.00094 -0.00323 0.01492 0.01177 0.75883 D32 1.92553 -0.00047 -0.00333 -0.01135 -0.01473 1.91081 D33 -1.21303 -0.00059 -0.00989 0.00425 -0.00561 -1.21864 D34 -0.12737 0.00066 0.00230 0.00066 0.00297 -0.12440 D35 2.99064 0.00121 0.00872 0.00743 0.01618 3.00682 D36 3.01084 0.00081 0.00951 -0.01679 -0.00727 3.00357 D37 -0.15433 0.00135 0.01593 -0.01003 0.00594 -0.14839 D38 0.40393 0.00111 0.03384 0.04187 0.07574 0.47967 D39 2.53601 -0.00001 0.02591 0.02518 0.05112 2.58713 D40 -1.65462 0.00066 0.03131 0.04201 0.07336 -1.58126 D41 -2.73456 0.00097 0.02723 0.05786 0.08505 -2.64951 D42 -0.60249 -0.00014 0.01930 0.04117 0.06044 -0.54205 D43 1.49007 0.00052 0.02470 0.05800 0.08268 1.57275 D44 -0.13209 -0.00012 -0.00348 0.00305 -0.00044 -0.13253 D45 1.99501 -0.00000 -0.00289 -0.00149 -0.00442 1.99059 D46 -2.19803 0.00066 -0.00196 0.00123 -0.00079 -2.19882 D47 3.03056 -0.00037 -0.00909 -0.00314 -0.01215 3.01841 D48 -1.12553 -0.00025 -0.00850 -0.00767 -0.01613 -1.14166 D49 0.96462 0.00041 -0.00757 -0.00496 -0.01250 0.95212 D50 -0.32266 0.00034 0.04602 -0.00996 0.03602 -0.28665 D51 2.89536 -0.00055 0.03119 -0.01029 0.02089 2.91625 D52 2.79731 0.00075 0.05183 -0.00383 0.04801 2.84532 D53 -0.26785 -0.00014 0.03700 -0.00416 0.03288 -0.23497 D54 1.03328 0.00043 0.02988 0.09691 0.12679 1.16006 D55 3.12861 0.00046 0.02994 0.09723 0.12717 -3.02740 D56 -1.06569 0.00048 0.02883 0.09710 0.12593 -0.93976 D57 -1.10282 0.00061 0.02797 0.09532 0.12329 -0.97953 D58 0.99252 0.00064 0.02804 0.09564 0.12368 1.11620 D59 3.08140 0.00067 0.02692 0.09551 0.12243 -3.07935 D60 3.07795 -0.00116 0.02658 0.08522 0.11180 -3.09344 D61 -1.10990 -0.00113 0.02665 0.08554 0.11219 -0.99771 D62 0.97898 -0.00111 0.02554 0.08541 0.11095 1.08993 D63 -1.15063 -0.00023 -0.00849 -0.04908 -0.05755 -1.20818 D64 0.92176 -0.00018 -0.00742 -0.04749 -0.05490 0.86686 D65 3.00848 -0.00047 -0.00889 -0.05025 -0.05912 2.94937 D66 0.95645 -0.00029 -0.00811 -0.04085 -0.04898 0.90747 D67 3.02885 -0.00024 -0.00704 -0.03927 -0.04633 2.98251 D68 -1.16762 -0.00053 -0.00851 -0.04203 -0.05055 -1.21817 D69 3.05478 0.00020 -0.00581 -0.03842 -0.04423 3.01055 D70 -1.15601 0.00025 -0.00474 -0.03683 -0.04158 -1.19759 D71 0.93071 -0.00004 -0.00621 -0.03959 -0.04580 0.88491 D72 -3.09584 -0.00024 -0.00796 -0.00332 -0.01132 -3.10716 D73 -0.01531 0.00040 0.00088 -0.00091 -0.00001 -0.01532 D74 -0.02888 0.00065 0.00663 -0.00306 0.00356 -0.02532 D75 3.05165 0.00128 0.01547 -0.00065 0.01487 3.06652 D76 3.10231 0.00024 0.00460 0.00129 0.00587 3.10818 D77 -0.03691 0.00022 0.00525 -0.00039 0.00482 -0.03209 D78 0.01746 -0.00028 -0.00328 -0.00118 -0.00442 0.01303 D79 -3.12176 -0.00030 -0.00263 -0.00287 -0.00548 -3.12724 D80 -1.04016 -0.00026 -0.00434 -0.00425 -0.00858 -1.04874 D81 1.00902 0.00029 0.00296 0.00080 0.00377 1.01278 D82 3.12846 -0.00003 -0.00092 -0.00206 -0.00298 3.12548 D83 2.09906 -0.00023 -0.00496 -0.00255 -0.00751 2.09156 D84 -2.13494 0.00032 0.00235 0.00250 0.00484 -2.13011 D85 -0.01550 0.00000 -0.00154 -0.00036 -0.00191 -0.01741 Item Value Threshold Converged? Maximum Force 0.010568 0.000450 NO RMS Force 0.002153 0.000300 NO Maximum Displacement 0.237659 0.001800 NO RMS Displacement 0.058296 0.001200 NO Predicted change in Energy=-6.549922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059239 -0.002623 -0.006146 2 6 0 -0.044745 -0.075248 1.516821 3 6 0 1.406438 -0.115247 1.985943 4 6 0 2.294378 0.916626 1.323746 5 6 0 1.913626 1.614627 0.214898 6 6 0 0.600776 1.286275 -0.549433 7 6 0 -0.385374 2.472070 -0.422995 8 1 0 -0.585666 2.720972 0.624240 9 1 0 0.010241 3.372444 -0.904241 10 1 0 -1.340172 2.228528 -0.904195 11 6 0 0.890234 1.037043 -2.050750 12 1 0 1.684468 0.293874 -2.180404 13 1 0 -0.014092 0.650451 -2.535603 14 1 0 1.181726 1.942377 -2.589060 15 6 0 2.669659 2.732174 -0.361657 16 6 0 3.661145 3.519838 0.121835 17 6 0 4.199045 4.619985 -0.719434 18 6 0 5.278333 5.485763 -0.087199 19 1 0 4.897258 5.973706 0.818533 20 1 0 6.135411 4.873011 0.218111 21 1 0 5.603991 6.243355 -0.801330 22 8 0 3.806288 4.834507 -1.861531 23 1 0 4.067016 3.425734 1.120734 24 1 0 2.357164 3.038847 -1.357148 25 6 0 3.629364 1.064187 2.013533 26 1 0 3.895827 0.124106 2.509811 27 1 0 4.432090 1.326778 1.321111 28 1 0 3.603728 1.835269 2.796597 29 1 0 1.472212 0.028056 3.073937 30 1 0 1.832763 -1.115829 1.805027 31 1 0 -0.549869 0.799264 1.945169 32 1 0 -0.585901 -0.958557 1.873870 33 1 0 0.482675 -0.874113 -0.399927 34 1 0 -1.080434 -0.068276 -0.400168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524767 0.000000 3 C 2.475745 1.525650 0.000000 4 C 2.855372 2.548056 1.513838 0.000000 5 C 2.560577 2.895841 2.527114 1.364449 0.000000 6 C 1.546622 2.557312 3.006906 2.552200 1.554217 7 C 2.530659 3.219897 3.963305 3.556906 2.535255 8 H 2.844729 2.984651 3.723822 3.469816 2.763697 9 H 3.493205 4.213211 4.739887 4.026444 2.822281 10 H 2.724944 3.584247 4.624938 4.460355 3.495203 11 C 2.482501 3.852135 4.229555 3.656959 2.552273 12 H 2.802824 4.098281 4.195609 3.610939 2.744882 13 H 2.612795 4.117003 4.800893 4.504937 3.494422 14 H 3.463303 4.736380 5.021451 4.195261 2.916382 15 C 3.879740 4.333391 3.900610 2.505520 1.467280 16 C 5.124975 5.348294 4.666096 3.176375 2.586951 17 C 6.325368 6.712362 6.127002 4.638665 3.889511 18 C 7.656280 7.863389 7.117641 5.636645 5.137919 19 H 7.807911 7.842248 7.115057 5.710016 5.316767 20 H 7.886431 8.022858 7.097263 5.623962 5.332968 21 H 8.468573 8.786739 8.112962 6.621444 6.006383 22 O 6.463945 7.095732 6.712854 5.270830 4.273331 23 H 5.481739 5.414825 4.512849 3.078811 2.955966 24 H 4.112755 4.870980 4.693447 3.419789 2.167131 25 C 4.338546 3.878674 2.516590 1.509890 2.545944 26 H 4.689205 4.068646 2.555149 2.144639 3.378964 27 H 4.868362 4.695320 3.417017 2.176704 2.765723 28 H 4.964931 4.312685 3.047910 2.174302 3.093589 29 H 3.439941 2.176337 1.099360 2.128070 3.299417 30 H 2.845917 2.165850 1.102563 2.139064 3.160765 31 H 2.165957 1.096996 2.159891 2.913706 3.118888 32 H 2.173854 1.095705 2.166367 3.480655 3.952354 33 H 1.099194 2.142494 2.668631 3.075722 2.935891 34 H 1.096542 2.178887 3.446777 3.915517 3.489250 6 7 8 9 10 6 C 0.000000 7 C 1.547446 0.000000 8 H 2.200797 1.094884 0.000000 9 H 2.196981 1.094890 1.765156 0.000000 10 H 2.186545 1.096588 1.774230 1.769791 0.000000 11 C 1.549147 2.517154 3.488476 2.746446 2.776497 12 H 2.195294 3.480987 4.348602 3.729507 3.810518 13 H 2.174214 2.814117 3.820779 3.173512 2.628746 14 H 2.219922 2.725475 3.749024 2.501216 3.046411 15 C 2.531039 3.066698 3.401361 2.788699 4.077591 16 C 3.847761 4.215326 4.350402 3.795215 5.266250 17 C 4.908163 5.071323 5.320261 4.374539 6.036235 18 C 6.303087 6.424382 6.522017 5.734672 7.421703 19 H 6.504084 6.458255 6.378126 5.798056 7.476610 20 H 6.639728 6.978264 7.068882 6.405394 8.008571 21 H 7.047570 7.087892 7.263007 6.288303 8.021896 22 O 4.958514 5.022004 5.471320 4.178995 5.847535 23 H 4.402449 4.807946 4.731875 4.534400 5.896721 24 H 2.609370 2.952184 3.561908 2.413391 3.812096 25 C 3.973721 4.902747 4.737251 5.190329 5.879211 26 H 4.644025 5.695873 5.512066 6.107801 6.595431 27 H 4.263747 5.249910 5.254263 5.356275 6.251731 28 H 4.529352 5.165677 4.801523 5.382588 6.188106 29 H 3.933360 4.653210 4.181827 5.398907 5.345756 30 H 3.582090 4.770453 4.686586 5.550343 5.347159 31 H 2.790018 2.904056 2.332187 3.879964 3.284242 32 H 3.509967 4.133400 3.885937 5.179851 4.294657 33 H 2.168772 3.457018 3.887789 4.302415 3.633653 34 H 2.164153 2.633816 3.012326 3.644477 2.365758 11 12 13 14 15 11 C 0.000000 12 H 1.095408 0.000000 13 H 1.096512 1.771558 0.000000 14 H 1.092874 1.771246 1.761224 0.000000 15 C 2.982090 3.197460 4.032633 2.792678 0.000000 16 C 4.308404 4.428815 5.366817 3.998106 1.355443 17 C 5.055503 5.212751 6.066811 4.446269 2.455781 18 C 6.549966 6.652300 7.575268 5.966329 3.802994 19 H 6.975649 7.181654 7.981769 6.455114 4.106408 20 H 6.882897 6.821457 7.951688 6.403735 4.114700 21 H 7.133459 7.256779 8.114871 6.422680 4.596957 22 O 4.791650 5.022066 5.705786 3.972661 2.821587 23 H 5.084889 5.136399 6.142184 4.928267 2.152002 24 H 2.576856 2.943663 3.565956 2.025218 1.087522 25 C 4.901222 4.686696 5.842995 5.286399 3.056917 26 H 5.537668 5.188165 6.404741 6.055654 4.068272 27 H 4.898790 4.569127 5.924541 5.121842 2.813007 28 H 5.612218 5.552477 6.551699 5.906172 3.413428 29 H 5.255395 5.265340 5.836386 5.984859 4.533148 30 H 4.515555 4.230001 5.037031 5.393002 4.494667 31 H 4.254151 4.718901 4.515143 4.986417 4.407147 32 H 4.643710 4.812515 4.728565 5.608714 5.405344 33 H 2.558093 2.445117 2.670615 3.635050 4.217779 34 H 2.798157 3.308335 2.492737 3.735149 4.680513 16 17 18 19 20 16 C 0.000000 17 C 1.485730 0.000000 18 C 2.554183 1.521234 0.000000 19 H 2.834578 2.164580 1.097113 0.000000 20 H 2.821761 2.166223 1.096933 1.762118 0.000000 21 H 3.470508 2.148466 1.090862 1.787774 1.788717 22 O 2.383938 1.226648 2.395685 3.109781 3.122692 23 H 1.082306 2.197700 2.677706 2.696812 2.680970 24 H 2.029559 2.509822 4.016640 4.449614 4.485616 25 C 3.099961 4.520769 5.165512 5.209507 4.900098 26 H 4.157945 5.543726 6.115811 6.170989 5.728850 27 H 2.615747 3.881153 4.471758 4.697117 4.085790 28 H 3.161554 4.524547 4.944359 4.765776 4.720793 29 H 5.069406 6.550656 7.366539 7.222780 7.305803 30 H 5.259803 6.698638 7.683325 7.786258 7.543029 31 H 5.334671 6.652083 7.749950 7.597063 8.016927 32 H 6.415844 7.793656 8.931086 8.901407 9.051230 33 H 5.448092 6.640678 7.971458 8.238071 8.084851 34 H 5.969056 7.067859 8.448622 8.586244 8.767383 21 22 23 24 25 21 H 0.000000 22 O 2.518058 0.000000 23 H 3.741070 3.308553 0.000000 24 H 4.595616 2.361939 3.035321 0.000000 25 C 6.216622 5.409505 2.562330 4.108439 0.000000 26 H 7.164264 6.426860 3.586027 5.081001 1.095922 27 H 5.481864 4.777552 2.139871 3.795994 1.092141 28 H 6.031364 5.543881 2.356424 4.500680 1.099279 29 H 8.409472 7.273838 4.700237 5.429780 2.617504 30 H 8.670227 7.262571 5.107439 5.247445 2.832617 31 H 8.663219 7.053386 5.375282 4.936787 4.188179 32 H 9.866052 8.173380 6.437302 5.922866 4.677548 33 H 8.777661 6.765428 5.800740 4.443111 4.414005 34 H 9.202127 7.074808 6.404490 4.731501 5.412082 26 27 28 29 30 26 H 0.000000 27 H 1.773980 0.000000 28 H 1.759445 1.766864 0.000000 29 H 2.490255 3.676949 2.808255 0.000000 30 H 2.508066 3.599584 3.581690 1.746024 0.000000 31 H 4.531983 5.048528 4.364699 2.440838 3.060090 32 H 4.654296 5.541528 5.119558 2.578642 2.424749 33 H 4.594847 4.837744 5.224891 3.723012 2.596725 34 H 5.767857 5.941119 5.981987 4.312156 3.800917 31 32 33 34 31 H 0.000000 32 H 1.759635 0.000000 33 H 3.060361 2.513790 0.000000 34 H 2.556312 2.491669 1.758603 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 2.937822 -0.675308 -0.210354 2 6 0 3.278207 0.589206 0.570706 3 6 0 2.442645 1.739671 0.017647 4 6 0 0.978729 1.401534 -0.167615 5 6 0 0.506139 0.122264 -0.124637 6 6 0 1.460559 -1.101682 -0.043214 7 6 0 1.273511 -1.817843 1.315725 8 1 0 1.428998 -1.134712 2.157109 9 1 0 0.264823 -2.232627 1.412088 10 1 0 1.985649 -2.646050 1.412871 11 6 0 1.157958 -2.107331 -1.182055 12 1 0 1.149262 -1.607362 -2.156670 13 1 0 1.940053 -2.875524 -1.205443 14 1 0 0.203137 -2.624227 -1.057513 15 6 0 -0.916395 -0.237122 -0.136953 16 6 0 -2.047562 0.472938 0.094346 17 6 0 -3.365384 -0.211296 0.043728 18 6 0 -4.582127 0.645637 0.358934 19 1 0 -4.508800 1.058033 1.372941 20 1 0 -4.642105 1.498780 -0.327950 21 1 0 -5.486432 0.041436 0.274351 22 8 0 -3.485306 -1.400199 -0.233389 23 1 0 -2.051704 1.521455 0.362637 24 1 0 -1.127542 -1.288423 -0.318303 25 6 0 0.126524 2.622690 -0.417194 26 1 0 0.730759 3.406035 -0.888699 27 1 0 -0.728261 2.412213 -1.063580 28 1 0 -0.263977 3.048759 0.517893 29 1 0 2.507495 2.622075 0.670143 30 1 0 2.853364 2.071438 -0.950281 31 1 0 3.059277 0.449680 1.636541 32 1 0 4.346157 0.822538 0.495827 33 1 0 3.137061 -0.489211 -1.275201 34 1 0 3.581483 -1.512854 0.083965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1139747 0.4033879 0.3242073 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 906.9730952898 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= 1.28D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513767/Gau-21255.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999977 0.002054 -0.001155 -0.006392 Ang= 0.78 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) = -582.634440638 A.U. after 12 cycles NFock= 12 Conv=0.90D-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 0.000501084 0.000147275 0.000281990 2 6 0.000440228 0.000345709 -0.000053895 3 6 0.000593687 -0.000199706 -0.000195075 4 6 0.000117016 0.001169520 -0.001953176 5 6 -0.000358804 0.001058522 0.000584955 6 6 0.000662428 0.000645454 0.000794796 7 6 0.000324413 -0.000233476 0.000132482 8 1 -0.000553877 -0.000216188 0.000300903 9 1 0.000373604 0.000552891 0.000293190 10 1 -0.000161290 0.000321343 -0.000657624 11 6 -0.000502433 -0.000497634 0.000628286 12 1 0.000175514 -0.000419917 -0.000105000 13 1 -0.000238892 0.000087656 -0.000297114 14 1 0.000195163 0.000467479 -0.000335091 15 6 0.001167507 -0.000597208 0.000246868 16 6 -0.002464252 -0.000653355 -0.000321595 17 6 -0.000708837 0.000287122 -0.002108689 18 6 -0.000743361 -0.000559352 -0.000310511 19 1 -0.000181833 0.000275939 0.000293459 20 1 0.000382827 -0.000234669 -0.000024652 21 1 0.000362830 0.000450213 -0.000032219 22 8 0.000900505 -0.000481052 0.002517498 23 1 0.000406196 -0.000278952 0.001100194 24 1 0.000355880 -0.000933191 -0.000778134 25 6 -0.000452835 0.000653660 -0.000661951 26 1 0.000321313 -0.000295846 0.000209493 27 1 0.000621798 -0.000086368 -0.000492796 28 1 -0.000336440 0.000253726 0.000317473 29 1 -0.000313454 0.000035559 0.000514114 30 1 0.000079071 -0.000279319 -0.000069750 31 1 -0.000343901 0.000220164 0.000154910 32 1 -0.000194929 -0.000541844 0.000124808 33 1 0.000052153 -0.000432962 -0.000155463 34 1 -0.000478081 -0.000031192 0.000057317 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517498 RMS 0.000641136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003467155 RMS 0.000655542 Search for a local minimum. Step number 5 out of a maximum of 192 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 4 5 DE= -8.85D-04 DEPred=-6.55D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 8.4853D-01 1.3550D+00 Trust test= 1.35D+00 RLast= 4.52D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00267 0.00374 0.00476 0.00541 Eigenvalues --- 0.00665 0.00976 0.01316 0.01348 0.01686 Eigenvalues --- 0.02151 0.02604 0.02723 0.02779 0.02875 Eigenvalues --- 0.02999 0.03278 0.04246 0.04703 0.04864 Eigenvalues --- 0.05190 0.05214 0.05346 0.05382 0.05463 Eigenvalues --- 0.05587 0.05821 0.06805 0.06878 0.07180 Eigenvalues --- 0.07211 0.07227 0.07703 0.07839 0.08392 Eigenvalues --- 0.09708 0.09888 0.12099 0.13312 0.15635 Eigenvalues --- 0.15906 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16077 0.16188 0.16321 0.18911 Eigenvalues --- 0.21730 0.22634 0.22993 0.24942 0.25050 Eigenvalues --- 0.25347 0.26905 0.27509 0.27654 0.27906 Eigenvalues --- 0.28609 0.29210 0.29839 0.30207 0.30817 Eigenvalues --- 0.31852 0.31938 0.31967 0.31985 0.32034 Eigenvalues --- 0.32084 0.32126 0.32144 0.32148 0.32161 Eigenvalues --- 0.32173 0.32186 0.32193 0.32236 0.32255 Eigenvalues --- 0.32285 0.32309 0.32804 0.33927 0.33951 Eigenvalues --- 0.41122 0.47036 0.53467 0.56513 0.68140 Eigenvalues --- 0.98649 RFO step: Lambda=-7.75549764D-04 EMin= 2.25661079D-03 Quartic linear search produced a step of -0.13565. Iteration 1 RMS(Cart)= 0.04096173 RMS(Int)= 0.00131312 Iteration 2 RMS(Cart)= 0.00156784 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88139 0.00038 0.00004 0.00026 0.00030 2.88169 R2 2.92269 0.00042 -0.00015 0.00258 0.00242 2.92511 R3 2.07718 0.00042 -0.00070 0.00266 0.00196 2.07914 R4 2.07216 0.00043 -0.00094 0.00366 0.00272 2.07489 R5 2.88306 0.00032 -0.00009 0.00016 0.00007 2.88313 R6 2.07302 0.00039 -0.00076 0.00318 0.00242 2.07544 R7 2.07058 0.00057 -0.00099 0.00379 0.00280 2.07338 R8 2.86074 0.00023 -0.00028 0.00049 0.00020 2.86094 R9 2.07749 0.00049 -0.00082 0.00335 0.00253 2.08002 R10 2.08354 0.00030 -0.00060 0.00270 0.00210 2.08564 R11 2.57843 -0.00262 0.00009 -0.00544 -0.00536 2.57308 R12 2.85328 -0.00010 -0.00035 0.00008 -0.00026 2.85301 R13 2.93705 -0.00116 -0.00016 -0.00346 -0.00362 2.93342 R14 2.77276 -0.00257 0.00349 -0.00443 -0.00093 2.77182 R15 2.92425 0.00034 0.00003 0.00045 0.00048 2.92473 R16 2.92746 0.00009 -0.00006 0.00097 0.00091 2.92837 R17 2.06903 0.00034 -0.00079 0.00277 0.00198 2.07101 R18 2.06904 0.00046 -0.00077 0.00286 0.00209 2.07113 R19 2.07225 0.00036 -0.00074 0.00267 0.00193 2.07418 R20 2.07002 0.00042 -0.00084 0.00298 0.00215 2.07217 R21 2.07211 0.00030 -0.00070 0.00259 0.00189 2.07400 R22 2.06523 0.00060 -0.00089 0.00315 0.00226 2.06750 R23 2.56142 -0.00179 -0.00006 -0.00477 -0.00483 2.55659 R24 2.05512 0.00035 -0.00033 0.00104 0.00070 2.05582 R25 2.80762 -0.00038 0.00332 -0.00019 0.00314 2.81076 R26 2.04526 0.00119 -0.00076 0.00371 0.00295 2.04821 R27 2.87472 -0.00020 -0.00050 -0.00203 -0.00253 2.87219 R28 2.31803 -0.00272 0.00031 -0.00494 -0.00463 2.31340 R29 2.07324 0.00043 -0.00077 0.00293 0.00216 2.07541 R30 2.07290 0.00042 -0.00077 0.00290 0.00213 2.07503 R31 2.06143 0.00044 -0.00105 0.00365 0.00259 2.06403 R32 2.07099 0.00043 -0.00073 0.00248 0.00175 2.07275 R33 2.06385 0.00075 -0.00119 0.00414 0.00295 2.06680 R34 2.07734 0.00041 -0.00059 0.00300 0.00242 2.07975 A1 1.96762 -0.00028 0.00087 0.00169 0.00253 1.97016 A2 1.89165 0.00005 0.00072 -0.00081 -0.00010 1.89155 A3 1.94433 -0.00005 0.00052 -0.00469 -0.00418 1.94015 A4 1.90127 0.00005 -0.00067 0.00093 0.00027 1.90155 A5 1.89768 0.00030 -0.00168 0.00355 0.00188 1.89956 A6 1.85765 -0.00006 0.00020 -0.00073 -0.00053 1.85712 A7 1.89380 0.00007 0.00089 0.00194 0.00282 1.89662 A8 1.92588 -0.00006 -0.00018 0.00052 0.00034 1.92622 A9 1.93819 -0.00003 0.00004 -0.00289 -0.00284 1.93534 A10 1.91646 -0.00003 -0.00069 0.00200 0.00131 1.91777 A11 1.92671 0.00004 0.00007 -0.00120 -0.00112 1.92559 A12 1.86293 0.00000 -0.00018 -0.00038 -0.00056 1.86237 A13 1.98837 -0.00064 0.00048 -0.00197 -0.00149 1.98688 A14 1.93671 -0.00016 0.00175 -0.00584 -0.00408 1.93263 A15 1.91892 0.00023 -0.00001 0.00114 0.00113 1.92004 A16 1.88490 0.00048 -0.00083 0.00330 0.00248 1.88737 A17 1.89653 0.00015 0.00009 0.00186 0.00195 1.89848 A18 1.83128 -0.00002 -0.00170 0.00197 0.00027 1.83155 A19 2.14183 0.00036 -0.00067 0.00125 0.00057 2.14240 A20 1.96642 0.00107 0.00103 -0.00009 0.00094 1.96736 A21 2.17487 -0.00144 -0.00036 -0.00124 -0.00160 2.17327 A22 2.12621 0.00094 0.00136 0.00260 0.00394 2.13015 A23 2.17144 -0.00305 0.00060 -0.00964 -0.00903 2.16242 A24 1.98549 0.00212 -0.00198 0.00705 0.00509 1.99058 A25 1.94312 -0.00033 -0.00085 0.00076 -0.00009 1.94303 A26 1.91553 0.00046 0.00085 0.00095 0.00181 1.91733 A27 1.86094 -0.00010 0.00114 -0.00336 -0.00221 1.85873 A28 1.91371 -0.00025 0.00004 -0.00322 -0.00318 1.91053 A29 1.93131 0.00034 -0.00145 0.00531 0.00386 1.93517 A30 1.89815 -0.00010 0.00032 -0.00042 -0.00010 1.89805 A31 1.94866 0.00009 -0.00005 -0.00038 -0.00043 1.94823 A32 1.94333 -0.00001 -0.00078 0.00065 -0.00013 1.94320 A33 1.92712 0.00024 -0.00064 0.00158 0.00094 1.92806 A34 1.87503 -0.00007 0.00040 -0.00047 -0.00007 1.87496 A35 1.88696 -0.00013 0.00028 -0.00034 -0.00007 1.88690 A36 1.88007 -0.00014 0.00087 -0.00114 -0.00026 1.87981 A37 1.93835 0.00006 -0.00001 -0.00023 -0.00024 1.93811 A38 1.90831 0.00016 -0.00070 0.00150 0.00080 1.90911 A39 1.97569 0.00002 -0.00081 0.00136 0.00055 1.97623 A40 1.88225 -0.00009 0.00008 -0.00040 -0.00033 1.88192 A41 1.88634 -0.00001 0.00029 0.00055 0.00084 1.88718 A42 1.86945 -0.00015 0.00125 -0.00297 -0.00172 1.86773 A43 2.31766 -0.00347 0.00111 -0.01284 -0.01173 2.30594 A44 2.01132 0.00131 -0.00083 0.00358 0.00275 2.01407 A45 1.95286 0.00215 -0.00038 0.00924 0.00885 1.96172 A46 2.08651 0.00088 -0.00264 0.00500 0.00237 2.08887 A47 2.15676 -0.00060 0.00164 -0.00122 0.00042 2.15718 A48 2.03892 -0.00027 0.00093 -0.00375 -0.00281 2.03610 A49 2.02969 -0.00041 0.00012 -0.00182 -0.00170 2.02799 A50 2.14216 0.00022 -0.00175 0.00283 0.00108 2.14324 A51 2.11133 0.00019 0.00163 -0.00102 0.00062 2.11195 A52 1.92815 -0.00007 -0.00010 -0.00170 -0.00180 1.92635 A53 1.93062 -0.00012 -0.00001 -0.00216 -0.00217 1.92845 A54 1.91238 0.00053 -0.00127 0.00625 0.00498 1.91736 A55 1.86508 0.00009 -0.00130 0.00165 0.00035 1.86543 A56 1.91269 -0.00023 0.00132 -0.00207 -0.00075 1.91194 A57 1.91442 -0.00022 0.00140 -0.00218 -0.00078 1.91364 A58 1.91561 0.00033 -0.00063 0.00316 0.00253 1.91814 A59 1.96461 0.00009 -0.00003 0.00074 0.00072 1.96533 A60 1.95343 -0.00047 0.00027 -0.00354 -0.00326 1.95017 A61 1.89087 -0.00024 0.00298 -0.00475 -0.00176 1.88911 A62 1.85958 0.00001 -0.00007 -0.00058 -0.00064 1.85894 A63 1.87561 0.00028 -0.00246 0.00480 0.00234 1.87796 D1 -1.09740 0.00023 0.00170 0.00714 0.00884 -1.08856 D2 1.00299 0.00020 0.00131 0.01112 0.01243 1.01542 D3 3.06515 0.00015 0.00100 0.00917 0.01017 3.07532 D4 1.00860 0.00014 0.00191 0.00883 0.01073 1.01934 D5 3.10899 0.00011 0.00152 0.01281 0.01432 3.12332 D6 -1.11203 0.00006 0.00121 0.01086 0.01207 -1.09996 D7 3.04671 0.00008 0.00289 0.00477 0.00766 3.05437 D8 -1.13608 0.00005 0.00250 0.00875 0.01125 -1.12484 D9 0.92608 -0.00000 0.00219 0.00679 0.00899 0.93507 D10 0.74799 -0.00019 -0.00085 -0.00903 -0.00988 0.73811 D11 -1.37407 0.00003 -0.00091 -0.00612 -0.00704 -1.38110 D12 2.85610 -0.00003 -0.00239 -0.00424 -0.00663 2.84947 D13 -1.35250 -0.00011 -0.00185 -0.00973 -0.01159 -1.36408 D14 2.80863 0.00011 -0.00191 -0.00682 -0.00874 2.79989 D15 0.75561 0.00005 -0.00339 -0.00494 -0.00833 0.74728 D16 2.91300 -0.00023 -0.00083 -0.01129 -0.01212 2.90088 D17 0.79094 -0.00001 -0.00089 -0.00839 -0.00928 0.78167 D18 -1.26208 -0.00007 -0.00237 -0.00650 -0.00886 -1.27094 D19 0.81814 -0.00011 -0.00235 0.00263 0.00028 0.81842 D20 2.94986 -0.00006 -0.00173 0.00107 -0.00066 2.94920 D21 -1.31531 -0.00003 -0.00279 0.00074 -0.00205 -1.31736 D22 -1.28809 -0.00006 -0.00227 -0.00041 -0.00268 -1.29077 D23 0.84363 -0.00001 -0.00165 -0.00197 -0.00362 0.84001 D24 2.86165 0.00001 -0.00271 -0.00230 -0.00501 2.85664 D25 2.94580 -0.00007 -0.00168 -0.00044 -0.00212 2.94368 D26 -1.20567 -0.00002 -0.00106 -0.00200 -0.00306 -1.20872 D27 0.81235 0.00000 -0.00212 -0.00233 -0.00445 0.80791 D28 -0.23491 -0.00014 0.00162 -0.01092 -0.00930 -0.24421 D29 2.91883 -0.00010 0.00038 -0.00335 -0.00295 2.91588 D30 -2.39491 0.00014 -0.00036 -0.00450 -0.00486 -2.39977 D31 0.75883 0.00018 -0.00160 0.00307 0.00148 0.76031 D32 1.91081 -0.00016 0.00200 -0.00941 -0.00742 1.90339 D33 -1.21864 -0.00012 0.00076 -0.00184 -0.00107 -1.21971 D34 -0.12440 0.00023 -0.00040 0.00956 0.00916 -0.11524 D35 3.00682 0.00022 -0.00220 0.01195 0.00976 3.01659 D36 3.00357 0.00021 0.00099 0.00108 0.00208 3.00565 D37 -0.14839 0.00020 -0.00081 0.00347 0.00268 -0.14571 D38 0.47967 -0.00005 -0.01027 0.00009 -0.01019 0.46948 D39 2.58713 -0.00007 -0.00693 -0.00325 -0.01018 2.57694 D40 -1.58126 0.00001 -0.00995 0.00096 -0.00900 -1.59026 D41 -2.64951 -0.00003 -0.01154 0.00781 -0.00373 -2.65324 D42 -0.54205 -0.00005 -0.00820 0.00447 -0.00372 -0.54577 D43 1.57275 0.00004 -0.01121 0.00868 -0.00254 1.57021 D44 -0.13253 -0.00014 0.00006 0.00068 0.00075 -0.13178 D45 1.99059 0.00005 0.00060 0.00020 0.00080 1.99139 D46 -2.19882 -0.00002 0.00011 0.00095 0.00106 -2.19775 D47 3.01841 -0.00010 0.00165 -0.00138 0.00028 3.01869 D48 -1.14166 0.00009 0.00219 -0.00186 0.00033 -1.14133 D49 0.95212 0.00002 0.00170 -0.00111 0.00059 0.95271 D50 -0.28665 -0.00098 -0.00489 -0.04797 -0.05285 -0.33950 D51 2.91625 -0.00099 -0.00283 -0.04779 -0.05062 2.86563 D52 2.84532 -0.00099 -0.00651 -0.04577 -0.05229 2.79304 D53 -0.23497 -0.00100 -0.00446 -0.04559 -0.05006 -0.28503 D54 1.16006 -0.00046 -0.01720 -0.09343 -0.11063 1.04943 D55 -3.02740 -0.00050 -0.01725 -0.09384 -0.11110 -3.13850 D56 -0.93976 -0.00052 -0.01708 -0.09381 -0.11090 -1.05066 D57 -0.97953 -0.00019 -0.01672 -0.09289 -0.10961 -1.08914 D58 1.11620 -0.00022 -0.01678 -0.09331 -0.11008 1.00612 D59 -3.07935 -0.00025 -0.01661 -0.09327 -0.10988 3.09396 D60 -3.09344 -0.00039 -0.01517 -0.09717 -0.11233 3.07742 D61 -0.99771 -0.00042 -0.01522 -0.09758 -0.11280 -1.11051 D62 1.08993 -0.00045 -0.01505 -0.09755 -0.11260 0.97733 D63 -1.20818 0.00033 0.00781 0.01152 0.01932 -1.18885 D64 0.86686 0.00036 0.00745 0.01183 0.01928 0.88614 D65 2.94937 0.00029 0.00802 0.00999 0.01801 2.96737 D66 0.90747 0.00006 0.00664 0.01342 0.02006 0.92754 D67 2.98251 0.00009 0.00628 0.01373 0.02002 3.00253 D68 -1.21817 0.00002 0.00686 0.01189 0.01875 -1.19942 D69 3.01055 -0.00010 0.00600 0.01245 0.01845 3.02900 D70 -1.19759 -0.00007 0.00564 0.01276 0.01840 -1.17919 D71 0.88491 -0.00014 0.00621 0.01092 0.01714 0.90205 D72 -3.10716 0.00001 0.00154 0.00071 0.00225 -3.10491 D73 -0.01532 0.00004 0.00000 0.00152 0.00153 -0.01379 D74 -0.02532 0.00001 -0.00048 0.00041 -0.00007 -0.02539 D75 3.06652 0.00004 -0.00202 0.00122 -0.00079 3.06573 D76 3.10818 -0.00004 -0.00080 -0.00197 -0.00276 3.10542 D77 -0.03209 -0.00001 -0.00065 -0.00077 -0.00143 -0.03352 D78 0.01303 -0.00005 0.00060 -0.00277 -0.00217 0.01086 D79 -3.12724 -0.00003 0.00074 -0.00158 -0.00084 -3.12807 D80 -1.04874 0.00004 0.00116 0.00427 0.00543 -1.04331 D81 1.01278 0.00003 -0.00051 0.00390 0.00339 1.01617 D82 3.12548 0.00002 0.00040 0.00388 0.00428 3.12976 D83 2.09156 0.00001 0.00102 0.00310 0.00412 2.09568 D84 -2.13011 0.00001 -0.00066 0.00274 0.00208 -2.12802 D85 -0.01741 0.00000 0.00026 0.00272 0.00297 -0.01444 Item Value Threshold Converged? Maximum Force 0.003467 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.166024 0.001800 NO RMS Displacement 0.040949 0.001200 NO Predicted change in Energy=-4.558518D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069837 0.004549 0.007456 2 6 0 -0.034413 -0.066304 1.530320 3 6 0 1.421783 -0.109812 1.983442 4 6 0 2.303446 0.919815 1.309223 5 6 0 1.916156 1.608331 0.200193 6 6 0 0.596867 1.284959 -0.551166 7 6 0 -0.375695 2.482207 -0.424286 8 1 0 -0.651095 2.669963 0.619731 9 1 0 0.071694 3.402699 -0.816385 10 1 0 -1.296094 2.290782 -0.990823 11 6 0 0.867753 1.020320 -2.053809 12 1 0 1.640464 0.253529 -2.185559 13 1 0 -0.051230 0.656723 -2.531096 14 1 0 1.179721 1.915365 -2.600220 15 6 0 2.681607 2.714373 -0.384800 16 6 0 3.645070 3.518350 0.120838 17 6 0 4.213456 4.605569 -0.720126 18 6 0 5.255589 5.491372 -0.057253 19 1 0 4.829067 5.990193 0.823330 20 1 0 6.102950 4.889267 0.296561 21 1 0 5.609720 6.242363 -0.766887 22 8 0 3.872017 4.793655 -1.880603 23 1 0 4.009664 3.450166 1.139263 24 1 0 2.402604 2.989458 -1.399687 25 6 0 3.645558 1.069967 1.984155 26 1 0 3.915360 0.135292 2.490779 27 1 0 4.444316 1.320757 1.280396 28 1 0 3.627049 1.851519 2.758790 29 1 0 1.495657 0.035859 3.071954 30 1 0 1.844170 -1.113065 1.801314 31 1 0 -0.534931 0.809142 1.965394 32 1 0 -0.573161 -0.950455 1.893419 33 1 0 0.455155 -0.875499 -0.393054 34 1 0 -1.100072 -0.051436 -0.368107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524923 0.000000 3 C 2.478412 1.525686 0.000000 4 C 2.857408 2.546939 1.513946 0.000000 5 C 2.559968 2.894539 2.525152 1.361614 0.000000 6 C 1.547903 2.560666 3.008340 2.550841 1.552300 7 C 2.533523 3.229840 3.968204 3.553015 2.531050 8 H 2.795921 2.949004 3.726081 3.502532 2.809600 9 H 3.499453 4.189542 4.690363 3.957731 2.766809 10 H 2.779772 3.674759 4.689985 4.486251 3.493252 11 C 2.481870 3.852354 4.228893 3.658046 2.554492 12 H 2.792210 4.088430 4.190514 3.618975 2.757410 13 H 2.621054 4.125306 4.810239 4.512401 3.498015 14 H 3.465918 4.739461 5.016960 4.187794 2.911858 15 C 3.881682 4.333198 3.895092 2.496629 1.466786 16 C 5.114703 5.326816 4.644982 3.156675 2.577521 17 C 6.328141 6.703379 6.110445 4.620734 3.886903 18 C 7.646541 7.835322 7.087719 5.610841 5.127972 19 H 7.777715 7.799642 7.082761 5.685383 5.298497 20 H 7.877014 7.984175 7.053345 5.587330 5.320063 21 H 8.471559 8.771127 8.090319 6.600848 6.004325 22 O 6.483712 7.107305 6.706599 5.257569 4.278013 23 H 5.458534 5.373364 4.481429 3.056589 2.942275 24 H 4.123434 4.884841 4.691806 3.410491 2.168816 25 C 4.341270 3.878049 2.517351 1.509750 2.542280 26 H 4.697423 4.069868 2.556442 2.147049 3.378379 27 H 4.871382 4.695254 3.417091 2.178282 2.764259 28 H 4.964686 4.312016 3.051423 2.172842 3.087509 29 H 3.441352 2.174440 1.100699 2.130991 3.300984 30 H 2.851388 2.167537 1.103675 2.141423 3.158285 31 H 2.167303 1.098277 2.161835 2.915337 3.124494 32 H 2.173068 1.097184 2.166699 3.480526 3.951088 33 H 1.100231 2.143324 2.677382 3.088216 2.942087 34 H 1.097983 2.177126 3.448615 3.916721 3.489330 6 7 8 9 10 6 C 0.000000 7 C 1.547700 0.000000 8 H 2.201510 1.095933 0.000000 9 H 2.197947 1.095995 1.766849 0.000000 10 H 2.188214 1.097608 1.775862 1.771337 0.000000 11 C 1.549628 2.517661 3.489417 2.800118 2.725114 12 H 2.196402 3.483387 4.354314 3.775309 3.768444 13 H 2.175967 2.806478 3.786909 3.239712 2.567543 14 H 2.221655 2.734102 3.780130 2.573316 2.976702 15 C 2.533189 3.066358 3.481085 2.733442 4.045837 16 C 3.838120 4.187756 4.407458 3.696049 5.211316 17 C 4.912710 5.065224 5.404225 4.313973 5.982196 18 C 6.296154 6.395400 6.580849 5.640178 7.351183 19 H 6.476109 6.399380 6.410738 5.658303 7.382032 20 H 6.635256 6.948841 7.116661 6.310672 7.947033 21 H 7.053446 7.076817 7.340474 6.223815 7.959612 22 O 4.980458 5.050416 5.587511 4.184468 5.810805 23 H 4.380965 4.755313 4.754083 4.397092 5.833739 24 H 2.624118 2.987918 3.674943 2.438064 3.786250 25 C 3.970969 4.895456 4.783605 5.104623 5.895830 26 H 4.646242 5.693748 5.547783 6.032169 6.627741 27 H 4.261311 5.242844 5.312255 5.277386 6.249136 28 H 4.523141 5.152834 4.852622 5.275280 6.204022 29 H 3.936379 4.659428 4.190519 5.336897 5.420767 30 H 3.583357 4.775675 4.683352 5.512363 5.407723 31 H 2.800079 2.921485 2.299339 3.851341 3.393206 32 H 3.513124 4.146555 3.838721 5.168058 4.398534 33 H 2.170866 3.459115 3.849652 4.316160 3.667361 34 H 2.167732 2.635759 2.929747 3.674920 2.431499 11 12 13 14 15 11 C 0.000000 12 H 1.096544 0.000000 13 H 1.097514 1.773074 0.000000 14 H 1.094072 1.773676 1.761874 0.000000 15 C 2.990898 3.222184 4.038429 2.793235 0.000000 16 C 4.322353 4.471797 5.374412 4.006453 1.352889 17 C 5.081974 5.263843 6.087738 4.469397 2.456752 18 C 6.574926 6.710724 7.593159 5.988924 3.800578 19 H 6.976359 7.220105 7.969654 6.453112 4.099044 20 H 6.921002 6.896721 7.986489 6.440001 4.110961 21 H 7.170227 7.323507 8.146053 6.458244 4.600712 22 O 4.826351 5.068093 5.738399 4.006353 2.824521 23 H 5.096220 5.185174 6.145382 4.934361 2.151254 24 H 2.580920 2.946822 3.569740 2.022474 1.087893 25 C 4.901410 4.698243 5.850172 5.273665 3.040595 26 H 5.542965 5.201660 6.420667 6.047367 4.054967 27 H 4.898876 4.584038 5.931134 5.105910 2.796817 28 H 5.609431 5.562974 6.552875 5.891729 3.394191 29 H 5.257078 5.264010 5.845725 5.983804 4.531011 30 H 4.512948 4.219507 5.049205 5.383900 4.486611 31 H 4.262172 4.719265 4.524999 5.000859 4.415816 32 H 4.641206 4.794557 4.736219 5.610553 5.405068 33 H 2.553913 2.427496 2.678685 3.631184 4.224256 34 H 2.804030 3.302526 2.506008 3.748078 4.685197 16 17 18 19 20 16 C 0.000000 17 C 1.487390 0.000000 18 C 2.553097 1.519897 0.000000 19 H 2.829373 2.162965 1.098258 0.000000 20 H 2.819834 2.164329 1.098059 1.764172 0.000000 21 H 3.473925 2.151937 1.092235 1.789358 1.790270 22 O 2.384046 1.224199 2.392840 3.107878 3.118692 23 H 1.083866 2.198594 2.674042 2.687559 2.676379 24 H 2.033579 2.520477 4.025074 4.453531 4.492113 25 C 3.076772 4.487329 5.129168 5.191997 4.844976 26 H 4.139415 5.512001 6.080812 6.155901 5.674541 27 H 2.610131 3.852970 4.454379 4.707502 4.056262 28 H 3.120487 4.475659 4.881677 4.724349 4.628236 29 H 5.045473 6.530586 7.327458 7.184847 7.244689 30 H 5.245688 6.683858 7.662287 7.766746 7.511956 31 H 5.311741 6.646206 7.716508 7.544539 7.968304 32 H 6.395759 7.785353 8.903739 8.860121 9.012367 33 H 5.453948 6.653865 7.980850 8.230943 8.099733 34 H 5.958088 7.074264 8.438826 8.548421 8.759900 21 22 23 24 25 21 H 0.000000 22 O 2.521652 0.000000 23 H 3.740315 3.308096 0.000000 24 H 4.611661 2.376043 3.039927 0.000000 25 C 6.178984 5.371544 2.551815 4.084087 0.000000 26 H 7.125978 6.388365 3.581044 5.056721 1.096850 27 H 5.456349 4.730799 2.177894 3.759787 1.093703 28 H 5.970000 5.499103 2.307582 4.481864 1.100557 29 H 8.377524 7.267154 4.659722 5.435244 2.621977 30 H 8.653170 7.249691 5.094188 5.233446 2.836205 31 H 8.645345 7.077374 5.320793 4.970580 4.188660 32 H 9.850984 8.185209 6.398163 5.934867 4.678454 33 H 8.796207 6.784324 5.804644 4.443395 4.428841 34 H 9.208271 7.105225 6.375169 4.751835 5.414027 26 27 28 29 30 26 H 0.000000 27 H 1.774866 0.000000 28 H 1.760792 1.770673 0.000000 29 H 2.490505 3.681743 2.817361 0.000000 30 H 2.514674 3.599390 3.589453 1.748146 0.000000 31 H 4.531577 5.052115 4.363267 2.438387 3.062992 32 H 4.656447 5.541595 5.122663 2.577163 2.424543 33 H 4.616406 4.851534 5.237523 3.730884 2.607882 34 H 5.776042 5.944806 5.978662 4.310389 3.808150 31 32 33 34 31 H 0.000000 32 H 1.761483 0.000000 33 H 3.062770 2.508189 0.000000 34 H 2.550531 2.490055 1.760237 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 2.946170 -0.661400 -0.188241 2 6 0 3.267477 0.618115 0.576607 3 6 0 2.422427 1.753211 0.006373 4 6 0 0.963078 1.395796 -0.179606 5 6 0 0.506985 0.113687 -0.133035 6 6 0 1.469714 -1.099997 -0.034252 7 6 0 1.270636 -1.806663 1.328234 8 1 0 1.518082 -1.145189 2.166262 9 1 0 0.232155 -2.130744 1.461403 10 1 0 1.909365 -2.696709 1.395958 11 6 0 1.192579 -2.118471 -1.168824 12 1 0 1.211182 -1.629503 -2.150137 13 1 0 1.972288 -2.890845 -1.163462 14 1 0 0.232436 -2.632120 -1.062597 15 6 0 -0.913604 -0.250647 -0.158528 16 6 0 -2.036300 0.455132 0.109315 17 6 0 -3.362135 -0.215367 0.039161 18 6 0 -4.565881 0.638539 0.402379 19 1 0 -4.475229 1.008697 1.432397 20 1 0 -4.622426 1.520330 -0.249527 21 1 0 -5.481032 0.050383 0.304657 22 8 0 -3.495984 -1.387578 -0.287443 23 1 0 -2.032004 1.492680 0.422749 24 1 0 -1.123750 -1.293967 -0.383992 25 6 0 0.095995 2.603273 -0.443254 26 1 0 0.692099 3.395866 -0.911800 27 1 0 -0.749986 2.378254 -1.098897 28 1 0 -0.308644 3.025842 0.488909 29 1 0 2.477744 2.642655 0.652413 30 1 0 2.834500 2.080194 -0.963872 31 1 0 3.048442 0.489865 1.645152 32 1 0 4.334516 0.861908 0.500416 33 1 0 3.158998 -0.491085 -1.254171 34 1 0 3.596287 -1.487127 0.129706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1141012 0.4037385 0.3251184 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 907.3160663133 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= 1.28D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513767/Gau-21255.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.001595 0.000403 -0.001843 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) = -582.634985041 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 -0.000363164 0.000003607 -0.000205702 2 6 -0.000280165 -0.000123625 0.000226357 3 6 0.000374465 -0.000287610 0.000695928 4 6 0.000644985 -0.001031304 -0.000247940 5 6 -0.000439837 0.001675522 -0.000300258 6 6 -0.000286751 0.000113865 0.000515748 7 6 -0.000082776 -0.000109447 -0.000277740 8 1 -0.000009782 -0.000086039 -0.000255334 9 1 -0.000062764 -0.000202447 0.000207646 10 1 0.000226458 0.000098063 0.000113232 11 6 0.000051804 -0.000015241 0.000119653 12 1 -0.000162494 0.000292696 -0.000039314 13 1 0.000293965 0.000181187 0.000280816 14 1 -0.000007862 -0.000088361 0.000017297 15 6 -0.000388012 -0.001377074 -0.000725802 16 6 -0.000188658 0.001312498 0.000051320 17 6 -0.000201834 -0.000459709 0.000512349 18 6 0.000317458 0.000200000 0.000587915 19 1 0.000257075 -0.000019948 -0.000204907 20 1 -0.000079794 0.000289357 -0.000087680 21 1 -0.000138177 -0.000332987 0.000350056 22 8 -0.000342631 -0.000237885 -0.000624765 23 1 -0.000243872 -0.000356316 0.000138935 24 1 0.000633727 -0.000558745 -0.000541285 25 6 0.000372105 0.000645760 0.000267542 26 1 -0.000090874 0.000091155 -0.000092616 27 1 -0.000186894 0.000157340 0.000203930 28 1 0.000100537 -0.000518317 -0.000199861 29 1 -0.000016964 -0.000054751 -0.000340468 30 1 -0.000156896 0.000453034 -0.000034267 31 1 0.000211944 -0.000366129 -0.000105476 32 1 0.000130164 0.000290925 -0.000102268 33 1 -0.000227924 0.000220365 0.000065603 34 1 0.000343440 0.000200564 0.000031358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001675522 RMS 0.000399104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001780303 RMS 0.000310246 Search for a local minimum. Step number 6 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -5.44D-04 DEPred=-4.56D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 1.4270D+00 1.0750D+00 Trust test= 1.19D+00 RLast= 3.58D-01 DXMaxT set to 1.07D+00 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00220 0.00297 0.00376 0.00455 0.00477 Eigenvalues --- 0.00658 0.00906 0.01170 0.01348 0.01378 Eigenvalues --- 0.01877 0.02604 0.02724 0.02782 0.02868 Eigenvalues --- 0.02986 0.03260 0.04263 0.04697 0.04857 Eigenvalues --- 0.05185 0.05217 0.05351 0.05427 0.05475 Eigenvalues --- 0.05582 0.05814 0.06801 0.06835 0.07181 Eigenvalues --- 0.07195 0.07239 0.07737 0.07848 0.08442 Eigenvalues --- 0.09695 0.09895 0.12090 0.13568 0.15587 Eigenvalues --- 0.15934 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16046 0.16130 0.16171 0.16760 0.18910 Eigenvalues --- 0.21220 0.22297 0.22975 0.24873 0.25083 Eigenvalues --- 0.25418 0.26863 0.27532 0.27625 0.27939 Eigenvalues --- 0.28638 0.29236 0.29826 0.30212 0.30845 Eigenvalues --- 0.31873 0.31955 0.31966 0.31987 0.32036 Eigenvalues --- 0.32081 0.32134 0.32144 0.32148 0.32159 Eigenvalues --- 0.32172 0.32190 0.32212 0.32247 0.32278 Eigenvalues --- 0.32294 0.32331 0.33837 0.33936 0.36144 Eigenvalues --- 0.42832 0.46730 0.53416 0.56610 0.68036 Eigenvalues --- 1.01424 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-5.34001647D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.55752 -0.55752 Iteration 1 RMS(Cart)= 0.05655394 RMS(Int)= 0.00213928 Iteration 2 RMS(Cart)= 0.00360167 RMS(Int)= 0.00001498 Iteration 3 RMS(Cart)= 0.00001029 RMS(Int)= 0.00001469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88169 0.00024 0.00016 0.00006 0.00021 2.88190 R2 2.92511 -0.00017 0.00135 -0.00009 0.00125 2.92636 R3 2.07914 -0.00031 0.00109 -0.00010 0.00099 2.08012 R4 2.07489 -0.00034 0.00152 0.00076 0.00227 2.07716 R5 2.88313 0.00030 0.00004 0.00011 0.00015 2.88328 R6 2.07544 -0.00043 0.00135 0.00010 0.00145 2.07689 R7 2.07338 -0.00033 0.00156 0.00041 0.00197 2.07535 R8 2.86094 0.00000 0.00011 0.00010 0.00022 2.86116 R9 2.08002 -0.00035 0.00141 0.00024 0.00165 2.08167 R10 2.08564 -0.00047 0.00117 -0.00023 0.00094 2.08658 R11 2.57308 0.00053 -0.00299 -0.00074 -0.00372 2.56936 R12 2.85301 0.00029 -0.00015 0.00127 0.00113 2.85414 R13 2.93342 -0.00049 -0.00202 -0.00397 -0.00599 2.92743 R14 2.77182 -0.00114 -0.00052 0.00100 0.00048 2.77231 R15 2.92473 -0.00029 0.00027 -0.00225 -0.00198 2.92275 R16 2.92837 -0.00040 0.00051 -0.00127 -0.00076 2.92761 R17 2.07101 -0.00026 0.00111 0.00047 0.00157 2.07258 R18 2.07113 -0.00027 0.00116 0.00017 0.00133 2.07246 R19 2.07418 -0.00027 0.00107 0.00028 0.00136 2.07553 R20 2.07217 -0.00031 0.00120 0.00011 0.00131 2.07348 R21 2.07400 -0.00043 0.00105 -0.00032 0.00074 2.07474 R22 2.06750 -0.00008 0.00126 0.00080 0.00206 2.06956 R23 2.55659 0.00006 -0.00269 -0.00383 -0.00653 2.55007 R24 2.05582 0.00020 0.00039 0.00088 0.00127 2.05709 R25 2.81076 -0.00079 0.00175 0.00323 0.00498 2.81574 R26 2.04821 0.00007 0.00164 0.00063 0.00227 2.05048 R27 2.87219 0.00061 -0.00141 -0.00036 -0.00177 2.87042 R28 2.31340 0.00065 -0.00258 -0.00301 -0.00559 2.30781 R29 2.07541 -0.00027 0.00121 0.00033 0.00154 2.07695 R30 2.07503 -0.00025 0.00119 0.00043 0.00162 2.07665 R31 2.06403 -0.00050 0.00145 -0.00023 0.00122 2.06524 R32 2.07275 -0.00014 0.00098 0.00041 0.00139 2.07413 R33 2.06680 -0.00023 0.00165 0.00035 0.00200 2.06879 R34 2.07975 -0.00051 0.00135 -0.00030 0.00105 2.08080 A1 1.97016 0.00005 0.00141 0.00128 0.00264 1.97280 A2 1.89155 -0.00011 -0.00005 0.00046 0.00041 1.89196 A3 1.94015 0.00018 -0.00233 -0.00184 -0.00415 1.93601 A4 1.90155 0.00003 0.00015 -0.00004 0.00012 1.90167 A5 1.89956 -0.00017 0.00105 0.00011 0.00118 1.90074 A6 1.85712 0.00001 -0.00030 -0.00001 -0.00032 1.85680 A7 1.89662 0.00013 0.00157 0.00295 0.00446 1.90108 A8 1.92622 -0.00002 0.00019 0.00046 0.00066 1.92687 A9 1.93534 -0.00003 -0.00159 -0.00228 -0.00385 1.93149 A10 1.91777 -0.00011 0.00073 -0.00109 -0.00035 1.91742 A11 1.92559 0.00001 -0.00062 0.00072 0.00012 1.92571 A12 1.86237 0.00000 -0.00031 -0.00085 -0.00118 1.86120 A13 1.98688 -0.00019 -0.00083 -0.00123 -0.00211 1.98477 A14 1.93263 0.00002 -0.00227 -0.00230 -0.00456 1.92807 A15 1.92004 0.00010 0.00063 0.00042 0.00106 1.92110 A16 1.88737 0.00012 0.00138 0.00222 0.00360 1.89098 A17 1.89848 -0.00003 0.00109 0.00016 0.00125 1.89973 A18 1.83155 0.00000 0.00015 0.00098 0.00112 1.83267 A19 2.14240 -0.00009 0.00032 -0.00127 -0.00100 2.14140 A20 1.96736 0.00019 0.00052 -0.00238 -0.00186 1.96550 A21 2.17327 -0.00010 -0.00089 0.00357 0.00269 2.17595 A22 2.13015 0.00023 0.00220 0.00299 0.00511 2.13526 A23 2.16242 -0.00060 -0.00503 -0.00262 -0.00767 2.15475 A24 1.99058 0.00037 0.00284 -0.00025 0.00258 1.99315 A25 1.94303 -0.00001 -0.00005 0.00200 0.00192 1.94495 A26 1.91733 -0.00009 0.00101 -0.00213 -0.00110 1.91623 A27 1.85873 0.00024 -0.00123 0.00160 0.00036 1.85910 A28 1.91053 0.00014 -0.00177 -0.00055 -0.00232 1.90821 A29 1.93517 -0.00015 0.00215 0.00208 0.00424 1.93941 A30 1.89805 -0.00014 -0.00006 -0.00312 -0.00318 1.89488 A31 1.94823 0.00000 -0.00024 -0.00148 -0.00172 1.94651 A32 1.94320 -0.00001 -0.00007 -0.00010 -0.00017 1.94303 A33 1.92806 0.00006 0.00052 0.00029 0.00082 1.92888 A34 1.87496 -0.00002 -0.00004 0.00025 0.00021 1.87517 A35 1.88690 -0.00004 -0.00004 -0.00006 -0.00010 1.88680 A36 1.87981 0.00000 -0.00015 0.00118 0.00104 1.88084 A37 1.93811 0.00014 -0.00013 0.00064 0.00051 1.93862 A38 1.90911 -0.00019 0.00045 -0.00143 -0.00099 1.90813 A39 1.97623 0.00004 0.00031 0.00052 0.00083 1.97706 A40 1.88192 0.00006 -0.00018 0.00110 0.00092 1.88284 A41 1.88718 -0.00009 0.00047 0.00018 0.00065 1.88782 A42 1.86773 0.00005 -0.00096 -0.00102 -0.00198 1.86576 A43 2.30594 -0.00178 -0.00654 -0.01229 -0.01883 2.28711 A44 2.01407 0.00094 0.00153 0.00440 0.00593 2.02000 A45 1.96172 0.00084 0.00494 0.00783 0.01277 1.97448 A46 2.08887 0.00062 0.00132 0.00234 0.00365 2.09253 A47 2.15718 -0.00077 0.00024 -0.00161 -0.00137 2.15580 A48 2.03610 0.00015 -0.00157 -0.00070 -0.00227 2.03384 A49 2.02799 -0.00033 -0.00095 -0.00272 -0.00367 2.02433 A50 2.14324 -0.00026 0.00060 -0.00192 -0.00132 2.14192 A51 2.11195 0.00058 0.00034 0.00465 0.00499 2.11694 A52 1.92635 0.00024 -0.00100 0.00054 -0.00047 1.92588 A53 1.92845 0.00022 -0.00121 -0.00000 -0.00121 1.92723 A54 1.91736 -0.00006 0.00278 0.00204 0.00482 1.92218 A55 1.86543 -0.00014 0.00020 -0.00014 0.00005 1.86548 A56 1.91194 -0.00012 -0.00042 -0.00105 -0.00147 1.91047 A57 1.91364 -0.00014 -0.00043 -0.00148 -0.00191 1.91173 A58 1.91814 -0.00015 0.00141 -0.00021 0.00121 1.91935 A59 1.96533 0.00006 0.00040 0.00120 0.00160 1.96693 A60 1.95017 0.00020 -0.00182 0.00039 -0.00143 1.94873 A61 1.88911 0.00009 -0.00098 -0.00028 -0.00126 1.88785 A62 1.85894 -0.00010 -0.00036 -0.00236 -0.00272 1.85622 A63 1.87796 -0.00010 0.00131 0.00106 0.00237 1.88032 D1 -1.08856 0.00005 0.00493 0.00782 0.01276 -1.07580 D2 1.01542 -0.00001 0.00693 0.00863 0.01556 1.03097 D3 3.07532 -0.00003 0.00567 0.00644 0.01212 3.08745 D4 1.01934 0.00005 0.00598 0.00890 0.01488 1.03422 D5 3.12332 -0.00001 0.00798 0.00970 0.01768 3.14099 D6 -1.09996 -0.00003 0.00673 0.00751 0.01424 -1.08572 D7 3.05437 0.00010 0.00427 0.00813 0.01240 3.06677 D8 -1.12484 0.00004 0.00627 0.00893 0.01520 -1.10964 D9 0.93507 0.00002 0.00501 0.00674 0.01177 0.94683 D10 0.73811 -0.00013 -0.00551 -0.00988 -0.01541 0.72270 D11 -1.38110 -0.00023 -0.00392 -0.00907 -0.01301 -1.39411 D12 2.84947 -0.00015 -0.00369 -0.00516 -0.00887 2.84060 D13 -1.36408 -0.00004 -0.00646 -0.01126 -0.01772 -1.38180 D14 2.79989 -0.00015 -0.00487 -0.01045 -0.01532 2.78457 D15 0.74728 -0.00007 -0.00464 -0.00654 -0.01118 0.73610 D16 2.90088 0.00002 -0.00676 -0.01128 -0.01805 2.88283 D17 0.78167 -0.00008 -0.00517 -0.01047 -0.01565 0.76602 D18 -1.27094 -0.00001 -0.00494 -0.00657 -0.01151 -1.28245 D19 0.81842 -0.00009 0.00016 0.00353 0.00368 0.82210 D20 2.94920 -0.00006 -0.00037 0.00380 0.00343 2.95263 D21 -1.31736 0.00001 -0.00114 0.00389 0.00275 -1.31461 D22 -1.29077 -0.00008 -0.00149 0.00180 0.00030 -1.29047 D23 0.84001 -0.00005 -0.00202 0.00206 0.00005 0.84005 D24 2.85664 0.00002 -0.00279 0.00215 -0.00063 2.85600 D25 2.94368 -0.00003 -0.00118 0.00306 0.00187 2.94556 D26 -1.20872 0.00000 -0.00170 0.00333 0.00162 -1.20710 D27 0.80791 0.00007 -0.00248 0.00342 0.00094 0.80885 D28 -0.24421 -0.00004 -0.00518 -0.01272 -0.01790 -0.26211 D29 2.91588 -0.00008 -0.00165 -0.00826 -0.00992 2.90596 D30 -2.39977 -0.00002 -0.00271 -0.01056 -0.01325 -2.41302 D31 0.76031 -0.00006 0.00083 -0.00610 -0.00527 0.75504 D32 1.90339 -0.00006 -0.00413 -0.01292 -0.01706 1.88634 D33 -1.21971 -0.00011 -0.00060 -0.00846 -0.00907 -1.22878 D34 -0.11524 0.00007 0.00511 0.01154 0.01666 -0.09858 D35 3.01659 0.00020 0.00544 0.02785 0.03327 3.04986 D36 3.00565 0.00012 0.00116 0.00647 0.00764 3.01329 D37 -0.14571 0.00025 0.00149 0.02279 0.02426 -0.12145 D38 0.46948 0.00010 -0.00568 0.05058 0.04490 0.51438 D39 2.57694 0.00015 -0.00568 0.05089 0.04521 2.62215 D40 -1.59026 0.00020 -0.00502 0.05341 0.04840 -1.54186 D41 -2.65324 0.00006 -0.00208 0.05520 0.05312 -2.60012 D42 -0.54577 0.00011 -0.00208 0.05550 0.05343 -0.49234 D43 1.57021 0.00016 -0.00141 0.05803 0.05661 1.62682 D44 -0.13178 0.00001 0.00042 -0.00008 0.00036 -0.13142 D45 1.99139 -0.00002 0.00045 -0.00181 -0.00134 1.99005 D46 -2.19775 -0.00019 0.00059 -0.00473 -0.00412 -2.20188 D47 3.01869 -0.00010 0.00015 -0.01489 -0.01478 3.00391 D48 -1.14133 -0.00013 0.00019 -0.01663 -0.01648 -1.15781 D49 0.95271 -0.00031 0.00033 -0.01954 -0.01926 0.93345 D50 -0.33950 -0.00098 -0.02946 -0.08555 -0.11498 -0.45448 D51 2.86563 -0.00099 -0.02822 -0.08473 -0.11292 2.75271 D52 2.79304 -0.00086 -0.02915 -0.07039 -0.09957 2.69346 D53 -0.28503 -0.00087 -0.02791 -0.06957 -0.09751 -0.38254 D54 1.04943 -0.00010 -0.06168 0.01296 -0.04873 1.00070 D55 -3.13850 -0.00012 -0.06194 0.01220 -0.04974 3.09494 D56 -1.05066 -0.00009 -0.06183 0.01382 -0.04801 -1.09867 D57 -1.08914 -0.00011 -0.06111 0.01221 -0.04889 -1.13803 D58 1.00612 -0.00014 -0.06137 0.01145 -0.04991 0.95621 D59 3.09396 -0.00011 -0.06126 0.01307 -0.04818 3.04578 D60 3.07742 0.00007 -0.06263 0.01193 -0.05070 3.02671 D61 -1.11051 0.00004 -0.06289 0.01117 -0.05172 -1.16223 D62 0.97733 0.00008 -0.06277 0.01279 -0.04999 0.92734 D63 -1.18885 -0.00006 0.01077 -0.02622 -0.01544 -1.20429 D64 0.88614 -0.00002 0.01075 -0.02537 -0.01462 0.87152 D65 2.96737 -0.00006 0.01004 -0.02731 -0.01726 2.95011 D66 0.92754 0.00000 0.01118 -0.02158 -0.01040 0.91714 D67 3.00253 0.00004 0.01116 -0.02073 -0.00958 2.99295 D68 -1.19942 -0.00000 0.01045 -0.02267 -0.01222 -1.21164 D69 3.02900 -0.00001 0.01029 -0.02297 -0.01269 3.01631 D70 -1.17919 0.00003 0.01026 -0.02213 -0.01187 -1.19106 D71 0.90205 -0.00001 0.00955 -0.02406 -0.01452 0.88753 D72 -3.10491 -0.00007 0.00125 -0.00183 -0.00057 -3.10548 D73 -0.01379 -0.00003 0.00085 -0.00114 -0.00029 -0.01408 D74 -0.02539 -0.00005 -0.00004 -0.00271 -0.00275 -0.02814 D75 3.06573 -0.00002 -0.00044 -0.00202 -0.00247 3.06326 D76 3.10542 -0.00003 -0.00154 -0.00193 -0.00348 3.10194 D77 -0.03352 -0.00005 -0.00080 -0.00460 -0.00539 -0.03891 D78 0.01086 -0.00003 -0.00121 -0.00254 -0.00375 0.00711 D79 -3.12807 -0.00006 -0.00047 -0.00521 -0.00567 -3.13374 D80 -1.04331 -0.00005 0.00303 0.00307 0.00609 -1.03722 D81 1.01617 0.00007 0.00189 0.00322 0.00511 1.02129 D82 3.12976 -0.00001 0.00239 0.00271 0.00509 3.13485 D83 2.09568 -0.00002 0.00230 0.00567 0.00797 2.10365 D84 -2.12802 0.00009 0.00116 0.00583 0.00699 -2.12103 D85 -0.01444 0.00001 0.00166 0.00531 0.00697 -0.00747 Item Value Threshold Converged? Maximum Force 0.001780 0.000450 NO RMS Force 0.000310 0.000300 NO Maximum Displacement 0.252633 0.001800 NO RMS Displacement 0.056829 0.001200 NO Predicted change in Energy=-2.904005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085772 0.021620 0.021734 2 6 0 -0.022970 -0.056355 1.543480 3 6 0 1.439064 -0.113237 1.976123 4 6 0 2.315924 0.916904 1.296188 5 6 0 1.922808 1.599408 0.187909 6 6 0 0.595569 1.289903 -0.548602 7 6 0 -0.357628 2.500746 -0.416660 8 1 0 -0.658282 2.664584 0.625289 9 1 0 0.118196 3.423354 -0.770404 10 1 0 -1.266132 2.342251 -1.013165 11 6 0 0.842577 1.018209 -2.053682 12 1 0 1.612130 0.248890 -2.194635 13 1 0 -0.085437 0.655074 -2.514461 14 1 0 1.146334 1.911009 -2.610480 15 6 0 2.710003 2.678285 -0.419183 16 6 0 3.616847 3.522416 0.115657 17 6 0 4.245032 4.573000 -0.733952 18 6 0 5.212794 5.508022 -0.029383 19 1 0 4.703930 6.040984 0.786075 20 1 0 6.034316 4.937570 0.425920 21 1 0 5.620271 6.232244 -0.739205 22 8 0 4.005705 4.688465 -1.925934 23 1 0 3.895884 3.516142 1.164216 24 1 0 2.502020 2.882663 -1.467968 25 6 0 3.663602 1.062962 1.962204 26 1 0 3.957301 0.112720 2.426390 27 1 0 4.451227 1.358384 1.261583 28 1 0 3.637974 1.808701 2.771934 29 1 0 1.523991 0.024125 3.065794 30 1 0 1.852990 -1.118231 1.781571 31 1 0 -0.511398 0.819846 1.992489 32 1 0 -0.563772 -0.939560 1.908976 33 1 0 0.411701 -0.868592 -0.392636 34 1 0 -1.126437 -0.012533 -0.330486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525036 0.000000 3 C 2.482528 1.525765 0.000000 4 C 2.862500 2.545350 1.514062 0.000000 5 C 2.559574 2.892261 2.522870 1.359645 0.000000 6 C 1.548564 2.563554 3.009074 2.549902 1.549131 7 C 2.532225 3.239276 3.973213 3.548279 2.525530 8 H 2.770795 2.941123 3.733619 3.514313 2.826293 9 H 3.498697 4.181191 4.668574 3.922130 2.738935 10 H 2.801713 3.719570 4.720525 4.493979 3.487654 11 C 2.482413 3.852718 4.227919 3.660962 2.555274 12 H 2.801216 4.091482 4.190025 3.623177 2.756254 13 H 2.614106 4.120306 4.804139 4.511778 3.496802 14 H 3.466472 4.742697 5.021971 4.197409 2.920786 15 C 3.881833 4.335832 3.891706 2.490032 1.467042 16 C 5.096447 5.300429 4.628396 3.142411 2.563776 17 C 6.327873 6.695780 6.097441 4.605428 3.883916 18 C 7.627451 7.800603 7.061278 5.588145 5.113559 19 H 7.730343 7.752083 7.067532 5.676177 5.274470 20 H 7.860369 7.929625 7.002152 5.545230 5.301365 21 H 8.468164 8.752331 8.069736 6.581366 5.999495 22 O 6.504847 7.126035 6.698510 5.240430 4.283581 23 H 5.419458 5.316389 4.457303 3.044623 2.918916 24 H 4.135389 4.907364 4.686903 3.396969 2.173513 25 C 4.348289 3.875437 2.516388 1.510346 2.542884 26 H 4.705009 4.080524 2.568135 2.148997 3.370489 27 H 4.889634 4.700999 3.427735 2.180740 2.757494 28 H 4.962210 4.288361 3.026940 2.172773 3.108501 29 H 3.443493 2.171867 1.101573 2.134412 3.304965 30 H 2.855710 2.168754 1.104172 2.142819 3.151221 31 H 2.168455 1.099045 2.162224 2.913418 3.128832 32 H 2.171182 1.098228 2.167641 3.480605 3.948608 33 H 1.100754 2.144111 2.690177 3.109049 2.951525 34 H 1.099186 2.175157 3.451431 3.919154 3.487833 6 7 8 9 10 6 C 0.000000 7 C 1.546653 0.000000 8 H 2.199980 1.096764 0.000000 9 H 2.197429 1.096699 1.768222 0.000000 10 H 2.188420 1.098326 1.777051 1.773155 0.000000 11 C 1.549225 2.513613 3.484252 2.820683 2.698595 12 H 2.196936 3.480230 4.352277 3.786488 3.749989 13 H 2.175173 2.807377 3.771513 3.278197 2.548430 14 H 2.222713 2.724434 3.780835 2.594250 2.925299 15 C 2.532821 3.072765 3.526535 2.719549 4.034275 16 C 3.814902 4.138070 4.390026 3.610468 5.148836 17 C 4.912399 5.057607 5.434343 4.284132 5.952069 18 C 6.275419 6.342183 6.556163 5.554267 7.277802 19 H 6.421274 6.292791 6.338711 5.504868 7.249795 20 H 6.620811 6.892387 7.070862 6.222903 7.880558 21 H 7.050581 7.054317 7.349168 6.177675 7.913889 22 O 5.007623 5.109080 5.688375 4.248350 5.842099 23 H 4.333816 4.650006 4.664335 4.245266 5.724108 24 H 2.648900 3.070618 3.796945 2.541959 3.833778 25 C 3.970954 4.888405 4.799085 5.060484 5.898447 26 H 4.640860 5.692470 5.573113 5.993206 6.639699 27 H 4.259996 5.219826 5.312073 5.212316 6.231426 28 H 4.533358 5.158574 4.878364 5.248247 6.217869 29 H 3.940561 4.669221 4.205997 5.314832 5.458608 30 H 3.579095 4.776614 4.685421 5.490726 5.432716 31 H 2.811312 2.941610 2.300842 3.848145 3.452724 32 H 3.514863 4.157737 3.827093 5.165188 4.450000 33 H 2.171919 3.456137 3.829408 4.318524 3.675553 34 H 2.170074 2.629652 2.880908 3.680755 2.455723 11 12 13 14 15 11 C 0.000000 12 H 1.097238 0.000000 13 H 1.097905 1.774545 0.000000 14 H 1.095164 1.775538 1.761776 0.000000 15 C 2.985752 3.203047 4.037085 2.799206 0.000000 16 C 4.321303 4.480213 5.370855 4.016452 1.349436 17 C 5.094597 5.269126 6.105188 4.495495 2.458727 18 C 6.584451 6.731386 7.602498 6.011377 3.797805 19 H 6.942804 7.210562 7.927144 6.422598 4.090983 20 H 6.961607 6.957497 8.027266 6.501705 4.107266 21 H 7.193078 7.347380 8.173828 6.495448 4.604639 22 O 4.846903 5.050864 5.775124 4.044609 2.826653 23 H 5.090895 5.212709 6.129379 4.938097 2.148365 24 H 2.563786 2.873449 3.571028 2.021715 1.088566 25 C 4.907904 4.706438 5.853392 5.288219 3.031439 26 H 5.531045 5.183844 6.407019 6.041973 4.029288 27 H 4.912134 4.608350 5.944281 5.120604 2.756624 28 H 5.632556 5.586041 6.568151 5.932041 3.435191 29 H 5.259426 5.265966 5.841884 5.993584 4.538310 30 H 4.504939 4.211560 5.035673 5.381985 4.471165 31 H 4.271312 4.729415 4.530033 5.012588 4.432537 32 H 4.638247 4.794432 4.726357 5.610320 5.406174 33 H 2.550441 2.436595 2.659106 3.631074 4.226491 34 H 2.812268 3.323122 2.509806 3.750184 4.686858 16 17 18 19 20 16 C 0.000000 17 C 1.490027 0.000000 18 C 2.551610 1.518963 0.000000 19 H 2.823897 2.162417 1.099074 0.000000 20 H 2.818347 2.163274 1.098915 1.765548 0.000000 21 H 3.476732 2.155087 1.092879 1.789621 1.790288 22 O 2.383060 1.221241 2.392832 3.109955 3.115852 23 H 1.085069 2.200431 2.669553 2.677827 2.671785 24 H 2.039605 2.536554 4.038605 4.461402 4.504061 25 C 3.075846 4.464043 5.111259 5.219795 4.795106 26 H 4.132967 5.473997 6.059402 6.196160 5.620948 27 H 2.586962 3.789253 4.412037 4.713460 4.001885 28 H 3.161182 4.505675 4.900246 4.795010 4.586509 29 H 5.032037 6.521841 7.297980 7.177167 7.173139 30 H 5.236607 6.666320 7.646898 7.770021 7.482914 31 H 5.279090 6.644041 7.670289 7.477658 7.890258 32 H 6.372032 7.778045 8.871147 8.816892 8.959625 33 H 5.460061 6.664971 7.990222 8.219174 8.123752 34 H 5.932424 7.074078 8.411482 8.478500 8.737966 21 22 23 24 25 21 H 0.000000 22 O 2.529506 0.000000 23 H 3.738146 3.306876 0.000000 24 H 4.634034 2.394101 3.045084 0.000000 25 C 6.152044 5.327187 2.590141 4.052981 0.000000 26 H 7.087668 6.315260 3.630445 4.995643 1.097583 27 H 5.396696 4.631220 2.230203 3.684194 1.094759 28 H 5.985427 5.522520 2.359371 4.518910 1.101111 29 H 8.354536 7.268585 4.629909 5.448190 2.622028 30 H 8.635751 7.217859 5.102151 5.194987 2.840518 31 H 8.622852 7.122112 5.232608 5.030971 4.182182 32 H 9.833108 8.201299 6.347950 5.950816 4.677993 33 H 8.813125 6.793287 5.812848 4.426927 4.455449 34 H 9.202302 7.140288 6.317387 4.779302 5.418264 26 27 28 29 30 26 H 0.000000 27 H 1.775505 0.000000 28 H 1.760034 1.773507 0.000000 29 H 2.517476 3.688379 2.782083 0.000000 30 H 2.521737 3.626961 3.568460 1.749984 0.000000 31 H 4.545060 5.044987 4.336202 2.434741 3.064467 32 H 4.670665 5.554267 5.094340 2.574038 2.426704 33 H 4.634777 4.900371 5.252735 3.740972 2.620460 34 H 5.784500 5.960238 5.970050 4.308228 3.815801 31 32 33 34 31 H 0.000000 32 H 1.762165 0.000000 33 H 3.064598 2.500800 0.000000 34 H 2.543097 2.488203 1.761411 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 2.949773 -0.659640 -0.160187 2 6 0 3.259163 0.641204 0.573173 3 6 0 2.409721 1.759560 -0.023222 4 6 0 0.951892 1.389983 -0.197958 5 6 0 0.507580 0.106316 -0.139474 6 6 0 1.472044 -1.099677 -0.016191 7 6 0 1.261105 -1.786034 1.353682 8 1 0 1.545567 -1.126334 2.182398 9 1 0 0.211199 -2.066103 1.502026 10 1 0 1.864958 -2.700849 1.422923 11 6 0 1.211169 -2.139669 -1.134430 12 1 0 1.224870 -1.666499 -2.124305 13 1 0 2.001673 -2.901298 -1.113931 14 1 0 0.258010 -2.666983 -1.021243 15 6 0 -0.911457 -0.261738 -0.194988 16 6 0 -2.019777 0.428117 0.146632 17 6 0 -3.359512 -0.213267 0.028658 18 6 0 -4.540948 0.624093 0.487224 19 1 0 -4.427406 0.897850 1.545585 20 1 0 -4.589424 1.562924 -0.081863 21 1 0 -5.471536 0.066972 0.353035 22 8 0 -3.514307 -1.343370 -0.407619 23 1 0 -1.997868 1.433216 0.554885 24 1 0 -1.123382 -1.280758 -0.513832 25 6 0 0.077809 2.589946 -0.475828 26 1 0 0.656221 3.361814 -0.999610 27 1 0 -0.795614 2.343604 -1.088156 28 1 0 -0.284971 3.052681 0.455146 29 1 0 2.465548 2.662629 0.605120 30 1 0 2.819686 2.066218 -1.001530 31 1 0 3.040913 0.537817 1.645357 32 1 0 4.326281 0.887664 0.491814 33 1 0 3.178799 -0.519645 -1.227712 34 1 0 3.599552 -1.473122 0.192294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1133745 0.4039350 0.3265461 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 907.7143475292 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= 1.33D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513767/Gau-21255.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.002019 0.000032 -0.000580 Ang= 0.24 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) = -582.635406183 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 -0.000717159 -0.000349192 -0.000487109 2 6 -0.000946284 -0.000539766 0.000487008 3 6 -0.000191902 -0.000089372 0.001420858 4 6 0.000987649 -0.002058768 0.001109267 5 6 0.000533809 0.001193668 -0.000947191 6 6 -0.001537498 -0.000520228 0.000001478 7 6 -0.000682221 0.000698244 0.000116382 8 1 0.000201630 0.000108003 -0.000686378 9 1 -0.000301337 -0.000578633 0.000138135 10 1 0.000529466 0.000067096 0.000561407 11 6 0.000504879 -0.000034530 -0.000615867 12 1 -0.000489988 0.000561391 -0.000116666 13 1 0.000619453 0.000146263 0.000445991 14 1 -0.000171869 -0.000556392 0.000452721 15 6 -0.002046291 -0.002007959 -0.001209284 16 6 0.002113924 0.003846979 -0.000100139 17 6 0.000060662 -0.002057984 0.004348096 18 6 0.000973311 0.001136565 0.001119583 19 1 0.000559694 -0.000339538 -0.000495528 20 1 -0.000521701 0.000534954 -0.000242269 21 1 -0.000474014 -0.000711424 0.000356086 22 8 -0.000955080 0.000387850 -0.004294204 23 1 -0.000828650 -0.000731515 0.000004162 24 1 0.000885887 -0.000198460 0.000038803 25 6 0.001258991 0.000772551 -0.000178414 26 1 -0.000485590 0.000147598 -0.000238741 27 1 -0.000836040 0.000131539 0.000912575 28 1 0.000187125 -0.000701558 -0.000629895 29 1 0.000266832 -0.000147615 -0.000941850 30 1 -0.000232085 0.000870638 -0.000012034 31 1 0.000489958 -0.000605086 -0.000361881 32 1 0.000426846 0.000816270 -0.000170705 33 1 -0.000282097 0.000526974 0.000262375 34 1 0.001099688 0.000281436 -0.000046773 ------------------------------------------------------------------- Cartesian Forces: Max 0.004348096 RMS 0.001040151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004414559 RMS 0.000550744 Search for a local minimum. Step number 7 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 7 DE= -4.21D-04 DEPred=-2.90D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 1.8079D+00 9.1730D-01 Trust test= 1.45D+00 RLast= 3.06D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00176 0.00270 0.00346 0.00377 0.00476 Eigenvalues --- 0.00659 0.00800 0.01045 0.01340 0.01365 Eigenvalues --- 0.01902 0.02604 0.02724 0.02785 0.02867 Eigenvalues --- 0.02994 0.03291 0.04262 0.04676 0.04853 Eigenvalues --- 0.05178 0.05218 0.05364 0.05440 0.05498 Eigenvalues --- 0.05585 0.05804 0.06773 0.06810 0.07154 Eigenvalues --- 0.07198 0.07241 0.07780 0.07853 0.08492 Eigenvalues --- 0.09720 0.09929 0.12106 0.13580 0.15429 Eigenvalues --- 0.15968 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16034 Eigenvalues --- 0.16076 0.16148 0.16213 0.17430 0.18897 Eigenvalues --- 0.20865 0.22316 0.22951 0.24984 0.25099 Eigenvalues --- 0.25373 0.26933 0.27606 0.27909 0.28145 Eigenvalues --- 0.28691 0.29239 0.29834 0.30212 0.30852 Eigenvalues --- 0.31879 0.31960 0.31973 0.31988 0.32037 Eigenvalues --- 0.32090 0.32144 0.32145 0.32153 0.32163 Eigenvalues --- 0.32173 0.32199 0.32212 0.32254 0.32278 Eigenvalues --- 0.32316 0.32382 0.33925 0.33960 0.37703 Eigenvalues --- 0.43921 0.48691 0.53796 0.58576 0.67216 Eigenvalues --- 1.15001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-6.75724976D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.52906 -2.00000 0.47094 Iteration 1 RMS(Cart)= 0.11466550 RMS(Int)= 0.00980690 Iteration 2 RMS(Cart)= 0.02933629 RMS(Int)= 0.00029083 Iteration 3 RMS(Cart)= 0.00067166 RMS(Int)= 0.00002532 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88190 0.00033 0.00019 0.00001 0.00019 2.88209 R2 2.92636 -0.00034 0.00077 0.00042 0.00119 2.92755 R3 2.08012 -0.00065 0.00059 -0.00006 0.00052 2.08065 R4 2.07716 -0.00103 0.00219 -0.00113 0.00106 2.07822 R5 2.88328 0.00028 0.00020 0.00064 0.00083 2.88411 R6 2.07689 -0.00085 0.00108 -0.00008 0.00100 2.07790 R7 2.07535 -0.00092 0.00170 -0.00045 0.00124 2.07659 R8 2.86116 -0.00007 0.00024 0.00071 0.00095 2.86211 R9 2.08167 -0.00093 0.00134 -0.00096 0.00038 2.08205 R10 2.08658 -0.00088 0.00045 -0.00076 -0.00031 2.08628 R11 2.56936 0.00173 -0.00317 -0.00109 -0.00425 2.56511 R12 2.85414 0.00008 0.00185 -0.00041 0.00144 2.85558 R13 2.92743 0.00072 -0.00745 0.00330 -0.00415 2.92329 R14 2.77231 -0.00003 0.00118 -0.00038 0.00080 2.77311 R15 2.92275 0.00040 -0.00325 0.00459 0.00133 2.92408 R16 2.92761 -0.00011 -0.00159 0.00226 0.00067 2.92828 R17 2.07258 -0.00069 0.00147 -0.00023 0.00124 2.07382 R18 2.07246 -0.00066 0.00105 -0.00001 0.00105 2.07351 R19 2.07553 -0.00075 0.00117 -0.00080 0.00036 2.07590 R20 2.07348 -0.00072 0.00099 -0.00009 0.00090 2.07438 R21 2.07474 -0.00076 0.00024 -0.00027 -0.00003 2.07471 R22 2.06956 -0.00073 0.00209 -0.00098 0.00111 2.07067 R23 2.55007 0.00219 -0.00770 0.00102 -0.00668 2.54338 R24 2.05709 -0.00024 0.00161 -0.00118 0.00044 2.05753 R25 2.81574 -0.00134 0.00614 -0.00137 0.00477 2.82051 R26 2.05048 -0.00020 0.00209 0.00274 0.00483 2.05531 R27 2.87042 0.00107 -0.00151 0.00141 -0.00010 2.87032 R28 2.30781 0.00441 -0.00637 0.00182 -0.00455 2.30326 R29 2.07695 -0.00079 0.00134 -0.00074 0.00060 2.07754 R30 2.07665 -0.00077 0.00147 -0.00071 0.00076 2.07741 R31 2.06524 -0.00088 0.00064 0.00037 0.00101 2.06625 R32 2.07413 -0.00036 0.00129 0.00108 0.00237 2.07650 R33 2.06879 -0.00115 0.00166 -0.00215 -0.00049 2.06831 R34 2.08080 -0.00094 0.00046 -0.00062 -0.00015 2.08064 A1 1.97280 0.00017 0.00285 -0.00010 0.00267 1.97547 A2 1.89196 -0.00012 0.00067 -0.00101 -0.00034 1.89162 A3 1.93601 0.00029 -0.00437 0.00050 -0.00384 1.93217 A4 1.90167 0.00005 0.00005 0.00140 0.00146 1.90313 A5 1.90074 -0.00043 0.00092 -0.00071 0.00024 1.90097 A6 1.85680 0.00003 -0.00023 -0.00004 -0.00029 1.85652 A7 1.90108 0.00014 0.00549 -0.00099 0.00439 1.90547 A8 1.92687 -0.00006 0.00084 -0.00033 0.00054 1.92741 A9 1.93149 0.00006 -0.00454 0.00008 -0.00443 1.92707 A10 1.91742 -0.00010 -0.00115 0.00098 -0.00016 1.91726 A11 1.92571 -0.00006 0.00072 -0.00038 0.00039 1.92610 A12 1.86120 0.00002 -0.00153 0.00069 -0.00087 1.86033 A13 1.98477 0.00013 -0.00252 -0.00103 -0.00366 1.98111 A14 1.92807 0.00028 -0.00506 0.00025 -0.00477 1.92330 A15 1.92110 -0.00005 0.00109 -0.00024 0.00087 1.92197 A16 1.89098 -0.00021 0.00434 0.00226 0.00662 1.89760 A17 1.89973 -0.00016 0.00100 -0.00238 -0.00135 1.89838 A18 1.83267 -0.00001 0.00158 0.00133 0.00290 1.83557 A19 2.14140 -0.00018 -0.00179 -0.00034 -0.00223 2.13917 A20 1.96550 0.00019 -0.00328 0.00042 -0.00283 1.96267 A21 2.17595 -0.00001 0.00486 0.00003 0.00492 2.18087 A22 2.13526 -0.00027 0.00596 0.00061 0.00643 2.14170 A23 2.15475 -0.00007 -0.00747 -0.00951 -0.01700 2.13775 A24 1.99315 0.00034 0.00154 0.00902 0.01054 2.00370 A25 1.94495 0.00008 0.00298 -0.00137 0.00154 1.94650 A26 1.91623 -0.00014 -0.00254 0.00158 -0.00094 1.91529 A27 1.85910 0.00018 0.00160 -0.00317 -0.00160 1.85749 A28 1.90821 0.00008 -0.00205 -0.00472 -0.00676 1.90145 A29 1.93941 -0.00025 0.00467 0.00599 0.01067 1.95008 A30 1.89488 0.00004 -0.00481 0.00190 -0.00291 1.89196 A31 1.94651 0.00023 -0.00242 0.00231 -0.00011 1.94640 A32 1.94303 -0.00007 -0.00020 -0.00061 -0.00081 1.94222 A33 1.92888 0.00003 0.00081 0.00134 0.00215 1.93103 A34 1.87517 -0.00009 0.00035 -0.00128 -0.00093 1.87425 A35 1.88680 -0.00012 -0.00012 -0.00122 -0.00134 1.88546 A36 1.88084 0.00002 0.00171 -0.00074 0.00097 1.88181 A37 1.93862 0.00035 0.00089 0.00328 0.00416 1.94279 A38 1.90813 -0.00019 -0.00189 0.00028 -0.00161 1.90652 A39 1.97706 -0.00016 0.00101 -0.00095 0.00005 1.97711 A40 1.88284 -0.00007 0.00156 -0.00181 -0.00025 1.88259 A41 1.88782 -0.00010 0.00059 0.00062 0.00121 1.88904 A42 1.86576 0.00016 -0.00221 -0.00167 -0.00389 1.86187 A43 2.28711 -0.00107 -0.02326 -0.01786 -0.04113 2.24598 A44 2.02000 0.00102 0.00778 0.01066 0.01843 2.03843 A45 1.97448 0.00005 0.01535 0.00703 0.02238 1.99686 A46 2.09253 0.00067 0.00447 0.00717 0.01164 2.10417 A47 2.15580 -0.00144 -0.00230 -0.01250 -0.01480 2.14100 A48 2.03384 0.00077 -0.00214 0.00534 0.00320 2.03704 A49 2.02433 0.00020 -0.00481 0.00087 -0.00396 2.02037 A50 2.14192 -0.00019 -0.00253 0.00121 -0.00134 2.14058 A51 2.11694 -0.00001 0.00734 -0.00209 0.00523 2.12217 A52 1.92588 0.00036 0.00013 0.00079 0.00092 1.92680 A53 1.92723 0.00027 -0.00084 -0.00115 -0.00199 1.92524 A54 1.92218 -0.00053 0.00502 0.00030 0.00531 1.92749 A55 1.86548 -0.00021 -0.00008 0.00079 0.00071 1.86619 A56 1.91047 0.00007 -0.00189 -0.00003 -0.00193 1.90854 A57 1.91173 0.00006 -0.00256 -0.00069 -0.00325 1.90848 A58 1.91935 -0.00066 0.00065 -0.00371 -0.00307 1.91628 A59 1.96693 0.00027 0.00210 0.00455 0.00666 1.97358 A60 1.94873 0.00026 -0.00065 -0.00284 -0.00351 1.94522 A61 1.88785 0.00034 -0.00110 -0.00002 -0.00111 1.88674 A62 1.85622 0.00009 -0.00386 -0.00004 -0.00392 1.85230 A63 1.88032 -0.00029 0.00252 0.00197 0.00448 1.88480 D1 -1.07580 -0.00008 0.01534 -0.00338 0.01199 -1.06381 D2 1.03097 -0.00015 0.01793 -0.00301 0.01493 1.04591 D3 3.08745 -0.00013 0.01375 -0.00232 0.01146 3.09890 D4 1.03422 0.00000 0.01770 -0.00237 0.01532 1.04954 D5 3.14099 -0.00007 0.02029 -0.00200 0.01826 -3.12393 D6 -1.08572 -0.00004 0.01610 -0.00131 0.01479 -1.07093 D7 3.06677 0.00014 0.01536 -0.00274 0.01263 3.07940 D8 -1.10964 0.00007 0.01795 -0.00237 0.01557 -1.09407 D9 0.94683 0.00009 0.01376 -0.00168 0.01209 0.95893 D10 0.72270 0.00002 -0.01891 -0.00108 -0.02002 0.70268 D11 -1.39411 -0.00004 -0.01658 0.00472 -0.01188 -1.40599 D12 2.84060 -0.00012 -0.01045 0.00342 -0.00706 2.83354 D13 -1.38180 0.00002 -0.02164 -0.00071 -0.02235 -1.40416 D14 2.78457 -0.00004 -0.01930 0.00508 -0.01422 2.77035 D15 0.73610 -0.00012 -0.01318 0.00378 -0.00940 0.72670 D16 2.88283 0.00019 -0.02189 -0.00104 -0.02294 2.85989 D17 0.76602 0.00013 -0.01956 0.00476 -0.01480 0.75122 D18 -1.28245 0.00006 -0.01343 0.00346 -0.00998 -1.29243 D19 0.82210 -0.00010 0.00549 0.00401 0.00949 0.83159 D20 2.95263 -0.00007 0.00555 0.00641 0.01195 2.96457 D21 -1.31461 0.00005 0.00517 0.00803 0.01320 -1.30141 D22 -1.29047 -0.00006 0.00172 0.00444 0.00616 -1.28431 D23 0.84005 -0.00002 0.00178 0.00683 0.00862 0.84867 D24 2.85600 0.00009 0.00139 0.00846 0.00987 2.86588 D25 2.94556 0.00002 0.00386 0.00324 0.00709 2.95265 D26 -1.20710 0.00005 0.00392 0.00563 0.00954 -1.19756 D27 0.80885 0.00017 0.00354 0.00726 0.01080 0.81965 D28 -0.26211 0.00016 -0.02299 -0.00107 -0.02403 -0.28614 D29 2.90596 0.00007 -0.01377 -0.00545 -0.01924 2.88673 D30 -2.41302 -0.00014 -0.01797 -0.00235 -0.02029 -2.43331 D31 0.75504 -0.00022 -0.00876 -0.00673 -0.01549 0.73955 D32 1.88634 0.00007 -0.02259 -0.00387 -0.02644 1.85989 D33 -1.22878 -0.00002 -0.01337 -0.00825 -0.02165 -1.25043 D34 -0.09858 -0.00011 0.02116 -0.00325 0.01794 -0.08064 D35 3.04986 -0.00023 0.04628 -0.02526 0.02099 3.07085 D36 3.01329 -0.00002 0.01071 0.00167 0.01240 3.02569 D37 -0.12145 -0.00013 0.03583 -0.02034 0.01545 -0.10600 D38 0.51438 0.00008 0.07345 0.03768 0.11113 0.62552 D39 2.62215 0.00023 0.07393 0.03811 0.11202 2.73418 D40 -1.54186 0.00023 0.07824 0.04187 0.12009 -1.42177 D41 -2.60012 0.00000 0.08298 0.03320 0.11620 -2.48392 D42 -0.49234 0.00015 0.08345 0.03363 0.11708 -0.37526 D43 1.62682 0.00015 0.08776 0.03739 0.12515 1.75198 D44 -0.13142 0.00002 0.00020 0.00433 0.00457 -0.12685 D45 1.99005 -0.00005 -0.00243 0.00223 -0.00017 1.98988 D46 -2.20188 -0.00010 -0.00680 0.00528 -0.00152 -2.20340 D47 3.00391 0.00013 -0.02273 0.02440 0.00163 3.00554 D48 -1.15781 0.00006 -0.02535 0.02229 -0.00310 -1.16091 D49 0.93345 0.00001 -0.02973 0.02534 -0.00446 0.92900 D50 -0.45448 -0.00081 -0.15092 -0.08574 -0.23661 -0.69109 D51 2.75271 -0.00078 -0.14882 -0.08280 -0.23157 2.52114 D52 2.69346 -0.00092 -0.12763 -0.10611 -0.23378 2.45968 D53 -0.38254 -0.00088 -0.12553 -0.10316 -0.22874 -0.61128 D54 1.00070 0.00006 -0.02240 -0.00303 -0.02544 0.97526 D55 3.09494 0.00004 -0.02374 -0.00349 -0.02724 3.06770 D56 -1.09867 0.00004 -0.02119 -0.00393 -0.02513 -1.12380 D57 -1.13803 -0.00000 -0.02314 0.00074 -0.02238 -1.16041 D58 0.95621 -0.00001 -0.02447 0.00027 -0.02419 0.93202 D59 3.04578 -0.00002 -0.02192 -0.00017 -0.02207 3.02371 D60 3.02671 0.00022 -0.02463 -0.00488 -0.02951 2.99720 D61 -1.16223 0.00021 -0.02596 -0.00534 -0.03132 -1.19355 D62 0.92734 0.00021 -0.02341 -0.00578 -0.02920 0.89814 D63 -1.20429 -0.00007 -0.03271 -0.00998 -0.04267 -1.24696 D64 0.87152 -0.00005 -0.03143 -0.01003 -0.04144 0.83008 D65 2.95011 -0.00008 -0.03487 -0.01255 -0.04742 2.90270 D66 0.91714 0.00000 -0.02535 -0.01016 -0.03551 0.88163 D67 2.99295 0.00001 -0.02407 -0.01021 -0.03429 2.95867 D68 -1.21164 -0.00001 -0.02751 -0.01274 -0.04026 -1.25190 D69 3.01631 -0.00002 -0.02810 -0.01110 -0.03920 2.97711 D70 -1.19106 -0.00001 -0.02682 -0.01115 -0.03798 -1.22903 D71 0.88753 -0.00004 -0.03026 -0.01368 -0.04395 0.84358 D72 -3.10548 -0.00016 -0.00194 -0.00669 -0.00862 -3.11411 D73 -0.01408 -0.00013 -0.00116 -0.00639 -0.00755 -0.02163 D74 -0.02814 -0.00016 -0.00417 -0.00944 -0.01361 -0.04175 D75 3.06326 -0.00013 -0.00340 -0.00913 -0.01254 3.05072 D76 3.10194 -0.00009 -0.00401 -0.01051 -0.01451 3.08743 D77 -0.03891 -0.00001 -0.00757 0.00435 -0.00323 -0.04214 D78 0.00711 -0.00005 -0.00471 -0.01029 -0.01499 -0.00788 D79 -3.13374 0.00003 -0.00828 0.00458 -0.00371 -3.13745 D80 -1.03722 -0.00000 0.00676 0.01256 0.01932 -1.01790 D81 1.02129 0.00012 0.00622 0.01331 0.01954 1.04082 D82 3.13485 0.00003 0.00577 0.01188 0.01765 -3.13068 D83 2.10365 -0.00008 0.01024 -0.00208 0.00816 2.11181 D84 -2.12103 0.00005 0.00971 -0.00133 0.00838 -2.11265 D85 -0.00747 -0.00005 0.00926 -0.00275 0.00650 -0.00097 Item Value Threshold Converged? Maximum Force 0.004415 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.580929 0.001800 NO RMS Displacement 0.133973 0.001200 NO Predicted change in Energy=-4.077639D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121429 0.070321 0.059384 2 6 0 -0.006762 -0.000315 1.578562 3 6 0 1.465054 -0.116377 1.965337 4 6 0 2.356539 0.881952 1.256463 5 6 0 1.959732 1.557793 0.148173 6 6 0 0.604978 1.295050 -0.550841 7 6 0 -0.284729 2.553322 -0.411229 8 1 0 -0.567977 2.732146 0.633817 9 1 0 0.235996 3.450839 -0.767979 10 1 0 -1.206125 2.443227 -0.999147 11 6 0 0.787266 0.989741 -2.059069 12 1 0 1.542578 0.209579 -2.219778 13 1 0 -0.163456 0.628335 -2.472434 14 1 0 1.072023 1.869068 -2.647596 15 6 0 2.790582 2.587380 -0.486723 16 6 0 3.555502 3.528769 0.096485 17 6 0 4.306537 4.516994 -0.732407 18 6 0 5.076313 5.575468 0.038413 19 1 0 4.396516 6.149301 0.684360 20 1 0 5.820060 5.103251 0.695945 21 1 0 5.582699 6.256879 -0.650648 22 8 0 4.299192 4.493516 -1.950993 23 1 0 3.626422 3.641811 1.175891 24 1 0 2.748823 2.650852 -1.572867 25 6 0 3.720989 0.993371 1.896239 26 1 0 4.041342 0.008505 2.263468 27 1 0 4.487581 1.366174 1.209734 28 1 0 3.700622 1.655840 2.775434 29 1 0 1.583900 0.013217 3.052988 30 1 0 1.834141 -1.135120 1.753734 31 1 0 -0.444064 0.897527 2.038685 32 1 0 -0.572716 -0.858821 1.966136 33 1 0 0.308695 -0.850343 -0.364459 34 1 0 -1.176453 0.090719 -0.250382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525137 0.000000 3 C 2.486854 1.526206 0.000000 4 C 2.869158 2.543095 1.514566 0.000000 5 C 2.559626 2.888046 2.519848 1.357395 0.000000 6 C 1.549194 2.566428 3.010483 2.550483 1.546937 7 C 2.532476 3.249245 3.979585 3.542735 2.518256 8 H 2.759473 2.945140 3.744361 3.516205 2.829182 9 H 3.498597 4.180389 4.659037 3.897979 2.719232 10 H 2.815624 3.748861 4.740774 4.496435 3.481809 11 C 2.481714 3.852669 4.228326 3.669740 2.563061 12 H 2.825401 4.107542 4.198505 3.633025 2.756609 13 H 2.592922 4.102478 4.785442 4.507701 3.498486 14 H 3.462305 4.745396 5.037421 4.226825 2.949787 15 C 3.887624 4.334362 3.883287 2.477008 1.467464 16 C 5.047975 5.228834 4.598876 3.128689 2.536513 17 C 6.325086 6.659669 6.067946 4.579478 3.878116 18 C 7.571235 7.700588 7.010801 5.559668 5.085945 19 H 7.599764 7.616182 7.035133 5.677479 5.225644 20 H 7.812610 7.795976 6.915342 5.489036 5.269958 21 H 8.444804 8.681240 8.026006 6.552482 5.987104 22 O 6.568725 7.154964 6.679902 5.206252 4.300934 23 H 5.296085 5.160159 4.406667 3.039065 2.859579 24 H 4.190671 4.955142 4.671671 3.359762 2.186189 25 C 4.357778 3.870975 2.515066 1.511109 2.544863 26 H 4.710676 4.105644 2.596486 2.148379 3.347815 27 H 4.923973 4.711946 3.450299 2.185862 2.748390 28 H 4.949633 4.233207 2.965598 2.170883 3.153222 29 H 3.445733 2.168944 1.101773 2.139901 3.311331 30 H 2.854499 2.169652 1.104010 2.142139 3.137735 31 H 2.169331 1.099575 2.162894 2.907832 3.128613 32 H 2.168564 1.098887 2.168809 3.480584 3.944402 33 H 1.101032 2.144153 2.702558 3.133991 2.964428 34 H 1.099749 2.172902 3.453963 3.921564 3.485227 6 7 8 9 10 6 C 0.000000 7 C 1.547359 0.000000 8 H 2.201019 1.097420 0.000000 9 H 2.197891 1.097252 1.768594 0.000000 10 H 2.190750 1.098517 1.776874 1.774383 0.000000 11 C 1.549579 2.511839 3.481996 2.833340 2.685082 12 H 2.200612 3.478941 4.354399 3.784262 3.746264 13 H 2.174286 2.822914 3.773387 3.321333 2.559602 14 H 2.223513 2.703759 3.768577 2.594976 2.870018 15 C 2.539900 3.076426 3.543513 2.711194 4.032000 16 C 3.756877 3.994577 4.233959 3.431106 5.005188 17 C 4.910746 5.003887 5.367787 4.207999 5.895855 18 C 6.217880 6.170601 6.347991 5.347241 7.096231 19 H 6.282136 6.003785 6.027080 5.167293 6.925227 20 H 6.576773 6.707937 6.814177 6.004607 7.701710 21 H 7.029041 6.942649 7.204471 6.039442 7.794455 22 O 5.083092 5.210332 5.785585 4.358469 5.951320 23 H 4.197382 4.358998 4.326005 3.912811 5.433315 24 H 2.734741 3.249823 3.984623 2.757194 4.001734 25 C 3.973504 4.878896 4.797111 5.028158 5.895913 26 H 4.624298 5.687265 5.596410 5.959865 6.641418 27 H 4.263717 5.178009 5.268418 5.131583 6.201410 28 H 4.558211 5.181054 4.895497 5.270809 6.240481 29 H 3.948287 4.684518 4.227947 5.313556 5.487166 30 H 3.567581 4.772974 4.688297 5.472122 5.442990 31 H 2.822084 2.961271 2.314052 3.854770 3.492614 32 H 3.515864 4.168636 3.830163 5.167453 4.483038 33 H 2.173760 3.455325 3.820908 4.320680 3.680369 34 H 2.171217 2.624015 2.851173 3.681484 2.468972 11 12 13 14 15 11 C 0.000000 12 H 1.097714 0.000000 13 H 1.097888 1.774752 0.000000 14 H 1.095749 1.777176 1.759690 0.000000 15 C 3.006326 3.196080 4.062911 2.852857 0.000000 16 C 4.330844 4.520394 5.370522 4.056138 1.345900 17 C 5.156240 5.329687 6.174966 4.597994 2.466149 18 C 6.619988 6.810248 7.631098 6.081643 3.798553 19 H 6.868344 7.201339 7.825584 6.361964 4.078939 20 H 7.059751 7.123645 8.115785 6.647034 4.111697 21 H 7.261031 7.440066 8.247285 6.602037 4.613894 22 O 4.962030 5.101302 5.926782 4.217535 2.837842 23 H 5.055616 5.258630 6.062548 4.928147 2.138864 24 H 2.615987 2.798809 3.658027 2.139600 1.088798 25 C 4.924551 4.722436 5.857257 5.332007 3.014137 26 H 5.498742 5.136511 6.363433 6.033001 3.972222 27 H 4.951677 4.666081 5.977869 5.176672 2.692418 28 H 5.683639 5.630361 6.597498 6.030278 3.512493 29 H 5.265108 5.276583 5.827685 6.016881 4.540038 30 H 4.488703 4.205000 4.996065 5.383092 4.448756 31 H 4.279751 4.749161 4.527847 5.020323 4.438042 32 H 4.633467 4.810179 4.698939 5.606520 5.404127 33 H 2.546890 2.467410 2.617819 3.631884 4.241774 34 H 2.817052 3.359431 2.500541 3.736950 4.693243 16 17 18 19 20 16 C 0.000000 17 C 1.492550 0.000000 18 C 2.550533 1.518910 0.000000 19 H 2.814266 2.163273 1.099388 0.000000 20 H 2.822511 2.162091 1.099317 1.766588 0.000000 21 H 3.479989 2.159277 1.093413 1.789092 1.788997 22 O 2.382431 1.218834 2.394217 3.113869 3.113052 23 H 1.087624 2.206831 2.671155 2.668736 2.679217 24 H 2.051391 2.572029 4.070235 4.477623 4.538090 25 C 3.113637 4.434925 5.126795 5.339344 4.768429 26 H 4.162224 5.419600 6.083841 6.350520 5.619378 27 H 2.604786 3.705719 4.408714 4.812755 4.000653 28 H 3.271954 4.567086 4.974665 5.004803 4.549828 29 H 4.998722 6.482744 7.226566 7.153512 7.029164 30 H 5.240364 6.651317 7.647614 7.795647 7.478217 31 H 5.166440 6.583897 7.507248 7.269563 7.663570 32 H 6.307830 7.745233 8.776544 8.686196 8.833305 33 H 5.470909 6.702718 8.011463 8.173452 8.181985 34 H 5.859343 7.063103 8.322436 8.284814 8.658649 21 22 23 24 25 21 H 0.000000 22 O 2.539239 0.000000 23 H 3.741904 3.309898 0.000000 24 H 4.678116 2.437629 3.050877 0.000000 25 C 6.136539 5.233213 2.746284 3.965733 0.000000 26 H 7.064703 6.159829 3.815219 4.834260 1.098838 27 H 5.345961 4.450388 2.433365 3.523712 1.094501 28 H 6.037368 5.545250 2.551102 4.561106 1.101029 29 H 8.287981 7.244703 4.567503 5.450936 2.620290 30 H 8.629854 7.175167 5.134709 5.122158 2.847977 31 H 8.501590 7.165692 4.984412 5.129521 4.168589 32 H 9.765751 8.229635 6.205879 5.989572 4.676687 33 H 8.854921 6.855508 5.793051 4.435408 4.489297 34 H 9.157940 7.229065 6.141019 4.869398 5.422886 26 27 28 29 30 26 H 0.000000 27 H 1.775598 0.000000 28 H 1.758383 1.776127 0.000000 29 H 2.581160 3.695868 2.693652 0.000000 30 H 2.537605 3.686889 3.509569 1.751959 0.000000 31 H 4.578182 5.022739 4.277412 2.433814 3.066442 32 H 4.704274 5.579368 5.023933 2.567623 2.431957 33 H 4.645027 4.985390 5.257856 3.748443 2.625800 34 H 5.792373 5.986652 5.949035 4.305556 3.818749 31 32 33 34 31 H 0.000000 32 H 1.762548 0.000000 33 H 3.065419 2.491712 0.000000 34 H 2.535185 2.485775 1.761895 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 2.953939 -0.657107 -0.078141 2 6 0 3.221368 0.670775 0.622754 3 6 0 2.389397 1.764538 -0.041181 4 6 0 0.939510 1.378849 -0.248500 5 6 0 0.509016 0.093161 -0.183669 6 6 0 1.472428 -1.102543 0.003797 7 6 0 1.198897 -1.757291 1.378862 8 1 0 1.463926 -1.084959 2.204730 9 1 0 0.138515 -2.015072 1.493324 10 1 0 1.783348 -2.680620 1.491207 11 6 0 1.275984 -2.175632 -1.096695 12 1 0 1.294265 -1.727592 -2.098644 13 1 0 2.093473 -2.906247 -1.039501 14 1 0 0.342412 -2.739335 -0.990175 15 6 0 -0.908104 -0.270209 -0.298496 16 6 0 -1.982084 0.359165 0.213267 17 6 0 -3.353538 -0.194013 0.011242 18 6 0 -4.478107 0.562732 0.696638 19 1 0 -4.305846 0.605130 1.781618 20 1 0 -4.513639 1.601095 0.337420 21 1 0 -5.438798 0.078647 0.500960 22 8 0 -3.567719 -1.195957 -0.648903 23 1 0 -1.901579 1.255912 0.823422 24 1 0 -1.135619 -1.202498 -0.812848 25 6 0 0.066210 2.569023 -0.571433 26 1 0 0.625419 3.283673 -1.191115 27 1 0 -0.848508 2.297122 -1.107430 28 1 0 -0.223141 3.115215 0.339728 29 1 0 2.427446 2.688161 0.558300 30 1 0 2.827984 2.035480 -1.017434 31 1 0 2.963129 0.600727 1.689277 32 1 0 4.290265 0.921150 0.574551 33 1 0 3.240332 -0.555012 -1.136359 34 1 0 3.588876 -1.452010 0.339509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1056107 0.4033414 0.3306071 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 907.9849513743 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-13362/513767/Gau-21255.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000347 0.001563 -0.000010 Ang= -0.18 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) = -582.635831803 A.U. after 14 cycles NFock= 14 Conv=0.40D-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 -0.000675468 -0.000519111 -0.000113959 2 6 -0.001368519 -0.000960677 0.000731655 3 6 -0.000733725 -0.000041459 0.001264899 4 6 0.000467450 -0.001808823 0.002207452 5 6 0.000298190 -0.000776566 -0.000194822 6 6 -0.002981489 -0.000554081 -0.000435861 7 6 -0.000869579 0.001220992 0.000382071 8 1 0.000395686 -0.000005785 -0.000947941 9 1 -0.000482870 -0.000985831 0.000089475 10 1 0.000659460 -0.000146174 0.000626819 11 6 0.001427898 0.000613070 -0.000906774 12 1 -0.000772307 0.000629252 0.000095741 13 1 0.000716042 0.000092123 0.000492074 14 1 0.000645810 -0.000162268 0.001050309 15 6 -0.002235429 -0.001475448 -0.002256694 16 6 0.003636739 0.004954527 -0.000201243 17 6 -0.002285734 -0.001082459 0.007626269 18 6 0.001605817 0.001635746 0.001163034 19 1 0.000724849 -0.000700377 -0.000432197 20 1 -0.000726631 0.000598872 -0.000318699 21 1 -0.000786591 -0.001133467 0.000154280 22 8 0.000198065 -0.000427115 -0.006918240 23 1 -0.000562058 -0.001655163 -0.000338536 24 1 0.000521915 -0.000190223 -0.000657143 25 6 0.001841928 0.000703964 -0.000479542 26 1 -0.000645558 0.000312196 -0.000303657 27 1 -0.001239351 0.000318311 0.001225256 28 1 0.000215671 -0.000561002 -0.000889746 29 1 0.000712672 -0.000085235 -0.001284593 30 1 -0.000378276 0.000764180 0.000251534 31 1 0.000680790 -0.000751988 -0.000542233 32 1 0.000651752 0.001091908 -0.000134942 33 1 -0.000129551 0.000809433 0.000298204 34 1 0.001472403 0.000278677 -0.000302251 ------------------------------------------------------------------- Cartesian Forces: Max 0.007626269 RMS 0.001508577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006923624 RMS 0.000834181 Search for a local minimum. Step number 8 out of a maximum of 192 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 7 8 DE= -4.26D-04 DEPred=-4.08D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-01 DXNew= 1.8079D+00 1.7365D+00 Trust test= 1.04D+00 RLast= 5.79D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00194 0.00250 0.00328 0.00400 0.00476 Eigenvalues --- 0.00662 0.00813 0.01050 0.01339 0.01384 Eigenvalues --- 0.01932 0.02604 0.02724 0.02785 0.02896 Eigenvalues --- 0.02998 0.03408 0.04260 0.04659 0.04846 Eigenvalues --- 0.05170 0.05223 0.05372 0.05439 0.05583 Eigenvalues --- 0.05702 0.05805 0.06768 0.06811 0.07123 Eigenvalues --- 0.07209 0.07260 0.07819 0.07845 0.08518 Eigenvalues --- 0.09674 0.09944 0.12143 0.13839 0.15300 Eigenvalues --- 0.15968 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16024 0.16057 Eigenvalues --- 0.16089 0.16208 0.16266 0.17272 0.18883 Eigenvalues --- 0.20723 0.22317 0.22932 0.25080 0.25256 Eigenvalues --- 0.25605 0.27020 0.27595 0.27957 0.28173 Eigenvalues --- 0.28723 0.29281 0.29829 0.30207 0.30851 Eigenvalues --- 0.31879 0.31961 0.31974 0.31988 0.32037 Eigenvalues --- 0.32090 0.32144 0.32145 0.32154 0.32163 Eigenvalues --- 0.32173 0.32198 0.32212 0.32257 0.32278 Eigenvalues --- 0.32316 0.32394 0.33921 0.34050 0.37503 Eigenvalues --- 0.42992 0.47225 0.53947 0.57570 0.66818 Eigenvalues --- 1.08195 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-4.39247228D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.74542 1.66319 -2.00000 0.59139 Iteration 1 RMS(Cart)= 0.04417232 RMS(Int)= 0.00126169 Iteration 2 RMS(Cart)= 0.00212395 RMS(Int)= 0.00004587 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00004586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88209 0.00065 0.00008 0.00086 0.00090 2.88299 R2 2.92755 -0.00038 0.00002 -0.00103 -0.00102 2.92653 R3 2.08065 -0.00084 0.00010 -0.00076 -0.00066 2.07999 R4 2.07822 -0.00132 0.00132 -0.00250 -0.00118 2.07705 R5 2.88411 0.00056 -0.00004 0.00121 0.00119 2.88530 R6 2.07790 -0.00111 0.00036 -0.00114 -0.00078 2.07711 R7 2.07659 -0.00124 0.00081 -0.00176 -0.00095 2.07564 R8 2.86211 0.00002 -0.00005 0.00127 0.00124 2.86335 R9 2.08205 -0.00120 0.00074 -0.00209 -0.00135 2.08070 R10 2.08628 -0.00088 0.00016 -0.00110 -0.00093 2.08534 R11 2.56511 0.00138 -0.00099 0.00101 0.00003 2.56513 R12 2.85558 0.00002 0.00138 -0.00076 0.00062 2.85620 R13 2.92329 -0.00039 -0.00524 0.00360 -0.00164 2.92165 R14 2.77311 0.00136 0.00103 -0.00059 0.00044 2.77354 R15 2.92408 0.00025 -0.00341 0.00488 0.00146 2.92555 R16 2.92828 -0.00071 -0.00178 0.00104 -0.00074 2.92754 R17 2.07382 -0.00101 0.00073 -0.00136 -0.00063 2.07319 R18 2.07351 -0.00106 0.00037 -0.00125 -0.00088 2.07263 R19 2.07590 -0.00087 0.00068 -0.00146 -0.00079 2.07511 R20 2.07438 -0.00099 0.00035 -0.00103 -0.00068 2.07370 R21 2.07471 -0.00084 -0.00007 -0.00061 -0.00068 2.07403 R22 2.07067 -0.00053 0.00129 -0.00126 0.00002 2.07069 R23 2.54338 0.00288 -0.00464 0.00541 0.00077 2.54416 R24 2.05753 0.00062 0.00127 0.00003 0.00130 2.05883 R25 2.82051 -0.00208 0.00395 -0.00655 -0.00260 2.81791 R26 2.05531 -0.00054 0.00023 0.00103 0.00126 2.05657 R27 2.87032 0.00098 -0.00097 0.00261 0.00165 2.87197 R28 2.30326 0.00692 -0.00398 0.00639 0.00240 2.30567 R29 2.07754 -0.00107 0.00074 -0.00181 -0.00107 2.07647 R30 2.07741 -0.00094 0.00082 -0.00160 -0.00078 2.07663 R31 2.06625 -0.00117 -0.00008 -0.00050 -0.00058 2.06567 R32 2.07650 -0.00057 0.00031 0.00019 0.00050 2.07701 R33 2.06831 -0.00153 0.00119 -0.00345 -0.00226 2.06605 R34 2.08064 -0.00105 0.00009 -0.00128 -0.00120 2.07945 A1 1.97547 -0.00001 0.00154 -0.00438 -0.00292 1.97255 A2 1.89162 -0.00017 0.00072 0.00010 0.00081 1.89243 A3 1.93217 0.00070 -0.00239 0.00373 0.00140 1.93357 A4 1.90313 0.00010 -0.00037 0.00182 0.00146 1.90459 A5 1.90097 -0.00065 0.00049 -0.00175 -0.00122 1.89975 A6 1.85652 0.00003 -0.00006 0.00079 0.00072 1.85724 A7 1.90547 -0.00006 0.00350 -0.00313 0.00021 1.90568 A8 1.92741 -0.00015 0.00059 -0.00179 -0.00116 1.92625 A9 1.92707 0.00035 -0.00261 0.00371 0.00114 1.92820 A10 1.91726 0.00003 -0.00123 0.00053 -0.00067 1.91659 A11 1.92610 -0.00017 0.00074 -0.00068 0.00013 1.92623 A12 1.86033 0.00000 -0.00110 0.00147 0.00034 1.86067 A13 1.98111 0.00017 -0.00116 0.00162 0.00034 1.98144 A14 1.92330 0.00071 -0.00280 0.00432 0.00155 1.92486 A15 1.92197 -0.00026 0.00061 -0.00249 -0.00184 1.92013 A16 1.89760 -0.00059 0.00192 -0.00133 0.00062 1.89822 A17 1.89838 0.00005 0.00096 -0.00248 -0.00148 1.89690 A18 1.83557 -0.00012 0.00068 0.00017 0.00083 1.83640 A19 2.13917 -0.00060 -0.00118 -0.00001 -0.00131 2.13786 A20 1.96267 0.00130 -0.00245 0.00275 0.00033 1.96301 A21 2.18087 -0.00069 0.00348 -0.00274 0.00077 2.18164 A22 2.14170 0.00041 0.00323 -0.00145 0.00158 2.14327 A23 2.13775 0.00146 -0.00113 -0.00077 -0.00191 2.13584 A24 2.00370 -0.00187 -0.00207 0.00235 0.00028 2.00398 A25 1.94650 -0.00004 0.00237 -0.00347 -0.00120 1.94530 A26 1.91529 -0.00049 -0.00238 0.00297 0.00064 1.91593 A27 1.85749 0.00135 0.00223 0.00456 0.00672 1.86422 A28 1.90145 0.00081 0.00033 -0.00096 -0.00061 1.90084 A29 1.95008 -0.00165 0.00098 -0.00633 -0.00532 1.94476 A30 1.89196 0.00001 -0.00368 0.00364 -0.00007 1.89190 A31 1.94640 0.00016 -0.00214 0.00284 0.00070 1.94710 A32 1.94222 -0.00018 0.00004 -0.00043 -0.00039 1.94184 A33 1.93103 -0.00020 0.00005 0.00007 0.00012 1.93114 A34 1.87425 0.00005 0.00057 -0.00063 -0.00006 1.87419 A35 1.88546 0.00003 0.00024 -0.00076 -0.00052 1.88494 A36 1.88181 0.00016 0.00137 -0.00125 0.00012 1.88193 A37 1.94279 0.00020 -0.00020 0.00150 0.00130 1.94408 A38 1.90652 0.00007 -0.00145 0.00310 0.00165 1.90817 A39 1.97711 -0.00110 0.00083 -0.00492 -0.00409 1.97302 A40 1.88259 -0.00007 0.00155 -0.00178 -0.00022 1.88237 A41 1.88904 0.00021 0.00011 -0.00058 -0.00048 1.88855 A42 1.86187 0.00075 -0.00078 0.00280 0.00202 1.86389 A43 2.24598 -0.00060 -0.00911 -0.00658 -0.01569 2.23029 A44 2.03843 0.00047 0.00204 0.00591 0.00794 2.04638 A45 1.99686 0.00014 0.00705 0.00091 0.00796 2.00482 A46 2.10417 0.00035 0.00078 0.00569 0.00647 2.11064 A47 2.14100 -0.00180 0.00158 -0.01405 -0.01247 2.12853 A48 2.03704 0.00146 -0.00234 0.00859 0.00625 2.04328 A49 2.02037 0.00095 -0.00315 0.00457 0.00142 2.02179 A50 2.14058 -0.00058 -0.00216 0.00167 -0.00048 2.14010 A51 2.12217 -0.00037 0.00533 -0.00621 -0.00087 2.12129 A52 1.92680 0.00017 0.00017 0.00029 0.00046 1.92726 A53 1.92524 0.00050 0.00008 0.00065 0.00073 1.92597 A54 1.92749 -0.00114 0.00249 -0.00402 -0.00154 1.92595 A55 1.86619 -0.00028 -0.00031 0.00085 0.00054 1.86673 A56 1.90854 0.00045 -0.00114 0.00150 0.00036 1.90889 A57 1.90848 0.00033 -0.00141 0.00093 -0.00048 1.90800 A58 1.91628 -0.00066 0.00098 -0.00360 -0.00262 1.91365 A59 1.97358 0.00012 0.00013 0.00289 0.00302 1.97660 A60 1.94522 0.00021 0.00081 -0.00246 -0.00166 1.94356 A61 1.88674 0.00059 -0.00045 0.00089 0.00044 1.88717 A62 1.85230 0.00020 -0.00245 0.00200 -0.00046 1.85184 A63 1.88480 -0.00044 0.00081 0.00037 0.00117 1.88598 D1 -1.06381 -0.00021 0.00969 -0.01366 -0.00393 -1.06775 D2 1.04591 -0.00030 0.01076 -0.01614 -0.00535 1.04056 D3 3.09890 -0.00017 0.00814 -0.01315 -0.00495 3.09395 D4 1.04954 -0.00020 0.01071 -0.01411 -0.00341 1.04613 D5 -3.12393 -0.00030 0.01178 -0.01659 -0.00483 -3.12875 D6 -1.07093 -0.00017 0.00916 -0.01360 -0.00443 -1.07536 D7 3.07940 0.00012 0.00973 -0.01102 -0.00128 3.07812 D8 -1.09407 0.00002 0.01080 -0.01349 -0.00270 -1.09677 D9 0.95893 0.00015 0.00818 -0.01050 -0.00230 0.95663 D10 0.70268 0.00036 -0.01077 0.02343 0.01259 0.71528 D11 -1.40599 -0.00030 -0.01114 0.02491 0.01371 -1.39228 D12 2.83354 -0.00081 -0.00678 0.01656 0.00971 2.84325 D13 -1.40416 0.00051 -0.01242 0.02489 0.01246 -1.39170 D14 2.77035 -0.00015 -0.01279 0.02637 0.01358 2.78393 D15 0.72670 -0.00066 -0.00843 0.01801 0.00957 0.73628 D16 2.85989 0.00078 -0.01242 0.02391 0.01147 2.87136 D17 0.75122 0.00011 -0.01279 0.02539 0.01259 0.76381 D18 -1.29243 -0.00039 -0.00843 0.01704 0.00859 -1.28385 D19 0.83159 -0.00017 0.00260 -0.00525 -0.00265 0.82894 D20 2.96457 -0.00029 0.00218 -0.00260 -0.00044 2.96414 D21 -1.30141 -0.00017 0.00172 -0.00132 0.00040 -1.30100 D22 -1.28431 0.00003 0.00044 -0.00139 -0.00094 -1.28524 D23 0.84867 -0.00008 0.00001 0.00126 0.00128 0.84995 D24 2.86588 0.00004 -0.00044 0.00253 0.00212 2.86800 D25 2.95265 0.00011 0.00209 -0.00310 -0.00102 2.95162 D26 -1.19756 0.00000 0.00166 -0.00045 0.00119 -1.19637 D27 0.81965 0.00012 0.00121 0.00082 0.00203 0.82168 D28 -0.28614 0.00030 -0.01360 0.01366 0.00008 -0.28606 D29 2.88673 0.00018 -0.00733 0.01381 0.00642 2.89314 D30 -2.43331 -0.00030 -0.01063 0.00795 -0.00262 -2.43593 D31 0.73955 -0.00042 -0.00436 0.00810 0.00372 0.74327 D32 1.85989 0.00012 -0.01291 0.00973 -0.00315 1.85675 D33 -1.25043 -0.00000 -0.00664 0.00989 0.00319 -1.24724 D34 -0.08064 -0.00019 0.01348 -0.00330 0.01022 -0.07042 D35 3.07085 -0.00004 0.03575 -0.01990 0.01570 3.08656 D36 3.02569 -0.00002 0.00638 -0.00336 0.00305 3.02874 D37 -0.10600 0.00013 0.02865 -0.01996 0.00854 -0.09746 D38 0.62552 0.00015 0.04098 0.01274 0.05372 0.67923 D39 2.73418 0.00052 0.04119 0.01326 0.05444 2.78861 D40 -1.42177 0.00019 0.04292 0.01402 0.05693 -1.36484 D41 -2.48392 0.00002 0.04745 0.01283 0.06029 -2.42363 D42 -0.37526 0.00039 0.04765 0.01335 0.06101 -0.31425 D43 1.75198 0.00006 0.04938 0.01411 0.06350 1.81548 D44 -0.12685 -0.00018 -0.00110 -0.01542 -0.01646 -0.14331 D45 1.98988 -0.00027 -0.00232 -0.01458 -0.01683 1.97305 D46 -2.20340 -0.00075 -0.00605 -0.01462 -0.02060 -2.22400 D47 3.00554 -0.00030 -0.02140 -0.00000 -0.02157 2.98396 D48 -1.16091 -0.00040 -0.02262 0.00084 -0.02195 -1.18286 D49 0.92900 -0.00088 -0.02634 0.00080 -0.02572 0.90327 D50 -0.69109 0.00013 -0.07047 -0.01245 -0.08281 -0.77390 D51 2.52114 -0.00016 -0.07017 -0.01709 -0.08716 2.43398 D52 2.45968 0.00027 -0.04982 -0.02782 -0.07773 2.38195 D53 -0.61128 -0.00003 -0.04952 -0.03246 -0.08209 -0.69336 D54 0.97526 -0.00026 0.00327 0.01502 0.01827 0.99353 D55 3.06770 -0.00021 0.00257 0.01585 0.01840 3.08610 D56 -1.12380 -0.00026 0.00435 0.01404 0.01838 -1.10542 D57 -1.16041 -0.00042 0.00165 0.01805 0.01973 -1.14068 D58 0.93202 -0.00037 0.00095 0.01888 0.01987 0.95189 D59 3.02371 -0.00043 0.00274 0.01707 0.01984 3.04356 D60 2.99720 0.00109 0.00252 0.02411 0.02661 3.02381 D61 -1.19355 0.00114 0.00183 0.02494 0.02675 -1.16680 D62 0.89814 0.00108 0.00361 0.02313 0.02672 0.92486 D63 -1.24696 0.00010 -0.02231 0.03918 0.01691 -1.23005 D64 0.83008 0.00018 -0.02144 0.03989 0.01849 0.84857 D65 2.90270 0.00048 -0.02289 0.04241 0.01956 2.92225 D66 0.88163 -0.00005 -0.01747 0.03412 0.01663 0.89826 D67 2.95867 0.00003 -0.01660 0.03483 0.01822 2.97688 D68 -1.25190 0.00033 -0.01805 0.03735 0.01928 -1.23262 D69 2.97711 -0.00005 -0.01881 0.03141 0.01258 2.98969 D70 -1.22903 0.00003 -0.01794 0.03213 0.01416 -1.21487 D71 0.84358 0.00033 -0.01939 0.03465 0.01523 0.85881 D72 -3.11411 -0.00002 0.00006 -0.00343 -0.00335 -3.11746 D73 -0.02163 0.00028 0.00061 0.00268 0.00327 -0.01836 D74 -0.04175 0.00028 -0.00037 0.00130 0.00094 -0.04081 D75 3.05072 0.00058 0.00019 0.00741 0.00757 3.05829 D76 3.08743 0.00028 0.00043 0.00485 0.00532 3.09274 D77 -0.04214 -0.00004 -0.00593 0.00098 -0.00494 -0.04708 D78 -0.00788 0.00008 -0.00018 -0.00028 -0.00048 -0.00836 D79 -3.13745 -0.00024 -0.00655 -0.00416 -0.01074 3.13500 D80 -1.01790 -0.00021 0.00045 -0.00206 -0.00161 -1.01950 D81 1.04082 -0.00014 0.00022 -0.00044 -0.00021 1.04061 D82 -3.13068 -0.00014 0.00014 -0.00149 -0.00134 -3.13202 D83 2.11181 0.00010 0.00671 0.00183 0.00853 2.12034 D84 -2.11265 0.00017 0.00648 0.00345 0.00993 -2.10272 D85 -0.00097 0.00017 0.00640 0.00240 0.00880 0.00783 Item Value Threshold Converged? Maximum Force 0.006924 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.190194 0.001800 NO RMS Displacement 0.044583 0.001200 NO Predicted change in Energy=-1.843807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122300 0.076796 0.062210 2 6 0 -0.007341 0.008420 1.581946 3 6 0 1.464380 -0.116705 1.968741 4 6 0 2.363605 0.872050 1.254838 5 6 0 1.970019 1.545113 0.143697 6 6 0 0.608291 1.299371 -0.545966 7 6 0 -0.269171 2.565156 -0.389230 8 1 0 -0.525944 2.750176 0.661212 9 1 0 0.249192 3.457016 -0.761830 10 1 0 -1.205092 2.459832 -0.953841 11 6 0 0.783628 1.010110 -2.057775 12 1 0 1.521129 0.216079 -2.230391 13 1 0 -0.174167 0.676691 -2.477336 14 1 0 1.090160 1.892487 -2.630608 15 6 0 2.817214 2.551797 -0.506673 16 6 0 3.532205 3.530926 0.078684 17 6 0 4.322490 4.496135 -0.738275 18 6 0 5.032590 5.593918 0.036556 19 1 0 4.308855 6.184493 0.615202 20 1 0 5.738990 5.157835 0.756574 21 1 0 5.573866 6.252778 -0.647409 22 8 0 4.399838 4.420267 -1.953561 23 1 0 3.530611 3.679561 1.156775 24 1 0 2.837844 2.557972 -1.595944 25 6 0 3.732430 0.969828 1.888241 26 1 0 4.065414 -0.028741 2.204490 27 1 0 4.489769 1.384339 1.217468 28 1 0 3.709322 1.586579 2.799259 29 1 0 1.586042 0.014424 3.055173 30 1 0 1.824734 -1.138239 1.758125 31 1 0 -0.437267 0.910837 2.039071 32 1 0 -0.579049 -0.844224 1.972579 33 1 0 0.304372 -0.845420 -0.360842 34 1 0 -1.176296 0.102315 -0.248462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525611 0.000000 3 C 2.487942 1.526837 0.000000 4 C 2.869584 2.544453 1.515222 0.000000 5 C 2.557419 2.887895 2.519543 1.357409 0.000000 6 C 1.548655 2.563898 3.010301 2.550809 1.546068 7 C 2.533240 3.238980 3.969585 3.535686 2.517631 8 H 2.769240 2.938355 3.726933 3.497034 2.819544 9 H 3.498990 4.177548 4.658775 3.901249 2.727012 10 H 2.807785 3.724814 4.722934 4.487194 3.481756 11 C 2.487191 3.857018 4.236268 3.672710 2.557388 12 H 2.824231 4.112574 4.212681 3.645118 2.757558 13 H 2.609954 4.117304 4.804365 4.517475 3.495927 14 H 3.466708 4.743399 5.032982 4.214220 2.931142 15 C 3.884585 4.336959 3.883135 2.475931 1.467697 16 C 5.028588 5.215001 4.599286 3.133463 2.527470 17 C 6.318820 6.653604 6.064241 4.576431 3.875632 18 C 7.550641 7.680294 7.005474 5.559113 5.077759 19 H 7.566036 7.596580 7.044729 5.693434 5.216926 20 H 7.788056 7.760028 6.896551 5.478088 5.256665 21 H 8.431644 8.666712 8.018879 6.548019 5.981277 22 O 6.586259 7.168503 6.677236 5.199031 4.309179 23 H 5.246117 5.116166 4.397753 3.041980 2.831544 24 H 4.203351 4.969334 4.663398 3.345773 2.192112 25 C 4.357847 3.873500 2.516164 1.511436 2.545678 26 H 4.705045 4.120227 2.613177 2.146955 3.333851 27 H 4.931072 4.716990 3.459844 2.187330 2.743716 28 H 4.944917 4.217347 2.937805 2.169503 3.174729 29 H 3.446759 2.170092 1.101059 2.140405 3.311667 30 H 2.853661 2.168494 1.103515 2.141248 3.134943 31 H 2.168596 1.099162 2.162649 2.908850 3.128861 32 H 2.169425 1.098383 2.169079 3.481373 3.943538 33 H 1.100683 2.144909 2.702518 3.130585 2.956956 34 H 1.099125 2.173860 3.455016 3.922155 3.483497 6 7 8 9 10 6 C 0.000000 7 C 1.548133 0.000000 8 H 2.201954 1.097084 0.000000 9 H 2.197948 1.096788 1.767910 0.000000 10 H 2.191207 1.098101 1.775932 1.773749 0.000000 11 C 1.549188 2.512090 3.483634 2.820008 2.697290 12 H 2.200928 3.480403 4.355861 3.778646 3.754502 13 H 2.174893 2.817004 3.778038 3.294297 2.561920 14 H 2.220296 2.706296 3.766099 2.578237 2.898553 15 C 2.539578 3.088647 3.546832 2.734824 4.048131 16 C 3.730858 3.949951 4.173426 3.389705 4.965414 17 C 4.904238 4.993381 5.339873 4.203817 5.894672 18 C 6.193293 6.120732 6.274900 5.299497 7.050677 19 H 6.237540 5.921723 5.930593 5.080966 6.836564 20 H 6.550452 6.643256 6.712326 5.944428 7.643626 21 H 7.014518 6.914209 7.154606 6.015109 7.773970 22 O 5.108536 5.261959 5.821475 4.424470 6.021460 23 H 4.135769 4.250926 4.191060 3.807661 5.326286 24 H 2.767207 3.333129 4.055461 2.864462 4.094784 25 C 3.974192 4.872859 4.775875 5.034076 5.888689 26 H 4.613089 5.678407 5.584322 5.959287 6.629199 27 H 4.264129 5.159779 5.228032 5.118213 6.188918 28 H 4.570494 5.191578 4.884944 5.305882 6.244981 29 H 3.946554 4.670328 4.204269 5.311132 5.462841 30 H 3.567985 4.765576 4.674257 5.472557 5.429615 31 H 2.815416 2.943072 2.299897 3.846986 3.456365 32 H 3.513950 4.159091 3.826515 5.163685 4.457874 33 H 2.174113 3.458581 3.829142 4.321433 3.681686 34 H 2.169379 2.628360 2.874305 3.680975 2.460950 11 12 13 14 15 11 C 0.000000 12 H 1.097355 0.000000 13 H 1.097529 1.774028 0.000000 14 H 1.095760 1.776584 1.760731 0.000000 15 C 2.986334 3.179091 4.043254 2.815761 0.000000 16 C 4.298099 4.512701 5.330768 3.998541 1.346309 17 C 5.139747 5.328500 6.150805 4.561564 2.469806 18 C 6.591752 6.811061 7.590065 6.029686 3.802300 19 H 6.807810 7.175708 7.745784 6.270295 4.084125 20 H 7.048390 7.150753 8.093470 6.614161 4.113879 21 H 7.240241 7.441253 8.214698 6.561161 4.616946 22 O 4.971620 5.102822 5.933820 4.219245 2.844181 23 H 5.000522 5.244675 5.995780 4.847031 2.132568 24 H 2.613230 2.760566 3.659000 2.137241 1.089484 25 C 4.926266 4.735094 5.865636 5.315345 3.012616 26 H 5.478707 5.118739 6.355405 5.993449 3.945577 27 H 4.960116 4.697381 5.992049 5.159772 2.670779 28 H 5.699367 5.653657 6.614517 6.036311 3.557624 29 H 5.270436 5.289808 5.843423 6.008422 4.543214 30 H 4.501156 4.223105 5.022819 5.383854 4.441925 31 H 4.276048 4.748296 4.530119 5.010247 4.445808 32 H 4.641034 4.816632 4.720048 5.609383 5.405021 33 H 2.559738 2.470322 2.650541 3.642174 4.228088 34 H 2.817625 3.349192 2.510389 3.743816 4.691989 16 17 18 19 20 16 C 0.000000 17 C 1.491173 0.000000 18 C 2.551247 1.519780 0.000000 19 H 2.816461 2.163941 1.098820 0.000000 20 H 2.824229 2.163075 1.098906 1.766154 0.000000 21 H 3.479090 2.158702 1.093107 1.788603 1.788109 22 O 2.381960 1.220107 2.395495 3.117582 3.111619 23 H 1.088290 2.210221 2.678730 2.678367 2.687451 24 H 2.057464 2.587710 4.086432 4.494963 4.550855 25 C 3.142262 4.436394 5.147947 5.398669 4.779787 26 H 4.180262 5.403744 6.103249 6.417895 5.638961 27 H 2.611819 3.679155 4.405651 4.841171 4.001531 28 H 3.348639 4.621216 5.044039 5.125462 4.587590 29 H 5.001283 6.477973 7.219522 7.171955 6.998944 30 H 5.247579 6.649584 7.653501 7.816620 7.480980 31 H 5.144385 6.574442 7.473998 7.236334 7.604469 32 H 6.295331 7.739072 8.757188 8.668157 8.798921 33 H 5.455685 6.694769 7.998690 8.149124 8.174519 34 H 5.833728 7.055651 8.293926 8.235635 8.624939 21 22 23 24 25 21 H 0.000000 22 O 2.538203 0.000000 23 H 3.748522 3.313366 0.000000 24 H 4.694372 2.456798 3.052106 0.000000 25 C 6.142473 5.206766 2.813970 3.932179 0.000000 26 H 7.061602 6.098762 3.890401 4.758289 1.099105 27 H 5.324916 4.390942 2.488315 3.467212 1.093307 28 H 6.093394 5.576370 2.666508 4.584855 1.100396 29 H 8.278220 7.239912 4.562729 5.446975 2.623263 30 H 8.629584 7.162735 5.146148 5.092952 2.846081 31 H 8.478633 7.187127 4.918164 5.162629 4.172841 32 H 9.751417 8.241284 6.165994 5.998704 4.678327 33 H 8.845004 6.858356 5.760836 4.418940 4.483869 34 H 9.140681 7.255711 6.076706 4.894822 5.423437 26 27 28 29 30 26 H 0.000000 27 H 1.775129 0.000000 28 H 1.757786 1.775405 0.000000 29 H 2.621605 3.699387 2.654333 0.000000 30 H 2.539857 3.709194 3.472789 1.751553 0.000000 31 H 4.602641 5.017462 4.269510 2.435118 3.065012 32 H 4.721211 5.588346 4.998233 2.568444 2.431175 33 H 4.625293 4.998043 5.243524 3.748489 2.624361 34 H 5.788754 5.991397 5.946504 4.307231 3.817270 31 32 33 34 31 H 0.000000 32 H 1.762034 0.000000 33 H 3.064972 2.495053 0.000000 34 H 2.536273 2.487099 1.761593 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 2.949464 -0.667458 -0.078005 2 6 0 3.221383 0.659158 0.624589 3 6 0 2.395091 1.757638 -0.040102 4 6 0 0.944012 1.377466 -0.253965 5 6 0 0.510337 0.092621 -0.193460 6 6 0 1.466535 -1.105469 0.008012 7 6 0 1.187988 -1.742642 1.391174 8 1 0 1.437218 -1.055394 2.209201 9 1 0 0.130102 -2.011104 1.499572 10 1 0 1.782008 -2.656736 1.523082 11 6 0 1.255090 -2.187531 -1.080297 12 1 0 1.289044 -1.753843 -2.087744 13 1 0 2.054904 -2.935713 -1.008940 14 1 0 0.307097 -2.726138 -0.971198 15 6 0 -0.905865 -0.266250 -0.333873 16 6 0 -1.968824 0.331710 0.236310 17 6 0 -3.350115 -0.182739 0.010528 18 6 0 -4.456738 0.538698 0.761957 19 1 0 -4.274812 0.497630 1.844833 20 1 0 -4.479960 1.600812 0.480941 21 1 0 -5.425839 0.084500 0.539628 22 8 0 -3.588729 -1.124508 -0.727574 23 1 0 -1.860208 1.180692 0.908477 24 1 0 -1.139712 -1.153880 -0.920734 25 6 0 0.077214 2.570255 -0.586159 26 1 0 0.626121 3.252285 -1.250665 27 1 0 -0.860977 2.298558 -1.077380 28 1 0 -0.165920 3.152467 0.315387 29 1 0 2.434749 2.680594 0.558989 30 1 0 2.837641 2.025739 -1.014790 31 1 0 2.959286 0.588677 1.689716 32 1 0 4.290878 0.905420 0.580075 33 1 0 3.234589 -0.565584 -1.136225 34 1 0 3.580183 -1.465661 0.338101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1046164 0.4029317 0.3321169 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 908.1586653455 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= 1.42D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513767/Gau-21255.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001662 -0.000522 0.001826 Ang= -0.29 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) = -582.636049698 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000479343 -0.000147188 -0.000156852 2 6 -0.000948437 -0.000741443 0.000634771 3 6 -0.000761928 0.000227307 0.000704049 4 6 0.000192719 -0.001162563 0.001475573 5 6 0.000272446 -0.001881909 0.000414614 6 6 -0.002539761 -0.000367981 -0.000688534 7 6 -0.000608310 0.000867319 0.000339284 8 1 0.000327160 -0.000079462 -0.000809928 9 1 -0.000243772 -0.000794612 0.000086579 10 1 0.000503987 -0.000204505 0.000343503 11 6 0.000730376 0.000674315 -0.000741095 12 1 -0.000557756 0.000446800 0.000202749 13 1 0.000503493 -0.000015840 0.000394597 14 1 0.000291486 -0.000367966 0.000846839 15 6 -0.000612253 0.000136216 -0.001808164 16 6 0.002336375 0.003590028 -0.000110976 17 6 -0.000994246 -0.001052531 0.005651377 18 6 0.000903020 0.001464680 0.000604141 19 1 0.000565166 -0.000508245 -0.000127039 20 1 -0.000639584 0.000340813 -0.000249166 21 1 -0.000691259 -0.000971730 0.000053228 22 8 0.000005770 -0.000419498 -0.004860676 23 1 -0.000234685 -0.001154368 -0.000445815 24 1 0.000344752 0.000011742 -0.000080716 25 6 0.001210183 0.000298632 -0.000550012 26 1 -0.000487248 0.000327096 -0.000153340 27 1 -0.000946257 0.000288360 0.000830405 28 1 0.000138019 -0.000242362 -0.000645115 29 1 0.000588900 -0.000066601 -0.000871351 30 1 -0.000208965 0.000514816 0.000302837 31 1 0.000486057 -0.000671524 -0.000392975 32 1 0.000530336 0.000820170 -0.000088256 33 1 0.000000202 0.000699661 0.000126463 34 1 0.001023357 0.000142371 -0.000230999 ------------------------------------------------------------------- Cartesian Forces: Max 0.005651377 RMS 0.001089406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004867658 RMS 0.000597520 Search for a local minimum. Step number 9 out of a maximum of 192 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 8 9 DE= -2.18D-04 DEPred=-1.84D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 2.9204D+00 7.3755D-01 Trust test= 1.18D+00 RLast= 2.46D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00223 0.00249 0.00314 0.00401 0.00477 Eigenvalues --- 0.00661 0.00843 0.01039 0.01338 0.01513 Eigenvalues --- 0.01970 0.02604 0.02715 0.02779 0.02865 Eigenvalues --- 0.03001 0.03404 0.04260 0.04643 0.04849 Eigenvalues --- 0.05182 0.05225 0.05369 0.05440 0.05571 Eigenvalues --- 0.05672 0.05810 0.06759 0.06809 0.07135 Eigenvalues --- 0.07199 0.07279 0.07807 0.07847 0.08434 Eigenvalues --- 0.09616 0.09937 0.12037 0.13361 0.14993 Eigenvalues --- 0.15733 0.15974 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16020 0.16054 Eigenvalues --- 0.16106 0.16215 0.16265 0.16395 0.18861 Eigenvalues --- 0.21055 0.22397 0.22964 0.24523 0.25251 Eigenvalues --- 0.25408 0.27066 0.27566 0.28066 0.28473 Eigenvalues --- 0.28732 0.29297 0.29986 0.30218 0.30898 Eigenvalues --- 0.31866 0.31947 0.31968 0.31988 0.32044 Eigenvalues --- 0.32090 0.32138 0.32145 0.32150 0.32166 Eigenvalues --- 0.32174 0.32197 0.32213 0.32234 0.32284 Eigenvalues --- 0.32308 0.32441 0.33927 0.34272 0.34418 Eigenvalues --- 0.39884 0.46511 0.53355 0.56699 0.66602 Eigenvalues --- 0.96073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-3.45788899D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.63990 -0.89422 -0.30430 0.66050 -0.10188 Iteration 1 RMS(Cart)= 0.04555046 RMS(Int)= 0.00098563 Iteration 2 RMS(Cart)= 0.00162252 RMS(Int)= 0.00002505 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00002505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88299 0.00057 0.00044 0.00130 0.00174 2.88472 R2 2.92653 -0.00044 -0.00141 -0.00195 -0.00340 2.92314 R3 2.07999 -0.00063 -0.00091 -0.00103 -0.00194 2.07806 R4 2.07705 -0.00091 -0.00202 -0.00081 -0.00282 2.07422 R5 2.88530 0.00028 0.00047 0.00009 0.00057 2.88587 R6 2.07711 -0.00091 -0.00132 -0.00162 -0.00294 2.07417 R7 2.07564 -0.00094 -0.00174 -0.00137 -0.00311 2.07253 R8 2.86335 -0.00014 0.00045 -0.00048 0.00000 2.86336 R9 2.08070 -0.00080 -0.00163 -0.00079 -0.00242 2.07828 R10 2.08534 -0.00060 -0.00083 -0.00073 -0.00156 2.08378 R11 2.56513 0.00041 0.00263 -0.00001 0.00264 2.56777 R12 2.85620 -0.00025 -0.00063 -0.00077 -0.00139 2.85481 R13 2.92165 0.00053 0.00298 0.00260 0.00556 2.92720 R14 2.77354 0.00216 -0.00029 0.00400 0.00371 2.77726 R15 2.92555 -0.00016 0.00175 -0.00291 -0.00116 2.92439 R16 2.92754 -0.00071 -0.00012 -0.00282 -0.00295 2.92459 R17 2.07319 -0.00086 -0.00140 -0.00151 -0.00291 2.07028 R18 2.07263 -0.00079 -0.00136 -0.00118 -0.00254 2.07009 R19 2.07511 -0.00059 -0.00116 -0.00048 -0.00164 2.07347 R20 2.07370 -0.00073 -0.00118 -0.00102 -0.00220 2.07150 R21 2.07403 -0.00059 -0.00065 -0.00079 -0.00144 2.07259 R22 2.07069 -0.00066 -0.00119 -0.00141 -0.00260 2.06809 R23 2.54416 0.00183 0.00535 0.00066 0.00601 2.55017 R24 2.05883 0.00009 0.00008 -0.00048 -0.00041 2.05842 R25 2.81791 -0.00178 -0.00534 -0.00239 -0.00773 2.81018 R26 2.05657 -0.00060 -0.00139 -0.00189 -0.00328 2.05329 R27 2.87197 0.00044 0.00181 -0.00003 0.00178 2.87375 R28 2.30567 0.00487 0.00535 0.00175 0.00710 2.31277 R29 2.07647 -0.00071 -0.00148 -0.00065 -0.00213 2.07433 R30 2.07663 -0.00071 -0.00138 -0.00090 -0.00228 2.07435 R31 2.06567 -0.00096 -0.00104 -0.00180 -0.00284 2.06284 R32 2.07701 -0.00049 -0.00088 -0.00090 -0.00177 2.07523 R33 2.06605 -0.00106 -0.00213 -0.00108 -0.00321 2.06284 R34 2.07945 -0.00067 -0.00106 -0.00076 -0.00182 2.07762 A1 1.97255 0.00007 -0.00377 0.00105 -0.00283 1.96972 A2 1.89243 -0.00003 0.00037 0.00071 0.00112 1.89355 A3 1.93357 0.00044 0.00376 0.00174 0.00551 1.93907 A4 1.90459 -0.00010 0.00053 -0.00344 -0.00289 1.90169 A5 1.89975 -0.00042 -0.00131 -0.00036 -0.00161 1.89815 A6 1.85724 0.00004 0.00066 0.00017 0.00080 1.85804 A7 1.90568 -0.00002 -0.00318 0.00145 -0.00171 1.90397 A8 1.92625 -0.00016 -0.00121 -0.00063 -0.00185 1.92440 A9 1.92820 0.00033 0.00371 0.00140 0.00511 1.93331 A10 1.91659 0.00003 -0.00006 -0.00105 -0.00114 1.91545 A11 1.92623 -0.00017 -0.00020 -0.00053 -0.00073 1.92551 A12 1.86067 -0.00001 0.00104 -0.00072 0.00033 1.86100 A13 1.98144 0.00015 0.00217 0.00172 0.00391 1.98536 A14 1.92486 0.00054 0.00434 0.00168 0.00601 1.93087 A15 1.92013 -0.00013 -0.00187 0.00003 -0.00184 1.91830 A16 1.89822 -0.00043 -0.00304 -0.00212 -0.00518 1.89304 A17 1.89690 -0.00001 -0.00111 0.00007 -0.00104 1.89586 A18 1.83640 -0.00014 -0.00080 -0.00169 -0.00249 1.83391 A19 2.13786 -0.00021 0.00034 0.00086 0.00123 2.13909 A20 1.96301 0.00120 0.00206 0.00126 0.00332 1.96633 A21 2.18164 -0.00099 -0.00242 -0.00196 -0.00438 2.17726 A22 2.14327 0.00019 -0.00308 -0.00042 -0.00353 2.13974 A23 2.13584 0.00036 0.00647 0.00044 0.00696 2.14280 A24 2.00398 -0.00055 -0.00343 0.00003 -0.00334 2.00063 A25 1.94530 -0.00017 -0.00224 -0.00072 -0.00298 1.94232 A26 1.91593 -0.00016 0.00145 0.00070 0.00213 1.91806 A27 1.86422 0.00076 0.00428 0.00110 0.00542 1.86964 A28 1.90084 0.00055 0.00230 0.00322 0.00554 1.90639 A29 1.94476 -0.00084 -0.00810 -0.00198 -0.01005 1.93471 A30 1.89190 -0.00013 0.00246 -0.00243 -0.00002 1.89188 A31 1.94710 0.00010 0.00139 -0.00030 0.00109 1.94819 A32 1.94184 -0.00029 0.00004 -0.00173 -0.00169 1.94014 A33 1.93114 -0.00027 -0.00083 -0.00177 -0.00260 1.92854 A34 1.87419 0.00012 0.00007 0.00118 0.00126 1.87544 A35 1.88494 0.00012 0.00006 0.00146 0.00152 1.88646 A36 1.88193 0.00024 -0.00078 0.00139 0.00061 1.88254 A37 1.94408 -0.00004 -0.00054 -0.00224 -0.00279 1.94129 A38 1.90817 -0.00000 0.00210 -0.00015 0.00195 1.91011 A39 1.97302 -0.00066 -0.00304 -0.00062 -0.00367 1.96935 A40 1.88237 0.00001 -0.00063 0.00030 -0.00032 1.88205 A41 1.88855 0.00023 -0.00089 0.00054 -0.00037 1.88818 A42 1.86389 0.00052 0.00321 0.00242 0.00564 1.86953 A43 2.23029 -0.00003 0.00974 0.00254 0.01226 2.24255 A44 2.04638 0.00023 -0.00264 -0.00017 -0.00283 2.04355 A45 2.00482 -0.00019 -0.00683 -0.00205 -0.00890 1.99592 A46 2.11064 -0.00025 -0.00062 -0.00238 -0.00302 2.10762 A47 2.12853 -0.00089 -0.00341 -0.00007 -0.00349 2.12504 A48 2.04328 0.00115 0.00416 0.00265 0.00680 2.05008 A49 2.02179 0.00093 0.00379 0.00223 0.00598 2.02776 A50 2.14010 -0.00078 0.00088 -0.00304 -0.00221 2.13789 A51 2.12129 -0.00015 -0.00461 0.00077 -0.00389 2.11741 A52 1.92726 0.00027 0.00014 0.00186 0.00200 1.92926 A53 1.92597 0.00023 0.00143 -0.00005 0.00138 1.92735 A54 1.92595 -0.00103 -0.00452 -0.00377 -0.00829 1.91767 A55 1.86673 -0.00026 0.00017 -0.00125 -0.00108 1.86565 A56 1.90889 0.00041 0.00146 0.00159 0.00306 1.91196 A57 1.90800 0.00041 0.00151 0.00173 0.00324 1.91124 A58 1.91365 -0.00035 -0.00131 0.00091 -0.00039 1.91326 A59 1.97660 -0.00007 -0.00058 -0.00153 -0.00211 1.97449 A60 1.94356 0.00009 0.00030 -0.00026 0.00005 1.94361 A61 1.88717 0.00051 0.00109 0.00227 0.00336 1.89053 A62 1.85184 0.00015 0.00216 0.00025 0.00242 1.85426 A63 1.88598 -0.00031 -0.00147 -0.00148 -0.00295 1.88302 D1 -1.06775 -0.00008 -0.01179 0.00296 -0.00880 -1.07654 D2 1.04056 -0.00015 -0.01465 0.00219 -0.01245 1.02811 D3 3.09395 -0.00006 -0.01182 0.00178 -0.01004 3.08391 D4 1.04613 -0.00019 -0.01329 -0.00022 -0.01350 1.03263 D5 -3.12875 -0.00026 -0.01615 -0.00099 -0.01714 3.13729 D6 -1.07536 -0.00017 -0.01332 -0.00140 -0.01474 -1.09010 D7 3.07812 0.00008 -0.01018 0.00138 -0.00876 3.06936 D8 -1.09677 0.00001 -0.01303 0.00061 -0.01240 -1.10917 D9 0.95663 0.00010 -0.01021 0.00020 -0.01000 0.94663 D10 0.71528 0.00021 0.02075 0.00406 0.02483 0.74011 D11 -1.39228 -0.00025 0.01835 0.00000 0.01838 -1.37390 D12 2.84325 -0.00043 0.01229 0.00190 0.01420 2.85745 D13 -1.39170 0.00028 0.02238 0.00488 0.02728 -1.36442 D14 2.78393 -0.00018 0.01997 0.00083 0.02082 2.80476 D15 0.73628 -0.00036 0.01391 0.00272 0.01665 0.75292 D16 2.87136 0.00053 0.02202 0.00675 0.02878 2.90014 D17 0.76381 0.00006 0.01962 0.00269 0.02233 0.78613 D18 -1.28385 -0.00012 0.01356 0.00459 0.01815 -1.26570 D19 0.82894 -0.00023 -0.00614 -0.00798 -0.01412 0.81482 D20 2.96414 -0.00028 -0.00530 -0.00825 -0.01355 2.95059 D21 -1.30100 -0.00021 -0.00485 -0.00930 -0.01416 -1.31516 D22 -1.28524 -0.00004 -0.00261 -0.00746 -0.01007 -1.29531 D23 0.84995 -0.00009 -0.00177 -0.00773 -0.00949 0.84046 D24 2.86800 -0.00003 -0.00131 -0.00878 -0.01010 2.85790 D25 2.95162 0.00006 -0.00372 -0.00564 -0.00935 2.94227 D26 -1.19637 0.00000 -0.00288 -0.00591 -0.00878 -1.20514 D27 0.82168 0.00007 -0.00243 -0.00696 -0.00939 0.81229 D28 -0.28606 0.00022 0.01521 0.00517 0.02036 -0.26570 D29 2.89314 0.00010 0.01424 0.00095 0.01521 2.90835 D30 -2.43593 -0.00026 0.01039 0.00338 0.01375 -2.42218 D31 0.74327 -0.00037 0.00941 -0.00083 0.00860 0.75187 D32 1.85675 0.00014 0.01348 0.00644 0.01990 1.87664 D33 -1.24724 0.00002 0.01251 0.00222 0.01475 -1.23249 D34 -0.07042 -0.00007 -0.00640 0.00250 -0.00392 -0.07434 D35 3.08656 -0.00012 -0.01288 -0.00156 -0.01438 3.07218 D36 3.02874 0.00011 -0.00526 0.00733 0.00205 3.03079 D37 -0.09746 0.00006 -0.01174 0.00328 -0.00840 -0.10587 D38 0.67923 0.00010 -0.02001 0.00554 -0.01448 0.66475 D39 2.78861 0.00046 -0.01995 0.00807 -0.01188 2.77673 D40 -1.36484 0.00007 -0.02206 0.00482 -0.01724 -1.38208 D41 -2.42363 -0.00005 -0.02103 0.00112 -0.01991 -2.44354 D42 -0.31425 0.00031 -0.02096 0.00365 -0.01731 -0.33156 D43 1.81548 -0.00007 -0.02308 0.00040 -0.02267 1.79281 D44 -0.14331 -0.00019 -0.01182 -0.00707 -0.01888 -0.16219 D45 1.97305 -0.00014 -0.00990 -0.00450 -0.01442 1.95863 D46 -2.22400 -0.00047 -0.01039 -0.00666 -0.01708 -2.24108 D47 2.98396 -0.00013 -0.00594 -0.00329 -0.00913 2.97484 D48 -1.18286 -0.00008 -0.00402 -0.00072 -0.00467 -1.18752 D49 0.90327 -0.00041 -0.00451 -0.00288 -0.00732 0.89595 D50 -0.77390 0.00044 0.06603 0.00766 0.07364 -0.70025 D51 2.43398 0.00016 0.06104 0.00159 0.06258 2.49656 D52 2.38195 0.00039 0.06001 0.00390 0.06396 2.44591 D53 -0.69336 0.00011 0.05502 -0.00217 0.05290 -0.64047 D54 0.99353 -0.00014 0.03411 -0.00148 0.03262 1.02614 D55 3.08610 -0.00012 0.03517 -0.00136 0.03380 3.11989 D56 -1.10542 -0.00018 0.03367 -0.00192 0.03173 -1.07369 D57 -1.14068 -0.00018 0.03447 -0.00310 0.03137 -1.10931 D58 0.95189 -0.00015 0.03553 -0.00298 0.03255 0.98444 D59 3.04356 -0.00021 0.03403 -0.00355 0.03049 3.07405 D60 3.02381 0.00060 0.04142 -0.00115 0.04028 3.06409 D61 -1.16680 0.00063 0.04248 -0.00103 0.04146 -1.12534 D62 0.92486 0.00056 0.04098 -0.00160 0.03940 0.96426 D63 -1.23005 0.00014 0.03226 -0.00081 0.03149 -1.19856 D64 0.84857 0.00012 0.03250 -0.00193 0.03061 0.87918 D65 2.92225 0.00036 0.03605 0.00062 0.03670 2.95895 D66 0.89826 -0.00009 0.02753 -0.00217 0.02531 0.92357 D67 2.97688 -0.00011 0.02776 -0.00329 0.02443 3.00132 D68 -1.23262 0.00013 0.03131 -0.00074 0.03052 -1.20210 D69 2.98969 -0.00001 0.02699 -0.00096 0.02604 3.01573 D70 -1.21487 -0.00003 0.02723 -0.00208 0.02517 -1.18971 D71 0.85881 0.00021 0.03078 0.00047 0.03125 0.89006 D72 -3.11746 -0.00004 0.00060 -0.00070 -0.00008 -3.11754 D73 -0.01836 0.00022 0.00433 0.00522 0.00954 -0.00882 D74 -0.04081 0.00025 0.00559 0.00530 0.01090 -0.02991 D75 3.05829 0.00051 0.00933 0.01122 0.02053 3.07882 D76 3.09274 0.00011 0.00875 -0.00692 0.00185 3.09459 D77 -0.04708 0.00020 0.00053 0.01650 0.01704 -0.03004 D78 -0.00836 -0.00009 0.00538 -0.01251 -0.00714 -0.01551 D79 3.13500 -0.00000 -0.00285 0.01091 0.00805 -3.14014 D80 -1.01950 0.00005 -0.00879 0.01311 0.00431 -1.01520 D81 1.04061 0.00004 -0.00761 0.01269 0.00508 1.04569 D82 -3.13202 0.00004 -0.00775 0.01236 0.00461 -3.12741 D83 2.12034 -0.00004 -0.00065 -0.01004 -0.01069 2.10965 D84 -2.10272 -0.00005 0.00053 -0.01046 -0.00992 -2.11265 D85 0.00783 -0.00005 0.00039 -0.01078 -0.01039 -0.00256 Item Value Threshold Converged? Maximum Force 0.004868 0.000450 NO RMS Force 0.000598 0.000300 NO Maximum Displacement 0.186318 0.001800 NO RMS Displacement 0.045572 0.001200 NO Predicted change in Energy=-1.586075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106367 0.052529 0.045594 2 6 0 -0.016796 -0.012239 1.568117 3 6 0 1.451073 -0.107823 1.978455 4 6 0 2.349594 0.882924 1.266426 5 6 0 1.959234 1.553881 0.151170 6 6 0 0.600149 1.295178 -0.545528 7 6 0 -0.302069 2.541742 -0.381527 8 1 0 -0.541060 2.731516 0.670657 9 1 0 0.188247 3.439205 -0.774152 10 1 0 -1.245085 2.407853 -0.926244 11 6 0 0.797742 1.030766 -2.057546 12 1 0 1.532147 0.235158 -2.228697 13 1 0 -0.153571 0.710492 -2.499508 14 1 0 1.124014 1.920324 -2.605187 15 6 0 2.793195 2.577596 -0.494135 16 6 0 3.553525 3.529651 0.086047 17 6 0 4.311942 4.505749 -0.740667 18 6 0 5.083845 5.572545 0.020063 19 1 0 4.407450 6.156021 0.658005 20 1 0 5.826437 5.109087 0.682416 21 1 0 5.587741 6.238347 -0.683072 22 8 0 4.308233 4.474026 -1.964113 23 1 0 3.613487 3.634277 1.165890 24 1 0 2.772869 2.620212 -1.582381 25 6 0 3.713648 0.995601 1.905857 26 1 0 4.045996 0.004638 2.242766 27 1 0 4.470938 1.400735 1.232073 28 1 0 3.684376 1.631341 2.802366 29 1 0 1.560676 0.039406 3.062811 30 1 0 1.828785 -1.126083 1.787657 31 1 0 -0.468934 0.883083 2.013883 32 1 0 -0.577094 -0.872268 1.954446 33 1 0 0.357655 -0.853700 -0.369958 34 1 0 -1.151656 0.048205 -0.289289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526530 0.000000 3 C 2.487425 1.527139 0.000000 4 C 2.865612 2.547967 1.515225 0.000000 5 C 2.555760 2.892259 2.521598 1.358808 0.000000 6 C 1.546857 2.560753 3.010477 2.552193 1.549009 7 C 2.533163 3.225726 3.957678 3.535356 2.524505 8 H 2.785074 2.934021 3.706855 3.482544 2.812145 9 H 3.496906 4.176210 4.664009 3.920453 2.747192 10 H 2.790825 3.686106 4.694164 4.478274 3.486797 11 C 2.489489 3.859632 4.244117 3.671361 2.549733 12 H 2.809000 4.108068 4.221888 3.647425 2.754125 13 H 2.629198 4.133596 4.826663 4.525243 3.493042 14 H 3.468304 4.738429 5.022960 4.191376 2.903339 15 C 3.882619 4.342370 3.889276 2.483600 1.469661 16 C 5.048447 5.242967 4.607898 3.138137 2.539620 17 C 6.322248 6.669383 6.071510 4.583022 3.878677 18 C 7.576907 7.720286 7.021318 5.569747 5.092155 19 H 7.615918 7.645240 7.051205 5.693022 5.237398 20 H 7.821284 7.820219 6.931066 5.503631 5.279865 21 H 8.439085 8.691865 8.029298 6.554898 5.983832 22 O 6.563326 7.163037 6.685847 5.212357 4.303425 23 H 5.284060 5.161183 4.397682 3.029434 2.845041 24 H 4.187279 4.963635 4.676417 3.363486 2.191864 25 C 4.352296 3.878920 2.518345 1.510699 2.543339 26 H 4.698082 4.118460 2.610772 2.145321 3.336090 27 H 4.917023 4.716903 3.457227 2.183897 2.738697 28 H 4.945925 4.233604 2.948078 2.168151 3.164009 29 H 3.447144 2.173751 1.099780 2.135630 3.306075 30 H 2.858098 2.166798 1.102689 2.139867 3.142818 31 H 2.166896 1.097605 2.160920 2.915955 3.132997 32 H 2.172683 1.096738 2.167583 3.481318 3.946006 33 H 1.099659 2.145787 2.695726 3.108286 2.938210 34 H 1.097632 2.177503 3.455606 3.921194 3.484064 6 7 8 9 10 6 C 0.000000 7 C 1.547520 0.000000 8 H 2.201030 1.095546 0.000000 9 H 2.195173 1.095447 1.766404 0.000000 10 H 2.188123 1.097235 1.774966 1.772360 0.000000 11 C 1.547628 2.510313 3.482532 2.796276 2.710969 12 H 2.196661 3.478033 4.351579 3.766654 3.758990 13 H 2.174394 2.803814 3.779501 3.246470 2.558827 14 H 2.215274 2.713768 3.763197 2.556433 2.944345 15 C 2.541001 3.097519 3.535206 2.757995 4.064879 16 C 3.756885 4.007517 4.212411 3.474654 5.030887 17 C 4.911543 5.027464 5.356431 4.259519 5.942740 18 C 6.222482 6.193150 6.335161 5.398963 7.139056 19 H 6.290615 6.026874 6.017902 5.218605 6.964895 20 H 6.585426 6.729177 6.796911 6.057994 7.738920 21 H 7.023526 6.960293 7.189759 6.082601 7.837048 22 O 5.085995 5.243394 5.787399 4.411479 6.015445 23 H 4.180974 4.349679 4.280244 3.941330 5.430181 24 H 2.747998 3.302038 4.008827 2.829180 4.076711 25 C 3.974030 4.873260 4.758325 5.057876 5.882542 26 H 4.616701 5.677101 5.563135 5.981661 6.619185 27 H 4.260753 5.165965 5.215965 5.149927 6.192378 28 H 4.564412 5.182446 4.858897 5.318155 6.229374 29 H 3.939503 4.647039 4.169790 5.307022 5.421661 30 H 3.579916 4.764329 4.663145 5.485989 5.413192 31 H 2.804166 2.918387 2.286081 3.839112 3.401718 32 H 3.511922 4.145826 3.825791 5.159437 4.416309 33 H 2.169632 3.458959 3.839837 4.315218 3.676407 34 H 2.165507 2.635912 2.914530 3.678221 2.445891 11 12 13 14 15 11 C 0.000000 12 H 1.096191 0.000000 13 H 1.096769 1.772265 0.000000 14 H 1.094384 1.774289 1.762692 0.000000 15 C 2.969641 3.175840 4.023807 2.770327 0.000000 16 C 4.293455 4.505296 5.326848 3.966762 1.349490 17 C 5.114614 5.308431 6.118685 4.508186 2.466809 18 C 6.581405 6.794054 7.577487 5.992572 3.805416 19 H 6.831724 7.187283 7.773454 6.274592 4.091256 20 H 7.030496 7.118335 8.076681 6.564246 4.122291 21 H 7.207785 7.407771 8.174306 6.501131 4.609369 22 O 4.918162 5.073920 5.861615 4.131782 2.837714 23 H 5.009713 5.235380 6.014514 4.832818 2.131933 24 H 2.579389 2.765068 3.612784 2.062693 1.089269 25 C 4.920600 4.736218 5.868893 5.283071 3.018262 26 H 5.486052 5.134838 6.373676 5.975824 3.959830 27 H 4.944779 4.687429 5.982241 5.118246 2.679481 28 H 5.684372 5.647390 6.609664 5.990041 3.543519 29 H 5.270950 5.295205 5.859043 5.987882 4.540196 30 H 4.527762 4.251126 5.067792 5.392066 4.455771 31 H 4.266475 4.735358 4.527685 4.994913 4.450058 32 H 4.648418 4.813936 4.745757 5.610935 5.408878 33 H 2.567653 2.453560 2.691288 3.644004 4.209640 34 H 2.809325 3.316482 2.513934 3.747917 4.690589 16 17 18 19 20 16 C 0.000000 17 C 1.487084 0.000000 18 C 2.553360 1.520723 0.000000 19 H 2.820309 2.165364 1.097690 0.000000 20 H 2.831326 2.163996 1.097701 1.763573 0.000000 21 H 3.473703 2.152412 1.091606 1.788393 1.787949 22 O 2.380039 1.223863 2.396930 3.116802 3.116467 23 H 1.086555 2.209584 2.689192 2.692122 2.702955 24 H 2.054301 2.575359 4.077340 4.493676 4.544016 25 C 3.123901 4.436573 5.136348 5.354291 4.783457 26 H 4.161692 5.406626 6.084334 6.362518 5.626728 27 H 2.585982 3.682132 4.387325 4.790233 3.986399 28 H 3.316487 4.605338 5.023227 5.059036 4.601884 29 H 5.001438 6.479516 7.230951 7.162416 7.040218 30 H 5.248434 6.654022 7.654502 7.807347 7.488666 31 H 5.186622 6.600608 7.536559 7.308995 7.698287 32 H 6.319005 7.751734 8.793388 8.713397 8.854371 33 H 5.443831 6.670645 7.986589 8.160499 8.159038 34 H 5.865157 7.065716 8.336396 8.313029 8.674706 21 22 23 24 25 21 H 0.000000 22 O 2.528050 0.000000 23 H 3.754667 3.314328 0.000000 24 H 4.671526 2.437147 3.047615 0.000000 25 C 6.140128 5.237332 2.742297 3.961342 0.000000 26 H 7.056673 6.143455 3.810643 4.805604 1.098166 27 H 5.321421 4.437026 2.393390 3.505954 1.091607 28 H 6.082399 5.584745 2.587437 4.586362 1.099432 29 H 8.287084 7.244646 4.553618 5.450485 2.624527 30 H 8.629547 7.182246 5.121794 5.126712 2.840461 31 H 8.522660 7.179182 4.995430 5.143931 4.185490 32 H 9.773564 8.234342 6.204171 5.994066 4.679932 33 H 8.817538 6.821515 5.753365 4.401284 4.456674 34 H 9.159279 7.225186 6.138733 4.867156 5.421016 26 27 28 29 30 26 H 0.000000 27 H 1.775152 0.000000 28 H 1.757863 1.771349 0.000000 29 H 2.617345 3.697898 2.666869 0.000000 30 H 2.530153 3.697898 3.475088 1.748218 0.000000 31 H 4.605285 5.028075 4.293202 2.435438 3.060627 32 H 4.714345 5.583099 5.014694 2.574817 2.424974 33 H 4.600753 4.956620 5.225528 3.745504 2.625589 34 H 5.781763 5.979753 5.954147 4.312007 3.817812 31 32 33 34 31 H 0.000000 32 H 1.759684 0.000000 33 H 3.063064 2.505386 0.000000 34 H 2.543174 2.492337 1.760102 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 2.949834 -0.664970 -0.115231 2 6 0 3.237576 0.651954 0.601156 3 6 0 2.398731 1.759250 -0.033185 4 6 0 0.946871 1.380341 -0.243983 5 6 0 0.510624 0.094806 -0.185279 6 6 0 1.471796 -1.104697 0.006469 7 6 0 1.223851 -1.739411 1.395886 8 1 0 1.458233 -1.040736 2.206528 9 1 0 0.176614 -2.038839 1.512679 10 1 0 1.846123 -2.633659 1.526350 11 6 0 1.227265 -2.184817 -1.074594 12 1 0 1.265566 -1.754037 -2.081866 13 1 0 2.008261 -2.951913 -1.007426 14 1 0 0.265368 -2.693337 -0.956958 15 6 0 -0.908021 -0.270113 -0.304382 16 6 0 -1.983033 0.355887 0.218680 17 6 0 -3.352871 -0.185023 0.012811 18 6 0 -4.481602 0.566989 0.700592 19 1 0 -4.315296 0.603590 1.784994 20 1 0 -4.520119 1.605985 0.348524 21 1 0 -5.434547 0.076429 0.493587 22 8 0 -3.570386 -1.187641 -0.654485 23 1 0 -1.883797 1.250419 0.827423 24 1 0 -1.140490 -1.188303 -0.842334 25 6 0 0.075011 2.571698 -0.564515 26 1 0 0.623910 3.266162 -1.214436 27 1 0 -0.857049 2.299192 -1.063126 28 1 0 -0.180337 3.136866 0.343303 29 1 0 2.435094 2.672038 0.579198 30 1 0 2.831886 2.048502 -1.005108 31 1 0 2.992659 0.565900 1.667621 32 1 0 4.304019 0.901301 0.543198 33 1 0 3.200510 -0.545244 -1.179222 34 1 0 3.590287 -1.470557 0.266402 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1082239 0.4029111 0.3304824 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 908.0522970441 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= 1.43D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513767/Gau-21255.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.002337 -0.000918 -0.000408 Ang= 0.29 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) = -582.636176612 A.U. after 13 cycles NFock= 13 Conv=0.52D-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 0.000171042 -0.000016399 0.000083698 2 6 0.000040650 0.000024151 -0.000018746 3 6 0.000013655 0.000075964 -0.000275560 4 6 -0.000106204 -0.000044982 0.000059682 5 6 -0.000368441 0.000369900 0.000468516 6 6 -0.000115237 0.000016350 -0.000312973 7 6 0.000087130 0.000033489 0.000123832 8 1 -0.000005638 0.000102115 -0.000020969 9 1 0.000156554 0.000088169 -0.000032093 10 1 0.000032833 -0.000026114 0.000015731 11 6 -0.000142579 -0.000120106 -0.000212815 12 1 0.000028485 -0.000037933 -0.000077801 13 1 0.000048248 0.000003004 0.000020330 14 1 -0.000381067 -0.000211260 -0.000075832 15 6 0.000876438 -0.000106915 -0.000559294 16 6 0.000433050 -0.000401586 -0.000309366 17 6 -0.001573796 0.000765627 0.000419465 18 6 0.000472082 -0.000341208 -0.000176741 19 1 -0.000054718 -0.000127949 -0.000044363 20 1 0.000045932 0.000082864 0.000123482 21 1 -0.000012234 -0.000048566 -0.000034170 22 8 0.000490991 -0.000336040 -0.000044609 23 1 -0.000282123 0.000170307 0.000281759 24 1 -0.000064048 0.000243288 0.000365698 25 6 0.000170038 -0.000242366 -0.000170325 26 1 -0.000109939 -0.000017985 0.000091001 27 1 -0.000018378 0.000232243 0.000036500 28 1 0.000095362 -0.000074752 0.000091083 29 1 0.000030909 0.000016682 0.000051670 30 1 0.000073491 -0.000001445 0.000096000 31 1 -0.000068284 -0.000018071 0.000031710 32 1 0.000010845 -0.000013608 -0.000040741 33 1 0.000028773 -0.000039710 -0.000012893 34 1 -0.000003825 0.000002840 0.000059135 ------------------------------------------------------------------- Cartesian Forces: Max 0.001573796 RMS 0.000267221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827578 RMS 0.000192707 Search for a local minimum. Step number 10 out of a maximum of 192 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 8 9 10 DE= -1.27D-04 DEPred=-1.59D-04 R= 8.00D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 2.9204D+00 6.6589D-01 Trust test= 8.00D-01 RLast= 2.22D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00218 0.00263 0.00306 0.00415 0.00477 Eigenvalues --- 0.00661 0.00821 0.01040 0.01347 0.01544 Eigenvalues --- 0.01977 0.02603 0.02720 0.02785 0.02924 Eigenvalues --- 0.03013 0.03459 0.04253 0.04693 0.04857 Eigenvalues --- 0.05216 0.05236 0.05371 0.05459 0.05565 Eigenvalues --- 0.05709 0.05840 0.06747 0.06803 0.07181 Eigenvalues --- 0.07197 0.07277 0.07788 0.07863 0.08381 Eigenvalues --- 0.09602 0.09963 0.11975 0.13926 0.14723 Eigenvalues --- 0.15527 0.15976 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16017 0.16042 0.16071 Eigenvalues --- 0.16102 0.16208 0.16321 0.16432 0.18889 Eigenvalues --- 0.21058 0.22402 0.23006 0.24125 0.25330 Eigenvalues --- 0.25489 0.27104 0.27548 0.28061 0.28572 Eigenvalues --- 0.28763 0.29409 0.30094 0.30274 0.30898 Eigenvalues --- 0.31847 0.31943 0.31968 0.31988 0.32044 Eigenvalues --- 0.32090 0.32128 0.32146 0.32152 0.32167 Eigenvalues --- 0.32176 0.32197 0.32213 0.32230 0.32285 Eigenvalues --- 0.32306 0.32450 0.33838 0.34011 0.34848 Eigenvalues --- 0.39462 0.46617 0.52718 0.56877 0.67323 Eigenvalues --- 0.95234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-1.20054662D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.44234 1.01856 -0.51985 -0.17350 0.20839 RFO-DIIS coefs: 0.02407 Iteration 1 RMS(Cart)= 0.01789197 RMS(Int)= 0.00020447 Iteration 2 RMS(Cart)= 0.00029883 RMS(Int)= 0.00001334 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88472 -0.00009 -0.00062 0.00073 0.00011 2.88483 R2 2.92314 0.00006 0.00101 -0.00105 -0.00007 2.92307 R3 2.07806 0.00005 0.00047 -0.00057 -0.00011 2.07795 R4 2.07422 -0.00001 0.00037 -0.00065 -0.00027 2.07395 R5 2.88587 -0.00014 0.00015 -0.00013 0.00002 2.88590 R6 2.07417 0.00003 0.00082 -0.00103 -0.00021 2.07397 R7 2.07253 -0.00001 0.00070 -0.00097 -0.00027 2.07227 R8 2.86336 -0.00025 0.00046 -0.00070 -0.00022 2.86314 R9 2.07828 0.00006 0.00026 -0.00047 -0.00021 2.07808 R10 2.08378 0.00001 0.00019 -0.00038 -0.00019 2.08359 R11 2.56777 0.00013 -0.00022 -0.00008 -0.00029 2.56749 R12 2.85481 0.00014 0.00072 -0.00053 0.00019 2.85500 R13 2.92720 0.00049 -0.00213 0.00258 0.00043 2.92763 R14 2.77726 0.00011 -0.00200 0.00319 0.00119 2.77844 R15 2.92439 0.00001 0.00169 -0.00158 0.00011 2.92450 R16 2.92459 0.00034 0.00142 -0.00122 0.00020 2.92479 R17 2.07028 -0.00000 0.00084 -0.00109 -0.00025 2.07003 R18 2.07009 0.00015 0.00059 -0.00059 -0.00000 2.07009 R19 2.07347 -0.00003 0.00017 -0.00039 -0.00022 2.07325 R20 2.07150 0.00006 0.00050 -0.00060 -0.00010 2.07140 R21 2.07259 -0.00005 0.00027 -0.00054 -0.00026 2.07233 R22 2.06809 -0.00025 0.00086 -0.00130 -0.00044 2.06765 R23 2.55017 -0.00034 -0.00097 0.00041 -0.00056 2.54961 R24 2.05842 -0.00035 0.00049 -0.00072 -0.00024 2.05818 R25 2.81018 -0.00046 0.00160 -0.00213 -0.00053 2.80965 R26 2.05329 0.00028 0.00152 -0.00086 0.00067 2.05396 R27 2.87375 -0.00014 0.00024 -0.00038 -0.00014 2.87361 R28 2.31277 0.00005 -0.00117 0.00154 0.00037 2.31314 R29 2.07433 -0.00006 0.00025 -0.00058 -0.00033 2.07400 R30 2.07435 0.00007 0.00044 -0.00052 -0.00008 2.07427 R31 2.06284 -0.00001 0.00091 -0.00118 -0.00027 2.06257 R32 2.07523 0.00001 0.00072 -0.00057 0.00015 2.07538 R33 2.06284 0.00005 0.00024 -0.00081 -0.00056 2.06228 R34 2.07762 0.00003 0.00017 -0.00036 -0.00019 2.07743 A1 1.96972 0.00018 -0.00060 0.00143 0.00079 1.97051 A2 1.89355 0.00002 -0.00032 0.00018 -0.00012 1.89343 A3 1.93907 -0.00015 -0.00113 0.00111 -0.00003 1.93904 A4 1.90169 -0.00008 0.00217 -0.00269 -0.00051 1.90118 A5 1.89815 0.00000 0.00000 -0.00029 -0.00026 1.89788 A6 1.85804 0.00004 -0.00001 0.00009 0.00008 1.85812 A7 1.90397 0.00006 -0.00031 0.00054 0.00026 1.90424 A8 1.92440 -0.00002 0.00030 -0.00034 -0.00004 1.92436 A9 1.93331 -0.00003 -0.00110 0.00101 -0.00010 1.93320 A10 1.91545 -0.00001 0.00039 -0.00026 0.00011 1.91556 A11 1.92551 0.00000 0.00044 -0.00057 -0.00013 1.92537 A12 1.86100 -0.00000 0.00031 -0.00042 -0.00010 1.86090 A13 1.98536 0.00000 -0.00129 0.00120 -0.00006 1.98530 A14 1.93087 -0.00001 -0.00119 0.00145 0.00024 1.93110 A15 1.91830 0.00008 -0.00015 0.00043 0.00027 1.91857 A16 1.89304 -0.00001 0.00189 -0.00208 -0.00020 1.89284 A17 1.89586 -0.00004 -0.00036 0.00040 0.00003 1.89589 A18 1.83391 -0.00004 0.00133 -0.00165 -0.00031 1.83360 A19 2.13909 0.00015 -0.00094 0.00086 -0.00005 2.13905 A20 1.96633 -0.00023 -0.00112 0.00079 -0.00033 1.96600 A21 2.17726 0.00007 0.00192 -0.00160 0.00032 2.17758 A22 2.13974 -0.00012 0.00103 -0.00022 0.00082 2.14056 A23 2.14280 -0.00071 -0.00176 -0.00066 -0.00239 2.14041 A24 2.00063 0.00083 0.00065 0.00090 0.00158 2.00221 A25 1.94232 -0.00018 0.00058 -0.00153 -0.00095 1.94137 A26 1.91806 0.00039 -0.00062 0.00205 0.00141 1.91947 A27 1.86964 -0.00038 0.00014 -0.00030 -0.00015 1.86949 A28 1.90639 -0.00034 -0.00236 0.00080 -0.00155 1.90484 A29 1.93471 0.00061 0.00144 0.00029 0.00174 1.93645 A30 1.89188 -0.00009 0.00089 -0.00130 -0.00044 1.89144 A31 1.94819 0.00016 0.00013 0.00054 0.00067 1.94886 A32 1.94014 -0.00015 0.00086 -0.00191 -0.00105 1.93909 A33 1.92854 -0.00003 0.00117 -0.00133 -0.00016 1.92838 A34 1.87544 -0.00003 -0.00072 0.00064 -0.00008 1.87536 A35 1.88646 -0.00002 -0.00098 0.00118 0.00020 1.88666 A36 1.88254 0.00008 -0.00058 0.00103 0.00046 1.88300 A37 1.94129 0.00010 0.00180 -0.00109 0.00071 1.94200 A38 1.91011 -0.00010 -0.00002 -0.00033 -0.00035 1.90977 A39 1.96935 0.00024 -0.00005 -0.00026 -0.00031 1.96904 A40 1.88205 -0.00004 -0.00011 -0.00025 -0.00036 1.88168 A41 1.88818 -0.00005 -0.00026 0.00086 0.00060 1.88879 A42 1.86953 -0.00017 -0.00148 0.00114 -0.00034 1.86919 A43 2.24255 -0.00075 -0.00699 0.00057 -0.00641 2.23614 A44 2.04355 0.00054 0.00271 0.00074 0.00345 2.04699 A45 1.99592 0.00020 0.00413 -0.00130 0.00283 1.99875 A46 2.10762 -0.00010 0.00307 -0.00202 0.00104 2.10867 A47 2.12504 -0.00003 -0.00262 -0.00047 -0.00310 2.12194 A48 2.05008 0.00012 -0.00051 0.00255 0.00204 2.05212 A49 2.02776 0.00018 -0.00155 0.00238 0.00082 2.02858 A50 2.13789 -0.00005 0.00137 -0.00205 -0.00069 2.13720 A51 2.11741 -0.00011 0.00028 -0.00027 0.00000 2.11741 A52 1.92926 -0.00022 -0.00081 0.00018 -0.00063 1.92863 A53 1.92735 0.00024 0.00002 0.00076 0.00078 1.92813 A54 1.91767 -0.00007 0.00236 -0.00300 -0.00065 1.91702 A55 1.86565 -0.00003 0.00079 -0.00107 -0.00028 1.86537 A56 1.91196 0.00011 -0.00107 0.00161 0.00054 1.91250 A57 1.91124 -0.00002 -0.00137 0.00164 0.00026 1.91150 A58 1.91326 -0.00011 -0.00115 0.00029 -0.00086 1.91241 A59 1.97449 0.00002 0.00179 -0.00080 0.00100 1.97549 A60 1.94361 0.00013 -0.00017 -0.00031 -0.00048 1.94312 A61 1.89053 0.00016 -0.00127 0.00255 0.00128 1.89181 A62 1.85426 -0.00010 -0.00068 -0.00012 -0.00080 1.85346 A63 1.88302 -0.00011 0.00132 -0.00151 -0.00019 1.88284 D1 -1.07654 0.00002 -0.00079 0.00142 0.00064 -1.07591 D2 1.02811 0.00003 -0.00032 0.00123 0.00091 1.02902 D3 3.08391 0.00000 -0.00042 0.00112 0.00070 3.08461 D4 1.03263 0.00004 0.00134 -0.00093 0.00042 1.03305 D5 3.13729 0.00005 0.00180 -0.00112 0.00069 3.13798 D6 -1.09010 0.00002 0.00170 -0.00122 0.00048 -1.08962 D7 3.06936 0.00001 0.00048 -0.00007 0.00043 3.06979 D8 -1.10917 0.00002 0.00095 -0.00026 0.00070 -1.10847 D9 0.94663 -0.00001 0.00085 -0.00037 0.00049 0.94712 D10 0.74011 -0.00013 -0.00304 0.00296 -0.00007 0.74004 D11 -1.37390 0.00015 -0.00004 0.00158 0.00156 -1.37235 D12 2.85745 0.00027 -0.00081 0.00221 0.00141 2.85886 D13 -1.36442 -0.00021 -0.00375 0.00367 -0.00008 -1.36449 D14 2.80476 0.00008 -0.00075 0.00228 0.00155 2.80630 D15 0.75292 0.00019 -0.00152 0.00291 0.00140 0.75432 D16 2.90014 -0.00021 -0.00492 0.00517 0.00025 2.90040 D17 0.78613 0.00008 -0.00191 0.00378 0.00188 0.78801 D18 -1.26570 0.00019 -0.00269 0.00441 0.00173 -1.26397 D19 0.81482 -0.00001 0.00523 -0.00579 -0.00056 0.81426 D20 2.95059 -0.00002 0.00587 -0.00656 -0.00068 2.94990 D21 -1.31516 -0.00003 0.00671 -0.00747 -0.00076 -1.31593 D22 -1.29531 -0.00001 0.00481 -0.00555 -0.00073 -1.29604 D23 0.84046 -0.00003 0.00545 -0.00631 -0.00086 0.83960 D24 2.85790 -0.00003 0.00629 -0.00723 -0.00094 2.85695 D25 2.94227 -0.00001 0.00394 -0.00455 -0.00060 2.94167 D26 -1.20514 -0.00002 0.00458 -0.00531 -0.00073 -1.20587 D27 0.81229 -0.00002 0.00542 -0.00623 -0.00081 0.81148 D28 -0.26570 -0.00007 -0.00551 0.00440 -0.00112 -0.26683 D29 2.90835 0.00000 -0.00201 0.00278 0.00079 2.90914 D30 -2.42218 -0.00006 -0.00448 0.00326 -0.00124 -2.42342 D31 0.75187 0.00002 -0.00098 0.00164 0.00067 0.75254 D32 1.87664 0.00001 -0.00684 0.00607 -0.00078 1.87586 D33 -1.23249 0.00009 -0.00334 0.00445 0.00113 -1.23136 D34 -0.07434 0.00007 0.00175 0.00044 0.00217 -0.07218 D35 3.07218 0.00006 0.00605 -0.00465 0.00143 3.07361 D36 3.03079 -0.00002 -0.00230 0.00231 0.00001 3.03080 D37 -0.10587 -0.00003 0.00201 -0.00277 -0.00073 -0.10660 D38 0.66475 -0.00006 0.01609 0.00470 0.02079 0.68554 D39 2.77673 0.00008 0.01485 0.00763 0.02248 2.79921 D40 -1.38208 0.00005 0.01774 0.00485 0.02260 -1.35949 D41 -2.44354 0.00002 0.01978 0.00298 0.02276 -2.42079 D42 -0.33156 0.00016 0.01854 0.00591 0.02445 -0.30711 D43 1.79281 0.00013 0.02144 0.00313 0.02456 1.81737 D44 -0.16219 0.00006 0.00257 -0.00394 -0.00137 -0.16357 D45 1.95863 0.00021 0.00059 -0.00182 -0.00125 1.95738 D46 -2.24108 0.00026 0.00105 -0.00275 -0.00171 -2.24279 D47 2.97484 0.00007 -0.00152 0.00076 -0.00070 2.97413 D48 -1.18752 0.00021 -0.00351 0.00288 -0.00059 -1.18811 D49 0.89595 0.00026 -0.00305 0.00195 -0.00105 0.89490 D50 -0.70025 -0.00028 -0.03729 0.00567 -0.03165 -0.73190 D51 2.49656 -0.00004 -0.03395 0.00534 -0.02863 2.46792 D52 2.44591 -0.00029 -0.03331 0.00095 -0.03233 2.41358 D53 -0.64047 -0.00005 -0.02998 0.00063 -0.02931 -0.66978 D54 1.02614 0.00007 0.00572 -0.00360 0.00211 1.02825 D55 3.11989 0.00003 0.00548 -0.00373 0.00174 3.12163 D56 -1.07369 0.00001 0.00608 -0.00455 0.00152 -1.07217 D57 -1.10931 0.00026 0.00692 -0.00354 0.00339 -1.10592 D58 0.98444 0.00022 0.00668 -0.00367 0.00301 0.98746 D59 3.07405 0.00020 0.00729 -0.00449 0.00280 3.07685 D60 3.06409 -0.00023 0.00603 -0.00358 0.00246 3.06656 D61 -1.12534 -0.00026 0.00579 -0.00370 0.00209 -1.12325 D62 0.96426 -0.00028 0.00640 -0.00453 0.00188 0.96613 D63 -1.19856 0.00010 -0.00413 -0.00377 -0.00788 -1.20644 D64 0.87918 0.00006 -0.00317 -0.00495 -0.00811 0.87107 D65 2.95895 -0.00008 -0.00508 -0.00390 -0.00896 2.94998 D66 0.92357 0.00001 -0.00242 -0.00566 -0.00810 0.91548 D67 3.00132 -0.00004 -0.00146 -0.00684 -0.00833 2.99299 D68 -1.20210 -0.00017 -0.00337 -0.00579 -0.00918 -1.21129 D69 3.01573 -0.00010 -0.00391 -0.00533 -0.00923 3.00650 D70 -1.18971 -0.00015 -0.00295 -0.00651 -0.00946 -1.19917 D71 0.89006 -0.00028 -0.00486 -0.00546 -0.01032 0.87974 D72 -3.11754 0.00004 -0.00091 0.00096 0.00006 -3.11748 D73 -0.00882 -0.00010 -0.00333 0.00286 -0.00049 -0.00931 D74 -0.02991 -0.00018 -0.00420 0.00132 -0.00286 -0.03277 D75 3.07882 -0.00033 -0.00663 0.00323 -0.00341 3.07540 D76 3.09459 0.00018 0.00315 0.00470 0.00786 3.10245 D77 -0.03004 -0.00031 -0.01030 0.00056 -0.00972 -0.03976 D78 -0.01551 0.00032 0.00557 0.00293 0.00849 -0.00702 D79 -3.14014 -0.00017 -0.00788 -0.00121 -0.00910 3.13395 D80 -1.01520 -0.00026 -0.00583 -0.00259 -0.00842 -1.02361 D81 1.04569 -0.00029 -0.00535 -0.00332 -0.00867 1.03702 D82 -3.12741 -0.00021 -0.00552 -0.00275 -0.00826 -3.13567 D83 2.10965 0.00022 0.00746 0.00148 0.00895 2.11860 D84 -2.11265 0.00019 0.00794 0.00075 0.00869 -2.10396 D85 -0.00256 0.00027 0.00778 0.00132 0.00910 0.00654 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.078530 0.001800 NO RMS Displacement 0.017917 0.001200 NO Predicted change in Energy=-5.253761D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109069 0.057797 0.049689 2 6 0 -0.015185 -0.005722 1.572062 3 6 0 1.453404 -0.107011 1.978481 4 6 0 2.354090 0.878630 1.262361 5 6 0 1.963915 1.548387 0.146505 6 6 0 0.601284 1.295989 -0.546075 7 6 0 -0.291981 2.548807 -0.380170 8 1 0 -0.523651 2.743684 0.672581 9 1 0 0.202688 3.441417 -0.778354 10 1 0 -1.238761 2.419483 -0.919194 11 6 0 0.790463 1.028609 -2.058754 12 1 0 1.525588 0.234471 -2.233273 13 1 0 -0.162703 0.704927 -2.493845 14 1 0 1.110211 1.917955 -2.610113 15 6 0 2.803910 2.566165 -0.501790 16 6 0 3.542122 3.532439 0.082743 17 6 0 4.313737 4.502904 -0.737861 18 6 0 5.066805 5.580277 0.026687 19 1 0 4.374367 6.173006 0.638028 20 1 0 5.791684 5.126972 0.715104 21 1 0 5.588833 6.234985 -0.673413 22 8 0 4.349002 4.447605 -1.960163 23 1 0 3.571930 3.651060 1.162747 24 1 0 2.806194 2.591966 -1.590626 25 6 0 3.720736 0.985342 1.897503 26 1 0 4.057690 -0.010562 2.214958 27 1 0 4.473491 1.406689 1.229084 28 1 0 3.692287 1.603485 2.806139 29 1 0 1.566923 0.041577 3.062137 30 1 0 1.826343 -1.127092 1.788615 31 1 0 -0.462452 0.891756 2.018139 32 1 0 -0.577813 -0.862940 1.960840 33 1 0 0.349529 -0.851003 -0.366118 34 1 0 -1.155246 0.057920 -0.281957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526587 0.000000 3 C 2.487714 1.527151 0.000000 4 C 2.865570 2.547834 1.515108 0.000000 5 C 2.555092 2.892111 2.521329 1.358656 0.000000 6 C 1.546821 2.561443 3.011296 2.552834 1.549237 7 C 2.534436 3.226986 3.957647 3.533991 2.523350 8 H 2.788164 2.937147 3.706829 3.479607 2.809534 9 H 3.497389 4.177880 4.664308 3.919302 2.746060 10 H 2.791505 3.685799 4.693341 4.476829 3.485923 11 C 2.489411 3.860276 4.245986 3.673858 2.551534 12 H 2.813402 4.112450 4.226192 3.649769 2.753516 13 H 2.625113 4.130179 4.824183 4.524765 3.493619 14 H 3.467186 4.738949 5.027272 4.198033 2.909353 15 C 3.883488 4.343128 3.888635 2.482406 1.470289 16 C 5.040379 5.233649 4.604581 3.137774 2.535994 17 C 6.319843 6.663558 6.067234 4.580007 3.877232 18 C 7.568882 7.708319 7.015084 5.566973 5.089048 19 H 7.605466 7.636574 7.054605 5.701029 5.238222 20 H 7.807573 7.797349 6.914577 5.492263 5.270805 21 H 8.434845 8.682948 8.022171 6.549910 5.981346 22 O 6.571477 7.166230 6.681462 5.205950 4.304899 23 H 5.263097 5.138773 4.390520 3.029757 2.835435 24 H 4.196594 4.970991 4.674724 3.358490 2.194565 25 C 4.352259 3.878817 2.518052 1.510799 2.543508 26 H 4.696268 4.123305 2.616778 2.144843 3.330572 27 H 4.920399 4.718129 3.460319 2.184447 2.736791 28 H 4.943427 4.225853 2.936564 2.167818 3.172374 29 H 3.447326 2.173851 1.099670 2.135295 3.305903 30 H 2.858959 2.166932 1.102588 2.139715 3.142235 31 H 2.166832 1.097496 2.160928 2.916210 3.133917 32 H 2.172550 1.096595 2.167391 3.480947 3.945465 33 H 1.099603 2.145707 2.696148 3.108350 2.937022 34 H 1.097486 2.177424 3.455697 3.920960 3.483424 6 7 8 9 10 6 C 0.000000 7 C 1.547578 0.000000 8 H 2.201459 1.095414 0.000000 9 H 2.194468 1.095445 1.766242 0.000000 10 H 2.187972 1.097116 1.774891 1.772558 0.000000 11 C 1.547733 2.510046 3.482610 2.794019 2.711250 12 H 2.197224 3.477599 4.351956 3.761829 3.760679 13 H 2.174129 2.807886 3.783261 3.250353 2.564591 14 H 2.214972 2.708646 3.758645 2.549485 2.937415 15 C 2.543004 3.098327 3.533175 2.758425 4.066808 16 C 3.747753 3.985244 4.183367 3.449869 5.009930 17 C 4.909520 5.015882 5.337089 4.246070 5.933275 18 C 6.214825 6.170245 6.302114 5.374239 7.116563 19 H 6.278818 5.995528 5.979300 5.183688 6.929725 20 H 6.573222 6.697577 6.750209 6.025644 7.708994 21 H 7.020366 6.946789 7.166823 6.068410 7.825248 22 O 5.096834 5.257427 5.794604 4.427303 6.034898 23 H 4.158265 4.304111 4.223433 3.894049 5.384609 24 H 2.762656 3.326523 4.029020 2.856501 4.103929 25 C 3.974740 4.871767 4.754684 5.056597 5.881085 26 H 4.612713 5.674918 5.563585 5.978052 6.616677 27 H 4.261154 5.157892 5.202757 5.139035 6.186330 28 H 4.570142 5.188505 4.860685 5.329529 6.233715 29 H 3.940204 4.646634 4.169156 5.307487 5.420083 30 H 3.580904 4.764783 4.663788 5.486061 5.413436 31 H 2.805375 2.920062 2.289958 3.842336 3.400666 32 H 3.512245 4.147534 3.830180 5.161380 4.416531 33 H 2.169180 3.459832 3.842280 4.314669 3.677586 34 H 2.165173 2.638065 2.919483 3.679463 2.447453 11 12 13 14 15 11 C 0.000000 12 H 1.096139 0.000000 13 H 1.096630 1.771878 0.000000 14 H 1.094153 1.774448 1.762177 0.000000 15 C 2.973581 3.173158 4.029054 2.780973 0.000000 16 C 4.292645 4.506322 5.325350 3.971425 1.349194 17 C 5.121419 5.313148 6.127529 4.522152 2.467035 18 C 6.584363 6.798917 7.580888 6.001661 3.805897 19 H 6.825088 7.185131 7.764890 6.269816 4.095708 20 H 7.035842 7.129451 8.081247 6.578072 4.118903 21 H 7.214560 7.412779 8.183867 6.515029 4.609284 22 O 4.935834 5.079050 5.886250 4.160688 2.837953 23 H 4.999188 5.233885 5.999820 4.826819 2.130150 24 H 2.593530 2.758755 3.631951 2.090455 1.089144 25 C 4.923449 4.737699 5.868872 5.291806 3.015988 26 H 5.478984 5.124289 6.363682 5.973953 3.948697 27 H 4.951517 4.695971 5.987233 5.129568 2.669796 28 H 5.693703 5.653712 6.614996 6.008476 3.557860 29 H 5.272632 5.299084 5.856669 5.991978 4.539302 30 H 4.530160 4.256747 5.064786 5.397589 4.454407 31 H 4.267268 4.739074 4.525787 4.994704 4.452281 32 H 4.648362 4.818629 4.740753 5.610384 5.409192 33 H 2.567563 2.459194 2.685241 3.644349 4.209445 34 H 2.808029 3.320493 2.509225 3.743306 4.691965 16 17 18 19 20 16 C 0.000000 17 C 1.486802 0.000000 18 C 2.553710 1.520651 0.000000 19 H 2.823750 2.164715 1.097514 0.000000 20 H 2.828947 2.164462 1.097658 1.763212 0.000000 21 H 3.473406 2.151774 1.091465 1.788476 1.787965 22 O 2.379506 1.224060 2.397031 3.119014 3.114470 23 H 1.086908 2.210933 2.692055 2.698046 2.702963 24 H 2.055783 2.579065 4.081184 4.499991 4.544865 25 C 3.132565 4.435091 5.140552 5.378231 4.779120 26 H 4.167134 5.399636 6.088047 6.389328 5.625883 27 H 2.588506 3.671640 4.383676 4.803848 3.980241 28 H 3.340704 4.620905 5.042770 5.103574 4.603788 29 H 4.996431 6.472125 7.220826 7.166064 7.015584 30 H 5.250251 6.653350 7.654657 7.817142 7.482625 31 H 5.172579 6.591502 7.518030 7.293225 7.664800 32 H 6.310346 7.746129 8.781668 8.705082 8.831840 33 H 5.441387 6.672140 7.985508 8.157471 8.156119 34 H 5.854106 7.062259 8.324998 8.295618 8.657324 21 22 23 24 25 21 H 0.000000 22 O 2.527377 0.000000 23 H 3.757133 3.315251 0.000000 24 H 4.675035 2.441354 3.047802 0.000000 25 C 6.136623 5.221453 2.769126 3.947743 0.000000 26 H 7.049393 6.114879 3.840649 4.777223 1.098244 27 H 5.308100 4.408397 2.419589 3.483608 1.091310 28 H 6.095487 5.589090 2.628267 4.592799 1.099331 29 H 8.275772 7.237164 4.544899 5.448714 2.624114 30 H 8.626592 7.175959 5.125380 5.119646 2.839535 31 H 8.509559 7.184778 4.962025 5.157319 4.185973 32 H 9.764597 8.237090 6.183325 6.000066 4.679496 33 H 8.817934 6.827299 5.743681 4.403255 4.456588 34 H 9.153796 7.237573 6.110975 4.881292 5.420827 26 27 28 29 30 26 H 0.000000 27 H 1.775792 0.000000 28 H 1.757317 1.770907 0.000000 29 H 2.631416 3.697533 2.649955 0.000000 30 H 2.531267 3.706819 3.460224 1.747840 0.000000 31 H 4.613523 5.025066 4.288281 2.435385 3.060557 32 H 4.720064 5.585906 5.003152 2.575053 2.424748 33 H 4.595514 4.964766 5.221279 3.745889 2.626801 34 H 5.780482 5.982065 5.951780 4.312011 3.818560 31 32 33 34 31 H 0.000000 32 H 1.759417 0.000000 33 H 3.062875 2.504963 0.000000 34 H 2.542771 2.492298 1.759993 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 2.949687 -0.664084 -0.107473 2 6 0 3.233256 0.654580 0.607499 3 6 0 2.396008 1.760063 -0.032120 4 6 0 0.945610 1.379256 -0.248641 5 6 0 0.510869 0.093315 -0.191184 6 6 0 1.471698 -1.105590 0.007744 7 6 0 1.215089 -1.736318 1.397468 8 1 0 1.441150 -1.034816 2.207853 9 1 0 0.167554 -2.037631 1.506477 10 1 0 1.838466 -2.628551 1.535256 11 6 0 1.234742 -2.189636 -1.071226 12 1 0 1.269818 -1.761325 -2.079611 13 1 0 2.021331 -2.950651 -1.002448 14 1 0 0.277080 -2.705148 -0.951633 15 6 0 -0.908054 -0.270427 -0.318068 16 6 0 -1.977447 0.343510 0.229475 17 6 0 -3.350751 -0.185106 0.016916 18 6 0 -4.473551 0.556900 0.724818 19 1 0 -4.307515 0.560914 1.809692 20 1 0 -4.503138 1.605924 0.403064 21 1 0 -5.430047 0.080251 0.502967 22 8 0 -3.577356 -1.161049 -0.686297 23 1 0 -1.867960 1.219260 0.863859 24 1 0 -1.143698 -1.173417 -0.879597 25 6 0 0.074371 2.569399 -0.575773 26 1 0 0.618887 3.251949 -1.241931 27 1 0 -0.865291 2.294470 -1.057858 28 1 0 -0.166313 3.148972 0.326832 29 1 0 2.428470 2.673770 0.578912 30 1 0 2.832955 2.048681 -1.002418 31 1 0 2.984424 0.570248 1.673083 32 1 0 4.299546 0.904783 0.553221 33 1 0 3.204937 -0.546208 -1.170524 34 1 0 3.589031 -1.468251 0.278573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1071120 0.4028160 0.3310996 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 908.0861875662 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= 1.43D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513767/Gau-21255.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000543 0.000164 0.000056 Ang= -0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.636220938 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 0.000203820 0.000008983 0.000119574 2 6 0.000109642 0.000066859 -0.000073283 3 6 0.000041051 0.000068406 -0.000250637 4 6 -0.000145102 0.000087986 -0.000140321 5 6 -0.000236970 0.000080886 0.000412765 6 6 0.000059994 0.000082627 -0.000099406 7 6 0.000101631 -0.000067298 0.000041701 8 1 -0.000032582 0.000050170 0.000070479 9 1 0.000094058 0.000090012 -0.000026350 10 1 -0.000046972 0.000001862 -0.000028558 11 6 -0.000023260 -0.000104568 -0.000012920 12 1 0.000047808 -0.000067560 -0.000055171 13 1 -0.000037839 0.000007475 -0.000018300 14 1 -0.000096043 0.000011014 -0.000087954 15 6 0.000507217 0.000044302 -0.000310979 16 6 -0.000205812 -0.000100724 -0.000249238 17 6 0.000419167 -0.000571990 0.000085925 18 6 -0.000205568 -0.000002746 -0.000233604 19 1 -0.000032916 0.000070977 0.000082105 20 1 0.000000179 -0.000067855 0.000029657 21 1 0.000028249 0.000055548 -0.000042398 22 8 -0.000186179 0.000210109 0.000262901 23 1 -0.000137747 0.000159960 0.000176410 24 1 -0.000135922 0.000085998 0.000090730 25 6 0.000007208 -0.000131360 -0.000095821 26 1 -0.000008519 -0.000033428 0.000047782 27 1 0.000064555 0.000128841 -0.000050238 28 1 0.000036105 -0.000014629 0.000136220 29 1 -0.000023982 0.000022171 0.000130840 30 1 0.000053577 -0.000062759 0.000053734 31 1 -0.000086545 0.000058413 0.000053944 32 1 -0.000051248 -0.000087124 -0.000025857 33 1 0.000031997 -0.000075353 -0.000035289 34 1 -0.000113052 -0.000005205 0.000041557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571990 RMS 0.000141521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409030 RMS 0.000087935 Search for a local minimum. Step number 11 out of a maximum of 192 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 8 9 10 11 DE= -4.43D-05 DEPred=-5.25D-05 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 9.27D-02 DXNew= 2.9204D+00 2.7809D-01 Trust test= 8.44D-01 RLast= 9.27D-02 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00162 0.00263 0.00308 0.00415 0.00476 Eigenvalues --- 0.00660 0.00816 0.01049 0.01368 0.01963 Eigenvalues --- 0.02558 0.02695 0.02734 0.02899 0.02933 Eigenvalues --- 0.03008 0.03434 0.04245 0.04691 0.04855 Eigenvalues --- 0.05215 0.05224 0.05369 0.05463 0.05567 Eigenvalues --- 0.05701 0.05835 0.06738 0.06812 0.07195 Eigenvalues --- 0.07212 0.07271 0.07797 0.07864 0.08401 Eigenvalues --- 0.09621 0.09968 0.12015 0.14038 0.14625 Eigenvalues --- 0.15547 0.15978 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16016 0.16049 0.16084 Eigenvalues --- 0.16212 0.16283 0.16296 0.16432 0.18883 Eigenvalues --- 0.20940 0.22191 0.22998 0.24134 0.25325 Eigenvalues --- 0.25473 0.27109 0.27570 0.28042 0.28656 Eigenvalues --- 0.28889 0.29440 0.30150 0.30266 0.30891 Eigenvalues --- 0.31862 0.31954 0.31971 0.31987 0.32044 Eigenvalues --- 0.32090 0.32142 0.32146 0.32163 0.32172 Eigenvalues --- 0.32177 0.32199 0.32213 0.32239 0.32284 Eigenvalues --- 0.32307 0.32534 0.33905 0.34378 0.34898 Eigenvalues --- 0.39344 0.46667 0.52593 0.56864 0.67135 Eigenvalues --- 0.95883 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-3.09377493D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01808 0.04738 0.04117 0.02270 -0.03595 RFO-DIIS coefs: -0.14818 0.05480 Iteration 1 RMS(Cart)= 0.02305801 RMS(Int)= 0.00030257 Iteration 2 RMS(Cart)= 0.00054690 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88483 -0.00010 0.00024 -0.00038 -0.00014 2.88469 R2 2.92307 0.00003 -0.00019 0.00030 0.00011 2.92317 R3 2.07795 0.00009 -0.00015 0.00036 0.00022 2.07817 R4 2.07395 0.00010 -0.00011 0.00032 0.00021 2.07416 R5 2.88590 -0.00005 0.00028 -0.00022 0.00007 2.88596 R6 2.07397 0.00010 -0.00015 0.00041 0.00027 2.07423 R7 2.07227 0.00009 -0.00012 0.00032 0.00020 2.07247 R8 2.86314 -0.00011 0.00026 -0.00038 -0.00012 2.86302 R9 2.07808 0.00013 -0.00024 0.00047 0.00023 2.07831 R10 2.08359 0.00007 -0.00027 0.00036 0.00009 2.08368 R11 2.56749 -0.00012 -0.00043 -0.00028 -0.00072 2.56677 R12 2.85500 0.00010 0.00028 0.00018 0.00046 2.85546 R13 2.92763 -0.00001 -0.00070 -0.00012 -0.00083 2.92681 R14 2.77844 -0.00000 0.00051 0.00026 0.00077 2.77921 R15 2.92450 0.00000 0.00004 0.00017 0.00021 2.92471 R16 2.92479 0.00018 -0.00030 0.00077 0.00047 2.92526 R17 2.07003 0.00008 -0.00006 0.00027 0.00020 2.07023 R18 2.07009 0.00013 -0.00011 0.00045 0.00033 2.07042 R19 2.07325 0.00005 -0.00013 0.00021 0.00008 2.07333 R20 2.07140 0.00009 -0.00010 0.00034 0.00024 2.07165 R21 2.07233 0.00004 -0.00021 0.00022 0.00001 2.07234 R22 2.06765 0.00003 0.00004 0.00013 0.00016 2.06781 R23 2.54961 -0.00030 -0.00074 -0.00046 -0.00120 2.54841 R24 2.05818 -0.00009 0.00024 -0.00019 0.00006 2.05824 R25 2.80965 -0.00029 0.00012 -0.00052 -0.00040 2.80925 R26 2.05396 0.00019 0.00061 0.00051 0.00112 2.05508 R27 2.87361 -0.00015 0.00025 -0.00068 -0.00043 2.87318 R28 2.31314 -0.00028 -0.00013 -0.00018 -0.00031 2.31283 R29 2.07400 0.00010 -0.00016 0.00032 0.00016 2.07416 R30 2.07427 0.00005 -0.00010 0.00023 0.00013 2.07440 R31 2.06257 0.00007 -0.00015 0.00033 0.00018 2.06275 R32 2.07538 0.00004 0.00028 0.00015 0.00043 2.07582 R33 2.06228 0.00013 -0.00050 0.00038 -0.00012 2.06215 R34 2.07743 0.00010 -0.00030 0.00047 0.00016 2.07760 A1 1.97051 0.00005 -0.00003 0.00061 0.00059 1.97110 A2 1.89343 0.00002 0.00016 -0.00010 0.00005 1.89348 A3 1.93904 -0.00009 -0.00015 -0.00067 -0.00082 1.93823 A4 1.90118 -0.00003 0.00014 -0.00016 -0.00002 1.90116 A5 1.89788 0.00004 -0.00020 0.00025 0.00005 1.89793 A6 1.85812 0.00001 0.00009 0.00004 0.00013 1.85825 A7 1.90424 0.00000 0.00074 -0.00028 0.00046 1.90470 A8 1.92436 -0.00000 -0.00013 0.00019 0.00006 1.92441 A9 1.93320 -0.00004 -0.00032 -0.00045 -0.00077 1.93243 A10 1.91556 0.00001 -0.00027 0.00062 0.00035 1.91591 A11 1.92537 0.00002 0.00009 -0.00008 0.00001 1.92538 A12 1.86090 -0.00000 -0.00014 0.00003 -0.00011 1.86079 A13 1.98530 -0.00002 -0.00030 0.00006 -0.00023 1.98507 A14 1.93110 -0.00003 -0.00026 -0.00026 -0.00051 1.93059 A15 1.91857 0.00005 -0.00016 0.00046 0.00029 1.91886 A16 1.89284 0.00004 0.00078 -0.00033 0.00045 1.89329 A17 1.89589 -0.00001 -0.00039 0.00049 0.00010 1.89599 A18 1.83360 -0.00002 0.00038 -0.00047 -0.00008 1.83351 A19 2.13905 0.00004 -0.00047 0.00023 -0.00026 2.13879 A20 1.96600 -0.00008 -0.00034 -0.00039 -0.00074 1.96526 A21 2.17758 0.00004 0.00078 0.00009 0.00087 2.17845 A22 2.14056 0.00003 0.00104 0.00029 0.00132 2.14188 A23 2.14041 -0.00019 -0.00221 -0.00008 -0.00229 2.13812 A24 2.00221 0.00016 0.00116 -0.00021 0.00095 2.00317 A25 1.94137 -0.00008 0.00004 -0.00094 -0.00090 1.94047 A26 1.91947 0.00016 -0.00009 0.00143 0.00134 1.92081 A27 1.86949 -0.00013 0.00102 -0.00075 0.00027 1.86976 A28 1.90484 -0.00014 -0.00065 -0.00140 -0.00205 1.90279 A29 1.93645 0.00022 0.00037 0.00125 0.00162 1.93807 A30 1.89144 -0.00002 -0.00068 0.00049 -0.00020 1.89124 A31 1.94886 0.00006 0.00001 0.00054 0.00055 1.94941 A32 1.93909 -0.00006 -0.00028 -0.00060 -0.00089 1.93820 A33 1.92838 0.00001 0.00014 0.00006 0.00020 1.92858 A34 1.87536 -0.00001 -0.00002 -0.00017 -0.00020 1.87516 A35 1.88666 -0.00002 -0.00013 0.00012 -0.00001 1.88665 A36 1.88300 0.00002 0.00030 0.00005 0.00035 1.88335 A37 1.94200 0.00006 0.00057 0.00049 0.00106 1.94306 A38 1.90977 -0.00005 -0.00005 -0.00029 -0.00033 1.90943 A39 1.96904 0.00009 -0.00063 0.00026 -0.00037 1.96868 A40 1.88168 -0.00002 0.00002 -0.00028 -0.00027 1.88142 A41 1.88879 -0.00003 0.00011 0.00038 0.00049 1.88927 A42 1.86919 -0.00007 -0.00001 -0.00063 -0.00064 1.86855 A43 2.23614 -0.00041 -0.00742 -0.00080 -0.00822 2.22792 A44 2.04699 0.00019 0.00351 0.00013 0.00364 2.05063 A45 1.99875 0.00021 0.00392 0.00048 0.00440 2.00315 A46 2.10867 -0.00003 0.00223 -0.00055 0.00167 2.11034 A47 2.12194 0.00004 -0.00368 0.00052 -0.00316 2.11878 A48 2.05212 -0.00001 0.00150 -0.00003 0.00147 2.05359 A49 2.02858 0.00010 -0.00020 0.00071 0.00050 2.02909 A50 2.13720 0.00001 -0.00056 0.00015 -0.00042 2.13677 A51 2.11741 -0.00011 0.00076 -0.00085 -0.00009 2.11731 A52 1.92863 0.00007 0.00034 -0.00010 0.00024 1.92887 A53 1.92813 -0.00010 -0.00007 -0.00041 -0.00048 1.92765 A54 1.91702 0.00002 0.00015 0.00008 0.00023 1.91725 A55 1.86537 -0.00001 0.00006 -0.00020 -0.00014 1.86523 A56 1.91250 -0.00002 -0.00010 0.00024 0.00014 1.91264 A57 1.91150 0.00003 -0.00039 0.00040 0.00001 1.91151 A58 1.91241 -0.00002 -0.00074 -0.00008 -0.00083 1.91157 A59 1.97549 0.00000 0.00117 0.00012 0.00130 1.97678 A60 1.94312 0.00006 -0.00059 0.00010 -0.00050 1.94262 A61 1.89181 0.00005 0.00012 0.00062 0.00075 1.89256 A62 1.85346 -0.00007 -0.00063 -0.00055 -0.00119 1.85227 A63 1.88284 -0.00003 0.00060 -0.00023 0.00037 1.88320 D1 -1.07591 0.00001 0.00127 -0.00034 0.00094 -1.07497 D2 1.02902 0.00003 0.00133 0.00037 0.00170 1.03072 D3 3.08461 0.00000 0.00088 0.00024 0.00112 3.08573 D4 1.03305 0.00002 0.00154 -0.00022 0.00133 1.03437 D5 3.13798 0.00003 0.00160 0.00049 0.00209 3.14006 D6 -1.08962 0.00001 0.00115 0.00036 0.00151 -1.08811 D7 3.06979 -0.00000 0.00167 -0.00061 0.00105 3.07084 D8 -1.10847 0.00001 0.00173 0.00009 0.00182 -1.10665 D9 0.94712 -0.00001 0.00128 -0.00004 0.00124 0.94835 D10 0.74004 -0.00004 -0.00052 0.00056 0.00003 0.74007 D11 -1.37235 0.00008 0.00033 0.00197 0.00229 -1.37005 D12 2.85886 0.00009 0.00061 0.00105 0.00165 2.86051 D13 -1.36449 -0.00008 -0.00080 0.00040 -0.00041 -1.36490 D14 2.80630 0.00005 0.00005 0.00181 0.00186 2.80816 D15 0.75432 0.00006 0.00033 0.00089 0.00122 0.75554 D16 2.90040 -0.00010 -0.00088 0.00030 -0.00058 2.89982 D17 0.78801 0.00002 -0.00003 0.00172 0.00169 0.78970 D18 -1.26397 0.00003 0.00025 0.00079 0.00105 -1.26292 D19 0.81426 -0.00000 0.00034 -0.00086 -0.00052 0.81374 D20 2.94990 0.00000 0.00096 -0.00144 -0.00048 2.94942 D21 -1.31593 -0.00001 0.00118 -0.00189 -0.00071 -1.31663 D22 -1.29604 -0.00001 0.00020 -0.00130 -0.00110 -1.29714 D23 0.83960 -0.00000 0.00082 -0.00188 -0.00106 0.83854 D24 2.85695 -0.00002 0.00104 -0.00232 -0.00128 2.85567 D25 2.94167 -0.00003 0.00048 -0.00165 -0.00118 2.94050 D26 -1.20587 -0.00002 0.00109 -0.00223 -0.00114 -1.20701 D27 0.81148 -0.00004 0.00132 -0.00268 -0.00136 0.81012 D28 -0.26683 -0.00003 -0.00295 0.00115 -0.00180 -0.26862 D29 2.90914 0.00000 -0.00156 0.00351 0.00195 2.91109 D30 -2.42342 -0.00000 -0.00300 0.00168 -0.00131 -2.42473 D31 0.75254 0.00004 -0.00161 0.00405 0.00244 0.75498 D32 1.87586 0.00001 -0.00365 0.00215 -0.00150 1.87436 D33 -1.23136 0.00004 -0.00226 0.00451 0.00225 -1.22912 D34 -0.07218 0.00003 0.00425 -0.00087 0.00338 -0.06880 D35 3.07361 0.00006 0.00605 0.00015 0.00619 3.07980 D36 3.03080 -0.00002 0.00266 -0.00354 -0.00088 3.02992 D37 -0.10660 0.00002 0.00446 -0.00252 0.00193 -0.10466 D38 0.68554 -0.00001 0.02428 0.00265 0.02693 0.71247 D39 2.79921 0.00003 0.02470 0.00347 0.02817 2.82738 D40 -1.35949 0.00004 0.02589 0.00332 0.02921 -1.33027 D41 -2.42079 0.00002 0.02573 0.00508 0.03081 -2.38998 D42 -0.30711 0.00007 0.02615 0.00589 0.03204 -0.27507 D43 1.81737 0.00008 0.02734 0.00575 0.03309 1.85046 D44 -0.16357 0.00002 -0.00243 0.00018 -0.00226 -0.16583 D45 1.95738 0.00008 -0.00295 0.00042 -0.00253 1.95485 D46 -2.24279 0.00010 -0.00399 0.00091 -0.00307 -2.24587 D47 2.97413 -0.00001 -0.00409 -0.00077 -0.00488 2.96925 D48 -1.18811 0.00005 -0.00461 -0.00052 -0.00514 -1.19325 D49 0.89490 0.00007 -0.00565 -0.00003 -0.00569 0.88921 D50 -0.73190 -0.00011 -0.04302 0.00180 -0.04122 -0.77312 D51 2.46792 -0.00000 -0.04344 0.00602 -0.03741 2.43051 D52 2.41358 -0.00008 -0.04135 0.00274 -0.03862 2.37497 D53 -0.66978 0.00003 -0.04177 0.00697 -0.03481 -0.70459 D54 1.02825 0.00001 0.00234 -0.00218 0.00016 1.02841 D55 3.12163 -0.00001 0.00213 -0.00245 -0.00032 3.12131 D56 -1.07217 -0.00002 0.00241 -0.00273 -0.00033 -1.07249 D57 -1.10592 0.00009 0.00277 -0.00102 0.00175 -1.10417 D58 0.98746 0.00007 0.00255 -0.00129 0.00127 0.98873 D59 3.07685 0.00007 0.00283 -0.00157 0.00126 3.07811 D60 3.06656 -0.00008 0.00312 -0.00201 0.00111 3.06767 D61 -1.12325 -0.00009 0.00291 -0.00227 0.00063 -1.12262 D62 0.96613 -0.00010 0.00319 -0.00256 0.00063 0.96676 D63 -1.20644 0.00006 -0.00430 -0.00007 -0.00437 -1.21081 D64 0.87107 0.00005 -0.00395 -0.00030 -0.00425 0.86682 D65 2.94998 -0.00001 -0.00441 -0.00111 -0.00552 2.94446 D66 0.91548 0.00001 -0.00338 -0.00095 -0.00433 0.91115 D67 2.99299 -0.00000 -0.00303 -0.00118 -0.00421 2.98878 D68 -1.21129 -0.00006 -0.00349 -0.00200 -0.00548 -1.21677 D69 3.00650 -0.00004 -0.00439 -0.00160 -0.00599 3.00051 D70 -1.19917 -0.00005 -0.00404 -0.00183 -0.00588 -1.20504 D71 0.87974 -0.00011 -0.00450 -0.00265 -0.00714 0.87260 D72 -3.11748 -0.00000 -0.00165 0.00079 -0.00085 -3.11833 D73 -0.00931 -0.00006 -0.00012 -0.00154 -0.00168 -0.01099 D74 -0.03277 -0.00011 -0.00125 -0.00334 -0.00458 -0.03735 D75 3.07540 -0.00017 0.00028 -0.00567 -0.00541 3.07000 D76 3.10245 -0.00009 -0.00122 -0.00240 -0.00361 3.09885 D77 -0.03976 0.00009 -0.00043 0.00280 0.00238 -0.03738 D78 -0.00702 -0.00003 -0.00254 -0.00017 -0.00272 -0.00974 D79 3.13395 0.00015 -0.00175 0.00503 0.00327 3.13722 D80 -1.02361 0.00011 0.00273 0.00210 0.00482 -1.01879 D81 1.03702 0.00009 0.00297 0.00153 0.00450 1.04152 D82 -3.13567 0.00008 0.00253 0.00182 0.00435 -3.13132 D83 2.11860 -0.00007 0.00195 -0.00304 -0.00109 2.11751 D84 -2.10396 -0.00010 0.00219 -0.00361 -0.00142 -2.10537 D85 0.00654 -0.00010 0.00175 -0.00332 -0.00157 0.00497 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.098109 0.001800 NO RMS Displacement 0.023144 0.001200 NO Predicted change in Energy=-1.392003D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112110 0.065686 0.053883 2 6 0 -0.014417 0.002076 1.575939 3 6 0 1.454524 -0.107522 1.979047 4 6 0 2.359011 0.872303 1.259875 5 6 0 1.970423 1.541452 0.143563 6 6 0 0.604597 1.298687 -0.545177 7 6 0 -0.277022 2.559371 -0.375574 8 1 0 -0.502261 2.757226 0.678127 9 1 0 0.224498 3.447159 -0.776446 10 1 0 -1.227369 2.438420 -0.910340 11 6 0 0.785360 1.030138 -2.058930 12 1 0 1.517184 0.233795 -2.238022 13 1 0 -0.171133 0.709236 -2.488762 14 1 0 1.103838 1.918899 -2.612136 15 6 0 2.819988 2.548274 -0.510269 16 6 0 3.532553 3.531379 0.076558 17 6 0 4.323290 4.491707 -0.737357 18 6 0 5.039985 5.592188 0.028787 19 1 0 4.322450 6.188287 0.607176 20 1 0 5.748059 5.160238 0.747854 21 1 0 5.576402 6.239592 -0.667367 22 8 0 4.396017 4.414393 -1.956640 23 1 0 3.525070 3.670136 1.155145 24 1 0 2.849586 2.550701 -1.599038 25 6 0 3.728625 0.969007 1.890797 26 1 0 4.070602 -0.033619 2.181381 27 1 0 4.476886 1.411040 1.230854 28 1 0 3.701244 1.562375 2.815937 29 1 0 1.570886 0.041335 3.062488 30 1 0 1.821269 -1.129946 1.789450 31 1 0 -0.456051 0.901967 2.023110 32 1 0 -0.581003 -0.852196 1.965754 33 1 0 0.338940 -0.846558 -0.362945 34 1 0 -1.159555 0.072748 -0.274026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526514 0.000000 3 C 2.488092 1.527186 0.000000 4 C 2.865569 2.547617 1.515045 0.000000 5 C 2.553991 2.891534 2.520768 1.358276 0.000000 6 C 1.546877 2.561934 3.011894 2.553035 1.548799 7 C 2.535763 3.227556 3.956616 3.531227 2.521244 8 H 2.790392 2.938521 3.705156 3.475377 2.806784 9 H 3.498157 4.178443 4.662774 3.915690 2.743427 10 H 2.793456 3.686273 4.692860 4.474894 3.484413 11 C 2.489899 3.861195 4.248213 3.676378 2.552801 12 H 2.817035 4.116527 4.231324 3.653991 2.754513 13 H 2.623486 4.128732 4.824020 4.525539 3.493992 14 H 3.467071 4.739691 5.030738 4.202772 2.913299 15 C 3.883130 4.343873 3.887729 2.480884 1.470695 16 C 5.029424 5.223515 4.602093 3.138172 2.530721 17 C 6.315733 6.657614 6.063132 4.576834 3.875049 18 C 7.555590 7.693505 7.010402 5.566014 5.083685 19 H 7.580085 7.616831 7.052959 5.704453 5.228771 20 H 7.796000 7.778077 6.906487 5.489461 5.266052 21 H 8.425940 8.671579 8.017433 6.547797 5.977726 22 O 6.578499 7.169350 6.677554 5.200169 4.306756 23 H 5.237739 5.114655 4.385963 3.032908 2.823388 24 H 4.204650 4.977799 4.670657 3.351278 2.197309 25 C 4.352181 3.878718 2.517585 1.511044 2.543972 26 H 4.693739 4.129795 2.624930 2.144623 3.323296 27 H 4.924847 4.719753 3.464173 2.185514 2.735245 28 H 4.940717 4.216428 2.921761 2.167745 3.183985 29 H 3.447430 2.173604 1.099792 2.135665 3.306071 30 H 2.860015 2.167211 1.102633 2.139771 3.141267 31 H 2.166914 1.097636 2.161321 2.916844 3.135190 32 H 2.172008 1.096702 2.167507 3.480782 3.944579 33 H 1.099718 2.145766 2.697337 3.109455 2.936133 34 H 1.097596 2.176857 3.455756 3.920772 3.482562 6 7 8 9 10 6 C 0.000000 7 C 1.547689 0.000000 8 H 2.202032 1.095521 0.000000 9 H 2.194058 1.095622 1.766344 0.000000 10 H 2.188249 1.097161 1.775006 1.772963 0.000000 11 C 1.547980 2.510159 3.483143 2.793085 2.711751 12 H 2.198303 3.477958 4.353136 3.759381 3.762404 13 H 2.174104 2.810653 3.785907 3.253424 2.568487 14 H 2.215000 2.705400 3.756086 2.545304 2.932667 15 C 2.543746 3.099957 3.534584 2.759603 4.068564 16 C 3.734220 3.957535 4.152219 3.417300 4.982508 17 C 4.905200 5.002767 5.319583 4.229977 5.920787 18 C 6.199699 6.134497 6.259006 5.332773 7.078696 19 H 6.249683 5.940536 5.920730 5.120684 6.867666 20 H 6.560389 6.657942 6.696703 5.980623 7.669060 21 H 7.010444 6.920386 7.133539 6.037587 7.797386 22 O 5.106341 5.270500 5.803562 4.441843 6.051585 23 H 4.128442 4.246505 4.156964 3.830736 5.326258 24 H 2.778154 3.357472 4.057464 2.893334 4.136239 25 C 3.975199 4.869384 4.750652 5.053150 5.879406 26 H 4.606772 5.671283 5.564141 5.971354 6.613487 27 H 4.261635 5.147710 5.187449 5.124240 6.178895 28 H 4.577755 5.196763 4.864911 5.342788 6.240498 29 H 3.940799 4.644948 4.166435 5.305639 5.418451 30 H 3.581764 4.764579 4.663040 5.484833 5.414453 31 H 2.806859 2.921083 2.291964 3.844302 3.400110 32 H 3.512366 4.148856 3.833029 5.162648 4.417902 33 H 2.169298 3.461202 3.844309 4.315099 3.680224 34 H 2.165336 2.640544 2.923192 3.681668 2.450694 11 12 13 14 15 11 C 0.000000 12 H 1.096267 0.000000 13 H 1.096637 1.771815 0.000000 14 H 1.094240 1.774934 1.761833 0.000000 15 C 2.973684 3.168476 4.030297 2.785521 0.000000 16 C 4.285275 4.504781 5.316262 3.965832 1.348559 17 C 5.123082 5.315641 6.129791 4.527583 2.467472 18 C 6.578199 6.801539 7.572122 5.996731 3.805836 19 H 6.798943 7.170819 7.732859 6.241082 4.093382 20 H 7.040180 7.147419 8.082321 6.585180 4.120537 21 H 7.213109 7.417129 8.181471 6.515700 4.609591 22 O 4.949797 5.083725 5.905099 4.182775 2.838707 23 H 4.980550 5.230070 5.975525 4.808493 2.128220 24 H 2.604734 2.748026 3.647923 2.114989 1.089174 25 C 4.926143 4.741114 5.869934 5.297944 3.014104 26 H 5.468512 5.111025 6.352509 5.965888 3.933851 27 H 4.959347 4.709442 5.994343 5.138477 2.658970 28 H 5.705259 5.663722 6.622913 6.028068 3.579421 29 H 5.274818 5.304275 5.856372 5.995393 4.539779 30 H 4.533111 4.262956 5.065112 5.402233 4.451454 31 H 4.268557 4.743138 4.524965 4.995288 4.456541 32 H 4.648463 4.822188 4.738013 5.610234 5.409308 33 H 2.568588 2.464008 2.683238 3.645776 4.207396 34 H 2.808055 3.323876 2.507419 3.741388 4.692632 16 17 18 19 20 16 C 0.000000 17 C 1.486591 0.000000 18 C 2.553736 1.520423 0.000000 19 H 2.822172 2.164752 1.097600 0.000000 20 H 2.830598 2.163966 1.097728 1.763246 0.000000 21 H 3.473494 2.151811 1.091560 1.788711 1.788106 22 O 2.378903 1.223895 2.396626 3.118536 3.114255 23 H 1.087501 2.212170 2.694055 2.697623 2.707021 24 H 2.058105 2.584918 4.086357 4.502082 4.551783 25 C 3.145736 4.435114 5.153693 5.407513 4.790704 26 H 4.174803 5.390868 6.101071 6.422901 5.643138 27 H 2.592296 3.658955 4.386803 4.820260 3.988189 28 H 3.377814 4.646915 5.079353 5.163679 4.627206 29 H 4.994429 6.466866 7.214566 7.168310 7.000676 30 H 5.252660 6.651905 7.658143 7.823695 7.488058 31 H 5.158665 6.583958 7.495459 7.265267 7.632176 32 H 6.301280 7.740555 8.767978 8.686655 8.814174 33 H 5.436787 6.671753 7.981900 8.142390 8.159290 34 H 5.839599 7.057157 8.306035 8.260067 8.639555 21 22 23 24 25 21 H 0.000000 22 O 2.527229 0.000000 23 H 3.759204 3.315972 0.000000 24 H 4.680967 2.447994 3.048760 0.000000 25 C 6.143090 5.207578 2.806905 3.931083 0.000000 26 H 7.052374 6.083907 3.881825 4.739320 1.098474 27 H 5.303498 4.380272 2.452590 3.457632 1.091244 28 H 6.125845 5.603053 2.689224 4.603707 1.099418 29 H 8.268879 7.231642 4.541474 5.446267 2.624742 30 H 8.628271 7.169533 5.132842 5.107490 2.837936 31 H 8.492313 7.191530 4.925997 5.173540 4.187303 32 H 9.753995 8.239712 6.161851 6.004697 4.679240 33 H 8.816870 6.832081 5.732062 4.401435 4.457083 34 H 9.140995 7.248824 6.076960 4.895827 5.420705 26 27 28 29 30 26 H 0.000000 27 H 1.776404 0.000000 28 H 1.756783 1.771161 0.000000 29 H 2.651518 3.698082 2.629216 0.000000 30 H 2.532793 3.717653 3.440432 1.747918 0.000000 31 H 4.625035 5.022020 4.283435 2.435050 3.060956 32 H 4.728000 5.589683 4.989048 2.575238 2.424694 33 H 4.589091 4.975895 5.216640 3.746950 2.628766 34 H 5.778830 5.985412 5.949305 4.311452 3.819649 31 32 33 34 31 H 0.000000 32 H 1.759543 0.000000 33 H 3.063104 2.503830 0.000000 34 H 2.541526 2.491356 1.760261 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 2.946981 -0.668743 -0.099063 2 6 0 3.229910 0.650493 0.614949 3 6 0 2.397575 1.756935 -0.029490 4 6 0 0.947570 1.378319 -0.251970 5 6 0 0.511265 0.093198 -0.197063 6 6 0 1.467587 -1.107527 0.009066 7 6 0 1.199740 -1.732875 1.399224 8 1 0 1.421156 -1.029277 2.209218 9 1 0 0.150415 -2.031104 1.501030 10 1 0 1.819974 -2.626138 1.544670 11 6 0 1.234660 -2.194880 -1.067804 12 1 0 1.271528 -1.770185 -2.077793 13 1 0 2.022117 -2.954602 -0.994696 14 1 0 0.277702 -2.711887 -0.948236 15 6 0 -0.907860 -0.266313 -0.337713 16 6 0 -1.970269 0.332296 0.238105 17 6 0 -3.348598 -0.177289 0.013419 18 6 0 -4.461469 0.541613 0.759329 19 1 0 -4.285973 0.503362 1.842133 20 1 0 -4.488487 1.602406 0.478268 21 1 0 -5.422333 0.078332 0.527780 22 8 0 -3.585881 -1.125097 -0.723654 23 1 0 -1.848731 1.181961 0.905905 24 1 0 -1.146714 -1.148593 -0.930022 25 6 0 0.081000 2.570050 -0.586766 26 1 0 0.621113 3.235184 -1.274166 27 1 0 -0.869509 2.295909 -1.047410 28 1 0 -0.137839 3.168989 0.308836 29 1 0 2.429381 2.671030 0.581216 30 1 0 2.839282 2.044156 -0.998097 31 1 0 2.977195 0.568122 1.679917 32 1 0 4.297083 0.898109 0.564124 33 1 0 3.208180 -0.553489 -1.161076 34 1 0 3.582953 -1.473172 0.292282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1057124 0.4028293 0.3319991 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 908.1984947188 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= 1.43D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513767/Gau-21255.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001148 0.000142 0.000815 Ang= -0.16 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) = -582.636226787 A.U. after 11 cycles NFock= 11 Conv=0.96D-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 0.000038726 0.000045917 0.000015465 2 6 0.000047043 0.000012048 -0.000017301 3 6 -0.000037221 0.000084499 -0.000041188 4 6 -0.000035777 0.000057113 -0.000119016 5 6 -0.000012101 -0.000404376 0.000146367 6 6 -0.000018528 0.000032569 0.000024944 7 6 0.000003313 -0.000045120 -0.000029378 8 1 -0.000013533 -0.000028872 0.000015429 9 1 -0.000012039 -0.000016496 0.000011550 10 1 -0.000031793 0.000015030 -0.000026424 11 6 0.000016437 0.000005667 0.000055099 12 1 -0.000001363 -0.000008744 0.000017058 13 1 -0.000037730 -0.000003912 0.000002135 14 1 0.000085485 0.000048852 -0.000003327 15 6 0.000109201 0.000280442 -0.000063945 16 6 0.000068323 -0.000035120 0.000010589 17 6 -0.000149466 0.000071650 0.000021132 18 6 0.000067735 -0.000088634 -0.000093220 19 1 -0.000024511 0.000011129 0.000022590 20 1 0.000008483 0.000007500 0.000043180 21 1 -0.000003389 0.000000699 -0.000006204 22 8 0.000006961 -0.000005249 0.000071891 23 1 0.000081794 -0.000004704 -0.000037666 24 1 -0.000034700 -0.000063160 -0.000017744 25 6 -0.000047554 0.000049959 -0.000054487 26 1 0.000032476 0.000002198 -0.000015747 27 1 0.000008907 -0.000002852 -0.000024561 28 1 -0.000023096 0.000023341 0.000032538 29 1 -0.000015262 0.000006090 0.000055757 30 1 0.000011092 -0.000017483 0.000029076 31 1 -0.000020143 0.000000773 0.000013968 32 1 -0.000021244 -0.000028013 -0.000011701 33 1 0.000012347 0.000008072 -0.000027729 34 1 -0.000058875 -0.000010812 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404376 RMS 0.000065605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256204 RMS 0.000045436 Search for a local minimum. Step number 12 out of a maximum of 192 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 8 9 10 11 12 DE= -5.85D-06 DEPred=-1.39D-05 R= 4.20D-01 Trust test= 4.20D-01 RLast= 1.10D-01 DXMaxT set to 1.74D+00 ITU= 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00210 0.00263 0.00309 0.00429 0.00476 Eigenvalues --- 0.00657 0.00831 0.01052 0.01386 0.01966 Eigenvalues --- 0.02412 0.02640 0.02719 0.02787 0.02950 Eigenvalues --- 0.03043 0.03488 0.04253 0.04698 0.04854 Eigenvalues --- 0.05216 0.05226 0.05369 0.05466 0.05568 Eigenvalues --- 0.05688 0.05829 0.06728 0.06817 0.07198 Eigenvalues --- 0.07203 0.07281 0.07803 0.07866 0.08411 Eigenvalues --- 0.09628 0.10025 0.12035 0.14018 0.14779 Eigenvalues --- 0.15556 0.15977 0.15992 0.15999 0.16000 Eigenvalues --- 0.16001 0.16008 0.16014 0.16064 0.16081 Eigenvalues --- 0.16210 0.16230 0.16305 0.16440 0.18876 Eigenvalues --- 0.20989 0.22203 0.22993 0.24104 0.25322 Eigenvalues --- 0.25464 0.27114 0.27598 0.28049 0.28669 Eigenvalues --- 0.28911 0.29448 0.30155 0.30249 0.30904 Eigenvalues --- 0.31865 0.31956 0.31972 0.31988 0.32045 Eigenvalues --- 0.32090 0.32143 0.32149 0.32164 0.32169 Eigenvalues --- 0.32176 0.32199 0.32213 0.32246 0.32283 Eigenvalues --- 0.32305 0.32567 0.33929 0.34475 0.34980 Eigenvalues --- 0.39337 0.46506 0.52440 0.56839 0.66926 Eigenvalues --- 0.96247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.62183457D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95621 0.18044 -0.06032 -0.15529 0.01436 RFO-DIIS coefs: 0.09616 0.00487 -0.03643 Iteration 1 RMS(Cart)= 0.01154338 RMS(Int)= 0.00007513 Iteration 2 RMS(Cart)= 0.00012968 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000282 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88469 -0.00000 0.00009 -0.00021 -0.00013 2.88457 R2 2.92317 -0.00005 -0.00014 -0.00005 -0.00019 2.92298 R3 2.07817 0.00001 -0.00005 0.00009 0.00004 2.07821 R4 2.07416 0.00006 -0.00007 0.00023 0.00017 2.07432 R5 2.88596 0.00003 -0.00010 0.00006 -0.00003 2.88593 R6 2.07423 0.00001 -0.00013 0.00018 0.00005 2.07428 R7 2.07247 0.00003 -0.00012 0.00020 0.00008 2.07254 R8 2.86302 0.00001 -0.00017 0.00006 -0.00011 2.86291 R9 2.07831 0.00005 0.00000 0.00021 0.00022 2.07852 R10 2.08368 0.00002 0.00005 0.00002 0.00007 2.08375 R11 2.56677 -0.00026 0.00015 -0.00012 0.00004 2.56681 R12 2.85546 -0.00005 -0.00022 0.00005 -0.00017 2.85529 R13 2.92681 -0.00004 0.00060 -0.00030 0.00030 2.92710 R14 2.77921 0.00022 0.00031 -0.00022 0.00009 2.77930 R15 2.92471 -0.00003 -0.00033 0.00010 -0.00023 2.92448 R16 2.92526 -0.00007 -0.00019 0.00013 -0.00007 2.92519 R17 2.07023 0.00001 -0.00017 0.00022 0.00004 2.07028 R18 2.07042 -0.00002 -0.00009 0.00007 -0.00002 2.07040 R19 2.07333 0.00004 -0.00001 0.00012 0.00011 2.07345 R20 2.07165 0.00000 -0.00008 0.00009 0.00001 2.07165 R21 2.07234 0.00003 0.00000 0.00010 0.00010 2.07245 R22 2.06781 0.00007 -0.00019 0.00027 0.00008 2.06790 R23 2.54841 0.00001 0.00042 -0.00002 0.00041 2.54881 R24 2.05824 0.00002 -0.00013 -0.00004 -0.00017 2.05807 R25 2.80925 -0.00009 -0.00048 0.00012 -0.00036 2.80889 R26 2.05508 -0.00004 -0.00044 0.00002 -0.00042 2.05466 R27 2.87318 -0.00004 -0.00014 0.00001 -0.00012 2.87306 R28 2.31283 -0.00007 0.00037 -0.00033 0.00003 2.31286 R29 2.07416 0.00003 -0.00004 0.00018 0.00013 2.07430 R30 2.07440 0.00003 -0.00005 0.00013 0.00008 2.07449 R31 2.06275 0.00000 -0.00015 0.00014 -0.00000 2.06275 R32 2.07582 0.00000 -0.00022 0.00009 -0.00013 2.07568 R33 2.06215 0.00002 0.00006 0.00015 0.00021 2.06237 R34 2.07760 0.00004 0.00005 0.00011 0.00016 2.07776 A1 1.97110 -0.00004 0.00010 -0.00012 -0.00003 1.97108 A2 1.89348 0.00002 0.00003 0.00018 0.00021 1.89369 A3 1.93823 0.00001 0.00031 -0.00048 -0.00017 1.93806 A4 1.90116 -0.00001 -0.00049 0.00027 -0.00021 1.90095 A5 1.89793 0.00003 0.00003 0.00018 0.00021 1.89814 A6 1.85825 -0.00001 -0.00000 -0.00002 -0.00002 1.85823 A7 1.90470 -0.00000 -0.00017 0.00031 0.00013 1.90483 A8 1.92441 -0.00001 -0.00006 0.00006 0.00000 1.92442 A9 1.93243 -0.00000 0.00038 -0.00054 -0.00016 1.93227 A10 1.91591 0.00001 0.00001 0.00008 0.00009 1.91601 A11 1.92538 0.00001 -0.00015 0.00016 0.00002 1.92540 A12 1.86079 -0.00000 -0.00001 -0.00008 -0.00009 1.86070 A13 1.98507 -0.00001 0.00039 0.00009 0.00047 1.98554 A14 1.93059 -0.00001 0.00041 -0.00054 -0.00013 1.93046 A15 1.91886 0.00000 0.00005 0.00003 0.00008 1.91895 A16 1.89329 0.00003 -0.00072 0.00058 -0.00013 1.89315 A17 1.89599 -0.00001 0.00024 -0.00028 -0.00005 1.89595 A18 1.83351 -0.00001 -0.00044 0.00013 -0.00031 1.83321 A19 2.13879 -0.00001 0.00034 -0.00004 0.00028 2.13907 A20 1.96526 0.00015 0.00037 -0.00016 0.00021 1.96547 A21 2.17845 -0.00014 -0.00068 0.00025 -0.00043 2.17802 A22 2.14188 0.00007 -0.00045 -0.00002 -0.00048 2.14140 A23 2.13812 -0.00002 0.00098 0.00018 0.00116 2.13928 A24 2.00317 -0.00004 -0.00052 -0.00015 -0.00067 2.00250 A25 1.94047 -0.00000 -0.00027 0.00031 0.00004 1.94051 A26 1.92081 -0.00005 0.00034 -0.00063 -0.00029 1.92053 A27 1.86976 0.00005 -0.00011 -0.00035 -0.00047 1.86929 A28 1.90279 0.00007 0.00060 0.00022 0.00082 1.90361 A29 1.93807 -0.00008 -0.00059 0.00021 -0.00038 1.93769 A30 1.89124 0.00001 0.00004 0.00021 0.00025 1.89150 A31 1.94941 -0.00003 0.00003 -0.00022 -0.00018 1.94923 A32 1.93820 0.00001 -0.00016 0.00034 0.00017 1.93838 A33 1.92858 0.00002 -0.00032 0.00042 0.00011 1.92869 A34 1.87516 0.00002 0.00016 -0.00011 0.00005 1.87522 A35 1.88665 -0.00000 0.00027 -0.00028 -0.00002 1.88663 A36 1.88335 -0.00001 0.00004 -0.00018 -0.00014 1.88321 A37 1.94306 -0.00002 -0.00053 0.00021 -0.00031 1.94275 A38 1.90943 -0.00001 0.00009 -0.00025 -0.00016 1.90928 A39 1.96868 -0.00003 0.00006 0.00033 0.00039 1.96906 A40 1.88142 0.00002 -0.00001 0.00012 0.00011 1.88153 A41 1.88927 0.00001 0.00004 -0.00021 -0.00017 1.88910 A42 1.86855 0.00004 0.00038 -0.00023 0.00015 1.86870 A43 2.22792 0.00007 0.00329 0.00031 0.00360 2.23152 A44 2.05063 -0.00011 -0.00143 -0.00052 -0.00195 2.04868 A45 2.00315 0.00004 -0.00183 0.00020 -0.00163 2.00152 A46 2.11034 -0.00003 -0.00122 0.00017 -0.00105 2.10929 A47 2.11878 0.00007 0.00136 0.00060 0.00196 2.12074 A48 2.05359 -0.00004 -0.00014 -0.00078 -0.00092 2.05266 A49 2.02909 0.00004 0.00051 -0.00032 0.00019 2.02928 A50 2.13677 -0.00002 -0.00012 0.00028 0.00016 2.13693 A51 2.11731 -0.00002 -0.00038 0.00004 -0.00034 2.11697 A52 1.92887 -0.00002 -0.00012 0.00003 -0.00009 1.92878 A53 1.92765 0.00004 0.00019 0.00007 0.00025 1.92790 A54 1.91725 -0.00001 -0.00062 0.00053 -0.00009 1.91716 A55 1.86523 -0.00002 -0.00019 -0.00002 -0.00021 1.86502 A56 1.91264 0.00001 0.00032 -0.00037 -0.00004 1.91259 A57 1.91151 0.00000 0.00044 -0.00026 0.00018 1.91169 A58 1.91157 0.00004 0.00043 -0.00006 0.00036 1.91194 A59 1.97678 -0.00002 -0.00067 0.00009 -0.00058 1.97621 A60 1.94262 -0.00003 0.00015 0.00020 0.00036 1.94298 A61 1.89256 -0.00002 0.00033 -0.00057 -0.00024 1.89232 A62 1.85227 0.00001 0.00031 -0.00007 0.00024 1.85251 A63 1.88320 0.00002 -0.00049 0.00038 -0.00011 1.88310 D1 -1.07497 0.00001 -0.00036 0.00052 0.00015 -1.07482 D2 1.03072 0.00002 -0.00050 0.00085 0.00035 1.03107 D3 3.08573 0.00001 -0.00032 0.00046 0.00015 3.08587 D4 1.03437 -0.00001 -0.00089 0.00091 0.00002 1.03439 D5 3.14006 -0.00001 -0.00102 0.00124 0.00022 3.14028 D6 -1.08811 -0.00002 -0.00084 0.00085 0.00001 -1.08810 D7 3.07084 -0.00000 -0.00070 0.00072 0.00002 3.07086 D8 -1.10665 0.00000 -0.00083 0.00105 0.00022 -1.10644 D9 0.94835 -0.00001 -0.00065 0.00066 0.00001 0.94836 D10 0.74007 0.00003 0.00134 -0.00037 0.00097 0.74104 D11 -1.37005 -0.00003 0.00053 -0.00043 0.00010 -1.36995 D12 2.86051 -0.00004 0.00037 -0.00015 0.00022 2.86074 D13 -1.36490 0.00003 0.00157 -0.00070 0.00087 -1.36403 D14 2.80816 -0.00002 0.00076 -0.00077 -0.00000 2.80816 D15 0.75554 -0.00003 0.00060 -0.00048 0.00012 0.75566 D16 2.89982 0.00003 0.00182 -0.00092 0.00089 2.90071 D17 0.78970 -0.00002 0.00102 -0.00099 0.00003 0.78972 D18 -1.26292 -0.00004 0.00086 -0.00071 0.00015 -1.26278 D19 0.81374 -0.00002 -0.00141 -0.00068 -0.00209 0.81165 D20 2.94942 -0.00000 -0.00176 -0.00026 -0.00202 2.94740 D21 -1.31663 -0.00001 -0.00203 -0.00040 -0.00243 -1.31906 D22 -1.29714 -0.00002 -0.00123 -0.00100 -0.00224 -1.29937 D23 0.83854 0.00000 -0.00158 -0.00059 -0.00217 0.83637 D24 2.85567 -0.00001 -0.00185 -0.00072 -0.00257 2.85310 D25 2.94050 -0.00003 -0.00114 -0.00105 -0.00219 2.93831 D26 -1.20701 -0.00000 -0.00149 -0.00063 -0.00212 -1.20914 D27 0.81012 -0.00002 -0.00176 -0.00077 -0.00252 0.80759 D28 -0.26862 0.00003 0.00212 0.00110 0.00323 -0.26540 D29 2.91109 0.00000 0.00150 -0.00017 0.00133 2.91242 D30 -2.42473 0.00003 0.00186 0.00131 0.00317 -2.42156 D31 0.75498 -0.00000 0.00124 0.00003 0.00127 0.75625 D32 1.87436 0.00002 0.00263 0.00100 0.00362 1.87798 D33 -1.22912 -0.00000 0.00200 -0.00027 0.00173 -1.22739 D34 -0.06880 -0.00000 -0.00126 -0.00101 -0.00226 -0.07106 D35 3.07980 -0.00002 -0.00236 -0.00123 -0.00359 3.07621 D36 3.02992 0.00004 -0.00053 0.00041 -0.00011 3.02981 D37 -0.10466 0.00002 -0.00163 0.00020 -0.00144 -0.10610 D38 0.71247 0.00003 -0.00982 0.00182 -0.00800 0.70447 D39 2.82738 0.00002 -0.00955 0.00111 -0.00844 2.81894 D40 -1.33027 0.00001 -0.01056 0.00183 -0.00873 -1.33900 D41 -2.38998 0.00000 -0.01048 0.00052 -0.00997 -2.39995 D42 -0.27507 -0.00001 -0.01021 -0.00019 -0.01040 -0.28547 D43 1.85046 -0.00002 -0.01123 0.00053 -0.01070 1.83976 D44 -0.16583 -0.00004 -0.00049 0.00057 0.00009 -0.16573 D45 1.95485 -0.00005 0.00016 0.00014 0.00031 1.95516 D46 -2.24587 -0.00005 0.00023 0.00067 0.00091 -2.24496 D47 2.96925 -0.00002 0.00056 0.00078 0.00134 2.97059 D48 -1.19325 -0.00003 0.00121 0.00034 0.00155 -1.19170 D49 0.88921 -0.00003 0.00128 0.00088 0.00215 0.89136 D50 -0.77312 0.00013 0.01937 0.00081 0.02019 -0.75293 D51 2.43051 0.00008 0.01893 0.00082 0.01976 2.45027 D52 2.37497 0.00011 0.01835 0.00061 0.01895 2.39392 D53 -0.70459 0.00006 0.01791 0.00062 0.01852 -0.68606 D54 1.02841 -0.00002 -0.00260 0.00018 -0.00242 1.02600 D55 3.12131 -0.00002 -0.00248 0.00013 -0.00235 3.11896 D56 -1.07249 -0.00002 -0.00274 0.00039 -0.00235 -1.07484 D57 -1.10417 -0.00003 -0.00287 0.00004 -0.00282 -1.10699 D58 0.98873 -0.00003 -0.00275 -0.00001 -0.00276 0.98597 D59 3.07811 -0.00003 -0.00301 0.00026 -0.00275 3.07536 D60 3.06767 0.00002 -0.00253 -0.00047 -0.00300 3.06467 D61 -1.12262 0.00002 -0.00241 -0.00052 -0.00293 -1.12555 D62 0.96676 0.00003 -0.00267 -0.00026 -0.00292 0.96384 D63 -1.21081 0.00001 0.00316 0.00014 0.00330 -1.20751 D64 0.86682 0.00001 0.00287 0.00027 0.00314 0.86997 D65 2.94446 0.00003 0.00345 0.00003 0.00348 2.94794 D66 0.91115 -0.00001 0.00240 0.00043 0.00282 0.91397 D67 2.98878 -0.00001 0.00211 0.00055 0.00267 2.99144 D68 -1.21677 0.00002 0.00269 0.00031 0.00300 -1.21377 D69 3.00051 0.00003 0.00280 0.00096 0.00376 3.00427 D70 -1.20504 0.00003 0.00252 0.00109 0.00360 -1.20144 D71 0.87260 0.00006 0.00309 0.00085 0.00394 0.87654 D72 -3.11833 0.00002 0.00092 0.00020 0.00112 -3.11721 D73 -0.01099 0.00005 0.00101 -0.00029 0.00073 -0.01026 D74 -0.03735 0.00007 0.00136 0.00017 0.00152 -0.03583 D75 3.07000 0.00009 0.00144 -0.00031 0.00114 3.07113 D76 3.09885 0.00006 0.00168 0.00041 0.00209 3.10093 D77 -0.03738 0.00002 0.00024 0.00064 0.00088 -0.03651 D78 -0.00974 0.00004 0.00154 0.00085 0.00240 -0.00734 D79 3.13722 -0.00000 0.00011 0.00108 0.00119 3.13841 D80 -1.01879 -0.00002 -0.00176 -0.00038 -0.00215 -1.02094 D81 1.04152 -0.00003 -0.00196 -0.00035 -0.00231 1.03921 D82 -3.13132 -0.00001 -0.00169 -0.00029 -0.00198 -3.13330 D83 2.11751 0.00002 -0.00035 -0.00061 -0.00095 2.11655 D84 -2.10537 0.00001 -0.00054 -0.00057 -0.00111 -2.10648 D85 0.00497 0.00002 -0.00027 -0.00052 -0.00078 0.00419 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.049797 0.001800 NO RMS Displacement 0.011535 0.001200 NO Predicted change in Energy=-4.141113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109713 0.061415 0.051335 2 6 0 -0.015007 -0.002294 1.573508 3 6 0 1.453452 -0.105792 1.979906 4 6 0 2.356371 0.875863 1.261381 5 6 0 1.967293 1.544838 0.145111 6 6 0 0.603174 1.297467 -0.545723 7 6 0 -0.284138 2.554157 -0.377263 8 1 0 -0.514262 2.748934 0.675980 9 1 0 0.215191 3.444811 -0.774461 10 1 0 -1.231971 2.430457 -0.915971 11 6 0 0.787658 1.029696 -2.059128 12 1 0 1.520503 0.233902 -2.236509 13 1 0 -0.167688 0.708156 -2.491166 14 1 0 1.106996 1.918683 -2.611563 15 6 0 2.812543 2.556786 -0.506495 16 6 0 3.537616 3.531496 0.079510 17 6 0 4.318543 4.496734 -0.737718 18 6 0 5.053686 5.585771 0.027170 19 1 0 4.348801 6.180381 0.622532 20 1 0 5.770582 5.143245 0.730969 21 1 0 5.582532 6.236762 -0.671423 22 8 0 4.370855 4.431519 -1.958772 23 1 0 3.548248 3.660915 1.159005 24 1 0 2.827682 2.570945 -1.595382 25 6 0 3.724724 0.977015 1.894121 26 1 0 4.065941 -0.023160 2.193637 27 1 0 4.474231 1.413003 1.231387 28 1 0 3.696371 1.578513 2.814067 29 1 0 1.566824 0.045278 3.063474 30 1 0 1.824367 -1.127277 1.793157 31 1 0 -0.461605 0.895485 2.020054 32 1 0 -0.578862 -0.859169 1.961681 33 1 0 0.346045 -0.848713 -0.365052 34 1 0 -1.156616 0.064150 -0.278662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526446 0.000000 3 C 2.488138 1.527168 0.000000 4 C 2.865154 2.547944 1.514988 0.000000 5 C 2.554073 2.891962 2.520930 1.358296 0.000000 6 C 1.546774 2.561771 3.011796 2.552857 1.548956 7 C 2.535326 3.226977 3.956109 3.531871 2.522011 8 H 2.788655 2.936677 3.704266 3.477301 2.808876 9 H 3.497837 4.177138 4.661181 3.915201 2.743241 10 H 2.794191 3.687382 4.693630 4.475916 3.485041 11 C 2.489357 3.860741 4.248107 3.675637 2.552564 12 H 2.814531 4.114585 4.230608 3.653222 2.755048 13 H 2.624109 4.129120 4.825049 4.525552 3.494015 14 H 3.467110 4.739606 5.029923 4.200966 2.911894 15 C 3.882992 4.344001 3.888270 2.481730 1.470741 16 C 5.034407 5.228846 4.602729 3.137602 2.533185 17 C 6.316970 6.660531 6.064444 4.577906 3.875752 18 C 7.561730 7.701251 7.012044 5.566149 5.086145 19 H 7.592520 7.627100 7.052765 5.702264 5.233333 20 H 7.801587 7.788420 6.910127 5.490785 5.268469 21 H 8.429646 8.677441 8.019155 6.548518 5.979200 22 O 6.573723 7.167391 6.679194 5.202905 4.305388 23 H 5.250144 5.127153 4.387498 3.031100 2.829343 24 H 4.199726 4.974364 4.672913 3.355075 2.196015 25 C 4.351677 3.879101 2.517640 1.510954 2.543624 26 H 4.693900 4.127848 2.622520 2.144755 3.325568 27 H 4.922586 4.719467 3.462965 2.185120 2.735345 28 H 4.941715 4.220458 2.926328 2.167983 3.180278 29 H 3.447320 2.173580 1.099906 2.135601 3.305434 30 H 2.861399 2.167286 1.102672 2.139716 3.142719 31 H 2.166877 1.097662 2.161391 2.918383 3.136338 32 H 2.171865 1.096743 2.167535 3.480855 3.944880 33 H 1.099739 2.145879 2.697612 3.108193 2.935609 34 H 1.097684 2.176745 3.455787 3.920674 3.482934 6 7 8 9 10 6 C 0.000000 7 C 1.547569 0.000000 8 H 2.201812 1.095544 0.000000 9 H 2.194068 1.095609 1.766387 0.000000 10 H 2.188266 1.097222 1.775062 1.772912 0.000000 11 C 1.547944 2.510259 3.483044 2.794793 2.710690 12 H 2.198049 3.478090 4.352959 3.761830 3.760955 13 H 2.173998 2.808891 3.783610 3.253146 2.565202 14 H 2.215274 2.707615 3.758422 2.549378 2.933890 15 C 2.543370 3.099377 3.535930 2.758012 4.067152 16 C 3.740688 3.971100 4.169639 3.431514 4.995221 17 C 4.906744 5.008813 5.330042 4.236200 5.925326 18 C 6.206835 6.151960 6.282566 5.351388 7.096126 19 H 6.263976 5.967681 5.952064 5.149919 6.897387 20 H 6.566738 6.677664 6.725698 6.001114 7.688132 21 H 7.014730 6.932960 7.152016 6.050947 7.809303 22 O 5.100433 5.262568 5.799774 4.432351 6.040145 23 H 4.143120 4.274601 4.191540 3.859308 5.354442 24 H 2.769831 3.341784 4.044669 2.874484 4.118509 25 C 3.974872 4.870066 4.753164 5.052541 5.880301 26 H 4.608569 5.672326 5.564715 5.971994 6.614966 27 H 4.261051 5.150928 5.194059 5.127484 6.181189 28 H 4.575483 5.194316 4.865258 5.336592 6.239195 29 H 3.939911 4.643189 4.164228 5.302214 5.418331 30 H 3.583443 4.765446 4.662863 5.485080 5.416462 31 H 2.806877 2.920585 2.290105 3.842711 3.401448 32 H 3.512173 4.148290 3.830875 5.161514 4.419171 33 H 2.169066 3.460752 3.842778 4.314984 3.680571 34 H 2.165468 2.640279 2.920963 3.681920 2.451785 11 12 13 14 15 11 C 0.000000 12 H 1.096272 0.000000 13 H 1.096691 1.771936 0.000000 14 H 1.094285 1.774864 1.762013 0.000000 15 C 2.973690 3.171452 4.029656 2.783411 0.000000 16 C 4.288944 4.506308 5.320611 3.968747 1.348774 17 C 5.121877 5.314805 6.128147 4.524564 2.466759 18 C 6.580991 6.800744 7.576007 5.998900 3.805557 19 H 6.811945 7.178719 7.748487 6.255457 4.094537 20 H 7.038143 7.139380 8.081784 6.581744 4.119597 21 H 7.213188 7.415114 8.181808 6.514628 4.608933 22 O 4.941839 5.081500 5.894511 4.170523 2.837617 23 H 4.990045 5.233133 5.987547 4.817911 2.129379 24 H 2.598500 2.753458 3.639321 2.102102 1.089084 25 C 4.925171 4.740561 5.869745 5.295322 3.015081 26 H 5.471897 5.115812 6.356558 5.967920 3.939270 27 H 4.956333 4.705433 5.991797 5.134419 2.662646 28 H 5.701740 5.661334 6.620723 6.021465 3.572717 29 H 5.274204 5.303541 5.856788 5.993925 4.539181 30 H 4.535130 4.264194 5.068780 5.403153 4.453899 31 H 4.268302 4.741811 4.524664 4.995930 4.456839 32 H 4.647805 4.819433 4.738504 5.610092 5.409461 33 H 2.567749 2.460438 2.684795 3.644769 4.207261 34 H 2.807587 3.320986 2.507568 3.742414 4.692479 16 17 18 19 20 16 C 0.000000 17 C 1.486403 0.000000 18 C 2.553674 1.520357 0.000000 19 H 2.823028 2.164685 1.097671 0.000000 20 H 2.829889 2.164124 1.097772 1.763200 0.000000 21 H 3.473334 2.151688 1.091558 1.788740 1.788252 22 O 2.378849 1.223913 2.396355 3.118034 3.114562 23 H 1.087277 2.211222 2.693039 2.697480 2.705417 24 H 2.057164 2.582038 4.083741 4.501219 4.548549 25 C 3.138980 4.434819 5.147065 5.392720 4.784969 26 H 4.169442 5.393153 6.093384 6.405647 5.633555 27 H 2.586906 3.662105 4.381540 4.807737 3.980659 28 H 3.364097 4.638781 5.066282 5.138646 4.620493 29 H 4.994174 6.468112 7.216260 7.164990 7.007241 30 H 5.251283 6.652499 7.655862 7.819527 7.484671 31 H 5.167982 6.589698 7.509248 7.281703 7.651494 32 H 6.306020 7.743192 8.775259 8.696577 8.823778 33 H 5.437829 6.670339 7.982374 8.148960 8.156618 34 H 5.846929 7.059455 8.315628 8.278288 8.648851 21 22 23 24 25 21 H 0.000000 22 O 2.526723 0.000000 23 H 3.758160 3.315274 0.000000 24 H 4.677726 2.444417 3.048589 0.000000 25 C 6.139903 5.214966 2.788344 3.939788 0.000000 26 H 7.049486 6.097512 3.861461 4.755979 1.098403 27 H 5.302610 4.393090 2.432240 3.470242 1.091358 28 H 6.116006 5.601300 2.664126 4.602475 1.099502 29 H 8.271024 7.233578 4.541572 5.447356 2.625272 30 H 8.627110 7.173688 5.128421 5.115240 2.837181 31 H 8.503228 7.189386 4.946507 5.167006 4.189017 32 H 9.759521 8.237781 6.173207 6.001909 4.679422 33 H 8.815816 6.827876 5.737038 4.400715 4.455628 34 H 9.147213 7.242211 6.094206 4.887985 5.420497 26 27 28 29 30 26 H 0.000000 27 H 1.776286 0.000000 28 H 1.756950 1.771252 0.000000 29 H 2.647053 3.698679 2.635903 0.000000 30 H 2.530635 3.713541 3.444990 1.747833 0.000000 31 H 4.623064 5.025166 4.287861 2.434358 3.060837 32 H 4.725136 5.588367 4.994645 2.576032 2.424004 33 H 4.589778 4.970503 5.217558 3.747574 2.630761 34 H 5.778840 5.983819 5.950609 4.311305 3.820758 31 32 33 34 31 H 0.000000 32 H 1.759536 0.000000 33 H 3.063210 2.503847 0.000000 34 H 2.541309 2.491074 1.760333 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 2.947801 -0.666543 -0.104166 2 6 0 3.232053 0.651994 0.610466 3 6 0 2.396504 1.758600 -0.029473 4 6 0 0.946619 1.378710 -0.250170 5 6 0 0.511057 0.093359 -0.194243 6 6 0 1.469248 -1.106652 0.008508 7 6 0 1.207111 -1.733675 1.398866 8 1 0 1.433222 -1.031396 2.208739 9 1 0 0.157963 -2.030876 1.505263 10 1 0 1.826947 -2.627939 1.540253 11 6 0 1.234292 -2.193027 -1.068857 12 1 0 1.270970 -1.767420 -2.078473 13 1 0 2.021131 -2.953567 -0.996776 14 1 0 0.276797 -2.709149 -0.949355 15 6 0 -0.908183 -0.268268 -0.328633 16 6 0 -1.973735 0.338365 0.233317 17 6 0 -3.349332 -0.180701 0.014918 18 6 0 -4.467407 0.549786 0.741404 19 1 0 -4.296695 0.533316 1.825593 20 1 0 -4.495969 1.604876 0.439620 21 1 0 -5.425941 0.079310 0.514765 22 8 0 -3.581101 -1.144077 -0.703520 23 1 0 -1.858227 1.200937 0.885084 24 1 0 -1.145058 -1.161510 -0.904924 25 6 0 0.078019 2.569674 -0.582011 26 1 0 0.618958 3.240699 -1.262894 27 1 0 -0.869219 2.294744 -1.049145 28 1 0 -0.147706 3.162533 0.316027 29 1 0 2.428156 2.671270 0.583573 30 1 0 2.835851 2.049308 -0.998157 31 1 0 2.983395 0.567991 1.676287 32 1 0 4.298881 0.900515 0.556068 33 1 0 3.205066 -0.549936 -1.167013 34 1 0 3.586015 -1.470831 0.284056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1064324 0.4028897 0.3315722 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 908.1675583439 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= 1.43D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513767/Gau-21255.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000699 -0.000084 -0.000375 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -582.636231433 A.U. after 10 cycles NFock= 10 Conv=0.92D-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 -0.000009333 -0.000004993 -0.000004317 2 6 0.000009593 0.000007169 -0.000000291 3 6 0.000013598 -0.000013464 -0.000011818 4 6 -0.000009182 0.000044872 0.000039660 5 6 -0.000034610 -0.000003161 0.000022775 6 6 0.000022016 -0.000005096 -0.000015113 7 6 0.000008535 -0.000001089 -0.000017386 8 1 0.000001064 -0.000000075 -0.000004285 9 1 -0.000004922 0.000005717 -0.000000210 10 1 0.000003129 0.000003420 0.000004356 11 6 -0.000008892 0.000002158 -0.000000091 12 1 0.000003146 0.000006704 0.000004414 13 1 0.000001683 0.000001442 0.000001872 14 1 -0.000013162 -0.000009054 -0.000006926 15 6 0.000064869 0.000012530 -0.000027632 16 6 -0.000031160 -0.000027814 -0.000017162 17 6 0.000020059 -0.000015919 -0.000006345 18 6 0.000009807 -0.000020910 -0.000000141 19 1 0.000001640 0.000008061 -0.000000226 20 1 -0.000003042 0.000005614 0.000003133 21 1 -0.000001568 0.000003491 0.000003708 22 8 -0.000018903 0.000020225 -0.000005542 23 1 -0.000023565 0.000005400 0.000026621 24 1 -0.000004416 0.000003286 0.000010036 25 6 0.000020688 0.000020228 -0.000044869 26 1 0.000003791 -0.000016530 0.000004103 27 1 -0.000008037 -0.000016938 0.000018354 28 1 -0.000011404 -0.000008416 0.000000009 29 1 0.000000095 0.000012189 -0.000005847 30 1 0.000002532 -0.000003375 0.000015692 31 1 -0.000005581 -0.000010302 0.000001990 32 1 0.000005025 -0.000003148 0.000000416 33 1 -0.000006107 -0.000000377 0.000005492 34 1 0.000002616 -0.000001844 0.000005568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064869 RMS 0.000015153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083541 RMS 0.000012739 Search for a local minimum. Step number 13 out of a maximum of 192 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 8 9 10 11 12 13 DE= -4.65D-06 DEPred=-4.14D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-02 DXNew= 2.9204D+00 1.4649D-01 Trust test= 1.12D+00 RLast= 4.88D-02 DXMaxT set to 1.74D+00 ITU= 1 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00212 0.00266 0.00309 0.00412 0.00472 Eigenvalues --- 0.00593 0.00767 0.01047 0.01401 0.01987 Eigenvalues --- 0.02474 0.02707 0.02747 0.02877 0.02986 Eigenvalues --- 0.03258 0.03526 0.04251 0.04702 0.04854 Eigenvalues --- 0.05215 0.05223 0.05369 0.05465 0.05572 Eigenvalues --- 0.05710 0.05825 0.06752 0.06805 0.07187 Eigenvalues --- 0.07220 0.07276 0.07801 0.07861 0.08415 Eigenvalues --- 0.09633 0.09992 0.12037 0.13945 0.14780 Eigenvalues --- 0.15598 0.15941 0.15992 0.16000 0.16000 Eigenvalues --- 0.16001 0.16013 0.16017 0.16041 0.16075 Eigenvalues --- 0.16216 0.16257 0.16406 0.16426 0.18882 Eigenvalues --- 0.21091 0.22086 0.22992 0.24244 0.25322 Eigenvalues --- 0.25498 0.27148 0.27595 0.28030 0.28669 Eigenvalues --- 0.28902 0.29455 0.30146 0.30265 0.30905 Eigenvalues --- 0.31865 0.31953 0.31959 0.31987 0.32029 Eigenvalues --- 0.32090 0.32134 0.32145 0.32160 0.32174 Eigenvalues --- 0.32176 0.32192 0.32217 0.32242 0.32283 Eigenvalues --- 0.32303 0.32573 0.33940 0.34502 0.34849 Eigenvalues --- 0.39332 0.46277 0.51623 0.56717 0.65801 Eigenvalues --- 0.95985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.17380305D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96401 0.13495 -0.02797 -0.04172 -0.06725 RFO-DIIS coefs: 0.02603 0.02794 -0.01508 -0.00091 Iteration 1 RMS(Cart)= 0.00086231 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88457 0.00001 0.00002 0.00001 0.00002 2.88459 R2 2.92298 0.00002 -0.00004 0.00009 0.00005 2.92303 R3 2.07821 -0.00000 -0.00001 -0.00000 -0.00001 2.07819 R4 2.07432 -0.00000 -0.00002 0.00001 -0.00000 2.07432 R5 2.88593 -0.00000 -0.00003 0.00004 0.00001 2.88594 R6 2.07428 -0.00001 -0.00003 0.00002 -0.00002 2.07426 R7 2.07254 0.00000 -0.00004 0.00004 -0.00000 2.07254 R8 2.86291 -0.00002 -0.00008 0.00002 -0.00005 2.86286 R9 2.07852 -0.00000 0.00001 -0.00001 -0.00000 2.07852 R10 2.08375 0.00000 0.00000 -0.00001 -0.00000 2.08375 R11 2.56681 0.00000 -0.00003 -0.00001 -0.00004 2.56677 R12 2.85529 -0.00001 0.00000 -0.00002 -0.00002 2.85527 R13 2.92710 0.00001 0.00011 -0.00014 -0.00002 2.92708 R14 2.77930 0.00001 0.00025 -0.00016 0.00009 2.77939 R15 2.92448 0.00000 -0.00010 0.00010 0.00000 2.92449 R16 2.92519 -0.00000 -0.00001 0.00000 -0.00001 2.92518 R17 2.07028 -0.00000 -0.00005 0.00003 -0.00001 2.07026 R18 2.07040 0.00000 0.00000 -0.00000 0.00000 2.07040 R19 2.07345 -0.00001 -0.00001 -0.00000 -0.00001 2.07343 R20 2.07165 -0.00000 -0.00001 -0.00001 -0.00002 2.07164 R21 2.07245 -0.00000 -0.00002 0.00001 -0.00001 2.07244 R22 2.06790 -0.00001 -0.00007 0.00007 -0.00000 2.06789 R23 2.54881 -0.00004 -0.00006 -0.00001 -0.00007 2.54875 R24 2.05807 -0.00001 -0.00005 0.00003 -0.00002 2.05805 R25 2.80889 0.00001 -0.00017 0.00007 -0.00009 2.80880 R26 2.05466 0.00003 0.00001 0.00008 0.00009 2.05474 R27 2.87306 0.00000 -0.00009 0.00009 0.00000 2.87306 R28 2.31286 0.00000 0.00007 -0.00005 0.00003 2.31289 R29 2.07430 0.00000 -0.00001 0.00003 0.00001 2.07431 R30 2.07449 -0.00000 -0.00001 0.00001 -0.00000 2.07449 R31 2.06275 -0.00000 -0.00005 0.00004 -0.00002 2.06273 R32 2.07568 0.00002 -0.00002 0.00008 0.00006 2.07574 R33 2.06237 -0.00002 -0.00003 -0.00007 -0.00010 2.06227 R34 2.07776 -0.00000 0.00001 -0.00002 -0.00001 2.07775 A1 1.97108 0.00000 0.00016 -0.00004 0.00011 1.97119 A2 1.89369 -0.00000 0.00000 -0.00002 -0.00002 1.89366 A3 1.93806 -0.00000 0.00001 -0.00009 -0.00008 1.93798 A4 1.90095 0.00000 -0.00019 0.00017 -0.00002 1.90093 A5 1.89814 0.00000 -0.00000 0.00002 0.00002 1.89816 A6 1.85823 -0.00000 0.00001 -0.00003 -0.00002 1.85821 A7 1.90483 0.00001 0.00002 0.00014 0.00016 1.90499 A8 1.92442 -0.00000 -0.00000 -0.00001 -0.00001 1.92441 A9 1.93227 0.00000 0.00002 -0.00009 -0.00007 1.93220 A10 1.91601 0.00000 0.00003 0.00001 0.00004 1.91604 A11 1.92540 -0.00001 -0.00004 -0.00003 -0.00007 1.92533 A12 1.86070 -0.00000 -0.00003 -0.00003 -0.00006 1.86064 A13 1.98554 -0.00000 0.00007 0.00000 0.00007 1.98561 A14 1.93046 0.00000 0.00007 -0.00014 -0.00007 1.93040 A15 1.91895 0.00000 0.00007 0.00001 0.00008 1.91903 A16 1.89315 -0.00000 -0.00016 0.00005 -0.00011 1.89304 A17 1.89595 0.00001 0.00008 0.00000 0.00008 1.89603 A18 1.83321 -0.00000 -0.00014 0.00008 -0.00006 1.83314 A19 2.13907 0.00001 0.00006 -0.00001 0.00005 2.13912 A20 1.96547 -0.00002 -0.00001 -0.00008 -0.00010 1.96537 A21 2.17802 0.00001 -0.00005 0.00008 0.00003 2.17805 A22 2.14140 0.00000 0.00005 0.00004 0.00009 2.14149 A23 2.13928 -0.00005 -0.00009 -0.00010 -0.00019 2.13909 A24 2.00250 0.00005 0.00004 0.00006 0.00010 2.00259 A25 1.94051 -0.00001 -0.00019 0.00009 -0.00009 1.94042 A26 1.92053 0.00001 0.00028 -0.00016 0.00012 1.92065 A27 1.86929 -0.00000 -0.00004 0.00004 0.00000 1.86929 A28 1.90361 -0.00000 -0.00012 0.00010 -0.00002 1.90359 A29 1.93769 0.00002 0.00015 -0.00008 0.00007 1.93776 A30 1.89150 -0.00001 -0.00007 -0.00000 -0.00008 1.89142 A31 1.94923 -0.00000 0.00009 -0.00009 -0.00000 1.94922 A32 1.93838 0.00001 -0.00020 0.00022 0.00002 1.93840 A33 1.92869 0.00000 -0.00009 0.00014 0.00005 1.92874 A34 1.87522 -0.00000 0.00003 -0.00005 -0.00002 1.87519 A35 1.88663 -0.00000 0.00009 -0.00012 -0.00003 1.88659 A36 1.88321 -0.00001 0.00009 -0.00011 -0.00002 1.88319 A37 1.94275 -0.00001 -0.00001 0.00002 0.00001 1.94276 A38 1.90928 -0.00000 -0.00005 0.00000 -0.00005 1.90923 A39 1.96906 0.00002 -0.00001 0.00005 0.00004 1.96910 A40 1.88153 0.00001 -0.00004 0.00007 0.00003 1.88156 A41 1.88910 -0.00000 0.00010 -0.00009 0.00001 1.88911 A42 1.86870 -0.00001 0.00001 -0.00005 -0.00004 1.86867 A43 2.23152 -0.00008 -0.00026 -0.00030 -0.00057 2.23096 A44 2.04868 0.00004 0.00017 0.00006 0.00023 2.04891 A45 2.00152 0.00004 0.00008 0.00025 0.00033 2.00185 A46 2.10929 0.00003 -0.00014 0.00030 0.00016 2.10945 A47 2.12074 -0.00003 -0.00008 -0.00016 -0.00024 2.12050 A48 2.05266 -0.00000 0.00021 -0.00013 0.00008 2.05274 A49 2.02928 -0.00001 0.00021 -0.00019 0.00002 2.02929 A50 2.13693 0.00001 -0.00015 0.00017 0.00002 2.13695 A51 2.11697 0.00000 -0.00006 0.00003 -0.00003 2.11694 A52 1.92878 0.00001 0.00000 0.00003 0.00003 1.92881 A53 1.92790 0.00001 0.00001 0.00006 0.00008 1.92798 A54 1.91716 0.00000 -0.00019 0.00017 -0.00001 1.91715 A55 1.86502 -0.00001 -0.00009 0.00002 -0.00007 1.86495 A56 1.91259 -0.00001 0.00013 -0.00018 -0.00005 1.91254 A57 1.91169 -0.00000 0.00013 -0.00011 0.00002 1.91171 A58 1.91194 -0.00001 -0.00001 -0.00011 -0.00012 1.91182 A59 1.97621 0.00002 -0.00001 0.00020 0.00019 1.97639 A60 1.94298 -0.00002 -0.00002 -0.00008 -0.00010 1.94288 A61 1.89232 -0.00001 0.00025 -0.00026 -0.00001 1.89231 A62 1.85251 0.00000 -0.00009 0.00002 -0.00008 1.85243 A63 1.88310 0.00001 -0.00012 0.00022 0.00010 1.88320 D1 -1.07482 0.00000 0.00009 0.00024 0.00033 -1.07449 D2 1.03107 0.00000 0.00014 0.00034 0.00048 1.03155 D3 3.08587 0.00000 0.00012 0.00024 0.00035 3.08622 D4 1.03439 0.00000 -0.00004 0.00041 0.00036 1.03475 D5 3.14028 0.00001 0.00001 0.00050 0.00051 3.14079 D6 -1.08810 0.00000 -0.00002 0.00040 0.00039 -1.08772 D7 3.07086 -0.00000 -0.00002 0.00030 0.00028 3.07114 D8 -1.10644 0.00000 0.00003 0.00040 0.00043 -1.10601 D9 0.94836 -0.00000 0.00000 0.00030 0.00030 0.94867 D10 0.74104 -0.00001 0.00020 -0.00020 -0.00001 0.74103 D11 -1.36995 -0.00000 0.00028 -0.00028 -0.00000 -1.36995 D12 2.86074 0.00001 0.00024 -0.00022 0.00002 2.86076 D13 -1.36403 -0.00001 0.00022 -0.00026 -0.00004 -1.36407 D14 2.80816 -0.00000 0.00031 -0.00034 -0.00003 2.80813 D15 0.75566 0.00001 0.00027 -0.00027 -0.00001 0.75566 D16 2.90071 -0.00001 0.00031 -0.00033 -0.00002 2.90070 D17 0.78972 -0.00000 0.00039 -0.00040 -0.00001 0.78971 D18 -1.26278 0.00001 0.00035 -0.00034 0.00001 -1.26276 D19 0.81165 -0.00000 -0.00038 -0.00019 -0.00057 0.81108 D20 2.94740 -0.00001 -0.00049 -0.00023 -0.00072 2.94668 D21 -1.31906 -0.00001 -0.00058 -0.00020 -0.00079 -1.31984 D22 -1.29937 -0.00000 -0.00041 -0.00028 -0.00069 -1.30006 D23 0.83637 -0.00001 -0.00052 -0.00032 -0.00084 0.83553 D24 2.85310 -0.00001 -0.00061 -0.00029 -0.00090 2.85220 D25 2.93831 0.00000 -0.00037 -0.00022 -0.00059 2.93771 D26 -1.20914 -0.00000 -0.00048 -0.00026 -0.00074 -1.20988 D27 0.80759 -0.00000 -0.00057 -0.00024 -0.00081 0.80679 D28 -0.26540 -0.00000 0.00021 0.00023 0.00044 -0.26495 D29 2.91242 0.00001 0.00047 0.00066 0.00113 2.91355 D30 -2.42156 0.00000 0.00020 0.00037 0.00056 -2.42100 D31 0.75625 0.00001 0.00046 0.00079 0.00125 0.75750 D32 1.87798 0.00000 0.00040 0.00025 0.00065 1.87863 D33 -1.22739 0.00001 0.00066 0.00068 0.00134 -1.22605 D34 -0.07106 0.00000 0.00013 -0.00018 -0.00005 -0.07112 D35 3.07621 -0.00000 0.00012 -0.00017 -0.00006 3.07615 D36 3.02981 -0.00001 -0.00016 -0.00067 -0.00083 3.02898 D37 -0.10610 -0.00001 -0.00017 -0.00066 -0.00083 -0.10694 D38 0.70447 -0.00001 0.00135 -0.00042 0.00093 0.70540 D39 2.81894 -0.00001 0.00165 -0.00069 0.00095 2.81990 D40 -1.33900 0.00000 0.00147 -0.00032 0.00115 -1.33785 D41 -2.39995 0.00000 0.00161 0.00003 0.00163 -2.39831 D42 -0.28547 0.00000 0.00191 -0.00025 0.00166 -0.28381 D43 1.83976 0.00001 0.00173 0.00012 0.00186 1.84162 D44 -0.16573 0.00000 -0.00030 0.00014 -0.00016 -0.16589 D45 1.95516 0.00001 -0.00015 0.00007 -0.00008 1.95508 D46 -2.24496 0.00000 -0.00022 0.00008 -0.00014 -2.24511 D47 2.97059 0.00000 -0.00028 0.00013 -0.00016 2.97043 D48 -1.19170 0.00001 -0.00014 0.00006 -0.00008 -1.19178 D49 0.89136 0.00000 -0.00021 0.00007 -0.00014 0.89122 D50 -0.75293 -0.00000 -0.00081 -0.00028 -0.00108 -0.75402 D51 2.45027 0.00000 -0.00039 -0.00048 -0.00087 2.44940 D52 2.39392 -0.00000 -0.00082 -0.00027 -0.00109 2.39283 D53 -0.68606 0.00000 -0.00040 -0.00047 -0.00087 -0.68693 D54 1.02600 -0.00000 -0.00006 0.00014 0.00008 1.02607 D55 3.11896 -0.00000 -0.00010 0.00016 0.00006 3.11901 D56 -1.07484 -0.00000 -0.00018 0.00026 0.00009 -1.07475 D57 -1.10699 0.00001 0.00007 0.00006 0.00013 -1.10687 D58 0.98597 0.00001 0.00003 0.00008 0.00011 0.98608 D59 3.07536 0.00001 -0.00004 0.00018 0.00014 3.07549 D60 3.06467 -0.00001 0.00000 0.00010 0.00010 3.06478 D61 -1.12555 -0.00001 -0.00004 0.00013 0.00009 -1.12546 D62 0.96384 -0.00001 -0.00011 0.00023 0.00011 0.96395 D63 -1.20751 0.00000 -0.00055 -0.00011 -0.00066 -1.20817 D64 0.86997 0.00000 -0.00064 -0.00002 -0.00065 0.86931 D65 2.94794 -0.00000 -0.00067 -0.00004 -0.00071 2.94723 D66 0.91397 -0.00000 -0.00072 -0.00001 -0.00073 0.91324 D67 2.99144 -0.00001 -0.00081 0.00008 -0.00072 2.99072 D68 -1.21377 -0.00001 -0.00084 0.00006 -0.00078 -1.21455 D69 3.00427 -0.00000 -0.00082 0.00005 -0.00077 3.00351 D70 -1.20144 -0.00000 -0.00090 0.00015 -0.00076 -1.20220 D71 0.87654 -0.00001 -0.00094 0.00012 -0.00081 0.87572 D72 -3.11721 -0.00000 0.00010 -0.00004 0.00006 -3.11716 D73 -0.01026 0.00000 0.00001 0.00010 0.00012 -0.01014 D74 -0.03583 -0.00000 -0.00031 0.00015 -0.00016 -0.03598 D75 3.07113 -0.00000 -0.00040 0.00030 -0.00009 3.07104 D76 3.10093 0.00002 0.00009 0.00068 0.00077 3.10170 D77 -0.03651 0.00002 0.00015 0.00074 0.00089 -0.03561 D78 -0.00734 0.00002 0.00017 0.00054 0.00071 -0.00662 D79 3.13841 0.00002 0.00023 0.00060 0.00084 3.13925 D80 -1.02094 -0.00000 0.00002 -0.00039 -0.00038 -1.02131 D81 1.03921 -0.00000 -0.00008 -0.00031 -0.00039 1.03882 D82 -3.13330 0.00000 -0.00002 -0.00030 -0.00033 -3.13363 D83 2.11655 -0.00001 -0.00004 -0.00046 -0.00050 2.11606 D84 -2.10648 -0.00001 -0.00014 -0.00038 -0.00052 -2.10700 D85 0.00419 -0.00000 -0.00008 -0.00037 -0.00045 0.00374 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003907 0.001800 NO RMS Displacement 0.000862 0.001200 YES Predicted change in Energy=-1.547266D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109735 0.061571 0.051598 2 6 0 -0.014885 -0.001948 1.573783 3 6 0 1.453576 -0.105015 1.980314 4 6 0 2.356481 0.876203 1.261233 5 6 0 1.967340 1.544811 0.144789 6 6 0 0.603136 1.297469 -0.545861 7 6 0 -0.283952 2.554350 -0.377632 8 1 0 -0.513836 2.749498 0.675588 9 1 0 0.215424 3.444817 -0.775192 10 1 0 -1.231923 2.430668 -0.916086 11 6 0 0.787339 1.029365 -2.059234 12 1 0 1.520590 0.233954 -2.236603 13 1 0 -0.167966 0.707155 -2.490851 14 1 0 1.105953 1.918363 -2.612065 15 6 0 2.812855 2.556404 -0.507130 16 6 0 3.536999 3.531562 0.079198 17 6 0 4.318544 4.496757 -0.737401 18 6 0 5.053320 5.585645 0.028050 19 1 0 4.348094 6.180552 0.622723 20 1 0 5.769448 5.143049 0.732584 21 1 0 5.582953 6.236425 -0.670132 22 8 0 4.371556 4.431745 -1.958450 23 1 0 3.546342 3.661224 1.158722 24 1 0 2.828797 2.569899 -1.596002 25 6 0 3.725241 0.976596 1.893190 26 1 0 4.066405 -0.023974 2.191570 27 1 0 4.474490 1.413046 1.230553 28 1 0 3.697411 1.577106 2.813791 29 1 0 1.566831 0.046952 3.063767 30 1 0 1.824631 -1.126618 1.794499 31 1 0 -0.461817 0.895688 2.020261 32 1 0 -0.578479 -0.858961 1.962024 33 1 0 0.345897 -0.848659 -0.364688 34 1 0 -1.156693 0.064275 -0.278215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526459 0.000000 3 C 2.488299 1.527175 0.000000 4 C 2.865146 2.547982 1.514960 0.000000 5 C 2.554002 2.892006 2.520918 1.358276 0.000000 6 C 1.546799 2.561898 3.011937 2.552895 1.548944 7 C 2.535457 3.227240 3.956151 3.531847 2.521985 8 H 2.788837 2.937033 3.704221 3.477201 2.808781 9 H 3.497952 4.177429 4.661237 3.915218 2.743282 10 H 2.794341 3.687580 4.693689 4.475905 3.485037 11 C 2.489373 3.860826 4.248368 3.675753 2.552607 12 H 2.814878 4.114896 4.231049 3.653225 2.754806 13 H 2.623779 4.128863 4.824969 4.525433 3.493965 14 H 3.467085 4.739746 5.030392 4.201471 2.912349 15 C 3.883028 4.344131 3.888209 2.481625 1.470788 16 C 5.033912 5.228322 4.602128 3.137158 2.532847 17 C 6.316886 6.660219 6.063854 4.577406 3.875617 18 C 7.561289 7.700467 7.010928 5.565297 5.085789 19 H 7.592125 7.626494 7.051924 5.701784 5.233212 20 H 7.800638 7.786983 6.908383 5.489425 5.267717 21 H 8.429497 8.676879 8.018134 6.547692 5.978963 22 O 6.574244 7.167647 6.679121 5.202765 4.305608 23 H 5.248822 5.125763 4.386256 3.030284 2.828518 24 H 4.200151 4.974782 4.672947 3.354919 2.196194 25 C 4.351526 3.879190 2.517526 1.510945 2.543618 26 H 4.693287 4.127841 2.622609 2.144688 3.325127 27 H 4.922554 4.719586 3.463029 2.185201 2.735333 28 H 4.941752 4.220447 2.925579 2.167901 3.180843 29 H 3.447354 2.173538 1.099906 2.135494 3.305211 30 H 2.862039 2.167352 1.102670 2.139749 3.142998 31 H 2.166875 1.097653 2.161418 2.918785 3.136807 32 H 2.171826 1.096742 2.167491 3.480789 3.944827 33 H 1.099733 2.145868 2.697960 3.108249 2.935530 34 H 1.097682 2.176696 3.455881 3.920653 3.482887 6 7 8 9 10 6 C 0.000000 7 C 1.547571 0.000000 8 H 2.201806 1.095537 0.000000 9 H 2.194087 1.095610 1.766367 0.000000 10 H 2.188298 1.097214 1.775029 1.772897 0.000000 11 C 1.547936 2.510185 3.482982 2.794684 2.710693 12 H 2.198043 3.477985 4.352896 3.761492 3.761069 13 H 2.173949 2.809142 3.783798 3.253501 2.565616 14 H 2.215296 2.707214 3.758080 2.548962 2.933337 15 C 2.543477 3.099514 3.535955 2.758221 4.067344 16 C 3.740244 3.970302 4.168520 3.430796 4.994514 17 C 4.906770 5.008527 5.329291 4.235988 5.925229 18 C 6.206607 6.151406 6.281422 5.351036 7.095742 19 H 6.263769 5.967068 5.950906 5.149503 6.896822 20 H 6.566101 6.676645 6.723986 6.000380 7.687283 21 H 7.014792 6.932806 7.151255 6.050990 7.809406 22 O 5.100989 5.262827 5.799583 4.432557 6.040680 23 H 4.141909 4.272787 4.189237 3.857703 5.352655 24 H 2.770459 3.342735 4.045438 2.875575 4.119602 25 C 3.974855 4.870275 4.753474 5.052841 5.880463 26 H 4.608033 5.672227 5.564975 5.971955 6.614762 27 H 4.261031 5.150883 5.193985 5.127450 6.181162 28 H 4.576024 5.195328 4.866314 5.337918 6.240103 29 H 3.939786 4.642809 4.163692 5.301830 5.417966 30 H 3.584066 4.765899 4.663117 5.485515 5.417017 31 H 2.807229 2.921076 2.290734 3.843341 3.401670 32 H 3.512249 4.148666 3.831459 5.161893 4.419521 33 H 2.169069 3.460831 3.842921 4.315029 3.680698 34 H 2.165502 2.640461 2.921203 3.682086 2.452010 11 12 13 14 15 11 C 0.000000 12 H 1.096264 0.000000 13 H 1.096686 1.771943 0.000000 14 H 1.094283 1.774860 1.761983 0.000000 15 C 2.973817 3.170931 4.029908 2.784127 0.000000 16 C 4.288882 4.505891 5.320638 3.969294 1.348739 17 C 5.122446 5.314851 6.128983 4.525840 2.466798 18 C 6.581416 6.800694 7.576698 6.000073 3.805575 19 H 6.812239 7.178618 7.749014 6.256325 4.094872 20 H 7.038327 7.139193 8.082114 6.582816 4.119352 21 H 7.213944 7.415274 8.182964 6.516157 4.608966 22 O 4.942971 5.082010 5.896039 4.172346 2.837742 23 H 4.989391 5.232407 5.986818 4.817873 2.129247 24 H 2.599112 2.752893 3.640214 2.103587 1.089072 25 C 4.925009 4.739958 5.869368 5.295746 3.014927 26 H 5.470935 5.114334 6.355274 5.967567 3.938619 27 H 4.956307 4.704992 5.991621 5.134988 2.662300 28 H 5.702184 5.661191 6.620965 6.022626 3.573511 29 H 5.274266 5.303870 5.856550 5.994136 4.538858 30 H 4.536021 4.265369 5.069259 5.404277 4.454069 31 H 4.268552 4.742227 4.524602 4.996220 4.457483 32 H 4.647768 4.819650 4.738073 5.610092 5.409491 33 H 2.567748 2.460898 2.684247 3.644832 4.207211 34 H 2.807613 3.321433 2.507316 3.742201 4.692592 16 17 18 19 20 16 C 0.000000 17 C 1.486354 0.000000 18 C 2.553646 1.520358 0.000000 19 H 2.823198 2.164712 1.097677 0.000000 20 H 2.829776 2.164179 1.097770 1.763159 0.000000 21 H 3.473285 2.151674 1.091550 1.788707 1.788257 22 O 2.378828 1.223927 2.396345 3.117905 3.114758 23 H 1.087324 2.211265 2.693102 2.697613 2.705475 24 H 2.057337 2.582503 4.084210 4.501979 4.548718 25 C 3.139086 4.434361 5.146444 5.392884 4.783839 26 H 4.169439 5.392537 6.092836 6.405995 5.632683 27 H 2.587009 3.661480 4.380827 4.807759 3.979675 28 H 3.365060 4.639088 5.066284 5.139638 4.619600 29 H 4.993168 6.466960 7.214452 7.163461 7.004756 30 H 5.251009 6.652252 7.655015 7.818929 7.483178 31 H 5.167793 6.589708 7.508751 7.281356 7.650284 32 H 6.305465 7.742832 8.774416 8.695953 8.822235 33 H 5.437508 6.670405 7.982127 8.148765 8.155947 34 H 5.846415 7.059460 8.315263 8.277875 8.647953 21 22 23 24 25 21 H 0.000000 22 O 2.526681 0.000000 23 H 3.758211 3.315334 0.000000 24 H 4.678249 2.444983 3.048666 0.000000 25 C 6.139016 5.214491 2.789028 3.939123 0.000000 26 H 7.048535 6.096656 3.862373 4.754529 1.098436 27 H 5.301535 4.392366 2.433295 3.469297 1.091307 28 H 6.115737 5.601582 2.665637 4.602869 1.099497 29 H 8.269269 7.232950 4.539892 5.447134 2.625495 30 H 8.626342 7.174040 5.127566 5.115475 2.836470 31 H 8.502995 7.189947 4.945278 5.168025 4.189767 32 H 9.758893 8.237994 6.171833 6.002180 4.679318 33 H 8.815807 6.828519 5.736085 4.400849 4.455282 34 H 9.147232 7.242895 6.092731 4.888645 5.420389 26 27 28 29 30 26 H 0.000000 27 H 1.776264 0.000000 28 H 1.756922 1.771274 0.000000 29 H 2.648326 3.698833 2.635001 0.000000 30 H 2.529632 3.713445 3.443310 1.747790 0.000000 31 H 4.623843 5.025776 4.288729 2.434065 3.060806 32 H 4.724918 5.588342 4.994314 2.576213 2.423767 33 H 4.588762 4.970450 5.217251 3.747947 2.631730 34 H 5.778268 5.983793 5.950755 4.311233 3.821343 31 32 33 34 31 H 0.000000 32 H 1.759487 0.000000 33 H 3.063189 2.503631 0.000000 34 H 2.541081 2.491057 1.760314 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 2.947886 -0.666112 -0.103904 2 6 0 3.231787 0.652481 0.610791 3 6 0 2.395858 1.759018 -0.028790 4 6 0 0.946219 1.378644 -0.250067 5 6 0 0.511040 0.093171 -0.194449 6 6 0 1.469412 -1.106653 0.008459 7 6 0 1.206994 -1.733834 1.398696 8 1 0 1.432611 -1.031530 2.208675 9 1 0 0.157902 -2.031357 1.504748 10 1 0 1.827042 -2.627908 1.540299 11 6 0 1.234987 -2.193075 -1.068964 12 1 0 1.271085 -1.767339 -2.078538 13 1 0 2.022426 -2.953009 -0.997125 14 1 0 0.277940 -2.709981 -0.949283 15 6 0 -0.908156 -0.268615 -0.329384 16 6 0 -1.973391 0.337601 0.233531 17 6 0 -3.349202 -0.180744 0.015099 18 6 0 -4.466880 0.549954 0.741986 19 1 0 -4.296285 0.532677 1.826187 20 1 0 -4.494820 1.605277 0.440964 21 1 0 -5.425669 0.080186 0.514998 22 8 0 -3.581499 -1.143827 -0.703584 23 1 0 -1.857259 1.199487 0.886170 24 1 0 -1.145016 -1.161289 -0.906540 25 6 0 0.077623 2.569286 -0.583035 26 1 0 0.618593 3.239498 -1.264745 27 1 0 -0.869726 2.294106 -1.049679 28 1 0 -0.147676 3.163172 0.314425 29 1 0 2.426847 2.671310 0.584852 30 1 0 2.835357 2.050642 -0.997128 31 1 0 2.983449 0.568259 1.676660 32 1 0 4.298530 0.901322 0.556202 33 1 0 3.205319 -0.549430 -1.166696 34 1 0 3.586266 -1.470214 0.284421 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1063465 0.4029071 0.3315967 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 908.1704938070 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= 1.43D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513767/Gau-21255.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000036 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) = -582.636231638 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006074 -0.000002764 -0.000001576 2 6 0.000001783 0.000009669 -0.000000442 3 6 0.000000903 -0.000004828 -0.000003394 4 6 0.000009003 -0.000008321 -0.000005335 5 6 -0.000017676 0.000004060 -0.000007751 6 6 0.000014852 0.000005988 0.000009353 7 6 -0.000000512 -0.000005188 -0.000003147 8 1 -0.000001125 -0.000000913 0.000003413 9 1 -0.000001237 0.000000916 -0.000000875 10 1 -0.000000335 -0.000001098 -0.000000830 11 6 -0.000000119 -0.000001631 0.000001619 12 1 0.000002363 -0.000001425 0.000000368 13 1 0.000000856 -0.000000403 -0.000001830 14 1 0.000000185 0.000000073 0.000000490 15 6 0.000017309 -0.000004362 -0.000002594 16 6 -0.000023568 -0.000016791 0.000010556 17 6 0.000023706 0.000012145 -0.000034181 18 6 0.000010728 -0.000016460 0.000008795 19 1 -0.000003033 0.000004228 -0.000004513 20 1 -0.000001402 0.000001135 -0.000000337 21 1 0.000001884 0.000006062 -0.000000060 22 8 -0.000015107 0.000009399 0.000013976 23 1 -0.000012069 0.000003816 -0.000000653 24 1 -0.000002232 0.000002380 -0.000001134 25 6 -0.000001655 0.000008747 0.000010470 26 1 0.000001115 -0.000002854 -0.000000301 27 1 0.000001566 -0.000003587 -0.000000699 28 1 0.000001910 -0.000001252 0.000001373 29 1 -0.000002979 0.000005898 0.000001599 30 1 0.000001879 0.000001136 0.000003152 31 1 -0.000002663 0.000000480 0.000000876 32 1 0.000001130 -0.000002792 0.000000236 33 1 -0.000000322 -0.000001258 0.000000966 34 1 0.000000936 -0.000000203 0.000002409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034181 RMS 0.000007583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027246 RMS 0.000004912 Search for a local minimum. Step number 14 out of a maximum of 192 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 8 9 10 11 12 13 14 DE= -2.05D-07 DEPred=-1.55D-07 R= 1.32D+00 Trust test= 1.32D+00 RLast= 6.24D-03 DXMaxT set to 1.74D+00 ITU= 0 1 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00208 0.00260 0.00309 0.00395 0.00447 Eigenvalues --- 0.00554 0.00765 0.01081 0.01441 0.01895 Eigenvalues --- 0.02194 0.02718 0.02759 0.02921 0.03006 Eigenvalues --- 0.03407 0.03555 0.04245 0.04693 0.04854 Eigenvalues --- 0.05214 0.05227 0.05370 0.05463 0.05566 Eigenvalues --- 0.05697 0.05814 0.06704 0.06808 0.07182 Eigenvalues --- 0.07220 0.07300 0.07806 0.07866 0.08407 Eigenvalues --- 0.09633 0.10033 0.12049 0.14019 0.14813 Eigenvalues --- 0.15553 0.15953 0.15993 0.15995 0.16000 Eigenvalues --- 0.16001 0.16016 0.16028 0.16046 0.16163 Eigenvalues --- 0.16256 0.16411 0.16469 0.16591 0.18920 Eigenvalues --- 0.20592 0.21936 0.22963 0.23982 0.25338 Eigenvalues --- 0.25505 0.27240 0.27605 0.28034 0.28688 Eigenvalues --- 0.28920 0.29457 0.30142 0.30310 0.30999 Eigenvalues --- 0.31863 0.31948 0.31962 0.31987 0.32048 Eigenvalues --- 0.32091 0.32144 0.32147 0.32161 0.32172 Eigenvalues --- 0.32177 0.32195 0.32216 0.32259 0.32281 Eigenvalues --- 0.32370 0.32629 0.34016 0.34539 0.34875 Eigenvalues --- 0.39558 0.45989 0.51731 0.56776 0.65980 Eigenvalues --- 0.95921 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-9.20558604D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.47225 -0.37060 -0.09545 -0.00726 -0.00263 RFO-DIIS coefs: 0.00622 0.00311 -0.01780 0.01439 -0.00222 Iteration 1 RMS(Cart)= 0.00076175 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88459 -0.00000 -0.00001 -0.00001 -0.00001 2.88458 R2 2.92303 0.00000 0.00001 -0.00000 0.00001 2.92303 R3 2.07819 0.00000 0.00000 0.00000 0.00000 2.07820 R4 2.07432 -0.00000 0.00001 -0.00001 -0.00000 2.07432 R5 2.88594 -0.00000 0.00001 -0.00001 0.00000 2.88595 R6 2.07426 0.00000 0.00000 0.00000 0.00001 2.07427 R7 2.07254 0.00000 0.00001 0.00000 0.00001 2.07255 R8 2.86286 -0.00000 -0.00003 0.00000 -0.00003 2.86283 R9 2.07852 0.00000 0.00002 0.00000 0.00002 2.07854 R10 2.08375 -0.00000 0.00000 -0.00000 0.00000 2.08375 R11 2.56677 0.00001 -0.00002 0.00004 0.00003 2.56680 R12 2.85527 0.00001 -0.00002 0.00005 0.00002 2.85530 R13 2.92708 -0.00001 0.00003 -0.00008 -0.00005 2.92703 R14 2.77939 0.00000 0.00004 -0.00001 0.00003 2.77942 R15 2.92449 -0.00000 0.00002 -0.00004 -0.00002 2.92446 R16 2.92518 0.00000 0.00001 -0.00001 -0.00000 2.92517 R17 2.07026 0.00000 0.00000 0.00001 0.00001 2.07028 R18 2.07040 0.00000 0.00000 0.00000 0.00001 2.07041 R19 2.07343 0.00000 -0.00000 0.00000 0.00000 2.07344 R20 2.07164 0.00000 -0.00000 0.00001 0.00001 2.07164 R21 2.07244 0.00000 0.00000 -0.00000 0.00000 2.07244 R22 2.06789 0.00000 0.00000 -0.00000 0.00000 2.06790 R23 2.54875 -0.00001 0.00001 -0.00004 -0.00002 2.54872 R24 2.05805 0.00000 -0.00003 0.00003 -0.00001 2.05804 R25 2.80880 0.00003 -0.00009 0.00010 0.00001 2.80881 R26 2.05474 -0.00000 0.00003 -0.00002 0.00001 2.05475 R27 2.87306 0.00000 -0.00000 0.00001 0.00000 2.87306 R28 2.31289 -0.00002 0.00003 -0.00003 -0.00001 2.31288 R29 2.07431 0.00000 0.00001 -0.00000 0.00001 2.07432 R30 2.07449 -0.00000 0.00000 -0.00000 -0.00000 2.07448 R31 2.06273 0.00000 -0.00000 0.00001 0.00001 2.06274 R32 2.07574 0.00000 0.00003 -0.00000 0.00002 2.07577 R33 2.06227 0.00000 -0.00004 0.00002 -0.00001 2.06226 R34 2.07775 -0.00000 0.00001 -0.00000 0.00001 2.07775 A1 1.97119 -0.00000 0.00005 -0.00006 -0.00002 1.97118 A2 1.89366 0.00000 0.00000 0.00002 0.00002 1.89369 A3 1.93798 -0.00000 -0.00006 0.00001 -0.00005 1.93793 A4 1.90093 0.00000 -0.00001 0.00003 0.00002 1.90095 A5 1.89816 0.00000 0.00003 -0.00000 0.00002 1.89818 A6 1.85821 -0.00000 -0.00001 0.00002 0.00001 1.85822 A7 1.90499 -0.00000 0.00008 -0.00003 0.00005 1.90504 A8 1.92441 0.00000 -0.00000 0.00001 0.00000 1.92441 A9 1.93220 -0.00000 -0.00005 0.00002 -0.00004 1.93217 A10 1.91604 0.00000 0.00004 0.00001 0.00005 1.91609 A11 1.92533 -0.00000 -0.00003 -0.00002 -0.00005 1.92528 A12 1.86064 0.00000 -0.00003 0.00001 -0.00002 1.86062 A13 1.98561 0.00000 0.00007 -0.00001 0.00006 1.98567 A14 1.93040 -0.00000 -0.00005 -0.00003 -0.00008 1.93032 A15 1.91903 0.00000 0.00005 0.00003 0.00007 1.91910 A16 1.89304 -0.00000 -0.00004 -0.00004 -0.00008 1.89296 A17 1.89603 -0.00000 0.00002 0.00002 0.00004 1.89607 A18 1.83314 0.00000 -0.00005 0.00003 -0.00002 1.83313 A19 2.13912 -0.00000 0.00004 -0.00003 0.00001 2.13913 A20 1.96537 -0.00001 -0.00003 -0.00004 -0.00008 1.96530 A21 2.17805 0.00001 -0.00001 0.00009 0.00007 2.17812 A22 2.14149 0.00000 0.00000 -0.00001 -0.00000 2.14149 A23 2.13909 -0.00000 -0.00004 0.00004 -0.00000 2.13909 A24 2.00259 0.00000 0.00003 -0.00003 0.00000 2.00259 A25 1.94042 0.00000 -0.00005 0.00003 -0.00002 1.94040 A26 1.92065 -0.00001 0.00004 -0.00007 -0.00003 1.92062 A27 1.86929 0.00000 -0.00007 0.00007 0.00001 1.86930 A28 1.90359 0.00000 0.00002 0.00004 0.00007 1.90366 A29 1.93776 -0.00001 0.00004 -0.00008 -0.00003 1.93772 A30 1.89142 0.00000 0.00001 0.00000 0.00001 1.89143 A31 1.94922 -0.00000 -0.00000 -0.00001 -0.00001 1.94921 A32 1.93840 0.00000 0.00003 0.00000 0.00003 1.93843 A33 1.92874 -0.00000 0.00005 -0.00005 -0.00000 1.92874 A34 1.87519 0.00000 -0.00002 0.00003 0.00001 1.87520 A35 1.88659 0.00000 -0.00003 0.00002 -0.00001 1.88659 A36 1.88319 -0.00000 -0.00003 0.00002 -0.00001 1.88319 A37 1.94276 -0.00000 0.00001 -0.00002 -0.00001 1.94275 A38 1.90923 0.00000 -0.00004 0.00005 0.00001 1.90924 A39 1.96910 -0.00000 0.00005 -0.00005 0.00000 1.96911 A40 1.88156 -0.00000 0.00001 0.00001 0.00002 1.88158 A41 1.88911 0.00000 -0.00001 0.00001 -0.00001 1.88910 A42 1.86867 -0.00000 -0.00002 0.00001 -0.00001 1.86865 A43 2.23096 -0.00002 -0.00006 -0.00007 -0.00013 2.23083 A44 2.04891 0.00001 -0.00000 0.00005 0.00005 2.04895 A45 2.00185 0.00001 0.00006 0.00002 0.00007 2.00192 A46 2.10945 0.00002 0.00003 0.00005 0.00008 2.10953 A47 2.12050 -0.00001 -0.00001 -0.00005 -0.00006 2.12044 A48 2.05274 -0.00000 -0.00002 0.00000 -0.00002 2.05272 A49 2.02929 -0.00001 0.00003 -0.00006 -0.00003 2.02926 A50 2.13695 0.00000 0.00004 -0.00002 0.00002 2.13697 A51 2.11694 0.00001 -0.00007 0.00008 0.00001 2.11695 A52 1.92881 -0.00000 0.00001 -0.00004 -0.00003 1.92878 A53 1.92798 0.00000 0.00005 -0.00000 0.00005 1.92803 A54 1.91715 0.00001 -0.00000 0.00003 0.00003 1.91718 A55 1.86495 0.00000 -0.00004 0.00004 -0.00000 1.86495 A56 1.91254 -0.00000 -0.00003 -0.00003 -0.00006 1.91248 A57 1.91171 -0.00000 0.00002 0.00001 0.00002 1.91173 A58 1.91182 -0.00000 -0.00005 -0.00001 -0.00006 1.91176 A59 1.97639 0.00000 0.00007 -0.00004 0.00003 1.97642 A60 1.94288 0.00000 -0.00003 0.00008 0.00006 1.94294 A61 1.89231 -0.00000 -0.00003 -0.00001 -0.00004 1.89226 A62 1.85243 -0.00000 -0.00002 -0.00001 -0.00003 1.85240 A63 1.88320 0.00000 0.00006 -0.00001 0.00005 1.88325 D1 -1.07449 -0.00000 0.00013 -0.00010 0.00003 -1.07446 D2 1.03155 0.00000 0.00022 -0.00010 0.00013 1.03167 D3 3.08622 0.00000 0.00015 -0.00007 0.00008 3.08631 D4 1.03475 -0.00000 0.00015 -0.00010 0.00006 1.03481 D5 3.14079 0.00000 0.00025 -0.00009 0.00015 3.14094 D6 -1.08772 0.00000 0.00017 -0.00006 0.00011 -1.08761 D7 3.07114 -0.00000 0.00011 -0.00005 0.00005 3.07120 D8 -1.10601 0.00000 0.00020 -0.00005 0.00015 -1.10586 D9 0.94867 0.00000 0.00013 -0.00002 0.00011 0.94878 D10 0.74103 0.00000 0.00009 0.00004 0.00013 0.74116 D11 -1.36995 -0.00000 0.00007 0.00002 0.00008 -1.36987 D12 2.86076 -0.00000 0.00007 0.00001 0.00008 2.86084 D13 -1.36407 0.00000 0.00006 0.00004 0.00010 -1.36397 D14 2.80813 -0.00000 0.00004 0.00002 0.00005 2.80818 D15 0.75566 -0.00000 0.00004 0.00001 0.00005 0.75571 D16 2.90070 0.00000 0.00007 0.00000 0.00007 2.90077 D17 0.78971 -0.00000 0.00004 -0.00002 0.00002 0.78973 D18 -1.26276 -0.00000 0.00004 -0.00003 0.00002 -1.26274 D19 0.81108 0.00000 -0.00043 0.00008 -0.00035 0.81073 D20 2.94668 -0.00000 -0.00047 -0.00001 -0.00048 2.94620 D21 -1.31984 0.00000 -0.00053 0.00003 -0.00050 -1.32035 D22 -1.30006 0.00000 -0.00050 0.00008 -0.00042 -1.30048 D23 0.83553 -0.00000 -0.00054 -0.00000 -0.00055 0.83499 D24 2.85220 -0.00000 -0.00060 0.00003 -0.00057 2.85163 D25 2.93771 0.00000 -0.00047 0.00007 -0.00040 2.93731 D26 -1.20988 -0.00000 -0.00051 -0.00002 -0.00053 -1.21040 D27 0.80679 -0.00000 -0.00057 0.00002 -0.00055 0.80624 D28 -0.26495 0.00000 0.00051 0.00005 0.00056 -0.26439 D29 2.91355 -0.00000 0.00064 -0.00021 0.00043 2.91398 D30 -2.42100 0.00000 0.00056 0.00013 0.00069 -2.42031 D31 0.75750 0.00000 0.00069 -0.00014 0.00055 0.75806 D32 1.87863 0.00000 0.00063 0.00010 0.00073 1.87936 D33 -1.22605 0.00000 0.00076 -0.00016 0.00060 -1.22546 D34 -0.07112 -0.00000 -0.00028 -0.00013 -0.00041 -0.07152 D35 3.07615 -0.00000 -0.00053 0.00007 -0.00046 3.07569 D36 3.02898 -0.00000 -0.00043 0.00017 -0.00026 3.02872 D37 -0.10694 -0.00000 -0.00068 0.00036 -0.00031 -0.10725 D38 0.70540 0.00000 0.00002 0.00006 0.00008 0.70548 D39 2.81990 -0.00000 -0.00001 0.00001 -0.00000 2.81990 D40 -1.33785 0.00000 0.00009 0.00003 0.00012 -1.33773 D41 -2.39831 -0.00000 0.00015 -0.00020 -0.00005 -2.39836 D42 -0.28381 -0.00000 0.00012 -0.00025 -0.00013 -0.28395 D43 1.84162 -0.00000 0.00023 -0.00024 -0.00001 1.84161 D44 -0.16589 0.00000 -0.00003 0.00007 0.00004 -0.16585 D45 1.95508 -0.00000 0.00001 0.00003 0.00004 1.95512 D46 -2.24511 -0.00000 0.00006 0.00001 0.00007 -2.24504 D47 2.97043 0.00000 0.00020 -0.00011 0.00009 2.97052 D48 -1.19178 -0.00000 0.00024 -0.00015 0.00008 -1.19169 D49 0.89122 0.00000 0.00029 -0.00017 0.00012 0.89134 D50 -0.75402 0.00000 0.00078 -0.00017 0.00061 -0.75341 D51 2.44940 0.00000 0.00090 -0.00016 0.00073 2.45013 D52 2.39283 0.00000 0.00055 0.00001 0.00056 2.39339 D53 -0.68693 0.00000 0.00067 0.00002 0.00069 -0.68625 D54 1.02607 -0.00000 -0.00008 -0.00001 -0.00009 1.02598 D55 3.11901 0.00000 -0.00009 0.00002 -0.00007 3.11894 D56 -1.07475 0.00000 -0.00008 0.00001 -0.00007 -1.07482 D57 -1.10687 -0.00000 -0.00006 -0.00003 -0.00009 -1.10695 D58 0.98608 -0.00000 -0.00007 -0.00000 -0.00007 0.98601 D59 3.07549 -0.00000 -0.00005 -0.00001 -0.00006 3.07543 D60 3.06478 0.00000 -0.00013 0.00004 -0.00009 3.06469 D61 -1.12546 0.00000 -0.00014 0.00007 -0.00007 -1.12554 D62 0.96395 0.00000 -0.00013 0.00006 -0.00007 0.96388 D63 -1.20817 -0.00000 -0.00008 -0.00004 -0.00012 -1.20829 D64 0.86931 -0.00000 -0.00009 -0.00001 -0.00010 0.86922 D65 2.94723 -0.00000 -0.00011 0.00000 -0.00011 2.94713 D66 0.91324 -0.00000 -0.00016 -0.00000 -0.00016 0.91308 D67 2.99072 -0.00000 -0.00016 0.00003 -0.00014 2.99058 D68 -1.21455 -0.00000 -0.00019 0.00004 -0.00015 -1.21469 D69 3.00351 0.00000 -0.00010 0.00000 -0.00009 3.00341 D70 -1.20220 0.00000 -0.00010 0.00003 -0.00007 -1.20227 D71 0.87572 0.00000 -0.00013 0.00005 -0.00008 0.87564 D72 -3.11716 -0.00000 0.00009 -0.00016 -0.00007 -3.11722 D73 -0.01014 0.00000 0.00006 0.00005 0.00010 -0.01003 D74 -0.03598 -0.00000 -0.00003 -0.00017 -0.00019 -0.03617 D75 3.07104 0.00000 -0.00006 0.00004 -0.00002 3.07102 D76 3.10170 0.00002 0.00050 0.00053 0.00104 3.10274 D77 -0.03561 0.00002 0.00050 0.00053 0.00104 -0.03458 D78 -0.00662 0.00001 0.00054 0.00034 0.00088 -0.00575 D79 3.13925 0.00001 0.00054 0.00034 0.00088 3.14012 D80 -1.02131 -0.00000 -0.00033 -0.00030 -0.00064 -1.02195 D81 1.03882 -0.00000 -0.00035 -0.00028 -0.00063 1.03819 D82 -3.13363 0.00000 -0.00029 -0.00026 -0.00055 -3.13418 D83 2.11606 -0.00000 -0.00033 -0.00031 -0.00064 2.11542 D84 -2.10700 -0.00000 -0.00035 -0.00028 -0.00063 -2.10763 D85 0.00374 0.00000 -0.00029 -0.00026 -0.00055 0.00319 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003351 0.001800 NO RMS Displacement 0.000762 0.001200 YES Predicted change in Energy=-4.415534D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109562 0.061324 0.051603 2 6 0 -0.014801 -0.001889 1.573799 3 6 0 1.453642 -0.104432 1.980527 4 6 0 2.356474 0.876557 1.261072 5 6 0 1.967155 1.545015 0.144585 6 6 0 0.603018 1.297321 -0.546010 7 6 0 -0.284403 2.553975 -0.377938 8 1 0 -0.514415 2.749123 0.675261 9 1 0 0.214745 3.444560 -0.775528 10 1 0 -1.232309 2.429998 -0.916443 11 6 0 0.787313 1.029072 -2.059345 12 1 0 1.520853 0.233897 -2.236596 13 1 0 -0.167877 0.706477 -2.490929 14 1 0 1.105616 1.918104 -2.612302 15 6 0 2.812411 2.556818 -0.507382 16 6 0 3.536734 3.531736 0.079092 17 6 0 4.318107 4.497274 -0.737275 18 6 0 5.054202 5.584963 0.028617 19 1 0 4.349740 6.180076 0.624004 20 1 0 5.770251 5.141276 0.732544 21 1 0 5.584066 6.235821 -0.669325 22 8 0 4.369988 4.433447 -1.958430 23 1 0 3.546470 3.660855 1.158681 24 1 0 2.827845 2.570762 -1.596251 25 6 0 3.725308 0.976987 1.892895 26 1 0 4.066397 -0.023588 2.191382 27 1 0 4.474551 1.413215 1.230118 28 1 0 3.697641 1.577605 2.813434 29 1 0 1.566688 0.048267 3.063909 30 1 0 1.824963 -1.126074 1.795455 31 1 0 -0.462128 0.895647 2.020090 32 1 0 -0.578127 -0.859051 1.962116 33 1 0 0.346323 -0.848861 -0.364505 34 1 0 -1.156514 0.063699 -0.278230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526452 0.000000 3 C 2.488339 1.527177 0.000000 4 C 2.865092 2.548021 1.514945 0.000000 5 C 2.553965 2.892009 2.520923 1.358289 0.000000 6 C 1.546803 2.561881 3.011953 2.552880 1.548916 7 C 2.535425 3.227135 3.956044 3.531900 2.522011 8 H 2.788748 2.936844 3.704017 3.477309 2.808857 9 H 3.497943 4.177324 4.661121 3.915276 2.743323 10 H 2.794332 3.687506 4.693624 4.475948 3.485046 11 C 2.489382 3.860829 4.248457 3.675690 2.552553 12 H 2.814940 4.114965 4.231207 3.653075 2.754675 13 H 2.623755 4.128828 4.825020 4.525350 3.493915 14 H 3.467085 4.739742 5.030493 4.201488 2.912365 15 C 3.883024 4.344125 3.888213 2.481650 1.470804 16 C 5.033884 5.228198 4.601787 3.136888 2.532771 17 C 6.316980 6.660152 6.063605 4.577225 3.875627 18 C 7.561453 7.700344 7.010221 5.564690 5.085714 19 H 7.592901 7.626797 7.051424 5.701428 5.233579 20 H 7.800115 7.786314 6.907100 5.488265 5.267099 21 H 8.429802 8.676863 8.017539 6.547175 5.978977 22 O 6.574349 7.167652 6.679282 5.202971 4.305731 23 H 5.248696 5.125492 4.385515 3.029668 2.828322 24 H 4.200126 4.974775 4.673162 3.355119 2.196237 25 C 4.351439 3.879231 2.517461 1.510957 2.543687 26 H 4.693027 4.127718 2.622496 2.144662 3.325164 27 H 4.922459 4.719632 3.462984 2.185226 2.735469 28 H 4.941823 4.220631 2.925494 2.167954 3.180944 29 H 3.447314 2.173489 1.099915 2.135426 3.305009 30 H 2.862398 2.167407 1.102671 2.139765 3.143295 31 H 2.166874 1.097656 2.161457 2.919073 3.136976 32 H 2.171797 1.096746 2.167458 3.480758 3.944796 33 H 1.099734 2.145878 2.698056 3.108098 2.935457 34 H 1.097681 2.176654 3.455889 3.920622 3.482869 6 7 8 9 10 6 C 0.000000 7 C 1.547559 0.000000 8 H 2.201791 1.095544 0.000000 9 H 2.194099 1.095613 1.766378 0.000000 10 H 2.188288 1.097216 1.775030 1.772895 0.000000 11 C 1.547936 2.510185 3.482978 2.794746 2.710663 12 H 2.198038 3.477975 4.352882 3.761515 3.761059 13 H 2.173957 2.809191 3.783814 3.253629 2.565648 14 H 2.215297 2.707188 3.758080 2.549012 2.933236 15 C 2.543470 3.099519 3.536013 2.758234 4.067330 16 C 3.740327 3.970639 4.168897 3.431266 4.994866 17 C 4.906951 5.008855 5.329592 4.236420 5.925610 18 C 6.207020 6.152469 6.282486 5.352412 7.096983 19 H 6.264835 5.968901 5.952652 5.151692 6.898937 20 H 6.565896 6.677285 6.724783 6.001398 7.688045 21 H 7.015328 6.933962 7.152374 6.052440 7.810783 22 O 5.101008 5.262483 5.799195 4.432066 6.040305 23 H 4.142001 4.273403 4.189956 3.858542 5.353305 24 H 2.770291 3.342252 4.045031 2.874961 4.119078 25 C 3.974866 4.870457 4.753771 5.053063 5.880611 26 H 4.607940 5.672274 5.565104 5.972088 6.614752 27 H 4.261083 5.151196 5.194449 5.127858 6.181410 28 H 4.576146 5.195655 4.866791 5.338234 6.240430 29 H 3.939583 4.642351 4.163082 5.301305 5.417585 30 H 3.584473 4.766111 4.663118 5.485749 5.417282 31 H 2.807267 2.920990 2.290562 3.843253 3.401564 32 H 3.512227 4.148599 3.831315 5.161822 4.419490 33 H 2.169087 3.460822 3.842847 4.315057 3.680711 34 H 2.165521 2.640453 2.921119 3.682102 2.452026 11 12 13 14 15 11 C 0.000000 12 H 1.096267 0.000000 13 H 1.096687 1.771956 0.000000 14 H 1.094284 1.774860 1.761976 0.000000 15 C 2.973821 3.170845 4.029930 2.784204 0.000000 16 C 4.289004 4.505766 5.320831 3.969602 1.348726 17 C 5.122772 5.314976 6.129396 4.526360 2.466848 18 C 6.581950 6.800709 7.577457 6.000969 3.805599 19 H 6.813523 7.179323 7.750611 6.257989 4.095292 20 H 7.038078 7.138315 8.082054 6.582982 4.118939 21 H 7.214654 7.415465 8.183932 6.517235 4.609053 22 O 4.943229 5.082437 5.896278 4.172604 2.837838 23 H 4.989481 5.232118 5.987018 4.818222 2.129204 24 H 2.599045 2.753036 3.640104 2.103424 1.089068 25 C 4.924908 4.739672 5.869240 5.295780 3.015059 26 H 5.470755 5.114008 6.355007 5.967560 3.938821 27 H 4.956194 4.704596 5.991478 5.135059 2.662601 28 H 5.702181 5.660985 6.620979 6.022720 3.573558 29 H 5.274195 5.303952 5.856465 5.994018 4.538587 30 H 4.536612 4.266080 5.069787 5.404887 4.454414 31 H 4.268571 4.742310 4.524562 4.996229 4.457602 32 H 4.647750 4.819692 4.738015 5.610070 5.409466 33 H 2.567798 2.461018 2.684243 3.644889 4.207214 34 H 2.807629 3.321514 2.507309 3.742185 4.692602 16 17 18 19 20 16 C 0.000000 17 C 1.486359 0.000000 18 C 2.553624 1.520360 0.000000 19 H 2.823405 2.164695 1.097685 0.000000 20 H 2.829526 2.164216 1.097770 1.763162 0.000000 21 H 3.473295 2.151701 1.091557 1.788678 1.788276 22 O 2.378843 1.223922 2.396350 3.117706 3.114980 23 H 1.087327 2.211260 2.693045 2.697703 2.705262 24 H 2.057370 2.582667 4.084393 4.502538 4.548471 25 C 3.138819 4.434143 5.145380 5.391859 4.782208 26 H 4.169250 5.392456 6.091729 6.404874 5.630910 27 H 2.586985 3.661492 4.379849 4.806861 3.978046 28 H 3.364691 4.638640 5.065016 5.138247 4.617962 29 H 4.992471 6.466295 7.213234 7.162234 7.003138 30 H 5.250833 6.652257 7.654261 7.818352 7.481627 31 H 5.167914 6.589797 7.509031 7.282055 7.650209 32 H 6.305305 7.742741 8.774216 8.696190 8.821433 33 H 5.437383 6.670471 7.982027 8.149261 8.155014 34 H 5.846498 7.059659 8.315738 8.279066 8.647747 21 22 23 24 25 21 H 0.000000 22 O 2.526723 0.000000 23 H 3.758172 3.315338 0.000000 24 H 4.678526 2.445194 3.048668 0.000000 25 C 6.138020 5.214924 2.788225 3.939505 0.000000 26 H 7.047494 6.097399 3.861595 4.755085 1.098448 27 H 5.300607 4.393128 2.432760 3.469859 1.091300 28 H 6.114507 5.601659 2.664768 4.603068 1.099500 29 H 8.268143 7.232717 4.538746 5.447072 2.625535 30 H 8.625746 7.174753 5.126768 5.116252 2.836136 31 H 8.503346 7.189854 4.945428 5.167965 4.190156 32 H 9.758807 8.238026 6.171495 6.002186 4.679250 33 H 8.815872 6.828855 5.735728 4.401020 4.455010 34 H 9.147867 7.242928 6.092808 4.888523 5.420338 26 27 28 29 30 26 H 0.000000 27 H 1.776239 0.000000 28 H 1.756914 1.771300 0.000000 29 H 2.648586 3.698857 2.634876 0.000000 30 H 2.529083 3.713208 3.442830 1.747787 0.000000 31 H 4.624054 5.026205 4.289305 2.433866 3.060817 32 H 4.724634 5.588253 4.994420 2.576317 2.423617 33 H 4.588309 4.970118 5.217122 3.748086 2.632232 34 H 5.778011 5.983745 5.950893 4.311145 3.821641 31 32 33 34 31 H 0.000000 32 H 1.759483 0.000000 33 H 3.063200 2.503573 0.000000 34 H 2.540982 2.491014 1.760321 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 2.948030 -0.665607 -0.104087 2 6 0 3.231630 0.652940 0.610799 3 6 0 2.395336 1.759396 -0.028447 4 6 0 0.945877 1.378609 -0.250101 5 6 0 0.511012 0.093017 -0.194457 6 6 0 1.469678 -1.106553 0.008349 7 6 0 1.207575 -1.733909 1.398553 8 1 0 1.433168 -1.031619 2.208562 9 1 0 0.158563 -2.031676 1.504743 10 1 0 1.827837 -2.627862 1.539997 11 6 0 1.235454 -2.192946 -1.069145 12 1 0 1.271244 -1.767084 -2.078681 13 1 0 2.023151 -2.952633 -0.997507 14 1 0 0.278598 -2.710188 -0.949371 15 6 0 -0.908132 -0.269110 -0.329209 16 6 0 -1.973371 0.337331 0.233425 17 6 0 -3.349210 -0.181115 0.015377 18 6 0 -4.466938 0.550877 0.740886 19 1 0 -4.296932 0.534604 1.825204 20 1 0 -4.494233 1.605912 0.438801 21 1 0 -5.425842 0.081316 0.513922 22 8 0 -3.581489 -1.145220 -0.701933 23 1 0 -1.857213 1.199657 0.885484 24 1 0 -1.144864 -1.162206 -0.905756 25 6 0 0.077108 2.569080 -0.583284 26 1 0 0.618147 3.239343 -1.264909 27 1 0 -0.870056 2.293736 -1.050190 28 1 0 -0.148492 3.163010 0.314073 29 1 0 2.425821 2.671379 0.585696 30 1 0 2.834870 2.051750 -0.996548 31 1 0 2.983530 0.568437 1.676704 32 1 0 4.298297 0.902095 0.556061 33 1 0 3.205355 -0.548707 -1.166881 34 1 0 3.586673 -1.469567 0.284099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1063379 0.4029245 0.3315807 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 908.1705714782 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= 1.43D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513767/Gau-21255.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000060 -0.000006 -0.000056 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) = -582.636231699 A.U. after 7 cycles NFock= 7 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 -0.000005727 -0.000001612 -0.000002393 2 6 -0.000002792 -0.000002371 0.000001260 3 6 -0.000000579 -0.000003990 0.000004017 4 6 0.000005623 -0.000000125 -0.000004307 5 6 0.000004516 0.000011619 -0.000007877 6 6 0.000003962 -0.000001739 0.000009297 7 6 -0.000004054 0.000001371 0.000001058 8 1 0.000000398 0.000000623 -0.000001661 9 1 -0.000000863 -0.000000845 -0.000000080 10 1 0.000000714 -0.000001113 -0.000000220 11 6 0.000001501 -0.000003019 -0.000001234 12 1 -0.000000513 -0.000000823 -0.000000165 13 1 0.000001493 -0.000001013 -0.000000800 14 1 0.000000405 -0.000000559 0.000000945 15 6 -0.000004241 -0.000019367 0.000004303 16 6 -0.000008735 -0.000002207 0.000016894 17 6 0.000017145 0.000012376 -0.000025342 18 6 0.000010196 -0.000005785 0.000008631 19 1 -0.000002295 0.000000810 -0.000004737 20 1 -0.000002595 0.000000765 -0.000002286 21 1 -0.000000296 0.000001681 0.000000251 22 8 -0.000010843 0.000003301 0.000008440 23 1 -0.000007363 0.000005453 -0.000005450 24 1 0.000002773 0.000001032 -0.000000126 25 6 -0.000003954 -0.000004852 0.000011203 26 1 -0.000000980 0.000002780 -0.000000777 27 1 0.000002506 0.000002673 -0.000003671 28 1 0.000001514 0.000001146 -0.000003593 29 1 0.000000218 0.000000154 0.000000041 30 1 -0.000002215 0.000002321 -0.000001356 31 1 0.000002619 -0.000000241 -0.000000907 32 1 -0.000000189 0.000001324 0.000001218 33 1 0.000000502 0.000000089 0.000001190 34 1 0.000002150 0.000000141 -0.000001767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025342 RMS 0.000005603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021488 RMS 0.000002877 Search for a local minimum. Step number 15 out of a maximum of 192 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 8 9 10 11 12 13 14 15 DE= -6.14D-08 DEPred=-4.42D-08 R= 1.39D+00 Trust test= 1.39D+00 RLast= 3.61D-03 DXMaxT set to 1.74D+00 ITU= 0 0 1 0 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00214 0.00266 0.00309 0.00344 0.00436 Eigenvalues --- 0.00588 0.00766 0.01086 0.01337 0.01592 Eigenvalues --- 0.02114 0.02713 0.02766 0.02910 0.03031 Eigenvalues --- 0.03435 0.03617 0.04267 0.04705 0.04853 Eigenvalues --- 0.05218 0.05225 0.05369 0.05465 0.05571 Eigenvalues --- 0.05703 0.05825 0.06755 0.06815 0.07186 Eigenvalues --- 0.07216 0.07327 0.07812 0.07870 0.08426 Eigenvalues --- 0.09638 0.10085 0.12052 0.13901 0.14805 Eigenvalues --- 0.15586 0.15952 0.15985 0.15996 0.16000 Eigenvalues --- 0.16004 0.16017 0.16019 0.16060 0.16164 Eigenvalues --- 0.16287 0.16415 0.16465 0.16781 0.18894 Eigenvalues --- 0.21391 0.22343 0.23027 0.23761 0.25341 Eigenvalues --- 0.25643 0.27271 0.27635 0.28089 0.28686 Eigenvalues --- 0.28896 0.29452 0.30203 0.30303 0.31030 Eigenvalues --- 0.31864 0.31950 0.31963 0.31987 0.32046 Eigenvalues --- 0.32096 0.32144 0.32147 0.32158 0.32174 Eigenvalues --- 0.32181 0.32195 0.32219 0.32264 0.32303 Eigenvalues --- 0.32491 0.32730 0.34068 0.34549 0.34921 Eigenvalues --- 0.39188 0.46544 0.51448 0.57152 0.66164 Eigenvalues --- 0.95888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.30549535D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.34852 -0.26115 -0.08737 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00035239 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88458 0.00000 -0.00000 0.00000 0.00000 2.88458 R2 2.92303 0.00000 0.00001 0.00001 0.00001 2.92305 R3 2.07820 -0.00000 -0.00000 -0.00000 -0.00000 2.07819 R4 2.07432 -0.00000 -0.00000 -0.00000 -0.00000 2.07431 R5 2.88595 0.00000 0.00000 0.00000 0.00000 2.88595 R6 2.07427 -0.00000 0.00000 -0.00001 -0.00001 2.07426 R7 2.07255 -0.00000 0.00000 -0.00000 0.00000 2.07255 R8 2.86283 0.00001 -0.00001 0.00002 0.00001 2.86284 R9 2.07854 -0.00000 0.00001 -0.00000 0.00000 2.07854 R10 2.08375 -0.00000 -0.00000 -0.00001 -0.00001 2.08374 R11 2.56680 0.00000 0.00001 -0.00001 -0.00000 2.56679 R12 2.85530 0.00000 0.00001 -0.00000 0.00000 2.85530 R13 2.92703 -0.00000 -0.00002 -0.00000 -0.00002 2.92701 R14 2.77942 -0.00001 0.00002 -0.00001 0.00001 2.77943 R15 2.92446 0.00000 -0.00001 0.00002 0.00001 2.92447 R16 2.92517 0.00000 -0.00000 0.00001 0.00001 2.92518 R17 2.07028 -0.00000 0.00000 -0.00001 -0.00000 2.07028 R18 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 R19 2.07344 -0.00000 0.00000 -0.00000 -0.00000 2.07344 R20 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 R21 2.07244 -0.00000 -0.00000 -0.00000 -0.00000 2.07244 R22 2.06790 -0.00000 0.00000 -0.00000 0.00000 2.06790 R23 2.54872 0.00001 -0.00001 0.00001 -0.00000 2.54872 R24 2.05804 0.00000 -0.00000 0.00000 -0.00000 2.05804 R25 2.80881 0.00002 -0.00000 0.00006 0.00006 2.80887 R26 2.05475 -0.00000 0.00001 -0.00001 -0.00000 2.05475 R27 2.87306 0.00000 0.00000 0.00000 0.00001 2.87307 R28 2.31288 -0.00001 -0.00000 -0.00002 -0.00002 2.31286 R29 2.07432 -0.00000 0.00001 -0.00000 0.00000 2.07433 R30 2.07448 -0.00000 -0.00000 -0.00001 -0.00001 2.07447 R31 2.06274 0.00000 0.00000 0.00000 0.00000 2.06275 R32 2.07577 -0.00000 0.00001 -0.00001 0.00000 2.07577 R33 2.06226 0.00001 -0.00001 0.00002 0.00001 2.06227 R34 2.07775 -0.00000 0.00000 -0.00001 -0.00001 2.07774 A1 1.97118 -0.00000 0.00000 -0.00001 -0.00000 1.97117 A2 1.89369 -0.00000 0.00001 -0.00001 -0.00001 1.89368 A3 1.93793 0.00000 -0.00002 0.00004 0.00001 1.93794 A4 1.90095 0.00000 0.00000 -0.00001 -0.00000 1.90094 A5 1.89818 -0.00000 0.00001 -0.00001 -0.00000 1.89818 A6 1.85822 -0.00000 0.00000 -0.00000 0.00000 1.85822 A7 1.90504 -0.00000 0.00003 -0.00002 0.00001 1.90505 A8 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A9 1.93217 0.00000 -0.00002 0.00002 -0.00000 1.93216 A10 1.91609 -0.00000 0.00002 -0.00002 -0.00000 1.91609 A11 1.92528 0.00000 -0.00002 0.00002 -0.00000 1.92528 A12 1.86062 -0.00000 -0.00001 0.00001 -0.00000 1.86062 A13 1.98567 0.00000 0.00003 -0.00002 0.00001 1.98568 A14 1.93032 0.00000 -0.00003 0.00001 -0.00002 1.93030 A15 1.91910 -0.00000 0.00003 -0.00002 0.00001 1.91911 A16 1.89296 -0.00000 -0.00004 0.00001 -0.00003 1.89293 A17 1.89607 0.00000 0.00002 0.00000 0.00002 1.89609 A18 1.83313 0.00000 -0.00001 0.00001 0.00000 1.83313 A19 2.13913 -0.00000 0.00001 -0.00001 -0.00001 2.13912 A20 1.96530 0.00000 -0.00003 0.00003 -0.00001 1.96529 A21 2.17812 0.00000 0.00003 -0.00001 0.00001 2.17813 A22 2.14149 -0.00000 0.00001 -0.00001 -0.00000 2.14149 A23 2.13909 0.00000 -0.00002 -0.00001 -0.00003 2.13906 A24 2.00259 0.00000 0.00001 0.00002 0.00003 2.00262 A25 1.94040 0.00000 -0.00002 0.00004 0.00002 1.94042 A26 1.92062 -0.00000 0.00000 -0.00001 -0.00001 1.92061 A27 1.86930 -0.00000 0.00000 -0.00002 -0.00002 1.86928 A28 1.90366 0.00000 0.00002 0.00002 0.00004 1.90370 A29 1.93772 -0.00000 -0.00001 -0.00003 -0.00003 1.93769 A30 1.89143 0.00000 -0.00000 0.00000 0.00000 1.89143 A31 1.94921 0.00000 -0.00001 0.00001 0.00000 1.94921 A32 1.93843 0.00000 0.00001 0.00000 0.00001 1.93844 A33 1.92874 -0.00000 0.00000 -0.00001 -0.00000 1.92873 A34 1.87520 -0.00000 -0.00000 -0.00000 -0.00000 1.87519 A35 1.88659 0.00000 -0.00001 0.00000 -0.00000 1.88658 A36 1.88319 0.00000 -0.00000 0.00000 -0.00000 1.88318 A37 1.94275 0.00000 -0.00000 0.00000 0.00000 1.94275 A38 1.90924 0.00000 -0.00000 0.00001 0.00001 1.90925 A39 1.96911 -0.00000 0.00000 -0.00001 -0.00001 1.96910 A40 1.88158 -0.00000 0.00001 -0.00001 -0.00000 1.88157 A41 1.88910 0.00000 -0.00000 0.00000 0.00000 1.88911 A42 1.86865 -0.00000 -0.00001 0.00001 -0.00000 1.86865 A43 2.23083 0.00001 -0.00009 0.00001 -0.00008 2.23075 A44 2.04895 0.00000 0.00004 0.00001 0.00005 2.04900 A45 2.00192 -0.00001 0.00005 -0.00002 0.00003 2.00195 A46 2.10953 0.00000 0.00004 -0.00001 0.00004 2.10957 A47 2.12044 0.00000 -0.00004 0.00001 -0.00003 2.12041 A48 2.05272 -0.00000 0.00000 -0.00000 -0.00000 2.05272 A49 2.02926 -0.00000 -0.00001 -0.00002 -0.00003 2.02923 A50 2.13697 -0.00000 0.00001 -0.00001 -0.00001 2.13696 A51 2.11695 0.00001 0.00000 0.00004 0.00004 2.11699 A52 1.92878 -0.00000 -0.00001 -0.00004 -0.00004 1.92873 A53 1.92803 -0.00000 0.00002 -0.00000 0.00002 1.92805 A54 1.91718 0.00000 0.00001 0.00002 0.00003 1.91720 A55 1.86495 0.00000 -0.00001 0.00002 0.00002 1.86496 A56 1.91248 -0.00000 -0.00003 -0.00001 -0.00004 1.91244 A57 1.91173 0.00000 0.00001 0.00001 0.00002 1.91175 A58 1.91176 -0.00000 -0.00003 0.00001 -0.00002 1.91174 A59 1.97642 -0.00000 0.00003 -0.00003 -0.00001 1.97641 A60 1.94294 0.00000 0.00001 0.00001 0.00002 1.94296 A61 1.89226 0.00000 -0.00002 0.00001 -0.00001 1.89225 A62 1.85240 0.00000 -0.00002 0.00002 0.00001 1.85241 A63 1.88325 -0.00000 0.00003 -0.00002 0.00000 1.88325 D1 -1.07446 0.00000 0.00004 -0.00000 0.00004 -1.07442 D2 1.03167 -0.00000 0.00009 -0.00005 0.00004 1.03171 D3 3.08631 -0.00000 0.00006 -0.00003 0.00003 3.08634 D4 1.03481 0.00000 0.00005 -0.00003 0.00003 1.03484 D5 3.14094 -0.00000 0.00010 -0.00007 0.00003 3.14097 D6 -1.08761 -0.00000 0.00007 -0.00005 0.00003 -1.08758 D7 3.07120 0.00000 0.00004 -0.00001 0.00003 3.07123 D8 -1.10586 -0.00000 0.00009 -0.00006 0.00003 -1.10583 D9 0.94878 0.00000 0.00006 -0.00004 0.00003 0.94881 D10 0.74116 0.00000 0.00005 -0.00012 -0.00007 0.74109 D11 -1.36987 -0.00000 0.00003 -0.00016 -0.00013 -1.37000 D12 2.86084 -0.00000 0.00003 -0.00014 -0.00011 2.86073 D13 -1.36397 0.00000 0.00003 -0.00009 -0.00006 -1.36403 D14 2.80818 -0.00000 0.00002 -0.00013 -0.00011 2.80807 D15 0.75571 -0.00000 0.00002 -0.00012 -0.00010 0.75561 D16 2.90077 0.00000 0.00002 -0.00008 -0.00006 2.90071 D17 0.78973 0.00000 0.00001 -0.00012 -0.00012 0.78962 D18 -1.26274 -0.00000 0.00001 -0.00011 -0.00010 -1.26284 D19 0.81073 0.00000 -0.00017 0.00013 -0.00004 0.81069 D20 2.94620 0.00000 -0.00023 0.00015 -0.00008 2.94611 D21 -1.32035 0.00000 -0.00024 0.00016 -0.00009 -1.32043 D22 -1.30048 0.00000 -0.00021 0.00016 -0.00005 -1.30053 D23 0.83499 0.00000 -0.00026 0.00017 -0.00009 0.83490 D24 2.85163 0.00000 -0.00028 0.00018 -0.00009 2.85154 D25 2.93731 0.00000 -0.00019 0.00015 -0.00004 2.93728 D26 -1.21040 0.00000 -0.00025 0.00017 -0.00008 -1.21048 D27 0.80624 0.00000 -0.00026 0.00018 -0.00008 0.80616 D28 -0.26439 0.00000 0.00023 -0.00012 0.00012 -0.26427 D29 2.91398 0.00000 0.00025 -0.00011 0.00014 2.91412 D30 -2.42031 -0.00000 0.00029 -0.00013 0.00016 -2.42016 D31 0.75806 -0.00000 0.00030 -0.00012 0.00018 0.75824 D32 1.87936 -0.00000 0.00031 -0.00016 0.00015 1.87951 D33 -1.22546 -0.00000 0.00032 -0.00015 0.00018 -1.22528 D34 -0.07152 -0.00000 -0.00015 -0.00003 -0.00018 -0.07170 D35 3.07569 -0.00000 -0.00016 0.00007 -0.00010 3.07560 D36 3.02872 -0.00000 -0.00016 -0.00004 -0.00020 3.02852 D37 -0.10725 -0.00000 -0.00018 0.00006 -0.00013 -0.10737 D38 0.70548 0.00000 0.00011 -0.00009 0.00002 0.70550 D39 2.81990 -0.00000 0.00008 -0.00009 -0.00001 2.81989 D40 -1.33773 -0.00000 0.00014 -0.00014 0.00001 -1.33772 D41 -2.39836 0.00000 0.00012 -0.00008 0.00004 -2.39832 D42 -0.28395 -0.00000 0.00010 -0.00008 0.00002 -0.28393 D43 1.84161 -0.00000 0.00016 -0.00013 0.00003 1.84164 D44 -0.16585 0.00000 0.00000 0.00014 0.00014 -0.16571 D45 1.95512 0.00000 0.00001 0.00016 0.00017 1.95529 D46 -2.24504 0.00000 0.00001 0.00016 0.00017 -2.24486 D47 2.97052 -0.00000 0.00002 0.00005 0.00007 2.97059 D48 -1.19169 -0.00000 0.00002 0.00007 0.00010 -1.19160 D49 0.89134 0.00000 0.00003 0.00007 0.00010 0.89144 D50 -0.75341 -0.00000 0.00012 -0.00021 -0.00010 -0.75351 D51 2.45013 -0.00000 0.00018 -0.00025 -0.00007 2.45006 D52 2.39339 -0.00000 0.00010 -0.00012 -0.00002 2.39337 D53 -0.68625 -0.00000 0.00016 -0.00016 -0.00000 -0.68625 D54 1.02598 0.00000 -0.00002 0.00008 0.00006 1.02604 D55 3.11894 0.00000 -0.00002 0.00008 0.00006 3.11900 D56 -1.07482 0.00000 -0.00002 0.00008 0.00006 -1.07476 D57 -1.10695 -0.00000 -0.00002 0.00003 0.00001 -1.10694 D58 0.98601 -0.00000 -0.00001 0.00003 0.00001 0.98602 D59 3.07543 -0.00000 -0.00001 0.00002 0.00001 3.07544 D60 3.06469 0.00000 -0.00002 0.00005 0.00003 3.06471 D61 -1.12554 0.00000 -0.00002 0.00005 0.00003 -1.12551 D62 0.96388 0.00000 -0.00001 0.00005 0.00003 0.96392 D63 -1.20829 -0.00000 -0.00010 0.00011 0.00001 -1.20827 D64 0.86922 -0.00000 -0.00009 0.00011 0.00002 0.86924 D65 2.94713 -0.00000 -0.00010 0.00012 0.00002 2.94715 D66 0.91308 0.00000 -0.00012 0.00013 0.00001 0.91309 D67 2.99058 0.00000 -0.00011 0.00013 0.00002 2.99060 D68 -1.21469 0.00000 -0.00012 0.00014 0.00002 -1.21468 D69 3.00341 0.00000 -0.00010 0.00014 0.00004 3.00345 D70 -1.20227 0.00000 -0.00009 0.00014 0.00005 -1.20222 D71 0.87564 0.00000 -0.00010 0.00015 0.00005 0.87569 D72 -3.11722 -0.00000 -0.00002 -0.00009 -0.00011 -3.11733 D73 -0.01003 -0.00000 0.00005 -0.00002 0.00003 -0.01000 D74 -0.03617 -0.00000 -0.00008 -0.00005 -0.00013 -0.03630 D75 3.07102 -0.00000 -0.00002 0.00002 0.00001 3.07102 D76 3.10274 0.00001 0.00043 0.00034 0.00077 3.10351 D77 -0.03458 0.00001 0.00044 0.00035 0.00079 -0.03378 D78 -0.00575 0.00001 0.00037 0.00028 0.00064 -0.00511 D79 3.14012 0.00001 0.00038 0.00028 0.00066 3.14078 D80 -1.02195 -0.00000 -0.00025 -0.00021 -0.00047 -1.02241 D81 1.03819 -0.00000 -0.00025 -0.00021 -0.00046 1.03773 D82 -3.13418 0.00000 -0.00022 -0.00018 -0.00040 -3.13458 D83 2.11542 -0.00000 -0.00026 -0.00022 -0.00048 2.11494 D84 -2.10763 -0.00000 -0.00026 -0.00021 -0.00048 -2.10811 D85 0.00319 0.00000 -0.00023 -0.00019 -0.00042 0.00276 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001559 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-1.645042D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5265 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5468 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,34) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5272 -DE/DX = 0.0 ! ! R6 R(2,31) 1.0977 -DE/DX = 0.0 ! ! R7 R(2,32) 1.0967 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5149 -DE/DX = 0.0 ! ! R9 R(3,29) 1.0999 -DE/DX = 0.0 ! ! R10 R(3,30) 1.1027 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3583 -DE/DX = 0.0 ! ! R12 R(4,25) 1.511 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5489 -DE/DX = 0.0 ! ! R14 R(5,15) 1.4708 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5476 -DE/DX = 0.0 ! ! R16 R(6,11) 1.5479 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0955 -DE/DX = 0.0 ! ! R18 R(7,9) 1.0956 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0972 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0963 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0967 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0943 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3487 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0891 -DE/DX = 0.0 ! ! R25 R(16,17) 1.4864 -DE/DX = 0.0 ! ! R26 R(16,23) 1.0873 -DE/DX = 0.0 ! ! R27 R(17,18) 1.5204 -DE/DX = 0.0 ! ! R28 R(17,22) 1.2239 -DE/DX = 0.0 ! ! R29 R(18,19) 1.0977 -DE/DX = 0.0 ! ! R30 R(18,20) 1.0978 -DE/DX = 0.0 ! ! R31 R(18,21) 1.0916 -DE/DX = 0.0 ! ! R32 R(25,26) 1.0984 -DE/DX = 0.0 ! ! R33 R(25,27) 1.0913 -DE/DX = 0.0 ! ! R34 R(25,28) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.9401 -DE/DX = 0.0 ! ! A2 A(2,1,33) 108.5002 -DE/DX = 0.0 ! ! A3 A(2,1,34) 111.0353 -DE/DX = 0.0 ! ! A4 A(6,1,33) 108.9162 -DE/DX = 0.0 ! ! A5 A(6,1,34) 108.7578 -DE/DX = 0.0 ! ! A6 A(33,1,34) 106.4681 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.1509 -DE/DX = 0.0 ! ! A8 A(1,2,31) 110.2607 -DE/DX = 0.0 ! ! A9 A(1,2,32) 110.7049 -DE/DX = 0.0 ! ! A10 A(3,2,31) 109.784 -DE/DX = 0.0 ! ! A11 A(3,2,32) 110.3104 -DE/DX = 0.0 ! ! A12 A(31,2,32) 106.6056 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7703 -DE/DX = 0.0 ! ! A14 A(2,3,29) 110.5991 -DE/DX = 0.0 ! ! A15 A(2,3,30) 109.9565 -DE/DX = 0.0 ! ! A16 A(4,3,29) 108.4586 -DE/DX = 0.0 ! ! A17 A(4,3,30) 108.6366 -DE/DX = 0.0 ! ! A18 A(29,3,30) 105.0305 -DE/DX = 0.0 ! ! A19 A(3,4,5) 122.5629 -DE/DX = 0.0 ! ! A20 A(3,4,25) 112.6033 -DE/DX = 0.0 ! ! A21 A(5,4,25) 124.7972 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.6985 -DE/DX = 0.0 ! ! A23 A(4,5,15) 122.5606 -DE/DX = 0.0 ! ! A24 A(6,5,15) 114.7402 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.1767 -DE/DX = 0.0 ! ! A26 A(1,6,7) 110.0434 -DE/DX = 0.0 ! ! A27 A(1,6,11) 107.103 -DE/DX = 0.0 ! ! A28 A(5,6,7) 109.0716 -DE/DX = 0.0 ! ! A29 A(5,6,11) 111.0233 -DE/DX = 0.0 ! ! A30 A(7,6,11) 108.371 -DE/DX = 0.0 ! ! A31 A(6,7,8) 111.6814 -DE/DX = 0.0 ! ! A32 A(6,7,9) 111.0637 -DE/DX = 0.0 ! ! A33 A(6,7,10) 110.5084 -DE/DX = 0.0 ! ! A34 A(8,7,9) 107.4409 -DE/DX = 0.0 ! ! A35 A(8,7,10) 108.0934 -DE/DX = 0.0 ! ! A36 A(9,7,10) 107.8986 -DE/DX = 0.0 ! ! A37 A(6,11,12) 111.3114 -DE/DX = 0.0 ! ! A38 A(6,11,13) 109.3912 -DE/DX = 0.0 ! ! A39 A(6,11,14) 112.8214 -DE/DX = 0.0 ! ! A40 A(12,11,13) 107.8063 -DE/DX = 0.0 ! ! A41 A(12,11,14) 108.2377 -DE/DX = 0.0 ! ! A42 A(13,11,14) 107.0658 -DE/DX = 0.0 ! ! A43 A(5,15,16) 127.8172 -DE/DX = 0.0 ! ! A44 A(5,15,24) 117.3964 -DE/DX = 0.0 ! ! A45 A(16,15,24) 114.7015 -DE/DX = 0.0 ! ! A46 A(15,16,17) 120.8673 -DE/DX = 0.0 ! ! A47 A(15,16,23) 121.4925 -DE/DX = 0.0 ! ! A48 A(17,16,23) 117.6122 -DE/DX = 0.0 ! ! A49 A(16,17,18) 116.268 -DE/DX = 0.0 ! ! A50 A(16,17,22) 122.4393 -DE/DX = 0.0 ! ! A51 A(18,17,22) 121.2922 -DE/DX = 0.0 ! ! A52 A(17,18,19) 110.5109 -DE/DX = 0.0 ! ! A53 A(17,18,20) 110.4678 -DE/DX = 0.0 ! ! A54 A(17,18,21) 109.8462 -DE/DX = 0.0 ! ! A55 A(19,18,20) 106.8536 -DE/DX = 0.0 ! ! A56 A(19,18,21) 109.577 -DE/DX = 0.0 ! ! A57 A(20,18,21) 109.5342 -DE/DX = 0.0 ! ! A58 A(4,25,26) 109.5357 -DE/DX = 0.0 ! ! A59 A(4,25,27) 113.2404 -DE/DX = 0.0 ! ! A60 A(4,25,28) 111.3222 -DE/DX = 0.0 ! ! A61 A(26,25,27) 108.4187 -DE/DX = 0.0 ! ! A62 A(26,25,28) 106.1349 -DE/DX = 0.0 ! ! A63 A(27,25,28) 107.9022 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -61.5618 -DE/DX = 0.0 ! ! D2 D(6,1,2,31) 59.1104 -DE/DX = 0.0 ! ! D3 D(6,1,2,32) 176.8325 -DE/DX = 0.0 ! ! D4 D(33,1,2,3) 59.2903 -DE/DX = 0.0 ! ! D5 D(33,1,2,31) 179.9625 -DE/DX = 0.0 ! ! D6 D(33,1,2,32) -62.3154 -DE/DX = 0.0 ! ! D7 D(34,1,2,3) 175.9666 -DE/DX = 0.0 ! ! D8 D(34,1,2,31) -63.3612 -DE/DX = 0.0 ! ! D9 D(34,1,2,32) 54.3609 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 42.4656 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -78.4878 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) 163.9141 -DE/DX = 0.0 ! ! D13 D(33,1,6,5) -78.1496 -DE/DX = 0.0 ! ! D14 D(33,1,6,7) 160.8971 -DE/DX = 0.0 ! ! D15 D(33,1,6,11) 43.299 -DE/DX = 0.0 ! ! D16 D(34,1,6,5) 166.2016 -DE/DX = 0.0 ! ! D17 D(34,1,6,7) 45.2483 -DE/DX = 0.0 ! ! D18 D(34,1,6,11) -72.3498 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 46.4512 -DE/DX = 0.0 ! ! D20 D(1,2,3,29) 168.8046 -DE/DX = 0.0 ! ! D21 D(1,2,3,30) -75.6502 -DE/DX = 0.0 ! ! D22 D(31,2,3,4) -74.5122 -DE/DX = 0.0 ! ! D23 D(31,2,3,29) 47.8412 -DE/DX = 0.0 ! ! D24 D(31,2,3,30) 163.3864 -DE/DX = 0.0 ! ! D25 D(32,2,3,4) 168.2956 -DE/DX = 0.0 ! ! D26 D(32,2,3,29) -69.3511 -DE/DX = 0.0 ! ! D27 D(32,2,3,30) 46.1942 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -15.1485 -DE/DX = 0.0 ! ! D29 D(2,3,4,25) 166.9587 -DE/DX = 0.0 ! ! D30 D(29,3,4,5) -138.6737 -DE/DX = 0.0 ! ! D31 D(29,3,4,25) 43.4335 -DE/DX = 0.0 ! ! D32 D(30,3,4,5) 107.6794 -DE/DX = 0.0 ! ! D33 D(30,3,4,25) -70.2135 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -4.0979 -DE/DX = 0.0 ! ! D35 D(3,4,5,15) 176.2243 -DE/DX = 0.0 ! ! D36 D(25,4,5,6) 173.533 -DE/DX = 0.0 ! ! D37 D(25,4,5,15) -6.1448 -DE/DX = 0.0 ! ! D38 D(3,4,25,26) 40.4212 -DE/DX = 0.0 ! ! D39 D(3,4,25,27) 161.5683 -DE/DX = 0.0 ! ! D40 D(3,4,25,28) -76.6462 -DE/DX = 0.0 ! ! D41 D(5,4,25,26) -137.4161 -DE/DX = 0.0 ! ! D42 D(5,4,25,27) -16.269 -DE/DX = 0.0 ! ! D43 D(5,4,25,28) 105.5165 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -9.5025 -DE/DX = 0.0 ! ! D45 D(4,5,6,7) 112.0201 -DE/DX = 0.0 ! ! D46 D(4,5,6,11) -128.6311 -DE/DX = 0.0 ! ! D47 D(15,5,6,1) 170.1984 -DE/DX = 0.0 ! ! D48 D(15,5,6,7) -68.279 -DE/DX = 0.0 ! ! D49 D(15,5,6,11) 51.0698 -DE/DX = 0.0 ! ! D50 D(4,5,15,16) -43.1674 -DE/DX = 0.0 ! ! D51 D(4,5,15,24) 140.3824 -DE/DX = 0.0 ! ! D52 D(6,5,15,16) 137.1312 -DE/DX = 0.0 ! ! D53 D(6,5,15,24) -39.319 -DE/DX = 0.0 ! ! D54 D(1,6,7,8) 58.7845 -DE/DX = 0.0 ! ! D55 D(1,6,7,9) 178.7023 -DE/DX = 0.0 ! ! D56 D(1,6,7,10) -61.5826 -DE/DX = 0.0 ! ! D57 D(5,6,7,8) -63.4237 -DE/DX = 0.0 ! ! D58 D(5,6,7,9) 56.494 -DE/DX = 0.0 ! ! D59 D(5,6,7,10) 176.2091 -DE/DX = 0.0 ! ! D60 D(11,6,7,8) 175.5936 -DE/DX = 0.0 ! ! D61 D(11,6,7,9) -64.4886 -DE/DX = 0.0 ! ! D62 D(11,6,7,10) 55.2265 -DE/DX = 0.0 ! ! D63 D(1,6,11,12) -69.2297 -DE/DX = 0.0 ! ! D64 D(1,6,11,13) 49.8024 -DE/DX = 0.0 ! ! D65 D(1,6,11,14) 168.858 -DE/DX = 0.0 ! ! D66 D(5,6,11,12) 52.3155 -DE/DX = 0.0 ! ! D67 D(5,6,11,13) 171.3476 -DE/DX = 0.0 ! ! D68 D(5,6,11,14) -69.5969 -DE/DX = 0.0 ! ! D69 D(7,6,11,12) 172.083 -DE/DX = 0.0 ! ! D70 D(7,6,11,13) -68.885 -DE/DX = 0.0 ! ! D71 D(7,6,11,14) 50.1706 -DE/DX = 0.0 ! ! D72 D(5,15,16,17) -178.6037 -DE/DX = 0.0 ! ! D73 D(5,15,16,23) -0.5747 -DE/DX = 0.0 ! ! D74 D(24,15,16,17) -2.0726 -DE/DX = 0.0 ! ! D75 D(24,15,16,23) 175.9563 -DE/DX = 0.0 ! ! D76 D(15,16,17,18) 177.7738 -DE/DX = 0.0 ! ! D77 D(15,16,17,22) -1.981 -DE/DX = 0.0 ! ! D78 D(23,16,17,18) -0.3294 -DE/DX = 0.0 ! ! D79 D(23,16,17,22) 179.9157 -DE/DX = 0.0 ! ! D80 D(16,17,18,19) -58.5533 -DE/DX = 0.0 ! ! D81 D(16,17,18,20) 59.4838 -DE/DX = 0.0 ! ! D82 D(16,17,18,21) -179.5753 -DE/DX = 0.0 ! ! D83 D(22,17,18,19) 121.2046 -DE/DX = 0.0 ! ! D84 D(22,17,18,20) -120.7583 -DE/DX = 0.0 ! ! D85 D(22,17,18,21) 0.1825 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109562 0.061324 0.051603 2 6 0 -0.014801 -0.001889 1.573799 3 6 0 1.453642 -0.104432 1.980527 4 6 0 2.356474 0.876557 1.261072 5 6 0 1.967155 1.545015 0.144585 6 6 0 0.603018 1.297321 -0.546010 7 6 0 -0.284403 2.553975 -0.377938 8 1 0 -0.514415 2.749123 0.675261 9 1 0 0.214745 3.444560 -0.775528 10 1 0 -1.232309 2.429998 -0.916443 11 6 0 0.787313 1.029072 -2.059345 12 1 0 1.520853 0.233897 -2.236596 13 1 0 -0.167877 0.706477 -2.490929 14 1 0 1.105616 1.918104 -2.612302 15 6 0 2.812411 2.556818 -0.507382 16 6 0 3.536734 3.531736 0.079092 17 6 0 4.318107 4.497274 -0.737275 18 6 0 5.054202 5.584963 0.028617 19 1 0 4.349740 6.180076 0.624004 20 1 0 5.770251 5.141276 0.732544 21 1 0 5.584066 6.235821 -0.669325 22 8 0 4.369988 4.433447 -1.958430 23 1 0 3.546470 3.660855 1.158681 24 1 0 2.827845 2.570762 -1.596251 25 6 0 3.725308 0.976987 1.892895 26 1 0 4.066397 -0.023588 2.191382 27 1 0 4.474551 1.413215 1.230118 28 1 0 3.697641 1.577605 2.813434 29 1 0 1.566688 0.048267 3.063909 30 1 0 1.824963 -1.126074 1.795455 31 1 0 -0.462128 0.895647 2.020090 32 1 0 -0.578127 -0.859051 1.962116 33 1 0 0.346323 -0.848861 -0.364505 34 1 0 -1.156514 0.063699 -0.278230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526452 0.000000 3 C 2.488339 1.527177 0.000000 4 C 2.865092 2.548021 1.514945 0.000000 5 C 2.553965 2.892009 2.520923 1.358289 0.000000 6 C 1.546803 2.561881 3.011953 2.552880 1.548916 7 C 2.535425 3.227135 3.956044 3.531900 2.522011 8 H 2.788748 2.936844 3.704017 3.477309 2.808857 9 H 3.497943 4.177324 4.661121 3.915276 2.743323 10 H 2.794332 3.687506 4.693624 4.475948 3.485046 11 C 2.489382 3.860829 4.248457 3.675690 2.552553 12 H 2.814940 4.114965 4.231207 3.653075 2.754675 13 H 2.623755 4.128828 4.825020 4.525350 3.493915 14 H 3.467085 4.739742 5.030493 4.201488 2.912365 15 C 3.883024 4.344125 3.888213 2.481650 1.470804 16 C 5.033884 5.228198 4.601787 3.136888 2.532771 17 C 6.316980 6.660152 6.063605 4.577225 3.875627 18 C 7.561453 7.700344 7.010221 5.564690 5.085714 19 H 7.592901 7.626797 7.051424 5.701428 5.233579 20 H 7.800115 7.786314 6.907100 5.488265 5.267099 21 H 8.429802 8.676863 8.017539 6.547175 5.978977 22 O 6.574349 7.167652 6.679282 5.202971 4.305731 23 H 5.248696 5.125492 4.385515 3.029668 2.828322 24 H 4.200126 4.974775 4.673162 3.355119 2.196237 25 C 4.351439 3.879231 2.517461 1.510957 2.543687 26 H 4.693027 4.127718 2.622496 2.144662 3.325164 27 H 4.922459 4.719632 3.462984 2.185226 2.735469 28 H 4.941823 4.220631 2.925494 2.167954 3.180944 29 H 3.447314 2.173489 1.099915 2.135426 3.305009 30 H 2.862398 2.167407 1.102671 2.139765 3.143295 31 H 2.166874 1.097656 2.161457 2.919073 3.136976 32 H 2.171797 1.096746 2.167458 3.480758 3.944796 33 H 1.099734 2.145878 2.698056 3.108098 2.935457 34 H 1.097681 2.176654 3.455889 3.920622 3.482869 6 7 8 9 10 6 C 0.000000 7 C 1.547559 0.000000 8 H 2.201791 1.095544 0.000000 9 H 2.194099 1.095613 1.766378 0.000000 10 H 2.188288 1.097216 1.775030 1.772895 0.000000 11 C 1.547936 2.510185 3.482978 2.794746 2.710663 12 H 2.198038 3.477975 4.352882 3.761515 3.761059 13 H 2.173957 2.809191 3.783814 3.253629 2.565648 14 H 2.215297 2.707188 3.758080 2.549012 2.933236 15 C 2.543470 3.099519 3.536013 2.758234 4.067330 16 C 3.740327 3.970639 4.168897 3.431266 4.994866 17 C 4.906951 5.008855 5.329592 4.236420 5.925610 18 C 6.207020 6.152469 6.282486 5.352412 7.096983 19 H 6.264835 5.968901 5.952652 5.151692 6.898937 20 H 6.565896 6.677285 6.724783 6.001398 7.688045 21 H 7.015328 6.933962 7.152374 6.052440 7.810783 22 O 5.101008 5.262483 5.799195 4.432066 6.040305 23 H 4.142001 4.273403 4.189956 3.858542 5.353305 24 H 2.770291 3.342252 4.045031 2.874961 4.119078 25 C 3.974866 4.870457 4.753771 5.053063 5.880611 26 H 4.607940 5.672274 5.565104 5.972088 6.614752 27 H 4.261083 5.151196 5.194449 5.127858 6.181410 28 H 4.576146 5.195655 4.866791 5.338234 6.240430 29 H 3.939583 4.642351 4.163082 5.301305 5.417585 30 H 3.584473 4.766111 4.663118 5.485749 5.417282 31 H 2.807267 2.920990 2.290562 3.843253 3.401564 32 H 3.512227 4.148599 3.831315 5.161822 4.419490 33 H 2.169087 3.460822 3.842847 4.315057 3.680711 34 H 2.165521 2.640453 2.921119 3.682102 2.452026 11 12 13 14 15 11 C 0.000000 12 H 1.096267 0.000000 13 H 1.096687 1.771956 0.000000 14 H 1.094284 1.774860 1.761976 0.000000 15 C 2.973821 3.170845 4.029930 2.784204 0.000000 16 C 4.289004 4.505766 5.320831 3.969602 1.348726 17 C 5.122772 5.314976 6.129396 4.526360 2.466848 18 C 6.581950 6.800709 7.577457 6.000969 3.805599 19 H 6.813523 7.179323 7.750611 6.257989 4.095292 20 H 7.038078 7.138315 8.082054 6.582982 4.118939 21 H 7.214654 7.415465 8.183932 6.517235 4.609053 22 O 4.943229 5.082437 5.896278 4.172604 2.837838 23 H 4.989481 5.232118 5.987018 4.818222 2.129204 24 H 2.599045 2.753036 3.640104 2.103424 1.089068 25 C 4.924908 4.739672 5.869240 5.295780 3.015059 26 H 5.470755 5.114008 6.355007 5.967560 3.938821 27 H 4.956194 4.704596 5.991478 5.135059 2.662601 28 H 5.702181 5.660985 6.620979 6.022720 3.573558 29 H 5.274195 5.303952 5.856465 5.994018 4.538587 30 H 4.536612 4.266080 5.069787 5.404887 4.454414 31 H 4.268571 4.742310 4.524562 4.996229 4.457602 32 H 4.647750 4.819692 4.738015 5.610070 5.409466 33 H 2.567798 2.461018 2.684243 3.644889 4.207214 34 H 2.807629 3.321514 2.507309 3.742185 4.692602 16 17 18 19 20 16 C 0.000000 17 C 1.486359 0.000000 18 C 2.553624 1.520360 0.000000 19 H 2.823405 2.164695 1.097685 0.000000 20 H 2.829526 2.164216 1.097770 1.763162 0.000000 21 H 3.473295 2.151701 1.091557 1.788678 1.788276 22 O 2.378843 1.223922 2.396350 3.117706 3.114980 23 H 1.087327 2.211260 2.693045 2.697703 2.705262 24 H 2.057370 2.582667 4.084393 4.502538 4.548471 25 C 3.138819 4.434143 5.145380 5.391859 4.782208 26 H 4.169250 5.392456 6.091729 6.404874 5.630910 27 H 2.586985 3.661492 4.379849 4.806861 3.978046 28 H 3.364691 4.638640 5.065016 5.138247 4.617962 29 H 4.992471 6.466295 7.213234 7.162234 7.003138 30 H 5.250833 6.652257 7.654261 7.818352 7.481627 31 H 5.167914 6.589797 7.509031 7.282055 7.650209 32 H 6.305305 7.742741 8.774216 8.696190 8.821433 33 H 5.437383 6.670471 7.982027 8.149261 8.155014 34 H 5.846498 7.059659 8.315738 8.279066 8.647747 21 22 23 24 25 21 H 0.000000 22 O 2.526723 0.000000 23 H 3.758172 3.315338 0.000000 24 H 4.678526 2.445194 3.048668 0.000000 25 C 6.138020 5.214924 2.788225 3.939505 0.000000 26 H 7.047494 6.097399 3.861595 4.755085 1.098448 27 H 5.300607 4.393128 2.432760 3.469859 1.091300 28 H 6.114507 5.601659 2.664768 4.603068 1.099500 29 H 8.268143 7.232717 4.538746 5.447072 2.625535 30 H 8.625746 7.174753 5.126768 5.116252 2.836136 31 H 8.503346 7.189854 4.945428 5.167965 4.190156 32 H 9.758807 8.238026 6.171495 6.002186 4.679250 33 H 8.815872 6.828855 5.735728 4.401020 4.455010 34 H 9.147867 7.242928 6.092808 4.888523 5.420338 26 27 28 29 30 26 H 0.000000 27 H 1.776239 0.000000 28 H 1.756914 1.771300 0.000000 29 H 2.648586 3.698857 2.634876 0.000000 30 H 2.529083 3.713208 3.442830 1.747787 0.000000 31 H 4.624054 5.026205 4.289305 2.433866 3.060817 32 H 4.724634 5.588253 4.994420 2.576317 2.423617 33 H 4.588309 4.970118 5.217122 3.748086 2.632232 34 H 5.778011 5.983745 5.950893 4.311145 3.821641 31 32 33 34 31 H 0.000000 32 H 1.759483 0.000000 33 H 3.063200 2.503573 0.000000 34 H 2.540982 2.491014 1.760321 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 2.948030 -0.665607 -0.104087 2 6 0 3.231630 0.652940 0.610799 3 6 0 2.395336 1.759396 -0.028447 4 6 0 0.945877 1.378609 -0.250101 5 6 0 0.511012 0.093017 -0.194457 6 6 0 1.469678 -1.106553 0.008349 7 6 0 1.207575 -1.733909 1.398553 8 1 0 1.433168 -1.031619 2.208562 9 1 0 0.158563 -2.031676 1.504743 10 1 0 1.827837 -2.627862 1.539997 11 6 0 1.235454 -2.192946 -1.069145 12 1 0 1.271244 -1.767084 -2.078681 13 1 0 2.023151 -2.952633 -0.997507 14 1 0 0.278598 -2.710188 -0.949371 15 6 0 -0.908132 -0.269110 -0.329209 16 6 0 -1.973371 0.337331 0.233425 17 6 0 -3.349210 -0.181115 0.015377 18 6 0 -4.466938 0.550877 0.740886 19 1 0 -4.296932 0.534604 1.825204 20 1 0 -4.494233 1.605912 0.438801 21 1 0 -5.425842 0.081316 0.513922 22 8 0 -3.581489 -1.145220 -0.701933 23 1 0 -1.857213 1.199657 0.885484 24 1 0 -1.144864 -1.162206 -0.905756 25 6 0 0.077108 2.569080 -0.583284 26 1 0 0.618147 3.239343 -1.264909 27 1 0 -0.870056 2.293736 -1.050190 28 1 0 -0.148492 3.163010 0.314073 29 1 0 2.425821 2.671379 0.585696 30 1 0 2.834870 2.051750 -0.996548 31 1 0 2.983530 0.568437 1.676704 32 1 0 4.298297 0.902095 0.556061 33 1 0 3.205355 -0.548707 -1.166881 34 1 0 3.586673 -1.469567 0.284099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1063379 0.4029245 0.3315807 ********************************************************************** 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 -- -19.12258 -10.26497 -10.20238 -10.20093 -10.19990 Alpha occ. eigenvalues -- -10.19185 -10.18848 -10.18621 -10.18279 -10.18234 Alpha occ. eigenvalues -- -10.18210 -10.17936 -10.17364 -10.17256 -1.02101 Alpha occ. eigenvalues -- -0.85406 -0.79444 -0.78922 -0.75461 -0.72986 Alpha occ. eigenvalues -- -0.68832 -0.68295 -0.67583 -0.62193 -0.58487 Alpha occ. eigenvalues -- -0.56460 -0.51876 -0.50127 -0.47806 -0.45813 Alpha occ. eigenvalues -- -0.45460 -0.44474 -0.43284 -0.42855 -0.42477 Alpha occ. eigenvalues -- -0.42216 -0.40368 -0.40116 -0.39701 -0.39339 Alpha occ. eigenvalues -- -0.37961 -0.37137 -0.36725 -0.35366 -0.35290 Alpha occ. eigenvalues -- -0.34788 -0.34486 -0.32083 -0.31203 -0.29933 Alpha occ. eigenvalues -- -0.28003 -0.23872 -0.22242 Alpha virt. eigenvalues -- -0.05501 0.02876 0.07579 0.08338 0.09732 Alpha virt. eigenvalues -- 0.11143 0.11696 0.12547 0.13462 0.14093 Alpha virt. eigenvalues -- 0.15227 0.15656 0.16028 0.16443 0.16925 Alpha virt. eigenvalues -- 0.17648 0.18376 0.18575 0.19174 0.19848 Alpha virt. eigenvalues -- 0.20524 0.20821 0.21345 0.22620 0.23162 Alpha virt. eigenvalues -- 0.23609 0.25123 0.25731 0.26168 0.27526 Alpha virt. eigenvalues -- 0.28140 0.31184 0.32294 0.34301 0.38764 Alpha virt. eigenvalues -- 0.40571 0.46801 0.48790 0.50087 0.51052 Alpha virt. eigenvalues -- 0.51655 0.53459 0.54070 0.54374 0.54883 Alpha virt. eigenvalues -- 0.56878 0.57990 0.60065 0.60796 0.62083 Alpha virt. eigenvalues -- 0.62587 0.63514 0.63916 0.64210 0.66195 Alpha virt. eigenvalues -- 0.66997 0.68789 0.69909 0.70502 0.71912 Alpha virt. eigenvalues -- 0.73623 0.74303 0.76174 0.76789 0.78128 Alpha virt. eigenvalues -- 0.79425 0.81127 0.81971 0.82663 0.83171 Alpha virt. eigenvalues -- 0.83752 0.85228 0.86381 0.87719 0.88529 Alpha virt. eigenvalues -- 0.88935 0.89729 0.91007 0.91533 0.92270 Alpha virt. eigenvalues -- 0.92772 0.93125 0.93187 0.94452 0.94663 Alpha virt. eigenvalues -- 0.95102 0.95620 0.97201 0.98165 0.99422 Alpha virt. eigenvalues -- 1.00324 1.01549 1.02394 1.04730 1.05220 Alpha virt. eigenvalues -- 1.07770 1.09798 1.11562 1.15965 1.16954 Alpha virt. eigenvalues -- 1.17816 1.24370 1.26356 1.27522 1.31203 Alpha virt. eigenvalues -- 1.37180 1.38095 1.41121 1.43137 1.44157 Alpha virt. eigenvalues -- 1.45389 1.46360 1.53396 1.55211 1.57015 Alpha virt. eigenvalues -- 1.60914 1.64431 1.67785 1.67887 1.70120 Alpha virt. eigenvalues -- 1.70640 1.73872 1.75294 1.79294 1.80444 Alpha virt. eigenvalues -- 1.81329 1.81990 1.83822 1.83976 1.87017 Alpha virt. eigenvalues -- 1.88913 1.90835 1.91866 1.93067 1.93350 Alpha virt. eigenvalues -- 1.95835 1.97913 1.98170 2.00751 2.02293 Alpha virt. eigenvalues -- 2.04214 2.05062 2.06501 2.08776 2.10383 Alpha virt. eigenvalues -- 2.13284 2.14499 2.16561 2.16865 2.21276 Alpha virt. eigenvalues -- 2.22167 2.23465 2.24202 2.26177 2.28195 Alpha virt. eigenvalues -- 2.29297 2.32047 2.32976 2.34540 2.37421 Alpha virt. eigenvalues -- 2.38746 2.39232 2.40490 2.41927 2.44890 Alpha virt. eigenvalues -- 2.47091 2.51779 2.54546 2.58174 2.63624 Alpha virt. eigenvalues -- 2.64991 2.65260 2.69319 2.70630 2.73121 Alpha virt. eigenvalues -- 2.73987 2.79789 2.83762 2.88243 2.96804 Alpha virt. eigenvalues -- 3.04175 3.08278 3.21530 3.97048 4.11690 Alpha virt. eigenvalues -- 4.17650 4.20289 4.22379 4.25162 4.29034 Alpha virt. eigenvalues -- 4.32340 4.34505 4.41251 4.48948 4.54163 Alpha virt. eigenvalues -- 4.63292 4.73235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096032 0.361174 -0.040507 -0.018431 -0.038265 0.372388 2 C 0.361174 5.015785 0.358225 -0.030829 -0.013127 -0.026365 3 C -0.040507 0.358225 5.132421 0.350317 -0.022062 -0.032063 4 C -0.018431 -0.030829 0.350317 4.791605 0.688620 -0.028007 5 C -0.038265 -0.013127 -0.022062 0.688620 4.820948 0.369976 6 C 0.372388 -0.026365 -0.032063 -0.028007 0.369976 4.872520 7 C -0.053626 -0.006716 0.001126 -0.002582 -0.056984 0.367644 8 H -0.006146 0.001802 -0.000109 0.001344 -0.001313 -0.030214 9 H 0.005502 -0.000012 -0.000021 -0.000105 -0.007983 -0.027133 10 H -0.005389 0.000143 -0.000048 0.000017 0.005199 -0.029119 11 C -0.058026 0.005404 0.000181 0.001356 -0.052162 0.371675 12 H -0.004845 -0.000113 0.000049 0.000757 -0.000879 -0.029602 13 H -0.006501 0.000126 -0.000016 0.000014 0.004703 -0.030141 14 H 0.005421 -0.000172 -0.000008 -0.000291 -0.007622 -0.023991 15 C 0.005603 -0.000470 0.008554 -0.049480 0.333813 -0.070516 16 C -0.000077 0.000003 -0.000021 -0.012734 -0.026685 0.003147 17 C 0.000001 0.000000 0.000000 0.000204 0.005175 -0.000084 18 C -0.000000 0.000000 -0.000000 -0.000004 -0.000063 0.000001 19 H 0.000000 -0.000000 0.000000 0.000001 -0.000007 -0.000000 20 H -0.000000 -0.000000 0.000000 -0.000002 -0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000000 22 O -0.000000 0.000000 -0.000000 -0.000001 0.001037 0.000004 23 H -0.000003 0.000003 -0.000127 0.001297 -0.004587 -0.000046 24 H 0.000034 0.000021 -0.000192 0.003395 -0.038280 -0.006683 25 C -0.000088 0.005181 -0.082323 0.353798 -0.035301 0.006978 26 H -0.000057 0.000374 -0.003029 -0.037218 0.000077 -0.000068 27 H -0.000000 -0.000144 0.004586 -0.025265 -0.006060 0.000053 28 H 0.000028 -0.000251 -0.000184 -0.027067 -0.001742 -0.000173 29 H 0.005398 -0.034578 0.369192 -0.041094 0.000921 0.000274 30 H -0.005755 -0.030048 0.351759 -0.029538 -0.003951 0.001035 31 H -0.040741 0.377252 -0.039966 -0.001879 -0.000121 -0.004981 32 H -0.031232 0.365262 -0.030626 0.003754 0.000691 0.003965 33 H 0.368300 -0.043318 -0.004711 0.000418 -0.003007 -0.038181 34 H 0.360598 -0.031949 0.004906 0.000489 0.004398 -0.031065 7 8 9 10 11 12 1 C -0.053626 -0.006146 0.005502 -0.005389 -0.058026 -0.004845 2 C -0.006716 0.001802 -0.000012 0.000143 0.005404 -0.000113 3 C 0.001126 -0.000109 -0.000021 -0.000048 0.000181 0.000049 4 C -0.002582 0.001344 -0.000105 0.000017 0.001356 0.000757 5 C -0.056984 -0.001313 -0.007983 0.005199 -0.052162 -0.000879 6 C 0.367644 -0.030214 -0.027133 -0.029119 0.371675 -0.029602 7 C 5.176318 0.365465 0.366227 0.361510 -0.062023 0.005836 8 H 0.365465 0.574400 -0.029533 -0.029881 0.005827 -0.000194 9 H 0.366227 -0.029533 0.563739 -0.029326 -0.005186 -0.000032 10 H 0.361510 -0.029881 -0.029326 0.583976 -0.004924 -0.000037 11 C -0.062023 0.005827 -0.005186 -0.004924 5.178483 0.365043 12 H 0.005836 -0.000194 -0.000032 -0.000037 0.365043 0.571605 13 H -0.003924 -0.000088 -0.000185 0.003607 0.364229 -0.028882 14 H -0.005104 -0.000019 0.003911 0.000099 0.363858 -0.030882 15 C -0.003862 -0.000645 0.008062 0.000021 -0.006445 -0.000230 16 C -0.000619 0.000123 0.000756 0.000008 0.000594 -0.000013 17 C -0.000030 0.000002 0.000050 0.000000 -0.000015 -0.000002 18 C 0.000000 -0.000000 -0.000002 0.000000 -0.000000 0.000000 19 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 20 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 O 0.000001 0.000000 -0.000013 0.000000 -0.000012 0.000001 23 H -0.000005 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0.004703 -0.007622 0.333813 -0.026685 0.005175 -0.000063 6 C -0.030141 -0.023991 -0.070516 0.003147 -0.000084 0.000001 7 C -0.003924 -0.005104 -0.003862 -0.000619 -0.000030 0.000000 8 H -0.000088 -0.000019 -0.000645 0.000123 0.000002 -0.000000 9 H -0.000185 0.003911 0.008062 0.000756 0.000050 -0.000002 10 H 0.003607 0.000099 0.000021 0.000008 0.000000 0.000000 11 C 0.364229 0.363858 -0.006445 0.000594 -0.000015 -0.000000 12 H -0.028882 -0.030882 -0.000230 -0.000013 -0.000002 0.000000 13 H 0.579961 -0.030062 0.000172 -0.000011 -0.000000 0.000000 14 H -0.030062 0.565121 0.001963 0.000386 -0.000013 -0.000000 15 C 0.000172 0.001963 5.087838 0.554307 -0.003794 0.008634 16 C -0.000011 0.000386 0.554307 5.295552 0.299071 -0.130251 17 C -0.000000 -0.000013 -0.003794 0.299071 4.457063 0.325597 18 C 0.000000 -0.000000 0.008634 -0.130251 0.325597 5.366989 19 H 0.000000 0.000000 -0.000293 0.003983 -0.021873 0.350629 20 H 0.000000 0.000000 -0.000336 0.004124 -0.021733 0.350213 21 H 0.000000 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0.000000 0.000000 0.000000 -0.000000 -0.000127 -0.000192 4 C 0.000001 -0.000002 0.000000 -0.000001 0.001297 0.003395 5 C -0.000007 -0.000000 0.000001 0.001037 -0.004587 -0.038280 6 C -0.000000 0.000000 -0.000000 0.000004 -0.000046 -0.006683 7 C 0.000000 0.000000 -0.000000 0.000001 -0.000005 -0.000479 8 H -0.000000 -0.000000 0.000000 0.000000 0.000016 0.000041 9 H 0.000000 -0.000000 0.000000 -0.000013 0.000012 0.000237 10 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000006 11 C 0.000000 0.000000 0.000000 -0.000012 0.000006 0.004748 12 H -0.000000 -0.000000 -0.000000 0.000001 -0.000000 0.000276 13 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000126 14 H 0.000000 0.000000 0.000000 -0.000029 -0.000002 0.003310 15 C -0.000293 -0.000336 -0.000174 0.000967 -0.053109 0.350958 16 C 0.003983 0.004124 0.005765 -0.100588 0.352336 -0.063539 17 C -0.021873 -0.021733 -0.018955 0.589271 -0.036483 -0.007243 18 C 0.350629 0.350213 0.348027 -0.084307 0.000655 0.001211 19 H 0.549006 -0.028004 -0.021732 0.001426 0.000752 -0.000034 20 H -0.028004 0.550304 -0.021727 0.001410 0.000612 -0.000033 21 H -0.021732 -0.021727 0.525812 0.006633 -0.000047 -0.000014 22 O 0.001426 0.001410 0.006633 8.027087 0.003122 0.020610 23 H 0.000752 0.000612 -0.000047 0.003122 0.599601 0.006048 24 H -0.000034 -0.000033 -0.000014 0.020610 0.006048 0.555430 25 C 0.000000 0.000003 -0.000000 0.000004 0.001247 0.000194 26 H -0.000000 -0.000000 0.000000 -0.000000 0.000113 0.000027 27 H 0.000000 0.000048 0.000000 -0.000029 -0.001488 -0.000064 28 H -0.000001 -0.000001 -0.000000 0.000000 0.001030 -0.000024 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.000001 -0.000000 30 H 0.000000 0.000000 0.000000 -0.000000 0.000003 0.000010 31 H 0.000000 0.000000 0.000000 -0.000000 0.000001 0.000000 32 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000013 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000005 25 26 27 28 29 30 1 C -0.000088 -0.000057 -0.000000 0.000028 0.005398 -0.005755 2 C 0.005181 0.000374 -0.000144 -0.000251 -0.034578 -0.030048 3 C -0.082323 -0.003029 0.004586 -0.000184 0.369192 0.351759 4 C 0.353798 -0.037218 -0.025265 -0.027067 -0.041094 -0.029538 5 C -0.035301 0.000077 -0.006060 -0.001742 0.000921 -0.003951 6 C 0.006978 -0.000068 0.000053 -0.000173 0.000274 0.001035 7 C -0.000170 -0.000003 -0.000006 0.000023 0.000074 -0.000060 8 H -0.000028 0.000001 -0.000000 -0.000004 -0.000026 0.000013 9 H 0.000001 -0.000000 -0.000001 0.000000 0.000000 -0.000000 10 H 0.000003 0.000000 0.000000 -0.000000 -0.000002 0.000003 11 C -0.000133 0.000010 0.000004 -0.000003 -0.000007 0.000104 12 H -0.000038 -0.000002 -0.000004 0.000001 0.000002 -0.000022 13 H 0.000003 -0.000000 -0.000000 0.000000 0.000000 -0.000005 14 H 0.000002 -0.000000 -0.000001 -0.000000 -0.000000 0.000000 15 C -0.024539 0.000209 0.006804 0.001184 -0.000087 -0.000314 16 C -0.003288 0.000500 0.008999 -0.001772 -0.000021 0.000013 17 C -0.000111 0.000004 0.000177 -0.000037 -0.000000 0.000000 18 C -0.000004 -0.000000 -0.000051 0.000005 0.000000 -0.000000 19 H 0.000000 -0.000000 0.000000 -0.000001 -0.000000 0.000000 20 H 0.000003 -0.000000 0.000048 -0.000001 -0.000000 0.000000 21 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 22 O 0.000004 -0.000000 -0.000029 0.000000 0.000000 -0.000000 23 H 0.001247 0.000113 -0.001488 0.001030 -0.000001 0.000003 24 H 0.000194 0.000027 -0.000064 -0.000024 -0.000000 0.000010 25 C 5.219817 0.365589 0.358772 0.360441 -0.003100 -0.001181 26 H 0.365589 0.579512 -0.024597 -0.036059 -0.000973 0.004813 27 H 0.358772 -0.024597 0.540467 -0.030017 0.000060 -0.000124 28 H 0.360441 -0.036059 -0.030017 0.577024 0.003391 -0.000291 29 H -0.003100 -0.000973 0.000060 0.003391 0.603140 -0.039658 30 H -0.001181 0.004813 -0.000124 -0.000291 -0.039658 0.601395 31 H -0.000020 0.000007 -0.000001 0.000018 -0.005196 0.005498 32 H -0.000160 0.000002 0.000003 -0.000004 -0.001287 -0.005404 33 H -0.000087 -0.000005 -0.000000 0.000002 0.000111 0.003993 34 H 0.000008 -0.000000 -0.000000 0.000000 -0.000159 -0.000106 31 32 33 34 1 C -0.040741 -0.031232 0.368300 0.360598 2 C 0.377252 0.365262 -0.043318 -0.031949 3 C -0.039966 -0.030626 -0.004711 0.004906 4 C -0.001879 0.003754 0.000418 0.000489 5 C -0.000121 0.000691 -0.003007 0.004398 6 C -0.004981 0.003965 -0.038181 -0.031065 7 C 0.001650 -0.000020 0.006133 -0.007673 8 H 0.005162 -0.000110 -0.000032 0.000031 9 H -0.000183 0.000003 -0.000191 0.000062 10 H 0.000152 -0.000013 0.000018 0.004697 11 C 0.000149 -0.000135 -0.006482 -0.004132 12 H -0.000000 -0.000003 0.005193 -0.000124 13 H -0.000008 -0.000010 -0.000234 0.004572 14 H 0.000004 0.000002 0.000152 -0.000183 15 C -0.000154 0.000010 -0.000111 -0.000129 16 C 0.000002 -0.000000 0.000001 0.000001 17 C -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 -0.000000 -0.000000 0.000000 19 H 0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 22 O -0.000000 -0.000000 -0.000000 0.000000 23 H 0.000001 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 -0.000013 -0.000005 25 C -0.000020 -0.000160 -0.000087 0.000008 26 H 0.000007 0.000002 -0.000005 -0.000000 27 H -0.000001 0.000003 -0.000000 -0.000000 28 H 0.000018 -0.000004 0.000002 0.000000 29 H -0.005196 -0.001287 0.000111 -0.000159 30 H 0.005498 -0.005404 0.003993 -0.000106 31 H 0.597827 -0.036879 0.005932 -0.003181 32 H -0.036879 0.606342 -0.003834 -0.003395 33 H 0.005932 -0.003834 0.614867 -0.036393 34 H -0.003181 -0.003395 -0.036393 0.608917 Mulliken charges: 1 1 C -0.270790 2 C -0.272665 3 C -0.325304 4 C 0.107141 5 C 0.084644 6 C 0.038773 7 C -0.448122 8 H 0.144115 9 H 0.151346 10 H 0.139291 11 C -0.461986 12 H 0.147140 13 H 0.142804 14 H 0.154147 15 C -0.154407 16 C -0.190055 17 C 0.433756 18 C -0.537280 19 H 0.166146 20 H 0.165123 21 H 0.176413 22 O -0.466592 23 H 0.129044 24 H 0.170184 25 C -0.521470 26 H 0.150772 27 H 0.167877 28 H 0.154482 29 H 0.143626 30 H 0.147816 31 H 0.139656 32 H 0.133079 33 H 0.131481 34 H 0.129815 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009494 2 C 0.000069 3 C -0.033862 4 C 0.107141 5 C 0.084644 6 C 0.038773 7 C -0.013371 11 C -0.017894 15 C 0.015777 16 C -0.061011 17 C 0.433756 18 C -0.029598 22 O -0.466592 25 C -0.048339 Electronic spatial extent (au): = 3539.6971 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1728 Y= 2.2635 Z= 1.3773 Tot= 3.4266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.2003 YY= -85.6826 ZZ= -87.2906 XY= -7.2896 XZ= -5.9944 YZ= -1.0331 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8091 YY= 1.7086 ZZ= 0.1006 XY= -7.2896 XZ= -5.9944 YZ= -1.0331 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2964 YYY= 2.7768 ZZZ= -1.2211 XYY= 6.1912 XXY= 28.4635 XXZ= 20.5664 XZZ= -2.4327 YZZ= 1.7216 YYZ= 1.4038 XYZ= 4.2925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3218.5166 YYYY= -1152.0272 ZZZZ= -380.6772 XXXY= -85.4308 XXXZ= -72.6804 YYYX= 2.5526 YYYZ= 1.2795 ZZZX= 0.7204 ZZZY= 5.1351 XXYY= -749.5090 XXZZ= -607.0426 YYZZ= -259.6603 XXYZ= -24.7304 YYXZ= -5.0032 ZZXY= 3.4688 N-N= 9.081705714782D+02 E-N=-3.166699814744D+03 KE= 5.769435250403D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\22-Aug -2020\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\b-ionone C13H20 O\\0,1\C,-0.1095620157,0.0613239624,0.0516027247\C,-0.0148009842,-0.00 18893982,1.5737986312\C,1.4536421038,-0.1044319953,1.9805272974\C,2.35 64736966,0.8765566911,1.2610724482\C,1.9671548226,1.54501462,0.1445845 752\C,0.603017899,1.2973214506,-0.5460096408\C,-0.2844025707,2.5539745 303,-0.3779383895\H,-0.5144145149,2.7491226436,0.6752606175\H,0.214744 5755,3.4445601445,-0.7755276465\H,-1.2323092503,2.4299980396,-0.916442 5692\C,0.7873132155,1.0290719516,-2.0593446953\H,1.5208532703,0.233897 49,-2.2365955229\H,-0.167877353,0.7064765763,-2.4909289098\H,1.1056163 92,1.9181042624,-2.6123023083\C,2.8124106563,2.556817737,-0.5073824109 \C,3.5367336211,3.5317362017,0.0790922334\C,4.318107089,4.4972735563,- 0.7372751407\C,5.054201731,5.5849628628,0.0286170671\H,4.3497401631,6. 1800762009,0.6240039726\H,5.7702513361,5.1412756967,0.7325441655\H,5.5 840664833,6.2358209836,-0.6693252348\O,4.3699883677,4.4334472066,-1.95 84301835\H,3.5464700805,3.6608545867,1.1586813655\H,2.8278447368,2.570 7623657,-1.5962513417\C,3.7253075598,0.9769869506,1.8928950674\H,4.066 3970173,-0.0235883024,2.1913821529\H,4.4745513247,1.4132151704,1.23011 78535\H,3.6976410832,1.5776045602,2.8134343576\H,1.5666882935,0.048267 0258,3.063909211\H,1.8249630059,-1.1260736121,1.7954548801\H,-0.462127 9601,0.8956466485,2.0200904513\H,-0.5781273309,-0.8590506738,1.9621160 095\H,0.3463233067,-0.8488612731,-0.3645047458\H,-1.1565142376,0.06369 91631,-0.2782303639\\Version=ES64L-G16RevC.01\State=1-A\HF=-582.636231 7\RMSD=8.659e-09\RMSF=5.603e-06\Dipole=-0.4149159,-0.475713,1.1912101\ Quadrupole=0.6427058,1.9128352,-2.5555411,0.1201749,5.3565321,4.186864 1\PG=C01 [X(C13H20O1)]\\@ The archive entry for this job was punched. The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 2 hours 10 minutes 40.1 seconds. Elapsed time: 0 days 0 hours 10 minutes 57.3 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 23:14:50 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-13362/513767/Gau-21255.chk" ---------------- b-ionone C13H20O ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.1095620157,0.0613239624,0.0516027247 C,0,-0.0148009842,-0.0018893982,1.5737986312 C,0,1.4536421038,-0.1044319953,1.9805272974 C,0,2.3564736966,0.8765566911,1.2610724482 C,0,1.9671548226,1.54501462,0.1445845752 C,0,0.603017899,1.2973214506,-0.5460096408 C,0,-0.2844025707,2.5539745303,-0.3779383895 H,0,-0.5144145149,2.7491226436,0.6752606175 H,0,0.2147445755,3.4445601445,-0.7755276465 H,0,-1.2323092503,2.4299980396,-0.9164425692 C,0,0.7873132155,1.0290719516,-2.0593446953 H,0,1.5208532703,0.23389749,-2.2365955229 H,0,-0.167877353,0.7064765763,-2.4909289098 H,0,1.105616392,1.9181042624,-2.6123023083 C,0,2.8124106563,2.556817737,-0.5073824109 C,0,3.5367336211,3.5317362017,0.0790922334 C,0,4.318107089,4.4972735563,-0.7372751407 C,0,5.054201731,5.5849628628,0.0286170671 H,0,4.3497401631,6.1800762009,0.6240039726 H,0,5.7702513361,5.1412756967,0.7325441655 H,0,5.5840664833,6.2358209836,-0.6693252348 O,0,4.3699883677,4.4334472066,-1.9584301835 H,0,3.5464700805,3.6608545867,1.1586813655 H,0,2.8278447368,2.5707623657,-1.5962513417 C,0,3.7253075598,0.9769869506,1.8928950674 H,0,4.0663970173,-0.0235883024,2.1913821529 H,0,4.4745513247,1.4132151704,1.2301178535 H,0,3.6976410832,1.5776045602,2.8134343576 H,0,1.5666882935,0.0482670258,3.063909211 H,0,1.8249630059,-1.1260736121,1.7954548801 H,0,-0.4621279601,0.8956466485,2.0200904513 H,0,-0.5781273309,-0.8590506738,1.9621160095 H,0,0.3463233067,-0.8488612731,-0.3645047458 H,0,-1.1565142376,0.0636991631,-0.2782303639 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5265 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5468 calculate D2E/DX2 analytically ! ! R3 R(1,33) 1.0997 calculate D2E/DX2 analytically ! ! R4 R(1,34) 1.0977 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5272 calculate D2E/DX2 analytically ! ! R6 R(2,31) 1.0977 calculate D2E/DX2 analytically ! ! R7 R(2,32) 1.0967 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5149 calculate D2E/DX2 analytically ! ! R9 R(3,29) 1.0999 calculate D2E/DX2 analytically ! ! R10 R(3,30) 1.1027 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3583 calculate D2E/DX2 analytically ! ! R12 R(4,25) 1.511 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5489 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.4708 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.5476 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.5479 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.0955 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.0956 calculate D2E/DX2 analytically ! ! R19 R(7,10) 1.0972 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0963 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0967 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.0943 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3487 calculate D2E/DX2 analytically ! ! R24 R(15,24) 1.0891 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.4864 calculate D2E/DX2 analytically ! ! R26 R(16,23) 1.0873 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.5204 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.2239 calculate D2E/DX2 analytically ! ! R29 R(18,19) 1.0977 calculate D2E/DX2 analytically ! ! R30 R(18,20) 1.0978 calculate D2E/DX2 analytically ! ! R31 R(18,21) 1.0916 calculate D2E/DX2 analytically ! ! R32 R(25,26) 1.0984 calculate D2E/DX2 analytically ! ! R33 R(25,27) 1.0913 calculate D2E/DX2 analytically ! ! R34 R(25,28) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.9401 calculate D2E/DX2 analytically ! ! A2 A(2,1,33) 108.5002 calculate D2E/DX2 analytically ! ! A3 A(2,1,34) 111.0353 calculate D2E/DX2 analytically ! ! A4 A(6,1,33) 108.9162 calculate D2E/DX2 analytically ! ! A5 A(6,1,34) 108.7578 calculate D2E/DX2 analytically ! ! A6 A(33,1,34) 106.4681 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.1509 calculate D2E/DX2 analytically ! ! A8 A(1,2,31) 110.2607 calculate D2E/DX2 analytically ! ! A9 A(1,2,32) 110.7049 calculate D2E/DX2 analytically ! ! A10 A(3,2,31) 109.784 calculate D2E/DX2 analytically ! ! A11 A(3,2,32) 110.3104 calculate D2E/DX2 analytically ! ! A12 A(31,2,32) 106.6056 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.7703 calculate D2E/DX2 analytically ! ! A14 A(2,3,29) 110.5991 calculate D2E/DX2 analytically ! ! A15 A(2,3,30) 109.9565 calculate D2E/DX2 analytically ! ! A16 A(4,3,29) 108.4586 calculate D2E/DX2 analytically ! ! A17 A(4,3,30) 108.6366 calculate D2E/DX2 analytically ! ! A18 A(29,3,30) 105.0305 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 122.5629 calculate D2E/DX2 analytically ! ! A20 A(3,4,25) 112.6033 calculate D2E/DX2 analytically ! ! A21 A(5,4,25) 124.7972 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.6985 calculate D2E/DX2 analytically ! ! A23 A(4,5,15) 122.5606 calculate D2E/DX2 analytically ! ! A24 A(6,5,15) 114.7402 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 111.1767 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 110.0434 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 107.103 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 109.0716 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 111.0233 calculate D2E/DX2 analytically ! ! A30 A(7,6,11) 108.371 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 111.6814 calculate D2E/DX2 analytically ! ! A32 A(6,7,9) 111.0637 calculate D2E/DX2 analytically ! ! A33 A(6,7,10) 110.5084 calculate D2E/DX2 analytically ! ! A34 A(8,7,9) 107.4409 calculate D2E/DX2 analytically ! ! A35 A(8,7,10) 108.0934 calculate D2E/DX2 analytically ! ! A36 A(9,7,10) 107.8986 calculate D2E/DX2 analytically ! ! A37 A(6,11,12) 111.3114 calculate D2E/DX2 analytically ! ! A38 A(6,11,13) 109.3912 calculate D2E/DX2 analytically ! ! A39 A(6,11,14) 112.8214 calculate D2E/DX2 analytically ! ! A40 A(12,11,13) 107.8063 calculate D2E/DX2 analytically ! ! A41 A(12,11,14) 108.2377 calculate D2E/DX2 analytically ! ! A42 A(13,11,14) 107.0658 calculate D2E/DX2 analytically ! ! A43 A(5,15,16) 127.8172 calculate D2E/DX2 analytically ! ! A44 A(5,15,24) 117.3964 calculate D2E/DX2 analytically ! ! A45 A(16,15,24) 114.7015 calculate D2E/DX2 analytically ! ! A46 A(15,16,17) 120.8673 calculate D2E/DX2 analytically ! ! A47 A(15,16,23) 121.4925 calculate D2E/DX2 analytically ! ! A48 A(17,16,23) 117.6122 calculate D2E/DX2 analytically ! ! A49 A(16,17,18) 116.268 calculate D2E/DX2 analytically ! ! A50 A(16,17,22) 122.4393 calculate D2E/DX2 analytically ! ! A51 A(18,17,22) 121.2922 calculate D2E/DX2 analytically ! ! A52 A(17,18,19) 110.5109 calculate D2E/DX2 analytically ! ! A53 A(17,18,20) 110.4678 calculate D2E/DX2 analytically ! ! A54 A(17,18,21) 109.8462 calculate D2E/DX2 analytically ! ! A55 A(19,18,20) 106.8536 calculate D2E/DX2 analytically ! ! A56 A(19,18,21) 109.577 calculate D2E/DX2 analytically ! ! A57 A(20,18,21) 109.5342 calculate D2E/DX2 analytically ! ! A58 A(4,25,26) 109.5357 calculate D2E/DX2 analytically ! ! A59 A(4,25,27) 113.2404 calculate D2E/DX2 analytically ! ! A60 A(4,25,28) 111.3222 calculate D2E/DX2 analytically ! ! A61 A(26,25,27) 108.4187 calculate D2E/DX2 analytically ! ! A62 A(26,25,28) 106.1349 calculate D2E/DX2 analytically ! ! A63 A(27,25,28) 107.9022 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -61.5618 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,31) 59.1104 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,32) 176.8325 calculate D2E/DX2 analytically ! ! D4 D(33,1,2,3) 59.2903 calculate D2E/DX2 analytically ! ! D5 D(33,1,2,31) 179.9625 calculate D2E/DX2 analytically ! ! D6 D(33,1,2,32) -62.3154 calculate D2E/DX2 analytically ! ! D7 D(34,1,2,3) 175.9666 calculate D2E/DX2 analytically ! ! D8 D(34,1,2,31) -63.3612 calculate D2E/DX2 analytically ! ! D9 D(34,1,2,32) 54.3609 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 42.4656 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -78.4878 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,11) 163.9141 calculate D2E/DX2 analytically ! ! D13 D(33,1,6,5) -78.1496 calculate D2E/DX2 analytically ! ! D14 D(33,1,6,7) 160.8971 calculate D2E/DX2 analytically ! ! D15 D(33,1,6,11) 43.299 calculate D2E/DX2 analytically ! ! D16 D(34,1,6,5) 166.2016 calculate D2E/DX2 analytically ! ! D17 D(34,1,6,7) 45.2483 calculate D2E/DX2 analytically ! ! D18 D(34,1,6,11) -72.3498 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 46.4512 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,29) 168.8046 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,30) -75.6502 calculate D2E/DX2 analytically ! ! D22 D(31,2,3,4) -74.5122 calculate D2E/DX2 analytically ! ! D23 D(31,2,3,29) 47.8412 calculate D2E/DX2 analytically ! ! D24 D(31,2,3,30) 163.3864 calculate D2E/DX2 analytically ! ! D25 D(32,2,3,4) 168.2956 calculate D2E/DX2 analytically ! ! D26 D(32,2,3,29) -69.3511 calculate D2E/DX2 analytically ! ! D27 D(32,2,3,30) 46.1942 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -15.1485 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,25) 166.9587 calculate D2E/DX2 analytically ! ! D30 D(29,3,4,5) -138.6737 calculate D2E/DX2 analytically ! ! D31 D(29,3,4,25) 43.4335 calculate D2E/DX2 analytically ! ! D32 D(30,3,4,5) 107.6794 calculate D2E/DX2 analytically ! ! D33 D(30,3,4,25) -70.2135 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -4.0979 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,15) 176.2243 calculate D2E/DX2 analytically ! ! D36 D(25,4,5,6) 173.533 calculate D2E/DX2 analytically ! ! D37 D(25,4,5,15) -6.1448 calculate D2E/DX2 analytically ! ! D38 D(3,4,25,26) 40.4212 calculate D2E/DX2 analytically ! ! D39 D(3,4,25,27) 161.5683 calculate D2E/DX2 analytically ! ! D40 D(3,4,25,28) -76.6462 calculate D2E/DX2 analytically ! ! D41 D(5,4,25,26) -137.4161 calculate D2E/DX2 analytically ! ! D42 D(5,4,25,27) -16.269 calculate D2E/DX2 analytically ! ! D43 D(5,4,25,28) 105.5165 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -9.5025 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,7) 112.0201 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,11) -128.6311 calculate D2E/DX2 analytically ! ! D47 D(15,5,6,1) 170.1984 calculate D2E/DX2 analytically ! ! D48 D(15,5,6,7) -68.279 calculate D2E/DX2 analytically ! ! D49 D(15,5,6,11) 51.0698 calculate D2E/DX2 analytically ! ! D50 D(4,5,15,16) -43.1674 calculate D2E/DX2 analytically ! ! D51 D(4,5,15,24) 140.3824 calculate D2E/DX2 analytically ! ! D52 D(6,5,15,16) 137.1312 calculate D2E/DX2 analytically ! ! D53 D(6,5,15,24) -39.319 calculate D2E/DX2 analytically ! ! D54 D(1,6,7,8) 58.7845 calculate D2E/DX2 analytically ! ! D55 D(1,6,7,9) 178.7023 calculate D2E/DX2 analytically ! ! D56 D(1,6,7,10) -61.5826 calculate D2E/DX2 analytically ! ! D57 D(5,6,7,8) -63.4237 calculate D2E/DX2 analytically ! ! D58 D(5,6,7,9) 56.494 calculate D2E/DX2 analytically ! ! D59 D(5,6,7,10) 176.2091 calculate D2E/DX2 analytically ! ! D60 D(11,6,7,8) 175.5936 calculate D2E/DX2 analytically ! ! D61 D(11,6,7,9) -64.4886 calculate D2E/DX2 analytically ! ! D62 D(11,6,7,10) 55.2265 calculate D2E/DX2 analytically ! ! D63 D(1,6,11,12) -69.2297 calculate D2E/DX2 analytically ! ! D64 D(1,6,11,13) 49.8024 calculate D2E/DX2 analytically ! ! D65 D(1,6,11,14) 168.858 calculate D2E/DX2 analytically ! ! D66 D(5,6,11,12) 52.3155 calculate D2E/DX2 analytically ! ! D67 D(5,6,11,13) 171.3476 calculate D2E/DX2 analytically ! ! D68 D(5,6,11,14) -69.5969 calculate D2E/DX2 analytically ! ! D69 D(7,6,11,12) 172.083 calculate D2E/DX2 analytically ! ! D70 D(7,6,11,13) -68.885 calculate D2E/DX2 analytically ! ! D71 D(7,6,11,14) 50.1706 calculate D2E/DX2 analytically ! ! D72 D(5,15,16,17) -178.6037 calculate D2E/DX2 analytically ! ! D73 D(5,15,16,23) -0.5747 calculate D2E/DX2 analytically ! ! D74 D(24,15,16,17) -2.0726 calculate D2E/DX2 analytically ! ! D75 D(24,15,16,23) 175.9563 calculate D2E/DX2 analytically ! ! D76 D(15,16,17,18) 177.7738 calculate D2E/DX2 analytically ! ! D77 D(15,16,17,22) -1.981 calculate D2E/DX2 analytically ! ! D78 D(23,16,17,18) -0.3294 calculate D2E/DX2 analytically ! ! D79 D(23,16,17,22) 179.9157 calculate D2E/DX2 analytically ! ! D80 D(16,17,18,19) -58.5533 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,20) 59.4838 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,21) -179.5753 calculate D2E/DX2 analytically ! ! D83 D(22,17,18,19) 121.2046 calculate D2E/DX2 analytically ! ! D84 D(22,17,18,20) -120.7583 calculate D2E/DX2 analytically ! ! D85 D(22,17,18,21) 0.1825 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 -0.109562 0.061324 0.051603 2 6 0 -0.014801 -0.001889 1.573799 3 6 0 1.453642 -0.104432 1.980527 4 6 0 2.356474 0.876557 1.261072 5 6 0 1.967155 1.545015 0.144585 6 6 0 0.603018 1.297321 -0.546010 7 6 0 -0.284403 2.553975 -0.377938 8 1 0 -0.514415 2.749123 0.675261 9 1 0 0.214745 3.444560 -0.775528 10 1 0 -1.232309 2.429998 -0.916443 11 6 0 0.787313 1.029072 -2.059345 12 1 0 1.520853 0.233897 -2.236596 13 1 0 -0.167877 0.706477 -2.490929 14 1 0 1.105616 1.918104 -2.612302 15 6 0 2.812411 2.556818 -0.507382 16 6 0 3.536734 3.531736 0.079092 17 6 0 4.318107 4.497274 -0.737275 18 6 0 5.054202 5.584963 0.028617 19 1 0 4.349740 6.180076 0.624004 20 1 0 5.770251 5.141276 0.732544 21 1 0 5.584066 6.235821 -0.669325 22 8 0 4.369988 4.433447 -1.958430 23 1 0 3.546470 3.660855 1.158681 24 1 0 2.827845 2.570762 -1.596251 25 6 0 3.725308 0.976987 1.892895 26 1 0 4.066397 -0.023588 2.191382 27 1 0 4.474551 1.413215 1.230118 28 1 0 3.697641 1.577605 2.813434 29 1 0 1.566688 0.048267 3.063909 30 1 0 1.824963 -1.126074 1.795455 31 1 0 -0.462128 0.895647 2.020090 32 1 0 -0.578127 -0.859051 1.962116 33 1 0 0.346323 -0.848861 -0.364505 34 1 0 -1.156514 0.063699 -0.278230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526452 0.000000 3 C 2.488339 1.527177 0.000000 4 C 2.865092 2.548021 1.514945 0.000000 5 C 2.553965 2.892009 2.520923 1.358289 0.000000 6 C 1.546803 2.561881 3.011953 2.552880 1.548916 7 C 2.535425 3.227135 3.956044 3.531900 2.522011 8 H 2.788748 2.936844 3.704017 3.477309 2.808857 9 H 3.497943 4.177324 4.661121 3.915276 2.743323 10 H 2.794332 3.687506 4.693624 4.475948 3.485046 11 C 2.489382 3.860829 4.248457 3.675690 2.552553 12 H 2.814940 4.114965 4.231207 3.653075 2.754675 13 H 2.623755 4.128828 4.825020 4.525350 3.493915 14 H 3.467085 4.739742 5.030493 4.201488 2.912365 15 C 3.883024 4.344125 3.888213 2.481650 1.470804 16 C 5.033884 5.228198 4.601787 3.136888 2.532771 17 C 6.316980 6.660152 6.063605 4.577225 3.875627 18 C 7.561453 7.700344 7.010221 5.564690 5.085714 19 H 7.592901 7.626797 7.051424 5.701428 5.233579 20 H 7.800115 7.786314 6.907100 5.488265 5.267099 21 H 8.429802 8.676863 8.017539 6.547175 5.978977 22 O 6.574349 7.167652 6.679282 5.202971 4.305731 23 H 5.248696 5.125492 4.385515 3.029668 2.828322 24 H 4.200126 4.974775 4.673162 3.355119 2.196237 25 C 4.351439 3.879231 2.517461 1.510957 2.543687 26 H 4.693027 4.127718 2.622496 2.144662 3.325164 27 H 4.922459 4.719632 3.462984 2.185226 2.735469 28 H 4.941823 4.220631 2.925494 2.167954 3.180944 29 H 3.447314 2.173489 1.099915 2.135426 3.305009 30 H 2.862398 2.167407 1.102671 2.139765 3.143295 31 H 2.166874 1.097656 2.161457 2.919073 3.136976 32 H 2.171797 1.096746 2.167458 3.480758 3.944796 33 H 1.099734 2.145878 2.698056 3.108098 2.935457 34 H 1.097681 2.176654 3.455889 3.920622 3.482869 6 7 8 9 10 6 C 0.000000 7 C 1.547559 0.000000 8 H 2.201791 1.095544 0.000000 9 H 2.194099 1.095613 1.766378 0.000000 10 H 2.188288 1.097216 1.775030 1.772895 0.000000 11 C 1.547936 2.510185 3.482978 2.794746 2.710663 12 H 2.198038 3.477975 4.352882 3.761515 3.761059 13 H 2.173957 2.809191 3.783814 3.253629 2.565648 14 H 2.215297 2.707188 3.758080 2.549012 2.933236 15 C 2.543470 3.099519 3.536013 2.758234 4.067330 16 C 3.740327 3.970639 4.168897 3.431266 4.994866 17 C 4.906951 5.008855 5.329592 4.236420 5.925610 18 C 6.207020 6.152469 6.282486 5.352412 7.096983 19 H 6.264835 5.968901 5.952652 5.151692 6.898937 20 H 6.565896 6.677285 6.724783 6.001398 7.688045 21 H 7.015328 6.933962 7.152374 6.052440 7.810783 22 O 5.101008 5.262483 5.799195 4.432066 6.040305 23 H 4.142001 4.273403 4.189956 3.858542 5.353305 24 H 2.770291 3.342252 4.045031 2.874961 4.119078 25 C 3.974866 4.870457 4.753771 5.053063 5.880611 26 H 4.607940 5.672274 5.565104 5.972088 6.614752 27 H 4.261083 5.151196 5.194449 5.127858 6.181410 28 H 4.576146 5.195655 4.866791 5.338234 6.240430 29 H 3.939583 4.642351 4.163082 5.301305 5.417585 30 H 3.584473 4.766111 4.663118 5.485749 5.417282 31 H 2.807267 2.920990 2.290562 3.843253 3.401564 32 H 3.512227 4.148599 3.831315 5.161822 4.419490 33 H 2.169087 3.460822 3.842847 4.315057 3.680711 34 H 2.165521 2.640453 2.921119 3.682102 2.452026 11 12 13 14 15 11 C 0.000000 12 H 1.096267 0.000000 13 H 1.096687 1.771956 0.000000 14 H 1.094284 1.774860 1.761976 0.000000 15 C 2.973821 3.170845 4.029930 2.784204 0.000000 16 C 4.289004 4.505766 5.320831 3.969602 1.348726 17 C 5.122772 5.314976 6.129396 4.526360 2.466848 18 C 6.581950 6.800709 7.577457 6.000969 3.805599 19 H 6.813523 7.179323 7.750611 6.257989 4.095292 20 H 7.038078 7.138315 8.082054 6.582982 4.118939 21 H 7.214654 7.415465 8.183932 6.517235 4.609053 22 O 4.943229 5.082437 5.896278 4.172604 2.837838 23 H 4.989481 5.232118 5.987018 4.818222 2.129204 24 H 2.599045 2.753036 3.640104 2.103424 1.089068 25 C 4.924908 4.739672 5.869240 5.295780 3.015059 26 H 5.470755 5.114008 6.355007 5.967560 3.938821 27 H 4.956194 4.704596 5.991478 5.135059 2.662601 28 H 5.702181 5.660985 6.620979 6.022720 3.573558 29 H 5.274195 5.303952 5.856465 5.994018 4.538587 30 H 4.536612 4.266080 5.069787 5.404887 4.454414 31 H 4.268571 4.742310 4.524562 4.996229 4.457602 32 H 4.647750 4.819692 4.738015 5.610070 5.409466 33 H 2.567798 2.461018 2.684243 3.644889 4.207214 34 H 2.807629 3.321514 2.507309 3.742185 4.692602 16 17 18 19 20 16 C 0.000000 17 C 1.486359 0.000000 18 C 2.553624 1.520360 0.000000 19 H 2.823405 2.164695 1.097685 0.000000 20 H 2.829526 2.164216 1.097770 1.763162 0.000000 21 H 3.473295 2.151701 1.091557 1.788678 1.788276 22 O 2.378843 1.223922 2.396350 3.117706 3.114980 23 H 1.087327 2.211260 2.693045 2.697703 2.705262 24 H 2.057370 2.582667 4.084393 4.502538 4.548471 25 C 3.138819 4.434143 5.145380 5.391859 4.782208 26 H 4.169250 5.392456 6.091729 6.404874 5.630910 27 H 2.586985 3.661492 4.379849 4.806861 3.978046 28 H 3.364691 4.638640 5.065016 5.138247 4.617962 29 H 4.992471 6.466295 7.213234 7.162234 7.003138 30 H 5.250833 6.652257 7.654261 7.818352 7.481627 31 H 5.167914 6.589797 7.509031 7.282055 7.650209 32 H 6.305305 7.742741 8.774216 8.696190 8.821433 33 H 5.437383 6.670471 7.982027 8.149261 8.155014 34 H 5.846498 7.059659 8.315738 8.279066 8.647747 21 22 23 24 25 21 H 0.000000 22 O 2.526723 0.000000 23 H 3.758172 3.315338 0.000000 24 H 4.678526 2.445194 3.048668 0.000000 25 C 6.138020 5.214924 2.788225 3.939505 0.000000 26 H 7.047494 6.097399 3.861595 4.755085 1.098448 27 H 5.300607 4.393128 2.432760 3.469859 1.091300 28 H 6.114507 5.601659 2.664768 4.603068 1.099500 29 H 8.268143 7.232717 4.538746 5.447072 2.625535 30 H 8.625746 7.174753 5.126768 5.116252 2.836136 31 H 8.503346 7.189854 4.945428 5.167965 4.190156 32 H 9.758807 8.238026 6.171495 6.002186 4.679250 33 H 8.815872 6.828855 5.735728 4.401020 4.455010 34 H 9.147867 7.242928 6.092808 4.888523 5.420338 26 27 28 29 30 26 H 0.000000 27 H 1.776239 0.000000 28 H 1.756914 1.771300 0.000000 29 H 2.648586 3.698857 2.634876 0.000000 30 H 2.529083 3.713208 3.442830 1.747787 0.000000 31 H 4.624054 5.026205 4.289305 2.433866 3.060817 32 H 4.724634 5.588253 4.994420 2.576317 2.423617 33 H 4.588309 4.970118 5.217122 3.748086 2.632232 34 H 5.778011 5.983745 5.950893 4.311145 3.821641 31 32 33 34 31 H 0.000000 32 H 1.759483 0.000000 33 H 3.063200 2.503573 0.000000 34 H 2.540982 2.491014 1.760321 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 2.948030 -0.665607 -0.104087 2 6 0 3.231630 0.652940 0.610799 3 6 0 2.395336 1.759396 -0.028447 4 6 0 0.945877 1.378609 -0.250101 5 6 0 0.511012 0.093017 -0.194457 6 6 0 1.469678 -1.106553 0.008349 7 6 0 1.207575 -1.733909 1.398553 8 1 0 1.433168 -1.031619 2.208562 9 1 0 0.158563 -2.031676 1.504743 10 1 0 1.827837 -2.627862 1.539997 11 6 0 1.235454 -2.192946 -1.069145 12 1 0 1.271244 -1.767084 -2.078681 13 1 0 2.023151 -2.952633 -0.997507 14 1 0 0.278598 -2.710188 -0.949371 15 6 0 -0.908132 -0.269110 -0.329209 16 6 0 -1.973371 0.337331 0.233425 17 6 0 -3.349210 -0.181115 0.015377 18 6 0 -4.466938 0.550877 0.740886 19 1 0 -4.296932 0.534604 1.825204 20 1 0 -4.494233 1.605912 0.438801 21 1 0 -5.425842 0.081316 0.513922 22 8 0 -3.581489 -1.145220 -0.701933 23 1 0 -1.857213 1.199657 0.885484 24 1 0 -1.144864 -1.162206 -0.905756 25 6 0 0.077108 2.569080 -0.583284 26 1 0 0.618147 3.239343 -1.264909 27 1 0 -0.870056 2.293736 -1.050190 28 1 0 -0.148492 3.163010 0.314073 29 1 0 2.425821 2.671379 0.585696 30 1 0 2.834870 2.051750 -0.996548 31 1 0 2.983530 0.568437 1.676704 32 1 0 4.298297 0.902095 0.556061 33 1 0 3.205355 -0.548707 -1.166881 34 1 0 3.586673 -1.469567 0.284099 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1063379 0.4029245 0.3315807 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 908.1705714782 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= 1.43D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Initial guess from the checkpoint file: "/scratch/webmo-13362/513767/Gau-21255.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) = -582.636231699 A.U. after 1 cycles NFock= 1 Conv=0.73D-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= 1.86D+02 9.62D+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= 2.06D+01 8.34D-01. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.94D-01 5.12D-02. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 4.09D-04 2.26D-03. 102 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 3.73D-07 6.42D-05. 54 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.37D-10 1.37D-06. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 2.09D-13 6.11D-08. 1 vectors produced by pass 7 Test12= 1.04D-14 1.00D-09 XBig12= 1.94D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 568 with 105 vectors. Isotropic polarizability for W= 0.000000 144.69 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 -- -19.12258 -10.26497 -10.20238 -10.20093 -10.19990 Alpha occ. eigenvalues -- -10.19185 -10.18848 -10.18621 -10.18279 -10.18234 Alpha occ. eigenvalues -- -10.18210 -10.17936 -10.17364 -10.17256 -1.02101 Alpha occ. eigenvalues -- -0.85406 -0.79444 -0.78922 -0.75461 -0.72986 Alpha occ. eigenvalues -- -0.68832 -0.68295 -0.67583 -0.62193 -0.58487 Alpha occ. eigenvalues -- -0.56460 -0.51876 -0.50127 -0.47806 -0.45813 Alpha occ. eigenvalues -- -0.45461 -0.44474 -0.43284 -0.42855 -0.42477 Alpha occ. eigenvalues -- -0.42216 -0.40368 -0.40116 -0.39701 -0.39339 Alpha occ. eigenvalues -- -0.37961 -0.37137 -0.36725 -0.35366 -0.35290 Alpha occ. eigenvalues -- -0.34788 -0.34486 -0.32083 -0.31203 -0.29933 Alpha occ. eigenvalues -- -0.28003 -0.23872 -0.22242 Alpha virt. eigenvalues -- -0.05501 0.02876 0.07579 0.08338 0.09732 Alpha virt. eigenvalues -- 0.11143 0.11696 0.12547 0.13462 0.14093 Alpha virt. eigenvalues -- 0.15227 0.15656 0.16028 0.16443 0.16925 Alpha virt. eigenvalues -- 0.17648 0.18376 0.18575 0.19174 0.19848 Alpha virt. eigenvalues -- 0.20524 0.20821 0.21345 0.22620 0.23162 Alpha virt. eigenvalues -- 0.23609 0.25123 0.25731 0.26168 0.27526 Alpha virt. eigenvalues -- 0.28140 0.31184 0.32294 0.34301 0.38764 Alpha virt. eigenvalues -- 0.40571 0.46801 0.48790 0.50087 0.51052 Alpha virt. eigenvalues -- 0.51655 0.53459 0.54070 0.54374 0.54883 Alpha virt. eigenvalues -- 0.56878 0.57990 0.60065 0.60796 0.62083 Alpha virt. eigenvalues -- 0.62587 0.63514 0.63916 0.64210 0.66195 Alpha virt. eigenvalues -- 0.66997 0.68789 0.69909 0.70502 0.71912 Alpha virt. eigenvalues -- 0.73623 0.74303 0.76174 0.76789 0.78128 Alpha virt. eigenvalues -- 0.79425 0.81127 0.81971 0.82663 0.83171 Alpha virt. eigenvalues -- 0.83752 0.85228 0.86382 0.87719 0.88529 Alpha virt. eigenvalues -- 0.88935 0.89729 0.91007 0.91533 0.92270 Alpha virt. eigenvalues -- 0.92772 0.93125 0.93187 0.94452 0.94663 Alpha virt. eigenvalues -- 0.95102 0.95620 0.97201 0.98165 0.99422 Alpha virt. eigenvalues -- 1.00324 1.01549 1.02394 1.04730 1.05220 Alpha virt. eigenvalues -- 1.07770 1.09798 1.11562 1.15965 1.16954 Alpha virt. eigenvalues -- 1.17816 1.24370 1.26356 1.27522 1.31203 Alpha virt. eigenvalues -- 1.37180 1.38095 1.41121 1.43137 1.44157 Alpha virt. eigenvalues -- 1.45389 1.46360 1.53396 1.55211 1.57015 Alpha virt. eigenvalues -- 1.60914 1.64431 1.67785 1.67887 1.70120 Alpha virt. eigenvalues -- 1.70640 1.73872 1.75294 1.79294 1.80444 Alpha virt. eigenvalues -- 1.81329 1.81990 1.83822 1.83976 1.87017 Alpha virt. eigenvalues -- 1.88913 1.90835 1.91866 1.93067 1.93350 Alpha virt. eigenvalues -- 1.95835 1.97913 1.98170 2.00751 2.02293 Alpha virt. eigenvalues -- 2.04214 2.05062 2.06501 2.08776 2.10383 Alpha virt. eigenvalues -- 2.13284 2.14499 2.16561 2.16865 2.21276 Alpha virt. eigenvalues -- 2.22167 2.23465 2.24201 2.26177 2.28195 Alpha virt. eigenvalues -- 2.29297 2.32047 2.32976 2.34540 2.37421 Alpha virt. eigenvalues -- 2.38746 2.39232 2.40490 2.41927 2.44890 Alpha virt. eigenvalues -- 2.47091 2.51779 2.54546 2.58174 2.63624 Alpha virt. eigenvalues -- 2.64991 2.65260 2.69319 2.70630 2.73121 Alpha virt. eigenvalues -- 2.73987 2.79789 2.83762 2.88243 2.96804 Alpha virt. eigenvalues -- 3.04175 3.08278 3.21530 3.97048 4.11690 Alpha virt. eigenvalues -- 4.17650 4.20289 4.22379 4.25162 4.29034 Alpha virt. eigenvalues -- 4.32340 4.34505 4.41251 4.48948 4.54163 Alpha virt. eigenvalues -- 4.63292 4.73235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096033 0.361174 -0.040507 -0.018431 -0.038265 0.372388 2 C 0.361174 5.015785 0.358225 -0.030829 -0.013127 -0.026365 3 C -0.040507 0.358225 5.132421 0.350317 -0.022063 -0.032063 4 C -0.018431 -0.030829 0.350317 4.791607 0.688619 -0.028007 5 C -0.038265 -0.013127 -0.022063 0.688619 4.820949 0.369976 6 C 0.372388 -0.026365 -0.032063 -0.028007 0.369976 4.872520 7 C -0.053626 -0.006716 0.001126 -0.002582 -0.056984 0.367644 8 H -0.006146 0.001802 -0.000109 0.001344 -0.001313 -0.030214 9 H 0.005502 -0.000012 -0.000021 -0.000105 -0.007983 -0.027133 10 H -0.005389 0.000143 -0.000048 0.000017 0.005198 -0.029119 11 C -0.058026 0.005404 0.000181 0.001356 -0.052162 0.371675 12 H -0.004845 -0.000113 0.000049 0.000757 -0.000879 -0.029602 13 H -0.006501 0.000126 -0.000016 0.000014 0.004703 -0.030141 14 H 0.005421 -0.000172 -0.000008 -0.000291 -0.007622 -0.023991 15 C 0.005603 -0.000470 0.008553 -0.049480 0.333813 -0.070516 16 C -0.000077 0.000003 -0.000021 -0.012734 -0.026685 0.003147 17 C 0.000001 0.000000 0.000000 0.000204 0.005175 -0.000084 18 C -0.000000 0.000000 -0.000000 -0.000004 -0.000063 0.000001 19 H 0.000000 -0.000000 0.000000 0.000001 -0.000007 -0.000000 20 H -0.000000 -0.000000 0.000000 -0.000002 -0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000000 22 O -0.000000 0.000000 -0.000000 -0.000001 0.001037 0.000004 23 H -0.000003 0.000003 -0.000127 0.001297 -0.004587 -0.000046 24 H 0.000034 0.000021 -0.000192 0.003395 -0.038280 -0.006683 25 C -0.000088 0.005181 -0.082323 0.353798 -0.035301 0.006978 26 H -0.000057 0.000374 -0.003029 -0.037218 0.000077 -0.000068 27 H -0.000000 -0.000144 0.004586 -0.025265 -0.006060 0.000053 28 H 0.000028 -0.000251 -0.000184 -0.027067 -0.001742 -0.000173 29 H 0.005398 -0.034578 0.369192 -0.041094 0.000921 0.000274 30 H -0.005755 -0.030048 0.351760 -0.029538 -0.003951 0.001035 31 H -0.040741 0.377252 -0.039966 -0.001879 -0.000121 -0.004981 32 H -0.031232 0.365262 -0.030626 0.003754 0.000691 0.003965 33 H 0.368300 -0.043318 -0.004711 0.000418 -0.003007 -0.038181 34 H 0.360598 -0.031949 0.004906 0.000489 0.004398 -0.031065 7 8 9 10 11 12 1 C -0.053626 -0.006146 0.005502 -0.005389 -0.058026 -0.004845 2 C -0.006716 0.001802 -0.000012 0.000143 0.005404 -0.000113 3 C 0.001126 -0.000109 -0.000021 -0.000048 0.000181 0.000049 4 C -0.002582 0.001344 -0.000105 0.000017 0.001356 0.000757 5 C -0.056984 -0.001313 -0.007983 0.005198 -0.052162 -0.000879 6 C 0.367644 -0.030214 -0.027133 -0.029119 0.371675 -0.029602 7 C 5.176318 0.365465 0.366227 0.361510 -0.062023 0.005836 8 H 0.365465 0.574400 -0.029533 -0.029881 0.005827 -0.000194 9 H 0.366227 -0.029533 0.563739 -0.029326 -0.005186 -0.000032 10 H 0.361510 -0.029881 -0.029326 0.583976 -0.004924 -0.000037 11 C -0.062023 0.005827 -0.005186 -0.004924 5.178483 0.365043 12 H 0.005836 -0.000194 -0.000032 -0.000037 0.365043 0.571605 13 H -0.003924 -0.000088 -0.000185 0.003607 0.364229 -0.028882 14 H -0.005104 -0.000019 0.003911 0.000099 0.363858 -0.030882 15 C -0.003862 -0.000645 0.008062 0.000021 -0.006445 -0.000230 16 C -0.000619 0.000123 0.000756 0.000008 0.000594 -0.000013 17 C -0.000030 0.000002 0.000050 0.000000 -0.000015 -0.000002 18 C 0.000000 -0.000000 -0.000002 0.000000 -0.000000 0.000000 19 H 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 20 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 21 H -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 22 O 0.000001 0.000000 -0.000013 0.000000 -0.000012 0.000001 23 H -0.000005 0.000016 0.000012 0.000000 0.000006 -0.000000 24 H -0.000479 0.000041 0.000237 -0.000006 0.004748 0.000276 25 C -0.000170 -0.000028 0.000001 0.000003 -0.000133 -0.000038 26 H -0.000003 0.000001 -0.000000 0.000000 0.000010 -0.000002 27 H -0.000006 -0.000000 -0.000001 0.000000 0.000004 -0.000004 28 H 0.000023 -0.000004 0.000000 -0.000000 -0.000003 0.000001 29 H 0.000074 -0.000026 0.000000 -0.000002 -0.000007 0.000002 30 H -0.000060 0.000013 -0.000000 0.000003 0.000104 -0.000022 31 H 0.001650 0.005162 -0.000183 0.000152 0.000149 -0.000000 32 H -0.000020 -0.000110 0.000003 -0.000013 -0.000135 -0.000003 33 H 0.006133 -0.000032 -0.000191 0.000018 -0.006482 0.005193 34 H -0.007673 0.000031 0.000062 0.004697 -0.004132 -0.000124 13 14 15 16 17 18 1 C -0.006501 0.005421 0.005603 -0.000077 0.000001 -0.000000 2 C 0.000126 -0.000172 -0.000470 0.000003 0.000000 0.000000 3 C -0.000016 -0.000008 0.008553 -0.000021 0.000000 -0.000000 4 C 0.000014 -0.000291 -0.049480 -0.012734 0.000204 -0.000004 5 C 0.004703 -0.007622 0.333813 -0.026685 0.005175 -0.000063 6 C -0.030141 -0.023991 -0.070516 0.003147 -0.000084 0.000001 7 C -0.003924 -0.005104 -0.003862 -0.000619 -0.000030 0.000000 8 H -0.000088 -0.000019 -0.000645 0.000123 0.000002 -0.000000 9 H -0.000185 0.003911 0.008062 0.000756 0.000050 -0.000002 10 H 0.003607 0.000099 0.000021 0.000008 0.000000 0.000000 11 C 0.364229 0.363858 -0.006445 0.000594 -0.000015 -0.000000 12 H -0.028882 -0.030882 -0.000230 -0.000013 -0.000002 0.000000 13 H 0.579961 -0.030062 0.000172 -0.000011 -0.000000 0.000000 14 H -0.030062 0.565121 0.001963 0.000386 -0.000013 -0.000000 15 C 0.000172 0.001963 5.087838 0.554307 -0.003794 0.008634 16 C -0.000011 0.000386 0.554307 5.295550 0.299071 -0.130251 17 C -0.000000 -0.000013 -0.003794 0.299071 4.457061 0.325597 18 C 0.000000 -0.000000 0.008634 -0.130251 0.325597 5.366988 19 H 0.000000 0.000000 -0.000293 0.003983 -0.021873 0.350629 20 H 0.000000 0.000000 -0.000336 0.004124 -0.021733 0.350213 21 H 0.000000 0.000000 -0.000174 0.005765 -0.018955 0.348027 22 O -0.000000 -0.000029 0.000967 -0.100588 0.589270 -0.084307 23 H 0.000000 -0.000002 -0.053109 0.352336 -0.036483 0.000655 24 H -0.000126 0.003310 0.350958 -0.063539 -0.007243 0.001211 25 C 0.000003 0.000002 -0.024539 -0.003288 -0.000111 -0.000004 26 H -0.000000 -0.000000 0.000209 0.000500 0.000004 -0.000000 27 H -0.000000 -0.000001 0.006804 0.008999 0.000177 -0.000051 28 H 0.000000 -0.000000 0.001184 -0.001772 -0.000037 0.000005 29 H 0.000000 -0.000000 -0.000087 -0.000021 -0.000000 0.000000 30 H -0.000005 0.000000 -0.000314 0.000013 0.000000 -0.000000 31 H -0.000008 0.000004 -0.000154 0.000002 -0.000000 -0.000000 32 H -0.000010 0.000002 0.000010 -0.000000 0.000000 -0.000000 33 H -0.000234 0.000152 -0.000111 0.000001 -0.000000 -0.000000 34 H 0.004572 -0.000183 -0.000129 0.000001 -0.000000 0.000000 19 20 21 22 23 24 1 C 0.000000 -0.000000 0.000000 -0.000000 -0.000003 0.000034 2 C -0.000000 -0.000000 0.000000 0.000000 0.000003 0.000021 3 C 0.000000 0.000000 0.000000 -0.000000 -0.000127 -0.000192 4 C 0.000001 -0.000002 0.000000 -0.000001 0.001297 0.003395 5 C -0.000007 -0.000000 0.000001 0.001037 -0.004587 -0.038280 6 C -0.000000 0.000000 -0.000000 0.000004 -0.000046 -0.006683 7 C 0.000000 0.000000 -0.000000 0.000001 -0.000005 -0.000479 8 H -0.000000 -0.000000 0.000000 0.000000 0.000016 0.000041 9 H 0.000000 -0.000000 0.000000 -0.000013 0.000012 0.000237 10 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000006 11 C 0.000000 0.000000 0.000000 -0.000012 0.000006 0.004748 12 H -0.000000 -0.000000 -0.000000 0.000001 -0.000000 0.000276 13 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000126 14 H 0.000000 0.000000 0.000000 -0.000029 -0.000002 0.003310 15 C -0.000293 -0.000336 -0.000174 0.000967 -0.053109 0.350958 16 C 0.003983 0.004124 0.005765 -0.100588 0.352336 -0.063539 17 C -0.021873 -0.021733 -0.018955 0.589270 -0.036483 -0.007243 18 C 0.350629 0.350213 0.348027 -0.084307 0.000655 0.001211 19 H 0.549006 -0.028004 -0.021732 0.001426 0.000752 -0.000034 20 H -0.028004 0.550305 -0.021727 0.001410 0.000612 -0.000033 21 H -0.021732 -0.021727 0.525812 0.006633 -0.000047 -0.000014 22 O 0.001426 0.001410 0.006633 8.027088 0.003122 0.020610 23 H 0.000752 0.000612 -0.000047 0.003122 0.599601 0.006048 24 H -0.000034 -0.000033 -0.000014 0.020610 0.006048 0.555430 25 C 0.000000 0.000003 -0.000000 0.000004 0.001247 0.000194 26 H -0.000000 -0.000000 0.000000 -0.000000 0.000113 0.000027 27 H 0.000000 0.000048 0.000000 -0.000029 -0.001488 -0.000064 28 H -0.000001 -0.000001 -0.000000 0.000000 0.001030 -0.000024 29 H -0.000000 -0.000000 -0.000000 0.000000 -0.000001 -0.000000 30 H 0.000000 0.000000 0.000000 -0.000000 0.000003 0.000010 31 H 0.000000 0.000000 0.000000 -0.000000 0.000001 0.000000 32 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000013 34 H -0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000005 25 26 27 28 29 30 1 C -0.000088 -0.000057 -0.000000 0.000028 0.005398 -0.005755 2 C 0.005181 0.000374 -0.000144 -0.000251 -0.034578 -0.030048 3 C -0.082323 -0.003029 0.004586 -0.000184 0.369192 0.351760 4 C 0.353798 -0.037218 -0.025265 -0.027067 -0.041094 -0.029538 5 C -0.035301 0.000077 -0.006060 -0.001742 0.000921 -0.003951 6 C 0.006978 -0.000068 0.000053 -0.000173 0.000274 0.001035 7 C -0.000170 -0.000003 -0.000006 0.000023 0.000074 -0.000060 8 H -0.000028 0.000001 -0.000000 -0.000004 -0.000026 0.000013 9 H 0.000001 -0.000000 -0.000001 0.000000 0.000000 -0.000000 10 H 0.000003 0.000000 0.000000 -0.000000 -0.000002 0.000003 11 C -0.000133 0.000010 0.000004 -0.000003 -0.000007 0.000104 12 H -0.000038 -0.000002 -0.000004 0.000001 0.000002 -0.000022 13 H 0.000003 -0.000000 -0.000000 0.000000 0.000000 -0.000005 14 H 0.000002 -0.000000 -0.000001 -0.000000 -0.000000 0.000000 15 C -0.024539 0.000209 0.006804 0.001184 -0.000087 -0.000314 16 C -0.003288 0.000500 0.008999 -0.001772 -0.000021 0.000013 17 C -0.000111 0.000004 0.000177 -0.000037 -0.000000 0.000000 18 C -0.000004 -0.000000 -0.000051 0.000005 0.000000 -0.000000 19 H 0.000000 -0.000000 0.000000 -0.000001 -0.000000 0.000000 20 H 0.000003 -0.000000 0.000048 -0.000001 -0.000000 0.000000 21 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 22 O 0.000004 -0.000000 -0.000029 0.000000 0.000000 -0.000000 23 H 0.001247 0.000113 -0.001488 0.001030 -0.000001 0.000003 24 H 0.000194 0.000027 -0.000064 -0.000024 -0.000000 0.000010 25 C 5.219817 0.365589 0.358772 0.360441 -0.003100 -0.001181 26 H 0.365589 0.579512 -0.024597 -0.036059 -0.000973 0.004813 27 H 0.358772 -0.024597 0.540467 -0.030017 0.000060 -0.000124 28 H 0.360441 -0.036059 -0.030017 0.577024 0.003391 -0.000291 29 H -0.003100 -0.000973 0.000060 0.003391 0.603140 -0.039658 30 H -0.001181 0.004813 -0.000124 -0.000291 -0.039658 0.601395 31 H -0.000020 0.000007 -0.000001 0.000018 -0.005196 0.005498 32 H -0.000160 0.000002 0.000003 -0.000004 -0.001287 -0.005404 33 H -0.000087 -0.000005 -0.000000 0.000002 0.000111 0.003993 34 H 0.000008 -0.000000 -0.000000 0.000000 -0.000159 -0.000106 31 32 33 34 1 C -0.040741 -0.031232 0.368300 0.360598 2 C 0.377252 0.365262 -0.043318 -0.031949 3 C -0.039966 -0.030626 -0.004711 0.004906 4 C -0.001879 0.003754 0.000418 0.000489 5 C -0.000121 0.000691 -0.003007 0.004398 6 C -0.004981 0.003965 -0.038181 -0.031065 7 C 0.001650 -0.000020 0.006133 -0.007673 8 H 0.005162 -0.000110 -0.000032 0.000031 9 H -0.000183 0.000003 -0.000191 0.000062 10 H 0.000152 -0.000013 0.000018 0.004697 11 C 0.000149 -0.000135 -0.006482 -0.004132 12 H -0.000000 -0.000003 0.005193 -0.000124 13 H -0.000008 -0.000010 -0.000234 0.004572 14 H 0.000004 0.000002 0.000152 -0.000183 15 C -0.000154 0.000010 -0.000111 -0.000129 16 C 0.000002 -0.000000 0.000001 0.000001 17 C -0.000000 0.000000 -0.000000 -0.000000 18 C -0.000000 -0.000000 -0.000000 0.000000 19 H 0.000000 -0.000000 0.000000 -0.000000 20 H 0.000000 0.000000 0.000000 -0.000000 21 H 0.000000 0.000000 0.000000 -0.000000 22 O -0.000000 -0.000000 -0.000000 0.000000 23 H 0.000001 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 -0.000013 -0.000005 25 C -0.000020 -0.000160 -0.000087 0.000008 26 H 0.000007 0.000002 -0.000005 -0.000000 27 H -0.000001 0.000003 -0.000000 -0.000000 28 H 0.000018 -0.000004 0.000002 0.000000 29 H -0.005196 -0.001287 0.000111 -0.000159 30 H 0.005498 -0.005404 0.003993 -0.000106 31 H 0.597827 -0.036879 0.005932 -0.003181 32 H -0.036879 0.606342 -0.003834 -0.003395 33 H 0.005932 -0.003834 0.614867 -0.036393 34 H -0.003181 -0.003395 -0.036393 0.608916 Mulliken charges: 1 1 C -0.270790 2 C -0.272666 3 C -0.325304 4 C 0.107139 5 C 0.084643 6 C 0.038773 7 C -0.448122 8 H 0.144115 9 H 0.151346 10 H 0.139291 11 C -0.461986 12 H 0.147140 13 H 0.142805 14 H 0.154147 15 C -0.154408 16 C -0.190054 17 C 0.433757 18 C -0.537280 19 H 0.166146 20 H 0.165123 21 H 0.176413 22 O -0.466593 23 H 0.129044 24 H 0.170184 25 C -0.521470 26 H 0.150773 27 H 0.167877 28 H 0.154482 29 H 0.143627 30 H 0.147816 31 H 0.139656 32 H 0.133079 33 H 0.131482 34 H 0.129815 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009494 2 C 0.000070 3 C -0.033862 4 C 0.107139 5 C 0.084643 6 C 0.038773 7 C -0.013371 11 C -0.017894 15 C 0.015776 16 C -0.061010 17 C 0.433757 18 C -0.029598 22 O -0.466593 25 C -0.048338 APT charges: 1 1 C 0.081534 2 C 0.102656 3 C 0.101779 4 C 0.116000 5 C -0.185188 6 C 0.145359 7 C 0.032512 8 H -0.019657 9 H -0.010359 10 H -0.036962 11 C 0.040484 12 H -0.016973 13 H -0.034082 14 H -0.015198 15 C 0.241782 16 C -0.496163 17 C 1.068792 18 C -0.115470 19 H 0.002477 20 H 0.003876 21 H -0.000504 22 O -0.734902 23 H 0.014907 24 H 0.049180 25 C 0.030470 26 H -0.026211 27 H 0.004244 28 H -0.023787 29 H -0.058323 30 H -0.065474 31 H -0.034361 32 H -0.061122 33 H -0.047413 34 H -0.053903 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019782 2 C 0.007173 3 C -0.022019 4 C 0.116000 5 C -0.185188 6 C 0.145359 7 C -0.034466 11 C -0.025768 15 C 0.290963 16 C -0.481256 17 C 1.068792 18 C -0.109621 22 O -0.734902 25 C -0.015284 Electronic spatial extent (au): = 3539.6971 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1728 Y= 2.2635 Z= 1.3773 Tot= 3.4266 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.2002 YY= -85.6826 ZZ= -87.2905 XY= -7.2896 XZ= -5.9944 YZ= -1.0331 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8091 YY= 1.7086 ZZ= 0.1006 XY= -7.2896 XZ= -5.9944 YZ= -1.0331 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.2965 YYY= 2.7768 ZZZ= -1.2211 XYY= 6.1912 XXY= 28.4636 XXZ= 20.5664 XZZ= -2.4326 YZZ= 1.7216 YYZ= 1.4038 XYZ= 4.2925 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3218.5163 YYYY= -1152.0268 ZZZZ= -380.6772 XXXY= -85.4308 XXXZ= -72.6805 YYYX= 2.5526 YYYZ= 1.2795 ZZZX= 0.7204 ZZZY= 5.1350 XXYY= -749.5089 XXZZ= -607.0426 YYZZ= -259.6602 XXYZ= -24.7305 YYXZ= -5.0032 ZZXY= 3.4688 N-N= 9.081705714782D+02 E-N=-3.166699833400D+03 KE= 5.769435297876D+02 Exact polarizability: 185.916 8.896 144.810 -4.780 4.465 103.333 Approx polarizability: 244.410 23.728 219.163 -7.414 13.675 160.132 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 --- -4.6912 -0.6662 0.0010 0.0010 0.0011 5.6651 Low frequencies --- 37.9599 47.1777 75.8149 Diagonal vibrational polarizability: 23.3074500 41.3025918 47.6222256 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 -- 37.9540 47.1771 75.8130 Red. masses -- 3.5977 3.0399 4.0115 Frc consts -- 0.0031 0.0040 0.0136 IR Inten -- 4.3115 0.0771 0.6650 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.01 -0.01 -0.15 0.05 0.07 -0.01 2 6 -0.01 0.00 0.03 0.09 -0.03 -0.15 -0.03 0.08 0.00 3 6 -0.01 0.00 0.03 0.01 -0.00 -0.01 -0.10 0.03 0.01 4 6 -0.01 -0.00 0.02 -0.01 0.00 0.08 -0.08 -0.07 0.01 5 6 -0.00 -0.01 0.02 -0.01 0.00 0.06 -0.00 -0.09 0.03 6 6 0.01 -0.01 -0.04 0.00 0.00 0.02 0.08 -0.03 0.01 7 6 0.02 -0.09 -0.07 0.13 0.07 0.08 0.14 -0.07 0.00 8 1 0.01 -0.13 -0.03 0.20 0.11 0.02 0.11 -0.07 0.01 9 1 0.02 -0.10 -0.09 0.14 0.08 0.18 0.16 -0.14 0.01 10 1 0.02 -0.09 -0.12 0.14 0.08 0.07 0.21 -0.03 -0.02 11 6 0.04 0.06 -0.10 -0.10 -0.06 0.10 0.13 -0.03 -0.00 12 1 0.03 0.12 -0.08 -0.22 -0.11 0.07 0.12 -0.02 0.00 13 1 0.05 0.07 -0.15 -0.08 -0.04 0.06 0.16 -0.00 -0.01 14 1 0.05 0.03 -0.14 -0.08 -0.06 0.23 0.14 -0.07 -0.01 15 6 -0.00 -0.02 0.07 -0.01 0.00 0.05 0.01 -0.13 0.03 16 6 -0.02 0.05 -0.03 -0.03 -0.01 0.03 0.04 -0.11 0.07 17 6 -0.00 -0.00 0.03 -0.02 -0.01 -0.06 -0.02 0.07 -0.01 18 6 -0.04 0.18 -0.21 -0.06 0.01 -0.15 0.06 0.20 -0.02 19 1 -0.09 0.46 -0.20 -0.14 0.04 -0.13 -0.01 0.09 -0.01 20 1 -0.04 0.10 -0.49 -0.04 0.00 -0.17 0.25 0.23 0.06 21 1 -0.03 0.11 -0.12 -0.05 0.01 -0.20 -0.01 0.37 -0.11 22 8 0.03 -0.17 0.24 0.03 -0.01 -0.06 -0.12 0.15 -0.08 23 1 -0.04 0.15 -0.15 -0.06 -0.01 0.04 0.11 -0.16 0.11 24 1 0.00 -0.10 0.20 0.01 0.01 0.03 -0.00 -0.10 -0.02 25 6 -0.01 -0.00 0.03 -0.02 0.02 0.17 -0.14 -0.12 -0.02 26 1 0.01 0.03 0.09 -0.04 0.07 0.21 -0.16 -0.09 -0.01 27 1 0.02 -0.00 -0.03 -0.03 0.04 0.17 -0.11 -0.17 -0.04 28 1 -0.07 -0.04 0.05 -0.02 -0.05 0.22 -0.20 -0.12 -0.03 29 1 -0.02 -0.00 0.03 0.05 -0.04 0.04 -0.17 0.02 0.02 30 1 -0.00 0.01 0.03 -0.08 0.06 -0.03 -0.12 0.06 0.01 31 1 -0.04 -0.02 0.02 0.23 -0.06 -0.12 -0.02 0.05 0.00 32 1 -0.01 0.01 0.06 0.08 -0.03 -0.28 -0.05 0.15 -0.00 33 1 0.03 0.04 0.00 -0.13 0.01 -0.17 0.03 0.09 -0.01 34 1 0.01 0.01 -0.01 0.03 -0.02 -0.23 0.11 0.10 -0.02 4 5 6 A A A Frequencies -- 110.6475 118.2242 131.9057 Red. masses -- 1.9768 1.3450 2.4085 Frc consts -- 0.0143 0.0111 0.0247 IR Inten -- 0.2998 0.0115 0.5622 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.06 0.01 -0.01 0.03 0.01 -0.02 0.07 2 6 0.00 0.03 -0.02 0.00 0.02 -0.01 -0.01 0.02 -0.02 3 6 0.03 -0.02 -0.13 0.01 -0.01 -0.07 0.02 -0.01 -0.11 4 6 0.01 0.00 -0.01 -0.00 -0.01 -0.00 0.00 0.02 -0.02 5 6 -0.00 0.01 0.08 -0.00 -0.01 0.04 0.01 0.01 -0.07 6 6 -0.00 -0.00 0.03 0.01 -0.01 0.02 -0.01 0.01 -0.02 7 6 -0.00 -0.08 -0.01 0.01 -0.05 -0.00 -0.12 0.06 -0.01 8 1 0.04 -0.14 0.03 0.03 -0.07 0.02 -0.17 0.10 -0.03 9 1 -0.01 -0.05 -0.01 0.01 -0.03 0.00 -0.13 0.09 -0.08 10 1 -0.04 -0.12 -0.08 -0.00 -0.06 -0.04 -0.15 0.06 0.07 11 6 -0.00 0.07 -0.04 0.01 0.02 -0.02 0.04 -0.02 0.00 12 1 -0.01 0.14 -0.01 0.00 0.06 -0.00 0.15 -0.06 -0.01 13 1 0.00 0.06 -0.10 0.01 0.03 -0.04 -0.01 -0.06 0.10 14 1 -0.00 0.05 -0.07 0.01 0.02 -0.03 -0.00 0.04 -0.07 15 6 -0.01 0.01 0.13 -0.00 -0.00 0.06 0.01 0.01 -0.09 16 6 -0.02 0.03 0.08 -0.01 0.01 0.04 0.04 -0.14 0.12 17 6 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.02 -0.05 0.04 18 6 -0.07 -0.04 -0.05 -0.03 -0.03 0.01 0.03 0.06 -0.06 19 1 -0.32 -0.42 -0.02 0.22 0.46 -0.03 -0.01 0.15 -0.05 20 1 0.14 0.06 0.29 -0.38 -0.16 -0.42 0.10 0.04 -0.15 21 1 -0.08 0.15 -0.41 0.05 -0.36 0.39 0.01 0.10 -0.06 22 8 0.06 0.02 -0.03 0.01 0.06 -0.07 -0.01 -0.02 0.01 23 1 -0.06 0.05 0.06 -0.02 0.02 0.03 0.09 -0.28 0.29 24 1 -0.01 -0.01 0.17 -0.00 -0.01 0.08 0.00 0.14 -0.29 25 6 0.00 -0.01 -0.02 -0.01 -0.01 0.00 -0.03 0.04 0.15 26 1 -0.04 -0.05 -0.09 -0.03 -0.02 -0.02 -0.13 0.06 0.08 27 1 -0.03 -0.02 0.06 -0.02 -0.02 0.03 -0.11 0.08 0.30 28 1 0.07 0.04 -0.03 0.01 -0.00 0.00 0.14 0.01 0.21 29 1 0.09 0.06 -0.25 0.04 0.03 -0.13 0.09 0.06 -0.22 30 1 0.00 -0.17 -0.19 -0.01 -0.08 -0.10 0.00 -0.14 -0.16 31 1 -0.04 0.11 -0.03 -0.02 0.06 -0.01 -0.05 0.10 -0.02 32 1 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.01 0.00 33 1 0.05 -0.08 0.06 0.03 -0.04 0.03 0.09 -0.11 0.08 34 1 -0.01 0.00 0.13 0.00 0.01 0.06 -0.04 -0.01 0.18 7 8 9 A A A Frequencies -- 140.3683 201.6635 220.2731 Red. masses -- 2.1498 2.9489 1.4541 Frc consts -- 0.0250 0.0707 0.0416 IR Inten -- 2.3322 2.9597 0.2044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.05 -0.04 -0.01 -0.03 0.01 0.01 -0.04 2 6 -0.00 -0.03 0.02 -0.08 -0.01 -0.00 0.01 -0.02 0.01 3 6 -0.01 0.02 0.10 -0.06 0.02 0.02 0.01 -0.02 0.02 4 6 0.01 0.02 0.01 -0.04 -0.01 -0.04 0.01 -0.02 -0.01 5 6 -0.00 0.02 0.02 0.01 -0.02 -0.04 -0.01 -0.01 -0.03 6 6 -0.02 0.01 -0.00 -0.03 -0.03 -0.03 0.01 -0.01 -0.04 7 6 0.03 -0.01 -0.00 -0.07 0.01 -0.02 0.01 0.04 -0.02 8 1 0.07 -0.03 0.00 -0.16 0.05 -0.03 -0.36 0.19 -0.05 9 1 0.03 0.01 0.03 -0.06 -0.04 -0.07 0.09 -0.30 -0.16 10 1 0.02 -0.02 -0.05 -0.03 0.05 0.06 0.28 0.25 0.17 11 6 -0.08 0.04 -0.01 -0.05 -0.06 0.01 0.10 -0.05 -0.00 12 1 -0.14 0.06 -0.00 0.04 -0.12 -0.01 0.42 -0.14 -0.03 13 1 -0.07 0.04 -0.08 -0.11 -0.12 0.09 -0.04 -0.17 0.26 14 1 -0.07 0.04 0.04 -0.10 0.02 -0.02 -0.01 0.11 -0.21 15 6 -0.00 0.03 -0.01 0.02 0.02 0.03 -0.03 0.01 0.05 16 6 0.02 -0.10 0.17 0.09 0.07 0.10 -0.03 0.03 0.04 17 6 0.02 -0.04 0.05 0.12 0.05 0.04 -0.03 0.02 0.02 18 6 -0.03 0.01 -0.07 0.04 -0.02 -0.03 -0.09 -0.03 -0.01 19 1 -0.09 0.12 -0.06 -0.03 -0.00 -0.02 -0.14 -0.02 -0.00 20 1 -0.02 -0.02 -0.18 0.00 -0.02 -0.04 -0.14 -0.03 -0.01 21 1 -0.01 -0.02 -0.08 0.08 -0.07 -0.10 -0.05 -0.08 -0.06 22 8 0.04 0.00 -0.01 0.23 0.06 -0.00 -0.00 0.03 0.01 23 1 0.05 -0.22 0.33 0.12 0.06 0.10 -0.04 0.06 0.01 24 1 -0.02 0.16 -0.20 -0.07 0.03 0.05 -0.06 -0.01 0.09 25 6 0.04 -0.00 -0.15 -0.12 -0.06 -0.02 0.04 0.01 0.00 26 1 -0.01 -0.22 -0.42 -0.03 0.19 0.30 0.01 -0.07 -0.10 27 1 -0.05 -0.05 0.06 0.06 -0.11 -0.36 -0.02 0.03 0.11 28 1 0.24 0.26 -0.28 -0.50 -0.30 0.05 0.17 0.08 -0.01 29 1 -0.05 -0.04 0.19 -0.11 -0.02 0.09 -0.02 -0.03 0.04 30 1 0.03 0.12 0.15 -0.03 0.09 0.06 0.02 0.01 0.03 31 1 0.01 -0.09 0.02 -0.10 -0.04 -0.01 -0.00 -0.05 0.00 32 1 -0.00 -0.03 0.02 -0.08 -0.00 0.03 0.01 -0.01 0.02 33 1 -0.08 0.08 -0.05 -0.05 0.01 -0.03 -0.01 0.06 -0.04 34 1 -0.00 -0.01 -0.12 -0.02 0.00 -0.04 0.02 -0.00 -0.09 10 11 12 A A A Frequencies -- 251.9489 262.6178 265.2721 Red. masses -- 1.6469 1.9481 1.2074 Frc consts -- 0.0616 0.0792 0.0501 IR Inten -- 0.2971 0.7488 0.3772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 0.01 0.03 -0.01 0.01 -0.00 -0.00 2 6 -0.11 0.00 0.05 -0.10 -0.03 0.13 0.00 0.01 -0.01 3 6 -0.04 -0.00 -0.03 0.04 -0.03 -0.05 -0.02 0.01 0.03 4 6 -0.04 0.00 0.00 0.03 0.00 -0.07 -0.01 -0.01 -0.01 5 6 -0.01 -0.01 -0.01 0.00 0.01 -0.04 -0.00 -0.01 -0.03 6 6 -0.01 -0.02 -0.02 0.02 0.00 -0.04 0.01 -0.01 -0.02 7 6 0.04 -0.02 -0.01 0.14 0.02 -0.01 -0.00 0.01 -0.02 8 1 0.01 -0.02 -0.01 0.28 -0.00 -0.03 0.46 -0.15 -0.01 9 1 0.07 -0.09 0.01 0.15 0.06 0.13 -0.11 0.46 0.16 10 1 0.10 0.01 -0.02 0.13 -0.01 -0.10 -0.37 -0.28 -0.20 11 6 -0.04 -0.06 0.02 -0.02 -0.04 0.02 0.07 -0.05 0.01 12 1 -0.15 -0.09 0.01 -0.09 -0.08 -0.00 0.27 -0.13 -0.01 13 1 0.01 -0.01 -0.02 -0.01 -0.03 0.00 -0.02 -0.12 0.20 14 1 0.00 -0.11 0.13 -0.01 -0.04 0.10 -0.00 0.05 -0.10 15 6 0.01 -0.02 -0.00 -0.02 0.03 -0.03 -0.02 0.01 -0.00 16 6 0.03 0.06 -0.06 -0.01 -0.02 0.04 -0.00 0.03 0.01 17 6 0.05 0.03 -0.03 -0.03 -0.00 0.03 -0.01 0.03 0.01 18 6 0.07 0.01 0.01 -0.07 -0.01 -0.01 -0.05 -0.01 -0.00 19 1 0.11 -0.01 0.00 -0.12 -0.00 -0.00 -0.08 -0.02 0.00 20 1 0.06 0.02 0.03 -0.08 -0.02 -0.02 -0.09 -0.01 0.01 21 1 0.06 0.02 0.04 -0.05 -0.04 -0.05 -0.02 -0.05 -0.04 22 8 0.08 -0.00 0.00 -0.04 0.01 0.01 0.02 0.02 0.02 23 1 0.03 0.08 -0.10 -0.01 -0.06 0.09 0.01 0.04 -0.00 24 1 -0.00 -0.05 0.06 -0.03 0.07 -0.09 -0.04 0.00 0.02 25 6 -0.02 0.03 0.06 0.05 0.03 0.01 -0.01 -0.00 0.01 26 1 -0.17 -0.20 -0.29 0.13 0.21 0.25 -0.04 -0.06 -0.08 27 1 -0.23 0.08 0.46 0.14 0.08 -0.21 -0.06 0.01 0.11 28 1 0.42 0.26 0.02 -0.15 -0.17 0.10 0.10 0.06 -0.00 29 1 -0.02 0.04 -0.10 0.06 0.04 -0.17 -0.06 -0.02 0.08 30 1 -0.02 -0.10 -0.05 0.14 -0.20 -0.06 -0.02 0.07 0.05 31 1 -0.24 -0.02 0.02 -0.36 -0.06 0.06 0.04 -0.00 -0.00 32 1 -0.10 0.01 0.19 -0.08 -0.04 0.39 -0.00 0.02 -0.04 33 1 -0.04 0.09 -0.01 0.03 0.14 0.00 0.03 -0.02 0.00 34 1 0.00 0.03 -0.06 0.02 0.01 -0.07 0.01 0.01 0.02 13 14 15 A A A Frequencies -- 286.8529 311.5809 331.2432 Red. masses -- 1.5499 2.0189 2.6156 Frc consts -- 0.0751 0.1155 0.1691 IR Inten -- 0.0829 1.2126 1.7038 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.01 0.01 -0.02 -0.03 -0.05 0.07 -0.09 2 6 0.01 -0.03 0.02 -0.03 -0.06 0.05 -0.04 0.02 -0.01 3 6 0.00 -0.02 0.02 0.01 -0.05 -0.00 0.02 0.06 -0.01 4 6 0.01 -0.02 -0.03 -0.01 -0.01 0.01 0.03 0.06 -0.03 5 6 0.00 -0.02 -0.04 -0.00 -0.00 0.02 0.01 0.05 0.03 6 6 0.02 0.01 -0.04 0.00 0.02 -0.02 -0.02 0.01 -0.01 7 6 -0.07 0.12 -0.01 0.02 0.15 0.03 -0.11 -0.08 -0.06 8 1 -0.05 0.18 -0.07 0.14 0.22 -0.06 -0.11 -0.20 0.04 9 1 -0.10 0.22 -0.03 -0.01 0.29 0.14 -0.14 -0.01 -0.17 10 1 -0.15 0.08 0.10 -0.08 0.10 0.10 -0.20 -0.15 -0.13 11 6 0.06 -0.02 -0.04 -0.06 0.10 -0.08 0.03 -0.10 0.08 12 1 -0.40 0.06 -0.03 0.28 0.14 -0.05 0.07 -0.25 0.02 13 1 0.35 0.25 -0.34 -0.27 -0.11 0.06 0.04 -0.07 0.24 14 1 0.27 -0.35 0.22 -0.21 0.34 -0.32 0.04 -0.11 0.11 15 6 0.00 -0.06 0.07 0.02 -0.07 0.11 0.04 -0.05 0.16 16 6 0.00 -0.00 0.03 -0.01 -0.03 0.00 -0.02 -0.06 0.05 17 6 -0.01 0.01 0.03 0.01 -0.05 -0.03 -0.00 -0.08 -0.01 18 6 -0.05 -0.01 -0.01 0.09 0.02 0.00 0.08 0.03 0.00 19 1 -0.09 0.00 0.00 0.15 0.03 -0.01 0.13 0.06 -0.01 20 1 -0.07 -0.01 -0.02 0.17 0.02 -0.01 0.20 0.02 -0.04 21 1 -0.02 -0.04 -0.05 0.03 0.11 0.07 0.01 0.14 0.06 22 8 0.00 0.03 -0.01 -0.01 -0.03 -0.05 -0.05 -0.03 -0.07 23 1 0.00 0.06 -0.06 -0.06 0.05 -0.10 -0.11 0.04 -0.07 24 1 0.00 -0.14 0.19 0.03 -0.14 0.23 0.11 -0.15 0.29 25 6 0.01 -0.02 0.01 -0.03 -0.03 -0.01 0.08 0.11 -0.02 26 1 -0.01 -0.03 -0.02 -0.05 -0.04 -0.04 0.17 0.15 0.10 27 1 -0.01 -0.01 0.05 -0.03 -0.07 0.02 0.12 0.17 -0.15 28 1 0.07 -0.01 0.02 -0.02 -0.00 -0.02 -0.01 0.03 0.00 29 1 -0.03 -0.04 0.06 0.04 -0.03 -0.03 0.01 0.05 0.02 30 1 0.04 0.02 0.05 0.04 -0.11 -0.01 0.06 0.08 0.01 31 1 -0.01 -0.05 0.02 -0.12 -0.09 0.02 -0.11 -0.02 -0.03 32 1 0.00 -0.01 0.05 -0.03 -0.05 0.14 -0.03 -0.01 0.07 33 1 0.04 0.01 -0.01 0.01 0.03 -0.02 -0.17 0.17 -0.11 34 1 0.00 -0.02 -0.02 -0.01 -0.05 -0.07 0.03 0.06 -0.23 16 17 18 A A A Frequencies -- 369.7182 378.7398 406.6540 Red. masses -- 2.6083 1.9990 2.6505 Frc consts -- 0.2101 0.1689 0.2582 IR Inten -- 0.7188 1.2894 2.3275 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.00 0.06 -0.07 0.11 0.06 -0.10 0.03 2 6 -0.04 -0.02 -0.05 -0.00 0.03 -0.03 -0.01 -0.07 -0.01 3 6 -0.10 -0.08 -0.02 -0.07 0.03 0.04 -0.02 -0.05 0.01 4 6 -0.11 -0.03 0.03 -0.03 0.01 -0.11 -0.09 0.11 0.21 5 6 -0.10 -0.04 0.01 0.00 -0.01 -0.07 -0.02 0.07 0.04 6 6 -0.06 -0.01 0.05 0.02 -0.01 -0.04 0.02 0.02 -0.09 7 6 0.04 0.01 0.09 0.06 -0.01 -0.03 0.05 0.05 -0.10 8 1 0.13 0.04 0.04 0.03 0.02 -0.05 0.03 0.07 -0.12 9 1 0.05 0.01 0.21 0.10 -0.10 0.01 0.06 0.01 -0.07 10 1 0.06 0.02 0.06 0.15 0.05 -0.04 0.09 0.07 -0.09 11 6 0.12 0.05 -0.04 -0.10 -0.02 -0.01 0.04 -0.10 0.00 12 1 0.17 0.18 0.01 -0.11 -0.06 -0.03 -0.03 -0.24 -0.06 13 1 0.22 0.15 -0.06 -0.19 -0.11 -0.02 0.11 -0.01 0.09 14 1 0.17 -0.09 -0.20 -0.15 0.09 0.06 0.09 -0.17 0.12 15 6 -0.06 -0.05 -0.04 0.00 -0.07 0.06 0.00 0.06 0.02 16 6 0.00 -0.02 0.02 0.01 -0.02 0.02 -0.03 0.01 0.02 17 6 0.03 0.00 0.01 0.00 -0.02 0.02 -0.01 -0.02 -0.01 18 6 0.04 0.01 0.00 -0.00 -0.00 -0.01 0.03 0.01 0.01 19 1 0.06 0.02 0.00 -0.03 0.02 -0.00 0.07 0.01 -0.00 20 1 0.07 0.01 -0.01 0.02 -0.01 -0.03 0.06 0.01 0.00 21 1 0.02 0.04 0.02 -0.00 0.01 -0.03 -0.01 0.05 0.05 22 8 0.08 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.02 -0.01 23 1 0.08 -0.05 0.05 0.00 0.05 -0.08 -0.06 -0.00 0.05 24 1 -0.09 -0.03 -0.07 -0.02 -0.14 0.17 0.04 0.06 -0.01 25 6 0.13 0.14 -0.02 0.04 0.11 0.00 -0.08 0.08 -0.07 26 1 0.39 0.10 0.16 0.09 0.13 0.06 0.03 -0.05 -0.11 27 1 0.15 0.37 -0.22 -0.00 0.25 0.01 0.02 -0.06 -0.21 28 1 0.08 0.09 0.00 0.14 0.02 0.08 -0.29 0.25 -0.24 29 1 -0.06 -0.05 -0.07 -0.20 -0.08 0.23 0.23 0.03 -0.11 30 1 -0.17 -0.12 -0.06 -0.01 0.28 0.14 -0.13 -0.23 -0.10 31 1 0.07 0.00 -0.02 0.09 0.08 -0.01 -0.01 -0.07 -0.01 32 1 -0.05 -0.00 -0.17 -0.02 0.08 -0.11 -0.02 -0.03 0.00 33 1 -0.14 -0.01 -0.02 0.29 -0.29 0.14 0.28 -0.24 0.07 34 1 -0.07 -0.02 -0.04 -0.04 -0.01 0.40 -0.07 -0.10 0.25 19 20 21 A A A Frequencies -- 422.8173 450.7564 484.5573 Red. masses -- 2.4960 3.2816 3.5135 Frc consts -- 0.2629 0.3928 0.4861 IR Inten -- 1.5115 2.4414 4.5722 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 -0.01 0.02 -0.09 -0.07 0.10 0.02 -0.02 2 6 0.03 0.10 0.04 -0.08 -0.11 -0.05 0.13 -0.09 0.07 3 6 -0.04 -0.02 -0.02 -0.01 -0.00 -0.01 -0.01 -0.17 0.02 4 6 -0.05 -0.06 0.16 -0.04 0.11 -0.01 -0.07 -0.01 -0.11 5 6 -0.00 -0.07 0.02 0.07 0.06 0.03 -0.09 0.02 -0.07 6 6 0.06 0.01 -0.04 0.04 0.01 0.07 0.04 0.17 0.03 7 6 -0.06 0.03 -0.07 -0.03 -0.04 0.07 -0.01 -0.03 -0.09 8 1 -0.10 0.03 -0.05 -0.08 -0.09 0.13 -0.08 -0.24 0.11 9 1 -0.09 0.11 -0.18 -0.04 -0.04 -0.03 -0.01 -0.07 -0.26 10 1 -0.14 -0.02 0.01 -0.05 -0.06 0.06 -0.02 -0.07 -0.28 11 6 -0.12 -0.00 0.01 0.03 0.07 0.04 0.01 0.14 0.18 12 1 -0.12 -0.08 -0.02 0.11 0.15 0.07 -0.04 0.02 0.12 13 1 -0.26 -0.15 0.02 0.00 0.05 0.03 -0.01 0.13 0.23 14 1 -0.20 0.18 0.11 0.01 0.08 -0.07 0.01 0.18 0.30 15 6 0.01 -0.12 -0.03 0.13 -0.11 -0.03 -0.09 -0.06 -0.02 16 6 0.06 -0.04 -0.04 0.13 -0.07 -0.08 -0.04 -0.00 0.00 17 6 0.02 0.05 0.02 0.05 0.06 0.04 -0.01 -0.00 0.02 18 6 -0.05 -0.02 -0.01 -0.08 -0.05 -0.03 0.00 0.03 0.02 19 1 -0.12 -0.04 0.00 -0.28 -0.06 -0.00 0.04 0.04 0.01 20 1 -0.15 -0.02 0.01 -0.28 -0.05 -0.01 0.07 0.02 0.00 21 1 0.02 -0.13 -0.09 0.07 -0.27 -0.22 -0.04 0.09 0.06 22 8 -0.00 0.04 0.04 -0.08 0.08 0.06 0.08 -0.00 -0.02 23 1 0.16 -0.04 -0.05 0.23 -0.03 -0.14 0.01 0.02 -0.04 24 1 -0.01 -0.11 -0.03 0.23 -0.17 0.02 -0.13 -0.08 0.03 25 6 0.11 -0.01 -0.00 -0.09 0.13 -0.02 -0.08 0.03 -0.01 26 1 0.32 -0.13 0.05 -0.12 0.13 -0.05 -0.16 0.09 -0.01 27 1 0.16 0.08 -0.16 -0.10 0.10 0.01 -0.12 0.04 0.06 28 1 0.02 0.09 -0.09 -0.08 0.14 -0.02 -0.01 -0.04 0.06 29 1 0.04 0.12 -0.24 0.10 -0.06 0.07 -0.00 -0.13 -0.06 30 1 -0.18 -0.25 -0.15 0.02 0.03 0.01 0.07 -0.25 0.03 31 1 0.04 0.10 0.04 -0.21 -0.19 -0.09 0.21 -0.15 0.08 32 1 0.01 0.16 0.01 -0.08 -0.07 0.12 0.10 0.05 -0.02 33 1 0.05 0.17 -0.01 -0.07 -0.09 -0.10 0.04 0.12 -0.03 34 1 0.11 0.10 -0.07 0.06 -0.08 -0.11 0.01 -0.12 -0.16 22 23 24 A A A Frequencies -- 505.6408 576.6012 583.7132 Red. masses -- 2.4860 2.6491 2.4911 Frc consts -- 0.3745 0.5189 0.5001 IR Inten -- 0.4772 1.3460 1.5460 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.04 -0.08 0.09 0.00 -0.02 0.01 0.04 0.03 2 6 -0.07 -0.01 -0.05 0.04 0.02 0.03 0.12 0.01 0.11 3 6 -0.09 -0.03 -0.02 -0.01 -0.01 0.01 0.02 -0.03 0.02 4 6 -0.04 -0.04 -0.04 -0.03 0.03 0.03 -0.04 0.04 -0.07 5 6 0.03 -0.04 0.09 0.02 -0.01 -0.09 0.00 0.00 -0.01 6 6 0.14 -0.05 0.03 0.06 -0.10 0.04 0.01 -0.09 0.00 7 6 -0.05 0.00 0.03 -0.02 -0.05 0.11 -0.01 -0.03 0.06 8 1 -0.17 0.01 0.06 -0.05 -0.01 0.08 0.01 0.06 -0.01 9 1 -0.11 0.12 -0.18 -0.04 0.01 0.06 -0.02 0.02 0.11 10 1 -0.18 -0.07 0.20 -0.08 -0.08 0.21 -0.03 -0.02 0.16 11 6 0.02 0.02 0.02 -0.02 -0.04 -0.05 -0.03 -0.10 -0.10 12 1 -0.06 0.09 0.04 -0.05 0.09 -0.00 -0.04 -0.04 -0.07 13 1 -0.03 -0.04 -0.12 -0.08 -0.12 -0.21 -0.06 -0.14 -0.17 14 1 -0.01 0.09 0.08 -0.06 0.03 -0.07 -0.05 -0.06 -0.10 15 6 -0.02 0.11 0.02 -0.02 0.07 -0.05 0.00 -0.02 0.05 16 6 -0.05 0.05 0.04 -0.04 0.06 -0.04 0.01 -0.02 0.05 17 6 -0.04 0.02 -0.09 -0.00 -0.16 0.18 -0.01 0.09 -0.12 18 6 0.01 0.01 0.01 -0.02 0.01 0.03 0.01 -0.00 -0.02 19 1 0.19 -0.06 -0.02 -0.31 0.28 0.08 0.23 -0.17 -0.05 20 1 -0.01 0.03 0.09 0.34 -0.06 -0.27 -0.19 0.05 0.18 21 1 -0.03 0.03 0.14 -0.09 0.23 -0.13 0.04 -0.11 0.11 22 8 -0.00 -0.06 0.01 0.02 0.03 -0.08 -0.01 -0.03 0.04 23 1 -0.11 -0.09 0.23 -0.09 0.18 -0.19 0.01 -0.08 0.13 24 1 -0.07 0.26 -0.20 -0.06 -0.04 0.12 -0.02 0.04 -0.04 25 6 0.03 0.02 -0.00 -0.05 0.06 -0.01 -0.10 0.13 -0.04 26 1 0.10 0.02 0.06 -0.04 0.03 -0.04 -0.13 0.17 -0.03 27 1 0.00 0.14 -0.03 -0.05 0.05 -0.01 -0.12 0.14 -0.01 28 1 0.08 -0.03 0.04 -0.05 0.10 -0.04 -0.08 0.08 -0.00 29 1 -0.17 -0.11 0.11 0.07 0.06 -0.09 0.04 0.06 -0.12 30 1 -0.07 0.14 0.04 -0.03 -0.13 -0.04 0.10 -0.20 0.00 31 1 -0.27 -0.14 -0.11 0.06 -0.01 0.03 0.36 0.07 0.17 32 1 -0.10 0.16 0.20 0.02 0.09 0.01 0.10 0.02 -0.17 33 1 0.15 -0.07 -0.09 -0.04 0.12 -0.04 -0.14 0.28 0.02 34 1 0.23 0.03 -0.03 0.21 0.03 -0.16 0.13 -0.01 -0.24 25 26 27 A A A Frequencies -- 593.1429 664.3179 711.0138 Red. masses -- 4.2231 3.7601 3.2512 Frc consts -- 0.8754 0.9777 0.9684 IR Inten -- 28.7187 1.1374 0.3513 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 -0.02 0.02 0.03 -0.09 -0.01 0.05 2 6 -0.01 0.01 -0.03 0.03 -0.00 0.05 -0.09 -0.02 0.01 3 6 0.10 0.10 -0.01 -0.04 -0.07 -0.02 -0.15 -0.10 0.02 4 6 0.05 0.05 0.03 -0.01 -0.03 -0.15 -0.00 0.00 -0.00 5 6 -0.00 0.02 0.03 -0.03 0.02 0.38 0.17 0.00 -0.10 6 6 0.01 -0.03 0.01 -0.01 0.01 -0.03 0.04 -0.01 0.01 7 6 -0.01 -0.01 0.03 0.01 0.06 -0.10 0.02 0.02 -0.05 8 1 -0.02 0.01 0.02 -0.00 0.15 -0.18 0.02 0.00 -0.04 9 1 -0.01 0.01 0.02 -0.01 0.12 -0.09 0.02 -0.00 -0.06 10 1 -0.02 -0.02 0.08 -0.02 0.06 0.02 0.03 0.02 -0.08 11 6 -0.01 -0.02 -0.03 -0.01 -0.07 -0.05 0.01 0.04 0.04 12 1 0.02 0.00 -0.02 0.02 -0.20 -0.11 -0.01 0.06 0.05 13 1 -0.03 -0.05 -0.04 0.02 -0.02 0.09 -0.02 0.01 0.01 14 1 -0.03 -0.01 -0.06 0.01 -0.11 -0.02 -0.01 0.08 0.07 15 6 -0.03 -0.15 -0.05 0.06 0.02 -0.03 0.19 0.12 0.05 16 6 -0.07 -0.15 -0.07 0.00 -0.00 -0.14 0.06 -0.02 0.01 17 6 -0.15 0.04 -0.04 0.02 -0.05 0.10 -0.05 -0.03 -0.04 18 6 -0.19 0.16 0.14 -0.03 0.01 0.04 -0.13 0.08 0.07 19 1 0.06 0.08 0.10 -0.28 0.18 0.08 -0.04 0.05 0.06 20 1 -0.14 0.18 0.22 0.12 -0.04 -0.15 -0.11 0.09 0.11 21 1 -0.32 0.30 0.37 -0.02 0.08 -0.12 -0.19 0.15 0.18 22 8 0.25 -0.04 -0.04 0.03 0.03 -0.01 0.02 -0.06 -0.04 23 1 0.08 -0.15 -0.10 0.08 -0.15 0.04 -0.07 0.03 -0.03 24 1 0.11 -0.16 -0.08 0.25 0.12 -0.26 0.24 0.08 0.09 25 6 -0.01 0.03 -0.00 -0.02 0.02 -0.02 0.03 -0.04 0.01 26 1 -0.05 0.04 -0.02 -0.07 0.12 0.04 0.06 -0.05 0.02 27 1 0.02 -0.06 -0.01 -0.09 0.13 0.06 0.02 0.00 0.01 28 1 -0.07 0.04 -0.03 0.10 -0.13 0.11 0.07 -0.04 0.02 29 1 0.11 0.05 0.08 -0.18 -0.10 0.04 -0.06 0.00 -0.13 30 1 0.09 0.17 0.01 0.10 0.02 0.08 -0.13 -0.27 -0.03 31 1 -0.20 -0.02 -0.07 0.20 0.06 0.10 0.34 0.07 0.11 32 1 0.02 -0.07 0.19 0.01 0.02 -0.15 -0.13 0.03 -0.46 33 1 0.05 -0.09 -0.02 -0.01 0.12 0.05 -0.19 0.14 0.04 34 1 0.03 0.02 0.06 -0.03 -0.03 -0.05 0.01 -0.00 -0.11 28 29 30 A A A Frequencies -- 804.2802 853.4355 870.2493 Red. masses -- 2.5980 2.0691 1.5701 Frc consts -- 0.9902 0.8879 0.7006 IR Inten -- 2.9329 2.0122 1.9188 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 -0.08 0.01 0.01 0.01 0.03 -0.03 0.09 2 6 0.03 0.04 0.00 0.12 0.02 0.02 0.02 -0.00 -0.00 3 6 -0.10 -0.09 0.03 0.02 -0.03 -0.08 -0.02 -0.06 -0.10 4 6 0.02 0.03 -0.03 -0.06 -0.05 0.04 -0.00 0.01 0.04 5 6 -0.04 0.12 0.01 0.03 -0.06 -0.05 -0.02 0.04 0.01 6 6 -0.11 0.10 -0.03 -0.09 0.05 -0.01 0.00 -0.02 0.03 7 6 -0.05 -0.04 0.13 -0.04 0.00 0.02 0.00 0.02 -0.05 8 1 0.01 -0.13 0.20 0.07 -0.04 0.04 0.04 0.04 -0.08 9 1 -0.00 -0.16 0.24 0.02 -0.12 0.19 0.01 0.00 0.01 10 1 0.05 -0.00 -0.05 0.09 0.06 -0.16 0.03 0.04 -0.05 11 6 -0.05 -0.06 -0.09 -0.02 0.00 -0.02 0.00 -0.01 0.00 12 1 0.06 -0.20 -0.14 0.03 -0.07 -0.04 -0.01 0.02 0.02 13 1 0.07 0.09 0.13 0.05 0.10 0.10 -0.02 -0.04 -0.04 14 1 0.04 -0.24 -0.17 0.02 -0.10 -0.06 -0.01 0.00 -0.00 15 6 0.05 0.06 -0.02 0.08 -0.01 0.07 -0.01 0.06 -0.06 16 6 0.01 -0.08 0.02 0.09 0.09 -0.04 -0.03 -0.08 0.05 17 6 0.01 0.01 -0.01 0.01 -0.04 -0.03 0.00 0.01 0.01 18 6 -0.01 0.02 0.00 -0.06 0.02 0.05 0.02 0.01 -0.02 19 1 0.02 -0.05 -0.00 -0.11 0.09 0.05 0.06 -0.07 -0.03 20 1 -0.12 0.04 0.07 0.03 0.00 -0.03 -0.09 0.03 0.06 21 1 0.03 -0.06 0.01 -0.10 0.11 0.04 0.06 -0.07 -0.01 22 8 0.01 0.01 0.00 -0.03 -0.05 -0.03 0.01 0.02 0.01 23 1 -0.04 0.09 -0.19 0.12 -0.16 0.30 -0.10 0.21 -0.34 24 1 0.23 -0.10 0.16 0.00 0.14 -0.13 0.08 -0.11 0.16 25 6 0.06 -0.08 0.01 -0.04 0.03 0.01 0.01 -0.00 0.02 26 1 -0.04 -0.00 0.01 0.12 -0.10 0.01 0.01 -0.06 -0.03 27 1 0.06 -0.16 0.07 -0.03 0.13 -0.08 0.05 -0.09 -0.02 28 1 0.06 -0.14 0.05 -0.05 0.15 -0.07 -0.07 0.08 -0.05 29 1 -0.09 -0.02 -0.08 -0.18 -0.18 0.17 -0.15 -0.28 0.24 30 1 -0.10 -0.18 0.00 -0.05 0.32 0.00 -0.07 0.37 0.01 31 1 -0.03 -0.15 -0.03 -0.26 0.07 -0.06 -0.13 0.26 -0.01 32 1 -0.03 0.33 0.11 0.14 0.01 0.38 0.02 0.03 0.09 33 1 0.27 -0.12 -0.06 -0.04 0.04 -0.00 -0.24 0.27 0.05 34 1 -0.03 0.02 0.12 -0.09 -0.12 -0.09 0.16 -0.11 -0.30 31 32 33 A A A Frequencies -- 889.7574 907.6947 940.6317 Red. masses -- 2.1330 2.2074 2.2207 Frc consts -- 0.9949 1.0715 1.1576 IR Inten -- 2.6031 0.3518 21.2334 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.06 -0.09 0.17 -0.00 0.05 -0.04 0.03 2 6 0.08 0.02 0.05 -0.00 -0.03 -0.05 -0.06 0.00 -0.02 3 6 -0.01 0.13 0.04 0.07 -0.10 -0.00 -0.01 -0.01 0.01 4 6 -0.04 -0.06 -0.02 -0.01 -0.05 0.01 0.03 0.05 -0.00 5 6 0.01 -0.06 0.06 -0.01 -0.05 0.06 -0.04 0.05 0.05 6 6 -0.06 -0.06 0.02 0.06 0.03 -0.03 -0.00 0.03 0.06 7 6 -0.00 0.01 -0.07 0.02 -0.02 0.05 0.01 0.04 -0.02 8 1 0.05 0.10 -0.17 -0.10 -0.03 0.09 -0.01 -0.08 0.09 9 1 0.01 0.01 0.05 -0.03 0.08 -0.13 0.02 -0.02 -0.09 10 1 0.04 0.05 -0.04 -0.10 -0.09 0.17 0.01 0.03 -0.15 11 6 -0.02 0.03 0.06 0.02 -0.01 -0.04 -0.02 -0.05 -0.02 12 1 0.09 0.13 0.10 -0.09 -0.12 -0.09 0.04 0.04 0.02 13 1 0.08 0.13 0.08 -0.09 -0.12 -0.04 0.02 -0.01 -0.05 14 1 0.03 -0.10 -0.12 -0.03 0.14 0.16 -0.01 -0.11 -0.15 15 6 0.02 0.07 -0.08 0.01 0.05 -0.08 -0.05 -0.09 -0.06 16 6 0.06 -0.02 0.09 0.08 0.00 0.09 0.16 0.13 0.08 17 6 0.01 -0.02 -0.02 0.02 -0.03 -0.02 -0.04 -0.03 -0.02 18 6 -0.03 0.03 0.00 -0.04 0.03 0.00 -0.07 -0.05 -0.03 19 1 0.06 -0.05 -0.01 0.05 -0.03 -0.01 0.24 0.00 -0.07 20 1 -0.10 0.05 0.09 -0.08 0.05 0.08 0.24 -0.04 -0.02 21 1 -0.04 0.01 0.07 -0.06 0.03 0.08 -0.28 0.26 0.24 22 8 -0.02 -0.02 -0.02 -0.02 -0.03 -0.03 -0.04 -0.04 -0.02 23 1 -0.00 0.32 -0.35 0.05 0.32 -0.32 0.44 0.15 0.02 24 1 -0.01 -0.11 0.20 -0.04 -0.07 0.14 -0.19 -0.11 0.03 25 6 -0.04 -0.00 -0.03 -0.05 0.04 -0.01 0.05 -0.01 0.00 26 1 0.10 -0.01 0.08 -0.00 -0.01 -0.01 -0.15 0.09 -0.04 27 1 -0.13 0.31 -0.04 -0.06 0.11 -0.04 0.07 -0.21 0.09 28 1 0.17 -0.07 0.07 -0.03 0.09 -0.03 -0.04 -0.07 0.02 29 1 0.00 0.30 -0.22 0.05 -0.20 0.14 0.09 -0.02 0.03 30 1 -0.07 -0.14 -0.07 0.10 0.05 0.06 0.00 -0.02 0.01 31 1 -0.02 -0.12 0.02 -0.10 -0.08 -0.08 0.04 0.07 0.01 32 1 0.10 0.01 0.21 0.04 -0.19 0.03 -0.08 0.11 -0.12 33 1 -0.01 -0.17 -0.07 0.19 -0.09 0.04 -0.10 0.10 0.01 34 1 -0.03 -0.12 -0.03 -0.23 0.23 0.35 0.17 -0.01 -0.12 34 35 36 A A A Frequencies -- 948.3870 955.8601 978.2099 Red. masses -- 1.5825 2.1072 2.2620 Frc consts -- 0.8386 1.1343 1.2753 IR Inten -- 0.7625 2.2148 42.1325 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.00 -0.03 -0.09 0.02 0.02 -0.03 0.02 2 6 -0.03 -0.00 0.01 0.01 -0.07 0.06 -0.03 -0.01 -0.00 3 6 -0.00 0.01 -0.02 -0.03 0.13 -0.05 0.01 0.03 -0.00 4 6 0.02 0.01 0.00 -0.07 0.01 -0.01 -0.01 0.03 -0.00 5 6 -0.00 0.01 0.02 0.01 0.02 0.01 -0.10 0.04 0.00 6 6 -0.02 -0.04 -0.12 0.08 0.13 -0.04 0.02 -0.00 0.00 7 6 -0.04 -0.11 0.03 0.03 0.01 0.10 0.01 -0.01 -0.00 8 1 0.10 0.27 -0.33 -0.12 -0.21 0.33 -0.02 0.01 -0.00 9 1 -0.04 0.01 0.37 -0.00 0.00 -0.19 -0.00 0.04 -0.05 10 1 0.02 -0.01 0.38 -0.07 -0.08 -0.01 -0.04 -0.03 0.07 11 6 0.02 0.12 0.01 0.03 -0.01 -0.09 0.02 -0.00 -0.00 12 1 -0.05 -0.31 -0.17 -0.09 -0.30 -0.22 -0.03 -0.01 -0.01 13 1 0.02 0.15 0.33 -0.06 -0.09 0.03 -0.02 -0.05 -0.04 14 1 0.07 0.09 0.32 0.00 0.10 0.19 -0.01 0.04 0.04 15 6 -0.01 -0.02 -0.01 -0.01 -0.00 -0.01 -0.05 -0.02 -0.01 16 6 0.03 0.02 0.02 0.00 -0.00 0.01 0.05 0.05 0.02 17 6 -0.01 -0.00 -0.00 -0.01 0.00 0.01 0.15 -0.06 -0.07 18 6 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.15 0.11 19 1 0.06 -0.00 -0.02 0.06 -0.01 -0.02 -0.48 0.07 0.19 20 1 0.06 -0.01 -0.01 0.05 -0.01 -0.01 -0.49 0.13 0.11 21 1 -0.06 0.06 0.05 -0.03 0.03 0.03 0.26 -0.25 -0.23 22 8 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.04 -0.10 -0.07 23 1 0.09 0.04 -0.02 0.01 0.06 -0.07 -0.06 -0.03 0.14 24 1 -0.04 -0.02 -0.00 -0.01 0.01 -0.03 -0.17 -0.06 0.09 25 6 0.01 0.00 0.01 0.00 -0.08 0.01 0.04 -0.02 -0.00 26 1 -0.02 0.00 -0.02 0.23 -0.16 0.11 -0.07 0.06 -0.01 27 1 0.03 -0.06 0.01 -0.04 0.20 -0.07 0.04 -0.12 0.06 28 1 -0.03 0.02 -0.01 0.16 -0.05 0.03 0.00 -0.09 0.03 29 1 -0.00 -0.01 0.02 -0.06 0.14 -0.06 0.05 0.03 0.00 30 1 0.04 0.04 0.01 -0.07 0.13 -0.07 -0.00 0.02 -0.01 31 1 0.08 0.09 0.05 0.11 0.06 0.09 0.04 0.06 0.02 32 1 -0.04 0.01 -0.12 0.04 -0.23 -0.07 -0.03 -0.02 -0.07 33 1 0.06 0.12 0.02 -0.03 0.11 0.04 -0.02 0.07 0.02 34 1 0.07 -0.04 -0.09 -0.15 -0.28 -0.19 0.08 -0.03 -0.08 37 38 39 A A A Frequencies -- 1001.5330 1014.9306 1026.5920 Red. masses -- 1.5389 1.4519 1.2761 Frc consts -- 0.9095 0.8812 0.7924 IR Inten -- 2.7099 1.0337 18.9267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 -0.01 -0.02 -0.03 -0.08 0.02 0.03 0.01 2 6 0.11 0.04 0.02 -0.01 0.02 0.09 -0.00 -0.03 0.00 3 6 -0.08 -0.02 0.01 -0.02 0.00 -0.07 0.02 0.00 -0.02 4 6 0.02 0.03 0.00 0.03 -0.01 -0.01 -0.04 0.01 0.01 5 6 -0.04 0.04 -0.01 -0.01 -0.00 0.00 -0.04 0.03 -0.02 6 6 0.03 -0.02 0.01 -0.01 -0.02 -0.04 -0.00 -0.02 -0.01 7 6 0.04 -0.03 -0.01 0.06 -0.01 0.03 0.03 -0.02 -0.01 8 1 -0.05 0.10 -0.10 -0.14 -0.03 0.10 -0.06 0.04 -0.03 9 1 -0.01 0.12 -0.10 -0.01 0.12 -0.28 -0.01 0.09 -0.12 10 1 -0.07 -0.07 0.23 -0.14 -0.12 0.17 -0.07 -0.07 0.16 11 6 0.06 -0.00 -0.00 -0.04 0.00 0.05 -0.03 0.00 0.02 12 1 -0.10 -0.01 -0.01 0.12 0.18 0.13 0.06 0.07 0.06 13 1 -0.10 -0.18 -0.13 0.10 0.14 0.03 0.04 0.07 0.04 14 1 -0.03 0.20 0.17 0.02 -0.16 -0.22 0.01 -0.11 -0.12 15 6 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.02 0.05 -0.04 16 6 0.02 0.01 -0.01 0.01 0.00 0.01 -0.00 0.02 -0.04 17 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.03 18 6 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 -0.04 19 1 0.06 -0.01 -0.02 -0.01 0.01 0.00 0.15 -0.09 -0.06 20 1 0.04 -0.01 0.00 -0.00 0.00 -0.00 -0.03 0.04 0.09 21 1 -0.05 0.04 0.05 -0.00 0.00 -0.00 -0.04 -0.00 0.09 22 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 23 1 0.07 -0.09 0.11 0.03 0.05 -0.06 0.09 -0.34 0.42 24 1 0.06 -0.07 0.11 0.01 0.03 -0.05 0.14 -0.32 0.50 25 6 0.06 0.02 -0.02 0.01 0.04 0.07 -0.01 -0.04 -0.02 26 1 -0.23 0.19 -0.07 0.01 -0.14 -0.10 0.11 -0.04 0.08 27 1 0.07 -0.27 0.14 0.15 -0.22 -0.07 -0.07 0.15 -0.00 28 1 -0.06 -0.13 0.05 -0.24 0.28 -0.16 0.12 -0.09 0.05 29 1 -0.19 0.07 -0.11 -0.30 -0.01 -0.03 0.06 -0.05 0.07 30 1 -0.28 -0.00 -0.08 0.14 0.12 0.05 0.00 0.07 -0.01 31 1 -0.19 -0.04 -0.06 0.18 0.09 0.14 0.02 0.04 0.01 32 1 0.12 0.05 0.32 -0.01 0.00 -0.14 0.01 -0.11 -0.04 33 1 -0.13 -0.20 -0.04 0.27 -0.02 -0.01 0.11 0.09 0.04 34 1 -0.25 -0.15 0.00 -0.19 -0.11 0.05 0.04 0.06 0.03 40 41 42 A A A Frequencies -- 1042.7716 1050.2652 1059.4170 Red. masses -- 1.3785 2.0035 1.6869 Frc consts -- 0.8831 1.3021 1.1155 IR Inten -- 1.2467 13.2764 3.5096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 -0.01 -0.05 -0.01 -0.00 -0.03 -0.01 2 6 0.00 0.01 -0.02 -0.03 0.04 -0.00 -0.02 0.02 0.00 3 6 -0.00 -0.02 0.02 -0.01 -0.00 0.02 0.00 0.00 0.01 4 6 0.02 -0.01 0.05 0.08 -0.07 0.01 0.04 -0.04 -0.00 5 6 0.05 -0.04 -0.03 0.09 -0.11 0.04 0.03 -0.06 0.03 6 6 0.00 0.02 0.02 0.01 0.04 0.00 0.01 0.02 -0.00 7 6 0.07 -0.01 0.00 -0.02 0.04 0.02 -0.02 0.03 0.02 8 1 -0.14 0.02 0.04 0.01 -0.12 0.15 0.02 -0.08 0.09 9 1 -0.01 0.17 -0.29 0.02 -0.09 0.00 0.01 -0.07 0.03 10 1 -0.13 -0.11 0.21 0.04 0.05 -0.21 0.04 0.04 -0.15 11 6 -0.09 0.02 -0.03 -0.01 0.03 -0.05 0.01 0.01 -0.02 12 1 0.14 -0.15 -0.09 -0.02 -0.20 -0.14 -0.03 -0.09 -0.07 13 1 0.15 0.29 0.30 0.01 0.06 0.15 -0.02 -0.01 0.05 14 1 0.07 -0.29 -0.16 0.03 -0.02 0.09 0.01 0.03 0.07 15 6 -0.01 -0.02 0.01 -0.03 0.00 -0.05 -0.01 0.05 -0.08 16 6 -0.02 -0.01 0.01 -0.04 0.03 -0.03 -0.02 -0.03 0.03 17 6 -0.01 0.02 -0.02 0.01 -0.08 0.11 -0.02 0.09 -0.11 18 6 0.01 -0.01 0.02 0.01 0.08 -0.08 0.02 -0.06 0.09 19 1 -0.08 0.06 0.03 0.24 -0.28 -0.11 -0.29 0.27 0.13 20 1 0.04 -0.03 -0.07 -0.31 0.16 0.28 0.25 -0.15 -0.29 21 1 0.03 0.00 -0.06 0.08 -0.18 0.12 -0.00 0.12 -0.19 22 8 0.00 -0.00 0.00 0.00 0.01 -0.02 0.01 -0.02 0.02 23 1 -0.09 0.08 -0.09 -0.08 -0.13 0.18 -0.02 -0.15 0.20 24 1 -0.08 0.08 -0.11 -0.15 -0.13 0.20 -0.02 -0.33 0.50 25 6 0.01 0.02 -0.07 -0.00 0.09 0.00 -0.01 0.05 0.01 26 1 -0.19 0.27 0.02 -0.17 0.12 -0.11 -0.06 0.03 -0.06 27 1 -0.10 0.04 0.13 0.04 -0.13 0.03 0.03 -0.06 -0.00 28 1 0.11 -0.25 0.14 -0.18 0.11 -0.05 -0.11 0.10 -0.05 29 1 0.11 -0.05 0.05 -0.05 0.04 -0.05 -0.05 0.03 -0.03 30 1 -0.18 0.02 -0.05 0.00 -0.06 0.01 0.03 -0.03 0.01 31 1 -0.09 0.14 -0.03 -0.00 0.05 0.00 0.02 0.02 0.01 32 1 0.01 -0.01 0.05 -0.05 0.12 -0.03 -0.03 0.05 -0.04 33 1 -0.03 0.08 0.03 -0.10 -0.06 -0.03 -0.04 -0.03 -0.02 34 1 0.00 -0.03 -0.04 -0.03 -0.09 -0.06 -0.01 -0.04 -0.03 43 44 45 A A A Frequencies -- 1078.0787 1085.5415 1157.8699 Red. masses -- 1.5487 1.6430 1.9041 Frc consts -- 1.0605 1.1407 1.5040 IR Inten -- 2.3241 2.2931 1.0710 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.03 -0.03 -0.09 -0.07 -0.02 0.03 -0.06 2 6 -0.01 -0.07 0.05 -0.04 0.13 0.03 -0.00 -0.01 0.09 3 6 -0.03 0.04 -0.06 0.08 -0.07 0.01 -0.02 -0.01 -0.13 4 6 0.01 -0.02 0.08 0.01 0.00 0.05 -0.01 0.06 0.10 5 6 0.00 -0.04 0.02 -0.02 0.01 0.00 0.09 0.02 -0.02 6 6 -0.01 -0.02 -0.08 -0.01 0.00 -0.05 0.03 0.03 0.13 7 6 -0.06 0.02 0.03 0.00 0.00 0.02 -0.02 -0.02 -0.05 8 1 0.07 -0.09 0.09 -0.02 -0.05 0.07 0.06 0.12 -0.19 9 1 0.01 -0.16 0.16 0.00 -0.02 -0.04 -0.01 0.03 0.12 10 1 0.07 0.07 -0.21 -0.02 -0.02 -0.01 0.06 0.05 0.04 11 6 0.02 -0.01 0.05 0.05 -0.01 0.03 -0.01 -0.01 -0.04 12 1 -0.01 0.21 0.14 -0.05 0.10 0.07 -0.01 -0.11 -0.08 13 1 -0.02 -0.08 -0.16 -0.05 -0.12 -0.14 -0.01 -0.01 0.04 14 1 -0.04 0.09 -0.03 -0.03 0.14 0.06 0.01 -0.04 0.01 15 6 0.01 0.01 -0.00 0.01 -0.00 0.01 -0.04 -0.04 -0.03 16 6 0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.01 0.02 0.02 17 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 19 1 0.02 -0.00 -0.01 0.01 0.00 -0.00 -0.03 -0.01 0.01 20 1 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.03 0.00 -0.01 21 1 -0.02 0.01 0.02 -0.01 0.01 0.01 0.06 -0.04 -0.04 22 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 23 1 -0.03 0.03 -0.04 0.02 0.00 -0.01 0.00 0.01 0.03 24 1 -0.00 0.02 -0.01 0.02 0.01 -0.02 -0.14 -0.06 0.04 25 6 0.04 0.04 -0.08 -0.04 -0.02 -0.05 0.00 -0.03 -0.04 26 1 -0.27 0.35 -0.01 0.04 0.06 0.10 0.02 0.07 0.08 27 1 -0.06 -0.07 0.19 -0.15 0.25 0.01 -0.08 0.09 0.06 28 1 0.07 -0.29 0.15 0.18 -0.15 0.09 0.13 -0.15 0.08 29 1 -0.11 -0.01 0.01 0.21 -0.17 0.17 -0.35 -0.09 0.01 30 1 -0.18 0.18 -0.08 0.20 0.01 0.10 0.37 0.16 0.11 31 1 0.11 0.07 0.08 0.01 0.36 0.06 0.23 -0.36 0.11 32 1 0.03 -0.29 -0.13 -0.13 0.49 -0.08 -0.05 0.15 -0.08 33 1 0.34 0.18 0.06 0.05 -0.08 -0.05 -0.12 -0.32 -0.11 34 1 -0.06 -0.01 0.04 -0.24 -0.26 -0.09 -0.06 0.11 0.17 46 47 48 A A A Frequencies -- 1165.1621 1201.4118 1209.2909 Red. masses -- 2.1819 1.7543 2.5970 Frc consts -- 1.7452 1.4919 2.2376 IR Inten -- 13.9779 39.6215 9.4233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.01 -0.01 -0.02 -0.00 0.09 0.03 0.04 2 6 0.04 -0.03 -0.01 0.01 0.02 -0.00 -0.06 -0.09 -0.03 3 6 -0.07 -0.03 0.02 -0.01 -0.03 0.01 -0.01 0.07 -0.02 4 6 0.05 0.08 -0.06 0.08 -0.02 0.03 0.14 -0.12 0.04 5 6 0.19 0.03 0.06 -0.02 0.05 -0.01 -0.06 -0.06 -0.03 6 6 0.02 0.06 -0.05 -0.02 -0.07 -0.03 -0.13 0.16 0.09 7 6 -0.03 -0.05 -0.00 0.01 0.03 0.02 0.05 -0.07 -0.04 8 1 0.05 0.09 -0.14 -0.03 -0.09 0.13 -0.09 0.18 -0.21 9 1 -0.02 -0.01 0.17 0.02 -0.03 -0.10 -0.03 0.21 -0.02 10 1 0.04 0.02 0.10 -0.03 -0.01 -0.09 -0.07 -0.08 0.32 11 6 -0.02 -0.05 0.05 0.01 0.03 -0.00 0.04 -0.06 -0.01 12 1 0.05 0.23 0.16 -0.01 -0.05 -0.03 -0.12 0.05 0.02 13 1 0.04 -0.01 -0.14 -0.02 0.01 0.06 -0.09 -0.21 -0.21 14 1 -0.04 -0.04 -0.18 0.02 0.03 0.08 -0.06 0.11 -0.02 15 6 -0.08 -0.07 -0.05 -0.01 0.01 0.02 0.02 0.03 0.03 16 6 -0.02 0.04 0.03 0.01 0.03 0.02 0.01 -0.01 -0.01 17 6 -0.07 0.00 0.01 -0.17 0.01 0.03 -0.03 -0.00 0.01 18 6 0.05 0.02 0.01 0.08 0.03 0.01 0.01 0.00 0.00 19 1 -0.08 -0.03 0.03 -0.09 -0.08 0.03 -0.01 -0.02 0.00 20 1 -0.08 0.00 -0.03 -0.10 -0.00 -0.07 -0.01 -0.00 -0.01 21 1 0.15 -0.12 -0.12 0.26 -0.22 -0.21 0.04 -0.04 -0.04 22 8 0.01 -0.02 -0.02 0.01 -0.04 -0.03 0.00 -0.00 -0.00 23 1 0.07 0.00 0.06 0.61 0.02 -0.06 0.17 -0.01 -0.04 24 1 -0.30 -0.10 0.07 0.25 -0.01 -0.04 0.18 0.03 -0.03 25 6 -0.03 -0.04 0.02 -0.05 -0.00 -0.02 -0.04 0.05 -0.01 26 1 0.16 -0.15 0.06 0.04 0.00 0.05 -0.06 0.05 -0.03 27 1 -0.01 0.11 -0.10 -0.09 0.18 -0.04 -0.06 0.14 -0.05 28 1 0.09 0.08 -0.03 0.07 0.02 0.00 -0.06 0.10 -0.04 29 1 0.25 -0.07 0.06 -0.26 0.04 -0.09 0.01 0.08 -0.04 30 1 -0.34 0.00 -0.10 -0.07 -0.01 -0.01 -0.06 0.02 -0.06 31 1 -0.11 0.13 -0.03 -0.03 0.02 -0.01 0.09 -0.19 -0.01 32 1 0.02 0.06 0.08 0.05 -0.14 0.02 -0.15 0.30 -0.11 33 1 0.17 0.15 0.06 -0.03 -0.02 -0.01 0.06 0.18 0.05 34 1 -0.30 -0.18 -0.04 0.21 0.17 0.04 -0.20 -0.28 -0.13 49 50 51 A A A Frequencies -- 1218.0939 1238.3707 1248.2127 Red. masses -- 2.3502 1.8269 1.9863 Frc consts -- 2.0545 1.6507 1.8234 IR Inten -- 67.3873 3.7048 2.5427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.00 -0.00 -0.05 -0.10 0.02 0.04 -0.08 2 6 0.01 -0.01 -0.00 -0.04 0.05 0.04 0.01 -0.05 0.07 3 6 -0.04 -0.05 0.01 0.05 -0.04 0.05 -0.02 0.01 -0.02 4 6 0.22 -0.01 0.04 0.01 -0.05 -0.02 0.00 0.03 -0.05 5 6 0.01 0.10 0.00 -0.04 0.02 -0.03 0.02 0.00 -0.01 6 6 -0.04 -0.03 -0.03 0.10 0.10 0.13 -0.11 -0.14 0.15 7 6 0.02 0.02 0.01 -0.05 -0.04 -0.04 0.03 0.05 -0.03 8 1 -0.05 -0.05 0.08 0.12 0.12 -0.22 -0.04 -0.02 0.05 9 1 0.01 0.00 -0.08 -0.03 0.00 0.20 0.02 0.01 -0.19 10 1 -0.04 -0.03 -0.01 0.11 0.09 0.07 -0.03 -0.01 -0.15 11 6 0.02 0.01 0.00 -0.02 -0.03 -0.02 0.04 0.05 -0.06 12 1 -0.03 -0.01 -0.01 0.02 -0.05 -0.04 -0.12 -0.22 -0.17 13 1 -0.02 -0.03 -0.00 -0.00 -0.02 -0.04 -0.09 -0.07 0.15 14 1 0.00 0.05 0.06 0.01 -0.09 -0.08 0.05 0.10 0.26 15 6 -0.06 -0.06 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.01 16 6 -0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 17 6 0.17 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.07 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.05 0.09 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 20 1 0.06 0.01 0.07 0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.22 0.20 0.18 -0.00 0.00 0.00 0.00 -0.00 -0.00 22 8 -0.02 0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 1 -0.28 -0.04 0.07 0.02 -0.00 0.00 0.01 -0.01 0.00 24 1 -0.15 -0.03 -0.02 0.12 0.01 -0.02 -0.06 0.01 -0.00 25 6 -0.10 -0.01 -0.02 -0.02 0.01 0.01 0.00 -0.01 0.02 26 1 0.14 -0.07 0.11 -0.01 -0.02 -0.02 0.04 -0.06 -0.01 27 1 -0.15 0.38 -0.14 -0.00 0.03 -0.03 0.04 -0.03 -0.04 28 1 0.15 0.09 -0.02 -0.03 0.05 -0.02 -0.00 0.06 -0.02 29 1 -0.42 0.07 -0.15 -0.10 0.02 -0.03 0.41 -0.12 0.15 30 1 -0.24 0.03 -0.07 -0.27 -0.00 -0.08 -0.40 0.16 -0.15 31 1 -0.03 -0.01 -0.01 -0.06 0.56 0.07 0.08 0.19 0.11 32 1 0.03 -0.10 0.01 0.08 -0.52 -0.10 -0.03 0.11 -0.05 33 1 0.00 0.02 0.01 0.14 -0.09 -0.07 0.33 0.03 -0.01 34 1 0.20 0.17 0.04 0.02 0.05 0.07 -0.11 0.03 0.12 52 53 54 A A A Frequencies -- 1295.6680 1321.1877 1350.3003 Red. masses -- 1.8101 1.3191 1.8636 Frc consts -- 1.7904 1.3567 2.0020 IR Inten -- 54.1149 10.4777 53.0045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.02 0.00 0.03 0.01 0.02 -0.01 -0.01 2 6 -0.00 -0.03 0.04 0.02 -0.01 -0.08 0.00 0.02 0.01 3 6 -0.01 0.03 -0.03 -0.04 0.00 0.03 -0.02 -0.01 -0.01 4 6 0.07 -0.04 -0.01 0.00 0.02 0.03 -0.05 0.02 -0.01 5 6 -0.08 0.01 -0.02 0.01 0.01 -0.01 0.11 -0.04 0.00 6 6 0.18 -0.05 -0.01 0.03 -0.07 0.08 -0.07 0.05 -0.02 7 6 -0.05 0.01 -0.00 -0.02 0.02 -0.01 0.02 -0.01 0.01 8 1 0.13 -0.06 0.02 0.07 -0.00 -0.02 -0.06 0.04 -0.01 9 1 0.01 -0.12 0.14 0.00 -0.05 -0.01 -0.01 0.05 -0.04 10 1 0.08 0.09 -0.08 0.04 0.04 -0.08 -0.03 -0.04 0.03 11 6 -0.06 0.02 0.01 -0.01 0.02 -0.02 0.02 -0.01 0.00 12 1 0.15 -0.03 -0.01 0.03 -0.07 -0.05 -0.06 0.04 0.02 13 1 0.05 0.13 0.06 -0.03 0.00 0.07 -0.00 -0.03 -0.02 14 1 0.04 -0.19 -0.08 0.04 -0.07 0.05 -0.03 0.08 -0.00 15 6 -0.04 0.02 0.02 -0.03 -0.00 0.00 -0.10 0.06 0.04 16 6 -0.04 0.00 0.01 -0.02 0.01 0.01 -0.11 -0.04 -0.02 17 6 0.07 -0.00 -0.01 0.03 -0.00 -0.01 0.14 -0.01 -0.02 18 6 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 19 1 -0.01 0.04 0.00 -0.01 0.03 0.00 -0.07 0.14 0.01 20 1 -0.00 0.01 0.04 -0.01 0.01 0.03 -0.05 0.03 0.14 21 1 -0.06 0.06 0.05 -0.03 0.03 0.03 -0.13 0.13 0.12 22 8 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.00 -0.00 23 1 0.27 -0.01 -0.04 0.12 -0.00 -0.01 0.79 -0.07 -0.16 24 1 0.39 -0.02 -0.07 0.14 -0.02 -0.03 0.12 0.02 0.04 25 6 -0.02 0.00 0.00 -0.00 -0.01 -0.01 0.02 0.00 -0.00 26 1 -0.04 0.02 -0.00 0.02 0.00 0.02 -0.02 0.01 -0.02 27 1 -0.01 0.08 -0.05 -0.01 0.01 0.01 0.03 -0.07 0.02 28 1 -0.01 0.07 -0.03 0.02 -0.03 0.01 0.00 -0.04 0.02 29 1 0.28 -0.07 0.10 -0.24 0.11 -0.12 0.12 -0.05 0.05 30 1 -0.28 0.13 -0.12 0.42 -0.20 0.18 0.08 -0.03 0.04 31 1 0.09 -0.23 0.04 -0.17 0.15 -0.12 0.01 0.06 0.02 32 1 -0.09 0.33 -0.02 0.03 -0.06 0.03 0.05 -0.17 0.02 33 1 -0.12 -0.13 -0.02 0.36 0.30 0.12 -0.09 -0.08 -0.04 34 1 -0.25 -0.14 0.00 -0.36 -0.32 -0.13 0.14 0.11 0.03 55 56 57 A A A Frequencies -- 1356.6410 1388.2723 1399.6246 Red. masses -- 1.4360 1.4278 1.5208 Frc consts -- 1.5571 1.6213 1.7552 IR Inten -- 16.6540 2.6367 0.9254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.11 -0.06 -0.02 0.02 0.06 -0.02 2 6 0.00 0.01 0.01 0.05 -0.10 -0.01 0.05 -0.13 0.02 3 6 -0.02 -0.00 -0.01 0.05 0.02 0.01 -0.12 0.05 -0.02 4 6 -0.02 -0.00 -0.00 -0.04 -0.00 -0.00 0.05 -0.01 0.02 5 6 0.05 -0.02 -0.00 0.01 -0.01 -0.00 -0.03 -0.01 -0.00 6 6 -0.05 0.02 -0.01 0.03 0.04 0.01 0.01 0.00 -0.03 7 6 0.01 -0.00 0.01 -0.01 -0.02 0.01 0.00 -0.00 0.01 8 1 -0.04 0.02 -0.00 0.05 0.06 -0.08 0.01 0.00 0.01 9 1 -0.00 0.04 -0.04 -0.03 0.05 -0.04 0.00 -0.02 -0.03 10 1 -0.02 -0.02 -0.00 0.08 0.04 -0.06 -0.01 -0.01 -0.00 11 6 0.02 0.01 0.01 -0.01 -0.02 -0.01 -0.00 0.00 0.01 12 1 -0.04 -0.01 -0.00 0.03 0.05 0.02 -0.01 -0.01 0.00 13 1 -0.09 -0.10 -0.05 0.03 0.03 0.02 0.01 0.01 -0.02 14 1 0.02 -0.01 -0.01 -0.02 0.03 0.03 -0.01 -0.00 -0.05 15 6 -0.03 -0.08 -0.06 -0.00 0.01 -0.00 0.01 0.00 0.00 16 6 -0.05 0.10 0.08 -0.01 0.00 0.00 0.01 -0.00 -0.00 17 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.00 18 6 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.01 19 1 -0.05 0.02 0.01 -0.02 0.02 0.00 0.05 -0.05 -0.00 20 1 -0.04 0.01 0.03 -0.02 0.01 0.03 0.05 -0.01 -0.05 21 1 -0.01 0.03 0.03 -0.01 0.02 0.02 0.03 -0.04 -0.04 22 8 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 -0.31 0.12 0.13 0.05 0.00 -0.01 -0.05 -0.00 0.01 24 1 0.83 -0.20 -0.21 0.06 -0.01 -0.00 -0.02 0.01 0.00 25 6 0.01 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 26 1 0.01 -0.01 -0.01 -0.01 -0.00 -0.02 -0.00 0.02 0.01 27 1 0.01 -0.04 0.02 0.01 -0.02 0.02 -0.01 0.03 0.00 28 1 -0.01 -0.01 0.01 -0.03 -0.02 0.00 -0.00 0.02 -0.01 29 1 0.09 -0.03 0.03 -0.21 0.11 -0.11 0.20 0.00 0.04 30 1 0.04 -0.01 0.02 -0.05 0.04 -0.03 0.37 -0.14 0.15 31 1 0.01 0.00 0.01 -0.05 0.18 -0.01 -0.14 0.67 0.04 32 1 0.03 -0.07 0.02 -0.11 0.59 0.07 0.01 0.07 0.02 33 1 -0.02 -0.02 -0.01 0.29 0.29 0.11 -0.26 -0.35 -0.13 34 1 0.08 0.06 0.02 0.32 0.36 0.14 0.07 0.14 0.08 58 59 60 A A A Frequencies -- 1407.4817 1410.9196 1426.1822 Red. masses -- 1.6074 1.4033 1.2136 Frc consts -- 1.8761 1.6459 1.4543 IR Inten -- 1.6492 61.7592 5.4601 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 -0.02 0.02 0.02 0.01 -0.00 -0.01 -0.01 2 6 0.04 0.09 0.01 -0.02 -0.02 -0.00 0.01 -0.00 0.00 3 6 -0.13 0.01 -0.05 0.05 -0.01 0.02 -0.01 0.00 -0.00 4 6 0.06 -0.03 0.01 -0.03 0.01 -0.01 0.00 -0.00 0.00 5 6 -0.03 -0.00 -0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 6 6 0.02 0.03 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.01 7 6 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.01 0.04 -0.09 8 1 0.03 0.05 -0.07 -0.01 -0.00 0.01 -0.09 -0.30 0.25 9 1 -0.03 0.06 -0.03 0.01 -0.01 0.00 0.09 -0.13 0.38 10 1 0.07 0.04 -0.04 -0.02 -0.01 0.00 -0.15 -0.02 0.39 11 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.06 -0.07 12 1 0.02 0.01 0.00 -0.01 -0.01 -0.00 0.04 0.38 0.13 13 1 0.02 0.01 -0.00 -0.02 -0.02 -0.01 0.14 0.15 0.34 14 1 -0.01 0.02 0.03 0.01 -0.01 -0.01 -0.08 0.18 0.32 15 6 -0.00 0.01 0.01 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.01 -0.01 -0.01 -0.03 0.00 0.01 -0.00 0.01 0.01 17 6 0.01 -0.00 -0.01 0.06 -0.01 -0.01 0.00 0.00 -0.00 18 6 -0.04 0.03 0.03 -0.12 0.07 0.07 -0.00 0.00 0.00 19 1 0.18 -0.13 -0.01 0.46 -0.33 -0.04 0.01 -0.01 -0.00 20 1 0.16 -0.02 -0.15 0.41 -0.06 -0.38 0.01 -0.00 -0.01 21 1 0.07 -0.13 -0.11 0.18 -0.34 -0.28 0.00 -0.01 -0.01 22 8 -0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 23 1 -0.02 -0.01 0.00 0.07 -0.00 -0.01 -0.01 0.01 0.01 24 1 -0.02 0.01 0.01 0.11 -0.02 -0.02 0.07 -0.02 -0.01 25 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 26 1 -0.03 0.02 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.00 27 1 -0.01 0.04 -0.03 0.01 -0.03 0.01 0.00 -0.01 -0.00 28 1 0.01 0.04 -0.02 0.00 -0.02 0.01 -0.00 -0.00 0.00 29 1 0.49 -0.13 0.14 -0.18 0.04 -0.05 0.02 0.00 -0.00 30 1 0.28 -0.02 0.12 -0.12 0.02 -0.05 0.03 -0.00 0.01 31 1 0.02 -0.29 -0.02 0.01 0.04 0.00 -0.04 0.03 -0.01 32 1 0.11 -0.19 0.09 -0.04 0.06 -0.03 0.00 0.00 -0.03 33 1 0.32 0.28 0.11 -0.07 -0.04 -0.02 0.03 0.03 0.00 34 1 0.23 0.16 0.01 -0.06 -0.05 -0.00 0.01 0.02 0.02 61 62 63 A A A Frequencies -- 1439.5460 1448.9198 1495.0849 Red. masses -- 1.2393 1.2217 1.0578 Frc consts -- 1.5131 1.5111 1.3932 IR Inten -- 2.7918 3.7388 11.8286 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 0.02 0.01 0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 7 6 -0.00 -0.01 0.01 -0.01 -0.04 0.08 -0.00 -0.00 -0.00 8 1 0.01 0.05 -0.04 0.08 0.27 -0.23 0.00 -0.00 0.00 9 1 -0.02 0.03 -0.06 -0.10 0.15 -0.34 -0.00 0.00 -0.00 10 1 0.03 0.00 -0.06 0.18 0.04 -0.34 0.00 0.00 0.00 11 6 0.00 -0.01 -0.01 -0.01 -0.06 -0.07 -0.00 0.00 -0.00 12 1 -0.00 0.08 0.03 0.05 0.39 0.14 0.00 0.00 0.00 13 1 0.03 0.03 0.07 0.16 0.16 0.33 -0.00 -0.00 0.00 14 1 -0.02 0.05 0.06 -0.09 0.19 0.31 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 16 6 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.01 18 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.02 19 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.19 0.60 -0.03 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.29 0.16 0.55 21 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.16 -0.30 -0.24 22 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 23 1 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.03 0.01 0.01 24 1 0.02 -0.01 -0.00 0.05 -0.01 -0.01 -0.00 -0.00 -0.00 25 6 0.08 -0.11 0.02 -0.02 0.02 -0.00 -0.00 -0.00 0.00 26 1 -0.39 0.38 0.10 0.08 -0.07 -0.01 -0.00 0.01 0.01 27 1 -0.14 0.50 0.07 0.03 -0.10 -0.02 0.01 -0.01 -0.01 28 1 -0.28 0.37 -0.37 0.07 -0.07 0.07 0.02 0.01 -0.00 29 1 -0.03 -0.02 0.02 -0.02 0.00 -0.00 0.01 0.01 -0.01 30 1 -0.01 -0.04 -0.01 -0.03 0.00 -0.01 0.00 0.01 0.01 31 1 0.00 0.01 0.00 0.04 0.00 0.01 -0.00 -0.00 -0.00 32 1 0.01 -0.03 0.01 -0.00 -0.06 0.01 -0.00 -0.00 -0.00 33 1 -0.01 -0.02 -0.01 -0.05 -0.12 -0.03 -0.00 0.00 -0.00 34 1 -0.01 -0.02 -0.01 -0.04 -0.08 -0.07 -0.00 -0.00 0.00 64 65 66 A A A Frequencies -- 1498.8661 1503.8967 1511.1293 Red. masses -- 1.0955 1.0489 1.0705 Frc consts -- 1.4501 1.3977 1.4403 IR Inten -- 3.9133 8.0215 1.7941 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.03 -0.03 -0.03 2 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.03 3 6 -0.02 -0.07 0.03 0.00 0.00 -0.00 -0.00 0.01 -0.01 4 6 -0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 -0.01 -0.02 0.00 -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 0.01 0.00 0.01 7 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.02 0.02 0.02 8 1 -0.03 0.04 -0.02 -0.00 -0.00 0.00 -0.05 0.20 -0.14 9 1 0.00 0.00 0.01 -0.00 0.01 0.00 0.11 -0.32 0.03 10 1 -0.01 -0.02 -0.05 0.01 0.00 0.00 -0.32 -0.24 -0.13 11 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 12 1 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.18 -0.07 -0.02 13 1 0.02 0.02 -0.02 -0.00 -0.00 0.00 0.14 0.13 -0.15 14 1 -0.01 0.02 0.02 0.00 -0.00 -0.00 -0.07 0.13 0.10 15 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 18 6 0.00 0.00 -0.00 -0.01 0.04 -0.05 -0.00 0.00 -0.00 19 1 -0.01 -0.02 0.00 -0.46 -0.14 0.04 -0.01 0.00 0.00 20 1 0.00 -0.00 -0.01 0.47 0.06 0.04 0.01 0.00 0.00 21 1 -0.00 -0.00 0.02 0.08 -0.44 0.58 0.00 -0.01 0.01 22 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 24 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.00 25 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 26 1 -0.08 0.00 -0.05 -0.01 0.01 0.01 0.02 0.01 0.02 27 1 0.03 0.06 -0.09 0.01 -0.01 -0.02 -0.00 -0.02 0.01 28 1 0.04 -0.01 0.01 0.03 0.01 -0.00 0.00 0.01 -0.01 29 1 0.25 0.31 -0.52 -0.01 -0.01 0.01 -0.04 -0.06 0.09 30 1 0.07 0.60 0.24 -0.00 -0.01 -0.01 0.01 -0.11 -0.04 31 1 -0.12 -0.01 -0.03 -0.00 -0.00 -0.00 0.24 0.06 0.05 32 1 -0.01 -0.01 -0.12 0.00 0.00 -0.00 0.02 -0.02 0.26 33 1 -0.15 0.14 -0.03 0.01 -0.01 0.00 -0.24 0.34 -0.04 34 1 -0.09 -0.00 0.18 0.00 -0.00 -0.01 -0.17 0.03 0.38 67 68 69 A A A Frequencies -- 1516.0229 1516.8334 1519.9912 Red. masses -- 1.0723 1.0552 1.0538 Frc consts -- 1.4521 1.4304 1.4344 IR Inten -- 7.5468 2.7426 7.0968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 2 6 0.01 -0.00 0.01 0.01 0.00 0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 4 6 -0.00 0.02 -0.01 0.00 -0.01 -0.00 0.02 0.00 -0.02 5 6 -0.01 -0.04 0.00 0.01 0.02 0.00 -0.01 -0.00 0.00 6 6 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 7 6 0.01 -0.01 -0.00 0.03 -0.01 -0.00 -0.01 -0.00 0.00 8 1 -0.20 0.03 0.03 -0.38 0.10 0.02 0.06 -0.03 0.01 9 1 -0.02 0.13 0.13 -0.01 0.17 0.24 -0.01 0.02 -0.05 10 1 0.03 -0.00 -0.10 -0.02 -0.07 -0.23 0.05 0.04 0.04 11 6 -0.02 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 -0.00 12 1 0.21 -0.04 -0.01 0.43 -0.08 -0.02 -0.07 0.03 0.01 13 1 0.02 0.02 -0.15 0.06 0.06 -0.30 -0.02 -0.02 0.06 14 1 0.01 -0.01 0.13 0.02 0.00 0.29 0.01 -0.02 -0.04 15 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 0.01 -0.01 -0.00 -0.00 0.01 0.00 -0.01 -0.00 0.00 20 1 -0.02 -0.01 -0.01 0.01 0.00 0.01 0.02 0.00 0.00 21 1 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 22 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 1 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.02 -0.02 24 1 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.01 25 6 -0.04 -0.02 -0.01 0.02 0.01 -0.00 0.00 0.01 -0.05 26 1 0.06 0.35 0.41 0.05 -0.17 -0.15 0.46 -0.01 0.32 27 1 0.10 -0.36 -0.06 -0.09 0.15 0.13 -0.28 -0.14 0.61 28 1 0.45 0.37 -0.14 -0.27 -0.17 0.04 -0.33 0.06 -0.15 29 1 -0.04 -0.00 0.02 0.00 -0.01 0.02 0.05 0.03 -0.05 30 1 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 -0.02 0.07 0.01 31 1 -0.11 -0.01 -0.02 -0.18 -0.02 -0.03 -0.04 -0.02 -0.01 32 1 -0.00 0.01 -0.12 -0.00 0.00 -0.19 0.00 -0.01 -0.04 33 1 0.01 -0.02 0.00 0.08 -0.11 0.01 -0.08 0.09 -0.01 34 1 0.02 0.00 -0.02 0.05 -0.01 -0.12 -0.05 0.00 0.10 70 71 72 A A A Frequencies -- 1527.6467 1530.0556 1537.8904 Red. masses -- 1.0691 1.0879 1.0547 Frc consts -- 1.4699 1.5005 1.4697 IR Inten -- 1.6435 5.5171 7.0956 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.01 0.02 0.01 0.00 0.01 0.01 2 6 0.00 0.00 -0.00 -0.05 -0.01 -0.05 0.00 0.00 0.01 3 6 -0.00 0.01 -0.01 -0.01 -0.02 0.01 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 0.01 0.00 0.00 -0.01 0.00 0.01 -0.00 -0.00 6 6 -0.02 -0.02 -0.01 -0.01 0.01 -0.00 -0.03 -0.00 0.01 7 6 -0.02 -0.03 -0.01 -0.01 -0.00 -0.01 -0.03 0.01 -0.00 8 1 0.05 -0.23 0.16 0.04 -0.11 0.07 0.40 -0.14 0.01 9 1 -0.14 0.40 -0.06 -0.03 0.08 -0.01 -0.00 -0.13 -0.27 10 1 0.40 0.28 0.12 0.09 0.08 0.10 0.06 0.10 0.26 11 6 -0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.02 -0.03 0.02 12 1 0.16 0.01 0.01 0.27 0.01 0.01 0.20 -0.26 -0.08 13 1 -0.04 -0.04 -0.08 -0.06 -0.06 -0.15 0.32 0.30 -0.32 14 1 0.05 -0.06 0.14 0.08 -0.11 0.21 -0.21 0.37 0.03 15 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 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 0.00 -0.00 -0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 24 1 -0.01 -0.00 0.00 -0.02 0.00 0.00 0.05 -0.02 -0.00 25 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 26 1 -0.06 -0.03 -0.08 0.04 0.02 0.05 0.01 0.00 0.01 27 1 0.03 0.05 -0.07 -0.02 -0.02 0.05 -0.00 -0.01 0.01 28 1 -0.00 -0.04 0.03 -0.01 0.02 -0.02 -0.00 0.01 -0.01 29 1 -0.05 -0.06 0.10 0.06 0.08 -0.15 -0.00 0.00 -0.01 30 1 0.00 -0.12 -0.04 0.02 0.16 0.06 -0.01 0.01 -0.00 31 1 0.00 0.02 -0.00 0.53 0.13 0.11 -0.11 -0.04 -0.02 32 1 0.01 -0.02 0.01 0.00 -0.03 0.55 -0.00 -0.01 -0.12 33 1 -0.29 0.31 -0.06 0.13 -0.17 0.02 0.07 -0.09 0.01 34 1 -0.17 0.02 0.38 0.08 -0.01 -0.20 0.05 -0.01 -0.10 73 74 75 A A A Frequencies -- 1543.5298 1653.0698 1685.8593 Red. masses -- 1.0583 6.3369 6.2185 Frc consts -- 1.4856 10.2026 10.4131 IR Inten -- 4.9203 273.7891 18.9309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 2 6 -0.01 -0.00 -0.02 0.00 0.01 -0.00 0.00 0.01 -0.00 3 6 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.11 0.25 -0.02 0.13 0.40 -0.02 5 6 -0.01 0.00 -0.00 -0.17 -0.23 0.01 -0.09 -0.37 0.00 6 6 0.02 -0.03 0.01 0.00 0.03 0.01 0.02 0.04 0.00 7 6 0.02 -0.02 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 8 1 -0.34 -0.02 0.10 0.02 0.01 -0.01 0.01 -0.01 0.01 9 1 -0.06 0.31 0.24 0.01 -0.04 0.01 0.01 -0.02 0.02 10 1 0.14 0.06 -0.16 -0.04 -0.02 0.01 -0.01 0.00 0.00 11 6 0.02 -0.02 0.02 -0.00 0.01 -0.00 -0.01 0.01 0.00 12 1 -0.32 -0.19 -0.07 0.01 0.00 -0.00 -0.00 -0.02 -0.01 13 1 0.27 0.26 0.06 -0.03 -0.02 -0.00 0.01 0.03 0.01 14 1 -0.23 0.36 -0.33 0.03 -0.05 0.00 -0.01 0.00 -0.02 15 6 0.00 -0.01 -0.00 0.37 -0.09 -0.11 -0.21 0.11 0.08 16 6 -0.01 0.01 0.00 -0.33 0.09 0.11 0.22 -0.07 -0.07 17 6 0.00 0.00 0.00 0.08 0.11 0.08 -0.07 -0.09 -0.05 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 0.03 -0.07 -0.01 -0.01 0.05 0.00 20 1 0.00 -0.00 -0.00 0.01 -0.02 -0.07 -0.01 0.01 0.05 21 1 -0.00 0.00 -0.00 -0.04 0.06 0.04 0.03 -0.04 -0.04 22 8 -0.00 -0.00 -0.00 -0.03 -0.08 -0.06 0.02 0.06 0.04 23 1 -0.00 0.01 0.00 0.38 0.14 -0.02 -0.22 -0.06 -0.04 24 1 0.04 -0.01 -0.01 -0.39 0.04 -0.06 0.45 0.02 -0.01 25 6 -0.00 0.00 -0.00 0.00 -0.03 0.02 0.00 -0.04 0.01 26 1 0.01 -0.01 0.00 0.04 -0.19 -0.12 0.11 -0.22 -0.09 27 1 -0.01 0.00 0.01 -0.04 0.20 -0.06 -0.05 0.20 -0.01 28 1 -0.01 -0.01 0.00 -0.07 -0.12 0.06 -0.06 -0.16 0.08 29 1 0.00 0.01 -0.02 -0.14 -0.06 0.08 -0.24 -0.06 0.06 30 1 0.01 0.02 0.01 -0.06 -0.11 -0.06 -0.13 -0.12 -0.09 31 1 0.18 0.05 0.03 0.02 -0.01 -0.00 0.02 -0.01 -0.00 32 1 0.00 -0.00 0.19 0.02 -0.06 0.03 0.02 -0.05 0.04 33 1 0.03 0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.01 34 1 -0.04 -0.03 -0.01 0.03 0.01 -0.01 0.04 0.02 -0.01 76 77 78 A A A Frequencies -- 1780.5032 2996.5996 3023.6610 Red. masses -- 8.9020 1.0682 1.0633 Frc consts -- 16.6274 5.6513 5.7274 IR Inten -- 112.1447 29.8818 26.5659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.04 -0.02 -0.05 2 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 3 6 -0.00 -0.00 0.00 0.03 0.04 -0.05 0.00 0.00 -0.00 4 6 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.03 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 0.04 9 1 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.00 10 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 -0.06 0.01 11 6 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 0.03 -0.07 13 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 -0.05 0.01 14 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.02 0.01 15 6 -0.16 0.06 0.06 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 6 0.15 -0.09 -0.09 0.00 -0.00 -0.00 0.00 0.00 0.00 17 6 0.09 0.51 0.38 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.00 -0.03 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 19 1 0.06 -0.18 -0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 1 0.04 -0.07 -0.17 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.12 0.17 0.15 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 8 -0.07 -0.32 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.38 -0.10 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 24 1 0.21 0.03 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 1 0.01 0.00 0.01 0.04 0.04 -0.04 0.01 0.01 -0.02 27 1 -0.00 -0.01 0.02 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 28 1 -0.00 0.00 -0.00 -0.01 0.03 0.05 -0.01 0.01 0.02 29 1 0.00 -0.00 0.00 0.00 -0.23 -0.18 0.00 0.00 0.00 30 1 -0.01 -0.00 -0.00 -0.38 -0.23 0.83 -0.01 -0.01 0.03 31 1 -0.00 0.00 -0.00 0.01 0.00 -0.06 0.03 0.01 -0.13 32 1 0.00 -0.00 0.00 0.06 0.02 -0.00 0.07 0.01 -0.00 33 1 0.00 0.00 0.00 0.01 0.01 -0.04 -0.19 -0.10 0.84 34 1 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.25 0.33 -0.18 79 80 81 A A A Frequencies -- 3026.7771 3033.0156 3041.9818 Red. masses -- 1.0494 1.0793 1.0372 Frc consts -- 5.6644 5.8498 5.6547 IR Inten -- 23.4898 28.7113 16.5105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.01 0.01 0.00 0.03 -0.00 -0.00 -0.01 3 6 -0.01 0.01 0.02 0.00 -0.05 -0.05 0.00 -0.01 -0.01 4 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 0.00 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 -0.03 0.04 8 1 -0.00 -0.01 -0.01 0.01 0.02 0.03 -0.10 -0.30 -0.32 9 1 0.01 0.00 -0.00 -0.02 -0.00 0.00 0.43 0.11 -0.03 10 1 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.35 0.49 -0.06 11 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 12 1 -0.00 -0.00 0.01 -0.00 -0.01 0.01 0.01 0.11 -0.24 13 1 -0.01 0.01 -0.00 -0.02 0.01 -0.00 0.21 -0.20 0.03 14 1 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.18 -0.09 0.03 15 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 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 0.00 -0.00 -0.00 -0.00 22 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 -0.00 -0.01 -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 0.01 0.01 25 6 0.01 -0.05 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 0.00 26 1 0.27 0.31 -0.34 0.10 0.12 -0.13 0.00 0.00 -0.00 27 1 -0.22 -0.08 -0.12 -0.08 -0.03 -0.04 -0.00 -0.00 -0.00 28 1 -0.15 0.38 0.60 -0.05 0.13 0.21 -0.00 0.00 0.00 29 1 -0.01 -0.22 -0.15 0.02 0.67 0.45 0.00 0.10 0.06 30 1 0.07 0.05 -0.14 -0.08 -0.07 0.17 -0.02 -0.01 0.03 31 1 -0.03 -0.01 0.11 0.09 0.03 -0.35 -0.03 -0.01 0.11 32 1 0.03 0.01 -0.00 -0.21 -0.05 0.02 0.08 0.02 -0.01 33 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.00 0.04 34 1 -0.01 0.01 -0.00 0.05 -0.07 0.04 -0.01 0.01 -0.00 82 83 84 A A A Frequencies -- 3043.7949 3048.0203 3048.7802 Red. masses -- 1.0387 1.0471 1.0594 Frc consts -- 5.6698 5.7318 5.8016 IR Inten -- 3.5728 56.5609 15.6715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.01 -0.02 0.02 2 6 0.00 0.00 0.00 -0.02 -0.00 -0.03 -0.02 -0.00 -0.04 3 6 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -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 -0.01 0.01 -0.00 0.01 -0.01 8 1 0.00 0.00 0.00 -0.03 -0.10 -0.12 0.04 0.11 0.12 9 1 -0.00 -0.00 0.00 0.13 0.04 -0.01 -0.19 -0.05 0.02 10 1 0.00 -0.00 0.00 -0.09 0.13 -0.02 0.17 -0.24 0.03 11 6 0.00 -0.00 -0.00 0.00 -0.03 -0.03 -0.00 0.02 0.02 12 1 -0.00 -0.00 0.00 -0.01 -0.19 0.43 0.01 0.11 -0.26 13 1 -0.00 0.00 -0.00 -0.35 0.33 -0.04 0.22 -0.21 0.03 14 1 0.00 0.00 -0.00 0.31 0.16 -0.05 -0.19 -0.09 0.03 15 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.02 -0.04 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.11 -0.02 0.64 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 -0.01 0.63 -0.20 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.31 -0.16 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 24 1 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.01 0.01 25 6 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 0.01 0.01 -0.01 0.02 0.02 -0.02 27 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 28 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.02 29 1 -0.00 -0.00 -0.00 0.00 0.19 0.13 0.01 0.26 0.17 30 1 0.00 0.00 -0.00 -0.03 -0.02 0.07 -0.04 -0.03 0.08 31 1 0.00 0.00 -0.00 -0.09 -0.03 0.35 -0.13 -0.04 0.49 32 1 -0.00 -0.00 0.00 0.33 0.08 -0.03 0.39 0.09 -0.03 33 1 -0.00 0.00 -0.00 -0.01 -0.01 0.05 0.05 0.02 -0.18 34 1 0.00 -0.00 0.00 -0.11 0.13 -0.07 -0.14 0.18 -0.09 85 86 87 A A A Frequencies -- 3069.1469 3069.4224 3083.9813 Red. masses -- 1.0979 1.0951 1.1046 Frc consts -- 6.0930 6.0786 6.1896 IR Inten -- 21.3554 57.7836 53.3526 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.03 -0.05 0.05 0.00 -0.01 0.02 2 6 0.00 0.00 0.00 0.03 0.01 0.01 -0.07 -0.02 0.05 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 7 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 8 1 -0.00 -0.01 -0.01 -0.01 -0.03 -0.04 0.01 0.04 0.04 9 1 0.02 0.01 -0.00 0.07 0.02 -0.01 0.04 0.01 -0.00 10 1 -0.00 0.00 -0.00 -0.02 0.02 -0.00 -0.04 0.05 -0.01 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 12 1 -0.00 -0.01 0.01 -0.00 -0.03 0.06 -0.00 -0.01 0.02 13 1 0.00 0.00 0.00 0.01 -0.00 0.00 0.02 -0.01 0.00 14 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 15 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 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 -0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 23 1 -0.00 -0.01 -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 6 0.03 0.01 -0.08 -0.01 -0.00 0.02 -0.00 -0.00 0.00 26 1 -0.39 -0.47 0.47 0.09 0.11 -0.11 0.01 0.01 -0.01 27 1 0.08 0.02 0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 28 1 -0.11 0.32 0.47 0.03 -0.08 -0.12 0.00 -0.00 -0.01 29 1 0.00 -0.00 -0.00 0.00 -0.05 -0.03 -0.00 -0.05 -0.03 30 1 -0.01 -0.00 0.02 0.00 0.00 -0.01 0.05 0.03 -0.10 31 1 0.01 0.00 -0.04 0.03 0.01 -0.12 0.14 0.05 -0.61 32 1 -0.06 -0.01 0.00 -0.35 -0.08 0.02 0.70 0.16 -0.03 33 1 0.02 0.01 -0.09 0.09 0.03 -0.36 0.05 0.02 -0.20 34 1 -0.12 0.15 -0.07 -0.46 0.58 -0.28 -0.06 0.08 -0.04 88 89 90 A A A Frequencies -- 3099.5478 3107.5142 3111.5398 Red. masses -- 1.0995 1.1017 1.1009 Frc consts -- 6.2235 6.2682 6.2800 IR Inten -- 12.0248 9.6218 61.2746 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 0.00 0.04 -0.03 -0.01 0.05 -0.05 -0.02 8 1 -0.00 -0.00 -0.00 0.06 0.15 0.17 0.09 0.25 0.28 9 1 0.00 0.00 -0.00 -0.34 -0.11 0.03 -0.38 -0.12 0.03 10 1 0.00 -0.00 0.00 -0.23 0.34 -0.05 -0.33 0.47 -0.07 11 6 0.00 -0.00 0.00 -0.05 0.04 -0.04 0.03 -0.03 0.03 12 1 0.00 0.00 -0.00 -0.03 -0.19 0.44 0.02 0.15 -0.35 13 1 -0.00 0.00 -0.00 0.44 -0.41 0.04 -0.32 0.30 -0.03 14 1 0.00 -0.00 0.00 0.19 0.11 -0.04 -0.09 -0.06 0.02 15 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 6 -0.01 0.06 -0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.11 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.68 0.18 0.00 -0.00 0.00 0.00 -0.00 0.00 21 1 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 22 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.00 0.01 0.01 25 6 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 1 -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 0.00 0.00 -0.00 0.00 0.00 29 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 30 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 31 1 -0.00 -0.00 0.00 -0.01 -0.00 0.04 -0.01 -0.00 0.04 32 1 -0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.02 -0.00 0.00 33 1 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 -0.02 34 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.05 -0.02 91 92 93 A A A Frequencies -- 3119.5407 3125.6261 3154.2273 Red. masses -- 1.1021 1.1013 1.0957 Frc consts -- 6.3193 6.3393 6.4226 IR Inten -- 22.2201 34.6637 11.1518 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 -0.01 -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 -0.06 -0.05 -0.04 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 8 1 0.14 0.47 0.53 0.02 0.08 0.09 0.00 0.00 0.00 9 1 0.62 0.16 -0.06 0.16 0.04 -0.02 0.01 0.00 -0.00 10 1 -0.04 0.02 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 11 6 0.01 0.01 -0.01 -0.07 -0.04 0.04 -0.00 0.00 -0.00 12 1 -0.00 -0.06 0.13 0.00 0.19 -0.44 -0.00 -0.00 0.00 13 1 0.02 -0.01 -0.00 0.09 -0.10 0.02 0.00 -0.00 0.00 14 1 -0.14 -0.07 0.02 0.73 0.38 -0.09 -0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 16 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 17 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -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 0.00 -0.00 -0.00 -0.00 22 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.07 0.05 24 1 0.00 0.01 0.01 -0.03 -0.11 -0.07 -0.01 -0.02 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 -0.03 26 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.10 0.13 -0.14 27 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.83 0.25 0.41 28 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.08 0.13 29 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 31 1 -0.02 -0.01 0.08 0.00 -0.00 -0.00 0.00 0.00 -0.00 32 1 -0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.01 -0.00 0.02 0.01 0.00 -0.02 -0.00 -0.00 0.00 34 1 0.01 -0.01 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 94 95 96 A A A Frequencies -- 3166.5813 3175.0771 3187.7791 Red. masses -- 1.1009 1.0865 1.0887 Frc consts -- 6.5037 6.4536 6.5184 IR Inten -- 14.5720 1.6703 11.7996 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 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 10 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 12 1 0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.01 13 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 14 1 -0.00 -0.00 0.00 0.11 0.05 -0.01 0.03 0.01 -0.00 15 6 0.00 0.00 0.00 -0.01 -0.07 -0.04 -0.01 -0.01 -0.01 16 6 0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 -0.07 -0.05 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 -0.07 -0.05 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.03 -0.01 0.24 -0.00 0.00 -0.00 0.00 -0.00 0.02 20 1 -0.02 0.23 -0.08 0.00 -0.00 0.00 -0.00 0.02 -0.01 21 1 0.82 0.40 0.20 0.00 -0.00 -0.00 0.03 0.01 0.01 22 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 23 1 -0.00 -0.03 -0.02 -0.03 -0.18 -0.14 0.10 0.77 0.58 24 1 -0.00 -0.01 -0.00 0.19 0.79 0.51 0.05 0.19 0.12 25 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 26 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 27 1 0.00 0.00 0.00 0.04 0.01 0.02 -0.06 -0.02 -0.03 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 -0.00 0.00 0.00 30 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 1 0.00 0.00 -0.00 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 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 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 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 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 1 and mass 1.00783 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 -- 1631.274819 4479.105213 5442.840997 X 0.999772 -0.019860 -0.007803 Y 0.019846 0.999801 -0.001875 Z 0.007839 0.001719 0.999968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05310 0.01934 0.01591 Rotational constants (GHZ): 1.10634 0.40292 0.33158 Zero-point vibrational energy 793632.5 (Joules/Mol) 189.68273 (Kcal/Mol) Warning -- explicit consideration of 25 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 54.61 67.88 109.08 159.20 170.10 (Kelvin) 189.78 201.96 290.15 316.92 362.50 377.85 381.67 412.72 448.30 476.59 531.94 544.92 585.08 608.34 648.54 697.17 727.50 829.60 839.83 853.40 955.81 1022.99 1157.18 1227.90 1252.09 1280.16 1305.97 1353.36 1364.52 1375.27 1407.43 1440.98 1460.26 1477.04 1500.32 1511.10 1524.26 1551.11 1561.85 1665.92 1676.41 1728.56 1739.90 1752.57 1781.74 1795.90 1864.18 1900.89 1942.78 1951.90 1997.41 2013.75 2025.05 2030.00 2051.96 2071.19 2084.67 2151.09 2156.53 2163.77 2174.18 2181.22 2182.38 2186.93 2197.94 2201.41 2212.68 2220.80 2378.40 2425.58 2561.75 4311.44 4350.37 4354.86 4363.83 4376.73 4379.34 4385.42 4386.51 4415.82 4416.21 4437.16 4459.56 4471.02 4476.81 4488.32 4497.08 4538.23 4556.00 4568.23 4586.50 Zero-point correction= 0.302279 (Hartree/Particle) Thermal correction to Energy= 0.317793 Thermal correction to Enthalpy= 0.318738 Thermal correction to Gibbs Free Energy= 0.259843 Sum of electronic and zero-point Energies= -582.333953 Sum of electronic and thermal Energies= -582.318438 Sum of electronic and thermal Enthalpies= -582.317494 Sum of electronic and thermal Free Energies= -582.376389 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 199.418 58.813 123.954 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.665 Rotational 0.889 2.981 32.053 Vibrational 197.641 52.852 50.237 Vibration 1 0.594 1.982 5.363 Vibration 2 0.595 1.979 4.932 Vibration 3 0.599 1.965 3.996 Vibration 4 0.606 1.941 3.258 Vibration 5 0.608 1.934 3.129 Vibration 6 0.612 1.921 2.918 Vibration 7 0.615 1.913 2.799 Vibration 8 0.639 1.838 2.118 Vibration 9 0.647 1.810 1.957 Vibration 10 0.664 1.759 1.717 Vibration 11 0.670 1.741 1.644 Vibration 12 0.671 1.737 1.627 Vibration 13 0.684 1.698 1.492 Vibration 14 0.700 1.652 1.354 Vibration 15 0.714 1.613 1.254 Vibration 16 0.742 1.534 1.081 Vibration 17 0.749 1.515 1.044 Vibration 18 0.771 1.456 0.939 Vibration 19 0.785 1.421 0.882 Vibration 20 0.810 1.359 0.793 Vibration 21 0.841 1.284 0.698 Vibration 22 0.861 1.237 0.644 Vibration 23 0.933 1.082 0.492 Vibration 24 0.941 1.067 0.479 Vibration 25 0.951 1.046 0.462 Q Log10(Q) Ln(Q) Total Bot 0.302476-119 -119.519309 -275.203380 Total V=0 0.330449D+20 19.519104 44.944398 Vib (Bot) 0.127983-133 -133.892846 -308.299672 Vib (Bot) 1 0.545227D+01 0.736577 1.696032 Vib (Bot) 2 0.438302D+01 0.641773 1.477737 Vib (Bot) 3 0.271818D+01 0.434278 0.999962 Vib (Bot) 4 0.185077D+01 0.267353 0.615603 Vib (Bot) 5 0.172926D+01 0.237861 0.547695 Vib (Bot) 6 0.154479D+01 0.188871 0.434890 Vib (Bot) 7 0.144844D+01 0.160901 0.370488 Vib (Bot) 8 0.988120D+00 -0.005190 -0.011951 Vib (Bot) 9 0.897889D+00 -0.046777 -0.107709 Vib (Bot) 10 0.773929D+00 -0.111299 -0.256275 Vib (Bot) 11 0.738641D+00 -0.131566 -0.302943 Vib (Bot) 12 0.730283D+00 -0.136509 -0.314323 Vib (Bot) 13 0.667798D+00 -0.175355 -0.403770 Vib (Bot) 14 0.606324D+00 -0.217295 -0.500341 Vib (Bot) 15 0.563643D+00 -0.248996 -0.573334 Vib (Bot) 16 0.492520D+00 -0.307576 -0.708219 Vib (Bot) 17 0.477807D+00 -0.320748 -0.738549 Vib (Bot) 18 0.436154D+00 -0.360360 -0.829760 Vib (Bot) 19 0.414388D+00 -0.382593 -0.880953 Vib (Bot) 20 0.380209D+00 -0.419977 -0.967034 Vib (Bot) 21 0.343801D+00 -0.463693 -1.067692 Vib (Bot) 22 0.323408D+00 -0.490249 -1.128841 Vib (Bot) 23 0.265175D+00 -0.576467 -1.327365 Vib (Bot) 24 0.260085D+00 -0.584885 -1.346749 Vib (Bot) 25 0.253517D+00 -0.595994 -1.372326 Vib (V=0) 0.139819D+06 5.145567 11.848107 Vib (V=0) 1 0.597515D+01 0.776349 1.787609 Vib (V=0) 2 0.491144D+01 0.691209 1.591568 Vib (V=0) 3 0.326378D+01 0.513721 1.182887 Vib (V=0) 4 0.241712D+01 0.383299 0.882578 Vib (V=0) 5 0.230010D+01 0.361746 0.832951 Vib (V=0) 6 0.212370D+01 0.327092 0.753158 Vib (V=0) 7 0.203231D+01 0.307990 0.709174 Vib (V=0) 8 0.160742D+01 0.206130 0.474631 Vib (V=0) 9 0.152772D+01 0.184043 0.423775 Vib (V=0) 10 0.142139D+01 0.152714 0.351638 Vib (V=0) 11 0.139196D+01 0.143626 0.330712 Vib (V=0) 12 0.138505D+01 0.141465 0.325736 Vib (V=0) 13 0.133424D+01 0.125234 0.288361 Vib (V=0) 14 0.128589D+01 0.109205 0.251454 Vib (V=0) 15 0.125345D+01 0.098109 0.225903 Vib (V=0) 16 0.120184D+01 0.079846 0.183852 Vib (V=0) 17 0.119159D+01 0.076128 0.175290 Vib (V=0) 18 0.116350D+01 0.065766 0.151431 Vib (V=0) 19 0.114940D+01 0.060470 0.139238 Vib (V=0) 20 0.112814D+01 0.052363 0.120570 Vib (V=0) 21 0.110679D+01 0.044067 0.101468 Vib (V=0) 22 0.109548D+01 0.039603 0.091190 Vib (V=0) 23 0.106597D+01 0.027743 0.063882 Vib (V=0) 24 0.106360D+01 0.026778 0.061659 Vib (V=0) 25 0.106060D+01 0.025551 0.058833 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.104693D+09 8.019919 18.466547 Rotational 0.225745D+07 6.353618 14.629745 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005761 -0.000001585 -0.000002426 2 6 -0.000002830 -0.000002411 0.000001266 3 6 -0.000000709 -0.000004103 0.000004117 4 6 0.000005764 -0.000000331 -0.000003991 5 6 0.000004322 0.000011809 -0.000008293 6 6 0.000003852 -0.000001762 0.000009224 7 6 -0.000004052 0.000001360 0.000001026 8 1 0.000000397 0.000000626 -0.000001630 9 1 -0.000000855 -0.000000843 -0.000000076 10 1 0.000000741 -0.000001116 -0.000000204 11 6 0.000001466 -0.000003004 -0.000001215 12 1 -0.000000489 -0.000000843 -0.000000165 13 1 0.000001517 -0.000001007 -0.000000782 14 1 0.000000413 -0.000000554 0.000000947 15 6 -0.000004090 -0.000019173 0.000004313 16 6 -0.000008714 -0.000002134 0.000016824 17 6 0.000017127 0.000012378 -0.000025310 18 6 0.000010137 -0.000005858 0.000008571 19 1 -0.000002261 0.000000781 -0.000004767 20 1 -0.000002596 0.000000785 -0.000002290 21 1 -0.000000292 0.000001682 0.000000272 22 8 -0.000010852 0.000003297 0.000008564 23 1 -0.000007377 0.000005425 -0.000005472 24 1 0.000002754 0.000000989 -0.000000132 25 6 -0.000003776 -0.000004840 0.000011284 26 1 -0.000001007 0.000002757 -0.000000788 27 1 0.000002482 0.000002676 -0.000003699 28 1 0.000001483 0.000001154 -0.000003594 29 1 0.000000236 0.000000179 0.000000047 30 1 -0.000002191 0.000002325 -0.000001380 31 1 0.000002623 -0.000000209 -0.000000895 32 1 -0.000000166 0.000001338 0.000001215 33 1 0.000000522 0.000000070 0.000001191 34 1 0.000002181 0.000000144 -0.000001751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025310 RMS 0.000005600 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021368 RMS 0.000002875 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 --- 0.00091 0.00189 0.00233 0.00276 0.00357 Eigenvalues --- 0.00439 0.00555 0.00565 0.00860 0.01662 Eigenvalues --- 0.01853 0.02081 0.02602 0.02941 0.03215 Eigenvalues --- 0.03397 0.03600 0.04071 0.04088 0.04411 Eigenvalues --- 0.04643 0.04708 0.04786 0.04833 0.04921 Eigenvalues --- 0.05117 0.05685 0.05727 0.05783 0.05904 Eigenvalues --- 0.06161 0.06229 0.06561 0.07270 0.08161 Eigenvalues --- 0.08490 0.09540 0.10605 0.11174 0.11988 Eigenvalues --- 0.12243 0.12411 0.12481 0.12642 0.12753 Eigenvalues --- 0.13314 0.13420 0.14207 0.14564 0.14655 Eigenvalues --- 0.15020 0.15329 0.15817 0.16028 0.17155 Eigenvalues --- 0.17969 0.18368 0.19537 0.21310 0.21391 Eigenvalues --- 0.22016 0.24103 0.24892 0.26528 0.26876 Eigenvalues --- 0.28122 0.29236 0.29501 0.30068 0.31374 Eigenvalues --- 0.31884 0.32568 0.32755 0.33006 0.33087 Eigenvalues --- 0.33356 0.33433 0.33471 0.33485 0.33578 Eigenvalues --- 0.33686 0.33764 0.33817 0.33949 0.34168 Eigenvalues --- 0.34548 0.34596 0.34666 0.35202 0.35486 Eigenvalues --- 0.35992 0.36374 0.39843 0.58772 0.60148 Eigenvalues --- 0.82461 Angle between quadratic step and forces= 64.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00057949 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88458 0.00000 0.00000 0.00000 0.00000 2.88458 R2 2.92303 0.00000 0.00000 0.00001 0.00001 2.92304 R3 2.07820 -0.00000 0.00000 -0.00000 -0.00000 2.07819 R4 2.07432 -0.00000 0.00000 -0.00001 -0.00001 2.07431 R5 2.88595 0.00000 0.00000 0.00000 0.00000 2.88595 R6 2.07427 -0.00000 0.00000 -0.00000 -0.00000 2.07427 R7 2.07255 -0.00000 0.00000 -0.00000 -0.00000 2.07255 R8 2.86283 0.00001 0.00000 0.00003 0.00003 2.86286 R9 2.07854 -0.00000 0.00000 -0.00000 -0.00000 2.07853 R10 2.08375 -0.00000 0.00000 -0.00001 -0.00001 2.08374 R11 2.56680 0.00000 0.00000 -0.00000 -0.00000 2.56679 R12 2.85530 0.00000 0.00000 0.00000 0.00000 2.85530 R13 2.92703 -0.00000 0.00000 -0.00001 -0.00001 2.92702 R14 2.77942 -0.00001 0.00000 -0.00002 -0.00002 2.77940 R15 2.92446 0.00000 0.00000 0.00001 0.00001 2.92448 R16 2.92517 0.00000 0.00000 0.00001 0.00001 2.92519 R17 2.07028 -0.00000 0.00000 -0.00000 -0.00000 2.07028 R18 2.07041 -0.00000 0.00000 -0.00000 -0.00000 2.07041 R19 2.07344 -0.00000 0.00000 -0.00000 -0.00000 2.07344 R20 2.07164 -0.00000 0.00000 -0.00000 -0.00000 2.07164 R21 2.07244 -0.00000 0.00000 -0.00000 -0.00000 2.07244 R22 2.06790 -0.00000 0.00000 -0.00000 -0.00000 2.06790 R23 2.54872 0.00001 0.00000 0.00000 0.00000 2.54872 R24 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R25 2.80881 0.00002 0.00000 0.00009 0.00009 2.80890 R26 2.05475 -0.00000 0.00000 -0.00001 -0.00001 2.05474 R27 2.87306 0.00000 0.00000 0.00001 0.00001 2.87307 R28 2.31288 -0.00001 0.00000 -0.00002 -0.00002 2.31285 R29 2.07432 -0.00000 0.00000 0.00001 0.00001 2.07433 R30 2.07448 -0.00000 0.00000 -0.00002 -0.00002 2.07446 R31 2.06274 0.00000 0.00000 0.00000 0.00000 2.06275 R32 2.07577 -0.00000 0.00000 -0.00001 -0.00001 2.07576 R33 2.06226 0.00001 0.00000 0.00002 0.00002 2.06228 R34 2.07775 -0.00000 0.00000 -0.00001 -0.00001 2.07774 A1 1.97118 -0.00000 0.00000 -0.00002 -0.00002 1.97116 A2 1.89369 -0.00000 0.00000 -0.00002 -0.00002 1.89367 A3 1.93793 0.00000 0.00000 0.00004 0.00004 1.93797 A4 1.90095 0.00000 0.00000 0.00001 0.00001 1.90096 A5 1.89818 -0.00000 0.00000 -0.00002 -0.00002 1.89817 A6 1.85822 -0.00000 0.00000 0.00000 0.00000 1.85822 A7 1.90504 -0.00000 0.00000 -0.00004 -0.00004 1.90500 A8 1.92441 0.00000 0.00000 0.00000 0.00000 1.92441 A9 1.93217 0.00000 0.00000 0.00003 0.00003 1.93219 A10 1.91609 -0.00000 0.00000 -0.00002 -0.00002 1.91607 A11 1.92528 0.00000 0.00000 0.00002 0.00002 1.92530 A12 1.86062 -0.00000 0.00000 0.00001 0.00001 1.86063 A13 1.98567 0.00000 0.00000 -0.00003 -0.00003 1.98564 A14 1.93032 0.00000 0.00000 0.00002 0.00002 1.93033 A15 1.91910 -0.00000 0.00000 -0.00002 -0.00002 1.91908 A16 1.89296 -0.00000 0.00000 0.00001 0.00001 1.89297 A17 1.89607 0.00000 0.00000 0.00001 0.00001 1.89608 A18 1.83313 0.00000 0.00000 0.00002 0.00002 1.83315 A19 2.13913 -0.00000 0.00000 -0.00002 -0.00002 2.13911 A20 1.96530 0.00000 0.00000 0.00002 0.00002 1.96532 A21 2.17812 0.00000 0.00000 0.00000 0.00000 2.17812 A22 2.14149 -0.00000 0.00000 -0.00001 -0.00001 2.14148 A23 2.13909 0.00000 0.00000 -0.00001 -0.00001 2.13908 A24 2.00259 0.00000 0.00000 0.00001 0.00001 2.00261 A25 1.94040 0.00000 0.00000 0.00004 0.00004 1.94044 A26 1.92062 -0.00000 0.00000 -0.00002 -0.00002 1.92060 A27 1.86930 -0.00000 0.00000 -0.00000 -0.00000 1.86930 A28 1.90366 0.00000 0.00000 0.00002 0.00002 1.90368 A29 1.93772 -0.00000 0.00000 -0.00004 -0.00004 1.93768 A30 1.89143 0.00000 0.00000 0.00000 0.00000 1.89143 A31 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 A32 1.93843 0.00000 0.00000 0.00001 0.00001 1.93844 A33 1.92874 -0.00000 0.00000 -0.00001 -0.00001 1.92872 A34 1.87520 -0.00000 0.00000 -0.00000 -0.00000 1.87520 A35 1.88659 0.00000 0.00000 0.00000 0.00000 1.88659 A36 1.88319 0.00000 0.00000 0.00000 0.00000 1.88319 A37 1.94275 0.00000 0.00000 -0.00000 -0.00000 1.94275 A38 1.90924 0.00000 0.00000 0.00002 0.00002 1.90925 A39 1.96911 -0.00000 0.00000 -0.00002 -0.00002 1.96909 A40 1.88158 -0.00000 0.00000 -0.00001 -0.00001 1.88157 A41 1.88910 0.00000 0.00000 0.00001 0.00001 1.88911 A42 1.86865 -0.00000 0.00000 0.00000 0.00000 1.86866 A43 2.23083 0.00001 0.00000 -0.00001 -0.00001 2.23082 A44 2.04895 0.00000 0.00000 0.00003 0.00003 2.04899 A45 2.00192 -0.00001 0.00000 -0.00002 -0.00002 2.00190 A46 2.10953 0.00000 0.00000 0.00001 0.00001 2.10954 A47 2.12044 -0.00000 0.00000 -0.00000 -0.00000 2.12044 A48 2.05272 -0.00000 0.00000 0.00000 0.00000 2.05272 A49 2.02926 -0.00000 0.00000 -0.00004 -0.00004 2.02922 A50 2.13697 -0.00000 0.00000 -0.00001 -0.00001 2.13696 A51 2.11695 0.00001 0.00000 0.00005 0.00005 2.11700 A52 1.92878 -0.00000 0.00000 -0.00011 -0.00011 1.92867 A53 1.92803 -0.00000 0.00000 0.00006 0.00006 1.92809 A54 1.91718 0.00000 0.00000 0.00003 0.00003 1.91720 A55 1.86495 0.00000 0.00000 0.00003 0.00003 1.86498 A56 1.91248 -0.00000 0.00000 -0.00007 -0.00007 1.91241 A57 1.91173 0.00000 0.00000 0.00007 0.00007 1.91180 A58 1.91176 -0.00000 0.00000 0.00001 0.00001 1.91177 A59 1.97642 -0.00000 0.00000 -0.00003 -0.00003 1.97639 A60 1.94294 0.00000 0.00000 0.00002 0.00002 1.94296 A61 1.89226 0.00000 0.00000 0.00000 0.00000 1.89227 A62 1.85240 0.00000 0.00000 0.00002 0.00002 1.85243 A63 1.88325 -0.00000 0.00000 -0.00002 -0.00002 1.88323 D1 -1.07446 0.00000 0.00000 -0.00005 -0.00005 -1.07451 D2 1.03167 -0.00000 0.00000 -0.00010 -0.00010 1.03157 D3 3.08631 -0.00000 0.00000 -0.00007 -0.00007 3.08624 D4 1.03481 0.00000 0.00000 -0.00006 -0.00006 1.03475 D5 3.14094 -0.00000 0.00000 -0.00011 -0.00011 3.14082 D6 -1.08761 -0.00000 0.00000 -0.00008 -0.00008 -1.08769 D7 3.07120 0.00000 0.00000 -0.00005 -0.00005 3.07115 D8 -1.10586 -0.00000 0.00000 -0.00010 -0.00010 -1.10596 D9 0.94878 0.00000 0.00000 -0.00006 -0.00006 0.94871 D10 0.74116 0.00000 0.00000 -0.00012 -0.00012 0.74104 D11 -1.36987 -0.00000 0.00000 -0.00015 -0.00015 -1.37002 D12 2.86084 -0.00000 0.00000 -0.00014 -0.00014 2.86070 D13 -1.36397 0.00000 0.00000 -0.00009 -0.00009 -1.36406 D14 2.80818 -0.00000 0.00000 -0.00013 -0.00013 2.80806 D15 0.75571 -0.00000 0.00000 -0.00012 -0.00012 0.75559 D16 2.90077 0.00000 0.00000 -0.00009 -0.00009 2.90068 D17 0.78973 0.00000 0.00000 -0.00012 -0.00012 0.78961 D18 -1.26274 -0.00000 0.00000 -0.00011 -0.00011 -1.26286 D19 0.81073 0.00000 0.00000 0.00020 0.00020 0.81092 D20 2.94620 0.00000 0.00000 0.00020 0.00020 2.94639 D21 -1.32035 0.00000 0.00000 0.00022 0.00022 -1.32012 D22 -1.30048 0.00000 0.00000 0.00023 0.00023 -1.30025 D23 0.83499 0.00000 0.00000 0.00023 0.00023 0.83522 D24 2.85163 0.00000 0.00000 0.00026 0.00026 2.85189 D25 2.93731 0.00000 0.00000 0.00022 0.00022 2.93753 D26 -1.21040 0.00000 0.00000 0.00022 0.00022 -1.21018 D27 0.80624 0.00000 0.00000 0.00024 0.00024 0.80648 D28 -0.26439 0.00000 0.00000 -0.00015 -0.00015 -0.26454 D29 2.91398 0.00000 0.00000 -0.00016 -0.00016 2.91382 D30 -2.42031 -0.00000 0.00000 -0.00015 -0.00015 -2.42046 D31 0.75806 -0.00000 0.00000 -0.00017 -0.00017 0.75789 D32 1.87936 -0.00000 0.00000 -0.00019 -0.00019 1.87917 D33 -1.22546 -0.00000 0.00000 -0.00021 -0.00021 -1.22566 D34 -0.07152 -0.00000 0.00000 -0.00005 -0.00005 -0.07157 D35 3.07569 -0.00000 0.00000 0.00004 0.00004 3.07573 D36 3.02872 -0.00000 0.00000 -0.00003 -0.00003 3.02869 D37 -0.10725 -0.00000 0.00000 0.00005 0.00005 -0.10719 D38 0.70548 0.00000 0.00000 0.00001 0.00001 0.70549 D39 2.81990 -0.00000 0.00000 -0.00000 -0.00000 2.81990 D40 -1.33773 -0.00000 0.00000 -0.00004 -0.00004 -1.33777 D41 -2.39836 0.00000 0.00000 -0.00001 -0.00001 -2.39837 D42 -0.28395 -0.00000 0.00000 -0.00002 -0.00002 -0.28397 D43 1.84161 -0.00000 0.00000 -0.00005 -0.00005 1.84156 D44 -0.16585 0.00000 0.00000 0.00018 0.00018 -0.16567 D45 1.95512 0.00000 0.00000 0.00019 0.00019 1.95531 D46 -2.24504 0.00000 0.00000 0.00018 0.00018 -2.24486 D47 2.97052 -0.00000 0.00000 0.00010 0.00010 2.97062 D48 -1.19169 -0.00000 0.00000 0.00011 0.00011 -1.19159 D49 0.89134 0.00000 0.00000 0.00010 0.00010 0.89144 D50 -0.75341 -0.00000 0.00000 -0.00033 -0.00033 -0.75374 D51 2.45013 -0.00000 0.00000 -0.00036 -0.00036 2.44977 D52 2.39339 -0.00000 0.00000 -0.00025 -0.00025 2.39315 D53 -0.68625 -0.00000 0.00000 -0.00028 -0.00028 -0.68653 D54 1.02598 0.00000 0.00000 0.00007 0.00007 1.02606 D55 3.11894 0.00000 0.00000 0.00008 0.00008 3.11902 D56 -1.07482 0.00000 0.00000 0.00008 0.00008 -1.07474 D57 -1.10695 -0.00000 0.00000 0.00003 0.00003 -1.10693 D58 0.98601 -0.00000 0.00000 0.00003 0.00003 0.98604 D59 3.07543 -0.00000 0.00000 0.00003 0.00003 3.07546 D60 3.06469 0.00000 0.00000 0.00006 0.00006 3.06475 D61 -1.12554 0.00000 0.00000 0.00006 0.00006 -1.12548 D62 0.96388 0.00000 0.00000 0.00006 0.00006 0.96395 D63 -1.20829 -0.00000 0.00000 0.00006 0.00006 -1.20823 D64 0.86922 -0.00000 0.00000 0.00006 0.00006 0.86927 D65 2.94713 -0.00000 0.00000 0.00006 0.00006 2.94719 D66 0.91308 0.00000 0.00000 0.00008 0.00008 0.91316 D67 2.99058 0.00000 0.00000 0.00008 0.00008 2.99066 D68 -1.21469 0.00000 0.00000 0.00009 0.00009 -1.21460 D69 3.00341 0.00000 0.00000 0.00009 0.00009 3.00350 D70 -1.20227 0.00000 0.00000 0.00009 0.00009 -1.20218 D71 0.87564 0.00000 0.00000 0.00009 0.00009 0.87573 D72 -3.11722 -0.00000 0.00000 -0.00024 -0.00024 -3.11746 D73 -0.01003 -0.00000 0.00000 0.00003 0.00003 -0.01000 D74 -0.03617 -0.00000 0.00000 -0.00020 -0.00020 -0.03637 D75 3.07102 -0.00000 0.00000 0.00007 0.00007 3.07108 D76 3.10274 0.00001 0.00000 0.00162 0.00162 3.10436 D77 -0.03458 0.00001 0.00000 0.00162 0.00162 -0.03296 D78 -0.00575 0.00001 0.00000 0.00136 0.00136 -0.00439 D79 3.14012 0.00001 0.00000 0.00136 0.00136 3.14148 D80 -1.02195 -0.00000 0.00000 -0.00113 -0.00113 -1.02307 D81 1.03819 -0.00000 0.00000 -0.00112 -0.00112 1.03707 D82 -3.13418 0.00000 0.00000 -0.00098 -0.00098 -3.13516 D83 2.11542 -0.00000 0.00000 -0.00113 -0.00113 2.11429 D84 -2.10763 -0.00000 0.00000 -0.00112 -0.00112 -2.10875 D85 0.00319 0.00000 0.00000 -0.00098 -0.00098 0.00221 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003044 0.001800 NO RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-3.481568D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5265 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5468 -DE/DX = 0.0 ! ! R3 R(1,33) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,34) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5272 -DE/DX = 0.0 ! ! R6 R(2,31) 1.0977 -DE/DX = 0.0 ! ! R7 R(2,32) 1.0967 -DE/DX = 0.0 ! ! R8 R(3,4) 1.515 -DE/DX = 0.0 ! ! R9 R(3,29) 1.0999 -DE/DX = 0.0 ! ! R10 R(3,30) 1.1027 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3583 -DE/DX = 0.0 ! ! R12 R(4,25) 1.511 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5489 -DE/DX = 0.0 ! ! R14 R(5,15) 1.4708 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5476 -DE/DX = 0.0 ! ! R16 R(6,11) 1.5479 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0955 -DE/DX = 0.0 ! ! R18 R(7,9) 1.0956 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0972 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0963 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0967 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0943 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3487 -DE/DX = 0.0 ! ! R24 R(15,24) 1.0891 -DE/DX = 0.0 ! ! R25 R(16,17) 1.4864 -DE/DX = 0.0 ! ! R26 R(16,23) 1.0873 -DE/DX = 0.0 ! ! R27 R(17,18) 1.5204 -DE/DX = 0.0 ! ! R28 R(17,22) 1.2239 -DE/DX = 0.0 ! ! R29 R(18,19) 1.0977 -DE/DX = 0.0 ! ! R30 R(18,20) 1.0978 -DE/DX = 0.0 ! ! R31 R(18,21) 1.0916 -DE/DX = 0.0 ! ! R32 R(25,26) 1.0984 -DE/DX = 0.0 ! ! R33 R(25,27) 1.0913 -DE/DX = 0.0 ! ! R34 R(25,28) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.9389 -DE/DX = 0.0 ! ! A2 A(2,1,33) 108.4992 -DE/DX = 0.0 ! ! A3 A(2,1,34) 111.0378 -DE/DX = 0.0 ! ! A4 A(6,1,33) 108.9167 -DE/DX = 0.0 ! ! A5 A(6,1,34) 108.7569 -DE/DX = 0.0 ! ! A6 A(33,1,34) 106.4682 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.1487 -DE/DX = 0.0 ! ! A8 A(1,2,31) 110.2608 -DE/DX = 0.0 ! ! A9 A(1,2,32) 110.7065 -DE/DX = 0.0 ! ! A10 A(3,2,31) 109.7827 -DE/DX = 0.0 ! ! A11 A(3,2,32) 110.3114 -DE/DX = 0.0 ! ! A12 A(31,2,32) 106.6064 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.7686 -DE/DX = 0.0 ! ! A14 A(2,3,29) 110.6 -DE/DX = 0.0 ! ! A15 A(2,3,30) 109.9551 -DE/DX = 0.0 ! ! A16 A(4,3,29) 108.4591 -DE/DX = 0.0 ! ! A17 A(4,3,30) 108.6372 -DE/DX = 0.0 ! ! A18 A(29,3,30) 105.0319 -DE/DX = 0.0 ! ! A19 A(3,4,5) 122.5618 -DE/DX = 0.0 ! ! A20 A(3,4,25) 112.6043 -DE/DX = 0.0 ! ! A21 A(5,4,25) 124.7973 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.698 -DE/DX = 0.0 ! ! A23 A(4,5,15) 122.5603 -DE/DX = 0.0 ! ! A24 A(6,5,15) 114.741 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.179 -DE/DX = 0.0 ! ! A26 A(1,6,7) 110.042 -DE/DX = 0.0 ! ! A27 A(1,6,11) 107.1028 -DE/DX = 0.0 ! ! A28 A(5,6,7) 109.0726 -DE/DX = 0.0 ! ! A29 A(5,6,11) 111.0211 -DE/DX = 0.0 ! ! A30 A(7,6,11) 108.3712 -DE/DX = 0.0 ! ! A31 A(6,7,8) 111.6814 -DE/DX = 0.0 ! ! A32 A(6,7,9) 111.0642 -DE/DX = 0.0 ! ! A33 A(6,7,10) 110.5077 -DE/DX = 0.0 ! ! A34 A(8,7,9) 107.4408 -DE/DX = 0.0 ! ! A35 A(8,7,10) 108.0936 -DE/DX = 0.0 ! ! A36 A(9,7,10) 107.8988 -DE/DX = 0.0 ! ! A37 A(6,11,12) 111.3111 -DE/DX = 0.0 ! ! A38 A(6,11,13) 109.3922 -DE/DX = 0.0 ! ! A39 A(6,11,14) 112.8206 -DE/DX = 0.0 ! ! A40 A(12,11,13) 107.8059 -DE/DX = 0.0 ! ! A41 A(12,11,14) 108.238 -DE/DX = 0.0 ! ! A42 A(13,11,14) 107.0661 -DE/DX = 0.0 ! ! A43 A(5,15,16) 127.8164 -DE/DX = 0.0 ! ! A44 A(5,15,24) 117.3984 -DE/DX = 0.0 ! ! A45 A(16,15,24) 114.7005 -DE/DX = 0.0 ! ! A46 A(15,16,17) 120.8676 -DE/DX = 0.0 ! ! A47 A(15,16,23) 121.4924 -DE/DX = 0.0 ! ! A48 A(17,16,23) 117.6124 -DE/DX = 0.0 ! ! A49 A(16,17,18) 116.2657 -DE/DX = 0.0 ! ! A50 A(16,17,22) 122.4389 -DE/DX = 0.0 ! ! A51 A(18,17,22) 121.295 -DE/DX = 0.0 ! ! A52 A(17,18,19) 110.5046 -DE/DX = 0.0 ! ! A53 A(17,18,20) 110.4713 -DE/DX = 0.0 ! ! A54 A(17,18,21) 109.8477 -DE/DX = 0.0 ! ! A55 A(19,18,20) 106.8553 -DE/DX = 0.0 ! ! A56 A(19,18,21) 109.5728 -DE/DX = 0.0 ! ! A57 A(20,18,21) 109.5381 -DE/DX = 0.0 ! ! A58 A(4,25,26) 109.5362 -DE/DX = 0.0 ! ! A59 A(4,25,27) 113.2386 -DE/DX = 0.0 ! ! A60 A(4,25,28) 111.3233 -DE/DX = 0.0 ! ! A61 A(26,25,27) 108.4189 -DE/DX = 0.0 ! ! A62 A(26,25,28) 106.1363 -DE/DX = 0.0 ! ! A63 A(27,25,28) 107.901 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -61.5647 -DE/DX = 0.0 ! ! D2 D(6,1,2,31) 59.1046 -DE/DX = 0.0 ! ! D3 D(6,1,2,32) 176.8287 -DE/DX = 0.0 ! ! D4 D(33,1,2,3) 59.2867 -DE/DX = 0.0 ! ! D5 D(33,1,2,31) 179.956 -DE/DX = 0.0 ! ! D6 D(33,1,2,32) -62.3199 -DE/DX = 0.0 ! ! D7 D(34,1,2,3) 175.9639 -DE/DX = 0.0 ! ! D8 D(34,1,2,31) -63.3668 -DE/DX = 0.0 ! ! D9 D(34,1,2,32) 54.3573 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 42.4588 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -78.4966 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) 163.9059 -DE/DX = 0.0 ! ! D13 D(33,1,6,5) -78.1549 -DE/DX = 0.0 ! ! D14 D(33,1,6,7) 160.8898 -DE/DX = 0.0 ! ! D15 D(33,1,6,11) 43.2923 -DE/DX = 0.0 ! ! D16 D(34,1,6,5) 166.1964 -DE/DX = 0.0 ! ! D17 D(34,1,6,7) 45.2411 -DE/DX = 0.0 ! ! D18 D(34,1,6,11) -72.3564 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 46.4625 -DE/DX = 0.0 ! ! D20 D(1,2,3,29) 168.8159 -DE/DX = 0.0 ! ! D21 D(1,2,3,30) -75.6375 -DE/DX = 0.0 ! ! D22 D(31,2,3,4) -74.4989 -DE/DX = 0.0 ! ! D23 D(31,2,3,29) 47.8545 -DE/DX = 0.0 ! ! D24 D(31,2,3,30) 163.4011 -DE/DX = 0.0 ! ! D25 D(32,2,3,4) 168.3081 -DE/DX = 0.0 ! ! D26 D(32,2,3,29) -69.3385 -DE/DX = 0.0 ! ! D27 D(32,2,3,30) 46.2081 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -15.1569 -DE/DX = 0.0 ! ! D29 D(2,3,4,25) 166.9494 -DE/DX = 0.0 ! ! D30 D(29,3,4,5) -138.6824 -DE/DX = 0.0 ! ! D31 D(29,3,4,25) 43.4239 -DE/DX = 0.0 ! ! D32 D(30,3,4,5) 107.6685 -DE/DX = 0.0 ! ! D33 D(30,3,4,25) -70.2252 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -4.1009 -DE/DX = 0.0 ! ! D35 D(3,4,5,15) 176.2263 -DE/DX = 0.0 ! ! D36 D(25,4,5,6) 173.531 -DE/DX = 0.0 ! ! D37 D(25,4,5,15) -6.1417 -DE/DX = 0.0 ! ! D38 D(3,4,25,26) 40.4217 -DE/DX = 0.0 ! ! D39 D(3,4,25,27) 161.5681 -DE/DX = 0.0 ! ! D40 D(3,4,25,28) -76.6484 -DE/DX = 0.0 ! ! D41 D(5,4,25,26) -137.4165 -DE/DX = 0.0 ! ! D42 D(5,4,25,27) -16.2701 -DE/DX = 0.0 ! ! D43 D(5,4,25,28) 105.5134 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -9.4923 -DE/DX = 0.0 ! ! D45 D(4,5,6,7) 112.0308 -DE/DX = 0.0 ! ! D46 D(4,5,6,11) -128.6208 -DE/DX = 0.0 ! ! D47 D(15,5,6,1) 170.204 -DE/DX = 0.0 ! ! D48 D(15,5,6,7) -68.2729 -DE/DX = 0.0 ! ! D49 D(15,5,6,11) 51.0755 -DE/DX = 0.0 ! ! D50 D(4,5,15,16) -43.186 -DE/DX = 0.0 ! ! D51 D(4,5,15,24) 140.3617 -DE/DX = 0.0 ! ! D52 D(6,5,15,16) 137.1172 -DE/DX = 0.0 ! ! D53 D(6,5,15,24) -39.3351 -DE/DX = 0.0 ! ! D54 D(1,6,7,8) 58.7888 -DE/DX = 0.0 ! ! D55 D(1,6,7,9) 178.7067 -DE/DX = 0.0 ! ! D56 D(1,6,7,10) -61.5782 -DE/DX = 0.0 ! ! D57 D(5,6,7,8) -63.4222 -DE/DX = 0.0 ! ! D58 D(5,6,7,9) 56.4957 -DE/DX = 0.0 ! ! D59 D(5,6,7,10) 176.2109 -DE/DX = 0.0 ! ! D60 D(11,6,7,8) 175.597 -DE/DX = 0.0 ! ! D61 D(11,6,7,9) -64.4851 -DE/DX = 0.0 ! ! D62 D(11,6,7,10) 55.2301 -DE/DX = 0.0 ! ! D63 D(1,6,11,12) -69.2263 -DE/DX = 0.0 ! ! D64 D(1,6,11,13) 49.8057 -DE/DX = 0.0 ! ! D65 D(1,6,11,14) 168.8616 -DE/DX = 0.0 ! ! D66 D(5,6,11,12) 52.3203 -DE/DX = 0.0 ! ! D67 D(5,6,11,13) 171.3523 -DE/DX = 0.0 ! ! D68 D(5,6,11,14) -69.5917 -DE/DX = 0.0 ! ! D69 D(7,6,11,12) 172.0879 -DE/DX = 0.0 ! ! D70 D(7,6,11,13) -68.8801 -DE/DX = 0.0 ! ! D71 D(7,6,11,14) 50.1759 -DE/DX = 0.0 ! ! D72 D(5,15,16,17) -178.6172 -DE/DX = 0.0 ! ! D73 D(5,15,16,23) -0.5729 -DE/DX = 0.0 ! ! D74 D(24,15,16,17) -2.0841 -DE/DX = 0.0 ! ! D75 D(24,15,16,23) 175.9602 -DE/DX = 0.0 ! ! D76 D(15,16,17,18) 177.8666 -DE/DX = 0.0 ! ! D77 D(15,16,17,22) -1.8883 -DE/DX = 0.0 ! ! D78 D(23,16,17,18) -0.2514 -DE/DX = 0.0 ! ! D79 D(23,16,17,22) 179.9937 -DE/DX = 0.0 ! ! D80 D(16,17,18,19) -58.6178 -DE/DX = 0.0 ! ! D81 D(16,17,18,20) 59.4196 -DE/DX = 0.0 ! ! D82 D(16,17,18,21) -179.6315 -DE/DX = 0.0 ! ! D83 D(22,17,18,19) 121.1401 -DE/DX = 0.0 ! ! D84 D(22,17,18,20) -120.8225 -DE/DX = 0.0 ! ! D85 D(22,17,18,21) 0.1264 -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 0.134812D+01 0.342659D+01 0.114299D+02 x -0.414916D+00 -0.105461D+01 -0.351780D+01 y -0.475709D+00 -0.120913D+01 -0.403323D+01 z 0.119121D+01 0.302775D+01 0.100995D+02 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 0.144686D+03 0.214403D+02 0.238555D+02 aniso 0.740321D+02 0.109704D+02 0.122062D+02 xx 0.139585D+03 0.206844D+02 0.230145D+02 yx 0.349942D+02 0.518561D+01 0.576977D+01 yy 0.153894D+03 0.228047D+02 0.253736D+02 zx 0.369024D+01 0.546838D+00 0.608439D+00 zy -0.229101D+02 -0.339493D+01 -0.377737D+01 zz 0.140580D+03 0.208317D+02 0.231784D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.17329945 0.15457223 0.10899462 6 0.88897414 1.04772392 2.63775632 6 3.77210911 0.97797667 2.53122303 6 4.86709154 2.13111314 0.15065711 6 3.44619412 2.60873009 -1.93293831 6 0.62331905 1.85972623 -2.12751610 6 -1.00849785 4.28623865 -2.16871120 1 -0.83001411 5.35799608 -0.40645973 1 -0.44095648 5.53844257 -3.71676593 1 -3.00939003 3.81163713 -2.43391238 6 0.10313466 0.35711067 -4.58275599 1 1.40316352 -1.24433651 -4.77511558 1 -1.82700382 -0.39592428 -4.53274492 1 0.25592240 1.52267410 -6.28402496 6 4.47373963 3.86752376 -4.18787610 6 6.00855214 5.90022135 -4.27996532 6 6.83087294 6.97469927 -6.74140912 6 8.47887537 9.32477273 -6.61595627 1 7.49602202 10.84880548 -5.60891072 1 10.22171640 8.93312813 -5.56115523 1 8.95297791 9.95027485 -8.52354239 8 6.22070651 6.04211066 -8.76807568 1 6.63985395 6.84692464 -2.56905737 1 3.86662648 3.16436845 -6.02431633 6 7.68025942 2.58052452 0.34256619 1 8.57503137 0.97657779 1.30979927 1 8.59191765 2.82679276 -1.49077421 1 8.10055731 4.25734958 1.49524394 1 4.58845695 1.95756812 4.17265434 1 4.44219122 -0.98889077 2.68748576 1 0.24793332 2.97803763 3.04463309 1 0.19721637 -0.14468252 4.18536803 1 0.50203461 -1.77886969 -0.24402392 1 -2.24435040 0.05289529 0.16557828 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.134812D+01 0.342659D+01 0.114299D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.134812D+01 0.342659D+01 0.114299D+02 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 0.144686D+03 0.214403D+02 0.238555D+02 aniso 0.740321D+02 0.109704D+02 0.122062D+02 xx 0.138865D+03 0.205777D+02 0.228958D+02 yx 0.255436D+02 0.378517D+01 0.421157D+01 yy 0.133170D+03 0.197337D+02 0.219568D+02 zx -0.414238D+01 -0.613838D+00 -0.682987D+00 zy -0.303930D+02 -0.450377D+01 -0.501112D+01 zz 0.162024D+03 0.240094D+02 0.267141D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C13H20O1\ZDANOVSKAIA\22-Aug -2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\b-ionone C13H20O\\0,1\C,-0.1095620157,0.0613239624,0.05160272 47\C,-0.0148009842,-0.0018893982,1.5737986312\C,1.4536421038,-0.104431 9953,1.9805272974\C,2.3564736966,0.8765566911,1.2610724482\C,1.9671548 226,1.54501462,0.1445845752\C,0.603017899,1.2973214506,-0.5460096408\C 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IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 1 hours 36 minutes 49.9 seconds. Elapsed time: 0 days 0 hours 8 minutes 4.9 seconds. File lengths (MBytes): RWF= 242 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 22 23:22:55 2020.