Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402052/Gau-3046.inp" -scrdir="/scratch/webmo-13362/402052/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 3047. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 2-Aug-2019 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-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=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; -------------------------------- C10H20O trans 4-tBu-cyclohexanol -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 C 10 B10 5 A9 6 D8 0 H 11 B11 10 A10 5 D9 0 H 11 B12 10 A11 5 D10 0 H 11 B13 10 A12 5 D11 0 C 10 B14 5 A13 6 D12 0 H 15 B15 10 A14 5 D13 0 H 15 B16 10 A15 5 D14 0 H 15 B17 10 A16 5 D15 0 C 10 B18 5 A17 6 D16 0 H 19 B19 10 A18 5 D17 0 H 19 B20 10 A19 5 D18 0 H 19 B21 10 A20 5 D19 0 H 4 B22 3 A21 2 D20 0 H 4 B23 3 A22 2 D21 0 H 3 B24 2 A23 1 D22 0 H 3 B25 2 A24 1 D23 0 H 2 B26 1 A25 6 D24 0 O 2 B27 1 A26 6 D25 0 H 28 B28 2 A27 1 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.53338 B2 1.53372 B3 1.53675 B4 1.54409 B5 1.53685 B6 1.11405 B7 1.11433 B8 1.11673 B9 1.56042 B10 1.54765 B11 1.11255 B12 1.11394 B13 1.11395 B14 1.54762 B15 1.11394 B16 1.11254 B17 1.11397 B18 1.54298 B19 1.11263 B20 1.11397 B21 1.11263 B22 1.11432 B23 1.11403 B24 1.116 B25 1.11661 B26 1.11814 B27 1.40968 B28 0.94223 B29 1.11599 B30 1.11662 A1 110.22079 A2 110.69629 A3 112.16197 A4 110.7298 A5 107.49836 A6 108.59058 A7 106.42582 A8 114.33406 A9 110.53788 A10 112.44257 A11 111.44303 A12 111.61415 A13 110.56404 A14 111.44535 A15 112.44378 A16 111.60713 A17 112.73004 A18 112.09082 A19 111.06574 A20 112.08902 A21 108.60486 A22 107.49966 A23 109.72899 A24 109.65009 A25 110.19041 A26 109.49491 A27 107.43914 A28 109.59335 A29 109.71605 D1 56.88376 D2 -57.51051 D3 -56.80658 D4 179.79823 D5 -64.38708 D6 58.55808 D7 175.31736 D8 -175.86119 D9 -68.70359 D10 52.86525 D11 172.72896 D12 -58.01248 D13 -52.95287 D14 68.62441 D15 -172.8114 D16 63.07276 D17 60.72094 D18 179.9636 D19 -60.78605 D20 64.24895 D21 -179.92848 D22 -64.08019 D23 178.53558 D24 64.77218 D25 -177.54949 D26 -173.54536 D27 64.20471 D28 -178.45253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5334 estimate D2E/DX2 ! ! R2 R(1,6) 1.5368 estimate D2E/DX2 ! ! R3 R(1,30) 1.116 estimate D2E/DX2 ! ! R4 R(1,31) 1.1166 estimate D2E/DX2 ! ! R5 R(2,3) 1.5337 estimate D2E/DX2 ! ! R6 R(2,27) 1.1181 estimate D2E/DX2 ! ! R7 R(2,28) 1.4097 estimate D2E/DX2 ! ! R8 R(3,4) 1.5367 estimate D2E/DX2 ! ! R9 R(3,25) 1.116 estimate D2E/DX2 ! ! R10 R(3,26) 1.1166 estimate D2E/DX2 ! ! R11 R(4,5) 1.5441 estimate D2E/DX2 ! ! R12 R(4,23) 1.1143 estimate D2E/DX2 ! ! R13 R(4,24) 1.114 estimate D2E/DX2 ! ! R14 R(5,6) 1.5441 estimate D2E/DX2 ! ! R15 R(5,9) 1.1167 estimate D2E/DX2 ! ! R16 R(5,10) 1.5604 estimate D2E/DX2 ! ! R17 R(6,7) 1.114 estimate D2E/DX2 ! ! R18 R(6,8) 1.1143 estimate D2E/DX2 ! ! R19 R(10,11) 1.5476 estimate D2E/DX2 ! ! R20 R(10,15) 1.5476 estimate D2E/DX2 ! ! R21 R(10,19) 1.543 estimate D2E/DX2 ! ! R22 R(11,12) 1.1125 estimate D2E/DX2 ! ! R23 R(11,13) 1.1139 estimate D2E/DX2 ! ! R24 R(11,14) 1.1139 estimate D2E/DX2 ! ! R25 R(15,16) 1.1139 estimate D2E/DX2 ! ! R26 R(15,17) 1.1125 estimate D2E/DX2 ! ! R27 R(15,18) 1.114 estimate D2E/DX2 ! ! R28 R(19,20) 1.1126 estimate D2E/DX2 ! ! R29 R(19,21) 1.114 estimate D2E/DX2 ! ! R30 R(19,22) 1.1126 estimate D2E/DX2 ! ! R31 R(28,29) 0.9422 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.7298 estimate D2E/DX2 ! ! A2 A(2,1,30) 109.5934 estimate D2E/DX2 ! ! A3 A(2,1,31) 109.716 estimate D2E/DX2 ! ! A4 A(6,1,30) 109.5879 estimate D2E/DX2 ! ! A5 A(6,1,31) 110.0307 estimate D2E/DX2 ! ! A6 A(30,1,31) 107.1107 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.2208 estimate D2E/DX2 ! ! A8 A(1,2,27) 110.1904 estimate D2E/DX2 ! ! A9 A(1,2,28) 109.4949 estimate D2E/DX2 ! ! A10 A(3,2,27) 109.993 estimate D2E/DX2 ! ! A11 A(3,2,28) 109.6841 estimate D2E/DX2 ! ! A12 A(27,2,28) 107.2048 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.6963 estimate D2E/DX2 ! ! A14 A(2,3,25) 109.729 estimate D2E/DX2 ! ! A15 A(2,3,26) 109.6501 estimate D2E/DX2 ! ! A16 A(4,3,25) 109.496 estimate D2E/DX2 ! ! A17 A(4,3,26) 110.0878 estimate D2E/DX2 ! ! A18 A(25,3,26) 107.1111 estimate D2E/DX2 ! ! A19 A(3,4,5) 112.162 estimate D2E/DX2 ! ! A20 A(3,4,23) 108.6049 estimate D2E/DX2 ! ! A21 A(3,4,24) 107.4997 estimate D2E/DX2 ! ! A22 A(5,4,23) 109.977 estimate D2E/DX2 ! ! A23 A(5,4,24) 111.1048 estimate D2E/DX2 ! ! A24 A(23,4,24) 107.3244 estimate D2E/DX2 ! ! A25 A(4,5,6) 108.6181 estimate D2E/DX2 ! ! A26 A(4,5,9) 106.448 estimate D2E/DX2 ! ! A27 A(4,5,10) 114.3101 estimate D2E/DX2 ! ! A28 A(6,5,9) 106.4258 estimate D2E/DX2 ! ! A29 A(6,5,10) 114.3341 estimate D2E/DX2 ! ! A30 A(9,5,10) 106.0801 estimate D2E/DX2 ! ! A31 A(1,6,5) 112.2057 estimate D2E/DX2 ! ! A32 A(1,6,7) 107.4984 estimate D2E/DX2 ! ! A33 A(1,6,8) 108.5906 estimate D2E/DX2 ! ! A34 A(5,6,7) 111.0953 estimate D2E/DX2 ! ! A35 A(5,6,8) 109.9568 estimate D2E/DX2 ! ! A36 A(7,6,8) 107.3245 estimate D2E/DX2 ! ! A37 A(5,10,11) 110.5379 estimate D2E/DX2 ! ! A38 A(5,10,15) 110.564 estimate D2E/DX2 ! ! A39 A(5,10,19) 112.73 estimate D2E/DX2 ! ! A40 A(11,10,15) 106.6392 estimate D2E/DX2 ! ! A41 A(11,10,19) 108.0678 estimate D2E/DX2 ! ! A42 A(15,10,19) 108.0682 estimate D2E/DX2 ! ! A43 A(10,11,12) 112.4426 estimate D2E/DX2 ! ! A44 A(10,11,13) 111.443 estimate D2E/DX2 ! ! A45 A(10,11,14) 111.6142 estimate D2E/DX2 ! ! A46 A(12,11,13) 108.1086 estimate D2E/DX2 ! ! A47 A(12,11,14) 105.6807 estimate D2E/DX2 ! ! A48 A(13,11,14) 107.2308 estimate D2E/DX2 ! ! A49 A(10,15,16) 111.4454 estimate D2E/DX2 ! ! A50 A(10,15,17) 112.4438 estimate D2E/DX2 ! ! A51 A(10,15,18) 111.6071 estimate D2E/DX2 ! ! A52 A(16,15,17) 108.1131 estimate D2E/DX2 ! ! A53 A(16,15,18) 107.2292 estimate D2E/DX2 ! ! A54 A(17,15,18) 105.6813 estimate D2E/DX2 ! ! A55 A(10,19,20) 112.0908 estimate D2E/DX2 ! ! A56 A(10,19,21) 111.0657 estimate D2E/DX2 ! ! A57 A(10,19,22) 112.089 estimate D2E/DX2 ! ! A58 A(20,19,21) 106.6916 estimate D2E/DX2 ! ! A59 A(20,19,22) 107.895 estimate D2E/DX2 ! ! A60 A(21,19,22) 106.6986 estimate D2E/DX2 ! ! A61 A(2,28,29) 107.4391 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -56.8066 estimate D2E/DX2 ! ! D2 D(6,1,2,27) 64.7722 estimate D2E/DX2 ! ! D3 D(6,1,2,28) -177.5495 estimate D2E/DX2 ! ! D4 D(30,1,2,3) 64.2047 estimate D2E/DX2 ! ! D5 D(30,1,2,27) -174.2165 estimate D2E/DX2 ! ! D6 D(30,1,2,28) -56.5382 estimate D2E/DX2 ! ! D7 D(31,1,2,3) -178.4525 estimate D2E/DX2 ! ! D8 D(31,1,2,27) -56.8738 estimate D2E/DX2 ! ! D9 D(31,1,2,28) 60.8046 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 57.3654 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 179.7982 estimate D2E/DX2 ! ! D12 D(2,1,6,8) -64.3871 estimate D2E/DX2 ! ! D13 D(30,1,6,5) -63.6491 estimate D2E/DX2 ! ! D14 D(30,1,6,7) 58.7837 estimate D2E/DX2 ! ! D15 D(30,1,6,8) 174.5984 estimate D2E/DX2 ! ! D16 D(31,1,6,5) 178.8262 estimate D2E/DX2 ! ! D17 D(31,1,6,7) -58.741 estimate D2E/DX2 ! ! D18 D(31,1,6,8) 57.0737 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 56.8838 estimate D2E/DX2 ! ! D20 D(1,2,3,25) -64.0802 estimate D2E/DX2 ! ! D21 D(1,2,3,26) 178.5356 estimate D2E/DX2 ! ! D22 D(27,2,3,4) -64.8122 estimate D2E/DX2 ! ! D23 D(27,2,3,25) 174.2238 estimate D2E/DX2 ! ! D24 D(27,2,3,26) 56.8396 estimate D2E/DX2 ! ! D25 D(28,2,3,4) 177.5132 estimate D2E/DX2 ! ! D26 D(28,2,3,25) 56.5493 estimate D2E/DX2 ! ! D27 D(28,2,3,26) -60.835 estimate D2E/DX2 ! ! D28 D(1,2,28,29) -173.5454 estimate D2E/DX2 ! ! D29 D(3,2,28,29) 65.3863 estimate D2E/DX2 ! ! D30 D(27,2,28,29) -54.0139 estimate D2E/DX2 ! ! D31 D(2,3,4,5) -57.5105 estimate D2E/DX2 ! ! D32 D(2,3,4,23) 64.249 estimate D2E/DX2 ! ! D33 D(2,3,4,24) -179.9285 estimate D2E/DX2 ! ! D34 D(25,3,4,5) 63.5914 estimate D2E/DX2 ! ! D35 D(25,3,4,23) -174.6491 estimate D2E/DX2 ! ! D36 D(25,3,4,24) -58.8266 estimate D2E/DX2 ! ! D37 D(26,3,4,5) -178.9044 estimate D2E/DX2 ! ! D38 D(26,3,4,23) -57.145 estimate D2E/DX2 ! ! D39 D(26,3,4,24) 58.6776 estimate D2E/DX2 ! ! D40 D(3,4,5,6) 55.7698 estimate D2E/DX2 ! ! D41 D(3,4,5,9) -58.4714 estimate D2E/DX2 ! ! D42 D(3,4,5,10) -175.2318 estimate D2E/DX2 ! ! D43 D(23,4,5,6) -65.2017 estimate D2E/DX2 ! ! D44 D(23,4,5,9) -179.4429 estimate D2E/DX2 ! ! D45 D(23,4,5,10) 63.7967 estimate D2E/DX2 ! ! D46 D(24,4,5,6) 176.1173 estimate D2E/DX2 ! ! D47 D(24,4,5,9) 61.8761 estimate D2E/DX2 ! ! D48 D(24,4,5,10) -54.8843 estimate D2E/DX2 ! ! D49 D(4,5,6,1) -55.6977 estimate D2E/DX2 ! ! D50 D(4,5,6,7) -176.0669 estimate D2E/DX2 ! ! D51 D(4,5,6,8) 65.271 estimate D2E/DX2 ! ! D52 D(9,5,6,1) 58.5581 estimate D2E/DX2 ! ! D53 D(9,5,6,7) -61.8111 estimate D2E/DX2 ! ! D54 D(9,5,6,8) 179.5267 estimate D2E/DX2 ! ! D55 D(10,5,6,1) 175.3174 estimate D2E/DX2 ! ! D56 D(10,5,6,7) 54.9482 estimate D2E/DX2 ! ! D57 D(10,5,6,8) -63.714 estimate D2E/DX2 ! ! D58 D(4,5,10,11) 58.0694 estimate D2E/DX2 ! ! D59 D(4,5,10,15) 175.9181 estimate D2E/DX2 ! ! D60 D(4,5,10,19) -62.9967 estimate D2E/DX2 ! ! D61 D(6,5,10,11) -175.8612 estimate D2E/DX2 ! ! D62 D(6,5,10,15) -58.0125 estimate D2E/DX2 ! ! D63 D(6,5,10,19) 63.0728 estimate D2E/DX2 ! ! D64 D(9,5,10,11) -58.9029 estimate D2E/DX2 ! ! D65 D(9,5,10,15) 58.9458 estimate D2E/DX2 ! ! D66 D(9,5,10,19) -179.9689 estimate D2E/DX2 ! ! D67 D(5,10,11,12) -68.7036 estimate D2E/DX2 ! ! D68 D(5,10,11,13) 52.8652 estimate D2E/DX2 ! ! D69 D(5,10,11,14) 172.729 estimate D2E/DX2 ! ! D70 D(15,10,11,12) 171.0678 estimate D2E/DX2 ! ! D71 D(15,10,11,13) -67.3634 estimate D2E/DX2 ! ! D72 D(15,10,11,14) 52.5004 estimate D2E/DX2 ! ! D73 D(19,10,11,12) 55.0922 estimate D2E/DX2 ! ! D74 D(19,10,11,13) 176.661 estimate D2E/DX2 ! ! D75 D(19,10,11,14) -63.4753 estimate D2E/DX2 ! ! D76 D(5,10,15,16) -52.9529 estimate D2E/DX2 ! ! D77 D(5,10,15,17) 68.6244 estimate D2E/DX2 ! ! D78 D(5,10,15,18) -172.8114 estimate D2E/DX2 ! ! D79 D(11,10,15,16) 67.2589 estimate D2E/DX2 ! ! D80 D(11,10,15,17) -171.1638 estimate D2E/DX2 ! ! D81 D(11,10,15,18) -52.5996 estimate D2E/DX2 ! ! D82 D(19,10,15,16) -176.7657 estimate D2E/DX2 ! ! D83 D(19,10,15,17) -55.1884 estimate D2E/DX2 ! ! D84 D(19,10,15,18) 63.3757 estimate D2E/DX2 ! ! D85 D(5,10,19,20) 60.7209 estimate D2E/DX2 ! ! D86 D(5,10,19,21) 179.9636 estimate D2E/DX2 ! ! D87 D(5,10,19,22) -60.786 estimate D2E/DX2 ! ! D88 D(11,10,19,20) -61.7425 estimate D2E/DX2 ! ! D89 D(11,10,19,21) 57.5001 estimate D2E/DX2 ! ! D90 D(11,10,19,22) 176.7505 estimate D2E/DX2 ! ! D91 D(15,10,19,20) -176.7822 estimate D2E/DX2 ! ! D92 D(15,10,19,21) -57.5396 estimate D2E/DX2 ! ! D93 D(15,10,19,22) 61.7108 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 186 maximum allowed number of steps= 186. 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 1.533384 3 6 0 1.439189 0.000000 2.063495 4 6 0 2.220292 1.204064 1.514215 5 6 0 2.242534 1.228812 -0.029517 6 6 0 0.786903 1.202815 -0.543984 7 1 0 0.755655 1.148217 -1.656255 8 1 0 0.260285 2.137498 -0.242712 9 1 0 2.709513 0.267866 -0.354462 10 6 0 3.120489 2.364571 -0.641193 11 6 0 4.582332 2.246731 -0.146884 12 1 0 4.683970 2.476128 0.937003 13 1 0 4.991259 1.225912 -0.324570 14 1 0 5.251975 2.966288 -0.671002 15 6 0 3.163491 2.247418 -2.183771 16 1 0 3.473389 1.227205 -2.506253 17 1 0 2.181677 2.475669 -2.654605 18 1 0 3.886199 2.968237 -2.629917 19 6 0 2.606210 3.774408 -0.282484 20 1 0 2.602950 3.951698 0.815926 21 1 0 3.252405 4.562689 -0.731896 22 1 0 1.575032 3.952372 -0.660578 23 1 0 1.753476 2.138115 1.903254 24 1 0 3.252688 1.151309 1.929473 25 1 0 1.951411 -0.944817 1.762825 26 1 0 1.428186 0.026874 3.179729 27 1 0 -0.549557 0.894035 1.919301 28 8 0 -0.679296 -1.142116 2.003825 29 1 0 -0.749843 -1.063043 2.940076 30 1 0 0.457513 -0.946609 -0.374240 31 1 0 -1.050773 0.028387 -0.376701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533384 0.000000 3 C 2.515805 1.533715 0.000000 4 C 2.944879 2.525833 1.536750 0.000000 5 C 2.557305 2.996931 2.556568 1.544090 0.000000 6 C 1.536847 2.526150 2.944688 2.508145 1.544090 7 H 2.152347 3.473214 3.952488 3.492873 2.205353 8 H 2.166923 2.791265 3.358170 2.792798 2.190998 9 H 2.745698 3.313182 2.744448 2.146569 1.116726 10 C 3.967339 4.478552 3.966523 2.608240 1.560417 11 C 5.105599 5.372976 4.451171 3.070120 2.554328 12 H 5.380405 5.331647 4.234241 2.832143 2.906986 13 H 5.149842 5.465118 4.452293 3.325638 2.764517 14 H 6.068966 6.421948 5.551007 4.131793 3.533703 15 C 4.452799 5.373621 5.105230 3.956427 2.554708 16 H 4.455532 5.467095 5.150398 4.211289 2.765724 17 H 4.235042 5.331782 5.379656 4.358616 2.906793 18 H 5.552426 6.422308 6.068476 4.802227 3.534023 19 C 4.595463 4.933139 4.594748 3.159704 2.583856 20 H 4.801770 4.786022 4.304264 2.860687 2.873809 21 H 5.650836 6.043821 5.649788 4.170209 3.553578 22 H 4.305616 4.787007 4.802111 3.563605 2.874295 23 H 3.356872 2.789806 2.167024 1.114325 2.191258 24 H 3.953272 3.473093 2.152267 1.114031 2.205461 25 H 2.794322 2.180213 1.115999 2.179861 2.832297 26 H 3.485845 2.179653 1.116612 2.187954 3.522368 27 H 2.187471 1.118143 2.185224 2.816430 3.421365 28 O 2.404410 1.409676 2.407482 3.761900 4.277017 29 H 3.215023 1.916014 2.586564 3.999319 4.798479 30 H 1.115994 2.178168 2.793261 3.361405 2.835065 31 H 1.116617 2.180218 3.486441 3.956974 3.522418 6 7 8 9 10 6 C 0.000000 7 H 1.114048 0.000000 8 H 1.114327 1.795041 0.000000 9 H 2.146271 2.507438 3.083299 0.000000 10 C 2.608592 2.846455 2.896742 2.155757 0.000000 11 C 3.956354 4.257745 4.324489 2.732480 1.547648 12 H 4.359104 4.890807 4.590794 3.231529 2.224324 13 H 4.210142 4.440694 4.818694 2.474896 2.212821 14 H 4.802379 4.949040 5.078119 3.720993 2.214991 15 C 3.070549 2.698924 3.494052 2.733330 1.547618 16 H 3.326906 2.848651 4.034388 2.476700 2.212824 17 H 2.832009 2.189148 3.102150 3.231666 2.224307 18 H 4.132005 3.749773 4.419969 3.722134 2.214893 19 C 3.160910 3.494092 2.860843 3.508801 1.542982 20 H 3.564231 4.169374 3.146445 3.866753 2.215854 21 H 4.171663 4.329760 3.882479 4.345422 2.203940 22 H 2.862657 3.086427 2.279679 3.867342 2.215834 23 H 2.792494 3.826963 2.614343 3.083686 2.897277 24 H 3.492956 4.369511 3.826935 2.508360 2.845664 25 H 3.360026 4.183388 4.047562 2.555040 4.254186 26 H 3.957287 5.009635 4.187102 3.767013 4.788335 27 H 2.819440 3.814812 2.622279 4.022888 4.710397 28 O 3.760289 4.549824 4.084803 4.362752 5.807869 29 H 4.431069 5.318125 4.625361 4.959077 6.289157 30 H 2.181131 2.474015 3.093205 2.558681 4.257537 31 H 2.187308 2.480819 2.487002 3.767970 4.788229 11 12 13 14 15 11 C 0.000000 12 H 1.112548 0.000000 13 H 1.113942 1.802507 0.000000 14 H 1.113949 1.774420 1.793571 0.000000 15 C 2.482342 3.478993 2.800150 2.677127 0.000000 16 H 2.799252 3.857632 2.657757 3.091266 1.113941 17 H 3.479113 4.377342 3.858071 3.688105 1.112539 18 H 2.677803 3.688025 3.093781 2.388032 1.113972 19 C 2.501448 2.736744 3.490711 2.793577 2.501430 20 H 2.784218 2.553941 3.799298 3.193637 3.495276 21 H 2.733973 3.031228 3.784655 2.559391 2.734288 22 H 3.495275 3.794345 4.383731 3.806885 2.783916 23 H 3.495324 3.104141 4.034669 4.421782 4.324796 24 H 2.697992 2.188312 2.847614 3.748835 4.257721 25 H 4.555734 4.455528 4.279014 5.666920 5.218728 26 H 5.093403 4.650677 5.139386 6.171681 6.058814 27 H 5.695190 5.554974 5.987132 6.682939 5.696804 28 O 6.617746 6.557013 6.571467 7.695041 6.617546 29 H 6.993999 6.787073 6.989813 8.080669 7.247561 30 H 5.221422 5.594410 5.027641 6.195619 4.560540 31 H 6.058526 6.372168 6.159784 6.960065 5.094077 16 17 18 19 20 16 H 0.000000 17 H 1.802551 0.000000 18 H 1.793571 1.774437 0.000000 19 C 3.490758 2.737500 2.792620 0.000000 20 H 4.383765 3.794828 3.806279 1.112631 0.000000 21 H 3.784525 3.032973 2.558604 1.113969 1.786297 22 H 3.799580 2.554371 3.191913 1.112634 1.799077 23 H 4.819918 4.590357 5.078114 2.860430 2.278809 24 H 4.441861 4.890273 4.948798 3.491610 3.082909 25 H 5.025846 5.591640 6.192865 5.184895 5.029611 26 H 6.160685 6.372111 6.960275 5.236284 4.729892 27 H 5.990044 5.557141 6.683834 4.806587 4.528249 28 O 6.572616 6.555495 7.694824 6.339872 6.175045 29 H 7.262467 7.239941 8.292703 6.711849 6.395378 30 H 4.285611 4.459237 5.671859 5.187805 5.478394 31 H 5.142003 4.650459 6.171985 5.235941 5.492214 21 22 23 24 25 21 H 0.000000 22 H 1.786381 0.000000 23 H 3.881928 3.145886 0.000000 24 H 4.326708 4.167595 1.795024 0.000000 25 H 6.184566 5.476952 3.092470 2.472820 0.000000 26 H 6.261167 5.493546 2.488482 2.481189 1.795986 27 H 5.911243 4.530240 2.617624 3.810953 3.108167 28 O 7.448977 6.175342 4.085146 4.552563 2.649081 29 H 7.819862 6.597282 4.193927 4.684541 2.949011 30 H 6.188030 5.032976 4.047471 4.185852 2.607448 31 H 6.261263 4.730021 4.184849 5.009907 3.812847 26 27 28 29 30 26 H 0.000000 27 H 2.500423 0.000000 28 O 2.681561 2.042030 0.000000 29 H 2.447276 2.216360 0.942229 0.000000 30 H 3.810587 3.108454 2.643057 3.529299 0.000000 31 H 4.335139 2.504433 2.678614 3.504681 1.795981 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757342 1.282215 -0.213876 2 6 0 -2.477250 0.028247 0.296578 3 6 0 -1.778331 -1.233479 -0.224806 4 6 0 -0.297923 -1.243932 0.187363 5 6 0 0.456046 0.005489 -0.317307 6 6 0 -0.276335 1.264104 0.196233 7 1 0 0.193177 2.192136 -0.203039 8 1 0 -0.214897 1.312914 1.307793 9 1 0 0.351001 0.010581 -1.429070 10 6 0 1.989361 -0.009098 -0.028114 11 6 0 2.650705 -1.253591 -0.667703 12 1 0 2.343677 -2.200391 -0.170646 13 1 0 2.403081 -1.335014 -1.750717 14 1 0 3.760954 -1.216398 -0.584952 15 6 0 2.673007 1.228629 -0.657227 16 1 0 2.428502 1.322600 -1.739933 17 1 0 2.381706 2.176751 -0.153293 18 1 0 3.782338 1.171509 -0.573230 19 6 0 2.311401 -0.018360 1.480859 20 1 0 1.897827 -0.916232 1.991475 21 1 0 3.411551 -0.029346 1.655429 22 1 0 1.914475 0.882753 1.998933 23 1 0 -0.238679 -1.301305 1.298631 24 1 0 0.155993 -2.177192 -0.217669 25 1 0 -1.855492 -1.274412 -1.337381 26 1 0 -2.293833 -2.140205 0.173852 27 1 0 -2.494565 0.021379 1.414566 28 8 0 -3.817166 0.044064 -0.141101 29 1 0 -4.256682 -0.681650 0.268729 30 1 0 -1.837046 1.332945 -1.325863 31 1 0 -2.255793 2.194724 0.193194 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2232567 0.5941609 0.5393370 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 684.7853247883 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.27D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB3LYP) = -468.482223195 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0057 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.11777 -10.21947 -10.18705 -10.17606 -10.16948 Alpha occ. eigenvalues -- -10.16897 -10.16879 -10.16745 -10.16255 -10.16234 Alpha occ. eigenvalues -- -10.16220 -1.03237 -0.84333 -0.80117 -0.74395 Alpha occ. eigenvalues -- -0.72148 -0.68188 -0.68001 -0.61773 -0.60788 Alpha occ. eigenvalues -- -0.56282 -0.53260 -0.51620 -0.47914 -0.45726 Alpha occ. eigenvalues -- -0.44453 -0.43878 -0.43395 -0.42259 -0.41071 Alpha occ. eigenvalues -- -0.38635 -0.38289 -0.37889 -0.36804 -0.36513 Alpha occ. eigenvalues -- -0.36077 -0.34411 -0.34312 -0.33656 -0.32214 Alpha occ. eigenvalues -- -0.31452 -0.30752 -0.29662 -0.26918 Alpha virt. eigenvalues -- -0.00455 0.00104 0.01226 0.01608 0.02300 Alpha virt. eigenvalues -- 0.03597 0.03629 0.03938 0.04456 0.05415 Alpha virt. eigenvalues -- 0.06442 0.06521 0.06951 0.07480 0.07595 Alpha virt. eigenvalues -- 0.08102 0.08257 0.09927 0.10194 0.10468 Alpha virt. eigenvalues -- 0.10904 0.11404 0.11543 0.12529 0.13110 Alpha virt. eigenvalues -- 0.13421 0.13837 0.14097 0.15090 0.15579 Alpha virt. eigenvalues -- 0.15818 0.16458 0.17027 0.17047 0.17469 Alpha virt. eigenvalues -- 0.18112 0.18815 0.19062 0.19305 0.19592 Alpha virt. eigenvalues -- 0.19964 0.20862 0.21038 0.21548 0.21749 Alpha virt. eigenvalues -- 0.22352 0.23035 0.23067 0.23543 0.24116 Alpha virt. eigenvalues -- 0.24483 0.25196 0.25332 0.25914 0.26418 Alpha virt. eigenvalues -- 0.26659 0.27020 0.27738 0.28134 0.28779 Alpha virt. eigenvalues -- 0.28903 0.29074 0.29497 0.30756 0.31208 Alpha virt. eigenvalues -- 0.31823 0.32401 0.32441 0.32892 0.34405 Alpha virt. eigenvalues -- 0.35158 0.36691 0.37134 0.38117 0.41195 Alpha virt. eigenvalues -- 0.42177 0.42561 0.43198 0.43791 0.44777 Alpha virt. eigenvalues -- 0.46439 0.47231 0.47794 0.49804 0.50396 Alpha virt. eigenvalues -- 0.50985 0.51193 0.53209 0.54409 0.54637 Alpha virt. eigenvalues -- 0.54882 0.55046 0.56371 0.57695 0.58647 Alpha virt. eigenvalues -- 0.59321 0.59761 0.61212 0.61364 0.61744 Alpha virt. eigenvalues -- 0.62277 0.62555 0.63807 0.64259 0.64319 Alpha virt. eigenvalues -- 0.65659 0.66120 0.66288 0.66340 0.68371 Alpha virt. eigenvalues -- 0.68484 0.69323 0.69566 0.70620 0.70912 Alpha virt. eigenvalues -- 0.71934 0.72856 0.73915 0.74136 0.74554 Alpha virt. eigenvalues -- 0.75048 0.75450 0.76285 0.77830 0.78189 Alpha virt. eigenvalues -- 0.81194 0.81618 0.84383 0.85490 0.86224 Alpha virt. eigenvalues -- 0.88779 0.89540 0.90927 0.91117 0.92906 Alpha virt. eigenvalues -- 0.93358 0.93503 0.98583 1.00821 1.02202 Alpha virt. eigenvalues -- 1.02844 1.03572 1.04448 1.06005 1.06659 Alpha virt. eigenvalues -- 1.08771 1.10256 1.11346 1.12004 1.12492 Alpha virt. eigenvalues -- 1.14904 1.16047 1.16759 1.17926 1.19667 Alpha virt. eigenvalues -- 1.20039 1.21485 1.21736 1.24331 1.24413 Alpha virt. eigenvalues -- 1.26082 1.27077 1.28522 1.28732 1.29218 Alpha virt. eigenvalues -- 1.30656 1.31167 1.32593 1.33626 1.35102 Alpha virt. eigenvalues -- 1.35690 1.36950 1.37318 1.39639 1.40036 Alpha virt. eigenvalues -- 1.41765 1.42359 1.42921 1.46341 1.47401 Alpha virt. eigenvalues -- 1.48004 1.49115 1.51125 1.52210 1.53143 Alpha virt. eigenvalues -- 1.54900 1.57044 1.58066 1.59632 1.60581 Alpha virt. eigenvalues -- 1.64028 1.65659 1.67565 1.73710 1.75751 Alpha virt. eigenvalues -- 1.76814 1.77758 1.79959 1.81254 1.82239 Alpha virt. eigenvalues -- 1.83636 1.85750 1.88197 1.88523 1.90416 Alpha virt. eigenvalues -- 1.91338 1.94779 1.96899 1.98774 2.00206 Alpha virt. eigenvalues -- 2.01324 2.03494 2.04653 2.06357 2.07447 Alpha virt. eigenvalues -- 2.08941 2.13174 2.15230 2.18843 2.19980 Alpha virt. eigenvalues -- 2.20326 2.21110 2.23006 2.23581 2.24222 Alpha virt. eigenvalues -- 2.26542 2.27455 2.28252 2.29811 2.30320 Alpha virt. eigenvalues -- 2.30696 2.32718 2.33898 2.34150 2.34888 Alpha virt. eigenvalues -- 2.36091 2.36557 2.36796 2.37388 2.39127 Alpha virt. eigenvalues -- 2.39663 2.40517 2.41752 2.44309 2.45276 Alpha virt. eigenvalues -- 2.47078 2.48219 2.50438 2.51035 2.54820 Alpha virt. eigenvalues -- 2.59737 2.60297 2.67450 2.69183 2.70079 Alpha virt. eigenvalues -- 2.72318 2.73679 2.75547 2.76484 2.77439 Alpha virt. eigenvalues -- 2.77706 2.79349 2.80423 2.84026 2.86046 Alpha virt. eigenvalues -- 2.87623 2.89804 2.90718 2.93520 2.96661 Alpha virt. eigenvalues -- 2.97786 2.98341 2.99906 3.01571 3.02656 Alpha virt. eigenvalues -- 3.07993 3.08420 3.16103 3.19016 3.19793 Alpha virt. eigenvalues -- 3.22341 3.24296 3.27696 3.29429 3.30436 Alpha virt. eigenvalues -- 3.30617 3.32761 3.33629 3.34884 3.36740 Alpha virt. eigenvalues -- 3.37702 3.38244 3.39672 3.43448 3.46591 Alpha virt. eigenvalues -- 3.49565 3.50028 3.53416 3.54193 3.57304 Alpha virt. eigenvalues -- 3.58964 3.60036 3.60419 3.61228 3.61797 Alpha virt. eigenvalues -- 3.62853 3.65359 3.65644 3.66320 3.67143 Alpha virt. eigenvalues -- 3.67615 3.68030 3.68242 3.71724 3.72817 Alpha virt. eigenvalues -- 3.74775 3.75488 3.77747 3.78040 3.79762 Alpha virt. eigenvalues -- 3.81557 3.82596 3.83186 3.86313 3.88012 Alpha virt. eigenvalues -- 3.88786 3.97165 3.98368 3.99452 4.00639 Alpha virt. eigenvalues -- 4.04783 4.04964 4.10268 4.13790 4.16600 Alpha virt. eigenvalues -- 4.18653 4.19620 4.20742 4.21562 4.22229 Alpha virt. eigenvalues -- 4.24477 4.26276 4.31445 4.34071 4.35146 Alpha virt. eigenvalues -- 4.37564 4.40731 4.40954 4.48534 4.49479 Alpha virt. eigenvalues -- 4.51041 4.51835 4.57540 4.58869 5.13199 Alpha virt. eigenvalues -- 5.48719 5.88815 6.91432 7.01599 7.08254 Alpha virt. eigenvalues -- 7.18425 7.35475 23.75532 23.85696 23.92486 Alpha virt. eigenvalues -- 23.95804 23.96405 23.98182 24.02606 24.05029 Alpha virt. eigenvalues -- 24.05218 24.10062 50.01432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.994278 -0.245394 0.052275 -0.136829 0.126582 0.021340 2 C -0.245394 5.378517 0.178356 -0.003877 -0.142984 0.040492 3 C 0.052275 0.178356 5.934595 -0.661679 0.420426 -0.031929 4 C -0.136829 -0.003877 -0.661679 6.765469 -0.711060 0.088178 5 C 0.126582 -0.142984 0.420426 -0.711060 6.439972 -0.108507 6 C 0.021340 0.040492 -0.031929 0.088178 -0.108507 5.559471 7 H -0.013129 0.000882 -0.012471 0.017117 -0.069331 0.430738 8 H -0.047146 0.008111 0.022584 -0.046629 0.031980 0.396956 9 H -0.018362 0.019919 -0.011563 -0.074332 0.496465 -0.072858 10 C -0.127877 0.082130 -0.295854 0.612101 -0.965871 0.257938 11 C -0.015450 0.025305 0.083447 -0.132847 0.230204 -0.124673 12 H -0.001578 0.000420 0.003632 0.012780 -0.050971 0.000517 13 H -0.000475 -0.000733 -0.002343 -0.012270 0.012430 -0.001204 14 H 0.000656 -0.000161 0.000482 0.002056 0.028648 0.002066 15 C 0.021883 -0.003946 0.007709 -0.137899 0.142328 -0.031073 16 H -0.000860 -0.000630 -0.000133 -0.002414 0.016134 -0.014595 17 H 0.005033 0.000517 -0.001688 0.000024 -0.049603 0.011849 18 H 0.000660 -0.000225 0.000534 0.001901 0.030610 0.001909 19 C 0.029105 -0.056724 -0.034251 -0.020471 0.042750 -0.034800 20 H 0.001186 0.000487 0.000285 0.003323 -0.011579 -0.007685 21 H 0.000825 -0.000362 0.000990 0.002363 0.037791 0.002611 22 H 0.000552 0.000194 0.001948 -0.009674 -0.003871 0.000850 23 H 0.017801 -0.011537 -0.039835 0.405808 0.017227 -0.031019 24 H -0.005165 0.008443 0.021839 0.370706 -0.022461 0.000719 25 H -0.010741 -0.069282 0.491592 -0.117379 0.042372 0.012634 26 H 0.011514 -0.041212 0.424878 -0.033304 -0.007760 -0.000911 27 H -0.133138 0.493715 -0.073536 0.024008 0.005746 0.020798 28 O -0.163200 0.343374 -0.090939 0.044713 -0.015179 0.015756 29 H 0.039347 -0.016997 -0.036977 0.013930 0.001864 -0.004382 30 H 0.442960 -0.031946 -0.005171 0.003112 0.036787 -0.102409 31 H 0.432230 -0.039463 0.016273 -0.006037 -0.005924 -0.036377 7 8 9 10 11 12 1 C -0.013129 -0.047146 -0.018362 -0.127877 -0.015450 -0.001578 2 C 0.000882 0.008111 0.019919 0.082130 0.025305 0.000420 3 C -0.012471 0.022584 -0.011563 -0.295854 0.083447 0.003632 4 C 0.017117 -0.046629 -0.074332 0.612101 -0.132847 0.012780 5 C -0.069331 0.031980 0.496465 -0.965871 0.230204 -0.050971 6 C 0.430738 0.396956 -0.072858 0.257938 -0.124673 0.000517 7 H 0.603934 -0.039017 -0.006552 0.012410 -0.002416 0.000020 8 H -0.039017 0.593688 0.007721 -0.045417 -0.001394 0.000032 9 H -0.006552 0.007721 0.632635 -0.042493 -0.008942 0.000053 10 C 0.012410 -0.045417 -0.042493 5.996949 -0.102094 -0.004813 11 C -0.002416 -0.001394 -0.008942 -0.102094 5.704527 0.410981 12 H 0.000020 0.000032 0.000053 -0.004813 0.410981 0.570653 13 H 0.000015 0.000029 0.002966 -0.036584 0.404785 -0.030239 14 H -0.000036 0.000003 -0.000077 -0.028668 0.405256 -0.031872 15 C -0.006905 0.006098 -0.008368 -0.024965 -0.059622 0.020557 16 H 0.000176 0.000120 0.002994 -0.040738 -0.018058 -0.000123 17 H -0.002114 -0.000182 0.000054 -0.007261 0.020606 -0.000503 18 H 0.000199 -0.000099 -0.000082 -0.031450 -0.024348 0.000329 19 C -0.005990 0.004818 0.010522 0.144926 -0.217077 -0.021418 20 H 0.000069 0.000194 -0.000239 -0.020848 -0.004691 0.002038 21 H -0.000119 -0.000022 -0.000216 -0.031612 -0.022323 0.000089 22 H -0.000558 -0.000973 -0.000233 -0.024770 0.019478 0.000083 23 H -0.000136 0.000420 0.007781 -0.040549 0.005067 -0.000125 24 H -0.000416 -0.000057 -0.006540 -0.018741 0.004783 -0.002389 25 H -0.000054 -0.000461 0.000439 -0.007009 0.000400 0.000015 26 H 0.000139 -0.000064 0.000039 0.002418 -0.001182 0.000029 27 H -0.000020 -0.000903 -0.000674 0.008411 -0.000092 -0.000001 28 O -0.000462 -0.000305 -0.000632 0.000967 -0.000574 0.000001 29 H 0.000039 0.000003 0.000030 0.000991 -0.000269 0.000000 30 H -0.006922 0.007241 0.000338 -0.002232 0.000671 0.000002 31 H -0.006678 -0.005700 0.000120 -0.003762 -0.000203 0.000000 13 14 15 16 17 18 1 C -0.000475 0.000656 0.021883 -0.000860 0.005033 0.000660 2 C -0.000733 -0.000161 -0.003946 -0.000630 0.000517 -0.000225 3 C -0.002343 0.000482 0.007709 -0.000133 -0.001688 0.000534 4 C -0.012270 0.002056 -0.137899 -0.002414 0.000024 0.001901 5 C 0.012430 0.028648 0.142328 0.016134 -0.049603 0.030610 6 C -0.001204 0.002066 -0.031073 -0.014595 0.011849 0.001909 7 H 0.000015 -0.000036 -0.006905 0.000176 -0.002114 0.000199 8 H 0.000029 0.000003 0.006098 0.000120 -0.000182 -0.000099 9 H 0.002966 -0.000077 -0.008368 0.002994 0.000054 -0.000082 10 C -0.036584 -0.028668 -0.024965 -0.040738 -0.007261 -0.031450 11 C 0.404785 0.405256 -0.059622 -0.018058 0.020606 -0.024348 12 H -0.030239 -0.031872 0.020557 -0.000123 -0.000503 0.000329 13 H 0.560577 -0.029447 -0.018202 0.001202 -0.000120 0.000171 14 H -0.029447 0.560729 -0.025085 0.000177 0.000331 0.002336 15 C -0.018202 -0.025085 5.624912 0.407446 0.413719 0.406204 16 H 0.001202 0.000177 0.407446 0.560128 -0.030143 -0.029517 17 H -0.000120 0.000331 0.413719 -0.030143 0.569386 -0.031810 18 H 0.000171 0.002336 0.406204 -0.029517 -0.031810 0.560872 19 C 0.026897 -0.013477 -0.145523 0.026147 -0.022766 -0.014137 20 H -0.000108 0.000253 0.018137 -0.000479 0.000084 0.000032 21 H 0.000026 0.001826 -0.023510 0.000037 0.000110 0.001839 22 H -0.000482 0.000027 -0.003966 -0.000111 0.002042 0.000244 23 H 0.000113 -0.000099 -0.001723 0.000032 0.000037 0.000002 24 H 0.000011 0.000195 -0.000648 0.000013 0.000018 -0.000036 25 H 0.000028 -0.000006 0.000807 0.000009 0.000003 0.000000 26 H 0.000015 -0.000001 -0.000570 0.000000 0.000000 0.000000 27 H 0.000000 0.000000 -0.000434 0.000000 0.000000 0.000000 28 O 0.000000 0.000000 -0.000006 -0.000001 0.000000 0.000000 29 H 0.000000 0.000000 0.000038 0.000000 0.000000 0.000000 30 H 0.000008 0.000000 -0.001841 0.000052 0.000024 -0.000006 31 H 0.000000 0.000000 0.000916 0.000007 0.000011 -0.000002 19 20 21 22 23 24 1 C 0.029105 0.001186 0.000825 0.000552 0.017801 -0.005165 2 C -0.056724 0.000487 -0.000362 0.000194 -0.011537 0.008443 3 C -0.034251 0.000285 0.000990 0.001948 -0.039835 0.021839 4 C -0.020471 0.003323 0.002363 -0.009674 0.405808 0.370706 5 C 0.042750 -0.011579 0.037791 -0.003871 0.017227 -0.022461 6 C -0.034800 -0.007685 0.002611 0.000850 -0.031019 0.000719 7 H -0.005990 0.000069 -0.000119 -0.000558 -0.000136 -0.000416 8 H 0.004818 0.000194 -0.000022 -0.000973 0.000420 -0.000057 9 H 0.010522 -0.000239 -0.000216 -0.000233 0.007781 -0.006540 10 C 0.144926 -0.020848 -0.031612 -0.024770 -0.040549 -0.018741 11 C -0.217077 -0.004691 -0.022323 0.019478 0.005067 0.004783 12 H -0.021418 0.002038 0.000089 0.000083 -0.000125 -0.002389 13 H 0.026897 -0.000108 0.000026 -0.000482 0.000113 0.000011 14 H -0.013477 0.000253 0.001826 0.000027 -0.000099 0.000195 15 C -0.145523 0.018137 -0.023510 -0.003966 -0.001723 -0.000648 16 H 0.026147 -0.000479 0.000037 -0.000111 0.000032 0.000013 17 H -0.022766 0.000084 0.000110 0.002042 0.000037 0.000018 18 H -0.014137 0.000032 0.001839 0.000244 0.000002 -0.000036 19 C 5.639121 0.394326 0.409007 0.392375 0.008259 -0.012051 20 H 0.394326 0.567499 -0.030505 -0.031455 -0.001072 -0.000523 21 H 0.409007 -0.030505 0.557221 -0.030387 -0.000034 -0.000099 22 H 0.392375 -0.031455 -0.030387 0.566284 0.000217 0.000096 23 H 0.008259 -0.001072 -0.000034 0.000217 0.594595 -0.039673 24 H -0.012051 -0.000523 -0.000099 0.000096 -0.039673 0.610692 25 H 0.000793 -0.000005 0.000002 0.000004 0.007226 -0.006289 26 H 0.000790 0.000032 -0.000003 -0.000005 -0.006004 -0.007304 27 H -0.000120 0.000029 0.000001 0.000025 -0.001050 -0.000300 28 O 0.000952 0.000003 0.000000 0.000002 0.000315 -0.000782 29 H 0.000094 0.000000 0.000000 0.000000 0.000106 -0.000092 30 H 0.001170 0.000004 0.000001 -0.000005 -0.000451 -0.000058 31 H -0.000250 -0.000005 -0.000002 0.000039 -0.000031 0.000133 25 26 27 28 29 30 1 C -0.010741 0.011514 -0.133138 -0.163200 0.039347 0.442960 2 C -0.069282 -0.041212 0.493715 0.343374 -0.016997 -0.031946 3 C 0.491592 0.424878 -0.073536 -0.090939 -0.036977 -0.005171 4 C -0.117379 -0.033304 0.024008 0.044713 0.013930 0.003112 5 C 0.042372 -0.007760 0.005746 -0.015179 0.001864 0.036787 6 C 0.012634 -0.000911 0.020798 0.015756 -0.004382 -0.102409 7 H -0.000054 0.000139 -0.000020 -0.000462 0.000039 -0.006922 8 H -0.000461 -0.000064 -0.000903 -0.000305 0.000003 0.007241 9 H 0.000439 0.000039 -0.000674 -0.000632 0.000030 0.000338 10 C -0.007009 0.002418 0.008411 0.000967 0.000991 -0.002232 11 C 0.000400 -0.001182 -0.000092 -0.000574 -0.000269 0.000671 12 H 0.000015 0.000029 -0.000001 0.000001 0.000000 0.000002 13 H 0.000028 0.000015 0.000000 0.000000 0.000000 0.000008 14 H -0.000006 -0.000001 0.000000 0.000000 0.000000 0.000000 15 C 0.000807 -0.000570 -0.000434 -0.000006 0.000038 -0.001841 16 H 0.000009 0.000000 0.000000 -0.000001 0.000000 0.000052 17 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000024 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000006 19 C 0.000793 0.000790 -0.000120 0.000952 0.000094 0.001170 20 H -0.000005 0.000032 0.000029 0.000003 0.000000 0.000004 21 H 0.000002 -0.000003 0.000001 0.000000 0.000000 0.000001 22 H 0.000004 -0.000005 0.000025 0.000002 0.000000 -0.000005 23 H 0.007226 -0.006004 -0.001050 0.000315 0.000106 -0.000451 24 H -0.006289 -0.007304 -0.000300 -0.000782 -0.000092 -0.000058 25 H 0.566401 -0.039908 0.006681 0.000093 -0.000344 -0.000748 26 H -0.039908 0.614533 -0.009360 -0.010747 0.010351 -0.000203 27 H 0.006681 -0.009360 0.652320 -0.060023 -0.010039 0.007186 28 O 0.000093 -0.010747 -0.060023 8.103342 0.241398 -0.000692 29 H -0.000344 0.010351 -0.010039 0.241398 0.509786 -0.000578 30 H -0.000748 -0.000203 0.007186 -0.000692 -0.000578 0.571086 31 H -0.000040 -0.000420 -0.007142 0.001477 -0.001035 -0.036807 31 1 C 0.432230 2 C -0.039463 3 C 0.016273 4 C -0.006037 5 C -0.005924 6 C -0.036377 7 H -0.006678 8 H -0.005700 9 H 0.000120 10 C -0.003762 11 C -0.000203 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 C 0.000916 16 H 0.000007 17 H 0.000011 18 H -0.000002 19 C -0.000250 20 H -0.000005 21 H -0.000002 22 H 0.000039 23 H -0.000031 24 H 0.000133 25 H -0.000040 26 H -0.000420 27 H -0.007142 28 O 0.001477 29 H -0.001035 30 H -0.036807 31 H 0.582304 Mulliken charges: 1 1 C -0.278883 2 C 0.084612 3 C -0.363476 4 C -0.260890 5 C 0.004785 6 C -0.262399 7 H 0.107587 8 H 0.108373 9 H 0.070086 10 C 0.784368 11 C -0.579255 12 H 0.121798 13 H 0.122933 14 H 0.123891 15 C -0.576467 16 H 0.123129 17 H 0.122341 18 H 0.123870 19 C -0.533000 20 H 0.121212 21 H 0.124454 22 H 0.122030 23 H 0.108335 24 H 0.105980 25 H 0.122767 26 H 0.094220 27 H 0.077914 28 O -0.408849 29 H 0.252738 30 H 0.119428 31 H 0.116368 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043087 2 C 0.162526 3 C -0.146490 4 C -0.046575 5 C 0.074871 6 C -0.046439 10 C 0.784368 11 C -0.210633 15 C -0.207127 19 C -0.165303 28 O -0.156111 Electronic spatial extent (au): = 2293.1318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8818 Y= -1.0053 Z= 0.9132 Tot= 1.6193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.1400 YY= -72.3501 ZZ= -73.0345 XY= 5.2377 XZ= -4.3482 YZ= -0.4713 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6318 YY= 2.1581 ZZ= 1.4737 XY= 5.2377 XZ= -4.3482 YZ= -0.4713 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6070 YYY= 0.2726 ZZZ= -2.3127 XYY= -12.0078 XXY= -24.4357 XXZ= 18.9712 XZZ= -8.3541 YZZ= 0.0314 YYZ= 1.5649 XYZ= 2.0603 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2246.0641 YYYY= -585.7647 ZZZZ= -331.3660 XXXY= 112.6593 XXXZ= -68.0360 YYYX= 3.0533 YYYZ= -0.4597 ZZZX= -5.6456 ZZZY= -0.4207 XXYY= -464.4740 XXZZ= -437.2456 YYZZ= -154.3477 XXYZ= -8.9065 YYXZ= -0.0944 ZZXY= 0.9242 N-N= 6.847853247883D+02 E-N=-2.457275521324D+03 KE= 4.658313810985D+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 -0.008479269 -0.003919738 -0.001610073 2 6 0.005622137 0.004816863 0.000474172 3 6 0.003569076 0.001639919 0.003200885 4 6 0.009447426 0.004643648 0.010427955 5 6 0.000853143 -0.008366572 -0.000738262 6 6 -0.005545445 0.004184258 -0.009958231 7 1 0.001146622 0.003146911 0.013482506 8 1 0.005888713 -0.008758463 -0.004391929 9 1 -0.003334703 0.009002679 0.002323017 10 6 0.007956231 0.007605641 -0.005372830 11 6 0.011552930 -0.000979438 0.006808449 12 1 -0.001959687 -0.004278929 -0.011679244 13 1 -0.004522975 0.010872226 0.002329941 14 1 -0.009469396 -0.007947839 0.003818871 15 6 -0.002445449 -0.001021018 -0.013154145 16 1 -0.003795863 0.010865995 0.003439443 17 1 0.010322095 -0.004251535 0.005893872 18 1 -0.006868988 -0.007994602 0.007575683 19 6 -0.005443863 0.011627722 0.003755635 20 1 -0.000337069 -0.002223019 -0.012099004 21 1 -0.006256641 -0.010063329 0.004356642 22 1 0.011240173 -0.002254480 0.004521182 23 1 0.006165008 -0.008615566 -0.004037788 24 1 -0.011814002 0.003698543 -0.005932581 25 1 -0.008606771 0.009401502 0.003320482 26 1 0.000641949 -0.000509791 -0.012146908 27 1 0.008783713 -0.003912248 -0.007596131 28 8 -0.008806028 -0.013313557 -0.020874872 29 1 -0.002571094 -0.001218022 0.022416317 30 1 -0.005870181 0.009479310 0.006389694 31 1 0.012938208 -0.001357070 0.005057251 ------------------------------------------------------------------- Cartesian Forces: Max 0.022416317 RMS 0.007672558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022364914 RMS 0.004747197 Search for a local minimum. Step number 1 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00473 Eigenvalues --- 0.00477 0.00602 0.01564 0.01820 0.01856 Eigenvalues --- 0.03354 0.03708 0.03927 0.04202 0.04348 Eigenvalues --- 0.04481 0.04610 0.04720 0.04781 0.04882 Eigenvalues --- 0.05201 0.05211 0.05212 0.05343 0.05344 Eigenvalues --- 0.05385 0.05448 0.05463 0.05645 0.06086 Eigenvalues --- 0.06241 0.07570 0.07970 0.07976 0.08187 Eigenvalues --- 0.08194 0.08515 0.08992 0.12050 0.13294 Eigenvalues --- 0.14342 0.14374 0.15483 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16106 0.17901 Eigenvalues --- 0.20663 0.26784 0.26976 0.27061 0.27542 Eigenvalues --- 0.27852 0.27855 0.28256 0.28728 0.28761 Eigenvalues --- 0.28804 0.31753 0.31898 0.31909 0.31910 Eigenvalues --- 0.31973 0.31974 0.32146 0.32146 0.32175 Eigenvalues --- 0.32177 0.32183 0.32183 0.32185 0.32186 Eigenvalues --- 0.32186 0.32323 0.32323 0.32332 0.32333 Eigenvalues --- 0.44054 0.59478 RFO step: Lambda=-1.37352872D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02762230 RMS(Int)= 0.00044655 Iteration 2 RMS(Cart)= 0.00055179 RMS(Int)= 0.00016174 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00016174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89768 -0.00891 0.00000 -0.02684 -0.02685 2.87082 R2 2.90422 0.00027 0.00000 -0.00023 -0.00023 2.90399 R3 2.10892 -0.01259 0.00000 -0.03775 -0.03775 2.07117 R4 2.11010 -0.01392 0.00000 -0.04181 -0.04181 2.06829 R5 2.89830 -0.00252 0.00000 -0.00676 -0.00677 2.89153 R6 2.11298 -0.01007 0.00000 -0.03039 -0.03039 2.08259 R7 2.66390 0.01777 0.00000 0.03912 0.03912 2.70302 R8 2.90404 -0.00021 0.00000 0.00041 0.00040 2.90444 R9 2.10893 -0.01280 0.00000 -0.03839 -0.03839 2.07054 R10 2.11009 -0.01216 0.00000 -0.03654 -0.03654 2.07355 R11 2.91791 -0.00186 0.00000 -0.00873 -0.00871 2.90920 R12 2.10577 -0.01121 0.00000 -0.03346 -0.03346 2.07231 R13 2.10521 -0.01333 0.00000 -0.03974 -0.03974 2.06547 R14 2.91791 -0.00156 0.00000 -0.00685 -0.00684 2.91107 R15 2.11031 -0.00982 0.00000 -0.02951 -0.02951 2.08080 R16 2.94876 -0.00012 0.00000 -0.00043 -0.00043 2.94833 R17 2.10525 -0.01365 0.00000 -0.04068 -0.04068 2.06457 R18 2.10577 -0.01132 0.00000 -0.03376 -0.03376 2.07201 R19 2.92463 -0.00357 0.00000 -0.01223 -0.01223 2.91240 R20 2.92457 -0.00364 0.00000 -0.01244 -0.01244 2.91213 R21 2.91581 -0.00227 0.00000 -0.00765 -0.00765 2.90816 R22 2.10241 -0.01244 0.00000 -0.03691 -0.03691 2.06550 R23 2.10504 -0.01200 0.00000 -0.03575 -0.03575 2.06930 R24 2.10506 -0.01262 0.00000 -0.03761 -0.03761 2.06745 R25 2.10504 -0.01200 0.00000 -0.03577 -0.03577 2.06927 R26 2.10239 -0.01247 0.00000 -0.03701 -0.03701 2.06539 R27 2.10510 -0.01266 0.00000 -0.03774 -0.03774 2.06736 R28 2.10257 -0.01230 0.00000 -0.03649 -0.03649 2.06607 R29 2.10510 -0.01251 0.00000 -0.03728 -0.03728 2.06782 R30 2.10257 -0.01231 0.00000 -0.03654 -0.03654 2.06603 R31 1.78055 0.02236 0.00000 0.03675 0.03675 1.81731 A1 1.93260 0.00200 0.00000 0.01720 0.01709 1.94969 A2 1.91276 -0.00275 0.00000 -0.02462 -0.02472 1.88804 A3 1.91491 -0.00038 0.00000 -0.00369 -0.00380 1.91111 A4 1.91267 0.00110 0.00000 0.00913 0.00933 1.92200 A5 1.92040 -0.00021 0.00000 0.00544 0.00543 1.92582 A6 1.86943 0.00015 0.00000 -0.00437 -0.00457 1.86486 A7 1.92372 -0.00064 0.00000 -0.00091 -0.00127 1.92244 A8 1.92319 -0.00105 0.00000 -0.03495 -0.03529 1.88790 A9 1.91105 -0.00473 0.00000 -0.02449 -0.02448 1.88657 A10 1.91974 -0.00255 0.00000 -0.02624 -0.02730 1.89244 A11 1.91435 0.00670 0.00000 0.04907 0.04911 1.96346 A12 1.87108 0.00237 0.00000 0.03885 0.03860 1.90968 A13 1.93201 0.00382 0.00000 0.02671 0.02660 1.95862 A14 1.91513 -0.00340 0.00000 -0.03063 -0.03074 1.88439 A15 1.91376 -0.00045 0.00000 0.00158 0.00145 1.91520 A16 1.91107 0.00046 0.00000 0.00868 0.00897 1.92003 A17 1.92139 -0.00110 0.00000 -0.00337 -0.00347 1.91793 A18 1.86944 0.00052 0.00000 -0.00425 -0.00439 1.86506 A19 1.95760 -0.00323 0.00000 -0.00808 -0.00812 1.94947 A20 1.89551 0.00111 0.00000 0.00684 0.00682 1.90233 A21 1.87622 0.00339 0.00000 0.02595 0.02595 1.90217 A22 1.91946 0.00080 0.00000 -0.00517 -0.00519 1.91428 A23 1.93915 -0.00053 0.00000 -0.00556 -0.00551 1.93364 A24 1.87316 -0.00140 0.00000 -0.01345 -0.01363 1.85953 A25 1.89574 0.00053 0.00000 0.00328 0.00317 1.89891 A26 1.85787 0.00024 0.00000 0.00208 0.00209 1.85996 A27 1.99509 -0.00039 0.00000 0.00050 0.00054 1.99562 A28 1.85748 -0.00016 0.00000 0.00144 0.00146 1.85894 A29 1.99551 0.00020 0.00000 0.00140 0.00144 1.99695 A30 1.85145 -0.00043 0.00000 -0.00895 -0.00897 1.84247 A31 1.95836 -0.00002 0.00000 0.00384 0.00378 1.96214 A32 1.87620 0.00141 0.00000 0.01651 0.01652 1.89272 A33 1.89526 0.00065 0.00000 0.00569 0.00574 1.90100 A34 1.93898 -0.00073 0.00000 -0.00693 -0.00698 1.93200 A35 1.91911 -0.00046 0.00000 -0.00585 -0.00592 1.91319 A36 1.87317 -0.00082 0.00000 -0.01337 -0.01349 1.85967 A37 1.92925 -0.00100 0.00000 -0.01167 -0.01161 1.91764 A38 1.92971 -0.00110 0.00000 -0.01264 -0.01259 1.91712 A39 1.96751 0.00031 0.00000 -0.00206 -0.00201 1.96550 A40 1.86121 0.00127 0.00000 0.01252 0.01238 1.87358 A41 1.88614 0.00030 0.00000 0.00781 0.00770 1.89384 A42 1.88615 0.00033 0.00000 0.00764 0.00752 1.89367 A43 1.96249 -0.00006 0.00000 0.00108 0.00109 1.96359 A44 1.94505 0.00049 0.00000 0.00052 0.00050 1.94555 A45 1.94803 -0.00356 0.00000 -0.01961 -0.01962 1.92841 A46 1.88685 -0.00045 0.00000 -0.00415 -0.00414 1.88271 A47 1.84448 0.00254 0.00000 0.01887 0.01890 1.86337 A48 1.87153 0.00126 0.00000 0.00460 0.00455 1.87608 A49 1.94509 0.00050 0.00000 0.00060 0.00057 1.94566 A50 1.96251 -0.00006 0.00000 0.00106 0.00107 1.96358 A51 1.94791 -0.00356 0.00000 -0.01962 -0.01964 1.92828 A52 1.88693 -0.00046 0.00000 -0.00418 -0.00418 1.88275 A53 1.87150 0.00126 0.00000 0.00466 0.00461 1.87612 A54 1.84449 0.00253 0.00000 0.01880 0.01883 1.86332 A55 1.95635 0.00025 0.00000 0.00158 0.00157 1.95793 A56 1.93846 -0.00240 0.00000 -0.01412 -0.01412 1.92434 A57 1.95632 0.00021 0.00000 0.00139 0.00139 1.95771 A58 1.86212 0.00112 0.00000 0.00615 0.00614 1.86826 A59 1.88312 -0.00018 0.00000 -0.00049 -0.00049 1.88263 A60 1.86224 0.00113 0.00000 0.00624 0.00624 1.86848 A61 1.87517 0.00561 0.00000 0.03228 0.03228 1.90744 D1 -0.99146 0.00300 0.00000 0.03659 0.03650 -0.95496 D2 1.13049 -0.00131 0.00000 -0.01988 -0.01991 1.11058 D3 -3.09882 -0.00188 0.00000 -0.00795 -0.00770 -3.10652 D4 1.12058 0.00386 0.00000 0.04290 0.04264 1.16322 D5 -3.04065 -0.00045 0.00000 -0.01358 -0.01377 -3.05443 D6 -0.98678 -0.00102 0.00000 -0.00164 -0.00156 -0.98834 D7 -3.11458 0.00220 0.00000 0.02097 0.02089 -3.09369 D8 -0.99263 -0.00210 0.00000 -0.03550 -0.03552 -1.02815 D9 1.06124 -0.00267 0.00000 -0.02357 -0.02330 1.03794 D10 1.00122 -0.00095 0.00000 -0.01322 -0.01334 0.98788 D11 3.13807 -0.00091 0.00000 -0.00818 -0.00821 3.12986 D12 -1.12377 -0.00079 0.00000 -0.01226 -0.01231 -1.13608 D13 -1.11089 0.00047 0.00000 0.00045 0.00036 -1.11052 D14 1.02597 0.00051 0.00000 0.00550 0.00549 1.03146 D15 3.04732 0.00063 0.00000 0.00141 0.00139 3.04871 D16 3.12111 -0.00024 0.00000 -0.00289 -0.00294 3.11817 D17 -1.02522 -0.00020 0.00000 0.00215 0.00219 -1.02303 D18 0.99612 -0.00009 0.00000 -0.00193 -0.00191 0.99422 D19 0.99281 -0.00096 0.00000 -0.03130 -0.03139 0.96142 D20 -1.11841 -0.00178 0.00000 -0.03928 -0.03907 -1.15748 D21 3.11603 -0.00014 0.00000 -0.01704 -0.01700 3.09903 D22 -1.13119 0.00245 0.00000 0.03027 0.02986 -1.10133 D23 3.04078 0.00163 0.00000 0.02229 0.02218 3.06296 D24 0.99204 0.00327 0.00000 0.04453 0.04425 1.03629 D25 3.09819 -0.00294 0.00000 -0.03085 -0.03079 3.06740 D26 0.98697 -0.00375 0.00000 -0.03883 -0.03846 0.94851 D27 -1.06177 -0.00212 0.00000 -0.01659 -0.01640 -1.07817 D28 -3.02894 0.00058 0.00000 0.00196 0.00208 -3.02685 D29 1.14121 0.00013 0.00000 -0.01232 -0.01135 1.12985 D30 -0.94272 -0.00193 0.00000 -0.03091 -0.03200 -0.97472 D31 -1.00375 0.00075 0.00000 0.01780 0.01784 -0.98591 D32 1.12136 0.00043 0.00000 0.01076 0.01071 1.13207 D33 -3.14034 0.00114 0.00000 0.01215 0.01218 -3.12817 D34 1.10988 -0.00074 0.00000 0.00244 0.00254 1.11242 D35 -3.04820 -0.00106 0.00000 -0.00460 -0.00458 -3.05279 D36 -1.02672 -0.00035 0.00000 -0.00322 -0.00312 -1.02984 D37 -3.12247 -0.00048 0.00000 0.00046 0.00049 -3.12198 D38 -0.99737 -0.00080 0.00000 -0.00658 -0.00664 -1.00401 D39 1.02412 -0.00008 0.00000 -0.00520 -0.00517 1.01894 D40 0.97337 -0.00095 0.00000 -0.01036 -0.01035 0.96301 D41 -1.02052 -0.00114 0.00000 -0.01463 -0.01462 -1.03514 D42 -3.05837 -0.00054 0.00000 -0.00525 -0.00524 -3.06361 D43 -1.13798 -0.00076 0.00000 -0.01006 -0.01004 -1.14802 D44 -3.13187 -0.00095 0.00000 -0.01433 -0.01431 3.13701 D45 1.11346 -0.00035 0.00000 -0.00495 -0.00493 1.10853 D46 3.07383 0.00080 0.00000 0.01341 0.01339 3.08721 D47 1.07994 0.00061 0.00000 0.00914 0.00912 1.08906 D48 -0.95791 0.00121 0.00000 0.01852 0.01850 -0.93941 D49 -0.97211 0.00002 0.00000 0.00300 0.00300 -0.96911 D50 -3.07295 -0.00126 0.00000 -0.01591 -0.01587 -3.08882 D51 1.13919 0.00051 0.00000 0.00874 0.00869 1.14789 D52 1.02203 0.00047 0.00000 0.00768 0.00768 1.02971 D53 -1.07881 -0.00082 0.00000 -0.01123 -0.01120 -1.09000 D54 3.13333 0.00095 0.00000 0.01342 0.01337 -3.13648 D55 3.05987 -0.00006 0.00000 -0.00161 -0.00161 3.05825 D56 0.95903 -0.00134 0.00000 -0.02052 -0.02049 0.93854 D57 -1.11202 0.00043 0.00000 0.00413 0.00408 -1.10794 D58 1.01350 -0.00038 0.00000 -0.00286 -0.00285 1.01065 D59 3.07035 -0.00012 0.00000 -0.00250 -0.00243 3.06792 D60 -1.09950 -0.00027 0.00000 -0.00314 -0.00310 -1.10259 D61 -3.06936 0.00019 0.00000 0.00347 0.00340 -3.06596 D62 -1.01251 0.00045 0.00000 0.00382 0.00382 -1.00869 D63 1.10083 0.00031 0.00000 0.00319 0.00315 1.10398 D64 -1.02805 -0.00017 0.00000 0.00016 0.00013 -1.02792 D65 1.02880 0.00009 0.00000 0.00052 0.00055 1.02935 D66 -3.14105 -0.00006 0.00000 -0.00012 -0.00012 -3.14117 D67 -1.19910 0.00008 0.00000 0.00751 0.00749 -1.19161 D68 0.92267 -0.00020 0.00000 0.00329 0.00326 0.92593 D69 3.01469 -0.00068 0.00000 -0.00384 -0.00383 3.01086 D70 2.98570 0.00120 0.00000 0.02175 0.02178 3.00748 D71 -1.17571 0.00092 0.00000 0.01752 0.01755 -1.15816 D72 0.91630 0.00044 0.00000 0.01040 0.01046 0.92676 D73 0.96154 0.00002 0.00000 0.00267 0.00263 0.96417 D74 3.08332 -0.00026 0.00000 -0.00156 -0.00160 3.08172 D75 -1.10785 -0.00074 0.00000 -0.00868 -0.00869 -1.11654 D76 -0.92420 0.00018 0.00000 -0.00286 -0.00283 -0.92703 D77 1.19772 -0.00009 0.00000 -0.00709 -0.00707 1.19065 D78 -3.01613 0.00066 0.00000 0.00415 0.00414 -3.01199 D79 1.17389 -0.00088 0.00000 -0.01647 -0.01650 1.15739 D80 -2.98737 -0.00116 0.00000 -0.02070 -0.02074 -3.00811 D81 -0.91804 -0.00041 0.00000 -0.00946 -0.00953 -0.92756 D82 -3.08514 0.00028 0.00000 0.00272 0.00277 -3.08238 D83 -0.96322 0.00000 0.00000 -0.00151 -0.00148 -0.96470 D84 1.10612 0.00075 0.00000 0.00973 0.00974 1.11585 D85 1.05978 0.00008 0.00000 0.00129 0.00129 1.06107 D86 3.14096 0.00003 0.00000 0.00054 0.00054 3.14150 D87 -1.06092 -0.00002 0.00000 -0.00022 -0.00022 -1.06114 D88 -1.07761 0.00094 0.00000 0.01190 0.01190 -1.06571 D89 1.00357 0.00089 0.00000 0.01115 0.01115 1.01472 D90 3.08488 0.00084 0.00000 0.01039 0.01039 3.09527 D91 -3.08543 -0.00087 0.00000 -0.01067 -0.01067 -3.09610 D92 -1.00425 -0.00092 0.00000 -0.01142 -0.01142 -1.01568 D93 1.07706 -0.00097 0.00000 -0.01218 -0.01218 1.06488 Item Value Threshold Converged? Maximum Force 0.022365 0.000450 NO RMS Force 0.004747 0.000300 NO Maximum Displacement 0.185642 0.001800 NO RMS Displacement 0.027768 0.001200 NO Predicted change in Energy=-7.317488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006334 0.011370 0.014876 2 6 0 0.007472 -0.014364 1.533831 3 6 0 1.443696 0.020616 2.060467 4 6 0 2.233408 1.221432 1.515810 5 6 0 2.247728 1.242290 -0.023464 6 6 0 0.794622 1.210940 -0.533902 7 1 0 0.769593 1.170874 -1.625401 8 1 0 0.282379 2.135859 -0.243458 9 1 0 2.713105 0.297902 -0.345957 10 6 0 3.124681 2.374185 -0.643110 11 6 0 4.577449 2.243109 -0.145605 12 1 0 4.675872 2.462093 0.920716 13 1 0 4.971436 1.236354 -0.319669 14 1 0 5.227999 2.946646 -0.673579 15 6 0 3.150198 2.235363 -2.177666 16 1 0 3.451990 1.228376 -2.484176 17 1 0 2.179674 2.447909 -2.633143 18 1 0 3.864498 2.939834 -2.613939 19 6 0 2.611953 3.781211 -0.288568 20 1 0 2.612706 3.961210 0.789831 21 1 0 3.253336 4.543407 -0.741396 22 1 0 1.597496 3.955594 -0.657034 23 1 0 1.781780 2.146612 1.893499 24 1 0 3.251188 1.187302 1.912808 25 1 0 1.933947 -0.914490 1.767637 26 1 0 1.435560 0.045729 3.157426 27 1 0 -0.517375 0.885612 1.893155 28 8 0 -0.703099 -1.180729 1.958877 29 1 0 -0.802429 -1.161281 2.915213 30 1 0 0.447864 -0.925661 -0.343282 31 1 0 -1.025507 0.035428 -0.349314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519173 0.000000 3 C 2.500108 1.530134 0.000000 4 C 2.945660 2.546037 1.536963 0.000000 5 C 2.557437 3.003846 2.545923 1.539482 0.000000 6 C 1.536725 2.529129 2.927271 2.504303 1.540470 7 H 2.148843 3.459243 3.919583 3.465908 2.180868 8 H 2.157868 2.803175 3.336313 2.781675 2.170129 9 H 2.745708 3.309314 2.734806 2.132884 1.101111 10 C 3.967359 4.490126 3.959081 2.604639 1.560191 11 C 5.089352 5.366691 4.430195 3.049369 2.538534 12 H 5.350812 5.320029 4.207945 2.803392 2.876679 13 H 5.124915 5.444327 4.425835 3.296362 2.739774 14 H 6.029561 6.394853 5.509774 4.091132 3.494209 15 C 4.431396 5.358470 5.077304 3.938315 2.537958 16 H 4.427066 5.436312 5.113288 4.181493 2.739625 17 H 4.203825 5.305179 5.335110 4.326771 2.875513 18 H 5.511081 6.388109 6.019318 4.761113 3.493732 19 C 4.592715 4.950843 4.585288 3.154607 2.578577 20 H 4.795307 4.811025 4.302253 2.859597 2.861326 21 H 5.626219 6.040329 5.619686 4.143761 3.524777 22 H 4.305829 4.805063 4.784613 3.549828 2.861159 23 H 3.352714 2.819104 2.159175 1.096620 2.170173 24 H 3.938787 3.479845 2.156383 1.092999 2.181537 25 H 2.764974 2.139205 1.095682 2.171464 2.821029 26 H 3.452460 2.163123 1.097276 2.171115 3.494200 27 H 2.136938 1.102059 2.149886 2.796779 3.383259 28 O 2.388207 1.430378 2.462170 3.819654 4.302101 29 H 3.231278 1.969663 2.678162 4.105113 4.869952 30 H 1.096016 2.132595 2.768598 3.354758 2.835808 31 H 1.094490 2.148432 3.450251 3.937743 3.503821 6 7 8 9 10 6 C 0.000000 7 H 1.092521 0.000000 8 H 1.096461 1.754519 0.000000 9 H 2.132965 2.485215 3.049102 0.000000 10 C 2.606577 2.821222 2.880139 2.137440 0.000000 11 C 3.940295 4.223653 4.297523 2.701805 1.541177 12 H 4.329596 4.838283 4.556810 3.184438 2.204422 13 H 4.182382 4.400535 4.775162 2.445699 2.193121 14 H 4.763089 4.892516 5.030063 3.667135 2.180043 15 C 3.049613 2.665598 3.460555 2.701844 1.541033 16 H 3.296283 2.817100 3.986324 2.446163 2.193065 17 H 2.802727 2.152833 3.067197 3.184070 2.204248 18 H 4.091427 3.699306 4.370027 3.667323 2.179784 19 C 3.157400 3.463419 2.852390 3.485250 1.538932 20 H 3.552701 4.125092 3.135286 3.836655 2.198655 21 H 4.146525 4.280703 3.856269 4.297969 2.175256 22 H 2.862323 3.062323 2.282983 3.836673 2.198486 23 H 2.782487 3.789359 2.610537 3.049632 2.879159 24 H 3.467227 4.321748 3.789864 2.486480 2.820888 25 H 3.333556 4.149358 4.009590 2.558175 4.247933 26 H 3.923572 4.958315 4.155055 3.737566 4.766436 27 H 2.778089 3.757379 2.601508 3.974295 4.681139 28 O 3.765261 4.532759 4.101366 4.378248 5.836064 29 H 4.480446 5.341102 4.693095 5.012327 6.370508 30 H 2.172933 2.478467 3.067614 2.574574 4.259605 31 H 2.174573 2.477906 2.476607 3.747815 4.772856 11 12 13 14 15 11 C 0.000000 12 H 1.093016 0.000000 13 H 1.095025 1.768715 0.000000 14 H 1.094046 1.755396 1.765269 0.000000 15 C 2.483219 3.461078 2.786948 2.661852 0.000000 16 H 2.786621 3.822727 2.644593 3.063482 1.095012 17 H 3.461086 4.342940 3.822822 3.657993 1.092956 18 H 2.662029 3.657917 3.064447 2.371535 1.094001 19 C 2.499874 2.731704 3.470508 2.772802 2.499608 20 H 2.772567 2.553652 3.770867 3.163964 3.474692 21 H 2.720224 3.019619 3.750510 2.540382 2.720400 22 H 3.474807 3.767790 4.346441 3.768130 2.771713 23 H 3.461650 3.069463 3.987554 4.371083 4.295907 24 H 2.666600 2.153848 2.818796 3.700333 4.223813 25 H 4.540818 4.431337 4.267238 5.631935 5.192904 26 H 5.060628 4.619666 5.100019 6.121643 6.016451 27 H 5.653014 5.513687 5.928461 6.621579 5.643093 28 O 6.635939 6.578850 6.575287 7.690447 6.605192 29 H 7.064103 6.864302 7.039221 8.131455 7.286828 30 H 5.208997 5.563329 5.013739 6.160645 4.545288 31 H 6.025650 6.325141 6.116079 6.905554 5.061530 16 17 18 19 20 16 H 0.000000 17 H 1.768683 0.000000 18 H 1.765245 1.755275 0.000000 19 C 3.470349 2.731592 2.772027 0.000000 20 H 4.346482 3.767539 3.767738 1.093319 0.000000 21 H 3.750490 3.020359 2.539957 1.094243 1.758982 22 H 3.770320 2.552852 3.162363 1.093297 1.767513 23 H 4.774599 4.554074 5.028311 2.850003 2.280632 24 H 4.401758 4.837659 4.892745 3.461653 3.059951 25 H 4.997424 5.543733 6.146630 5.170811 5.018891 26 H 6.106744 6.313071 6.898133 5.216570 4.724634 27 H 5.918984 5.495655 6.613209 4.789270 4.524824 28 O 6.542879 6.524112 7.665026 6.376631 6.229026 29 H 7.277633 7.259714 8.316903 6.808116 6.513087 30 H 4.271777 4.429854 5.636606 5.180822 5.463698 31 H 5.101837 4.616180 6.121785 5.221656 5.472294 21 22 23 24 25 21 H 0.000000 22 H 1.759104 0.000000 23 H 3.853930 3.132346 0.000000 24 H 4.278813 4.123375 1.754939 0.000000 25 H 6.150177 5.450683 3.067465 2.484699 0.000000 26 H 6.223684 5.464739 2.476104 2.479672 1.761227 27 H 5.876954 4.516739 2.622257 3.780670 3.043862 28 O 7.463952 6.206250 4.153324 4.609347 2.657342 29 H 7.897056 6.686030 4.320207 4.790874 2.977514 30 H 6.159535 5.024614 4.027578 4.172911 2.581579 31 H 6.227688 4.726789 4.167513 4.973342 3.760611 26 27 28 29 30 26 H 0.000000 27 H 2.473405 0.000000 28 O 2.741273 2.075711 0.000000 29 H 2.554238 2.305564 0.961678 0.000000 30 H 3.764850 3.035465 2.586447 3.498076 0.000000 31 H 4.284178 2.451465 2.628827 3.484109 1.759133 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761659 1.256399 -0.193096 2 6 0 -2.481007 0.009418 0.292152 3 6 0 -1.757595 -1.243674 -0.205586 4 6 0 -0.273879 -1.256089 0.195271 5 6 0 0.462209 -0.001234 -0.308235 6 6 0 -0.277706 1.248188 0.206079 7 1 0 0.188609 2.158481 -0.178003 8 1 0 -0.203263 1.296287 1.298952 9 1 0 0.360219 0.003880 -1.404601 10 6 0 1.997493 -0.001495 -0.030573 11 6 0 2.647123 -1.239012 -0.680004 12 1 0 2.346709 -2.171792 -0.195902 13 1 0 2.392291 -1.314488 -1.742286 14 1 0 3.737224 -1.182233 -0.606575 15 6 0 2.644336 1.244170 -0.666730 16 1 0 2.390032 1.330067 -1.728333 17 1 0 2.341400 2.171085 -0.173160 18 1 0 3.734476 1.189262 -0.593109 19 6 0 2.327001 -0.008982 1.472650 20 1 0 1.933516 -0.895600 1.977055 21 1 0 3.410877 -0.009029 1.622916 22 1 0 1.932145 0.871890 1.985926 23 1 0 -0.199797 -1.314224 1.287841 24 1 0 0.192878 -2.163223 -0.197022 25 1 0 -1.851458 -1.277179 -1.296726 26 1 0 -2.257158 -2.139395 0.184460 27 1 0 -2.461592 0.008362 1.394039 28 8 0 -3.836652 0.074535 -0.159476 29 1 0 -4.334446 -0.653639 0.223654 30 1 0 -1.858472 1.304358 -1.283774 31 1 0 -2.258868 2.144713 0.208886 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2437701 0.5941816 0.5397246 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.9247896990 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.13D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402052/Gau-3047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000818 -0.001242 -0.001727 Ang= -0.26 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB3LYP) = -468.489260272 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0047 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 -0.001128054 -0.000640184 -0.001315463 2 6 0.002158004 0.004366680 0.001168378 3 6 -0.000384611 -0.000920953 0.001909390 4 6 -0.000725513 -0.000609433 0.000892513 5 6 -0.000926790 -0.002519032 0.000354377 6 6 -0.001079079 -0.000714712 -0.000720215 7 1 -0.000039025 0.000241128 0.000927687 8 1 0.000164366 -0.000185592 -0.000303253 9 1 0.000009430 0.000963638 0.000095158 10 6 0.001628839 0.001831716 -0.001317232 11 6 0.002110028 0.000105737 0.001307194 12 1 -0.000622369 -0.000597543 -0.000795686 13 1 -0.000504398 0.000504042 -0.000040071 14 1 -0.000717577 -0.000276718 -0.000243452 15 6 -0.000466000 0.000148365 -0.002510243 16 1 -0.000157450 0.000505657 0.000485015 17 1 0.000533424 -0.000617042 0.000894547 18 1 0.000035860 -0.000264212 0.000737306 19 6 -0.000943606 0.001934615 0.000623720 20 1 0.000022623 -0.000512242 -0.000568215 21 1 0.000033293 -0.000698630 -0.000023083 22 1 0.000566884 -0.000527934 0.000195981 23 1 0.000332458 -0.000233241 -0.000115401 24 1 -0.001272669 -0.000207041 -0.000096498 25 1 0.000127631 0.000025354 0.000273635 26 1 0.000201543 -0.000104810 -0.000704339 27 1 -0.000353073 -0.001129440 0.000252510 28 8 -0.000049471 -0.000376474 -0.003095506 29 1 0.000772433 0.000484959 0.001662649 30 1 -0.000099789 0.000208663 -0.000223179 31 1 0.000772658 -0.000185320 0.000291774 ------------------------------------------------------------------- Cartesian Forces: Max 0.004366680 RMS 0.001020209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002469547 RMS 0.000502094 Search for a local minimum. Step number 2 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.04D-03 DEPred=-7.32D-03 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 5.0454D-01 7.7375D-01 Trust test= 9.62D-01 RLast= 2.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00464 Eigenvalues --- 0.00474 0.00586 0.01562 0.01794 0.01849 Eigenvalues --- 0.03327 0.03629 0.03830 0.04263 0.04379 Eigenvalues --- 0.04403 0.04704 0.04719 0.04828 0.04930 Eigenvalues --- 0.05197 0.05224 0.05227 0.05293 0.05419 Eigenvalues --- 0.05450 0.05453 0.05465 0.05795 0.06080 Eigenvalues --- 0.06206 0.07552 0.08141 0.08172 0.08239 Eigenvalues --- 0.08267 0.08642 0.09046 0.12165 0.13372 Eigenvalues --- 0.14302 0.14441 0.15537 0.15839 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16143 0.16305 0.18110 Eigenvalues --- 0.20859 0.26546 0.26968 0.27112 0.27534 Eigenvalues --- 0.27853 0.27888 0.28263 0.28600 0.28771 Eigenvalues --- 0.28879 0.31222 0.31775 0.31905 0.31910 Eigenvalues --- 0.31973 0.32001 0.32050 0.32146 0.32159 Eigenvalues --- 0.32176 0.32183 0.32184 0.32185 0.32186 Eigenvalues --- 0.32270 0.32299 0.32323 0.32332 0.32391 Eigenvalues --- 0.44362 0.59004 RFO step: Lambda=-3.29301516D-04 EMin= 2.29998723D-03 Quartic linear search produced a step of 0.01676. Iteration 1 RMS(Cart)= 0.01035254 RMS(Int)= 0.00010135 Iteration 2 RMS(Cart)= 0.00010610 RMS(Int)= 0.00001808 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87082 0.00084 -0.00045 0.00305 0.00262 2.87344 R2 2.90399 -0.00109 0.00000 -0.00378 -0.00379 2.90020 R3 2.07117 -0.00014 -0.00063 -0.00066 -0.00130 2.06987 R4 2.06829 -0.00083 -0.00070 -0.00287 -0.00357 2.06472 R5 2.89153 -0.00111 -0.00011 -0.00437 -0.00448 2.88706 R6 2.08259 -0.00067 -0.00051 -0.00232 -0.00283 2.07976 R7 2.70302 -0.00087 0.00066 -0.00179 -0.00113 2.70189 R8 2.90444 -0.00121 0.00001 -0.00434 -0.00433 2.90010 R9 2.07054 -0.00004 -0.00064 -0.00032 -0.00097 2.06957 R10 2.07355 -0.00071 -0.00061 -0.00246 -0.00307 2.07048 R11 2.90920 0.00128 -0.00015 0.00429 0.00413 2.91333 R12 2.07231 -0.00037 -0.00056 -0.00136 -0.00192 2.07039 R13 2.06547 -0.00121 -0.00067 -0.00405 -0.00472 2.06075 R14 2.91107 0.00048 -0.00011 0.00216 0.00203 2.91310 R15 2.08080 -0.00085 -0.00049 -0.00287 -0.00336 2.07744 R16 2.94833 0.00247 -0.00001 0.00936 0.00936 2.95769 R17 2.06457 -0.00093 -0.00068 -0.00317 -0.00385 2.06071 R18 2.07201 -0.00031 -0.00057 -0.00118 -0.00174 2.07027 R19 2.91240 0.00035 -0.00020 0.00120 0.00099 2.91340 R20 2.91213 0.00041 -0.00021 0.00142 0.00121 2.91334 R21 2.90816 0.00034 -0.00013 0.00119 0.00106 2.90922 R22 2.06550 -0.00095 -0.00062 -0.00319 -0.00381 2.06169 R23 2.06930 -0.00064 -0.00060 -0.00221 -0.00281 2.06648 R24 2.06745 -0.00049 -0.00063 -0.00174 -0.00237 2.06508 R25 2.06927 -0.00065 -0.00060 -0.00223 -0.00283 2.06644 R26 2.06539 -0.00097 -0.00062 -0.00324 -0.00386 2.06153 R27 2.06736 -0.00044 -0.00063 -0.00159 -0.00223 2.06514 R28 2.06607 -0.00064 -0.00061 -0.00222 -0.00283 2.06324 R29 2.06782 -0.00046 -0.00062 -0.00165 -0.00227 2.06555 R30 2.06603 -0.00068 -0.00061 -0.00232 -0.00294 2.06310 R31 1.81731 0.00158 0.00062 0.00292 0.00354 1.82084 A1 1.94969 -0.00068 0.00029 -0.00069 -0.00038 1.94931 A2 1.88804 0.00023 -0.00041 0.00155 0.00114 1.88918 A3 1.91111 0.00031 -0.00006 0.00053 0.00045 1.91155 A4 1.92200 0.00018 0.00016 -0.00218 -0.00203 1.91996 A5 1.92582 0.00016 0.00009 0.00204 0.00213 1.92795 A6 1.86486 -0.00018 -0.00008 -0.00129 -0.00136 1.86350 A7 1.92244 0.00144 -0.00002 0.00796 0.00789 1.93033 A8 1.88790 0.00011 -0.00059 0.00966 0.00896 1.89686 A9 1.88657 -0.00104 -0.00041 -0.01223 -0.01265 1.87392 A10 1.89244 0.00013 -0.00046 0.00703 0.00643 1.89887 A11 1.96346 -0.00086 0.00082 -0.00896 -0.00813 1.95533 A12 1.90968 0.00026 0.00065 -0.00278 -0.00207 1.90760 A13 1.95862 -0.00132 0.00045 -0.00813 -0.00767 1.95095 A14 1.88439 0.00050 -0.00052 0.00318 0.00266 1.88706 A15 1.91520 0.00050 0.00002 0.00325 0.00325 1.91846 A16 1.92003 0.00017 0.00015 0.00114 0.00129 1.92133 A17 1.91793 0.00051 -0.00006 0.00173 0.00167 1.91959 A18 1.86506 -0.00032 -0.00007 -0.00078 -0.00086 1.86419 A19 1.94947 0.00062 -0.00014 0.00455 0.00441 1.95388 A20 1.90233 0.00006 0.00011 0.00102 0.00112 1.90345 A21 1.90217 -0.00063 0.00043 -0.00520 -0.00476 1.89741 A22 1.91428 -0.00027 -0.00009 -0.00028 -0.00037 1.91391 A23 1.93364 0.00014 -0.00009 0.00118 0.00109 1.93473 A24 1.85953 0.00005 -0.00023 -0.00158 -0.00181 1.85772 A25 1.89891 -0.00018 0.00005 0.00092 0.00097 1.89988 A26 1.85996 0.00006 0.00004 0.00148 0.00150 1.86146 A27 1.99562 0.00021 0.00001 -0.00031 -0.00030 1.99533 A28 1.85894 0.00028 0.00002 0.00291 0.00292 1.86186 A29 1.99695 -0.00013 0.00002 -0.00155 -0.00153 1.99542 A30 1.84247 -0.00022 -0.00015 -0.00308 -0.00323 1.83924 A31 1.96214 -0.00023 0.00006 -0.00104 -0.00099 1.96115 A32 1.89272 0.00015 0.00028 0.00166 0.00195 1.89467 A33 1.90100 0.00010 0.00010 0.00073 0.00083 1.90183 A34 1.93200 0.00024 -0.00012 0.00089 0.00077 1.93276 A35 1.91319 -0.00012 -0.00010 -0.00022 -0.00030 1.91289 A36 1.85967 -0.00015 -0.00023 -0.00207 -0.00230 1.85737 A37 1.91764 -0.00002 -0.00019 -0.00088 -0.00107 1.91657 A38 1.91712 0.00005 -0.00021 -0.00016 -0.00037 1.91675 A39 1.96550 -0.00021 -0.00003 -0.00249 -0.00252 1.96298 A40 1.87358 -0.00005 0.00021 0.00076 0.00096 1.87454 A41 1.89384 0.00013 0.00013 0.00144 0.00156 1.89540 A42 1.89367 0.00011 0.00013 0.00152 0.00165 1.89531 A43 1.96359 -0.00042 0.00002 -0.00226 -0.00224 1.96134 A44 1.94555 -0.00030 0.00001 -0.00291 -0.00291 1.94263 A45 1.92841 -0.00062 -0.00033 -0.00337 -0.00370 1.92471 A46 1.88271 0.00028 -0.00007 0.00058 0.00050 1.88321 A47 1.86337 0.00075 0.00032 0.00679 0.00711 1.87048 A48 1.87608 0.00040 0.00008 0.00183 0.00190 1.87798 A49 1.94566 -0.00029 0.00001 -0.00299 -0.00299 1.94267 A50 1.96358 -0.00046 0.00002 -0.00258 -0.00257 1.96102 A51 1.92828 -0.00060 -0.00033 -0.00313 -0.00346 1.92481 A52 1.88275 0.00028 -0.00007 0.00040 0.00032 1.88307 A53 1.87612 0.00039 0.00008 0.00184 0.00191 1.87802 A54 1.86332 0.00078 0.00032 0.00713 0.00745 1.87077 A55 1.95793 -0.00036 0.00003 -0.00244 -0.00241 1.95551 A56 1.92434 -0.00055 -0.00024 -0.00318 -0.00342 1.92092 A57 1.95771 -0.00037 0.00002 -0.00250 -0.00248 1.95523 A58 1.86826 0.00051 0.00010 0.00355 0.00365 1.87191 A59 1.88263 0.00034 -0.00001 0.00157 0.00156 1.88419 A60 1.86848 0.00051 0.00010 0.00363 0.00373 1.87220 A61 1.90744 -0.00155 0.00054 -0.00970 -0.00916 1.89828 D1 -0.95496 -0.00075 0.00061 -0.00129 -0.00070 -0.95566 D2 1.11058 0.00029 -0.00033 0.01749 0.01719 1.12777 D3 -3.10652 0.00009 -0.00013 0.01277 0.01264 -3.09388 D4 1.16322 -0.00080 0.00071 -0.00340 -0.00271 1.16051 D5 -3.05443 0.00024 -0.00023 0.01538 0.01519 -3.03924 D6 -0.98834 0.00004 -0.00003 0.01066 0.01063 -0.97771 D7 -3.09369 -0.00071 0.00035 -0.00378 -0.00346 -3.09715 D8 -1.02815 0.00033 -0.00060 0.01499 0.01444 -1.01372 D9 1.03794 0.00012 -0.00039 0.01027 0.00988 1.04782 D10 0.98788 -0.00034 -0.00022 -0.00728 -0.00748 0.98040 D11 3.12986 -0.00007 -0.00014 -0.00566 -0.00579 3.12407 D12 -1.13608 -0.00011 -0.00021 -0.00683 -0.00702 -1.14310 D13 -1.11052 -0.00030 0.00001 -0.00732 -0.00730 -1.11782 D14 1.03146 -0.00004 0.00009 -0.00570 -0.00561 1.02585 D15 3.04871 -0.00008 0.00002 -0.00687 -0.00684 3.04187 D16 3.11817 -0.00029 -0.00005 -0.00564 -0.00568 3.11249 D17 -1.02303 -0.00002 0.00004 -0.00403 -0.00399 -1.02702 D18 0.99422 -0.00006 -0.00003 -0.00519 -0.00522 0.98900 D19 0.96142 0.00036 -0.00053 0.00057 0.00007 0.96149 D20 -1.15748 0.00064 -0.00065 0.00211 0.00148 -1.15600 D21 3.09903 0.00047 -0.00028 -0.00048 -0.00074 3.09829 D22 -1.10133 -0.00067 0.00050 -0.01988 -0.01940 -1.12073 D23 3.06296 -0.00039 0.00037 -0.01834 -0.01799 3.04497 D24 1.03629 -0.00056 0.00074 -0.02093 -0.02021 1.01607 D25 3.06740 -0.00053 -0.00052 -0.01548 -0.01598 3.05142 D26 0.94851 -0.00026 -0.00064 -0.01393 -0.01457 0.93394 D27 -1.07817 -0.00043 -0.00027 -0.01652 -0.01679 -1.09496 D28 -3.02685 -0.00006 0.00003 -0.02400 -0.02390 -3.05076 D29 1.12985 -0.00059 -0.00019 -0.01982 -0.02007 1.10978 D30 -0.97472 -0.00038 -0.00054 -0.02094 -0.02148 -0.99620 D31 -0.98591 0.00011 0.00030 0.00043 0.00071 -0.98520 D32 1.13207 0.00020 0.00018 0.00370 0.00386 1.13593 D33 -3.12817 -0.00004 0.00020 -0.00049 -0.00029 -3.12846 D34 1.11242 -0.00001 0.00004 -0.00013 -0.00009 1.11233 D35 -3.05279 0.00009 -0.00008 0.00314 0.00307 -3.04972 D36 -1.02984 -0.00016 -0.00005 -0.00104 -0.00109 -1.03092 D37 -3.12198 0.00000 0.00001 0.00063 0.00062 -3.12136 D38 -1.00401 0.00010 -0.00011 0.00390 0.00378 -1.00022 D39 1.01894 -0.00015 -0.00009 -0.00029 -0.00037 1.01857 D40 0.96301 0.00038 -0.00017 0.00132 0.00113 0.96415 D41 -1.03514 0.00011 -0.00025 -0.00326 -0.00351 -1.03864 D42 -3.06361 0.00022 -0.00009 -0.00026 -0.00035 -3.06396 D43 -1.14802 0.00008 -0.00017 -0.00276 -0.00293 -1.15096 D44 3.13701 -0.00018 -0.00024 -0.00733 -0.00757 3.12944 D45 1.10853 -0.00007 -0.00008 -0.00433 -0.00442 1.10412 D46 3.08721 0.00010 0.00022 -0.00136 -0.00114 3.08608 D47 1.08906 -0.00017 0.00015 -0.00593 -0.00578 1.08328 D48 -0.93941 -0.00006 0.00031 -0.00293 -0.00262 -0.94204 D49 -0.96911 0.00011 0.00005 0.00558 0.00563 -0.96348 D50 -3.08882 -0.00011 -0.00027 0.00352 0.00327 -3.08555 D51 1.14789 0.00000 0.00015 0.00566 0.00581 1.15370 D52 1.02971 0.00023 0.00013 0.00922 0.00935 1.03906 D53 -1.09000 0.00002 -0.00019 0.00717 0.00698 -1.08302 D54 -3.13648 0.00013 0.00022 0.00930 0.00953 -3.12696 D55 3.05825 0.00008 -0.00003 0.00646 0.00643 3.06469 D56 0.93854 -0.00014 -0.00034 0.00441 0.00407 0.94261 D57 -1.10794 -0.00003 0.00007 0.00655 0.00661 -1.10132 D58 1.01065 0.00010 -0.00005 -0.00064 -0.00069 1.00996 D59 3.06792 0.00005 -0.00004 -0.00034 -0.00039 3.06753 D60 -1.10259 0.00008 -0.00005 -0.00019 -0.00024 -1.10284 D61 -3.06596 -0.00008 0.00006 -0.00101 -0.00095 -3.06691 D62 -1.00869 -0.00013 0.00006 -0.00071 -0.00064 -1.00933 D63 1.10398 -0.00010 0.00005 -0.00055 -0.00050 1.10348 D64 -1.02792 0.00005 0.00000 -0.00029 -0.00028 -1.02821 D65 1.02935 0.00000 0.00001 0.00001 0.00002 1.02937 D66 -3.14117 0.00003 0.00000 0.00017 0.00017 -3.14100 D67 -1.19161 0.00026 0.00013 0.02596 0.02609 -1.16553 D68 0.92593 0.00011 0.00005 0.02299 0.02304 0.94898 D69 3.01086 0.00001 -0.00006 0.02115 0.02109 3.03195 D70 3.00748 0.00025 0.00037 0.02621 0.02657 3.03405 D71 -1.15816 0.00009 0.00029 0.02323 0.02353 -1.13464 D72 0.92676 -0.00001 0.00018 0.02140 0.02158 0.94834 D73 0.96417 0.00008 0.00004 0.02326 0.02330 0.98747 D74 3.08172 -0.00008 -0.00003 0.02028 0.02025 3.10197 D75 -1.11654 -0.00018 -0.00015 0.01845 0.01830 -1.09824 D76 -0.92703 -0.00007 -0.00005 -0.02085 -0.02090 -0.94793 D77 1.19065 -0.00025 -0.00012 -0.02434 -0.02446 1.16619 D78 -3.01199 0.00002 0.00007 -0.01914 -0.01908 -3.03107 D79 1.15739 -0.00010 -0.00028 -0.02155 -0.02183 1.13556 D80 -3.00811 -0.00028 -0.00035 -0.02504 -0.02539 -3.03350 D81 -0.92756 0.00000 -0.00016 -0.01984 -0.02001 -0.94757 D82 -3.08238 0.00009 0.00005 -0.01866 -0.01861 -3.10099 D83 -0.96470 -0.00009 -0.00002 -0.02215 -0.02217 -0.98687 D84 1.11585 0.00019 0.00016 -0.01695 -0.01679 1.09907 D85 1.06107 -0.00006 0.00002 0.00033 0.00035 1.06142 D86 3.14150 -0.00002 0.00001 0.00108 0.00109 -3.14060 D87 -1.06114 0.00002 0.00000 0.00188 0.00188 -1.05926 D88 -1.06571 0.00001 0.00020 0.00205 0.00225 -1.06345 D89 1.01472 0.00005 0.00019 0.00280 0.00299 1.01771 D90 3.09527 0.00009 0.00017 0.00361 0.00378 3.09905 D91 -3.09610 -0.00006 -0.00018 -0.00044 -0.00062 -3.09672 D92 -1.01568 -0.00002 -0.00019 0.00031 0.00012 -1.01556 D93 1.06488 0.00002 -0.00020 0.00112 0.00091 1.06579 Item Value Threshold Converged? Maximum Force 0.002470 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.055111 0.001800 NO RMS Displacement 0.010360 0.001200 NO Predicted change in Energy=-1.698185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000695 0.018700 0.015607 2 6 0 0.008644 -0.003503 1.535982 3 6 0 1.441103 0.023040 2.066477 4 6 0 2.229903 1.219165 1.516672 5 6 0 2.245716 1.239540 -0.024780 6 6 0 0.792508 1.210987 -0.538331 7 1 0 0.768702 1.167394 -1.627681 8 1 0 0.284073 2.138918 -0.254356 9 1 0 2.712928 0.298225 -0.347531 10 6 0 3.126771 2.374490 -0.645502 11 6 0 4.578759 2.241899 -0.144502 12 1 0 4.668278 2.435630 0.925421 13 1 0 4.976598 1.242136 -0.339484 14 1 0 5.223429 2.959891 -0.657414 15 6 0 3.154071 2.234660 -2.180580 16 1 0 3.475999 1.234257 -2.482780 17 1 0 2.179016 2.423561 -2.631886 18 1 0 3.855005 2.952385 -2.613967 19 6 0 2.611122 3.780768 -0.289788 20 1 0 2.611468 3.956911 0.787729 21 1 0 3.252653 4.541024 -0.742760 22 1 0 1.597558 3.950545 -0.658253 23 1 0 1.782893 2.145948 1.892968 24 1 0 3.244449 1.182017 1.914811 25 1 0 1.928797 -0.913970 1.777403 26 1 0 1.433088 0.051324 3.161735 27 1 0 -0.522498 0.887249 1.904336 28 8 0 -0.694729 -1.177663 1.949363 29 1 0 -0.773265 -1.169940 2.909674 30 1 0 0.436584 -0.919883 -0.343297 31 1 0 -1.030763 0.045026 -0.343806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520558 0.000000 3 C 2.506165 1.527765 0.000000 4 C 2.943413 2.535602 1.534669 0.000000 5 C 2.555817 2.997602 2.549633 1.541667 0.000000 6 C 1.534720 2.528280 2.935459 2.507829 1.541545 7 H 2.147028 3.457954 3.925363 3.467671 2.180841 8 H 2.156040 2.805555 3.346928 2.787246 2.170168 9 H 2.750674 3.309352 2.742389 2.134642 1.099331 10 C 3.969782 4.487364 3.965555 2.610391 1.565141 11 C 5.091848 5.362071 4.433582 3.053295 2.542075 12 H 5.334383 5.294746 4.187751 2.788375 2.863969 13 H 5.136389 5.454315 4.446861 3.315144 2.748957 14 H 6.031626 6.386444 5.509145 4.088762 3.496657 15 C 4.435932 5.358723 5.085569 3.943981 2.542213 16 H 4.449411 5.450234 5.128703 4.189105 2.748707 17 H 4.187799 5.288882 5.327441 4.320149 2.864150 18 H 5.511522 6.383873 6.026155 4.765206 3.496790 19 C 4.589199 4.942371 4.587096 3.157599 2.581005 20 H 4.787673 4.797858 4.298871 2.858706 2.859729 21 H 5.621545 6.030670 5.620117 4.145575 3.525510 22 H 4.296914 4.793100 4.782670 3.548323 2.858487 23 H 3.350508 2.809900 2.157236 1.095602 2.171068 24 H 3.934746 3.466901 2.149021 1.090504 2.182381 25 H 2.773333 2.138743 1.095169 2.170003 2.825935 26 H 3.457012 2.162203 1.095652 2.169101 3.496583 27 H 2.143690 1.100561 2.151482 2.799315 3.392433 28 O 2.377880 1.429780 2.452994 3.805980 4.287928 29 H 3.222965 1.964431 2.652849 4.082561 4.850862 30 H 1.095330 2.134144 2.775819 3.354251 2.835052 31 H 1.092601 2.148563 3.452545 3.933436 3.501993 6 7 8 9 10 6 C 0.000000 7 H 1.090481 0.000000 8 H 1.095539 1.750642 0.000000 9 H 2.134842 2.484804 3.048962 0.000000 10 C 2.610366 2.825287 2.879136 2.137973 0.000000 11 C 3.943802 4.227400 4.297325 2.701928 1.541703 12 H 4.320175 4.830470 4.549853 3.164222 2.201767 13 H 4.188928 4.401298 4.778207 2.452597 2.190372 14 H 4.765071 4.898883 5.023315 3.671936 2.176881 15 C 3.053173 2.671093 3.457802 2.702676 1.541675 16 H 3.313992 2.839916 3.996584 2.453105 2.190361 17 H 2.788496 2.139011 3.053601 3.165500 2.201447 18 H 4.088963 3.699219 4.356725 3.672280 2.176957 19 C 3.157990 3.466149 2.848172 3.484509 1.539494 20 H 3.550655 4.124487 3.131742 3.832113 2.196302 21 H 4.145269 4.281878 3.849821 4.295213 2.172367 22 H 2.857913 3.061491 2.273844 3.831454 2.196044 23 H 2.786796 3.792245 2.618685 3.049407 2.881331 24 H 3.468538 4.321896 3.792726 2.486321 2.826843 25 H 3.342038 4.156019 4.019116 2.568973 4.256710 26 H 3.930095 4.962411 4.165088 3.743514 4.770819 27 H 2.792969 3.771051 2.622439 3.985704 4.693690 28 O 3.755815 4.520638 4.100505 4.366474 5.827090 29 H 4.473165 5.331828 4.698680 4.991837 6.357086 30 H 2.169176 2.473190 3.063892 2.581772 4.263957 31 H 2.172930 2.479136 2.474102 3.752245 4.775198 11 12 13 14 15 11 C 0.000000 12 H 1.091000 0.000000 13 H 1.093536 1.766204 0.000000 14 H 1.092791 1.757388 1.764282 0.000000 15 C 2.485035 3.461279 2.774228 2.669876 0.000000 16 H 2.774700 3.805346 2.616405 3.059948 1.093512 17 H 3.461046 4.341774 3.804909 3.668056 1.090913 18 H 2.669619 3.668204 3.058790 2.387622 1.092823 19 C 2.502163 2.741900 3.470245 2.762813 2.502066 20 H 2.771381 2.561976 3.772858 3.147194 3.474395 21 H 2.720744 3.036364 3.743966 2.528087 2.719625 22 H 3.474330 3.772574 4.342236 3.758768 2.772088 23 H 3.460832 3.057042 4.000059 4.359386 4.299045 24 H 2.672920 2.139562 2.843554 3.700478 4.229474 25 H 4.547035 4.410267 4.291748 5.638239 5.203922 26 H 5.062120 4.599181 5.121819 6.116563 6.022380 27 H 5.661770 5.504535 5.949851 6.623752 5.658552 28 O 6.624753 6.547228 6.577097 7.677190 6.596487 29 H 7.043636 6.822594 7.031079 8.108019 7.275023 30 H 5.214786 5.547643 5.028525 6.169700 4.550987 31 H 6.027662 6.309120 6.125477 6.907221 5.067649 16 17 18 19 20 16 H 0.000000 17 H 1.766024 0.000000 18 H 1.764318 1.757531 0.000000 19 C 3.470150 2.741195 2.763199 0.000000 20 H 4.342406 3.772525 3.758590 1.091820 0.000000 21 H 3.743296 3.033999 2.527453 1.093040 1.759177 22 H 3.773018 2.562226 3.149160 1.091743 1.766046 23 H 4.779640 4.550636 5.025580 2.850092 2.277647 24 H 4.403992 4.832083 4.900695 3.466246 3.061211 25 H 5.015763 5.535662 6.159798 5.174883 5.017068 26 H 6.118281 6.304756 6.902215 5.216275 4.719967 27 H 5.946023 5.498704 6.621358 4.796479 4.526740 28 O 6.546467 6.497312 7.653846 6.366199 6.216444 29 H 7.274268 7.234508 8.302112 6.797069 6.499513 30 H 4.296016 4.410479 5.642340 5.179536 5.458246 31 H 5.128390 4.603848 6.121854 5.217472 5.463430 21 22 23 24 25 21 H 0.000000 22 H 1.759303 0.000000 23 H 3.852745 3.130439 0.000000 24 H 4.283185 4.122821 1.750938 0.000000 25 H 6.153112 5.450289 3.065574 2.478505 0.000000 26 H 6.222001 5.461069 2.473779 2.472714 1.758947 27 H 5.882938 4.521646 2.626648 3.778477 3.044560 28 O 7.452029 6.192961 4.145864 4.591994 2.642346 29 H 7.884378 6.676097 4.308451 4.760618 2.940867 30 H 6.157217 5.016784 4.026506 4.171468 2.593088 31 H 6.222606 4.718054 4.163375 4.967045 3.765394 26 27 28 29 30 26 H 0.000000 27 H 2.470655 0.000000 28 O 2.740048 2.072572 0.000000 29 H 2.534367 2.303392 0.963548 0.000000 30 H 3.771142 3.039312 2.569554 3.479667 0.000000 31 H 4.284789 2.453939 2.620403 3.482468 1.756176 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761787 1.259063 -0.186935 2 6 0 -2.476148 0.007709 0.298754 3 6 0 -1.762200 -1.247061 -0.201144 4 6 0 -0.279770 -1.255064 0.195775 5 6 0 0.458978 -0.000006 -0.310009 6 6 0 -0.277716 1.252750 0.204038 7 1 0 0.187025 2.160089 -0.183133 8 1 0 -0.196772 1.304779 1.295343 9 1 0 0.360956 0.003437 -1.404956 10 6 0 1.999065 -0.002235 -0.031094 11 6 0 2.645581 -1.242966 -0.678745 12 1 0 2.321912 -2.172928 -0.208967 13 1 0 2.407900 -1.304252 -1.744377 14 1 0 3.733316 -1.195710 -0.584990 15 6 0 2.647776 1.242051 -0.669601 16 1 0 2.409472 1.312134 -1.734528 17 1 0 2.325998 2.168813 -0.192460 18 1 0 3.735508 1.191898 -0.576949 19 6 0 2.324533 -0.007978 1.473592 20 1 0 1.928129 -0.893039 1.975190 21 1 0 3.407315 -0.008357 1.622983 22 1 0 1.927563 0.872994 1.981732 23 1 0 -0.201891 -1.313888 1.287021 24 1 0 0.182419 -2.161786 -0.195936 25 1 0 -1.859819 -1.282984 -1.291362 26 1 0 -2.259719 -2.140942 0.191163 27 1 0 -2.471356 0.003762 1.399298 28 8 0 -3.825865 0.078589 -0.167629 29 1 0 -4.319337 -0.664138 0.197429 30 1 0 -1.862054 1.310060 -1.276473 31 1 0 -2.259518 2.143768 0.217216 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2395897 0.5951849 0.5403611 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 687.0846750225 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.17D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402052/Gau-3047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000420 0.000194 0.000339 Ang= 0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB3LYP) = -468.489424555 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0047 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 0.000598817 0.000569120 -0.000281345 2 6 0.001236931 0.000367233 -0.000247298 3 6 -0.000497528 0.000201291 -0.000371189 4 6 -0.000110291 -0.000061824 -0.000142823 5 6 -0.000487602 -0.000561730 0.000289508 6 6 -0.000117538 -0.000192356 0.000222470 7 1 0.000074379 0.000036575 -0.000400993 8 1 -0.000038748 0.000294425 0.000058757 9 1 0.000120663 -0.000108837 -0.000061019 10 6 0.000367638 0.000435522 -0.000128210 11 6 0.000122463 0.000055904 0.000118998 12 1 -0.000107591 0.000034549 0.000164847 13 1 -0.000021931 -0.000297206 -0.000129536 14 1 0.000090848 0.000178337 -0.000237475 15 6 -0.000109998 0.000015811 -0.000141771 16 1 0.000109868 -0.000299840 0.000063941 17 1 -0.000193161 0.000040757 0.000034439 18 1 0.000241517 0.000166899 0.000031011 19 6 -0.000087700 0.000191941 0.000049171 20 1 0.000033074 -0.000057993 0.000267137 21 1 0.000187489 0.000125924 -0.000129006 22 1 -0.000225726 -0.000044541 -0.000118679 23 1 -0.000118697 0.000257112 0.000006190 24 1 0.000490316 0.000094557 0.000055701 25 1 0.000047240 -0.000197897 -0.000079402 26 1 -0.000030091 0.000094335 0.000289106 27 1 -0.000216918 -0.000043034 -0.000124742 28 8 -0.001441174 -0.000643913 0.000655817 29 1 0.000354434 -0.000375836 -0.000001201 30 1 0.000078105 -0.000257834 0.000163154 31 1 -0.000349090 -0.000017450 0.000124442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001441174 RMS 0.000312451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001562757 RMS 0.000178190 Search for a local minimum. Step number 3 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.64D-04 DEPred=-1.70D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7184D-01 Trust test= 9.67D-01 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00237 0.00464 Eigenvalues --- 0.00471 0.00581 0.01392 0.01794 0.01857 Eigenvalues --- 0.03351 0.03638 0.03827 0.04280 0.04392 Eigenvalues --- 0.04522 0.04713 0.04732 0.04819 0.04891 Eigenvalues --- 0.05220 0.05240 0.05259 0.05265 0.05421 Eigenvalues --- 0.05461 0.05484 0.05493 0.05758 0.06048 Eigenvalues --- 0.06266 0.07582 0.08130 0.08165 0.08230 Eigenvalues --- 0.08242 0.08795 0.09009 0.12167 0.13330 Eigenvalues --- 0.14284 0.14437 0.15208 0.15593 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16029 0.16130 0.16671 0.18123 Eigenvalues --- 0.21546 0.25547 0.26980 0.27128 0.27547 Eigenvalues --- 0.27853 0.27881 0.28230 0.28652 0.28803 Eigenvalues --- 0.29203 0.31698 0.31887 0.31909 0.31933 Eigenvalues --- 0.31973 0.32036 0.32145 0.32150 0.32176 Eigenvalues --- 0.32183 0.32184 0.32185 0.32186 0.32241 Eigenvalues --- 0.32268 0.32316 0.32323 0.32332 0.33654 Eigenvalues --- 0.46350 0.59070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.21247355D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98602 0.01398 Iteration 1 RMS(Cart)= 0.00422343 RMS(Int)= 0.00002188 Iteration 2 RMS(Cart)= 0.00002106 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87344 0.00012 -0.00004 0.00082 0.00079 2.87423 R2 2.90020 0.00009 0.00005 -0.00017 -0.00011 2.90009 R3 2.06987 0.00020 0.00002 0.00039 0.00041 2.07028 R4 2.06472 0.00029 0.00005 0.00038 0.00043 2.06514 R5 2.88706 -0.00025 0.00006 -0.00130 -0.00124 2.88582 R6 2.07976 0.00003 0.00004 -0.00032 -0.00028 2.07948 R7 2.70189 0.00156 0.00002 0.00341 0.00343 2.70532 R8 2.90010 0.00031 0.00006 0.00051 0.00057 2.90068 R9 2.06957 0.00021 0.00001 0.00047 0.00048 2.07006 R10 2.07048 0.00029 0.00004 0.00046 0.00050 2.07098 R11 2.91333 -0.00008 -0.00006 0.00008 0.00002 2.91335 R12 2.07039 0.00027 0.00003 0.00052 0.00055 2.07094 R13 2.06075 0.00047 0.00007 0.00080 0.00086 2.06162 R14 2.91310 0.00002 -0.00003 0.00022 0.00020 2.91329 R15 2.07744 0.00016 0.00005 0.00003 0.00008 2.07752 R16 2.95769 0.00069 -0.00013 0.00370 0.00356 2.96125 R17 2.06071 0.00040 0.00005 0.00067 0.00072 2.06143 R18 2.07027 0.00028 0.00002 0.00059 0.00062 2.07089 R19 2.91340 0.00005 -0.00001 0.00029 0.00028 2.91368 R20 2.91334 0.00002 -0.00002 0.00020 0.00018 2.91352 R21 2.90922 0.00025 -0.00001 0.00098 0.00096 2.91019 R22 2.06169 0.00016 0.00005 -0.00005 0.00000 2.06170 R23 2.06648 0.00029 0.00004 0.00047 0.00051 2.06699 R24 2.06508 0.00028 0.00003 0.00051 0.00054 2.06562 R25 2.06644 0.00029 0.00004 0.00047 0.00051 2.06695 R26 2.06153 0.00017 0.00005 -0.00004 0.00002 2.06155 R27 2.06514 0.00025 0.00003 0.00043 0.00047 2.06560 R28 2.06324 0.00026 0.00004 0.00037 0.00040 2.06365 R29 2.06555 0.00025 0.00003 0.00042 0.00045 2.06600 R30 2.06310 0.00024 0.00004 0.00031 0.00036 2.06345 R31 1.82084 -0.00003 -0.00005 0.00044 0.00039 1.82123 A1 1.94931 0.00023 0.00001 0.00157 0.00157 1.95088 A2 1.88918 -0.00021 -0.00002 -0.00213 -0.00215 1.88703 A3 1.91155 -0.00022 -0.00001 -0.00202 -0.00203 1.90952 A4 1.91996 0.00006 0.00003 0.00078 0.00081 1.92077 A5 1.92795 0.00004 -0.00003 0.00130 0.00127 1.92922 A6 1.86350 0.00008 0.00002 0.00038 0.00039 1.86389 A7 1.93033 -0.00020 -0.00011 0.00095 0.00084 1.93118 A8 1.89686 -0.00005 -0.00013 -0.00028 -0.00040 1.89645 A9 1.87392 0.00018 0.00018 -0.00005 0.00013 1.87405 A10 1.89887 0.00006 -0.00009 0.00047 0.00039 1.89926 A11 1.95533 0.00018 0.00011 0.00113 0.00124 1.95657 A12 1.90760 -0.00017 0.00003 -0.00231 -0.00229 1.90532 A13 1.95095 0.00020 0.00011 0.00002 0.00013 1.95108 A14 1.88706 -0.00007 -0.00004 -0.00009 -0.00013 1.88693 A15 1.91846 -0.00008 -0.00005 -0.00013 -0.00018 1.91828 A16 1.92133 -0.00005 -0.00002 0.00046 0.00044 1.92177 A17 1.91959 -0.00006 -0.00002 -0.00051 -0.00054 1.91906 A18 1.86419 0.00006 0.00001 0.00028 0.00029 1.86448 A19 1.95388 -0.00008 -0.00006 0.00035 0.00029 1.95417 A20 1.90345 0.00006 -0.00002 0.00038 0.00037 1.90382 A21 1.89741 0.00014 0.00007 0.00105 0.00112 1.89853 A22 1.91391 -0.00001 0.00001 -0.00102 -0.00102 1.91289 A23 1.93473 -0.00009 -0.00002 -0.00057 -0.00058 1.93415 A24 1.85772 -0.00001 0.00003 -0.00020 -0.00017 1.85755 A25 1.89988 0.00003 -0.00001 -0.00033 -0.00034 1.89954 A26 1.86146 0.00003 -0.00002 0.00081 0.00079 1.86225 A27 1.99533 -0.00009 0.00000 -0.00084 -0.00084 1.99449 A28 1.86186 0.00000 -0.00004 0.00107 0.00103 1.86289 A29 1.99542 0.00005 0.00002 0.00007 0.00009 1.99551 A30 1.83924 -0.00001 0.00005 -0.00056 -0.00052 1.83873 A31 1.96115 -0.00012 0.00001 -0.00090 -0.00089 1.96026 A32 1.89467 0.00011 -0.00003 0.00112 0.00109 1.89576 A33 1.90183 0.00009 -0.00001 0.00114 0.00113 1.90296 A34 1.93276 -0.00003 -0.00001 -0.00044 -0.00045 1.93232 A35 1.91289 -0.00001 0.00000 -0.00058 -0.00057 1.91232 A36 1.85737 -0.00002 0.00003 -0.00027 -0.00024 1.85714 A37 1.91657 0.00003 0.00001 -0.00020 -0.00019 1.91638 A38 1.91675 -0.00002 0.00001 -0.00056 -0.00056 1.91619 A39 1.96298 -0.00002 0.00004 0.00001 0.00005 1.96303 A40 1.87454 -0.00008 -0.00001 -0.00094 -0.00095 1.87359 A41 1.89540 0.00003 -0.00002 0.00078 0.00076 1.89616 A42 1.89531 0.00006 -0.00002 0.00089 0.00087 1.89618 A43 1.96134 -0.00010 0.00003 -0.00073 -0.00070 1.96064 A44 1.94263 -0.00018 0.00004 -0.00162 -0.00158 1.94105 A45 1.92471 -0.00010 0.00005 -0.00107 -0.00102 1.92369 A46 1.88321 0.00015 -0.00001 0.00089 0.00089 1.88409 A47 1.87048 0.00014 -0.00010 0.00210 0.00201 1.87249 A48 1.87798 0.00011 -0.00003 0.00064 0.00062 1.87860 A49 1.94267 -0.00017 0.00004 -0.00154 -0.00150 1.94117 A50 1.96102 -0.00008 0.00004 -0.00066 -0.00062 1.96040 A51 1.92481 -0.00014 0.00005 -0.00134 -0.00130 1.92352 A52 1.88307 0.00014 0.00000 0.00091 0.00091 1.88397 A53 1.87802 0.00013 -0.00003 0.00070 0.00068 1.87870 A54 1.87077 0.00015 -0.00010 0.00215 0.00205 1.87282 A55 1.95551 -0.00012 0.00003 -0.00105 -0.00101 1.95450 A56 1.92092 -0.00005 0.00005 -0.00070 -0.00065 1.92027 A57 1.95523 -0.00009 0.00003 -0.00085 -0.00082 1.95441 A58 1.87191 0.00009 -0.00005 0.00103 0.00097 1.87289 A59 1.88419 0.00010 -0.00002 0.00074 0.00071 1.88490 A60 1.87220 0.00008 -0.00005 0.00103 0.00098 1.87318 A61 1.89828 0.00028 0.00013 0.00064 0.00077 1.89905 D1 -0.95566 0.00008 0.00001 0.00271 0.00272 -0.95294 D2 1.12777 0.00001 -0.00024 0.00369 0.00345 1.13122 D3 -3.09388 -0.00013 -0.00018 0.00077 0.00060 -3.09328 D4 1.16051 0.00017 0.00004 0.00325 0.00328 1.16380 D5 -3.03924 0.00009 -0.00021 0.00422 0.00401 -3.03523 D6 -0.97771 -0.00004 -0.00015 0.00131 0.00116 -0.97655 D7 -3.09715 0.00003 0.00005 0.00142 0.00147 -3.09568 D8 -1.01372 -0.00005 -0.00020 0.00239 0.00219 -1.01152 D9 1.04782 -0.00018 -0.00014 -0.00052 -0.00066 1.04716 D10 0.98040 0.00002 0.00010 -0.00139 -0.00128 0.97911 D11 3.12407 -0.00002 0.00008 -0.00176 -0.00168 3.12239 D12 -1.14310 0.00006 0.00010 -0.00086 -0.00076 -1.14386 D13 -1.11782 0.00008 0.00010 -0.00025 -0.00015 -1.11797 D14 1.02585 0.00004 0.00008 -0.00062 -0.00054 1.02530 D15 3.04187 0.00012 0.00010 0.00028 0.00038 3.04224 D16 3.11249 -0.00007 0.00008 -0.00198 -0.00190 3.11060 D17 -1.02702 -0.00012 0.00006 -0.00235 -0.00229 -1.02931 D18 0.98900 -0.00003 0.00007 -0.00145 -0.00137 0.98763 D19 0.96149 -0.00014 0.00000 -0.00315 -0.00315 0.95833 D20 -1.15600 -0.00016 -0.00002 -0.00367 -0.00369 -1.15969 D21 3.09829 -0.00014 0.00001 -0.00388 -0.00387 3.09442 D22 -1.12073 0.00000 0.00027 -0.00367 -0.00340 -1.12413 D23 3.04497 -0.00001 0.00025 -0.00420 -0.00394 3.04103 D24 1.01607 0.00000 0.00028 -0.00441 -0.00412 1.01195 D25 3.05142 0.00006 0.00022 -0.00181 -0.00159 3.04983 D26 0.93394 0.00005 0.00020 -0.00233 -0.00213 0.93181 D27 -1.09496 0.00006 0.00023 -0.00255 -0.00231 -1.09727 D28 -3.05076 -0.00027 0.00033 -0.01948 -0.01915 -3.06991 D29 1.10978 -0.00025 0.00028 -0.02133 -0.02105 1.08873 D30 -0.99620 -0.00033 0.00030 -0.02109 -0.02079 -1.01698 D31 -0.98520 -0.00004 -0.00001 0.00023 0.00022 -0.98498 D32 1.13593 -0.00006 -0.00005 -0.00056 -0.00062 1.13532 D33 -3.12846 0.00003 0.00000 -0.00001 -0.00001 -3.12846 D34 1.11233 -0.00003 0.00000 0.00044 0.00044 1.11277 D35 -3.04972 -0.00006 -0.00004 -0.00035 -0.00040 -3.05012 D36 -1.03092 0.00004 0.00002 0.00020 0.00021 -1.03071 D37 -3.12136 -0.00002 -0.00001 0.00075 0.00074 -3.12062 D38 -1.00022 -0.00005 -0.00005 -0.00005 -0.00010 -1.00032 D39 1.01857 0.00005 0.00001 0.00050 0.00051 1.01908 D40 0.96415 0.00000 -0.00002 0.00195 0.00194 0.96608 D41 -1.03864 -0.00003 0.00005 0.00045 0.00050 -1.03815 D42 -3.06396 0.00002 0.00000 0.00108 0.00108 -3.06288 D43 -1.15096 -0.00001 0.00004 0.00193 0.00198 -1.14898 D44 3.12944 -0.00004 0.00011 0.00043 0.00054 3.12998 D45 1.10412 0.00000 0.00006 0.00106 0.00112 1.10524 D46 3.08608 0.00006 0.00002 0.00314 0.00316 3.08923 D47 1.08328 0.00003 0.00008 0.00164 0.00172 1.08500 D48 -0.94204 0.00007 0.00004 0.00227 0.00230 -0.93973 D49 -0.96348 -0.00001 -0.00008 -0.00077 -0.00085 -0.96432 D50 -3.08555 -0.00005 -0.00005 -0.00126 -0.00131 -3.08686 D51 1.15370 0.00000 -0.00008 -0.00032 -0.00040 1.15329 D52 1.03906 0.00003 -0.00013 0.00056 0.00043 1.03949 D53 -1.08302 -0.00001 -0.00010 0.00007 -0.00002 -1.08304 D54 -3.12696 0.00005 -0.00013 0.00101 0.00088 -3.12608 D55 3.06469 0.00005 -0.00009 0.00061 0.00052 3.06520 D56 0.94261 0.00001 -0.00006 0.00012 0.00006 0.94267 D57 -1.10132 0.00006 -0.00009 0.00105 0.00096 -1.10036 D58 1.00996 0.00005 0.00001 0.00530 0.00531 1.01526 D59 3.06753 -0.00005 0.00001 0.00369 0.00369 3.07123 D60 -1.10284 0.00000 0.00000 0.00444 0.00444 -1.09840 D61 -3.06691 0.00005 0.00001 0.00414 0.00415 -3.06276 D62 -1.00933 -0.00005 0.00001 0.00253 0.00254 -1.00679 D63 1.10348 0.00001 0.00001 0.00328 0.00329 1.10677 D64 -1.02821 0.00007 0.00000 0.00512 0.00512 -1.02309 D65 1.02937 -0.00003 0.00000 0.00351 0.00351 1.03288 D66 -3.14100 0.00003 0.00000 0.00426 0.00426 -3.13674 D67 -1.16553 -0.00001 -0.00036 -0.00006 -0.00043 -1.16596 D68 0.94898 -0.00002 -0.00032 -0.00058 -0.00091 0.94807 D69 3.03195 -0.00006 -0.00029 -0.00152 -0.00181 3.03014 D70 3.03405 0.00005 -0.00037 0.00128 0.00091 3.03496 D71 -1.13464 0.00004 -0.00033 0.00076 0.00043 -1.13420 D72 0.94834 0.00000 -0.00030 -0.00017 -0.00047 0.94787 D73 0.98747 0.00000 -0.00033 0.00033 0.00000 0.98747 D74 3.10197 -0.00001 -0.00028 -0.00019 -0.00047 3.10149 D75 -1.09824 -0.00005 -0.00026 -0.00112 -0.00138 -1.09962 D76 -0.94793 0.00001 0.00029 0.00200 0.00230 -0.94564 D77 1.16619 0.00001 0.00034 0.00162 0.00196 1.16815 D78 -3.03107 0.00005 0.00027 0.00299 0.00326 -3.02780 D79 1.13556 -0.00002 0.00031 0.00089 0.00119 1.13675 D80 -3.03350 -0.00002 0.00035 0.00050 0.00086 -3.03265 D81 -0.94757 0.00002 0.00028 0.00188 0.00216 -0.94541 D82 -3.10099 0.00000 0.00026 0.00177 0.00203 -3.09896 D83 -0.98687 0.00001 0.00031 0.00138 0.00169 -0.98518 D84 1.09907 0.00004 0.00023 0.00276 0.00299 1.10206 D85 1.06142 0.00001 0.00000 -0.00083 -0.00084 1.06058 D86 -3.14060 0.00001 -0.00002 -0.00069 -0.00071 -3.14131 D87 -1.05926 0.00002 -0.00003 -0.00042 -0.00044 -1.05970 D88 -1.06345 -0.00004 -0.00003 -0.00113 -0.00116 -1.06461 D89 1.01771 -0.00003 -0.00004 -0.00098 -0.00102 1.01669 D90 3.09905 -0.00003 -0.00005 -0.00071 -0.00076 3.09829 D91 -3.09672 0.00001 0.00001 -0.00092 -0.00091 -3.09763 D92 -1.01556 0.00001 0.00000 -0.00077 -0.00078 -1.01633 D93 1.06579 0.00002 -0.00001 -0.00050 -0.00051 1.06527 Item Value Threshold Converged? Maximum Force 0.001563 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.024321 0.001800 NO RMS Displacement 0.004225 0.001200 NO Predicted change in Energy=-1.922943D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000650 0.018514 0.014915 2 6 0 0.007506 -0.004448 1.535701 3 6 0 1.438414 0.025940 2.068278 4 6 0 2.226293 1.222327 1.516874 5 6 0 2.244722 1.239603 -0.024595 6 6 0 0.792105 1.210466 -0.540089 7 1 0 0.770233 1.166003 -1.629827 8 1 0 0.283825 2.139428 -0.257950 9 1 0 2.713456 0.298358 -0.345484 10 6 0 3.127609 2.375552 -0.645647 11 6 0 4.580263 2.239620 -0.147028 12 1 0 4.671051 2.431953 0.923043 13 1 0 4.974376 1.238524 -0.344231 14 1 0 5.225018 2.956671 -0.661755 15 6 0 3.153563 2.236113 -2.180879 16 1 0 3.472294 1.234093 -2.482080 17 1 0 2.178518 2.428115 -2.630918 18 1 0 3.857770 2.951663 -2.613176 19 6 0 2.613925 3.782547 -0.287724 20 1 0 2.615181 3.956194 0.790415 21 1 0 3.256927 4.542154 -0.740279 22 1 0 1.600186 3.953382 -0.655775 23 1 0 1.776834 2.149724 1.889572 24 1 0 3.240906 1.188859 1.916416 25 1 0 1.928092 -0.911388 1.782639 26 1 0 1.428322 0.057612 3.163690 27 1 0 -0.527153 0.884190 1.903631 28 8 0 -0.696116 -1.180808 1.948680 29 1 0 -0.760540 -1.182810 2.910278 30 1 0 0.436844 -0.920942 -0.341985 31 1 0 -1.031520 0.043526 -0.343230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520974 0.000000 3 C 2.506695 1.527108 0.000000 4 C 2.942539 2.535418 1.534973 0.000000 5 C 2.555089 2.997886 2.550143 1.541676 0.000000 6 C 1.534660 2.529924 2.936733 2.507615 1.541649 7 H 2.148061 3.460097 3.927110 3.467710 2.180896 8 H 2.157063 2.808868 3.348320 2.786442 2.170083 9 H 2.750912 3.309488 2.743391 2.135281 1.099374 10 C 3.971126 4.489735 3.967297 2.611283 1.567027 11 C 5.092386 5.364468 4.436122 3.056899 2.543575 12 H 5.334982 5.297174 4.189320 2.791536 2.864749 13 H 5.133747 5.454257 4.448998 3.319026 2.748304 14 H 6.031971 6.389012 5.511864 4.092277 3.498065 15 C 4.436228 5.360107 5.087430 3.944740 2.543341 16 H 4.445777 5.448055 5.128554 4.188591 2.747034 17 H 4.189239 5.290687 5.329226 4.319767 2.865286 18 H 5.512495 6.385632 6.027367 4.765463 3.497688 19 C 4.592248 4.945667 4.587447 3.156194 2.583043 20 H 4.789832 4.800219 4.297046 2.855346 2.860305 21 H 5.624676 6.034104 5.620603 4.144659 3.527549 22 H 4.300177 4.796208 4.782409 3.545571 2.859792 23 H 3.348317 2.810019 2.157991 1.095893 2.170547 24 H 3.935057 3.467535 2.150447 1.090960 2.182311 25 H 2.775716 2.138263 1.095426 2.170782 2.827209 26 H 3.457537 2.161694 1.095916 2.169175 3.496966 27 H 2.143646 1.100414 2.151083 2.800961 3.395242 28 O 2.379770 1.431593 2.454947 3.808148 4.289608 29 H 3.225789 1.966697 2.646779 4.080126 4.849038 30 H 1.095546 2.133072 2.776526 3.354264 2.834980 31 H 1.092826 2.147617 3.451993 3.932290 3.502270 6 7 8 9 10 6 C 0.000000 7 H 1.090864 0.000000 8 H 1.095866 1.751055 0.000000 9 H 2.135744 2.485651 3.049641 0.000000 10 C 2.612115 2.826454 2.879786 2.139242 0.000000 11 C 3.945098 4.227018 4.299038 2.700528 1.541851 12 H 4.321922 4.830751 4.552809 3.161260 2.201405 13 H 4.186948 4.396912 4.777064 2.448606 2.189573 14 H 4.766000 4.897833 5.024573 3.670776 2.176485 15 C 3.052970 2.670029 3.455777 2.705044 1.541770 16 H 3.309879 2.834097 3.991581 2.452851 2.189571 17 H 2.788615 2.139714 3.050275 3.169421 2.201099 18 H 4.089958 3.699790 4.356592 3.673133 2.176283 19 C 3.162012 3.470843 2.851332 3.486089 1.540005 20 H 3.554275 4.128749 3.136069 3.831408 2.196198 21 H 4.149165 4.286414 3.852930 4.296630 2.172520 22 H 2.861812 3.067096 2.276290 3.833386 2.196058 23 H 2.784807 3.790399 2.615537 3.049638 2.881480 24 H 3.468647 4.322105 3.791541 2.487446 2.825817 25 H 3.344816 4.159461 4.021828 2.570835 4.259036 26 H 3.930881 4.963811 4.165508 3.744841 4.771946 27 H 2.796187 3.774646 2.627878 3.987890 4.698964 28 O 3.758586 4.523651 4.105298 4.367643 5.830875 29 H 4.476998 5.335986 4.708040 4.986231 6.358007 30 H 2.169874 2.474878 3.065345 2.582569 4.266063 31 H 2.173962 2.482257 2.475927 3.753637 4.777882 11 12 13 14 15 11 C 0.000000 12 H 1.091002 0.000000 13 H 1.093803 1.766992 0.000000 14 H 1.093076 1.758919 1.765126 0.000000 15 C 2.484358 3.460557 2.771970 2.667933 0.000000 16 H 2.773292 3.803518 2.612789 3.058251 1.093781 17 H 3.460292 4.340896 3.802747 3.665807 1.090923 18 H 2.666625 3.665565 3.054466 2.382737 1.093069 19 C 2.503379 2.742595 3.470874 2.764015 2.503338 20 H 2.772540 2.562714 3.773453 3.149460 3.475215 21 H 2.721181 3.036336 3.744389 2.528499 2.720999 22 H 3.475150 3.773278 4.341966 3.759372 2.772712 23 H 3.466271 3.064363 4.005550 4.364678 4.297839 24 H 2.675028 2.139483 2.849194 3.702544 4.229917 25 H 4.548239 4.409156 4.292499 5.639740 5.207496 26 H 5.065248 4.601443 5.125871 6.119924 6.023848 27 H 5.668165 5.511665 5.953592 6.630525 5.662030 28 O 6.628084 6.550607 6.577620 7.680686 6.599139 29 H 7.041614 6.820396 7.024525 8.106888 7.275240 30 H 5.214890 5.547135 5.025185 6.169663 4.552920 31 H 6.029381 6.310891 6.123627 6.908846 5.069449 16 17 18 19 20 16 H 0.000000 17 H 1.766833 0.000000 18 H 1.765170 1.759064 0.000000 19 C 3.470823 2.741282 2.765004 0.000000 20 H 4.342085 3.772429 3.759992 1.092034 0.000000 21 H 3.744800 3.034245 2.529509 1.093280 1.760174 22 H 3.772892 2.561659 3.151435 1.091931 1.766830 23 H 4.777479 4.546832 5.024752 2.847358 2.274709 24 H 4.404810 4.831425 4.899510 3.461005 3.052466 25 H 5.017517 5.540260 6.161981 5.175886 5.014973 26 H 6.118549 6.305518 6.902893 5.214695 4.715931 27 H 5.945794 5.501499 6.625974 4.803007 4.533290 28 O 6.545153 6.500813 7.656744 6.371245 6.220535 29 H 7.268826 7.237520 8.302482 6.802132 6.503743 30 H 4.293965 4.414614 5.644299 5.183187 5.460213 31 H 5.126058 4.606965 6.124955 5.222321 5.467408 21 22 23 24 25 21 H 0.000000 22 H 1.760280 0.000000 23 H 3.851040 3.124608 0.000000 24 H 4.278185 4.117125 1.751425 0.000000 25 H 6.154026 5.451548 3.066712 2.480406 0.000000 26 H 6.220602 5.458468 2.474221 2.474040 1.759555 27 H 5.889841 4.527258 2.628713 3.780378 3.044170 28 O 7.457168 6.198072 4.148665 4.595270 2.643222 29 H 7.889349 6.683579 4.311136 4.756485 2.928136 30 H 6.160919 5.021041 4.025470 4.173056 2.595754 31 H 6.227848 4.723403 4.160328 4.967033 3.767026 26 27 28 29 30 26 H 0.000000 27 H 2.468778 0.000000 28 O 2.742840 2.072389 0.000000 29 H 2.528633 2.310909 0.963756 0.000000 30 H 3.772314 3.038187 2.568711 3.475561 0.000000 31 H 4.283633 2.451425 2.619989 3.487498 1.756785 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761745 1.259390 -0.184958 2 6 0 -2.477191 0.007310 0.298567 3 6 0 -1.762812 -1.247265 -0.199192 4 6 0 -0.280039 -1.253913 0.197649 5 6 0 0.458333 0.000749 -0.309692 6 6 0 -0.277563 1.253689 0.205362 7 1 0 0.187916 2.161043 -0.181966 8 1 0 -0.194921 1.305124 1.296896 9 1 0 0.360348 0.003803 -1.404687 10 6 0 2.000407 -0.002515 -0.031180 11 6 0 2.646621 -1.240337 -0.685020 12 1 0 2.323114 -2.172056 -0.218620 13 1 0 2.406599 -1.295730 -1.750725 14 1 0 3.734704 -1.191620 -0.592722 15 6 0 2.648238 1.243952 -0.666546 16 1 0 2.406256 1.316982 -1.730720 17 1 0 2.327615 2.168705 -0.184731 18 1 0 3.736359 1.191065 -0.577118 19 6 0 2.326765 -0.013929 1.473803 20 1 0 1.929413 -0.900994 1.971563 21 1 0 3.409960 -0.015577 1.621949 22 1 0 1.930028 0.865787 1.984699 23 1 0 -0.201589 -1.310394 1.289271 24 1 0 0.183820 -2.161048 -0.192396 25 1 0 -1.861041 -1.285137 -1.289548 26 1 0 -2.259567 -2.140922 0.195324 27 1 0 -2.475627 0.003702 1.398973 28 8 0 -3.828257 0.079311 -0.169296 29 1 0 -4.318592 -0.673213 0.180136 30 1 0 -1.863408 1.310572 -1.274575 31 1 0 -2.261410 2.142636 0.220603 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2391429 0.5946242 0.5399548 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.8887175092 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.17D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402052/Gau-3047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000908 -0.000070 -0.000006 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB3LYP) = -468.489451549 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0047 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 0.000286426 0.000044708 -0.000016320 2 6 0.000443519 0.000159939 -0.000011693 3 6 -0.000225150 0.000012596 -0.000166853 4 6 0.000049865 0.000059733 -0.000151867 5 6 -0.000119602 0.000069925 0.000126729 6 6 0.000039710 -0.000037883 0.000169676 7 1 -0.000017825 -0.000055843 -0.000141703 8 1 -0.000012091 0.000076204 0.000038367 9 1 0.000042242 -0.000071348 -0.000053369 10 6 -0.000035262 0.000005553 0.000046158 11 6 -0.000143907 -0.000039322 -0.000021222 12 1 0.000058833 0.000054696 0.000122678 13 1 0.000035136 -0.000091778 -0.000034843 14 1 0.000068234 0.000049270 0.000011757 15 6 -0.000014243 -0.000017685 0.000135859 16 1 0.000040928 -0.000092346 -0.000030324 17 1 -0.000089499 0.000071926 -0.000082363 18 1 0.000020886 0.000040459 -0.000071729 19 6 0.000049156 -0.000182118 -0.000021953 20 1 0.000025447 0.000037707 0.000077386 21 1 0.000029410 0.000070396 -0.000028505 22 1 -0.000100524 0.000018702 -0.000045856 23 1 -0.000069168 0.000034602 0.000015030 24 1 0.000182107 0.000011704 0.000043624 25 1 0.000069636 -0.000030518 -0.000044829 26 1 0.000007093 0.000043888 0.000149010 27 1 -0.000150686 0.000076202 -0.000083365 28 8 -0.000735272 -0.000088085 0.000269959 29 1 0.000378922 -0.000159577 -0.000197904 30 1 0.000035027 -0.000069586 0.000007008 31 1 -0.000149348 -0.000002120 -0.000008543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735272 RMS 0.000134219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400757 RMS 0.000063739 Search for a local minimum. Step number 4 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.70D-05 DEPred=-1.92D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 8.4853D-01 1.2526D-01 Trust test= 1.40D+00 RLast= 4.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00224 0.00230 0.00232 0.00238 0.00463 Eigenvalues --- 0.00474 0.00573 0.00682 0.01798 0.01862 Eigenvalues --- 0.03352 0.03635 0.03831 0.04276 0.04397 Eigenvalues --- 0.04539 0.04722 0.04784 0.04831 0.04879 Eigenvalues --- 0.05239 0.05246 0.05270 0.05291 0.05423 Eigenvalues --- 0.05497 0.05501 0.05522 0.05757 0.06058 Eigenvalues --- 0.06266 0.07585 0.08119 0.08175 0.08226 Eigenvalues --- 0.08415 0.08821 0.09041 0.12172 0.13391 Eigenvalues --- 0.14358 0.14451 0.15501 0.15933 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16011 0.16077 0.16251 0.17217 0.18255 Eigenvalues --- 0.21514 0.26972 0.27068 0.27306 0.27608 Eigenvalues --- 0.27852 0.27882 0.28394 0.28631 0.29204 Eigenvalues --- 0.29560 0.31684 0.31878 0.31900 0.31909 Eigenvalues --- 0.31973 0.32027 0.32145 0.32153 0.32176 Eigenvalues --- 0.32182 0.32183 0.32184 0.32186 0.32229 Eigenvalues --- 0.32268 0.32306 0.32323 0.32332 0.33152 Eigenvalues --- 0.45464 0.59416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.16137647D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68905 -0.65648 -0.03258 Iteration 1 RMS(Cart)= 0.00505259 RMS(Int)= 0.00006931 Iteration 2 RMS(Cart)= 0.00006876 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87423 -0.00004 0.00063 -0.00040 0.00023 2.87445 R2 2.90009 -0.00007 -0.00020 -0.00067 -0.00087 2.89921 R3 2.07028 0.00007 0.00024 0.00012 0.00036 2.07064 R4 2.06514 0.00014 0.00018 0.00033 0.00050 2.06564 R5 2.88582 -0.00005 -0.00100 -0.00035 -0.00136 2.88446 R6 2.07948 0.00011 -0.00028 0.00036 0.00008 2.07956 R7 2.70532 0.00040 0.00232 0.00075 0.00308 2.70840 R8 2.90068 0.00006 0.00025 0.00000 0.00025 2.90093 R9 2.07006 0.00007 0.00030 0.00011 0.00041 2.07047 R10 2.07098 0.00015 0.00024 0.00039 0.00063 2.07161 R11 2.91335 -0.00014 0.00015 -0.00049 -0.00034 2.91300 R12 2.07094 0.00006 0.00032 0.00000 0.00032 2.07126 R13 2.06162 0.00018 0.00044 0.00036 0.00080 2.06242 R14 2.91329 -0.00007 0.00020 -0.00030 -0.00010 2.91319 R15 2.07752 0.00009 -0.00005 0.00019 0.00013 2.07765 R16 2.96125 -0.00011 0.00276 -0.00082 0.00194 2.96319 R17 2.06143 0.00014 0.00037 0.00024 0.00061 2.06205 R18 2.07089 0.00008 0.00037 0.00009 0.00046 2.07134 R19 2.91368 0.00004 0.00022 0.00024 0.00047 2.91414 R20 2.91352 0.00005 0.00016 0.00029 0.00045 2.91397 R21 2.91019 -0.00005 0.00070 -0.00047 0.00023 2.91041 R22 2.06170 0.00014 -0.00012 0.00036 0.00024 2.06194 R23 2.06699 0.00010 0.00026 0.00015 0.00041 2.06740 R24 2.06562 0.00007 0.00029 -0.00001 0.00028 2.06590 R25 2.06695 0.00010 0.00026 0.00016 0.00041 2.06736 R26 2.06155 0.00013 -0.00011 0.00031 0.00020 2.06174 R27 2.06560 0.00007 0.00025 0.00002 0.00027 2.06587 R28 2.06365 0.00008 0.00019 0.00007 0.00026 2.06390 R29 2.06600 0.00008 0.00024 0.00007 0.00031 2.06631 R30 2.06345 0.00011 0.00015 0.00022 0.00037 2.06382 R31 1.82123 -0.00022 0.00039 -0.00040 -0.00002 1.82122 A1 1.95088 0.00001 0.00107 -0.00076 0.00031 1.95119 A2 1.88703 -0.00001 -0.00144 0.00030 -0.00115 1.88589 A3 1.90952 -0.00004 -0.00138 -0.00006 -0.00144 1.90808 A4 1.92077 0.00001 0.00049 0.00019 0.00068 1.92145 A5 1.92922 0.00001 0.00094 0.00024 0.00118 1.93040 A6 1.86389 0.00001 0.00023 0.00014 0.00036 1.86425 A7 1.93118 -0.00006 0.00084 -0.00044 0.00040 1.93157 A8 1.89645 0.00001 0.00001 0.00018 0.00019 1.89664 A9 1.87405 -0.00001 -0.00032 -0.00088 -0.00120 1.87285 A10 1.89926 0.00002 0.00048 0.00073 0.00120 1.90046 A11 1.95657 0.00008 0.00059 0.00052 0.00112 1.95769 A12 1.90532 -0.00004 -0.00164 -0.00015 -0.00179 1.90353 A13 1.95108 0.00006 -0.00016 -0.00038 -0.00054 1.95053 A14 1.88693 0.00001 0.00000 0.00069 0.00069 1.88762 A15 1.91828 -0.00001 -0.00002 0.00032 0.00031 1.91859 A16 1.92177 -0.00004 0.00035 -0.00054 -0.00019 1.92158 A17 1.91906 -0.00004 -0.00032 -0.00037 -0.00068 1.91837 A18 1.86448 0.00002 0.00017 0.00032 0.00049 1.86497 A19 1.95417 -0.00007 0.00034 -0.00048 -0.00014 1.95403 A20 1.90382 -0.00001 0.00029 -0.00061 -0.00032 1.90350 A21 1.89853 0.00005 0.00061 0.00041 0.00102 1.89955 A22 1.91289 0.00003 -0.00071 0.00002 -0.00070 1.91219 A23 1.93415 0.00000 -0.00037 0.00034 -0.00002 1.93412 A24 1.85755 0.00000 -0.00018 0.00035 0.00018 1.85773 A25 1.89954 0.00004 -0.00020 0.00060 0.00040 1.89994 A26 1.86225 0.00002 0.00059 0.00031 0.00090 1.86316 A27 1.99449 -0.00006 -0.00059 -0.00041 -0.00099 1.99350 A28 1.86289 -0.00002 0.00080 -0.00022 0.00058 1.86348 A29 1.99551 0.00002 0.00001 0.00014 0.00015 1.99565 A30 1.83873 0.00000 -0.00046 -0.00045 -0.00091 1.83782 A31 1.96026 0.00000 -0.00065 -0.00026 -0.00091 1.95934 A32 1.89576 -0.00004 0.00081 -0.00074 0.00007 1.89583 A33 1.90296 0.00002 0.00081 0.00031 0.00112 1.90408 A34 1.93232 0.00002 -0.00028 0.00032 0.00003 1.93235 A35 1.91232 -0.00002 -0.00040 0.00001 -0.00039 1.91193 A36 1.85714 0.00002 -0.00024 0.00040 0.00016 1.85729 A37 1.91638 -0.00004 -0.00017 -0.00075 -0.00092 1.91546 A38 1.91619 0.00000 -0.00040 -0.00013 -0.00052 1.91567 A39 1.96303 0.00002 -0.00005 -0.00029 -0.00034 1.96268 A40 1.87359 0.00004 -0.00063 0.00109 0.00047 1.87405 A41 1.89616 0.00001 0.00057 0.00029 0.00086 1.89702 A42 1.89618 -0.00002 0.00065 -0.00014 0.00052 1.89670 A43 1.96064 0.00005 -0.00056 0.00055 -0.00001 1.96063 A44 1.94105 -0.00002 -0.00118 0.00001 -0.00117 1.93988 A45 1.92369 0.00005 -0.00082 0.00032 -0.00051 1.92318 A46 1.88409 0.00000 0.00063 -0.00001 0.00062 1.88471 A47 1.87249 -0.00006 0.00161 -0.00078 0.00083 1.87332 A48 1.87860 -0.00001 0.00049 -0.00015 0.00034 1.87893 A49 1.94117 -0.00001 -0.00113 0.00022 -0.00091 1.94026 A50 1.96040 0.00003 -0.00051 0.00025 -0.00026 1.96013 A51 1.92352 0.00005 -0.00101 0.00041 -0.00060 1.92292 A52 1.88397 0.00000 0.00064 0.00010 0.00073 1.88471 A53 1.87870 -0.00002 0.00053 -0.00023 0.00029 1.87899 A54 1.87282 -0.00006 0.00166 -0.00080 0.00085 1.87367 A55 1.95450 0.00002 -0.00078 0.00030 -0.00048 1.95402 A56 1.92027 0.00003 -0.00056 0.00008 -0.00048 1.91978 A57 1.95441 -0.00001 -0.00065 -0.00003 -0.00068 1.95373 A58 1.87289 -0.00003 0.00079 -0.00031 0.00048 1.87337 A59 1.88490 0.00000 0.00054 0.00014 0.00068 1.88558 A60 1.87318 -0.00002 0.00079 -0.00020 0.00059 1.87377 A61 1.89905 -0.00008 0.00023 -0.00149 -0.00126 1.89779 D1 -0.95294 0.00001 0.00185 -0.00233 -0.00047 -0.95341 D2 1.13122 0.00000 0.00293 -0.00158 0.00136 1.13258 D3 -3.09328 -0.00005 0.00082 -0.00214 -0.00131 -3.09460 D4 1.16380 0.00002 0.00217 -0.00237 -0.00020 1.16360 D5 -3.03523 0.00002 0.00326 -0.00162 0.00163 -3.03360 D6 -0.97655 -0.00003 0.00114 -0.00218 -0.00104 -0.97759 D7 -3.09568 0.00001 0.00090 -0.00207 -0.00117 -3.09685 D8 -1.01152 0.00001 0.00198 -0.00132 0.00066 -1.01086 D9 1.04716 -0.00005 -0.00013 -0.00188 -0.00201 1.04515 D10 0.97911 0.00002 -0.00113 0.00103 -0.00010 0.97902 D11 3.12239 0.00001 -0.00134 0.00073 -0.00061 3.12178 D12 -1.14386 0.00002 -0.00075 0.00097 0.00022 -1.14364 D13 -1.11797 0.00001 -0.00034 0.00103 0.00069 -1.11728 D14 1.02530 0.00001 -0.00056 0.00073 0.00018 1.02548 D15 3.04224 0.00002 0.00004 0.00097 0.00101 3.04325 D16 3.11060 -0.00001 -0.00149 0.00059 -0.00090 3.10970 D17 -1.02931 -0.00002 -0.00171 0.00030 -0.00141 -1.03072 D18 0.98763 -0.00001 -0.00112 0.00053 -0.00058 0.98705 D19 0.95833 0.00001 -0.00217 0.00204 -0.00013 0.95821 D20 -1.15969 0.00002 -0.00250 0.00249 -0.00001 -1.15970 D21 3.09442 -0.00001 -0.00269 0.00154 -0.00116 3.09326 D22 -1.12413 0.00002 -0.00298 0.00163 -0.00135 -1.12548 D23 3.04103 0.00003 -0.00330 0.00207 -0.00123 3.03980 D24 1.01195 0.00000 -0.00350 0.00112 -0.00238 1.00957 D25 3.04983 0.00000 -0.00162 0.00098 -0.00063 3.04919 D26 0.93181 0.00001 -0.00194 0.00142 -0.00052 0.93129 D27 -1.09727 -0.00002 -0.00214 0.00048 -0.00166 -1.09894 D28 -3.06991 -0.00023 -0.01397 -0.02145 -0.03542 -3.10533 D29 1.08873 -0.00020 -0.01516 -0.02064 -0.03580 1.05293 D30 -1.01698 -0.00025 -0.01502 -0.02180 -0.03682 -1.05381 D31 -0.98498 -0.00001 0.00018 -0.00019 -0.00002 -0.98500 D32 1.13532 -0.00002 -0.00030 -0.00091 -0.00121 1.13411 D33 -3.12846 0.00000 -0.00002 -0.00059 -0.00061 -3.12907 D34 1.11277 0.00002 0.00030 0.00007 0.00037 1.11314 D35 -3.05012 0.00000 -0.00017 -0.00065 -0.00082 -3.05094 D36 -1.03071 0.00003 0.00011 -0.00033 -0.00022 -1.03094 D37 -3.12062 0.00000 0.00053 -0.00009 0.00044 -3.12017 D38 -1.00032 -0.00002 0.00005 -0.00080 -0.00074 -1.00107 D39 1.01908 0.00000 0.00034 -0.00049 -0.00015 1.01893 D40 0.96608 -0.00002 0.00137 -0.00068 0.00069 0.96678 D41 -1.03815 -0.00002 0.00023 -0.00087 -0.00065 -1.03879 D42 -3.06288 0.00000 0.00074 -0.00030 0.00043 -3.06245 D43 -1.14898 0.00002 0.00127 0.00041 0.00167 -1.14731 D44 3.12998 0.00001 0.00012 0.00021 0.00033 3.13031 D45 1.10524 0.00003 0.00063 0.00078 0.00141 1.10665 D46 3.08923 0.00000 0.00214 -0.00025 0.00189 3.09112 D47 1.08500 0.00000 0.00100 -0.00044 0.00055 1.08556 D48 -0.93973 0.00001 0.00150 0.00013 0.00163 -0.93810 D49 -0.96432 -0.00004 -0.00040 0.00004 -0.00036 -0.96468 D50 -3.08686 0.00000 -0.00079 0.00095 0.00016 -3.08670 D51 1.15329 -0.00002 -0.00009 0.00027 0.00018 1.15347 D52 1.03949 -0.00001 0.00060 0.00058 0.00119 1.04068 D53 -1.08304 0.00003 0.00021 0.00149 0.00170 -1.08134 D54 -3.12608 0.00001 0.00091 0.00081 0.00173 -3.12435 D55 3.06520 0.00000 0.00057 -0.00004 0.00053 3.06573 D56 0.94267 0.00003 0.00017 0.00087 0.00105 0.94372 D57 -1.10036 0.00001 0.00088 0.00019 0.00107 -1.09929 D58 1.01526 -0.00002 0.00363 0.00012 0.00375 1.01901 D59 3.07123 0.00001 0.00253 0.00093 0.00346 3.07469 D60 -1.09840 -0.00001 0.00305 0.00047 0.00353 -1.09487 D61 -3.06276 0.00001 0.00283 0.00073 0.00356 -3.05920 D62 -1.00679 0.00003 0.00173 0.00154 0.00327 -1.00352 D63 1.10677 0.00001 0.00225 0.00108 0.00333 1.11010 D64 -1.02309 -0.00001 0.00352 0.00024 0.00376 -1.01932 D65 1.03288 0.00002 0.00242 0.00106 0.00348 1.03636 D66 -3.13674 -0.00001 0.00294 0.00060 0.00354 -3.13321 D67 -1.16596 -0.00001 0.00055 0.00282 0.00337 -1.16258 D68 0.94807 0.00001 0.00013 0.00320 0.00333 0.95139 D69 3.03014 0.00000 -0.00056 0.00323 0.00267 3.03281 D70 3.03496 -0.00001 0.00149 0.00274 0.00424 3.03920 D71 -1.13420 0.00001 0.00107 0.00313 0.00419 -1.13001 D72 0.94787 0.00001 0.00038 0.00315 0.00353 0.95140 D73 0.98747 -0.00001 0.00076 0.00216 0.00292 0.99039 D74 3.10149 0.00001 0.00033 0.00254 0.00288 3.10437 D75 -1.09962 0.00001 -0.00035 0.00257 0.00222 -1.09740 D76 -0.94564 0.00001 0.00090 0.00186 0.00276 -0.94288 D77 1.16815 0.00003 0.00055 0.00231 0.00287 1.17101 D78 -3.02780 0.00001 0.00163 0.00174 0.00336 -3.02444 D79 1.13675 -0.00002 0.00011 0.00153 0.00164 1.13839 D80 -3.03265 0.00000 -0.00024 0.00199 0.00175 -3.03090 D81 -0.94541 -0.00002 0.00083 0.00141 0.00225 -0.94317 D82 -3.09896 0.00001 0.00079 0.00239 0.00318 -3.09578 D83 -0.98518 0.00003 0.00044 0.00285 0.00329 -0.98189 D84 1.10206 0.00001 0.00151 0.00228 0.00379 1.10585 D85 1.06058 0.00000 -0.00057 0.00489 0.00433 1.06491 D86 -3.14131 0.00000 -0.00045 0.00475 0.00430 -3.13701 D87 -1.05970 -0.00001 -0.00024 0.00453 0.00428 -1.05542 D88 -1.06461 0.00004 -0.00072 0.00583 0.00511 -1.05950 D89 1.01669 0.00003 -0.00061 0.00569 0.00508 1.02176 D90 3.09829 0.00003 -0.00040 0.00546 0.00506 3.10335 D91 -3.09763 -0.00001 -0.00065 0.00445 0.00380 -3.09383 D92 -1.01633 -0.00001 -0.00053 0.00430 0.00377 -1.01256 D93 1.06527 -0.00002 -0.00032 0.00408 0.00376 1.06903 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.043293 0.001800 NO RMS Displacement 0.005056 0.001200 NO Predicted change in Energy=-1.430107D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000944 0.018542 0.013820 2 6 0 0.005945 -0.002199 1.534764 3 6 0 1.435308 0.029281 2.069367 4 6 0 2.223256 1.225297 1.516886 5 6 0 2.243614 1.239716 -0.024407 6 6 0 0.791897 1.209749 -0.542222 7 1 0 0.771776 1.163108 -1.632228 8 1 0 0.283528 2.139690 -0.262539 9 1 0 2.713856 0.298671 -0.343914 10 6 0 3.128024 2.375908 -0.645435 11 6 0 4.580793 2.236410 -0.147366 12 1 0 4.671776 2.423956 0.923667 13 1 0 4.972922 1.235289 -0.349528 14 1 0 5.225987 2.954930 -0.659809 15 6 0 3.152345 2.237127 -2.180992 16 1 0 3.467043 1.233543 -2.482024 17 1 0 2.177575 2.433398 -2.630037 18 1 0 3.859773 2.949987 -2.612838 19 6 0 2.615858 3.783088 -0.285560 20 1 0 2.622298 3.956626 0.792716 21 1 0 3.257104 4.542329 -0.741601 22 1 0 1.600227 3.953087 -0.649345 23 1 0 1.771679 2.153051 1.886616 24 1 0 3.237823 1.194405 1.917911 25 1 0 1.926394 -0.908308 1.786177 26 1 0 1.423750 0.063742 3.165013 27 1 0 -0.530998 0.885836 1.900941 28 8 0 -0.699957 -1.179286 1.947432 29 1 0 -0.737631 -1.196037 2.910297 30 1 0 0.438230 -0.921774 -0.340044 31 1 0 -1.031584 0.041572 -0.344237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521094 0.000000 3 C 2.506549 1.526391 0.000000 4 C 2.941791 2.534469 1.535106 0.000000 5 C 2.553879 2.996754 2.549981 1.541494 0.000000 6 C 1.534198 2.529904 2.937326 2.507779 1.541595 7 H 2.147950 3.460387 3.927804 3.468080 2.181116 8 H 2.157660 2.809812 3.349359 2.786577 2.169930 9 H 2.750698 3.309492 2.744300 2.135860 1.099444 10 C 3.971199 4.489548 3.967631 2.611158 1.568052 11 C 5.091163 5.363783 4.436147 3.057788 2.543801 12 H 5.332027 5.294304 4.185908 2.789972 2.863082 13 H 5.131575 5.454612 4.451991 3.323291 2.748607 14 H 6.031354 6.388240 5.511540 4.092191 3.498606 15 C 4.435160 5.359222 5.088059 3.944782 2.543910 16 H 4.440643 5.444341 5.127705 4.187882 2.745305 17 H 4.190373 5.290905 5.330585 4.319556 2.866800 18 H 5.512101 6.385139 6.027569 4.765224 3.498138 19 C 4.593388 4.945061 4.585897 3.153609 2.583700 20 H 4.794443 4.802941 4.296839 2.853737 2.862287 21 H 5.624757 6.033623 5.620328 4.143948 3.528283 22 H 4.298621 4.791280 4.776489 3.538582 2.857775 23 H 3.346490 2.808331 2.157996 1.096061 2.170002 24 H 3.935175 3.467521 2.151630 1.091385 2.182453 25 H 2.776268 2.138310 1.095644 2.170925 2.827163 26 H 3.457808 2.161534 1.096249 2.169041 3.496783 27 H 2.143919 1.100455 2.151375 2.801544 3.395684 28 O 2.380107 1.433222 2.456595 3.809535 4.290027 29 H 3.226496 1.967293 2.632533 4.070786 4.840785 30 H 1.095734 2.132463 2.775596 3.353270 2.833916 31 H 1.093092 2.146865 3.451260 3.931789 3.502109 6 7 8 9 10 6 C 0.000000 7 H 1.091188 0.000000 8 H 1.096108 1.751612 0.000000 9 H 2.136191 2.485695 3.049994 0.000000 10 C 2.613058 2.827817 2.879855 2.139477 0.000000 11 C 3.945336 4.226748 4.299896 2.697947 1.542099 12 H 4.321642 4.830356 4.554625 3.155480 2.201717 13 H 4.185541 4.393194 4.776601 2.445540 2.189113 14 H 4.766617 4.898594 5.024972 3.669646 2.176447 15 C 3.051685 2.668664 3.452544 2.706425 1.542007 16 H 3.304513 2.826939 3.985221 2.452099 2.189290 17 H 2.788617 2.141385 3.046099 3.173486 2.201205 18 H 4.089955 3.700034 4.355457 3.672957 2.176165 19 C 3.164614 3.475406 2.853252 3.486283 1.540124 20 H 3.560585 4.136246 3.143989 3.831572 2.196066 21 H 4.150071 4.288264 3.852834 4.296732 2.172393 22 H 2.861954 3.071868 2.274143 3.832521 2.195831 23 H 2.783711 3.789730 2.614123 3.049867 2.881080 24 H 3.469156 4.322713 3.791541 2.488520 2.824667 25 H 3.345848 4.160457 4.023250 2.571806 4.259428 26 H 3.931433 4.964594 4.166267 3.745949 4.771810 27 H 2.797145 3.775895 2.629876 3.989137 4.700297 28 O 3.759188 4.524022 4.106923 4.369067 5.832307 29 H 4.477405 5.336516 4.715584 4.973610 6.351796 30 H 2.170103 2.475424 3.066350 2.582242 4.266493 31 H 2.174608 2.483721 2.477558 3.754254 4.779350 11 12 13 14 15 11 C 0.000000 12 H 1.091130 0.000000 13 H 1.094019 1.767666 0.000000 14 H 1.093226 1.759682 1.765639 0.000000 15 C 2.485176 3.461573 2.769917 2.670062 0.000000 16 H 2.774312 3.803577 2.610596 3.062274 1.094000 17 H 3.460912 4.341652 3.801335 3.666962 1.091027 18 H 2.666010 3.666459 3.049895 2.383461 1.093213 19 C 2.504452 2.745227 3.471473 2.763817 2.504092 20 H 2.771028 2.562534 3.773039 3.145221 3.475711 21 H 2.724432 3.043340 3.746233 2.530420 2.719702 22 H 3.476023 3.774523 4.341818 3.760660 2.774803 23 H 3.469172 3.067772 4.011307 4.365723 4.296363 24 H 2.674830 2.134605 2.855437 3.700930 4.230317 25 H 4.546832 4.402844 4.293900 5.638685 5.209141 26 H 5.065498 4.598252 5.130413 6.119252 6.024235 27 H 5.670099 5.512689 5.956498 6.631853 5.661729 28 O 6.628837 6.548814 6.579343 7.681553 6.599696 29 H 7.029696 6.805346 7.010579 8.095735 7.269095 30 H 5.212685 5.542003 5.021598 6.168769 4.553478 31 H 6.029498 6.309648 6.122016 6.909735 5.069456 16 17 18 19 20 16 H 0.000000 17 H 1.767566 0.000000 18 H 1.765652 1.759815 0.000000 19 C 3.471189 2.740497 2.767237 0.000000 20 H 4.341969 3.772697 3.760646 1.092171 0.000000 21 H 3.744491 3.029714 2.529880 1.093442 1.760725 22 H 3.773545 2.562406 3.157065 1.092128 1.767536 23 H 4.775434 4.543511 5.023975 2.843942 2.274434 24 H 4.406076 4.831465 4.898629 3.455923 3.045455 25 H 5.017835 5.543739 6.162445 5.174617 5.013864 26 H 6.118211 6.306038 6.902766 5.211633 4.713688 27 H 5.942695 5.501006 6.626748 4.803911 4.538854 28 O 6.542608 6.502684 7.657551 6.372287 6.224816 29 H 7.256671 7.236471 8.296424 6.800815 6.505629 30 H 4.290359 4.418887 5.644739 5.184666 5.463707 31 H 5.121384 4.609166 6.126238 5.225535 5.474593 21 22 23 24 25 21 H 0.000000 22 H 1.760954 0.000000 23 H 3.850020 3.114582 0.000000 24 H 4.275742 4.108874 1.752016 0.000000 25 H 6.153852 5.447139 3.066912 2.481653 0.000000 26 H 6.219370 5.450457 2.473978 2.474777 1.760318 27 H 5.890898 4.522622 2.628376 3.781470 3.044816 28 O 7.458291 6.194784 4.149356 4.597977 2.645213 29 H 7.888163 6.682074 4.308242 4.743762 2.905764 30 H 6.161471 5.020974 4.023761 4.173044 2.595310 31 H 6.229571 4.724349 4.158525 4.967311 3.767038 26 27 28 29 30 26 H 0.000000 27 H 2.468756 0.000000 28 O 2.745496 2.072544 0.000000 29 H 2.514655 2.322863 0.963747 0.000000 30 H 3.771991 3.037906 2.567943 3.467360 0.000000 31 H 4.282989 2.450346 2.617675 3.494293 1.757387 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761315 1.259298 -0.184475 2 6 0 -2.476440 0.007063 0.299499 3 6 0 -1.762809 -1.247215 -0.197883 4 6 0 -0.279812 -1.253172 0.198645 5 6 0 0.457761 0.001382 -0.309574 6 6 0 -0.277521 1.254597 0.205524 7 1 0 0.187737 2.162006 -0.182853 8 1 0 -0.193523 1.306277 1.297186 9 1 0 0.360533 0.004254 -1.404707 10 6 0 2.000902 -0.002709 -0.031206 11 6 0 2.645940 -1.238783 -0.690080 12 1 0 2.319488 -2.172259 -0.228978 13 1 0 2.407194 -1.287254 -1.756630 14 1 0 3.734078 -1.191985 -0.595690 15 6 0 2.647928 1.246246 -0.663074 16 1 0 2.402535 1.323163 -1.726419 17 1 0 2.329100 2.169061 -0.176143 18 1 0 3.736370 1.191402 -0.577048 19 6 0 2.327074 -0.019020 1.473894 20 1 0 1.933194 -0.910130 1.967471 21 1 0 3.410474 -0.016676 1.621731 22 1 0 1.926177 0.857274 1.987834 23 1 0 -0.201436 -1.307826 1.290534 24 1 0 0.185266 -2.160701 -0.190217 25 1 0 -1.861102 -1.286094 -1.288416 26 1 0 -2.258787 -2.141090 0.198039 27 1 0 -2.476211 0.004345 1.399950 28 8 0 -3.829197 0.080949 -0.168169 29 1 0 -4.311010 -0.688492 0.155289 30 1 0 -1.863908 1.309176 -1.274255 31 1 0 -2.262839 2.141835 0.221051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2383905 0.5946465 0.5399650 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.8501273730 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.16D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402052/Gau-3047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000807 -0.000040 -0.000016 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB3LYP) = -468.489470362 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0047 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 -0.000051431 -0.000225581 0.000197204 2 6 -0.000342086 -0.000464372 -0.000003255 3 6 0.000062442 -0.000053806 0.000098649 4 6 0.000089617 0.000124288 -0.000071658 5 6 0.000258120 0.000433695 -0.000125821 6 6 0.000137962 0.000120591 -0.000019116 7 1 -0.000012264 -0.000030405 0.000067929 8 1 -0.000011875 -0.000106119 0.000001195 9 1 -0.000046723 -0.000069349 0.000008938 10 6 -0.000304922 -0.000323961 0.000198434 11 6 -0.000289368 -0.000028160 -0.000234345 12 1 0.000108147 0.000052577 -0.000009312 13 1 0.000058363 0.000061613 0.000043140 14 1 0.000068959 -0.000022910 0.000115038 15 6 0.000136265 -0.000027209 0.000353447 16 1 -0.000027554 0.000064988 -0.000082553 17 1 0.000014858 0.000057675 -0.000085928 18 1 -0.000080310 -0.000026311 -0.000107976 19 6 0.000147601 -0.000298742 -0.000101384 20 1 -0.000008978 0.000081249 -0.000041957 21 1 -0.000073890 0.000046825 0.000044367 22 1 0.000037228 0.000078238 0.000024232 23 1 0.000007707 -0.000074681 0.000022774 24 1 -0.000133106 -0.000051275 -0.000007695 25 1 0.000009873 0.000070033 -0.000003338 26 1 0.000011404 -0.000012219 -0.000006091 27 1 -0.000004139 0.000098394 -0.000051900 28 8 -0.000014596 0.000525820 0.000041963 29 1 0.000218845 -0.000105427 -0.000118941 30 1 -0.000019421 0.000088757 -0.000056722 31 1 0.000053276 0.000015786 -0.000089318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525820 RMS 0.000145522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466881 RMS 0.000066999 Search for a local minimum. Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.88D-05 DEPred=-1.43D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 8.4853D-01 2.0044D-01 Trust test= 1.32D+00 RLast= 6.68D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00195 0.00230 0.00233 0.00240 0.00403 Eigenvalues --- 0.00464 0.00478 0.00599 0.01807 0.01871 Eigenvalues --- 0.03356 0.03638 0.03832 0.04282 0.04406 Eigenvalues --- 0.04543 0.04722 0.04814 0.04827 0.04942 Eigenvalues --- 0.05246 0.05274 0.05288 0.05352 0.05425 Eigenvalues --- 0.05504 0.05506 0.05564 0.05760 0.06078 Eigenvalues --- 0.06287 0.07600 0.08151 0.08175 0.08220 Eigenvalues --- 0.08577 0.08837 0.09231 0.12177 0.13404 Eigenvalues --- 0.14357 0.14471 0.15605 0.15992 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.16121 0.16789 0.17325 0.18237 Eigenvalues --- 0.21553 0.26963 0.27066 0.27435 0.27551 Eigenvalues --- 0.27854 0.28016 0.28466 0.28674 0.29078 Eigenvalues --- 0.29346 0.31640 0.31878 0.31906 0.31913 Eigenvalues --- 0.31973 0.32055 0.32146 0.32148 0.32176 Eigenvalues --- 0.32183 0.32184 0.32186 0.32189 0.32248 Eigenvalues --- 0.32283 0.32316 0.32326 0.32339 0.35520 Eigenvalues --- 0.52511 0.59264 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.06555308D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49769 -0.50323 -0.00627 0.01180 Iteration 1 RMS(Cart)= 0.00724180 RMS(Int)= 0.00004916 Iteration 2 RMS(Cart)= 0.00005189 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87445 -0.00005 0.00008 0.00002 0.00010 2.87455 R2 2.89921 0.00007 -0.00039 0.00025 -0.00014 2.89907 R3 2.07064 -0.00006 0.00019 -0.00022 -0.00003 2.07061 R4 2.06564 -0.00002 0.00029 -0.00016 0.00013 2.06578 R5 2.88446 0.00011 -0.00061 -0.00008 -0.00069 2.88377 R6 2.07956 0.00006 0.00007 0.00001 0.00008 2.07964 R7 2.70840 -0.00047 0.00153 -0.00059 0.00093 2.70933 R8 2.90093 0.00002 0.00017 0.00011 0.00029 2.90122 R9 2.07047 -0.00005 0.00021 -0.00013 0.00008 2.07055 R10 2.07161 -0.00001 0.00035 -0.00006 0.00028 2.07189 R11 2.91300 -0.00005 -0.00022 0.00018 -0.00003 2.91297 R12 2.07126 -0.00006 0.00018 -0.00015 0.00002 2.07128 R13 2.06242 -0.00013 0.00045 -0.00052 -0.00007 2.06235 R14 2.91319 -0.00006 -0.00008 0.00002 -0.00005 2.91314 R15 2.07765 0.00004 0.00011 0.00001 0.00012 2.07777 R16 2.96319 -0.00037 0.00083 -0.00025 0.00058 2.96377 R17 2.06205 -0.00007 0.00035 -0.00025 0.00009 2.06214 R18 2.07134 -0.00008 0.00024 -0.00025 -0.00001 2.07134 R19 2.91414 -0.00008 0.00022 -0.00033 -0.00011 2.91404 R20 2.91397 -0.00008 0.00021 -0.00036 -0.00015 2.91382 R21 2.91041 -0.00013 0.00009 -0.00022 -0.00012 2.91029 R22 2.06194 0.00001 0.00016 -0.00017 -0.00001 2.06193 R23 2.06740 -0.00004 0.00023 -0.00017 0.00006 2.06746 R24 2.06590 -0.00003 0.00017 -0.00004 0.00012 2.06602 R25 2.06736 -0.00005 0.00024 -0.00018 0.00006 2.06742 R26 2.06174 0.00003 0.00014 -0.00007 0.00008 2.06182 R27 2.06587 -0.00003 0.00016 -0.00006 0.00010 2.06598 R28 2.06390 -0.00003 0.00016 -0.00012 0.00004 2.06395 R29 2.06631 -0.00003 0.00018 -0.00009 0.00009 2.06640 R30 2.06382 -0.00003 0.00022 -0.00017 0.00005 2.06387 R31 1.82122 -0.00013 -0.00005 0.00004 -0.00001 1.82120 A1 1.95119 -0.00004 0.00015 -0.00040 -0.00025 1.95094 A2 1.88589 0.00007 -0.00057 0.00052 -0.00005 1.88583 A3 1.90808 0.00007 -0.00071 0.00066 -0.00005 1.90803 A4 1.92145 -0.00004 0.00036 -0.00027 0.00009 1.92154 A5 1.93040 -0.00004 0.00056 -0.00030 0.00026 1.93066 A6 1.86425 -0.00002 0.00019 -0.00018 0.00002 1.86427 A7 1.93157 -0.00002 0.00010 -0.00012 -0.00002 1.93155 A8 1.89664 0.00001 -0.00001 0.00006 0.00005 1.89670 A9 1.87285 0.00005 -0.00045 0.00068 0.00023 1.87308 A10 1.90046 -0.00002 0.00052 -0.00033 0.00020 1.90066 A11 1.95769 -0.00003 0.00064 -0.00011 0.00053 1.95822 A12 1.90353 0.00001 -0.00085 -0.00017 -0.00103 1.90250 A13 1.95053 -0.00001 -0.00018 -0.00040 -0.00058 1.94995 A14 1.88762 0.00002 0.00031 0.00024 0.00055 1.88818 A15 1.91859 0.00001 0.00011 0.00026 0.00038 1.91896 A16 1.92158 0.00000 -0.00011 -0.00016 -0.00027 1.92131 A17 1.91837 -0.00002 -0.00036 0.00004 -0.00032 1.91805 A18 1.86497 0.00000 0.00025 0.00003 0.00028 1.86526 A19 1.95403 0.00003 -0.00012 0.00028 0.00016 1.95419 A20 1.90350 -0.00004 -0.00018 -0.00007 -0.00025 1.90325 A21 1.89955 -0.00005 0.00056 -0.00080 -0.00025 1.89930 A22 1.91219 0.00002 -0.00034 0.00039 0.00006 1.91225 A23 1.93412 0.00002 -0.00002 0.00016 0.00013 1.93426 A24 1.85773 0.00001 0.00011 0.00002 0.00013 1.85786 A25 1.89994 -0.00003 0.00019 -0.00014 0.00005 1.89999 A26 1.86316 -0.00001 0.00043 -0.00018 0.00024 1.86340 A27 1.99350 0.00005 -0.00049 0.00067 0.00019 1.99368 A28 1.86348 -0.00003 0.00025 -0.00072 -0.00047 1.86301 A29 1.99565 0.00000 0.00009 0.00008 0.00017 1.99582 A30 1.83782 0.00001 -0.00041 0.00018 -0.00023 1.83759 A31 1.95934 0.00008 -0.00044 0.00026 -0.00018 1.95916 A32 1.89583 -0.00005 0.00001 0.00004 0.00004 1.89588 A33 1.90408 -0.00006 0.00054 -0.00043 0.00010 1.90418 A34 1.93235 -0.00002 0.00001 -0.00016 -0.00015 1.93220 A35 1.91193 0.00003 -0.00019 0.00031 0.00012 1.91205 A36 1.85729 0.00002 0.00011 -0.00003 0.00008 1.85737 A37 1.91546 0.00002 -0.00044 0.00075 0.00031 1.91578 A38 1.91567 0.00001 -0.00025 0.00023 -0.00002 1.91565 A39 1.96268 0.00003 -0.00014 0.00049 0.00034 1.96303 A40 1.87405 0.00000 0.00023 -0.00076 -0.00053 1.87352 A41 1.89702 -0.00003 0.00041 -0.00030 0.00010 1.89712 A42 1.89670 -0.00003 0.00023 -0.00048 -0.00025 1.89645 A43 1.96063 0.00008 0.00003 0.00017 0.00020 1.96083 A44 1.93988 0.00009 -0.00054 0.00040 -0.00014 1.93974 A45 1.92318 0.00012 -0.00020 0.00041 0.00021 1.92339 A46 1.88471 -0.00008 0.00030 -0.00014 0.00016 1.88487 A47 1.87332 -0.00015 0.00032 -0.00069 -0.00037 1.87295 A48 1.87893 -0.00009 0.00014 -0.00022 -0.00008 1.87886 A49 1.94026 0.00011 -0.00041 0.00061 0.00020 1.94045 A50 1.96013 0.00004 -0.00010 -0.00016 -0.00025 1.95988 A51 1.92292 0.00013 -0.00025 0.00043 0.00018 1.92310 A52 1.88471 -0.00007 0.00036 -0.00019 0.00017 1.88488 A53 1.87899 -0.00010 0.00012 -0.00018 -0.00006 1.87894 A54 1.87367 -0.00013 0.00032 -0.00057 -0.00025 1.87343 A55 1.95402 0.00008 -0.00021 0.00030 0.00009 1.95411 A56 1.91978 0.00009 -0.00020 0.00035 0.00015 1.91994 A57 1.95373 0.00008 -0.00030 0.00034 0.00004 1.95377 A58 1.87337 -0.00010 0.00019 -0.00037 -0.00018 1.87319 A59 1.88558 -0.00008 0.00032 -0.00024 0.00008 1.88565 A60 1.87377 -0.00010 0.00025 -0.00045 -0.00021 1.87357 A61 1.89779 -0.00003 -0.00052 -0.00012 -0.00065 1.89714 D1 -0.95341 0.00001 -0.00024 -0.00098 -0.00122 -0.95464 D2 1.13258 -0.00003 0.00045 -0.00142 -0.00096 1.13161 D3 -3.09460 0.00002 -0.00081 -0.00121 -0.00202 -3.09662 D4 1.16360 -0.00002 -0.00009 -0.00122 -0.00131 1.16229 D5 -3.03360 -0.00005 0.00061 -0.00166 -0.00105 -3.03465 D6 -0.97759 0.00000 -0.00065 -0.00145 -0.00210 -0.97969 D7 -3.09685 0.00003 -0.00055 -0.00080 -0.00135 -3.09820 D8 -1.01086 0.00000 0.00015 -0.00123 -0.00108 -1.01195 D9 1.04515 0.00005 -0.00111 -0.00103 -0.00214 1.04301 D10 0.97902 0.00002 0.00005 0.00028 0.00032 0.97934 D11 3.12178 0.00001 -0.00023 0.00027 0.00004 3.12182 D12 -1.14364 -0.00002 0.00020 0.00002 0.00021 -1.14342 D13 -1.11728 -0.00001 0.00043 0.00007 0.00050 -1.11679 D14 1.02548 -0.00002 0.00016 0.00006 0.00022 1.02569 D15 3.04325 -0.00005 0.00058 -0.00019 0.00039 3.04364 D16 3.10970 0.00006 -0.00037 0.00063 0.00026 3.10996 D17 -1.03072 0.00005 -0.00064 0.00062 -0.00002 -1.03074 D18 0.98705 0.00002 -0.00022 0.00037 0.00015 0.98720 D19 0.95821 0.00002 -0.00005 0.00099 0.00095 0.95915 D20 -1.15970 0.00001 0.00000 0.00127 0.00127 -1.15843 D21 3.09326 0.00000 -0.00054 0.00096 0.00041 3.09367 D22 -1.12548 0.00003 -0.00042 0.00119 0.00077 -1.12471 D23 3.03980 0.00003 -0.00038 0.00148 0.00110 3.04089 D24 1.00957 0.00001 -0.00092 0.00116 0.00024 1.00981 D25 3.04919 0.00005 -0.00012 0.00170 0.00158 3.05078 D26 0.93129 0.00005 -0.00007 0.00198 0.00191 0.93320 D27 -1.09894 0.00003 -0.00062 0.00167 0.00105 -1.09789 D28 -3.10533 -0.00016 -0.01724 -0.01561 -0.03285 -3.13818 D29 1.05293 -0.00015 -0.01747 -0.01584 -0.03331 1.01962 D30 -1.05381 -0.00011 -0.01796 -0.01525 -0.03320 -1.08701 D31 -0.98500 0.00000 -0.00002 -0.00028 -0.00030 -0.98530 D32 1.13411 0.00001 -0.00064 0.00035 -0.00029 1.13382 D33 -3.12907 -0.00002 -0.00030 -0.00011 -0.00041 -3.12948 D34 1.11314 0.00001 0.00018 -0.00034 -0.00016 1.11298 D35 -3.05094 0.00003 -0.00044 0.00029 -0.00015 -3.05109 D36 -1.03094 -0.00001 -0.00010 -0.00017 -0.00027 -1.03120 D37 -3.12017 0.00000 0.00021 -0.00037 -0.00016 -3.12034 D38 -1.00107 0.00002 -0.00041 0.00026 -0.00016 -1.00122 D39 1.01893 -0.00002 -0.00007 -0.00020 -0.00027 1.01866 D40 0.96678 -0.00003 0.00032 -0.00049 -0.00016 0.96661 D41 -1.03879 0.00002 -0.00028 0.00052 0.00023 -1.03856 D42 -3.06245 -0.00001 0.00021 0.00004 0.00025 -3.06219 D43 -1.14731 -0.00001 0.00086 -0.00085 0.00000 -1.14731 D44 3.13031 0.00004 0.00025 0.00015 0.00040 3.13071 D45 1.10665 0.00001 0.00075 -0.00033 0.00042 1.10707 D46 3.09112 -0.00005 0.00094 -0.00121 -0.00027 3.09085 D47 1.08556 0.00000 0.00033 -0.00021 0.00013 1.08568 D48 -0.93810 -0.00004 0.00083 -0.00068 0.00015 -0.93795 D49 -0.96468 0.00001 -0.00024 0.00051 0.00027 -0.96441 D50 -3.08670 0.00004 0.00005 0.00040 0.00045 -3.08625 D51 1.15347 0.00001 0.00002 0.00035 0.00037 1.15384 D52 1.04068 -0.00003 0.00048 -0.00014 0.00034 1.04101 D53 -1.08134 0.00000 0.00077 -0.00025 0.00051 -1.08083 D54 -3.12435 -0.00003 0.00074 -0.00031 0.00043 -3.12392 D55 3.06573 -0.00003 0.00019 -0.00034 -0.00016 3.06558 D56 0.94372 -0.00001 0.00047 -0.00045 0.00002 0.94374 D57 -1.09929 -0.00004 0.00045 -0.00051 -0.00006 -1.09935 D58 1.01901 0.00001 0.00185 0.00818 0.01003 1.02904 D59 3.07469 0.00003 0.00171 0.00784 0.00955 3.08424 D60 -1.09487 0.00001 0.00173 0.00771 0.00945 -1.08542 D61 -3.05920 0.00002 0.00176 0.00865 0.01041 -3.04879 D62 -1.00352 0.00003 0.00162 0.00831 0.00993 -0.99359 D63 1.11010 0.00002 0.00165 0.00818 0.00983 1.11993 D64 -1.01932 -0.00001 0.00185 0.00793 0.00978 -1.00954 D65 1.03636 0.00001 0.00171 0.00759 0.00930 1.04566 D66 -3.13321 -0.00001 0.00173 0.00746 0.00920 -3.12401 D67 -1.16258 -0.00003 0.00137 -0.00157 -0.00020 -1.16278 D68 0.95139 -0.00001 0.00139 -0.00134 0.00005 0.95144 D69 3.03281 0.00002 0.00109 -0.00109 0.00000 3.03281 D70 3.03920 -0.00005 0.00179 -0.00182 -0.00003 3.03916 D71 -1.13001 -0.00003 0.00181 -0.00159 0.00021 -1.12980 D72 0.95140 -0.00001 0.00151 -0.00134 0.00017 0.95157 D73 0.99039 0.00000 0.00118 -0.00068 0.00050 0.99089 D74 3.10437 0.00003 0.00119 -0.00045 0.00074 3.10511 D75 -1.09740 0.00005 0.00089 -0.00020 0.00070 -1.09671 D76 -0.94288 0.00001 0.00161 0.00204 0.00364 -0.93924 D77 1.17101 0.00002 0.00170 0.00212 0.00383 1.17484 D78 -3.02444 -0.00003 0.00188 0.00159 0.00347 -3.02097 D79 1.13839 0.00004 0.00107 0.00263 0.00370 1.14209 D80 -3.03090 0.00005 0.00117 0.00271 0.00388 -3.02702 D81 -0.94317 0.00000 0.00134 0.00218 0.00352 -0.93964 D82 -3.09578 -0.00001 0.00179 0.00160 0.00340 -3.09238 D83 -0.98189 0.00000 0.00189 0.00169 0.00358 -0.97831 D84 1.10585 -0.00005 0.00207 0.00116 0.00323 1.10907 D85 1.06491 0.00002 0.00215 0.00038 0.00253 1.06744 D86 -3.13701 0.00001 0.00213 0.00034 0.00247 -3.13454 D87 -1.05542 0.00000 0.00211 0.00023 0.00234 -1.05308 D88 -1.05950 -0.00001 0.00252 -0.00068 0.00184 -1.05766 D89 1.02176 -0.00002 0.00250 -0.00072 0.00178 1.02355 D90 3.10335 -0.00003 0.00248 -0.00083 0.00165 3.10501 D91 -3.09383 0.00002 0.00190 0.00065 0.00256 -3.09127 D92 -1.01256 0.00002 0.00188 0.00062 0.00250 -1.01007 D93 1.06903 0.00001 0.00186 0.00050 0.00236 1.07139 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.034874 0.001800 NO RMS Displacement 0.007241 0.001200 NO Predicted change in Energy=-7.365738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003521 0.014508 0.011468 2 6 0 0.003081 -0.000777 1.532539 3 6 0 1.430154 0.034048 2.071986 4 6 0 2.217832 1.229994 1.518547 5 6 0 2.243630 1.239992 -0.022680 6 6 0 0.793874 1.205536 -0.545603 7 1 0 0.777931 1.155239 -1.635564 8 1 0 0.282601 2.135346 -0.270834 9 1 0 2.716553 0.298826 -0.338069 10 6 0 3.128486 2.375964 -0.644252 11 6 0 4.582894 2.232165 -0.152406 12 1 0 4.678816 2.416938 0.918674 13 1 0 4.971999 1.230693 -0.358807 14 1 0 5.227751 2.950609 -0.665520 15 6 0 3.147128 2.240722 -2.180126 16 1 0 3.455048 1.236086 -2.484754 17 1 0 2.171991 2.443926 -2.625374 18 1 0 3.857157 2.950603 -2.612748 19 6 0 2.620939 3.783544 -0.279709 20 1 0 2.633834 3.955813 0.798737 21 1 0 3.260894 4.542364 -0.738373 22 1 0 1.603596 3.955927 -0.637612 23 1 0 1.763046 2.157873 1.884045 24 1 0 3.230934 1.202078 1.923373 25 1 0 1.924120 -0.903353 1.793050 26 1 0 1.415070 0.072012 3.167622 27 1 0 -0.536299 0.887903 1.893668 28 8 0 -0.704253 -1.176849 1.947361 29 1 0 -0.719176 -1.204768 2.910581 30 1 0 0.444245 -0.926060 -0.337382 31 1 0 -1.027845 0.033829 -0.350354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521148 0.000000 3 C 2.506271 1.526025 0.000000 4 C 2.941406 2.533795 1.535258 0.000000 5 C 2.553638 2.996377 2.550229 1.541476 0.000000 6 C 1.534123 2.529668 2.937517 2.507782 1.541567 7 H 2.147952 3.460295 3.927899 3.468043 2.181021 8 H 2.157669 2.809503 3.349796 2.786874 2.169994 9 H 2.750192 3.309360 2.744684 2.136076 1.099508 10 C 3.971379 4.489484 3.968229 2.611558 1.568360 11 C 5.090728 5.366540 4.440654 3.064302 2.544286 12 H 5.334143 5.299498 4.190716 2.797343 2.863823 13 H 5.128546 5.457458 4.459302 3.333151 2.749011 14 H 6.030885 6.390564 5.515615 4.097594 3.499204 15 C 4.431860 5.356606 5.088994 3.945294 2.544079 16 H 4.431300 5.439168 5.129227 4.190127 2.743967 17 H 4.190140 5.288571 5.331325 4.318312 2.868555 18 H 5.509780 6.383412 6.028546 4.766076 3.498301 19 C 4.597967 4.945555 4.583356 3.149101 2.584199 20 H 4.803356 4.807695 4.295375 2.849785 2.864030 21 H 5.627986 6.034113 5.619131 4.141674 3.528839 22 H 4.303061 4.788185 4.770025 3.529450 2.857287 23 H 3.346115 2.807277 2.157955 1.096074 2.170039 24 H 3.934704 3.466792 2.151555 1.091347 2.182505 25 H 2.775825 2.138434 1.095687 2.170896 2.827170 26 H 3.457902 2.161598 1.096398 2.169054 3.496958 27 H 2.144038 1.100499 2.151233 2.800532 3.394755 28 O 2.380747 1.433716 2.457131 3.809902 4.290943 29 H 3.227038 1.967294 2.618688 4.061014 4.833124 30 H 1.095720 2.132458 2.774685 3.352410 2.833480 31 H 1.093162 2.146926 3.451012 3.931669 3.502106 6 7 8 9 10 6 C 0.000000 7 H 1.091238 0.000000 8 H 1.096104 1.751700 0.000000 9 H 2.135858 2.484993 3.049827 0.000000 10 C 2.613436 2.828069 2.880346 2.139611 0.000000 11 C 3.945282 4.223419 4.303012 2.693603 1.542042 12 H 4.324856 4.830416 4.562996 3.149012 2.201804 13 H 4.182374 4.384747 4.776671 2.440459 2.188987 14 H 4.766437 4.895429 5.027418 3.666782 2.176599 15 C 3.046487 2.662314 3.444127 2.711001 1.541930 16 H 3.292885 2.809735 3.971716 2.456031 2.189386 17 H 2.785366 2.140990 3.034613 3.182729 2.200988 18 H 4.086814 3.695923 4.350477 3.675196 2.176270 19 C 3.170961 3.484682 2.860850 3.486518 1.540058 20 H 3.571656 4.148905 3.160123 3.830499 2.196092 21 H 4.154247 4.294493 3.857791 4.296995 2.172483 22 H 2.868583 3.085691 2.279050 3.834421 2.195818 23 H 2.783780 3.789904 2.614522 3.050085 2.881713 24 H 3.469167 4.322667 3.791859 2.488889 2.825101 25 H 3.345769 4.160162 4.023418 2.571936 4.259678 26 H 3.931768 4.964869 4.166870 3.746354 4.772250 27 H 2.796479 3.775467 2.629026 3.988572 4.699575 28 O 3.759656 4.524694 4.106690 4.370666 5.833422 29 H 4.477062 5.336515 4.720309 4.961728 6.345311 30 H 2.170092 2.475567 3.066393 2.581421 4.266460 31 H 2.174782 2.483979 2.477895 3.753783 4.779859 11 12 13 14 15 11 C 0.000000 12 H 1.091125 0.000000 13 H 1.094052 1.767793 0.000000 14 H 1.093292 1.759490 1.765670 0.000000 15 C 2.484581 3.461167 2.769027 2.669637 0.000000 16 H 2.775618 3.804647 2.611669 3.064584 1.094032 17 H 3.460183 4.341103 3.801224 3.665436 1.091068 18 H 2.663857 3.664815 3.046508 2.381224 1.093268 19 C 2.504446 2.745650 3.471424 2.763711 2.503749 20 H 2.770283 2.562123 3.772691 3.143706 3.475432 21 H 2.725447 3.045283 3.746881 2.531308 2.718299 22 H 3.476060 3.774585 4.341747 3.761109 2.775566 23 H 3.479108 3.082332 4.023360 4.374116 4.294185 24 H 2.682859 2.140483 2.870622 3.707695 4.233734 25 H 4.548116 4.401956 4.298164 5.640175 5.212205 26 H 5.071879 4.605267 5.141011 6.125017 6.025092 27 H 5.674469 5.521412 5.960914 6.635395 5.656284 28 O 6.632067 6.553696 6.582895 7.684512 6.599172 29 H 7.021847 6.798732 7.000703 8.088361 7.261886 30 H 5.209321 5.539396 5.015237 6.165887 4.552998 31 H 6.029283 6.313131 6.118062 6.909371 5.064468 16 17 18 19 20 16 H 0.000000 17 H 1.767735 0.000000 18 H 1.765685 1.759734 0.000000 19 C 3.470952 2.738299 2.768591 0.000000 20 H 4.341960 3.771424 3.761010 1.092194 0.000000 21 H 3.744198 3.024885 2.530319 1.093491 1.760668 22 H 3.773240 2.561332 3.160755 1.092153 1.767622 23 H 4.774826 4.536951 5.023432 2.839122 2.273489 24 H 4.413951 4.832664 4.901621 3.448134 3.033874 25 H 5.022006 5.548711 6.164469 5.171934 5.010374 26 H 6.120942 6.305372 6.903822 5.207080 4.709662 27 H 5.934868 5.493431 6.623064 4.803796 4.545403 28 O 6.539547 6.503284 7.657474 6.373558 6.229477 29 H 7.245105 7.233160 8.289577 6.798351 6.506470 30 H 4.283809 4.424571 5.643915 5.188613 5.469712 31 H 5.108563 4.606868 6.122846 5.232493 5.487281 21 22 23 24 25 21 H 0.000000 22 H 1.760879 0.000000 23 H 3.847911 3.101157 0.000000 24 H 4.271217 4.097628 1.752081 0.000000 25 H 6.152309 5.442744 3.066812 2.481449 0.000000 26 H 6.216744 5.440601 2.473757 2.474383 1.760659 27 H 5.890789 4.516559 2.626767 3.780428 3.045059 28 O 7.459554 6.193032 4.148728 4.598431 2.647065 29 H 7.885768 6.679649 4.303784 4.729784 2.885609 30 H 6.164250 5.026732 4.023011 4.172005 2.594087 31 H 6.234639 4.731792 4.158506 4.967075 3.766509 26 27 28 29 30 26 H 0.000000 27 H 2.469104 0.000000 28 O 2.745945 2.072267 0.000000 29 H 2.500248 2.333843 0.963740 0.000000 30 H 3.771432 3.038011 2.569434 3.461284 0.000000 31 H 4.283158 2.450855 2.617240 3.501870 1.757443 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761181 1.259490 -0.184822 2 6 0 -2.476257 0.007517 0.300068 3 6 0 -1.763680 -1.246746 -0.197737 4 6 0 -0.280558 -1.252954 0.198907 5 6 0 0.457493 0.001295 -0.309313 6 6 0 -0.277510 1.254818 0.205351 7 1 0 0.187992 2.161943 -0.183534 8 1 0 -0.193533 1.306989 1.296988 9 1 0 0.360334 0.004469 -1.404516 10 6 0 2.000980 -0.003195 -0.031141 11 6 0 2.648213 -1.231533 -0.702087 12 1 0 2.323693 -2.170176 -0.250212 13 1 0 2.409528 -1.269785 -1.769100 14 1 0 3.736348 -1.183922 -0.607305 15 6 0 2.646057 1.252528 -0.651289 16 1 0 2.397472 1.341254 -1.713004 17 1 0 2.328750 2.169836 -0.152999 18 1 0 3.734821 1.196995 -0.569182 19 6 0 2.327894 -0.033049 1.473523 20 1 0 1.937749 -0.930493 1.958567 21 1 0 3.411370 -0.027996 1.621090 22 1 0 1.923991 0.836673 1.996249 23 1 0 -0.202519 -1.307510 1.290837 24 1 0 0.184084 -2.160717 -0.189826 25 1 0 -1.861635 -1.285573 -1.288346 26 1 0 -2.259586 -2.140786 0.198316 27 1 0 -2.475197 0.005044 1.400564 28 8 0 -3.830275 0.082025 -0.165364 29 1 0 -4.303539 -0.702251 0.134181 30 1 0 -1.863722 1.308477 -1.274632 31 1 0 -2.262910 2.142315 0.220014 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2386121 0.5945222 0.5398620 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.8245648490 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.14D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402052/Gau-3047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002357 -0.000037 -0.000086 Ang= -0.27 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB3LYP) = -468.489479849 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0047 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 -0.000134917 -0.000271397 0.000279493 2 6 -0.000654751 -0.000684863 0.000067989 3 6 0.000197261 -0.000016840 0.000084587 4 6 0.000100089 0.000133046 -0.000035524 5 6 0.000334497 0.000431189 -0.000196725 6 6 0.000117530 0.000182971 -0.000080659 7 1 -0.000027572 -0.000047289 0.000136847 8 1 -0.000019987 -0.000069191 -0.000009951 9 1 -0.000048096 -0.000033547 0.000027784 10 6 -0.000316314 -0.000342560 0.000124486 11 6 -0.000271528 -0.000077170 -0.000130753 12 1 0.000088641 -0.000004589 0.000046823 13 1 0.000053055 0.000084101 0.000050766 14 1 0.000022058 -0.000036532 0.000131659 15 6 0.000103167 0.000002564 0.000245896 16 1 -0.000038773 0.000080150 -0.000091021 17 1 0.000034900 0.000036499 -0.000084996 18 1 -0.000089826 -0.000054784 -0.000064046 19 6 0.000115029 -0.000252671 -0.000058887 20 1 -0.000006987 0.000075062 -0.000067848 21 1 -0.000077792 0.000009240 0.000041832 22 1 0.000013296 0.000047869 0.000039034 23 1 0.000025356 -0.000110610 0.000001848 24 1 -0.000046098 0.000000868 -0.000012000 25 1 -0.000001677 0.000068339 0.000007806 26 1 -0.000001620 -0.000012169 -0.000063225 27 1 0.000057172 0.000120353 -0.000043127 28 8 0.000312028 0.000660904 -0.000124215 29 1 0.000085010 -0.000046922 -0.000065533 30 1 -0.000020631 0.000093382 -0.000065724 31 1 0.000097479 0.000034600 -0.000092615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684863 RMS 0.000173368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000753334 RMS 0.000088112 Search for a local minimum. Step number 6 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.49D-06 DEPred=-7.37D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 8.4853D-01 1.9782D-01 Trust test= 1.29D+00 RLast= 6.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00231 0.00235 0.00269 0.00337 Eigenvalues --- 0.00468 0.00481 0.00592 0.01806 0.01853 Eigenvalues --- 0.03370 0.03647 0.03835 0.04346 0.04443 Eigenvalues --- 0.04565 0.04723 0.04816 0.04868 0.04962 Eigenvalues --- 0.05244 0.05274 0.05278 0.05337 0.05426 Eigenvalues --- 0.05504 0.05505 0.05528 0.05769 0.06083 Eigenvalues --- 0.06326 0.07653 0.08151 0.08213 0.08229 Eigenvalues --- 0.08498 0.08850 0.09146 0.12181 0.13373 Eigenvalues --- 0.14358 0.14711 0.15742 0.15865 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16017 Eigenvalues --- 0.16027 0.16130 0.16261 0.17217 0.18419 Eigenvalues --- 0.21811 0.26951 0.27124 0.27518 0.27703 Eigenvalues --- 0.27892 0.27986 0.28343 0.28760 0.29172 Eigenvalues --- 0.29416 0.31695 0.31882 0.31909 0.31932 Eigenvalues --- 0.31973 0.32052 0.32146 0.32151 0.32183 Eigenvalues --- 0.32184 0.32186 0.32189 0.32206 0.32272 Eigenvalues --- 0.32308 0.32320 0.32328 0.32529 0.35834 Eigenvalues --- 0.58236 0.59188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.49694929D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16308 0.45663 -1.16088 0.49704 0.04412 Iteration 1 RMS(Cart)= 0.00376149 RMS(Int)= 0.00003486 Iteration 2 RMS(Cart)= 0.00003579 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87455 -0.00009 -0.00039 0.00018 -0.00020 2.87435 R2 2.89907 0.00009 -0.00033 0.00077 0.00044 2.89951 R3 2.07061 -0.00007 0.00005 -0.00018 -0.00013 2.07048 R4 2.06578 -0.00006 0.00026 -0.00027 -0.00001 2.06577 R5 2.88377 0.00020 -0.00008 0.00022 0.00013 2.88390 R6 2.07964 0.00005 0.00034 -0.00013 0.00020 2.07985 R7 2.70933 -0.00075 0.00025 -0.00106 -0.00080 2.70853 R8 2.90122 -0.00002 0.00008 0.00008 0.00017 2.90138 R9 2.07055 -0.00006 0.00005 -0.00009 -0.00004 2.07051 R10 2.07189 -0.00006 0.00030 -0.00023 0.00007 2.07196 R11 2.91297 -0.00010 -0.00041 0.00018 -0.00023 2.91274 R12 2.07128 -0.00010 -0.00001 -0.00016 -0.00018 2.07110 R13 2.06235 -0.00005 0.00023 -0.00025 -0.00002 2.06232 R14 2.91314 -0.00002 -0.00027 0.00027 0.00000 2.91314 R15 2.07777 0.00000 0.00021 -0.00007 0.00013 2.07790 R16 2.96377 -0.00059 -0.00105 -0.00035 -0.00139 2.96238 R17 2.06214 -0.00013 0.00017 -0.00038 -0.00021 2.06193 R18 2.07134 -0.00005 0.00002 -0.00006 -0.00004 2.07130 R19 2.91404 -0.00007 0.00008 -0.00038 -0.00030 2.91373 R20 2.91382 -0.00001 0.00010 -0.00026 -0.00016 2.91367 R21 2.91029 -0.00013 -0.00045 0.00009 -0.00036 2.90992 R22 2.06193 0.00005 0.00031 -0.00011 0.00020 2.06213 R23 2.06746 -0.00007 0.00011 -0.00017 -0.00006 2.06740 R24 2.06602 -0.00007 0.00001 -0.00002 -0.00001 2.06602 R25 2.06742 -0.00006 0.00012 -0.00015 -0.00003 2.06739 R26 2.06182 0.00001 0.00030 -0.00017 0.00012 2.06194 R27 2.06598 -0.00007 0.00003 -0.00005 -0.00002 2.06595 R28 2.06395 -0.00006 0.00007 -0.00010 -0.00003 2.06392 R29 2.06640 -0.00006 0.00006 -0.00006 0.00000 2.06640 R30 2.06387 -0.00002 0.00018 -0.00010 0.00007 2.06394 R31 1.82120 -0.00007 -0.00038 0.00029 -0.00009 1.82111 A1 1.95094 -0.00006 -0.00069 0.00033 -0.00036 1.95058 A2 1.88583 0.00008 0.00039 0.00014 0.00054 1.88637 A3 1.90803 0.00009 0.00018 0.00057 0.00075 1.90877 A4 1.92154 -0.00004 0.00009 -0.00033 -0.00024 1.92131 A5 1.93066 -0.00005 -0.00001 -0.00053 -0.00054 1.93013 A6 1.86427 -0.00002 0.00008 -0.00019 -0.00011 1.86416 A7 1.93155 -0.00002 -0.00056 0.00005 -0.00051 1.93104 A8 1.89670 0.00001 -0.00005 -0.00032 -0.00037 1.89633 A9 1.87308 0.00002 -0.00022 0.00116 0.00094 1.87403 A10 1.90066 -0.00003 0.00029 -0.00082 -0.00053 1.90013 A11 1.95822 -0.00001 0.00047 -0.00002 0.00044 1.95867 A12 1.90250 0.00004 0.00005 -0.00004 0.00002 1.90252 A13 1.94995 0.00002 -0.00016 -0.00027 -0.00043 1.94952 A14 1.88818 0.00000 0.00047 0.00007 0.00054 1.88872 A15 1.91896 0.00000 0.00020 -0.00012 0.00009 1.91905 A16 1.92131 0.00000 -0.00046 0.00030 -0.00016 1.92115 A17 1.91805 -0.00003 -0.00026 0.00003 -0.00023 1.91783 A18 1.86526 0.00000 0.00023 0.00000 0.00023 1.86549 A19 1.95419 -0.00002 -0.00041 0.00036 -0.00005 1.95413 A20 1.90325 -0.00002 -0.00049 0.00009 -0.00040 1.90285 A21 1.89930 0.00000 0.00020 -0.00016 0.00004 1.89934 A22 1.91225 0.00002 0.00015 0.00012 0.00026 1.91252 A23 1.93426 0.00002 0.00028 -0.00021 0.00006 1.93432 A24 1.85786 0.00000 0.00030 -0.00022 0.00009 1.85794 A25 1.89999 0.00002 0.00039 -0.00028 0.00012 1.90010 A26 1.86340 0.00000 0.00011 -0.00030 -0.00019 1.86321 A27 1.99368 -0.00011 -0.00012 -0.00067 -0.00078 1.99290 A28 1.86301 -0.00003 -0.00040 0.00009 -0.00030 1.86270 A29 1.99582 0.00007 0.00014 0.00053 0.00067 1.99649 A30 1.83759 0.00004 -0.00018 0.00065 0.00047 1.83807 A31 1.95916 0.00005 -0.00007 0.00017 0.00010 1.95926 A32 1.89588 -0.00004 -0.00062 0.00021 -0.00041 1.89546 A33 1.90418 -0.00005 0.00006 -0.00022 -0.00015 1.90403 A34 1.93220 0.00000 0.00021 -0.00034 -0.00013 1.93207 A35 1.91205 0.00003 0.00010 0.00036 0.00046 1.91251 A36 1.85737 0.00002 0.00034 -0.00021 0.00013 1.85750 A37 1.91578 -0.00011 -0.00037 -0.00040 -0.00076 1.91501 A38 1.91565 0.00009 -0.00001 0.00111 0.00111 1.91675 A39 1.96303 0.00001 -0.00007 0.00006 -0.00001 1.96302 A40 1.87352 0.00006 0.00068 -0.00046 0.00021 1.87374 A41 1.89712 0.00003 0.00007 -0.00025 -0.00017 1.89695 A42 1.89645 -0.00008 -0.00026 -0.00010 -0.00037 1.89608 A43 1.96083 0.00007 0.00051 -0.00025 0.00026 1.96109 A44 1.93974 0.00010 0.00023 0.00022 0.00046 1.94020 A45 1.92339 0.00010 0.00043 0.00023 0.00067 1.92406 A46 1.88487 -0.00009 -0.00009 -0.00029 -0.00038 1.88449 A47 1.87295 -0.00011 -0.00094 0.00005 -0.00090 1.87205 A48 1.87886 -0.00008 -0.00022 0.00002 -0.00019 1.87866 A49 1.94045 0.00013 0.00041 0.00051 0.00092 1.94138 A50 1.95988 0.00007 0.00025 -0.00017 0.00007 1.95995 A51 1.92310 0.00009 0.00051 -0.00010 0.00041 1.92351 A52 1.88488 -0.00009 -0.00002 -0.00020 -0.00022 1.88465 A53 1.87894 -0.00009 -0.00028 -0.00008 -0.00036 1.87857 A54 1.87343 -0.00011 -0.00095 0.00004 -0.00091 1.87251 A55 1.95411 0.00009 0.00037 0.00012 0.00049 1.95460 A56 1.91994 0.00007 0.00023 0.00021 0.00044 1.92037 A57 1.95377 0.00005 0.00014 0.00011 0.00025 1.95402 A58 1.87319 -0.00008 -0.00042 -0.00008 -0.00050 1.87269 A59 1.88565 -0.00007 -0.00002 -0.00028 -0.00030 1.88535 A60 1.87357 -0.00006 -0.00036 -0.00011 -0.00047 1.87310 A61 1.89714 0.00000 -0.00090 0.00087 -0.00003 1.89711 D1 -0.95464 0.00001 -0.00193 0.00056 -0.00138 -0.95602 D2 1.13161 -0.00004 -0.00194 -0.00062 -0.00256 1.12905 D3 -3.09662 0.00003 -0.00202 -0.00020 -0.00222 -3.09884 D4 1.16229 -0.00002 -0.00199 0.00045 -0.00154 1.16075 D5 -3.03465 -0.00007 -0.00200 -0.00073 -0.00273 -3.03737 D6 -0.97969 0.00000 -0.00208 -0.00031 -0.00239 -0.98208 D7 -3.09820 0.00005 -0.00159 0.00061 -0.00098 -3.09917 D8 -1.01195 0.00000 -0.00159 -0.00057 -0.00216 -1.01411 D9 1.04301 0.00007 -0.00167 -0.00015 -0.00182 1.04119 D10 0.97934 0.00002 0.00102 -0.00079 0.00022 0.97956 D11 3.12182 0.00002 0.00079 -0.00096 -0.00017 3.12165 D12 -1.14342 -0.00002 0.00089 -0.00121 -0.00032 -1.14374 D13 -1.11679 -0.00002 0.00091 -0.00097 -0.00006 -1.11684 D14 1.02569 -0.00002 0.00069 -0.00113 -0.00045 1.02525 D15 3.04364 -0.00005 0.00079 -0.00139 -0.00060 3.04304 D16 3.10996 0.00006 0.00076 -0.00021 0.00055 3.11051 D17 -1.03074 0.00006 0.00054 -0.00038 0.00016 -1.03058 D18 0.98720 0.00002 0.00064 -0.00063 0.00001 0.98720 D19 0.95915 0.00003 0.00178 -0.00003 0.00174 0.96090 D20 -1.15843 0.00002 0.00213 -0.00028 0.00185 -1.15658 D21 3.09367 0.00001 0.00148 -0.00026 0.00122 3.09489 D22 -1.12471 0.00005 0.00199 0.00085 0.00283 -1.12188 D23 3.04089 0.00004 0.00234 0.00060 0.00294 3.04383 D24 1.00981 0.00003 0.00169 0.00062 0.00231 1.01212 D25 3.05078 0.00003 0.00143 0.00146 0.00289 3.05366 D26 0.93320 0.00002 0.00179 0.00121 0.00299 0.93619 D27 -1.09789 0.00001 0.00113 0.00123 0.00236 -1.09553 D28 -3.13818 -0.00008 -0.01589 -0.00857 -0.02446 3.12054 D29 1.01962 -0.00006 -0.01534 -0.00940 -0.02474 0.99489 D30 -1.08701 -0.00003 -0.01604 -0.00833 -0.02437 -1.11138 D31 -0.98530 0.00001 -0.00021 -0.00065 -0.00086 -0.98616 D32 1.13382 0.00001 -0.00063 -0.00021 -0.00084 1.13298 D33 -3.12948 0.00000 -0.00043 -0.00051 -0.00093 -3.13041 D34 1.11298 0.00002 -0.00003 -0.00054 -0.00057 1.11241 D35 -3.05109 0.00003 -0.00045 -0.00009 -0.00055 -3.05164 D36 -1.03120 0.00001 -0.00025 -0.00039 -0.00064 -1.03185 D37 -3.12034 0.00001 -0.00018 -0.00034 -0.00052 -3.12086 D38 -1.00122 0.00002 -0.00060 0.00010 -0.00049 -1.00172 D39 1.01866 0.00000 -0.00039 -0.00019 -0.00059 1.01808 D40 0.96661 -0.00002 -0.00069 0.00037 -0.00033 0.96628 D41 -1.03856 0.00001 -0.00048 0.00055 0.00007 -1.03849 D42 -3.06219 0.00002 -0.00026 0.00031 0.00005 -3.06214 D43 -1.14731 0.00000 0.00010 -0.00007 0.00003 -1.14728 D44 3.13071 0.00003 0.00031 0.00011 0.00043 3.13114 D45 1.10707 0.00004 0.00053 -0.00012 0.00041 1.10748 D46 3.09085 -0.00002 -0.00053 0.00025 -0.00027 3.09058 D47 1.08568 0.00001 -0.00031 0.00044 0.00012 1.08580 D48 -0.93795 0.00002 -0.00010 0.00020 0.00010 -0.93785 D49 -0.96441 -0.00002 0.00003 0.00062 0.00065 -0.96377 D50 -3.08625 0.00001 0.00073 0.00047 0.00120 -3.08505 D51 1.15384 -0.00003 0.00013 0.00071 0.00084 1.15468 D52 1.04101 -0.00002 0.00014 0.00018 0.00032 1.04133 D53 -1.08083 0.00000 0.00084 0.00003 0.00088 -1.07995 D54 -3.12392 -0.00003 0.00024 0.00027 0.00051 -3.12341 D55 3.06558 0.00005 -0.00026 0.00134 0.00108 3.06665 D56 0.94374 0.00007 0.00044 0.00119 0.00163 0.94537 D57 -1.09935 0.00004 -0.00016 0.00143 0.00127 -1.09809 D58 1.02904 -0.00006 0.00112 -0.00111 0.00002 1.02906 D59 3.08424 0.00001 0.00172 -0.00124 0.00048 3.08472 D60 -1.08542 -0.00003 0.00133 -0.00055 0.00078 -1.08465 D61 -3.04879 -0.00005 0.00170 -0.00162 0.00008 -3.04871 D62 -0.99359 0.00001 0.00230 -0.00176 0.00054 -0.99305 D63 1.11993 -0.00002 0.00191 -0.00107 0.00084 1.12077 D64 -1.00954 -0.00003 0.00117 -0.00080 0.00037 -1.00918 D65 1.04566 0.00004 0.00177 -0.00094 0.00083 1.04649 D66 -3.12401 0.00001 0.00138 -0.00025 0.00113 -3.12288 D67 -1.16278 0.00005 0.00114 0.00503 0.00617 -1.15661 D68 0.95144 0.00004 0.00154 0.00465 0.00619 0.95763 D69 3.03281 0.00008 0.00170 0.00497 0.00667 3.03948 D70 3.03916 -0.00004 0.00096 0.00419 0.00514 3.04431 D71 -1.12980 -0.00004 0.00136 0.00380 0.00516 -1.12463 D72 0.95157 -0.00001 0.00152 0.00413 0.00565 0.95722 D73 0.99089 0.00001 0.00086 0.00469 0.00555 0.99644 D74 3.10511 0.00001 0.00127 0.00431 0.00557 3.11069 D75 -1.09671 0.00004 0.00143 0.00463 0.00606 -1.09065 D76 -0.93924 0.00003 0.00198 0.00337 0.00535 -0.93388 D77 1.17484 0.00005 0.00242 0.00336 0.00577 1.18061 D78 -3.02097 0.00001 0.00173 0.00322 0.00495 -3.01602 D79 1.14209 -0.00002 0.00194 0.00325 0.00518 1.14727 D80 -3.02702 0.00000 0.00237 0.00323 0.00560 -3.02142 D81 -0.93964 -0.00004 0.00168 0.00309 0.00478 -0.93487 D82 -3.09238 0.00001 0.00225 0.00265 0.00490 -3.08748 D83 -0.97831 0.00003 0.00269 0.00264 0.00532 -0.97299 D84 1.10907 -0.00001 0.00200 0.00250 0.00449 1.11357 D85 1.06744 -0.00005 0.00353 0.00087 0.00441 1.07185 D86 -3.13454 -0.00005 0.00340 0.00099 0.00439 -3.13014 D87 -1.05308 -0.00005 0.00319 0.00107 0.00426 -1.04882 D88 -1.05766 0.00006 0.00399 0.00151 0.00550 -1.05216 D89 1.02355 0.00006 0.00386 0.00163 0.00549 1.02903 D90 3.10501 0.00006 0.00365 0.00170 0.00535 3.11036 D91 -3.09127 0.00002 0.00329 0.00225 0.00554 -3.08573 D92 -1.01007 0.00002 0.00316 0.00237 0.00553 -1.00454 D93 1.07139 0.00001 0.00295 0.00244 0.00539 1.07679 Item Value Threshold Converged? Maximum Force 0.000753 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.029884 0.001800 NO RMS Displacement 0.003755 0.001200 NO Predicted change in Energy=-4.497228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002840 0.013885 0.011410 2 6 0 0.001868 0.001125 1.532396 3 6 0 1.429143 0.035117 2.071562 4 6 0 2.216934 1.230822 1.517522 5 6 0 2.243019 1.239796 -0.023584 6 6 0 0.793436 1.204455 -0.546929 7 1 0 0.778000 1.152206 -1.636696 8 1 0 0.281583 2.134438 -0.273913 9 1 0 2.716030 0.298293 -0.338075 10 6 0 3.127872 2.375208 -0.644321 11 6 0 4.581498 2.230489 -0.150938 12 1 0 4.675658 2.408995 0.921470 13 1 0 4.972758 1.230954 -0.362432 14 1 0 5.226706 2.952941 -0.657938 15 6 0 3.147993 2.241686 -2.180244 16 1 0 3.450772 1.236025 -2.486585 17 1 0 2.174699 2.451139 -2.626786 18 1 0 3.862096 2.948324 -2.611438 19 6 0 2.620769 3.782616 -0.279307 20 1 0 2.637573 3.956521 0.798807 21 1 0 3.258088 4.541775 -0.741067 22 1 0 1.601925 3.954179 -0.633429 23 1 0 1.761783 2.158596 1.882551 24 1 0 3.229925 1.203274 1.922615 25 1 0 1.923006 -0.902351 1.792742 26 1 0 1.414402 0.073680 3.167217 27 1 0 -0.535609 0.891901 1.891526 28 8 0 -0.707616 -1.172108 1.950103 29 1 0 -0.703362 -1.209218 2.913069 30 1 0 0.443882 -0.926892 -0.336258 31 1 0 -1.028120 0.032862 -0.351571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521040 0.000000 3 C 2.505797 1.526096 0.000000 4 C 2.941347 2.533554 1.535346 0.000000 5 C 2.553916 2.996354 2.550154 1.541353 0.000000 6 C 1.534354 2.529461 2.937341 2.507789 1.541568 7 H 2.147766 3.459842 3.927219 3.467824 2.180845 8 H 2.157742 2.809273 3.350417 2.787713 2.170318 9 H 2.750351 3.309630 2.744393 2.135872 1.099578 10 C 3.971355 4.488459 3.967081 2.610171 1.567622 11 C 5.089577 5.364390 4.438074 3.061740 2.542867 12 H 5.329164 5.292956 4.183045 2.790823 2.859700 13 H 5.130409 5.460091 4.462237 3.335984 2.750703 14 H 6.031157 6.388248 5.512291 4.093537 3.498522 15 C 4.433783 5.357416 5.089326 3.944894 2.544394 16 H 4.429655 5.438026 5.128925 4.189900 2.743184 17 H 4.197292 5.293633 5.335493 4.320445 2.872051 18 H 5.512179 6.384254 6.027979 4.764943 3.498209 19 C 4.597979 4.943742 4.581519 3.146956 2.583413 20 H 4.806890 4.809391 4.296233 2.850074 2.865762 21 H 5.627136 6.032338 5.618353 4.140971 3.528202 22 H 4.301024 4.783055 4.765069 3.524415 2.854958 23 H 3.345868 2.806170 2.157670 1.095981 2.170054 24 H 3.934645 3.466668 2.151649 1.091334 2.182432 25 H 2.774828 2.138883 1.095667 2.170844 2.826702 26 H 3.457630 2.161749 1.096433 2.168992 3.496805 27 H 2.143753 1.100607 2.150986 2.798435 3.392558 28 O 2.381147 1.433291 2.457210 3.809750 4.291733 29 H 3.227124 1.966860 2.608463 4.053329 4.827294 30 H 1.095651 2.132711 2.773769 3.352006 2.833584 31 H 1.093157 2.147373 3.451046 3.931793 3.502088 6 7 8 9 10 6 C 0.000000 7 H 1.091127 0.000000 8 H 1.096084 1.751681 0.000000 9 H 2.135677 2.484260 3.049931 0.000000 10 C 2.613377 2.828859 2.880370 2.139387 0.000000 11 C 3.944486 4.223360 4.302745 2.692279 1.541881 12 H 4.321893 4.828610 4.562041 3.143510 2.201928 13 H 4.183476 4.384740 4.778204 2.441980 2.189151 14 H 4.766908 4.898122 5.027093 3.667828 2.176939 15 C 3.047541 2.664447 3.444111 2.712370 1.541847 16 H 3.290091 2.805895 3.968226 2.456681 2.189964 17 H 2.790683 2.149017 3.036477 3.188414 2.201016 18 H 4.089004 3.699704 4.352758 3.674821 2.176487 19 C 3.171386 3.486741 2.861522 3.486121 1.539866 20 H 3.575712 4.153777 3.165659 3.831617 2.196261 21 H 4.153301 4.294435 3.856564 4.296902 2.172631 22 H 2.867424 3.088114 2.276842 3.833271 2.195855 23 H 2.783964 3.790218 2.615705 3.050000 2.880661 24 H 3.469169 4.322412 3.792693 2.488734 2.823651 25 H 3.344939 4.158520 4.023359 2.571150 4.258330 26 H 3.931811 4.964454 4.167899 3.745899 4.770832 27 H 2.794658 3.773815 2.626943 3.987060 4.695936 28 O 3.759838 4.524889 4.105851 4.372550 5.833135 29 H 4.476361 5.335833 4.723030 4.953259 6.338887 30 H 2.170071 2.474959 3.066262 2.581422 4.266447 31 H 2.174594 2.483253 2.477494 3.753571 4.779598 11 12 13 14 15 11 C 0.000000 12 H 1.091233 0.000000 13 H 1.094022 1.767612 0.000000 14 H 1.093289 1.758994 1.765518 0.000000 15 C 2.484581 3.461558 2.766909 2.672891 0.000000 16 H 2.778983 3.806711 2.613139 3.073385 1.094017 17 H 3.459940 4.341277 3.800695 3.666458 1.091133 18 H 2.662121 3.665269 3.039895 2.382928 1.093256 19 C 2.504004 2.747958 3.471274 2.760911 2.503196 20 H 2.767679 2.561967 3.772304 3.135744 3.475044 21 H 2.727949 3.053242 3.747664 2.531158 2.715467 22 H 3.475882 3.775333 4.341878 3.760600 2.777696 23 H 3.477217 3.078481 4.026267 4.369298 4.293575 24 H 2.679840 2.132181 2.873964 3.702394 4.233020 25 H 4.545344 4.393315 4.300784 5.637689 5.212502 26 H 5.068774 4.597049 5.143889 6.120099 6.025025 27 H 5.669943 5.513609 5.961324 6.629625 5.654215 28 O 6.630744 6.546909 6.587046 7.683364 6.601475 29 H 7.010668 6.781724 6.992974 8.077213 7.258340 30 H 5.208000 5.533349 5.016742 6.167008 4.555479 31 H 6.028070 6.308702 6.119320 6.909672 5.065853 16 17 18 19 20 16 H 0.000000 17 H 1.767631 0.000000 18 H 1.765431 1.759186 0.000000 19 C 3.470751 2.735409 2.770518 0.000000 20 H 4.342372 3.770293 3.761075 1.092179 0.000000 21 H 3.743253 3.016691 2.530256 1.093490 1.760334 22 H 3.773696 2.561380 3.167433 1.092190 1.767447 23 H 4.774220 4.537643 5.023040 2.837064 2.274653 24 H 4.414849 4.834017 4.899232 3.445656 3.032193 25 H 5.021888 5.553510 6.163162 5.170027 5.010703 26 H 6.120730 6.308790 6.902727 5.204811 4.709773 27 H 5.931063 5.494737 6.621583 4.799112 4.544778 28 O 6.540298 6.510267 7.659496 6.371633 6.230458 29 H 7.238253 7.236812 8.285453 6.794080 6.505137 30 H 4.282932 4.433209 5.646054 5.188598 5.472510 31 H 5.105522 4.613320 6.125449 5.232616 5.491427 21 22 23 24 25 21 H 0.000000 22 H 1.760606 0.000000 23 H 3.847317 3.095130 0.000000 24 H 4.271017 4.092826 1.752053 0.000000 25 H 6.151515 5.438316 3.066505 2.481644 0.000000 26 H 6.215926 5.434919 2.473441 2.474094 1.760823 27 H 5.885938 4.507993 2.623472 3.778514 3.045305 28 O 7.457726 6.187684 4.146816 4.598633 2.649095 29 H 7.881607 6.674778 4.298962 4.719308 2.871778 30 H 6.163598 5.025358 4.022463 4.171588 2.592499 31 H 6.233265 4.730043 4.158558 4.967166 3.765879 26 27 28 29 30 26 H 0.000000 27 H 2.469699 0.000000 28 O 2.745235 2.071992 0.000000 29 H 2.489045 2.342305 0.963690 0.000000 30 H 3.770596 3.038162 2.571677 3.457456 0.000000 31 H 4.283626 2.451938 2.617705 3.508006 1.757313 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761545 1.259839 -0.186142 2 6 0 -2.475773 0.008115 0.300303 3 6 0 -1.763263 -1.245927 -0.198373 4 6 0 -0.280128 -1.251918 0.198565 5 6 0 0.457794 0.002176 -0.309852 6 6 0 -0.277592 1.255863 0.203868 7 1 0 0.187260 2.162645 -0.186284 8 1 0 -0.193623 1.309484 1.295414 9 1 0 0.360625 0.004888 -1.405125 10 6 0 2.000422 -0.003180 -0.031088 11 6 0 2.646131 -1.232180 -0.701922 12 1 0 2.315841 -2.170944 -0.254238 13 1 0 2.412907 -1.267162 -1.770222 14 1 0 3.733981 -1.189958 -0.601524 15 6 0 2.647909 1.251856 -0.649907 16 1 0 2.396656 1.345245 -1.710579 17 1 0 2.335923 2.168982 -0.147795 18 1 0 3.736743 1.192778 -0.571427 19 6 0 2.326554 -0.034127 1.473527 20 1 0 1.939805 -0.933650 1.957407 21 1 0 3.409854 -0.025153 1.622195 22 1 0 1.919220 0.833221 1.997611 23 1 0 -0.202724 -1.306200 1.290460 24 1 0 0.184664 -2.159764 -0.189758 25 1 0 -1.860836 -1.284469 -1.289006 26 1 0 -2.258856 -2.140265 0.197496 27 1 0 -2.471841 0.005865 1.400900 28 8 0 -3.830637 0.081659 -0.161495 29 1 0 -4.296744 -0.713222 0.120653 30 1 0 -1.864001 1.307996 -1.275928 31 1 0 -2.262812 2.143311 0.217841 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2389555 0.5946916 0.5399717 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.8896921170 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.12D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402052/Gau-3047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000090 0.000033 0.000066 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. SCF Done: E(RB3LYP) = -468.489485212 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0047 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 -0.000100854 -0.000184670 0.000160935 2 6 -0.000526375 -0.000502752 0.000118510 3 6 0.000186913 0.000054812 0.000037179 4 6 0.000027090 -0.000008407 0.000092564 5 6 0.000177056 0.000209800 -0.000125046 6 6 0.000070945 0.000126953 -0.000044906 7 1 -0.000002862 -0.000006928 0.000030667 8 1 0.000004677 -0.000061780 -0.000005964 9 1 -0.000042848 0.000008731 0.000018600 10 6 -0.000102520 -0.000189953 0.000068912 11 6 -0.000022234 0.000014968 -0.000033541 12 1 0.000050509 -0.000009798 -0.000035823 13 1 0.000014255 0.000045750 0.000030172 14 1 -0.000015668 -0.000040664 0.000041628 15 6 0.000003437 -0.000008926 0.000086327 16 1 -0.000026985 0.000053526 -0.000028721 17 1 -0.000011380 -0.000018405 -0.000029745 18 1 -0.000052336 -0.000031661 -0.000001555 19 6 0.000023734 -0.000041856 -0.000025625 20 1 -0.000011060 0.000022455 -0.000041668 21 1 -0.000037095 -0.000025743 0.000023376 22 1 0.000028544 0.000017080 0.000027190 23 1 0.000020122 -0.000057900 0.000000377 24 1 -0.000089216 -0.000017150 -0.000005486 25 1 -0.000005074 0.000033049 0.000007828 26 1 -0.000014637 -0.000011492 -0.000055115 27 1 0.000060685 0.000084072 -0.000015287 28 8 0.000337906 0.000467887 -0.000217704 29 1 -0.000002723 0.000003148 0.000005224 30 1 -0.000009994 0.000045657 -0.000040493 31 1 0.000067990 0.000030196 -0.000042812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526375 RMS 0.000117964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612539 RMS 0.000059178 Search for a local minimum. Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.36D-06 DEPred=-4.50D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-02 DXNew= 8.4853D-01 1.5619D-01 Trust test= 1.19D+00 RLast= 5.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00231 0.00239 0.00295 0.00389 Eigenvalues --- 0.00471 0.00479 0.00588 0.01809 0.01844 Eigenvalues --- 0.03343 0.03647 0.03839 0.04368 0.04520 Eigenvalues --- 0.04663 0.04749 0.04813 0.04884 0.04915 Eigenvalues --- 0.05240 0.05268 0.05280 0.05367 0.05427 Eigenvalues --- 0.05489 0.05501 0.05503 0.05786 0.06039 Eigenvalues --- 0.06365 0.07668 0.08136 0.08168 0.08227 Eigenvalues --- 0.08347 0.08904 0.09154 0.12163 0.13385 Eigenvalues --- 0.14363 0.14933 0.15179 0.15967 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16023 Eigenvalues --- 0.16048 0.16207 0.16538 0.17187 0.18819 Eigenvalues --- 0.21777 0.25943 0.26999 0.27400 0.27586 Eigenvalues --- 0.27931 0.27977 0.28288 0.28702 0.29064 Eigenvalues --- 0.29396 0.31709 0.31892 0.31909 0.31956 Eigenvalues --- 0.31974 0.32038 0.32145 0.32154 0.32183 Eigenvalues --- 0.32184 0.32186 0.32188 0.32248 0.32265 Eigenvalues --- 0.32306 0.32322 0.32340 0.32562 0.34459 Eigenvalues --- 0.51321 0.59411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.16191300D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95180 0.38025 -0.40587 -0.22090 0.29472 Iteration 1 RMS(Cart)= 0.00295657 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87435 -0.00008 -0.00021 -0.00013 -0.00034 2.87401 R2 2.89951 0.00005 0.00003 0.00033 0.00036 2.89987 R3 2.07048 -0.00003 -0.00015 0.00007 -0.00008 2.07040 R4 2.06577 -0.00005 -0.00012 0.00001 -0.00011 2.06566 R5 2.88390 0.00015 0.00023 0.00041 0.00064 2.88454 R6 2.07985 0.00003 0.00009 0.00007 0.00017 2.08001 R7 2.70853 -0.00061 -0.00089 -0.00075 -0.00163 2.70689 R8 2.90138 -0.00007 -0.00010 0.00000 -0.00010 2.90128 R9 2.07051 -0.00003 -0.00014 0.00007 -0.00007 2.07044 R10 2.07196 -0.00006 -0.00010 -0.00002 -0.00013 2.07183 R11 2.91274 0.00005 0.00002 0.00009 0.00011 2.91285 R12 2.07110 -0.00006 -0.00017 0.00000 -0.00017 2.07094 R13 2.06232 -0.00009 -0.00034 0.00018 -0.00015 2.06217 R14 2.91314 -0.00004 -0.00007 -0.00003 -0.00009 2.91305 R15 2.07790 -0.00003 0.00000 -0.00002 -0.00002 2.07789 R16 2.96238 -0.00027 -0.00093 -0.00050 -0.00144 2.96094 R17 2.06193 -0.00003 -0.00022 0.00012 -0.00010 2.06183 R18 2.07130 -0.00006 -0.00022 0.00010 -0.00011 2.07118 R19 2.91373 0.00003 -0.00014 0.00012 -0.00002 2.91371 R20 2.91367 -0.00003 -0.00013 -0.00001 -0.00014 2.91353 R21 2.90992 -0.00003 -0.00032 0.00018 -0.00014 2.90978 R22 2.06213 -0.00003 -0.00003 0.00006 0.00003 2.06216 R23 2.06740 -0.00004 -0.00016 0.00006 -0.00009 2.06731 R24 2.06602 -0.00006 -0.00014 0.00003 -0.00011 2.06591 R25 2.06739 -0.00005 -0.00016 0.00006 -0.00009 2.06730 R26 2.06194 0.00002 0.00000 0.00012 0.00012 2.06207 R27 2.06595 -0.00005 -0.00012 0.00001 -0.00011 2.06584 R28 2.06392 -0.00004 -0.00012 0.00006 -0.00006 2.06386 R29 2.06640 -0.00005 -0.00013 0.00003 -0.00009 2.06630 R30 2.06394 -0.00003 -0.00012 0.00010 -0.00002 2.06392 R31 1.82111 0.00000 -0.00011 0.00007 -0.00004 1.82107 A1 1.95058 -0.00002 -0.00055 0.00013 -0.00043 1.95015 A2 1.88637 0.00004 0.00067 0.00001 0.00069 1.88705 A3 1.90877 0.00005 0.00065 0.00002 0.00068 1.90945 A4 1.92131 -0.00002 -0.00025 0.00009 -0.00016 1.92115 A5 1.93013 -0.00003 -0.00035 -0.00035 -0.00070 1.92943 A6 1.86416 -0.00001 -0.00013 0.00010 -0.00003 1.86413 A7 1.93104 0.00000 -0.00026 -0.00019 -0.00045 1.93059 A8 1.89633 0.00001 0.00014 -0.00047 -0.00033 1.89600 A9 1.87403 -0.00004 0.00008 0.00030 0.00039 1.87441 A10 1.90013 -0.00004 -0.00011 -0.00050 -0.00061 1.89952 A11 1.95867 0.00001 -0.00029 0.00044 0.00015 1.95882 A12 1.90252 0.00005 0.00046 0.00041 0.00087 1.90339 A13 1.94952 0.00000 -0.00017 0.00033 0.00016 1.94968 A14 1.88872 0.00001 0.00014 -0.00003 0.00011 1.88883 A15 1.91905 -0.00001 0.00015 -0.00040 -0.00025 1.91880 A16 1.92115 0.00001 -0.00020 0.00015 -0.00005 1.92110 A17 1.91783 0.00000 0.00011 -0.00011 0.00000 1.91783 A18 1.86549 0.00000 -0.00004 0.00006 0.00002 1.86551 A19 1.95413 -0.00001 -0.00002 -0.00014 -0.00016 1.95397 A20 1.90285 -0.00002 -0.00015 -0.00005 -0.00020 1.90265 A21 1.89934 -0.00001 -0.00049 0.00040 -0.00008 1.89926 A22 1.91252 0.00001 0.00036 -0.00015 0.00021 1.91273 A23 1.93432 0.00003 0.00022 -0.00001 0.00021 1.93453 A24 1.85794 0.00000 0.00008 -0.00005 0.00003 1.85797 A25 1.90010 0.00001 0.00008 0.00001 0.00009 1.90019 A26 1.86321 -0.00002 -0.00021 0.00007 -0.00014 1.86307 A27 1.99290 0.00010 0.00042 0.00000 0.00042 1.99332 A28 1.86270 0.00001 -0.00049 0.00008 -0.00040 1.86230 A29 1.99649 -0.00011 -0.00001 -0.00043 -0.00044 1.99605 A30 1.83807 0.00001 0.00012 0.00032 0.00044 1.83850 A31 1.95926 0.00003 0.00026 -0.00008 0.00018 1.95944 A32 1.89546 -0.00003 -0.00029 0.00007 -0.00022 1.89524 A33 1.90403 -0.00001 -0.00037 0.00013 -0.00024 1.90378 A34 1.93207 -0.00001 0.00009 -0.00020 -0.00011 1.93196 A35 1.91251 0.00001 0.00022 0.00009 0.00031 1.91282 A36 1.85750 0.00001 0.00008 0.00000 0.00008 1.85758 A37 1.91501 0.00004 0.00026 0.00005 0.00031 1.91532 A38 1.91675 -0.00006 0.00014 -0.00030 -0.00016 1.91659 A39 1.96302 0.00001 0.00013 -0.00024 -0.00012 1.96290 A40 1.87374 0.00003 0.00006 0.00034 0.00040 1.87414 A41 1.89695 -0.00002 -0.00024 0.00025 0.00000 1.89695 A42 1.89608 0.00000 -0.00036 -0.00006 -0.00042 1.89566 A43 1.96109 0.00006 0.00026 0.00009 0.00035 1.96145 A44 1.94020 0.00004 0.00048 -0.00008 0.00040 1.94060 A45 1.92406 0.00001 0.00038 -0.00013 0.00025 1.92430 A46 1.88449 -0.00005 -0.00024 -0.00014 -0.00037 1.88412 A47 1.87205 -0.00004 -0.00073 0.00023 -0.00050 1.87155 A48 1.87866 -0.00003 -0.00022 0.00004 -0.00019 1.87848 A49 1.94138 0.00005 0.00053 0.00004 0.00057 1.94195 A50 1.95995 0.00002 0.00011 0.00000 0.00011 1.96007 A51 1.92351 0.00002 0.00047 -0.00023 0.00023 1.92374 A52 1.88465 -0.00004 -0.00025 -0.00013 -0.00038 1.88427 A53 1.87857 -0.00003 -0.00022 0.00005 -0.00017 1.87840 A54 1.87251 -0.00002 -0.00070 0.00029 -0.00042 1.87210 A55 1.95460 0.00004 0.00034 0.00000 0.00035 1.95495 A56 1.92037 0.00001 0.00026 -0.00008 0.00018 1.92055 A57 1.95402 0.00003 0.00029 -0.00007 0.00022 1.95424 A58 1.87269 -0.00002 -0.00036 0.00011 -0.00025 1.87244 A59 1.88535 -0.00003 -0.00022 -0.00007 -0.00030 1.88506 A60 1.87310 -0.00002 -0.00038 0.00013 -0.00025 1.87285 A61 1.89711 0.00000 -0.00035 0.00062 0.00027 1.89738 D1 -0.95602 0.00001 -0.00111 0.00025 -0.00086 -0.95688 D2 1.12905 -0.00003 -0.00131 -0.00077 -0.00209 1.12696 D3 -3.09884 0.00002 -0.00064 -0.00038 -0.00102 -3.09986 D4 1.16075 -0.00001 -0.00131 0.00044 -0.00087 1.15988 D5 -3.03737 -0.00004 -0.00152 -0.00058 -0.00209 -3.03947 D6 -0.98208 0.00000 -0.00085 -0.00018 -0.00102 -0.98310 D7 -3.09917 0.00003 -0.00075 0.00058 -0.00016 -3.09934 D8 -1.01411 0.00000 -0.00095 -0.00044 -0.00139 -1.01550 D9 1.04119 0.00004 -0.00028 -0.00004 -0.00032 1.04087 D10 0.97956 0.00001 0.00048 0.00021 0.00069 0.98025 D11 3.12165 0.00000 0.00056 -0.00005 0.00051 3.12217 D12 -1.14374 -0.00001 0.00029 0.00005 0.00035 -1.14340 D13 -1.11684 -0.00001 0.00016 0.00005 0.00021 -1.11664 D14 1.02525 -0.00002 0.00024 -0.00021 0.00003 1.02528 D15 3.04304 -0.00003 -0.00003 -0.00010 -0.00013 3.04291 D16 3.11051 0.00003 0.00069 0.00008 0.00077 3.11127 D17 -1.03058 0.00002 0.00076 -0.00017 0.00059 -1.02999 D18 0.98720 0.00001 0.00050 -0.00007 0.00043 0.98763 D19 0.96090 0.00003 0.00117 -0.00028 0.00089 0.96179 D20 -1.15658 0.00002 0.00142 -0.00064 0.00078 -1.15580 D21 3.09489 0.00002 0.00130 -0.00047 0.00083 3.09572 D22 -1.12188 0.00004 0.00122 0.00073 0.00195 -1.11993 D23 3.04383 0.00003 0.00148 0.00036 0.00184 3.04567 D24 1.01212 0.00003 0.00136 0.00053 0.00189 1.01400 D25 3.05366 -0.00001 0.00090 0.00027 0.00117 3.05484 D26 0.93619 -0.00002 0.00116 -0.00009 0.00106 0.93725 D27 -1.09553 -0.00002 0.00104 0.00007 0.00111 -1.09441 D28 3.12054 -0.00001 -0.00147 -0.00174 -0.00321 3.11733 D29 0.99489 0.00001 -0.00102 -0.00198 -0.00300 0.99189 D30 -1.11138 0.00001 -0.00101 -0.00191 -0.00292 -1.11429 D31 -0.98616 0.00001 -0.00012 0.00014 0.00001 -0.98615 D32 1.13298 0.00000 0.00021 -0.00018 0.00004 1.13302 D33 -3.13041 -0.00002 -0.00004 -0.00004 -0.00008 -3.13050 D34 1.11241 0.00002 -0.00018 0.00041 0.00023 1.11264 D35 -3.05164 0.00001 0.00015 0.00010 0.00025 -3.05139 D36 -1.03185 -0.00001 -0.00010 0.00024 0.00013 -1.03171 D37 -3.12086 0.00002 -0.00028 0.00050 0.00022 -3.12064 D38 -1.00172 0.00001 0.00006 0.00019 0.00024 -1.00147 D39 1.01808 0.00000 -0.00020 0.00033 0.00012 1.01820 D40 0.96628 0.00000 -0.00066 0.00007 -0.00059 0.96570 D41 -1.03849 0.00000 -0.00003 -0.00007 -0.00009 -1.03858 D42 -3.06214 -0.00006 -0.00027 -0.00051 -0.00078 -3.06292 D43 -1.14728 0.00002 -0.00071 0.00033 -0.00037 -1.14765 D44 3.13114 0.00003 -0.00007 0.00019 0.00012 3.13126 D45 1.10748 -0.00003 -0.00032 -0.00025 -0.00056 1.10692 D46 3.09058 0.00000 -0.00115 0.00048 -0.00066 3.08991 D47 1.08580 0.00000 -0.00051 0.00035 -0.00016 1.08564 D48 -0.93785 -0.00005 -0.00076 -0.00009 -0.00085 -0.93870 D49 -0.96377 0.00001 0.00034 -0.00025 0.00008 -0.96368 D50 -3.08505 0.00002 0.00046 -0.00014 0.00032 -3.08473 D51 1.15468 0.00001 0.00019 -0.00008 0.00011 1.15479 D52 1.04133 -0.00002 -0.00012 -0.00012 -0.00024 1.04109 D53 -1.07995 0.00000 0.00001 -0.00001 0.00000 -1.07996 D54 -3.12341 -0.00001 -0.00027 0.00005 -0.00022 -3.12362 D55 3.06665 -0.00005 -0.00030 0.00009 -0.00021 3.06644 D56 0.94537 -0.00004 -0.00017 0.00020 0.00003 0.94540 D57 -1.09809 -0.00005 -0.00044 0.00026 -0.00018 -1.09827 D58 1.02906 0.00002 0.00149 0.00244 0.00393 1.03298 D59 3.08472 0.00005 0.00180 0.00270 0.00451 3.08923 D60 -1.08465 0.00001 0.00153 0.00225 0.00378 -1.08086 D61 -3.04871 0.00002 0.00197 0.00206 0.00403 -3.04468 D62 -0.99305 0.00005 0.00228 0.00233 0.00461 -0.98844 D63 1.12077 0.00001 0.00201 0.00188 0.00389 1.12466 D64 -1.00918 -0.00002 0.00144 0.00214 0.00359 -1.00559 D65 1.04649 0.00001 0.00176 0.00241 0.00417 1.05066 D66 -3.12288 -0.00003 0.00148 0.00196 0.00344 -3.11944 D67 -1.15661 -0.00002 -0.00048 0.00173 0.00124 -1.15537 D68 0.95763 -0.00002 -0.00026 0.00156 0.00130 0.95893 D69 3.03948 -0.00001 0.00002 0.00146 0.00148 3.04096 D70 3.04431 0.00000 -0.00084 0.00186 0.00102 3.04533 D71 -1.12463 0.00001 -0.00062 0.00169 0.00108 -1.12356 D72 0.95722 0.00001 -0.00034 0.00160 0.00126 0.95848 D73 0.99644 0.00000 -0.00032 0.00162 0.00130 0.99774 D74 3.11069 0.00001 -0.00009 0.00145 0.00135 3.11204 D75 -1.09065 0.00001 0.00018 0.00135 0.00154 -1.08911 D76 -0.93388 -0.00002 0.00007 -0.00100 -0.00093 -0.93481 D77 1.18061 -0.00003 0.00020 -0.00114 -0.00093 1.17968 D78 -3.01602 -0.00003 -0.00029 -0.00093 -0.00123 -3.01724 D79 1.14727 0.00002 0.00050 -0.00091 -0.00040 1.14687 D80 -3.02142 0.00001 0.00064 -0.00105 -0.00041 -3.02183 D81 -0.93487 0.00001 0.00014 -0.00084 -0.00070 -0.93557 D82 -3.08748 0.00001 0.00006 -0.00046 -0.00040 -3.08789 D83 -0.97299 0.00000 0.00019 -0.00060 -0.00041 -0.97340 D84 1.11357 -0.00001 -0.00031 -0.00040 -0.00070 1.11286 D85 1.07185 0.00004 0.00056 0.00179 0.00234 1.07420 D86 -3.13014 0.00004 0.00050 0.00187 0.00237 -3.12777 D87 -1.04882 0.00004 0.00039 0.00193 0.00232 -1.04650 D88 -1.05216 0.00000 0.00031 0.00171 0.00202 -1.05013 D89 1.02903 0.00000 0.00025 0.00179 0.00205 1.03108 D90 3.11036 -0.00001 0.00014 0.00186 0.00200 3.11236 D91 -3.08573 -0.00003 0.00057 0.00121 0.00177 -3.08395 D92 -1.00454 -0.00003 0.00051 0.00129 0.00180 -1.00274 D93 1.07679 -0.00003 0.00040 0.00135 0.00175 1.07854 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000059 0.000300 YES Maximum Displacement 0.012804 0.001800 NO RMS Displacement 0.002957 0.001200 NO Predicted change in Energy=-1.387836D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004722 0.011817 0.010312 2 6 0 0.000949 0.001631 1.531133 3 6 0 1.427783 0.036707 2.072347 4 6 0 2.215994 1.232156 1.518497 5 6 0 2.244176 1.239675 -0.022641 6 6 0 0.795432 1.202551 -0.548037 7 1 0 0.781746 1.148922 -1.637707 8 1 0 0.282144 2.132227 -0.276917 9 1 0 2.717992 0.298025 -0.335445 10 6 0 3.128076 2.374676 -0.643570 11 6 0 4.582600 2.229184 -0.153105 12 1 0 4.679046 2.405471 0.919484 13 1 0 4.974012 1.230314 -0.367184 14 1 0 5.226920 2.952793 -0.659462 15 6 0 3.144643 2.242862 -2.179608 16 1 0 3.446830 1.237812 -2.488352 17 1 0 2.170256 2.452603 -2.623786 18 1 0 3.857283 2.950207 -2.611913 19 6 0 2.622066 3.781852 -0.276475 20 1 0 2.642762 3.955961 0.801507 21 1 0 3.257319 4.541318 -0.740456 22 1 0 1.601879 3.953467 -0.626653 23 1 0 1.759938 2.159898 1.882210 24 1 0 3.228280 1.205221 1.925173 25 1 0 1.922478 -0.900769 1.795186 26 1 0 1.411249 0.076274 3.167873 27 1 0 -0.536287 0.893787 1.887460 28 8 0 -0.708850 -1.170014 1.949795 29 1 0 -0.703822 -1.206933 2.912742 30 1 0 0.447207 -0.928863 -0.335647 31 1 0 -1.025270 0.029902 -0.355279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520860 0.000000 3 C 2.505536 1.526432 0.000000 4 C 2.941695 2.533924 1.535292 0.000000 5 C 2.554188 2.996503 2.550020 1.541414 0.000000 6 C 1.534543 2.529103 2.936915 2.507874 1.541518 7 H 2.147729 3.459402 3.926688 3.467797 2.180682 8 H 2.157684 2.808479 3.350034 2.788084 2.170455 9 H 2.750144 3.309726 2.744155 2.135814 1.099570 10 C 3.970642 4.487716 3.966522 2.609938 1.566862 11 C 5.089242 5.365647 4.439872 3.064171 2.542514 12 H 5.329679 5.295012 4.184596 2.793226 2.859243 13 H 5.130407 5.463023 4.466738 3.341027 2.751509 14 H 6.030695 6.388961 5.513599 4.095091 3.498153 15 C 4.430848 5.354954 5.088600 3.944604 2.543567 16 H 4.426566 5.436772 5.130221 4.191637 2.743375 17 H 4.193501 5.289283 5.333056 4.318575 2.870996 18 H 5.509303 6.382025 6.027706 4.765062 3.497480 19 C 4.598468 4.942446 4.579234 3.144483 2.582614 20 H 4.810562 4.811263 4.295551 2.848740 2.866408 21 H 5.626670 6.030987 5.616990 4.139780 3.527401 22 H 4.300376 4.778705 4.759823 3.519139 2.853426 23 H 3.346496 2.806316 2.157410 1.095893 2.170197 24 H 3.934747 3.466924 2.151482 1.091254 2.182573 25 H 2.774234 2.139234 1.095629 2.170732 2.826568 26 H 3.457263 2.161813 1.096366 2.168898 3.496663 27 H 2.143420 1.100696 2.150892 2.797441 3.391032 28 O 2.380652 1.432427 2.456908 3.809350 4.291558 29 H 3.226684 1.966259 2.607038 4.051962 4.826288 30 H 1.095609 2.133034 2.773498 3.352082 2.833660 31 H 1.093100 2.147667 3.451214 3.932205 3.501924 6 7 8 9 10 6 C 0.000000 7 H 1.091074 0.000000 8 H 1.096023 1.751639 0.000000 9 H 2.135322 2.483739 3.049767 0.000000 10 C 2.612323 2.827728 2.879678 2.139063 0.000000 11 C 3.943677 4.221078 4.303331 2.690611 1.541871 12 H 4.322394 4.827742 4.564952 3.140368 2.202180 13 H 4.182584 4.381318 4.778621 2.441269 2.189391 14 H 4.765904 4.895966 5.026975 3.667083 2.177066 15 C 3.043528 2.659633 3.438950 2.713920 1.541773 16 H 3.285723 2.798959 3.963036 2.459555 2.190270 17 H 2.785948 2.144738 3.029093 3.190412 2.201079 18 H 4.085195 3.694947 4.347748 3.676189 2.176547 19 C 3.172244 3.488847 2.862953 3.485647 1.539789 20 H 3.579827 4.158438 3.171990 3.831294 2.196414 21 H 4.152743 4.294400 3.856196 4.296562 2.172654 22 H 2.867765 3.091976 2.276166 3.833115 2.195938 23 H 2.784400 3.790613 2.616576 3.049989 2.880537 24 H 3.469225 4.322362 3.793186 2.488733 2.824200 25 H 3.344381 4.157795 4.022856 2.570903 4.257880 26 H 3.931377 4.963915 4.167541 3.745663 4.770455 27 H 2.792930 3.772149 2.624517 3.985796 4.693261 28 O 3.759135 4.524324 4.104279 4.372723 5.832012 29 H 4.475530 5.335124 4.721868 4.952215 6.337090 30 H 2.170092 2.474766 3.066100 2.581030 4.265588 31 H 2.174216 2.482364 2.476942 3.752904 4.778217 11 12 13 14 15 11 C 0.000000 12 H 1.091250 0.000000 13 H 1.093972 1.767346 0.000000 14 H 1.093232 1.758635 1.765311 0.000000 15 C 2.484879 3.461966 2.767078 2.674083 0.000000 16 H 2.779599 3.807247 2.613751 3.074852 1.093967 17 H 3.460287 4.341775 3.800959 3.667690 1.091199 18 H 2.663025 3.666443 3.040383 2.384948 1.093197 19 C 2.503936 2.748801 3.471343 2.760304 2.502698 20 H 2.766950 2.562107 3.772229 3.133472 3.474714 21 H 2.728977 3.055904 3.748214 2.531659 2.714176 22 H 3.475932 3.775684 4.342139 3.760764 2.778122 23 H 3.480622 3.083560 4.031646 4.371355 4.292162 24 H 2.683640 2.134650 2.881512 3.705254 4.234728 25 H 4.546284 4.392806 4.304558 5.638668 5.212974 26 H 5.071625 4.599881 5.149924 6.122271 6.024477 27 H 5.670114 5.515602 5.963225 6.628791 5.648920 28 O 6.631454 6.547905 6.589756 7.683692 6.599175 29 H 7.010890 6.782169 6.995419 8.076983 7.255605 30 H 5.206540 5.531871 5.015476 6.165854 4.553701 31 H 6.027099 6.309324 6.118211 6.908378 5.060983 16 17 18 19 20 16 H 0.000000 17 H 1.767399 0.000000 18 H 1.765230 1.758923 0.000000 19 C 3.470558 2.735125 2.769777 0.000000 20 H 4.342582 3.770408 3.760058 1.092147 0.000000 21 H 3.742219 3.015189 2.528624 1.093440 1.760105 22 H 3.774195 2.562067 3.167749 1.092181 1.767225 23 H 4.774689 4.534097 5.022010 2.834417 2.274453 24 H 4.419052 4.834088 4.901609 3.442932 3.028536 25 H 5.024527 5.552821 6.164091 5.167993 5.009395 26 H 6.122552 6.306057 6.902790 5.202011 4.708321 27 H 5.927166 5.486951 6.616395 4.795699 4.545608 28 O 6.539453 6.506171 7.657348 6.369636 6.231170 29 H 7.237161 7.232266 8.282953 6.791216 6.504799 30 H 4.280929 4.431568 5.644217 5.188869 5.474951 31 H 5.099874 4.607276 6.120449 5.233202 5.496048 21 22 23 24 25 21 H 0.000000 22 H 1.760398 0.000000 23 H 3.845996 3.088084 0.000000 24 H 4.270359 4.087769 1.751937 0.000000 25 H 6.150414 5.434308 3.066216 2.481373 0.000000 26 H 6.214469 5.428388 2.473056 2.473950 1.760749 27 H 5.882335 4.500462 2.622158 3.777615 3.045401 28 O 7.455686 6.182848 4.145817 4.598189 2.649582 29 H 7.879015 6.668830 4.297402 4.717542 2.870561 30 H 6.163073 5.025445 4.022760 4.171329 2.591846 31 H 6.232319 4.729684 4.159402 4.967345 3.765616 26 27 28 29 30 26 H 0.000000 27 H 2.469956 0.000000 28 O 2.744407 2.071940 0.000000 29 H 2.487014 2.343564 0.963668 0.000000 30 H 3.770190 3.038342 2.572522 3.457488 0.000000 31 H 4.283851 2.452607 2.617878 3.508995 1.757215 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761259 1.259667 -0.187045 2 6 0 -2.475532 0.008518 0.300250 3 6 0 -1.763236 -1.245840 -0.198968 4 6 0 -0.280133 -1.252637 0.197872 5 6 0 0.458123 0.001474 -0.310199 6 6 0 -0.277199 1.255229 0.203297 7 1 0 0.187804 2.161825 -0.186959 8 1 0 -0.193689 1.309136 1.294804 9 1 0 0.360813 0.004441 -1.405451 10 6 0 1.999919 -0.003352 -0.031093 11 6 0 2.647533 -1.228989 -0.706203 12 1 0 2.317504 -2.170108 -0.263258 13 1 0 2.416202 -1.259921 -1.774989 14 1 0 3.735152 -1.186746 -0.603947 15 6 0 2.645933 1.255117 -0.644269 16 1 0 2.395932 1.352808 -1.704798 17 1 0 2.331988 2.169862 -0.138900 18 1 0 3.734732 1.197881 -0.564777 19 6 0 2.325408 -0.039467 1.473468 20 1 0 1.941540 -0.942114 1.953738 21 1 0 3.408524 -0.027527 1.622894 22 1 0 1.915085 0.824278 2.001142 23 1 0 -0.202918 -1.307419 1.289668 24 1 0 0.184106 -2.160533 -0.190769 25 1 0 -1.860830 -1.284130 -1.289570 26 1 0 -2.259221 -2.139953 0.196731 27 1 0 -2.469524 0.006291 1.400927 28 8 0 -3.830046 0.082004 -0.159901 29 1 0 -4.295381 -0.713959 0.120389 30 1 0 -1.863313 1.307683 -1.276834 31 1 0 -2.261485 2.143851 0.216513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2390568 0.5949027 0.5401229 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.9593301047 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.11D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402052/Gau-3047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000965 0.000036 -0.000073 Ang= -0.11 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) = -468.489487177 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0047 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 -0.000020921 -0.000005322 0.000003783 2 6 -0.000165395 -0.000192190 0.000058834 3 6 0.000086842 0.000042621 -0.000003874 4 6 -0.000034426 -0.000044546 0.000050428 5 6 0.000006606 0.000008439 -0.000015415 6 6 -0.000022449 -0.000014692 -0.000011724 7 1 -0.000014160 -0.000012869 0.000034836 8 1 0.000002862 -0.000018882 -0.000001015 9 1 -0.000014233 0.000007856 0.000008641 10 6 0.000008251 -0.000031431 -0.000017521 11 6 0.000030898 0.000025663 0.000007000 12 1 -0.000012623 -0.000015507 -0.000019786 13 1 -0.000018034 0.000003527 -0.000005421 14 1 -0.000011765 -0.000007498 -0.000007707 15 6 0.000015370 0.000040561 -0.000053769 16 1 -0.000008267 0.000002488 0.000007463 17 1 0.000027778 -0.000002874 0.000019743 18 1 0.000007115 -0.000012199 0.000015373 19 6 -0.000006543 0.000070585 0.000012199 20 1 0.000005737 -0.000008862 -0.000014749 21 1 -0.000002333 -0.000018087 0.000000579 22 1 0.000016635 -0.000007914 0.000006536 23 1 0.000008174 -0.000010746 -0.000007249 24 1 -0.000006264 0.000004467 -0.000004883 25 1 -0.000010849 -0.000000303 0.000003174 26 1 -0.000008657 -0.000006100 -0.000003851 27 1 0.000020697 0.000028373 0.000003858 28 8 0.000132343 0.000161790 -0.000093223 29 1 -0.000017732 -0.000001832 0.000028467 30 1 -0.000000423 0.000011421 -0.000003528 31 1 0.000005766 0.000004064 0.000002803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192190 RMS 0.000041414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205632 RMS 0.000020919 Search for a local minimum. Step number 8 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.97D-06 DEPred=-1.39D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 8.4853D-01 5.0153D-02 Trust test= 1.42D+00 RLast= 1.67D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00231 0.00248 0.00336 0.00374 Eigenvalues --- 0.00476 0.00477 0.00583 0.01805 0.01825 Eigenvalues --- 0.03367 0.03646 0.03840 0.04364 0.04547 Eigenvalues --- 0.04611 0.04706 0.04838 0.04897 0.04944 Eigenvalues --- 0.05238 0.05274 0.05302 0.05325 0.05439 Eigenvalues --- 0.05499 0.05500 0.05544 0.05783 0.05985 Eigenvalues --- 0.06376 0.07627 0.07935 0.08173 0.08239 Eigenvalues --- 0.08324 0.08891 0.09277 0.12179 0.13433 Eigenvalues --- 0.14404 0.14915 0.15228 0.15981 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16025 Eigenvalues --- 0.16028 0.16200 0.16944 0.17511 0.19584 Eigenvalues --- 0.21885 0.26045 0.26982 0.27461 0.27634 Eigenvalues --- 0.28015 0.28150 0.28329 0.28720 0.29278 Eigenvalues --- 0.29848 0.31692 0.31869 0.31909 0.31916 Eigenvalues --- 0.31973 0.32028 0.32136 0.32156 0.32179 Eigenvalues --- 0.32184 0.32186 0.32186 0.32221 0.32265 Eigenvalues --- 0.32311 0.32323 0.32494 0.32559 0.33242 Eigenvalues --- 0.41021 0.59315 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.63644696D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84830 0.24324 -0.05159 -0.18149 0.14155 Iteration 1 RMS(Cart)= 0.00058656 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87401 0.00000 0.00000 -0.00007 -0.00006 2.87395 R2 2.89987 -0.00001 0.00010 -0.00004 0.00006 2.89993 R3 2.07040 -0.00001 -0.00005 0.00003 -0.00002 2.07038 R4 2.06566 -0.00001 -0.00005 0.00002 -0.00003 2.06563 R5 2.88454 0.00003 0.00008 0.00013 0.00021 2.88475 R6 2.08001 0.00001 -0.00001 0.00007 0.00006 2.08007 R7 2.70689 -0.00021 -0.00022 -0.00042 -0.00065 2.70625 R8 2.90128 -0.00004 0.00001 -0.00016 -0.00015 2.90113 R9 2.07044 -0.00001 -0.00005 0.00002 -0.00003 2.07041 R10 2.07183 0.00000 -0.00005 0.00002 -0.00003 2.07180 R11 2.91285 0.00003 0.00001 0.00010 0.00011 2.91296 R12 2.07094 -0.00001 -0.00003 -0.00002 -0.00005 2.07088 R13 2.06217 -0.00001 -0.00010 0.00006 -0.00004 2.06213 R14 2.91305 0.00004 0.00003 0.00006 0.00008 2.91313 R15 2.07789 -0.00002 0.00000 -0.00004 -0.00004 2.07784 R16 2.96094 0.00008 -0.00016 0.00018 0.00002 2.96096 R17 2.06183 -0.00003 -0.00009 0.00000 -0.00009 2.06174 R18 2.07118 -0.00002 -0.00005 -0.00001 -0.00007 2.07112 R19 2.91371 -0.00002 -0.00010 0.00005 -0.00005 2.91367 R20 2.91353 0.00001 -0.00006 0.00006 0.00000 2.91353 R21 2.90978 0.00003 -0.00005 0.00013 0.00008 2.90986 R22 2.06216 -0.00002 -0.00002 -0.00003 -0.00005 2.06211 R23 2.06731 -0.00001 -0.00005 0.00001 -0.00004 2.06727 R24 2.06591 -0.00001 -0.00002 -0.00002 -0.00004 2.06587 R25 2.06730 -0.00001 -0.00004 0.00002 -0.00003 2.06727 R26 2.06207 -0.00003 -0.00003 -0.00003 -0.00007 2.06200 R27 2.06584 -0.00001 -0.00002 -0.00002 -0.00004 2.06580 R28 2.06386 -0.00002 -0.00003 -0.00002 -0.00005 2.06381 R29 2.06630 -0.00001 -0.00003 -0.00003 -0.00005 2.06625 R30 2.06392 -0.00002 -0.00004 0.00000 -0.00005 2.06388 R31 1.82107 0.00003 0.00000 0.00003 0.00003 1.82109 A1 1.95015 -0.00001 -0.00002 0.00002 0.00000 1.95015 A2 1.88705 0.00001 0.00011 0.00001 0.00012 1.88717 A3 1.90945 0.00000 0.00017 -0.00007 0.00010 1.90955 A4 1.92115 -0.00001 -0.00009 0.00000 -0.00009 1.92106 A5 1.92943 0.00000 -0.00010 -0.00003 -0.00013 1.92930 A6 1.86413 0.00000 -0.00006 0.00006 0.00000 1.86414 A7 1.93059 0.00000 -0.00004 -0.00007 -0.00010 1.93049 A8 1.89600 0.00000 -0.00001 -0.00008 -0.00008 1.89592 A9 1.87441 -0.00001 0.00021 -0.00021 -0.00001 1.87441 A10 1.89952 -0.00001 -0.00012 -0.00010 -0.00022 1.89930 A11 1.95882 0.00001 -0.00012 0.00015 0.00004 1.95885 A12 1.90339 0.00001 0.00008 0.00031 0.00039 1.90378 A13 1.94968 0.00000 -0.00001 0.00003 0.00002 1.94970 A14 1.88883 -0.00001 -0.00004 0.00001 -0.00003 1.88880 A15 1.91880 -0.00001 0.00002 -0.00016 -0.00014 1.91866 A16 1.92110 0.00000 0.00001 0.00008 0.00009 1.92119 A17 1.91783 0.00001 0.00006 0.00001 0.00007 1.91790 A18 1.86551 0.00000 -0.00004 0.00003 -0.00001 1.86550 A19 1.95397 0.00001 0.00005 -0.00004 0.00001 1.95398 A20 1.90265 0.00000 0.00003 -0.00004 -0.00001 1.90264 A21 1.89926 -0.00001 -0.00014 0.00015 0.00001 1.89927 A22 1.91273 -0.00001 0.00009 -0.00010 -0.00001 1.91272 A23 1.93453 0.00000 -0.00002 0.00003 0.00001 1.93454 A24 1.85797 0.00000 -0.00002 0.00000 -0.00002 1.85795 A25 1.90019 -0.00002 -0.00006 0.00000 -0.00006 1.90013 A26 1.86307 0.00000 -0.00012 -0.00007 -0.00018 1.86288 A27 1.99332 -0.00002 0.00001 0.00007 0.00008 1.99340 A28 1.86230 -0.00001 -0.00007 -0.00014 -0.00020 1.86210 A29 1.99605 0.00006 0.00011 0.00021 0.00032 1.99637 A30 1.83850 -0.00001 0.00010 -0.00010 -0.00001 1.83850 A31 1.95944 0.00002 0.00010 -0.00001 0.00009 1.95954 A32 1.89524 -0.00001 -0.00001 -0.00018 -0.00019 1.89505 A33 1.90378 -0.00001 -0.00013 0.00005 -0.00008 1.90370 A34 1.93196 0.00000 -0.00001 0.00007 0.00006 1.93202 A35 1.91282 0.00000 0.00006 0.00002 0.00007 1.91289 A36 1.85758 0.00001 -0.00002 0.00006 0.00004 1.85762 A37 1.91532 -0.00001 0.00002 -0.00007 -0.00004 1.91528 A38 1.91659 0.00004 0.00020 0.00009 0.00029 1.91688 A39 1.96290 0.00000 0.00008 0.00006 0.00014 1.96304 A40 1.87414 -0.00002 -0.00013 -0.00008 -0.00020 1.87393 A41 1.89695 0.00001 -0.00013 0.00000 -0.00013 1.89682 A42 1.89566 -0.00001 -0.00005 -0.00002 -0.00008 1.89559 A43 1.96145 -0.00001 -0.00002 0.00004 0.00002 1.96147 A44 1.94060 -0.00002 0.00014 -0.00021 -0.00007 1.94053 A45 1.92430 -0.00001 0.00010 -0.00010 0.00001 1.92431 A46 1.88412 0.00001 -0.00006 0.00002 -0.00004 1.88408 A47 1.87155 0.00002 -0.00014 0.00021 0.00007 1.87162 A48 1.87848 0.00001 -0.00004 0.00006 0.00002 1.87849 A49 1.94195 -0.00001 0.00014 -0.00012 0.00001 1.94196 A50 1.96007 0.00000 0.00002 0.00002 0.00003 1.96010 A51 1.92374 -0.00002 0.00009 -0.00014 -0.00005 1.92369 A52 1.88427 0.00001 -0.00006 0.00003 -0.00003 1.88425 A53 1.87840 0.00001 -0.00005 0.00004 -0.00002 1.87839 A54 1.87210 0.00001 -0.00015 0.00020 0.00005 1.87215 A55 1.95495 -0.00001 0.00006 -0.00005 0.00002 1.95497 A56 1.92055 -0.00001 0.00009 -0.00014 -0.00005 1.92050 A57 1.95424 0.00000 0.00009 -0.00007 0.00002 1.95426 A58 1.87244 0.00001 -0.00008 0.00009 0.00001 1.87245 A59 1.88506 0.00001 -0.00008 0.00007 0.00000 1.88505 A60 1.87285 0.00001 -0.00010 0.00011 0.00001 1.87286 A61 1.89738 0.00002 0.00011 0.00007 0.00017 1.89755 D1 -0.95688 0.00001 0.00002 -0.00004 -0.00002 -0.95689 D2 1.12696 -0.00001 -0.00015 -0.00025 -0.00040 1.12656 D3 -3.09986 0.00000 0.00006 -0.00005 0.00001 -3.09985 D4 1.15988 0.00000 -0.00003 -0.00001 -0.00005 1.15983 D5 -3.03947 -0.00001 -0.00020 -0.00023 -0.00043 -3.03990 D6 -0.98310 0.00000 0.00000 -0.00002 -0.00002 -0.98312 D7 -3.09934 0.00001 0.00005 0.00003 0.00008 -3.09926 D8 -1.01550 -0.00001 -0.00012 -0.00018 -0.00031 -1.01580 D9 1.04087 0.00001 0.00008 0.00002 0.00010 1.04097 D10 0.98025 0.00000 -0.00006 0.00004 -0.00002 0.98023 D11 3.12217 0.00001 0.00000 -0.00001 -0.00001 3.12215 D12 -1.14340 0.00000 -0.00010 -0.00001 -0.00011 -1.14351 D13 -1.11664 0.00000 -0.00011 0.00000 -0.00011 -1.11675 D14 1.02528 0.00000 -0.00006 -0.00005 -0.00011 1.02517 D15 3.04291 0.00000 -0.00016 -0.00004 -0.00020 3.04270 D16 3.11127 0.00000 0.00007 -0.00005 0.00002 3.11129 D17 -1.02999 0.00001 0.00012 -0.00010 0.00002 -1.02997 D18 0.98763 0.00000 0.00002 -0.00010 -0.00007 0.98756 D19 0.96179 0.00000 0.00008 0.00008 0.00015 0.96194 D20 -1.15580 0.00000 0.00010 -0.00005 0.00005 -1.15574 D21 3.09572 0.00000 0.00017 0.00000 0.00016 3.09588 D22 -1.11993 0.00001 0.00019 0.00027 0.00046 -1.11947 D23 3.04567 0.00000 0.00021 0.00015 0.00036 3.04603 D24 1.01400 0.00001 0.00027 0.00019 0.00046 1.01447 D25 3.05484 -0.00001 0.00024 -0.00014 0.00010 3.05494 D26 0.93725 -0.00001 0.00026 -0.00026 0.00000 0.93725 D27 -1.09441 0.00000 0.00032 -0.00022 0.00010 -1.09431 D28 3.11733 0.00001 0.00195 -0.00056 0.00139 3.11873 D29 0.99189 0.00001 0.00193 -0.00042 0.00150 0.99339 D30 -1.11429 0.00001 0.00210 -0.00060 0.00150 -1.11280 D31 -0.98615 0.00000 -0.00009 -0.00004 -0.00013 -0.98628 D32 1.13302 0.00000 0.00008 -0.00022 -0.00015 1.13287 D33 -3.13050 0.00000 0.00000 -0.00017 -0.00017 -3.13066 D34 1.11264 0.00000 -0.00015 0.00004 -0.00010 1.11253 D35 -3.05139 0.00000 0.00002 -0.00014 -0.00011 -3.05150 D36 -1.03171 0.00000 -0.00006 -0.00008 -0.00014 -1.03185 D37 -3.12064 0.00000 -0.00015 0.00013 -0.00002 -3.12066 D38 -1.00147 0.00000 0.00002 -0.00005 -0.00003 -1.00151 D39 1.01820 0.00000 -0.00006 0.00001 -0.00006 1.01815 D40 0.96570 -0.00001 -0.00005 -0.00001 -0.00005 0.96564 D41 -1.03858 0.00001 0.00012 0.00019 0.00031 -1.03827 D42 -3.06292 0.00003 0.00007 0.00033 0.00040 -3.06252 D43 -1.14765 -0.00002 -0.00018 0.00014 -0.00004 -1.14769 D44 3.13126 0.00000 -0.00001 0.00033 0.00032 3.13158 D45 1.10692 0.00002 -0.00006 0.00047 0.00041 1.10733 D46 3.08991 -0.00001 -0.00020 0.00019 -0.00002 3.08990 D47 1.08564 0.00001 -0.00004 0.00038 0.00035 1.08598 D48 -0.93870 0.00003 -0.00009 0.00052 0.00043 -0.93827 D49 -0.96368 0.00001 0.00011 0.00002 0.00013 -0.96355 D50 -3.08473 0.00001 0.00006 0.00021 0.00027 -3.08446 D51 1.15479 0.00000 0.00005 0.00009 0.00014 1.15493 D52 1.04109 0.00000 -0.00009 -0.00013 -0.00022 1.04087 D53 -1.07996 0.00000 -0.00014 0.00006 -0.00008 -1.08004 D54 -3.12362 -0.00001 -0.00015 -0.00007 -0.00021 -3.12384 D55 3.06644 0.00001 0.00005 -0.00023 -0.00018 3.06626 D56 0.94540 0.00001 0.00000 -0.00004 -0.00005 0.94535 D57 -1.09827 0.00000 -0.00001 -0.00017 -0.00018 -1.09845 D58 1.03298 0.00000 -0.00072 0.00094 0.00021 1.03320 D59 3.08923 -0.00001 -0.00075 0.00086 0.00011 3.08934 D60 -1.08086 0.00000 -0.00062 0.00094 0.00031 -1.08055 D61 -3.04468 0.00000 -0.00069 0.00118 0.00048 -3.04420 D62 -0.98844 -0.00001 -0.00072 0.00110 0.00038 -0.98805 D63 1.12466 0.00000 -0.00059 0.00118 0.00059 1.12524 D64 -1.00559 0.00001 -0.00065 0.00105 0.00040 -1.00519 D65 1.05066 0.00000 -0.00068 0.00098 0.00030 1.05096 D66 -3.11944 0.00001 -0.00055 0.00105 0.00050 -3.11893 D67 -1.15537 0.00001 -0.00011 0.00048 0.00037 -1.15500 D68 0.95893 0.00001 -0.00010 0.00038 0.00028 0.95921 D69 3.04096 0.00000 0.00001 0.00025 0.00026 3.04123 D70 3.04533 -0.00001 -0.00029 0.00045 0.00017 3.04550 D71 -1.12356 -0.00001 -0.00028 0.00035 0.00008 -1.12348 D72 0.95848 -0.00002 -0.00017 0.00022 0.00006 0.95853 D73 0.99774 0.00001 -0.00008 0.00052 0.00044 0.99818 D74 3.11204 0.00001 -0.00007 0.00042 0.00035 3.11239 D75 -1.08911 0.00000 0.00004 0.00029 0.00033 -1.08879 D76 -0.93481 0.00001 0.00039 0.00111 0.00149 -0.93332 D77 1.17968 0.00001 0.00042 0.00107 0.00149 1.18117 D78 -3.01724 0.00002 0.00030 0.00123 0.00154 -3.01571 D79 1.14687 0.00000 0.00045 0.00103 0.00148 1.14835 D80 -3.02183 0.00000 0.00048 0.00100 0.00148 -3.02035 D81 -0.93557 0.00001 0.00037 0.00116 0.00153 -0.93404 D82 -3.08789 -0.00001 0.00020 0.00098 0.00118 -3.08671 D83 -0.97340 -0.00001 0.00023 0.00095 0.00117 -0.97222 D84 1.11286 0.00000 0.00011 0.00111 0.00122 1.11408 D85 1.07420 -0.00002 -0.00046 0.00083 0.00037 1.07457 D86 -3.12777 -0.00002 -0.00047 0.00083 0.00036 -3.12741 D87 -1.04650 -0.00002 -0.00047 0.00083 0.00035 -1.04615 D88 -1.05013 0.00000 -0.00045 0.00088 0.00042 -1.04971 D89 1.03108 0.00000 -0.00046 0.00087 0.00041 1.03149 D90 3.11236 0.00000 -0.00046 0.00087 0.00040 3.11276 D91 -3.08395 0.00002 -0.00020 0.00098 0.00078 -3.08318 D92 -1.00274 0.00002 -0.00020 0.00097 0.00077 -1.00197 D93 1.07854 0.00002 -0.00021 0.00097 0.00076 1.07929 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003843 0.001800 NO RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-2.493019D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004799 0.011255 0.010424 2 6 0 0.000938 0.001256 1.531213 3 6 0 1.427891 0.036772 2.072402 4 6 0 2.215689 1.232405 1.518588 5 6 0 2.243990 1.239880 -0.022605 6 6 0 0.795230 1.202160 -0.548039 7 1 0 0.781522 1.148211 -1.637647 8 1 0 0.281560 2.131645 -0.277129 9 1 0 2.717874 0.298202 -0.335144 10 6 0 3.127975 2.374784 -0.643616 11 6 0 4.582500 2.229024 -0.153311 12 1 0 4.679048 2.404879 0.919313 13 1 0 4.973737 1.230186 -0.367754 14 1 0 5.226840 2.952705 -0.659497 15 6 0 3.144715 2.243287 -2.179680 16 1 0 3.445396 1.237850 -2.488581 17 1 0 2.170811 2.454637 -2.624069 18 1 0 3.858601 2.949584 -2.611591 19 6 0 2.622442 3.782147 -0.276404 20 1 0 2.643747 3.956389 0.801519 21 1 0 3.257623 4.541367 -0.740819 22 1 0 1.602131 3.953954 -0.626054 23 1 0 1.759285 2.159976 1.882214 24 1 0 3.227929 1.205868 1.925351 25 1 0 1.922798 -0.900587 1.795278 26 1 0 1.411242 0.076305 3.167911 27 1 0 -0.536238 0.893573 1.887322 28 8 0 -0.708388 -1.170262 1.949866 29 1 0 -0.704583 -1.206543 2.912857 30 1 0 0.447569 -0.929284 -0.335513 31 1 0 -1.025123 0.029106 -0.355325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520826 0.000000 3 C 2.505513 1.526546 0.000000 4 C 2.941734 2.533972 1.535212 0.000000 5 C 2.554328 2.996636 2.550008 1.541471 0.000000 6 C 1.534575 2.529103 2.936853 2.507901 1.541561 7 H 2.147582 3.459261 3.926519 3.467815 2.180729 8 H 2.157624 2.808453 3.350055 2.788205 2.170521 9 H 2.750006 3.309563 2.743844 2.135707 1.099547 10 C 3.970928 4.487971 3.966528 2.610061 1.566873 11 C 5.089269 5.365752 4.439745 3.064358 2.542463 12 H 5.329552 5.294955 4.184205 2.793200 2.859010 13 H 5.130220 5.463065 4.466724 3.341425 2.751498 14 H 6.030808 6.389078 5.513434 4.095182 3.498113 15 C 4.431434 5.355443 5.088851 3.944890 2.543837 16 H 4.425751 5.436194 5.129862 4.191612 2.743067 17 H 4.195507 5.290917 5.334308 4.319429 2.872038 18 H 5.510040 6.382557 6.027654 4.765106 3.497557 19 C 4.599343 4.943167 4.579484 3.144619 2.582781 20 H 4.811857 4.812481 4.296144 2.849125 2.866776 21 H 5.627357 6.031645 5.617251 4.140021 3.527478 22 H 4.301332 4.779273 4.759868 3.518916 2.853477 23 H 3.346464 2.806254 2.157311 1.095864 2.170219 24 H 3.934796 3.466974 2.151406 1.091233 2.182619 25 H 2.774144 2.139298 1.095615 2.170713 2.826564 26 H 3.457172 2.161798 1.096348 2.168864 3.496680 27 H 2.143351 1.100728 2.150852 2.797119 3.390784 28 O 2.380347 1.432085 2.456753 3.809073 4.291383 29 H 3.226510 1.966082 2.607612 4.052215 4.826594 30 H 1.095596 2.133084 2.773508 3.352139 2.833781 31 H 1.093083 2.147697 3.451260 3.932219 3.501968 6 7 8 9 10 6 C 0.000000 7 H 1.091028 0.000000 8 H 1.095989 1.751602 0.000000 9 H 2.135188 2.483645 3.049673 0.000000 10 C 2.612639 2.828148 2.880193 2.139049 0.000000 11 C 3.943815 4.221238 4.303824 2.690347 1.541845 12 H 4.322465 4.827833 4.565527 3.139738 2.202153 13 H 4.182489 4.381098 4.778846 2.441019 2.189302 14 H 4.766131 4.896308 5.027538 3.666947 2.177034 15 C 3.044056 2.660390 3.439451 2.714381 1.541774 16 H 3.284868 2.797919 3.962228 2.459577 2.190267 17 H 2.787619 2.147068 3.030135 3.191970 2.201076 18 H 4.086071 3.696205 4.349018 3.676043 2.176496 19 C 3.173140 3.489926 2.864242 3.485747 1.539831 20 H 3.581076 4.159721 3.173815 3.831427 2.196444 21 H 4.153414 4.295216 3.857294 4.296551 2.172634 22 H 2.868719 3.093366 2.277382 3.833280 2.195970 23 H 2.784411 3.790660 2.616723 3.049881 2.880845 24 H 3.469251 4.322405 3.793293 2.488745 2.824171 25 H 3.344262 4.157530 4.022806 2.570591 4.257782 26 H 3.931324 4.963760 4.167602 3.745387 4.770526 27 H 2.792672 3.771835 2.624208 3.985357 4.693196 28 O 3.758828 4.523870 4.103912 4.372291 5.831911 29 H 4.475388 5.334835 4.721440 4.952472 6.337421 30 H 2.170044 2.474483 3.065984 2.580893 4.265721 31 H 2.174139 2.482078 2.476733 3.752713 4.778446 11 12 13 14 15 11 C 0.000000 12 H 1.091223 0.000000 13 H 1.093952 1.767282 0.000000 14 H 1.093212 1.758644 1.765290 0.000000 15 C 2.484673 3.461798 2.766726 2.673850 0.000000 16 H 2.780093 3.807570 2.614152 3.075681 1.093952 17 H 3.460028 4.341576 3.800873 3.667006 1.091165 18 H 2.662025 3.665667 3.038859 2.383854 1.093176 19 C 2.503831 2.748860 3.471230 2.760004 2.502663 20 H 2.766632 2.561935 3.772034 3.132781 3.474656 21 H 2.728992 3.056316 3.748086 2.531457 2.713714 22 H 3.475840 3.775607 4.342046 3.760602 2.778435 23 H 3.481189 3.084181 4.032316 4.371802 4.292475 24 H 2.683756 2.134358 2.882146 3.705202 4.234908 25 H 4.545931 4.392077 4.304315 5.638304 5.213187 26 H 5.071647 4.599675 5.150121 6.122216 6.024739 27 H 5.670017 5.515460 5.963095 6.628678 5.649040 28 O 6.631139 6.547377 6.589390 7.683395 6.599385 29 H 7.011260 6.782335 6.995954 8.077304 7.256195 30 H 5.206320 5.531424 5.015032 6.165731 4.554203 31 H 6.027097 6.309245 6.117931 6.908473 5.061465 16 17 18 19 20 16 H 0.000000 17 H 1.767341 0.000000 18 H 1.765191 1.758910 0.000000 19 C 3.470508 2.734554 2.770262 0.000000 20 H 4.342563 3.770091 3.760166 1.092122 0.000000 21 H 3.742079 3.013675 2.528782 1.093413 1.760070 22 H 3.774103 2.561916 3.169034 1.092157 1.767182 23 H 4.774634 4.534618 5.022439 2.834803 2.275363 24 H 4.419401 4.834682 4.901238 3.442608 3.028140 25 H 5.024208 5.554248 6.163736 5.168110 5.009744 26 H 6.122326 6.307174 6.902749 5.202266 4.708921 27 H 5.926252 5.487958 6.616797 4.796126 4.546660 28 O 6.538558 6.507731 7.657507 6.370012 6.232019 29 H 7.236913 7.233926 8.283451 6.791723 6.505762 30 H 4.280087 4.433732 5.644581 5.189523 5.475933 31 H 5.098764 4.609164 6.121331 5.234145 5.497495 21 22 23 24 25 21 H 0.000000 22 H 1.760363 0.000000 23 H 3.846601 3.087792 0.000000 24 H 4.270233 4.087158 1.751884 0.000000 25 H 6.150480 5.434357 3.066160 2.481419 0.000000 26 H 6.214827 5.428331 2.473022 2.473909 1.760718 27 H 5.882763 4.500624 2.621684 3.777291 3.045380 28 O 7.455986 6.183159 4.145416 4.597955 2.649483 29 H 7.879524 6.668999 4.297246 4.718003 2.871536 30 H 6.163498 5.026276 4.022740 4.171425 2.591793 31 H 6.233059 4.730771 4.159341 4.967365 3.765589 26 27 28 29 30 26 H 0.000000 27 H 2.469921 0.000000 28 O 2.744156 2.071947 0.000000 29 H 2.487462 2.343193 0.963681 0.000000 30 H 3.770126 3.038368 2.572404 3.457778 0.000000 31 H 4.283841 2.452709 2.617768 3.508645 1.757193 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761562 1.259656 -0.187042 2 6 0 -2.475768 0.008485 0.300189 3 6 0 -1.763195 -1.245827 -0.199091 4 6 0 -0.280243 -1.252561 0.198003 5 6 0 0.458091 0.001630 -0.309935 6 6 0 -0.277503 1.255333 0.203430 7 1 0 0.187266 2.161974 -0.186871 8 1 0 -0.194180 1.309368 1.294910 9 1 0 0.360606 0.004604 -1.405148 10 6 0 1.999944 -0.003287 -0.031088 11 6 0 2.647391 -1.228645 -0.706807 12 1 0 2.317162 -2.169941 -0.264450 13 1 0 2.416052 -1.258918 -1.775590 14 1 0 3.734994 -1.186612 -0.604517 15 6 0 2.646262 1.255230 -0.643849 16 1 0 2.395037 1.354168 -1.703957 17 1 0 2.333746 2.169739 -0.137246 18 1 0 3.735087 1.196927 -0.565782 19 6 0 2.325911 -0.040139 1.473394 20 1 0 1.942561 -0.943189 1.953265 21 1 0 3.409048 -0.027864 1.622441 22 1 0 1.915439 0.823122 2.001692 23 1 0 -0.203241 -1.307334 1.289785 24 1 0 0.184106 -2.160429 -0.190516 25 1 0 -1.860676 -1.284006 -1.289693 26 1 0 -2.259264 -2.139941 0.196454 27 1 0 -2.469443 0.006138 1.400896 28 8 0 -3.829921 0.081857 -0.159979 29 1 0 -4.295711 -0.713512 0.121286 30 1 0 -1.863432 1.307754 -1.276832 31 1 0 -2.261751 2.143853 0.216489 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2391380 0.5948537 0.5400884 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.9528857678 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.11D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402052/Gau-3047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000113 -0.000015 0.000002 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) = -468.489487467 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0047 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 0.000012527 0.000031144 -0.000022823 2 6 -0.000033296 -0.000065816 0.000017498 3 6 0.000027290 0.000024434 -0.000009573 4 6 -0.000021534 -0.000017434 0.000015810 5 6 -0.000012811 -0.000032902 -0.000000783 6 6 -0.000004841 -0.000005356 -0.000002219 7 1 0.000003418 0.000004486 -0.000007420 8 1 -0.000000125 0.000011561 0.000000719 9 1 0.000004974 0.000001134 -0.000004938 10 6 0.000015320 0.000013826 -0.000009699 11 6 0.000029755 0.000000884 0.000021144 12 1 -0.000008094 -0.000008911 -0.000004031 13 1 -0.000006886 -0.000008060 -0.000009280 14 1 -0.000006053 0.000000497 -0.000007626 15 6 -0.000010301 0.000005932 -0.000035001 16 1 -0.000000614 -0.000006394 0.000003474 17 1 -0.000005675 -0.000002757 0.000012100 18 1 0.000005196 -0.000000679 0.000009449 19 6 -0.000016462 0.000032573 0.000012799 20 1 0.000005903 -0.000010814 0.000003339 21 1 0.000006783 -0.000005768 -0.000005774 22 1 -0.000003371 -0.000010720 -0.000000917 23 1 0.000001025 0.000011609 -0.000001956 24 1 0.000007879 0.000005402 -0.000003373 25 1 -0.000005525 -0.000006645 0.000000404 26 1 -0.000001152 -0.000003022 0.000008052 27 1 0.000003914 0.000006644 0.000007002 28 8 0.000032463 0.000040853 -0.000010606 29 1 -0.000012287 -0.000004585 0.000012464 30 1 -0.000000071 -0.000001690 0.000004815 31 1 -0.000007350 0.000000575 0.000006949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065816 RMS 0.000015078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038179 RMS 0.000006423 Search for a local minimum. Step number 9 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.90D-07 DEPred=-2.49D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.72D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00231 0.00260 0.00313 0.00359 Eigenvalues --- 0.00473 0.00478 0.00591 0.01808 0.01896 Eigenvalues --- 0.03354 0.03640 0.03845 0.04360 0.04564 Eigenvalues --- 0.04701 0.04745 0.04835 0.04958 0.04989 Eigenvalues --- 0.05239 0.05268 0.05307 0.05431 0.05490 Eigenvalues --- 0.05499 0.05501 0.05665 0.05922 0.06144 Eigenvalues --- 0.06383 0.07691 0.07985 0.08172 0.08263 Eigenvalues --- 0.08563 0.08876 0.09283 0.12188 0.13422 Eigenvalues --- 0.14395 0.14893 0.15395 0.15904 0.15982 Eigenvalues --- 0.15998 0.16000 0.16000 0.16014 0.16019 Eigenvalues --- 0.16046 0.16258 0.16980 0.17154 0.19912 Eigenvalues --- 0.22011 0.25865 0.27021 0.27476 0.27601 Eigenvalues --- 0.28014 0.28117 0.28328 0.29026 0.29190 Eigenvalues --- 0.30022 0.31640 0.31881 0.31912 0.31932 Eigenvalues --- 0.31973 0.32044 0.32135 0.32154 0.32180 Eigenvalues --- 0.32184 0.32186 0.32190 0.32250 0.32286 Eigenvalues --- 0.32308 0.32321 0.32579 0.32933 0.34146 Eigenvalues --- 0.38707 0.59123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.99820495D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04889 -0.00858 -0.05122 -0.02264 0.03355 Iteration 1 RMS(Cart)= 0.00077303 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87395 0.00002 -0.00002 0.00009 0.00007 2.87401 R2 2.89993 -0.00001 0.00002 -0.00001 0.00001 2.89994 R3 2.07038 0.00000 0.00000 0.00000 -0.00001 2.07037 R4 2.06563 0.00000 -0.00001 0.00001 0.00000 2.06563 R5 2.88475 0.00001 0.00006 0.00004 0.00009 2.88485 R6 2.08007 0.00000 0.00000 0.00003 0.00003 2.08011 R7 2.70625 -0.00004 -0.00012 -0.00016 -0.00028 2.70597 R8 2.90113 -0.00001 -0.00002 -0.00008 -0.00010 2.90103 R9 2.07041 0.00000 -0.00001 0.00000 -0.00001 2.07041 R10 2.07180 0.00001 -0.00002 0.00003 0.00001 2.07181 R11 2.91296 0.00001 0.00001 0.00003 0.00004 2.91300 R12 2.07088 0.00001 -0.00001 0.00002 0.00001 2.07089 R13 2.06213 0.00001 -0.00001 0.00000 0.00000 2.06213 R14 2.91313 -0.00001 0.00000 -0.00001 -0.00001 2.91312 R15 2.07784 0.00000 -0.00001 0.00001 0.00000 2.07784 R16 2.96096 0.00001 -0.00006 0.00005 -0.00001 2.96095 R17 2.06174 0.00001 -0.00001 0.00001 0.00000 2.06174 R18 2.07112 0.00001 -0.00001 0.00001 0.00000 2.07112 R19 2.91367 0.00001 0.00000 0.00002 0.00002 2.91369 R20 2.91353 0.00001 0.00000 0.00002 0.00003 2.91356 R21 2.90986 0.00001 0.00001 0.00004 0.00005 2.90991 R22 2.06211 0.00000 0.00000 -0.00002 -0.00003 2.06209 R23 2.06727 0.00000 -0.00001 0.00001 0.00000 2.06727 R24 2.06587 0.00000 -0.00001 0.00000 -0.00001 2.06586 R25 2.06727 0.00001 -0.00001 0.00001 0.00000 2.06727 R26 2.06200 0.00000 0.00000 -0.00002 -0.00002 2.06198 R27 2.06580 0.00000 -0.00001 -0.00001 -0.00002 2.06579 R28 2.06381 0.00000 -0.00001 -0.00001 -0.00001 2.06380 R29 2.06625 0.00000 -0.00001 0.00000 -0.00001 2.06624 R30 2.06388 0.00000 -0.00001 0.00000 -0.00001 2.06387 R31 1.82109 0.00001 0.00000 0.00002 0.00002 1.82111 A1 1.95015 0.00001 0.00000 0.00011 0.00010 1.95026 A2 1.88717 -0.00001 0.00003 -0.00006 -0.00003 1.88714 A3 1.90955 -0.00001 0.00003 -0.00004 -0.00001 1.90953 A4 1.92106 0.00000 -0.00001 -0.00004 -0.00005 1.92101 A5 1.92930 0.00000 -0.00004 0.00003 -0.00001 1.92930 A6 1.86414 0.00000 0.00000 0.00000 0.00000 1.86413 A7 1.93049 0.00000 -0.00002 0.00001 -0.00001 1.93048 A8 1.89592 0.00000 -0.00002 -0.00003 -0.00005 1.89587 A9 1.87441 0.00001 0.00000 0.00006 0.00006 1.87446 A10 1.89930 0.00000 -0.00004 -0.00010 -0.00014 1.89916 A11 1.95885 0.00000 -0.00002 0.00004 0.00003 1.95888 A12 1.90378 0.00000 0.00009 0.00003 0.00011 1.90389 A13 1.94970 0.00000 0.00003 -0.00006 -0.00003 1.94968 A14 1.88880 0.00000 -0.00002 -0.00002 -0.00005 1.88875 A15 1.91866 0.00000 -0.00003 -0.00002 -0.00005 1.91861 A16 1.92119 0.00000 0.00001 0.00007 0.00008 1.92127 A17 1.91790 0.00000 0.00002 0.00004 0.00006 1.91796 A18 1.86550 0.00000 -0.00001 0.00000 -0.00002 1.86548 A19 1.95398 0.00000 -0.00001 0.00003 0.00002 1.95400 A20 1.90264 0.00001 0.00000 0.00004 0.00004 1.90268 A21 1.89927 0.00000 0.00001 0.00005 0.00006 1.89933 A22 1.91272 0.00000 0.00000 -0.00005 -0.00005 1.91267 A23 1.93454 0.00000 0.00000 -0.00004 -0.00003 1.93451 A24 1.85795 0.00000 -0.00001 -0.00003 -0.00003 1.85792 A25 1.90013 0.00001 0.00000 -0.00004 -0.00004 1.90009 A26 1.86288 0.00000 -0.00002 0.00011 0.00009 1.86297 A27 1.99340 -0.00001 0.00002 -0.00012 -0.00009 1.99331 A28 1.86210 0.00000 -0.00001 0.00004 0.00003 1.86213 A29 1.99637 0.00000 -0.00002 0.00001 -0.00001 1.99636 A30 1.83850 0.00000 0.00002 0.00002 0.00004 1.83854 A31 1.95954 -0.00001 0.00002 -0.00002 -0.00001 1.95953 A32 1.89505 0.00001 -0.00002 0.00001 0.00000 1.89505 A33 1.90370 0.00000 -0.00002 0.00003 0.00002 1.90372 A34 1.93202 0.00000 0.00000 -0.00002 -0.00002 1.93200 A35 1.91289 0.00000 0.00001 0.00000 0.00000 1.91290 A36 1.85762 0.00000 0.00000 0.00000 0.00000 1.85762 A37 1.91528 0.00000 0.00001 -0.00005 -0.00004 1.91524 A38 1.91688 0.00000 0.00000 0.00006 0.00006 1.91694 A39 1.96304 -0.00001 -0.00001 -0.00007 -0.00008 1.96297 A40 1.87393 0.00000 0.00002 0.00000 0.00002 1.87396 A41 1.89682 0.00001 -0.00001 0.00005 0.00004 1.89686 A42 1.89559 0.00000 -0.00001 0.00001 0.00001 1.89559 A43 1.96147 -0.00001 0.00001 -0.00002 -0.00002 1.96145 A44 1.94053 -0.00001 0.00001 -0.00010 -0.00009 1.94044 A45 1.92431 -0.00001 0.00000 -0.00002 -0.00002 1.92429 A46 1.88408 0.00001 -0.00002 0.00003 0.00001 1.88409 A47 1.87162 0.00001 0.00001 0.00009 0.00009 1.87171 A48 1.87849 0.00001 0.00000 0.00004 0.00004 1.87853 A49 1.94196 -0.00001 0.00001 -0.00003 -0.00003 1.94193 A50 1.96010 -0.00001 0.00001 -0.00007 -0.00006 1.96004 A51 1.92369 -0.00001 0.00000 -0.00005 -0.00005 1.92364 A52 1.88425 0.00001 -0.00002 0.00004 0.00002 1.88426 A53 1.87839 0.00001 0.00000 0.00003 0.00002 1.87841 A54 1.87215 0.00001 0.00000 0.00010 0.00010 1.87225 A55 1.95497 -0.00001 0.00001 -0.00007 -0.00006 1.95491 A56 1.92050 -0.00001 -0.00001 -0.00003 -0.00004 1.92046 A57 1.95426 -0.00001 0.00001 -0.00007 -0.00006 1.95420 A58 1.87245 0.00001 0.00000 0.00007 0.00007 1.87252 A59 1.88505 0.00001 -0.00001 0.00005 0.00004 1.88510 A60 1.87286 0.00001 0.00000 0.00007 0.00007 1.87293 A61 1.89755 0.00002 0.00004 0.00012 0.00016 1.89771 D1 -0.95689 0.00000 0.00002 0.00017 0.00019 -0.95670 D2 1.12656 0.00000 -0.00004 0.00003 -0.00002 1.12655 D3 -3.09985 0.00000 0.00005 0.00007 0.00012 -3.09973 D4 1.15983 0.00000 0.00002 0.00014 0.00017 1.16000 D5 -3.03990 0.00000 -0.00004 0.00000 -0.00004 -3.03994 D6 -0.98312 0.00000 0.00005 0.00005 0.00010 -0.98302 D7 -3.09926 0.00000 0.00005 0.00008 0.00014 -3.09912 D8 -1.01580 -0.00001 -0.00001 -0.00006 -0.00007 -1.01587 D9 1.04097 0.00000 0.00008 -0.00001 0.00007 1.04104 D10 0.98023 0.00000 0.00001 -0.00016 -0.00014 0.98009 D11 3.12215 0.00000 0.00002 -0.00019 -0.00017 3.12198 D12 -1.14351 0.00000 0.00000 -0.00016 -0.00016 -1.14367 D13 -1.11675 0.00000 -0.00001 -0.00012 -0.00013 -1.11688 D14 1.02517 0.00000 -0.00001 -0.00015 -0.00016 1.02502 D15 3.04270 0.00000 -0.00002 -0.00013 -0.00015 3.04255 D16 3.11129 0.00000 0.00002 -0.00011 -0.00009 3.11120 D17 -1.02997 0.00000 0.00002 -0.00014 -0.00012 -1.03009 D18 0.98756 0.00000 0.00001 -0.00012 -0.00011 0.98745 D19 0.96194 -0.00001 -0.00001 -0.00008 -0.00008 0.96186 D20 -1.15574 -0.00001 -0.00003 -0.00011 -0.00014 -1.15588 D21 3.09588 0.00000 0.00001 -0.00008 -0.00006 3.09582 D22 -1.11947 0.00000 0.00004 0.00002 0.00007 -1.11940 D23 3.04603 0.00000 0.00002 -0.00001 0.00001 3.04604 D24 1.01447 0.00000 0.00007 0.00002 0.00009 1.01455 D25 3.05494 0.00000 -0.00003 0.00004 0.00000 3.05494 D26 0.93725 0.00000 -0.00005 0.00000 -0.00005 0.93720 D27 -1.09431 0.00000 -0.00001 0.00003 0.00002 -1.09429 D28 3.11873 0.00000 0.00131 -0.00027 0.00104 3.11977 D29 0.99339 0.00000 0.00134 -0.00035 0.00099 0.99438 D30 -1.11280 0.00001 0.00134 -0.00026 0.00108 -1.11172 D31 -0.98628 0.00000 0.00001 -0.00015 -0.00014 -0.98642 D32 1.13287 0.00000 0.00001 -0.00018 -0.00016 1.13271 D33 -3.13066 0.00000 0.00001 -0.00016 -0.00015 -3.13081 D34 1.11253 0.00000 0.00002 -0.00018 -0.00016 1.11237 D35 -3.05150 0.00000 0.00002 -0.00020 -0.00019 -3.05169 D36 -1.03185 0.00000 0.00001 -0.00018 -0.00017 -1.03202 D37 -3.12066 0.00000 0.00002 -0.00011 -0.00009 -3.12075 D38 -1.00151 0.00000 0.00002 -0.00014 -0.00012 -1.00163 D39 1.01815 0.00000 0.00002 -0.00012 -0.00010 1.01804 D40 0.96564 0.00001 -0.00002 0.00020 0.00018 0.96582 D41 -1.03827 0.00000 0.00000 0.00011 0.00011 -1.03815 D42 -3.06252 0.00000 -0.00002 0.00008 0.00006 -3.06246 D43 -1.14769 0.00000 -0.00002 0.00017 0.00015 -1.14754 D44 3.13158 0.00000 0.00000 0.00008 0.00008 3.13167 D45 1.10733 0.00000 -0.00002 0.00005 0.00003 1.10736 D46 3.08990 0.00001 -0.00002 0.00025 0.00024 3.09014 D47 1.08598 0.00000 0.00000 0.00017 0.00017 1.08616 D48 -0.93827 0.00000 -0.00002 0.00014 0.00012 -0.93815 D49 -0.96355 0.00000 -0.00001 0.00002 0.00002 -0.96353 D50 -3.08446 -0.00001 0.00000 0.00004 0.00004 -3.08442 D51 1.15493 0.00000 -0.00001 0.00005 0.00004 1.15497 D52 1.04087 0.00001 -0.00004 0.00015 0.00012 1.04099 D53 -1.08004 0.00000 -0.00003 0.00017 0.00013 -1.07990 D54 -3.12384 0.00001 -0.00004 0.00018 0.00014 -3.12370 D55 3.06626 0.00001 -0.00002 0.00021 0.00018 3.06644 D56 0.94535 0.00000 -0.00002 0.00022 0.00020 0.94556 D57 -1.09845 0.00001 -0.00003 0.00023 0.00021 -1.09824 D58 1.03320 0.00000 -0.00017 0.00128 0.00111 1.03431 D59 3.08934 0.00000 -0.00014 0.00129 0.00115 3.09049 D60 -1.08055 0.00000 -0.00016 0.00130 0.00115 -1.07940 D61 -3.04420 0.00000 -0.00016 0.00113 0.00097 -3.04323 D62 -0.98805 0.00000 -0.00013 0.00114 0.00100 -0.98705 D63 1.12524 0.00000 -0.00015 0.00115 0.00100 1.12624 D64 -1.00519 0.00000 -0.00017 0.00120 0.00103 -1.00416 D65 1.05096 0.00000 -0.00014 0.00121 0.00107 1.05203 D66 -3.11893 0.00000 -0.00016 0.00122 0.00107 -3.11787 D67 -1.15500 0.00001 0.00001 0.00090 0.00090 -1.15409 D68 0.95921 0.00000 0.00000 0.00084 0.00084 0.96005 D69 3.04123 0.00000 0.00000 0.00082 0.00082 3.04204 D70 3.04550 0.00001 -0.00001 0.00085 0.00085 3.04634 D71 -1.12348 0.00000 -0.00002 0.00080 0.00078 -1.12270 D72 0.95853 0.00000 -0.00001 0.00077 0.00076 0.95929 D73 0.99818 0.00000 0.00000 0.00081 0.00081 0.99898 D74 3.11239 0.00000 -0.00001 0.00076 0.00074 3.11313 D75 -1.08879 0.00000 -0.00001 0.00073 0.00072 -1.08807 D76 -0.93332 0.00000 -0.00015 0.00048 0.00034 -0.93298 D77 1.18117 0.00000 -0.00016 0.00045 0.00030 1.18147 D78 -3.01571 0.00000 -0.00014 0.00050 0.00036 -3.01535 D79 1.14835 0.00000 -0.00012 0.00045 0.00033 1.14868 D80 -3.02035 -0.00001 -0.00014 0.00043 0.00029 -3.02006 D81 -0.93404 0.00000 -0.00012 0.00047 0.00035 -0.93369 D82 -3.08671 0.00001 -0.00013 0.00052 0.00039 -3.08632 D83 -0.97222 0.00000 -0.00014 0.00049 0.00035 -0.97187 D84 1.11408 0.00001 -0.00013 0.00053 0.00041 1.11449 D85 1.07457 0.00000 -0.00002 0.00054 0.00052 1.07508 D86 -3.12741 0.00000 -0.00002 0.00056 0.00054 -3.12688 D87 -1.04615 0.00000 -0.00001 0.00057 0.00055 -1.04559 D88 -1.04971 0.00000 -0.00002 0.00062 0.00060 -1.04912 D89 1.03149 0.00000 -0.00002 0.00063 0.00062 1.03211 D90 3.11276 0.00001 -0.00001 0.00065 0.00063 3.11339 D91 -3.08318 0.00000 -0.00004 0.00058 0.00054 -3.08263 D92 -1.00197 0.00000 -0.00003 0.00060 0.00056 -1.00141 D93 1.07929 0.00000 -0.00003 0.00061 0.00058 1.07988 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003360 0.001800 NO RMS Displacement 0.000773 0.001200 YES Predicted change in Energy=-5.683408D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005168 0.010768 0.010273 2 6 0 0.000903 0.001171 1.531099 3 6 0 1.427751 0.037286 2.072667 4 6 0 2.215287 1.232926 1.518645 5 6 0 2.244146 1.239780 -0.022563 6 6 0 0.795564 1.201583 -0.548447 7 1 0 0.782233 1.147152 -1.638033 8 1 0 0.281645 2.131102 -0.278118 9 1 0 2.718364 0.298118 -0.334637 10 6 0 3.128046 2.374740 -0.643581 11 6 0 4.582735 2.228577 -0.153843 12 1 0 4.679537 2.403204 0.918945 13 1 0 4.973920 1.229987 -0.369532 14 1 0 5.226844 2.952859 -0.659444 15 6 0 3.144183 2.243793 -2.179712 16 1 0 3.444271 1.238314 -2.489059 17 1 0 2.170202 2.455749 -2.623617 18 1 0 3.858282 2.949899 -2.611560 19 6 0 2.622784 3.782040 -0.275653 20 1 0 2.645061 3.956020 0.802286 21 1 0 3.257539 4.541332 -0.740519 22 1 0 1.602148 3.953802 -0.624362 23 1 0 1.758435 2.160517 1.881676 24 1 0 3.227402 1.206981 1.925753 25 1 0 1.922939 -0.900062 1.796019 26 1 0 1.410746 0.077169 3.168164 27 1 0 -0.536483 0.893551 1.886786 28 8 0 -0.708153 -1.170273 1.949911 29 1 0 -0.705456 -1.205885 2.912941 30 1 0 0.448176 -0.929803 -0.335262 31 1 0 -1.024666 0.028336 -0.355741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520863 0.000000 3 C 2.505577 1.526595 0.000000 4 C 2.941681 2.533944 1.535157 0.000000 5 C 2.554324 2.996691 2.549997 1.541494 0.000000 6 C 1.534580 2.529227 2.936918 2.507881 1.541558 7 H 2.147583 3.459357 3.926550 3.467798 2.180713 8 H 2.157643 2.808681 3.350196 2.788199 2.170523 9 H 2.750085 3.309644 2.743871 2.135792 1.099546 10 C 3.970927 4.487994 3.966446 2.609998 1.566868 11 C 5.089178 5.365962 4.439935 3.064856 2.542430 12 H 5.329087 5.294725 4.183630 2.793156 2.858518 13 H 5.130229 5.463816 4.467906 3.342944 2.751754 14 H 6.030782 6.389163 5.513448 4.095329 3.498106 15 C 4.431236 5.355342 5.088963 3.944940 2.543895 16 H 4.425037 5.435897 5.130123 4.191911 2.742973 17 H 4.195556 5.290793 5.334350 4.319221 2.872200 18 H 5.509900 6.382476 6.027668 4.765084 3.497549 19 C 4.599583 4.943034 4.578853 3.143811 2.582732 20 H 4.812622 4.812855 4.295601 2.848353 2.866891 21 H 5.627399 6.031500 5.616812 4.139525 3.527417 22 H 4.301235 4.778419 4.758516 3.517327 2.853110 23 H 3.346269 2.806171 2.157299 1.095870 2.170207 24 H 3.934817 3.466991 2.151398 1.091231 2.182614 25 H 2.774229 2.139304 1.095612 2.170723 2.826542 26 H 3.457215 2.161808 1.096354 2.168864 3.496707 27 H 2.143360 1.100746 2.150804 2.796953 3.390780 28 O 2.380311 1.431937 2.456695 3.808918 4.291279 29 H 3.226563 1.966065 2.608085 4.052481 4.826864 30 H 1.095593 2.133089 2.773616 3.352171 2.833793 31 H 1.093083 2.147718 3.451317 3.932131 3.501961 6 7 8 9 10 6 C 0.000000 7 H 1.091026 0.000000 8 H 1.095990 1.751604 0.000000 9 H 2.135211 2.483607 3.049692 0.000000 10 C 2.612627 2.828205 2.880091 2.139076 0.000000 11 C 3.943741 4.220914 4.303989 2.689840 1.541858 12 H 4.322312 4.827503 4.566011 3.138321 2.202140 13 H 4.182281 4.380205 4.778892 2.440723 2.189249 14 H 4.766082 4.896200 5.027493 3.666828 2.177022 15 C 3.043557 2.659858 3.438442 2.715009 1.541787 16 H 3.283743 2.796247 3.960748 2.460171 2.190263 17 H 2.787274 2.147152 3.028764 3.193006 2.201039 18 H 4.085742 3.695907 4.348300 3.676375 2.176464 19 C 3.173627 3.490894 2.864705 3.485733 1.539855 20 H 3.582184 4.161133 3.175427 3.831216 2.196418 21 H 4.153569 4.295710 3.857327 4.296547 2.172622 22 H 2.868980 3.094684 2.277246 3.833263 2.195944 23 H 2.784272 3.790545 2.616578 3.049924 2.880737 24 H 3.469227 4.322384 3.793222 2.488879 2.824006 25 H 3.344310 4.157524 4.022914 2.570609 4.257729 26 H 3.931406 4.963811 4.167777 3.745437 4.770466 27 H 2.792776 3.771960 2.624438 3.985385 4.693128 28 O 3.758811 4.523832 4.104009 4.372225 5.831787 29 H 4.475508 5.334920 4.721515 4.952911 6.337622 30 H 2.170008 2.474379 3.065964 2.580997 4.265767 31 H 2.174139 2.482118 2.476711 3.752799 4.778439 11 12 13 14 15 11 C 0.000000 12 H 1.091210 0.000000 13 H 1.093952 1.767278 0.000000 14 H 1.093204 1.758687 1.765307 0.000000 15 C 2.484715 3.461850 2.766314 2.674223 0.000000 16 H 2.780280 3.807537 2.613865 3.076479 1.093954 17 H 3.460015 4.341575 3.800556 3.667172 1.091153 18 H 2.661862 3.665761 3.037999 2.384057 1.093168 19 C 2.503895 2.749270 3.471257 2.759704 2.502699 20 H 2.766373 2.562019 3.772002 3.131867 3.474645 21 H 2.729316 3.057367 3.748146 2.531399 2.713450 22 H 3.475872 3.775775 4.341999 3.760524 2.778690 23 H 3.482045 3.085221 4.034001 4.372066 4.292098 24 H 2.684270 2.133848 2.884301 3.705281 4.235180 25 H 4.545862 4.390861 4.305253 5.638270 5.213607 26 H 5.072060 4.599393 5.151746 6.122318 6.024852 27 H 5.670349 5.515672 5.963950 6.628724 5.648617 28 O 6.631097 6.546742 6.589917 7.683303 6.599252 29 H 7.011822 6.782307 6.997386 8.077702 7.256384 30 H 5.206040 5.530496 5.014801 6.165698 4.554357 31 H 6.027003 6.308942 6.117776 6.908433 5.061069 16 17 18 19 20 16 H 0.000000 17 H 1.767344 0.000000 18 H 1.765201 1.758961 0.000000 19 C 3.470525 2.734377 2.770447 0.000000 20 H 4.342535 3.770029 3.760124 1.092116 0.000000 21 H 3.741949 3.012974 2.528704 1.093407 1.760105 22 H 3.774173 2.562005 3.169687 1.092153 1.767201 23 H 4.774497 4.533694 5.022116 2.833815 2.274867 24 H 4.420246 4.834653 4.901325 3.441319 3.026303 25 H 5.024838 5.554799 6.163968 5.167561 5.009041 26 H 6.122715 6.307071 6.902769 5.201440 4.708120 27 H 5.925646 5.487290 6.616468 4.795882 4.547205 28 O 6.538223 6.507698 7.657360 6.369747 6.232172 29 H 7.237122 7.233979 8.283620 6.791444 6.505850 30 H 4.279738 4.434401 5.644683 5.189792 5.476457 31 H 5.097694 4.608989 6.121065 5.234558 5.498602 21 22 23 24 25 21 H 0.000000 22 H 1.760399 0.000000 23 H 3.845972 3.085535 0.000000 24 H 4.269404 4.085286 1.751867 0.000000 25 H 6.150118 5.433336 3.066193 2.481549 0.000000 26 H 6.214274 5.426617 2.473111 2.473923 1.760710 27 H 5.882486 4.499416 2.621426 3.777114 3.045331 28 O 7.455706 6.182274 4.145222 4.597881 2.649404 29 H 7.879315 6.667827 4.297316 4.718457 2.872194 30 H 6.163609 5.026413 4.022644 4.171587 2.591943 31 H 6.233175 4.730918 4.159071 4.967343 3.765682 26 27 28 29 30 26 H 0.000000 27 H 2.469841 0.000000 28 O 2.744082 2.071914 0.000000 29 H 2.487906 2.342900 0.963692 0.000000 30 H 3.770215 3.038367 2.572340 3.458021 0.000000 31 H 4.283867 2.452722 2.617799 3.508486 1.757189 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761556 1.259693 -0.186979 2 6 0 -2.475808 0.008453 0.300119 3 6 0 -1.763117 -1.245853 -0.199160 4 6 0 -0.280242 -1.252473 0.198010 5 6 0 0.458100 0.001697 -0.310038 6 6 0 -0.277457 1.255402 0.203364 7 1 0 0.187266 2.162027 -0.187021 8 1 0 -0.194019 1.309478 1.294835 9 1 0 0.360639 0.004678 -1.405253 10 6 0 1.999931 -0.003309 -0.031097 11 6 0 2.647522 -1.227926 -0.708048 12 1 0 2.316661 -2.169719 -0.267256 13 1 0 2.416884 -1.256581 -1.777027 14 1 0 3.735056 -1.186303 -0.604938 15 6 0 2.646207 1.255923 -0.642466 16 1 0 2.394780 1.356125 -1.702409 17 1 0 2.333766 2.169798 -0.134698 18 1 0 3.735032 1.197413 -0.564659 19 6 0 2.325697 -0.041699 1.473416 20 1 0 1.942825 -0.945563 1.952120 21 1 0 3.408802 -0.028887 1.622601 22 1 0 1.914538 0.820690 2.002596 23 1 0 -0.203258 -1.307079 1.289808 24 1 0 0.184220 -2.160355 -0.190333 25 1 0 -1.860618 -1.284007 -1.289758 26 1 0 -2.259209 -2.139972 0.196361 27 1 0 -2.469399 0.005990 1.400844 28 8 0 -3.829809 0.081779 -0.160043 29 1 0 -4.295954 -0.713156 0.121896 30 1 0 -1.863465 1.307902 -1.276756 31 1 0 -2.261738 2.143846 0.216659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2391171 0.5948706 0.5401018 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.9572905171 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.11D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402052/Gau-3047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000261 0.000010 -0.000005 Ang= -0.03 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) = -468.489487628 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0047 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 0.000013006 0.000022264 -0.000014518 2 6 0.000017921 0.000015488 0.000004153 3 6 -0.000001850 0.000005715 -0.000006650 4 6 -0.000005361 -0.000009890 0.000000030 5 6 -0.000018721 -0.000017897 0.000009817 6 6 -0.000005304 -0.000009960 0.000005851 7 1 0.000000072 0.000001269 -0.000006611 8 1 0.000000019 0.000010772 0.000000980 9 1 0.000002390 -0.000000152 -0.000002658 10 6 0.000011835 0.000016816 -0.000008707 11 6 0.000008569 -0.000005903 0.000006043 12 1 -0.000000902 -0.000003574 0.000000653 13 1 -0.000003249 -0.000006674 -0.000007471 14 1 0.000001069 0.000002617 -0.000005005 15 6 -0.000003354 0.000000743 -0.000009431 16 1 -0.000000227 -0.000005158 0.000000302 17 1 -0.000007411 0.000003214 0.000004483 18 1 0.000004312 0.000001309 0.000001643 19 6 -0.000004840 0.000010635 0.000005481 20 1 0.000006822 -0.000002207 0.000001475 21 1 0.000004221 0.000000950 -0.000003960 22 1 -0.000004536 -0.000003649 -0.000001445 23 1 -0.000000650 0.000001653 -0.000002275 24 1 0.000010598 0.000003770 0.000000876 25 1 0.000000792 -0.000005548 -0.000000619 26 1 0.000000723 -0.000001504 0.000004084 27 1 -0.000002115 -0.000001299 0.000003518 28 8 -0.000012290 -0.000019680 0.000010614 29 1 -0.000003300 0.000002034 -0.000001597 30 1 -0.000000542 -0.000005855 0.000003754 31 1 -0.000007697 -0.000000296 0.000007191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022264 RMS 0.000007424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025716 RMS 0.000003803 Search for a local minimum. Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.61D-07 DEPred=-5.68D-08 R= 2.84D+00 Trust test= 2.84D+00 RLast= 4.94D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00233 0.00255 0.00269 0.00347 Eigenvalues --- 0.00474 0.00477 0.00586 0.01776 0.01880 Eigenvalues --- 0.03481 0.03646 0.03859 0.04379 0.04658 Eigenvalues --- 0.04702 0.04776 0.04844 0.04981 0.05011 Eigenvalues --- 0.05238 0.05286 0.05312 0.05436 0.05460 Eigenvalues --- 0.05500 0.05502 0.05713 0.06037 0.06091 Eigenvalues --- 0.06412 0.07757 0.08095 0.08140 0.08263 Eigenvalues --- 0.08335 0.08870 0.09244 0.12194 0.13361 Eigenvalues --- 0.14438 0.14638 0.15092 0.15850 0.15981 Eigenvalues --- 0.16000 0.16000 0.16012 0.16014 0.16021 Eigenvalues --- 0.16043 0.16419 0.17053 0.17509 0.20225 Eigenvalues --- 0.22047 0.26908 0.26989 0.27510 0.27630 Eigenvalues --- 0.28125 0.28164 0.28371 0.28993 0.29168 Eigenvalues --- 0.30285 0.31629 0.31892 0.31913 0.31921 Eigenvalues --- 0.31975 0.32043 0.32150 0.32178 0.32184 Eigenvalues --- 0.32186 0.32187 0.32230 0.32275 0.32287 Eigenvalues --- 0.32319 0.32391 0.32686 0.32987 0.33762 Eigenvalues --- 0.45667 0.59458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.73434719D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.59401 -0.53971 -0.07625 0.01592 0.00604 Iteration 1 RMS(Cart)= 0.00123530 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87401 0.00001 0.00005 0.00001 0.00006 2.87407 R2 2.89994 -0.00001 0.00000 -0.00002 -0.00002 2.89992 R3 2.07037 0.00001 0.00000 0.00002 0.00001 2.07039 R4 2.06563 0.00000 0.00000 0.00001 0.00001 2.06564 R5 2.88485 0.00000 0.00005 0.00001 0.00006 2.88491 R6 2.08011 0.00000 0.00002 0.00001 0.00003 2.08013 R7 2.70597 0.00003 -0.00016 0.00000 -0.00016 2.70581 R8 2.90103 0.00000 -0.00007 -0.00002 -0.00008 2.90094 R9 2.07041 0.00000 0.00000 0.00001 0.00001 2.07042 R10 2.07181 0.00000 0.00001 0.00001 0.00001 2.07182 R11 2.91300 0.00000 0.00003 0.00001 0.00004 2.91304 R12 2.07089 0.00000 0.00001 -0.00001 0.00000 2.07089 R13 2.06213 0.00001 0.00000 0.00003 0.00002 2.06215 R14 2.91312 0.00000 0.00000 -0.00001 0.00000 2.91312 R15 2.07784 0.00000 0.00000 0.00000 0.00000 2.07784 R16 2.96095 0.00002 0.00004 0.00007 0.00010 2.96106 R17 2.06174 0.00001 0.00000 0.00001 0.00001 2.06175 R18 2.07112 0.00001 0.00000 0.00002 0.00002 2.07114 R19 2.91369 0.00001 0.00001 0.00002 0.00003 2.91372 R20 2.91356 0.00000 0.00002 0.00000 0.00002 2.91357 R21 2.90991 0.00001 0.00004 0.00003 0.00007 2.90997 R22 2.06209 0.00000 -0.00002 0.00001 -0.00001 2.06207 R23 2.06727 0.00000 0.00000 0.00001 0.00001 2.06728 R24 2.06586 0.00000 -0.00001 0.00001 0.00000 2.06586 R25 2.06727 0.00000 0.00000 0.00001 0.00001 2.06729 R26 2.06198 0.00000 -0.00002 0.00001 -0.00001 2.06197 R27 2.06579 0.00000 -0.00001 0.00000 0.00000 2.06578 R28 2.06380 0.00000 -0.00001 -0.00001 -0.00002 2.06378 R29 2.06624 0.00000 -0.00001 0.00001 0.00000 2.06624 R30 2.06387 0.00001 -0.00001 0.00002 0.00001 2.06388 R31 1.82111 0.00000 0.00001 -0.00001 0.00001 1.82112 A1 1.95026 0.00001 0.00007 0.00005 0.00013 1.95039 A2 1.88714 -0.00001 -0.00003 -0.00004 -0.00008 1.88706 A3 1.90953 -0.00001 -0.00002 -0.00005 -0.00007 1.90946 A4 1.92101 0.00000 -0.00003 0.00001 -0.00002 1.92099 A5 1.92930 0.00000 0.00001 0.00003 0.00004 1.92933 A6 1.86413 0.00000 0.00000 -0.00001 -0.00001 1.86413 A7 1.93048 0.00000 0.00000 -0.00001 -0.00001 1.93047 A8 1.89587 0.00000 -0.00002 -0.00001 -0.00003 1.89584 A9 1.87446 0.00000 0.00002 -0.00003 -0.00001 1.87445 A10 1.89916 0.00000 -0.00008 0.00001 -0.00007 1.89909 A11 1.95888 0.00000 0.00001 0.00004 0.00006 1.95893 A12 1.90389 0.00000 0.00007 0.00000 0.00007 1.90396 A13 1.94968 0.00000 -0.00002 -0.00004 -0.00006 1.94961 A14 1.88875 0.00000 -0.00004 0.00003 0.00000 1.88875 A15 1.91861 0.00000 -0.00003 -0.00002 -0.00005 1.91855 A16 1.92127 0.00000 0.00006 0.00002 0.00008 1.92135 A17 1.91796 0.00000 0.00004 0.00001 0.00005 1.91801 A18 1.86548 0.00000 -0.00001 0.00000 -0.00001 1.86547 A19 1.95400 0.00000 0.00001 0.00001 0.00002 1.95402 A20 1.90268 0.00000 0.00003 -0.00005 -0.00002 1.90266 A21 1.89933 0.00000 0.00004 0.00008 0.00012 1.89945 A22 1.91267 0.00000 -0.00004 -0.00007 -0.00010 1.91256 A23 1.93451 0.00000 -0.00002 0.00003 0.00001 1.93452 A24 1.85792 0.00000 -0.00002 -0.00001 -0.00003 1.85789 A25 1.90009 0.00000 -0.00003 0.00002 -0.00001 1.90007 A26 1.86297 0.00000 0.00005 0.00000 0.00005 1.86302 A27 1.99331 0.00000 -0.00006 0.00001 -0.00005 1.99326 A28 1.86213 0.00000 0.00002 -0.00004 -0.00002 1.86211 A29 1.99636 0.00000 0.00002 0.00004 0.00006 1.99642 A30 1.83854 0.00000 0.00001 -0.00004 -0.00003 1.83851 A31 1.95953 0.00000 0.00000 -0.00003 -0.00003 1.95950 A32 1.89505 0.00000 0.00000 -0.00003 -0.00004 1.89501 A33 1.90372 0.00000 0.00001 0.00007 0.00008 1.90380 A34 1.93200 0.00000 0.00000 -0.00002 -0.00002 1.93198 A35 1.91290 0.00000 0.00000 0.00001 0.00001 1.91291 A36 1.85762 0.00000 0.00000 0.00000 0.00000 1.85763 A37 1.91524 0.00000 -0.00003 -0.00006 -0.00009 1.91515 A38 1.91694 0.00000 0.00005 0.00000 0.00005 1.91699 A39 1.96297 0.00000 -0.00003 0.00004 0.00000 1.96297 A40 1.87396 0.00000 -0.00001 -0.00001 -0.00001 1.87394 A41 1.89686 0.00000 0.00002 0.00007 0.00008 1.89694 A42 1.89559 0.00000 0.00001 -0.00004 -0.00003 1.89556 A43 1.96145 0.00000 -0.00002 0.00002 0.00000 1.96145 A44 1.94044 -0.00001 -0.00007 -0.00006 -0.00013 1.94031 A45 1.92429 0.00000 -0.00002 0.00000 -0.00002 1.92427 A46 1.88409 0.00000 0.00001 0.00001 0.00002 1.88411 A47 1.87171 0.00000 0.00008 0.00001 0.00009 1.87180 A48 1.87853 0.00000 0.00003 0.00001 0.00004 1.87857 A49 1.94193 0.00000 -0.00003 0.00001 -0.00002 1.94191 A50 1.96004 -0.00001 -0.00004 -0.00005 -0.00008 1.95996 A51 1.92364 0.00000 -0.00004 -0.00002 -0.00006 1.92358 A52 1.88426 0.00001 0.00002 0.00003 0.00005 1.88431 A53 1.87841 0.00000 0.00002 0.00000 0.00002 1.87843 A54 1.87225 0.00001 0.00008 0.00003 0.00011 1.87236 A55 1.95491 0.00000 -0.00005 0.00001 -0.00004 1.95487 A56 1.92046 0.00000 -0.00003 -0.00001 -0.00005 1.92041 A57 1.95420 -0.00001 -0.00004 -0.00004 -0.00008 1.95412 A58 1.87252 0.00000 0.00005 0.00000 0.00005 1.87257 A59 1.88510 0.00001 0.00003 0.00004 0.00007 1.88516 A60 1.87293 0.00000 0.00005 0.00001 0.00006 1.87299 A61 1.89771 0.00000 0.00010 -0.00001 0.00009 1.89780 D1 -0.95670 0.00000 0.00014 0.00000 0.00014 -0.95657 D2 1.12655 0.00000 0.00003 0.00000 0.00003 1.12658 D3 -3.09973 0.00000 0.00011 -0.00003 0.00008 -3.09964 D4 1.16000 0.00000 0.00012 0.00002 0.00014 1.16014 D5 -3.03994 0.00000 0.00002 0.00002 0.00003 -3.03990 D6 -0.98302 0.00000 0.00010 -0.00001 0.00009 -0.98293 D7 -3.09912 0.00000 0.00009 -0.00004 0.00006 -3.09907 D8 -1.01587 0.00000 -0.00001 -0.00004 -0.00005 -1.01593 D9 1.04104 0.00000 0.00007 -0.00006 0.00000 1.04104 D10 0.98009 0.00000 -0.00010 -0.00006 -0.00016 0.97993 D11 3.12198 0.00000 -0.00011 -0.00012 -0.00024 3.12175 D12 -1.14367 0.00000 -0.00011 -0.00010 -0.00021 -1.14387 D13 -1.11688 0.00000 -0.00009 -0.00005 -0.00014 -1.11702 D14 1.02502 0.00000 -0.00010 -0.00011 -0.00021 1.02481 D15 3.04255 0.00000 -0.00009 -0.00009 -0.00018 3.04237 D16 3.11120 0.00000 -0.00007 -0.00006 -0.00014 3.11106 D17 -1.03009 0.00000 -0.00008 -0.00013 -0.00021 -1.03030 D18 0.98745 0.00000 -0.00008 -0.00011 -0.00018 0.98726 D19 0.96186 0.00000 -0.00007 0.00002 -0.00005 0.96181 D20 -1.15588 0.00000 -0.00011 0.00000 -0.00011 -1.15599 D21 3.09582 0.00000 -0.00005 -0.00001 -0.00006 3.09576 D22 -1.11940 0.00000 0.00000 0.00003 0.00004 -1.11937 D23 3.04604 0.00000 -0.00003 0.00001 -0.00002 3.04602 D24 1.01455 0.00000 0.00002 0.00000 0.00002 1.01458 D25 3.05494 0.00000 -0.00004 0.00000 -0.00004 3.05490 D26 0.93720 0.00000 -0.00007 -0.00003 -0.00010 0.93710 D27 -1.09429 0.00000 -0.00002 -0.00003 -0.00005 -1.09433 D28 3.11977 0.00000 0.00091 -0.00035 0.00056 3.12033 D29 0.99438 0.00000 0.00089 -0.00034 0.00055 0.99494 D30 -1.11172 0.00000 0.00093 -0.00037 0.00056 -1.11116 D31 -0.98642 0.00000 -0.00008 -0.00006 -0.00015 -0.98657 D32 1.13271 0.00000 -0.00010 -0.00018 -0.00028 1.13243 D33 -3.13081 0.00000 -0.00009 -0.00017 -0.00026 -3.13107 D34 1.11237 0.00000 -0.00010 -0.00003 -0.00014 1.11224 D35 -3.05169 0.00000 -0.00012 -0.00015 -0.00027 -3.05195 D36 -1.03202 0.00000 -0.00011 -0.00014 -0.00025 -1.03227 D37 -3.12075 0.00000 -0.00006 -0.00002 -0.00007 -3.12083 D38 -1.00163 0.00000 -0.00008 -0.00013 -0.00020 -1.00183 D39 1.01804 0.00000 -0.00006 -0.00012 -0.00018 1.01786 D40 0.96582 0.00000 0.00012 0.00005 0.00017 0.96599 D41 -1.03815 0.00000 0.00009 0.00008 0.00017 -1.03799 D42 -3.06246 0.00000 0.00007 0.00012 0.00019 -3.06227 D43 -1.14754 0.00000 0.00009 0.00015 0.00025 -1.14729 D44 3.13167 0.00000 0.00006 0.00019 0.00025 3.13192 D45 1.10736 0.00000 0.00005 0.00023 0.00028 1.10764 D46 3.09014 0.00000 0.00016 0.00018 0.00034 3.09047 D47 1.08616 0.00000 0.00012 0.00022 0.00034 1.08650 D48 -0.93815 0.00000 0.00011 0.00026 0.00037 -0.93778 D49 -0.96353 0.00000 0.00001 0.00005 0.00006 -0.96347 D50 -3.08442 0.00000 0.00002 0.00013 0.00015 -3.08427 D51 1.15497 0.00000 0.00002 0.00013 0.00015 1.15512 D52 1.04099 0.00000 0.00006 0.00005 0.00011 1.04109 D53 -1.07990 0.00000 0.00007 0.00012 0.00019 -1.07971 D54 -3.12370 0.00000 0.00007 0.00012 0.00019 -3.12350 D55 3.06644 0.00000 0.00010 -0.00001 0.00009 3.06654 D56 0.94556 0.00000 0.00011 0.00007 0.00018 0.94573 D57 -1.09824 0.00000 0.00011 0.00007 0.00018 -1.09806 D58 1.03431 0.00000 0.00059 0.00112 0.00171 1.03602 D59 3.09049 0.00000 0.00059 0.00108 0.00167 3.09216 D60 -1.07940 0.00000 0.00061 0.00105 0.00166 -1.07774 D61 -3.04323 0.00000 0.00051 0.00119 0.00170 -3.04153 D62 -0.98705 0.00000 0.00051 0.00115 0.00166 -0.98539 D63 1.12624 0.00000 0.00054 0.00112 0.00165 1.12789 D64 -1.00416 0.00000 0.00055 0.00114 0.00169 -1.00247 D65 1.05203 0.00000 0.00055 0.00110 0.00165 1.05368 D66 -3.11787 0.00000 0.00058 0.00107 0.00164 -3.11622 D67 -1.15409 0.00000 0.00049 0.00073 0.00122 -1.15287 D68 0.96005 0.00000 0.00045 0.00071 0.00116 0.96122 D69 3.04204 0.00000 0.00043 0.00069 0.00112 3.04316 D70 3.04634 0.00000 0.00046 0.00076 0.00122 3.04756 D71 -1.12270 0.00000 0.00042 0.00075 0.00116 -1.12153 D72 0.95929 0.00000 0.00039 0.00073 0.00112 0.96041 D73 0.99898 0.00000 0.00044 0.00078 0.00122 1.00021 D74 3.11313 0.00000 0.00040 0.00077 0.00117 3.11430 D75 -1.08807 0.00000 0.00037 0.00075 0.00112 -1.08695 D76 -0.93298 0.00000 0.00027 0.00059 0.00086 -0.93212 D77 1.18147 0.00000 0.00024 0.00060 0.00085 1.18231 D78 -3.01535 0.00000 0.00029 0.00060 0.00089 -3.01446 D79 1.14868 0.00000 0.00025 0.00052 0.00077 1.14945 D80 -3.02006 0.00000 0.00023 0.00053 0.00076 -3.01930 D81 -0.93369 0.00000 0.00028 0.00053 0.00081 -0.93289 D82 -3.08632 0.00000 0.00027 0.00057 0.00085 -3.08547 D83 -0.97187 0.00000 0.00025 0.00059 0.00083 -0.97104 D84 1.11449 0.00000 0.00030 0.00058 0.00088 1.11537 D85 1.07508 0.00000 0.00025 0.00106 0.00131 1.07639 D86 -3.12688 0.00000 0.00026 0.00105 0.00131 -3.12557 D87 -1.04559 0.00000 0.00027 0.00103 0.00130 -1.04429 D88 -1.04912 0.00000 0.00030 0.00106 0.00136 -1.04776 D89 1.03211 0.00000 0.00031 0.00105 0.00136 1.03347 D90 3.11339 0.00000 0.00032 0.00103 0.00135 3.11474 D91 -3.08263 0.00000 0.00029 0.00105 0.00134 -3.08129 D92 -1.00141 0.00000 0.00030 0.00104 0.00135 -1.00006 D93 1.07988 0.00000 0.00032 0.00102 0.00134 1.08122 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.005354 0.001800 NO RMS Displacement 0.001235 0.001200 NO Predicted change in Energy=-3.927683D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005767 0.009967 0.010025 2 6 0 0.000789 0.001022 1.530886 3 6 0 1.427399 0.038044 2.073108 4 6 0 2.214552 1.233768 1.518847 5 6 0 2.244265 1.239788 -0.022369 6 6 0 0.795985 1.200738 -0.549015 7 1 0 0.783291 1.145551 -1.638576 8 1 0 0.281593 2.130276 -0.279612 9 1 0 2.719014 0.298154 -0.333714 10 6 0 3.128150 2.374787 -0.643475 11 6 0 4.583092 2.227834 -0.154677 12 1 0 4.680419 2.400720 0.918337 13 1 0 4.974035 1.229538 -0.372182 14 1 0 5.226956 2.952876 -0.659504 15 6 0 3.143331 2.244551 -2.179685 16 1 0 3.442098 1.238860 -2.489643 17 1 0 2.169329 2.457846 -2.622894 18 1 0 3.858057 2.950036 -2.611505 19 6 0 2.623529 3.782116 -0.274631 20 1 0 2.647774 3.956060 0.803262 21 1 0 3.257457 4.541376 -0.740675 22 1 0 1.602255 3.953787 -0.621529 23 1 0 1.756895 2.161303 1.881002 24 1 0 3.226467 1.208788 1.926546 25 1 0 1.923121 -0.899242 1.797187 26 1 0 1.409810 0.078453 3.168583 27 1 0 -0.537101 0.893381 1.885909 28 8 0 -0.707936 -1.170472 1.949822 29 1 0 -0.706170 -1.205484 2.912880 30 1 0 0.449261 -0.930638 -0.334819 31 1 0 -1.023931 0.026949 -0.356409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520895 0.000000 3 C 2.505621 1.526628 0.000000 4 C 2.941593 2.533882 1.535113 0.000000 5 C 2.554287 2.996719 2.549996 1.541514 0.000000 6 C 1.534571 2.529356 2.937017 2.507884 1.541556 7 H 2.147552 3.459442 3.926581 3.467796 2.180699 8 H 2.157703 2.808999 3.350463 2.788282 2.170536 9 H 2.750076 3.309647 2.743850 2.135846 1.099544 10 C 3.970984 4.488095 3.966452 2.610024 1.566923 11 C 5.089005 5.366313 4.440338 3.065752 2.542411 12 H 5.328518 5.294592 4.183045 2.793365 2.857891 13 H 5.130022 5.464805 4.469645 3.345258 2.752112 14 H 6.030738 6.389372 5.513623 4.095744 3.498151 15 C 4.430858 5.355122 5.089140 3.945054 2.543989 16 H 4.423448 5.435025 5.130269 4.192242 2.742671 17 H 4.195876 5.290788 5.334635 4.319077 2.872631 18 H 5.509679 6.382366 6.027719 4.765133 3.497556 19 C 4.600306 4.943210 4.578283 3.142913 2.582810 20 H 4.814673 4.814384 4.295657 2.847914 2.867511 21 H 5.627673 6.031641 5.616626 4.139246 3.527464 22 H 4.301320 4.777230 4.756541 3.514914 2.852535 23 H 3.345930 2.805941 2.157244 1.095868 2.170148 24 H 3.934861 3.467022 2.151456 1.091244 2.182648 25 H 2.774320 2.139334 1.095617 2.170746 2.826547 26 H 3.457241 2.161803 1.096362 2.168869 3.496740 27 H 2.143377 1.100759 2.150792 2.796818 3.390799 28 O 2.380256 1.431850 2.456698 3.808811 4.291198 29 H 3.226568 1.966051 2.608390 4.052641 4.827019 30 H 1.095601 2.133066 2.773664 3.352162 2.833798 31 H 1.093087 2.147697 3.451332 3.932019 3.501951 6 7 8 9 10 6 C 0.000000 7 H 1.091031 0.000000 8 H 1.096001 1.751618 0.000000 9 H 2.135194 2.483500 3.049692 0.000000 10 C 2.612720 2.828359 2.880116 2.139100 0.000000 11 C 3.943680 4.220401 4.304419 2.688960 1.541874 12 H 4.322257 4.827097 4.567045 3.136164 2.202151 13 H 4.181890 4.378715 4.779007 2.440097 2.189175 14 H 4.766099 4.896036 5.027684 3.666533 2.177023 15 C 3.042805 2.659021 3.436987 2.715901 1.541796 16 H 3.281677 2.793256 3.958238 2.460855 2.190258 17 H 2.786999 2.147581 3.026850 3.194803 2.200985 18 H 4.085363 3.695531 4.347508 3.676715 2.176423 19 C 3.174699 3.492606 2.865879 3.485770 1.539890 20 H 3.584630 4.163872 3.178823 3.831196 2.196413 21 H 4.153967 4.296435 3.857687 4.296565 2.172619 22 H 2.869600 3.096979 2.277333 3.833228 2.195923 23 H 2.784065 3.790394 2.616435 3.049912 2.880781 24 H 3.469252 4.322407 3.793225 2.489084 2.823868 25 H 3.344401 4.157506 4.023144 2.570591 4.257721 26 H 3.931519 4.963870 4.168082 3.745446 4.770496 27 H 2.792927 3.772136 2.624814 3.985386 4.693230 28 O 3.758803 4.523750 4.104203 4.372114 5.831775 29 H 4.475611 5.334942 4.721756 4.953099 6.337824 30 H 2.169991 2.474251 3.066000 2.581029 4.265859 31 H 2.174160 2.482191 2.476747 3.752826 4.778549 11 12 13 14 15 11 C 0.000000 12 H 1.091202 0.000000 13 H 1.093956 1.767291 0.000000 14 H 1.093204 1.758739 1.765337 0.000000 15 C 2.484723 3.461903 2.765646 2.674728 0.000000 16 H 2.780648 3.807583 2.613534 3.077820 1.093960 17 H 3.459950 4.341561 3.800108 3.667293 1.091150 18 H 2.661439 3.665763 3.036460 2.384157 1.093166 19 C 2.504010 2.749950 3.471318 2.759275 2.502705 20 H 2.765839 2.562024 3.771880 3.130214 3.474595 21 H 2.730051 3.059338 3.748426 2.531570 2.712781 22 H 3.475954 3.776016 4.341959 3.760548 2.779254 23 H 3.483649 3.087238 4.036708 4.372881 4.291657 24 H 2.685215 2.133346 2.887659 3.705598 4.235665 25 H 4.545748 4.389171 4.306500 5.638215 5.214198 26 H 5.072831 4.599284 5.154193 6.122676 6.025035 27 H 5.671079 5.516410 5.965282 6.629103 5.648034 28 O 6.631167 6.546124 6.590640 7.683327 6.599050 29 H 7.012409 6.782201 6.998978 8.078111 7.256419 30 H 5.205474 5.529109 5.014114 6.165507 4.554489 31 H 6.026881 6.308674 6.117357 6.908437 5.060451 16 17 18 19 20 16 H 0.000000 17 H 1.767377 0.000000 18 H 1.765218 1.759029 0.000000 19 C 3.470516 2.733921 2.770811 0.000000 20 H 4.342505 3.769893 3.759987 1.092107 0.000000 21 H 3.741602 3.011290 2.528455 1.093407 1.760128 22 H 3.774347 2.562201 3.171145 1.092158 1.767242 23 H 4.774238 4.532451 5.021912 2.832815 2.275158 24 H 4.421553 4.834779 4.901506 3.439583 3.023931 25 H 5.025503 5.555877 6.164210 5.167021 5.008689 26 H 6.123093 6.307106 6.902849 5.200572 4.707774 27 H 5.924427 5.486494 6.616190 4.796072 4.549237 28 O 6.537317 6.507924 7.657191 6.369848 6.233515 29 H 7.236726 7.234174 8.283680 6.791412 6.506994 30 H 4.278676 4.435735 5.644716 5.190483 5.478002 31 H 5.095570 4.609026 6.120760 5.235640 5.501288 21 22 23 24 25 21 H 0.000000 22 H 1.760441 0.000000 23 H 3.845728 3.082138 0.000000 24 H 4.268627 4.082373 1.751857 0.000000 25 H 6.149920 5.431853 3.066202 2.481780 0.000000 26 H 6.213999 5.424039 2.473175 2.473975 1.760712 27 H 5.882642 4.497796 2.621081 3.776979 3.045334 28 O 7.455757 6.181169 4.144979 4.597928 2.649400 29 H 7.879417 6.666255 4.297292 4.718813 2.872582 30 H 6.163897 5.026848 4.022421 4.171785 2.592045 31 H 6.233618 4.731511 4.158661 4.967344 3.765756 26 27 28 29 30 26 H 0.000000 27 H 2.469782 0.000000 28 O 2.744092 2.071897 0.000000 29 H 2.488223 2.342752 0.963696 0.000000 30 H 3.770245 3.038352 2.572199 3.458050 0.000000 31 H 4.283844 2.452691 2.617703 3.508292 1.757194 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761571 1.259690 -0.186897 2 6 0 -2.475877 0.008397 0.300086 3 6 0 -1.763086 -1.245900 -0.199176 4 6 0 -0.280293 -1.252387 0.198134 5 6 0 0.458074 0.001755 -0.310006 6 6 0 -0.277457 1.255489 0.203355 7 1 0 0.187192 2.162078 -0.187216 8 1 0 -0.193865 1.309707 1.294818 9 1 0 0.360616 0.004727 -1.405218 10 6 0 1.999967 -0.003352 -0.031096 11 6 0 2.647715 -1.226752 -0.710131 12 1 0 2.316107 -2.169371 -0.271692 13 1 0 2.417907 -1.252910 -1.779357 14 1 0 3.735176 -1.185693 -0.606028 15 6 0 2.646014 1.256993 -0.640430 16 1 0 2.393845 1.359308 -1.700001 17 1 0 2.334012 2.169860 -0.130591 18 1 0 3.734877 1.198085 -0.563501 19 6 0 2.325785 -0.044081 1.473379 20 1 0 1.944253 -0.949421 1.950338 21 1 0 3.408876 -0.029919 1.622550 22 1 0 1.913298 0.816732 2.004102 23 1 0 -0.203439 -1.306706 1.289953 24 1 0 0.184348 -2.160327 -0.189896 25 1 0 -1.860561 -1.284067 -1.289781 26 1 0 -2.259208 -2.140017 0.196333 27 1 0 -2.469478 0.005866 1.400823 28 8 0 -3.829759 0.081769 -0.160147 29 1 0 -4.296148 -0.712916 0.122107 30 1 0 -1.863528 1.307943 -1.276676 31 1 0 -2.261830 2.143777 0.216800 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2390799 0.5948635 0.5400978 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.9543912011 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.11D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402052/Gau-3047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000401 -0.000001 -0.000012 Ang= -0.05 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) = -468.489487826 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0047 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 0.000003867 0.000007776 0.000000464 2 6 0.000047521 0.000065490 -0.000015744 3 6 -0.000020401 -0.000014405 0.000001525 4 6 0.000007663 0.000009951 -0.000015668 5 6 -0.000005137 -0.000003651 0.000008928 6 6 0.000000524 -0.000003673 0.000005490 7 1 -0.000001311 0.000001077 -0.000001691 8 1 -0.000001226 0.000005016 0.000001494 9 1 0.000000911 -0.000002178 -0.000003412 10 6 0.000001820 0.000009025 -0.000001800 11 6 -0.000014322 -0.000008997 -0.000006300 12 1 0.000005100 -0.000000153 0.000003115 13 1 0.000000735 -0.000002309 -0.000003833 14 1 0.000005292 0.000001579 0.000000312 15 6 0.000000860 -0.000004940 0.000011623 16 1 -0.000001974 -0.000000502 -0.000004546 17 1 -0.000005645 0.000005898 -0.000003318 18 1 -0.000000582 0.000001238 -0.000004840 19 6 0.000005158 -0.000018086 -0.000000841 20 1 0.000003866 0.000002208 0.000003617 21 1 0.000001024 0.000004091 -0.000000717 22 1 -0.000002687 0.000002585 0.000000082 23 1 -0.000000494 0.000000811 0.000001247 24 1 0.000005022 -0.000000497 0.000000801 25 1 0.000001776 -0.000000854 -0.000001547 26 1 0.000004380 0.000000199 0.000000012 27 1 -0.000002572 -0.000007644 0.000002637 28 8 -0.000034316 -0.000053479 0.000026456 29 1 0.000001270 0.000005125 -0.000007559 30 1 -0.000002043 -0.000001433 0.000001096 31 1 -0.000004080 0.000000733 0.000002915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065490 RMS 0.000012402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062344 RMS 0.000005240 Search for a local minimum. Step number 11 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.98D-07 DEPred=-3.93D-08 R= 5.04D+00 Trust test= 5.04D+00 RLast= 7.91D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00056 0.00235 0.00246 0.00263 0.00349 Eigenvalues --- 0.00475 0.00476 0.00587 0.01763 0.01904 Eigenvalues --- 0.03455 0.03648 0.03866 0.04373 0.04648 Eigenvalues --- 0.04707 0.04718 0.04836 0.04997 0.05051 Eigenvalues --- 0.05242 0.05309 0.05317 0.05450 0.05481 Eigenvalues --- 0.05500 0.05507 0.05774 0.06020 0.06148 Eigenvalues --- 0.06422 0.07675 0.07941 0.08177 0.08271 Eigenvalues --- 0.08438 0.08932 0.09249 0.12205 0.13381 Eigenvalues --- 0.14454 0.14868 0.15259 0.15839 0.15983 Eigenvalues --- 0.16000 0.16004 0.16015 0.16021 0.16022 Eigenvalues --- 0.16040 0.16513 0.17141 0.18251 0.20113 Eigenvalues --- 0.22365 0.26223 0.27053 0.27534 0.27690 Eigenvalues --- 0.28174 0.28297 0.28613 0.29112 0.29496 Eigenvalues --- 0.30401 0.31713 0.31887 0.31914 0.31923 Eigenvalues --- 0.31976 0.32043 0.32157 0.32182 0.32186 Eigenvalues --- 0.32187 0.32188 0.32241 0.32285 0.32318 Eigenvalues --- 0.32358 0.32410 0.32717 0.32919 0.33283 Eigenvalues --- 0.50957 0.60395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.77176208D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.51073 -0.53977 -0.05616 0.06735 0.01785 Iteration 1 RMS(Cart)= 0.00113417 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87407 0.00000 0.00004 -0.00002 0.00002 2.87410 R2 2.89992 0.00000 -0.00002 0.00000 -0.00002 2.89989 R3 2.07039 0.00000 0.00001 0.00000 0.00001 2.07040 R4 2.06564 0.00000 0.00001 0.00000 0.00001 2.06564 R5 2.88491 -0.00001 0.00000 -0.00001 -0.00002 2.88489 R6 2.08013 -0.00001 0.00000 -0.00001 -0.00001 2.08013 R7 2.70581 0.00006 0.00001 0.00004 0.00005 2.70586 R8 2.90094 0.00001 -0.00003 0.00001 -0.00002 2.90093 R9 2.07042 0.00000 0.00001 0.00000 0.00001 2.07042 R10 2.07182 0.00000 0.00001 -0.00001 0.00001 2.07183 R11 2.91304 -0.00001 0.00001 -0.00001 -0.00001 2.91303 R12 2.07089 0.00000 0.00001 0.00000 0.00001 2.07090 R13 2.06215 0.00000 0.00002 0.00000 0.00002 2.06217 R14 2.91312 0.00000 -0.00001 0.00000 -0.00001 2.91311 R15 2.07784 0.00000 0.00000 0.00000 0.00000 2.07784 R16 2.96106 0.00000 0.00008 -0.00002 0.00005 2.96111 R17 2.06175 0.00000 0.00001 -0.00001 0.00000 2.06175 R18 2.07114 0.00000 0.00002 0.00000 0.00002 2.07116 R19 2.91372 0.00000 0.00002 -0.00002 -0.00001 2.91371 R20 2.91357 0.00000 0.00001 0.00000 0.00001 2.91358 R21 2.90997 -0.00001 0.00003 -0.00003 0.00000 2.90997 R22 2.06207 0.00001 0.00000 0.00001 0.00000 2.06208 R23 2.06728 0.00000 0.00001 -0.00001 0.00000 2.06728 R24 2.06586 0.00000 0.00001 0.00000 0.00001 2.06587 R25 2.06729 0.00000 0.00001 0.00000 0.00001 2.06729 R26 2.06197 0.00001 0.00000 0.00001 0.00001 2.06198 R27 2.06578 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R29 2.06624 0.00000 0.00001 0.00000 0.00001 2.06625 R30 2.06388 0.00000 0.00001 0.00000 0.00001 2.06389 R31 1.82112 -0.00001 0.00000 -0.00001 0.00000 1.82112 A1 1.95039 0.00000 0.00007 0.00001 0.00008 1.95046 A2 1.88706 0.00000 -0.00006 0.00001 -0.00006 1.88701 A3 1.90946 0.00000 -0.00006 0.00001 -0.00005 1.90942 A4 1.92099 0.00000 0.00000 -0.00001 -0.00001 1.92097 A5 1.92933 0.00000 0.00004 0.00000 0.00004 1.92937 A6 1.86413 0.00000 0.00000 -0.00001 -0.00001 1.86412 A7 1.93047 0.00000 0.00001 -0.00001 0.00001 1.93047 A8 1.89584 0.00000 0.00000 0.00002 0.00002 1.89586 A9 1.87445 0.00000 -0.00002 -0.00001 -0.00003 1.87442 A10 1.89909 0.00000 0.00000 0.00001 0.00001 1.89910 A11 1.95893 0.00000 0.00002 0.00000 0.00002 1.95895 A12 1.90396 0.00000 -0.00002 -0.00001 -0.00003 1.90393 A13 1.94961 0.00000 -0.00004 -0.00003 -0.00007 1.94955 A14 1.88875 0.00000 0.00000 0.00002 0.00002 1.88876 A15 1.91855 0.00000 -0.00001 0.00002 0.00001 1.91856 A16 1.92135 0.00000 0.00003 0.00000 0.00004 1.92139 A17 1.91801 0.00000 0.00002 -0.00001 0.00001 1.91802 A18 1.86547 0.00000 -0.00001 0.00001 0.00000 1.86547 A19 1.95402 0.00000 0.00001 0.00000 0.00002 1.95403 A20 1.90266 0.00000 -0.00001 -0.00002 -0.00002 1.90264 A21 1.89945 0.00000 0.00006 0.00001 0.00007 1.89952 A22 1.91256 0.00000 -0.00005 -0.00001 -0.00006 1.91250 A23 1.93452 0.00000 0.00000 0.00001 0.00001 1.93453 A24 1.85789 0.00000 -0.00001 -0.00001 -0.00002 1.85788 A25 1.90007 0.00000 0.00000 -0.00001 -0.00001 1.90006 A26 1.86302 0.00000 0.00004 0.00004 0.00008 1.86310 A27 1.99326 -0.00001 -0.00003 -0.00007 -0.00010 1.99316 A28 1.86211 0.00000 0.00001 -0.00002 0.00000 1.86211 A29 1.99642 0.00000 0.00001 0.00004 0.00005 1.99647 A30 1.83851 0.00000 -0.00002 0.00002 -0.00001 1.83850 A31 1.95950 0.00000 -0.00003 0.00001 -0.00002 1.95947 A32 1.89501 0.00000 0.00000 -0.00003 -0.00003 1.89498 A33 1.90380 0.00000 0.00005 0.00000 0.00005 1.90385 A34 1.93198 0.00000 -0.00001 0.00000 -0.00002 1.93197 A35 1.91291 0.00000 -0.00001 0.00002 0.00002 1.91293 A36 1.85763 0.00000 0.00000 0.00000 0.00000 1.85763 A37 1.91515 0.00000 -0.00005 -0.00005 -0.00009 1.91506 A38 1.91699 0.00000 0.00000 0.00007 0.00007 1.91706 A39 1.96297 0.00000 -0.00001 -0.00003 -0.00004 1.96293 A40 1.87394 0.00000 0.00000 0.00001 0.00001 1.87396 A41 1.89694 0.00000 0.00005 -0.00001 0.00005 1.89699 A42 1.89556 0.00000 0.00000 0.00000 -0.00001 1.89555 A43 1.96145 0.00000 -0.00001 0.00003 0.00002 1.96147 A44 1.94031 0.00000 -0.00006 -0.00001 -0.00007 1.94023 A45 1.92427 0.00000 -0.00001 0.00003 0.00002 1.92429 A46 1.88411 0.00000 0.00002 -0.00001 0.00001 1.88413 A47 1.87180 -0.00001 0.00005 -0.00003 0.00001 1.87181 A48 1.87857 0.00000 0.00002 0.00000 0.00002 1.87859 A49 1.94191 0.00000 -0.00002 0.00005 0.00002 1.94193 A50 1.95996 0.00000 -0.00005 0.00000 -0.00005 1.95991 A51 1.92358 0.00000 -0.00003 0.00000 -0.00003 1.92355 A52 1.88431 0.00000 0.00003 0.00000 0.00003 1.88434 A53 1.87843 0.00000 0.00001 -0.00002 0.00000 1.87843 A54 1.87236 0.00000 0.00006 -0.00003 0.00003 1.87239 A55 1.95487 0.00000 -0.00003 0.00001 -0.00001 1.95485 A56 1.92041 0.00000 -0.00002 0.00001 -0.00001 1.92040 A57 1.95412 0.00000 -0.00004 0.00001 -0.00004 1.95408 A58 1.87257 0.00000 0.00003 -0.00001 0.00001 1.87258 A59 1.88516 0.00000 0.00004 0.00000 0.00004 1.88520 A60 1.87299 0.00000 0.00003 -0.00002 0.00001 1.87300 A61 1.89780 -0.00001 0.00002 -0.00002 0.00000 1.89780 D1 -0.95657 0.00000 0.00008 -0.00002 0.00006 -0.95650 D2 1.12658 0.00000 0.00009 0.00000 0.00009 1.12666 D3 -3.09964 0.00000 0.00006 -0.00001 0.00005 -3.09959 D4 1.16014 0.00000 0.00009 -0.00003 0.00006 1.16020 D5 -3.03990 0.00000 0.00009 -0.00001 0.00009 -3.03982 D6 -0.98293 0.00000 0.00006 -0.00001 0.00005 -0.98288 D7 -3.09907 0.00000 0.00002 -0.00003 -0.00001 -3.09907 D8 -1.01593 0.00000 0.00003 -0.00001 0.00002 -1.01591 D9 1.04104 0.00000 0.00000 -0.00001 -0.00002 1.04102 D10 0.97993 0.00000 -0.00009 -0.00003 -0.00011 0.97981 D11 3.12175 0.00000 -0.00012 -0.00005 -0.00017 3.12158 D12 -1.14387 0.00000 -0.00010 -0.00006 -0.00016 -1.14403 D13 -1.11702 0.00000 -0.00006 -0.00003 -0.00009 -1.11710 D14 1.02481 0.00000 -0.00009 -0.00005 -0.00014 1.02466 D15 3.04237 0.00000 -0.00007 -0.00006 -0.00013 3.04224 D16 3.11106 0.00000 -0.00008 -0.00001 -0.00009 3.11097 D17 -1.03030 0.00000 -0.00012 -0.00003 -0.00015 -1.03045 D18 0.98726 0.00000 -0.00009 -0.00004 -0.00013 0.98713 D19 0.96181 0.00000 -0.00005 0.00005 0.00000 0.96181 D20 -1.15599 0.00000 -0.00007 0.00005 -0.00002 -1.15601 D21 3.09576 0.00000 -0.00006 0.00003 -0.00003 3.09573 D22 -1.11937 0.00000 -0.00006 0.00002 -0.00003 -1.11940 D23 3.04602 0.00000 -0.00008 0.00003 -0.00005 3.04597 D24 1.01458 0.00000 -0.00006 0.00000 -0.00006 1.01452 D25 3.05490 0.00000 -0.00005 0.00003 -0.00002 3.05488 D26 0.93710 0.00000 -0.00007 0.00003 -0.00003 0.93707 D27 -1.09433 0.00000 -0.00005 0.00001 -0.00005 -1.09438 D28 3.12033 0.00000 0.00020 -0.00010 0.00010 3.12043 D29 0.99494 0.00000 0.00018 -0.00009 0.00009 0.99503 D30 -1.11116 0.00000 0.00018 -0.00009 0.00009 -1.11108 D31 -0.98657 0.00000 -0.00006 -0.00006 -0.00012 -0.98669 D32 1.13243 0.00000 -0.00012 -0.00008 -0.00020 1.13223 D33 -3.13107 0.00000 -0.00011 -0.00009 -0.00020 -3.13127 D34 1.11224 0.00000 -0.00006 -0.00006 -0.00012 1.11212 D35 -3.05195 0.00000 -0.00013 -0.00008 -0.00020 -3.05215 D36 -1.03227 0.00000 -0.00011 -0.00009 -0.00020 -1.03246 D37 -3.12083 0.00000 -0.00004 -0.00005 -0.00009 -3.12092 D38 -1.00183 0.00000 -0.00010 -0.00007 -0.00017 -1.00200 D39 1.01786 0.00000 -0.00009 -0.00008 -0.00017 1.01769 D40 0.96599 0.00000 0.00009 0.00002 0.00012 0.96610 D41 -1.03799 0.00000 0.00006 0.00003 0.00008 -1.03791 D42 -3.06227 0.00000 0.00008 0.00001 0.00009 -3.06218 D43 -1.14729 0.00000 0.00013 0.00005 0.00018 -1.14712 D44 3.13192 0.00000 0.00009 0.00005 0.00014 3.13206 D45 1.10764 0.00000 0.00011 0.00004 0.00015 1.10779 D46 3.09047 0.00000 0.00018 0.00005 0.00023 3.09070 D47 1.08650 0.00000 0.00014 0.00005 0.00019 1.08669 D48 -0.93778 0.00000 0.00016 0.00004 0.00020 -0.93758 D49 -0.96347 0.00000 0.00002 0.00003 0.00005 -0.96342 D50 -3.08427 0.00000 0.00005 0.00006 0.00011 -3.08416 D51 1.15512 0.00000 0.00006 0.00005 0.00011 1.15523 D52 1.04109 0.00000 0.00007 0.00007 0.00014 1.04123 D53 -1.07971 0.00000 0.00010 0.00010 0.00020 -1.07951 D54 -3.12350 0.00000 0.00012 0.00008 0.00020 -3.12331 D55 3.06654 0.00000 0.00006 0.00010 0.00016 3.06670 D56 0.94573 0.00000 0.00009 0.00013 0.00022 0.94595 D57 -1.09806 0.00000 0.00010 0.00012 0.00022 -1.09784 D58 1.03602 0.00000 0.00075 0.00084 0.00160 1.03761 D59 3.09216 0.00000 0.00073 0.00087 0.00160 3.09376 D60 -1.07774 0.00000 0.00072 0.00090 0.00162 -1.07612 D61 -3.04153 0.00000 0.00073 0.00080 0.00153 -3.04000 D62 -0.98539 0.00000 0.00070 0.00083 0.00154 -0.98385 D63 1.12789 0.00000 0.00070 0.00086 0.00156 1.12945 D64 -1.00247 0.00000 0.00073 0.00082 0.00155 -1.00091 D65 1.05368 0.00000 0.00071 0.00085 0.00156 1.05524 D66 -3.11622 0.00000 0.00070 0.00087 0.00158 -3.11464 D67 -1.15287 0.00000 0.00054 0.00047 0.00102 -1.15185 D68 0.96122 0.00000 0.00052 0.00047 0.00099 0.96221 D69 3.04316 0.00000 0.00050 0.00048 0.00098 3.04414 D70 3.04756 0.00000 0.00057 0.00040 0.00097 3.04853 D71 -1.12153 0.00000 0.00055 0.00040 0.00095 -1.12059 D72 0.96041 0.00000 0.00052 0.00041 0.00093 0.96134 D73 1.00021 0.00000 0.00054 0.00040 0.00094 1.00115 D74 3.11430 0.00000 0.00052 0.00040 0.00092 3.11522 D75 -1.08695 0.00000 0.00050 0.00041 0.00090 -1.08604 D76 -0.93212 0.00000 0.00032 0.00053 0.00085 -0.93127 D77 1.18231 0.00000 0.00031 0.00056 0.00088 1.18319 D78 -3.01446 0.00000 0.00034 0.00052 0.00086 -3.01360 D79 1.14945 0.00000 0.00027 0.00053 0.00080 1.15025 D80 -3.01930 0.00000 0.00026 0.00056 0.00082 -3.01848 D81 -0.93289 0.00000 0.00028 0.00052 0.00080 -0.93209 D82 -3.08547 0.00000 0.00033 0.00053 0.00086 -3.08462 D83 -0.97104 0.00000 0.00032 0.00055 0.00088 -0.97016 D84 1.11537 0.00000 0.00035 0.00052 0.00086 1.11623 D85 1.07639 0.00000 0.00058 0.00031 0.00089 1.07728 D86 -3.12557 0.00000 0.00058 0.00031 0.00089 -3.12468 D87 -1.04429 0.00000 0.00058 0.00030 0.00088 -1.04342 D88 -1.04776 0.00000 0.00060 0.00039 0.00099 -1.04677 D89 1.03347 0.00000 0.00060 0.00039 0.00099 1.03446 D90 3.11474 0.00000 0.00060 0.00038 0.00098 3.11572 D91 -3.08129 0.00000 0.00057 0.00038 0.00095 -3.08033 D92 -1.00006 0.00000 0.00057 0.00038 0.00095 -0.99910 D93 1.08122 0.00000 0.00057 0.00037 0.00094 1.08216 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004685 0.001800 NO RMS Displacement 0.001134 0.001200 YES Predicted change in Energy=-1.845955D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006320 0.009207 0.009800 2 6 0 0.000682 0.001001 1.530674 3 6 0 1.427031 0.038805 2.073506 4 6 0 2.213907 1.234566 1.518955 5 6 0 2.244397 1.239737 -0.022245 6 6 0 0.796393 1.199898 -0.549582 7 1 0 0.784272 1.143986 -1.639114 8 1 0 0.281564 2.129457 -0.281054 9 1 0 2.719648 0.298131 -0.332915 10 6 0 3.128233 2.374787 -0.643401 11 6 0 4.583384 2.227131 -0.155446 12 1 0 4.681203 2.398508 0.917767 13 1 0 4.974139 1.229107 -0.374533 14 1 0 5.227061 2.952842 -0.659561 15 6 0 3.142537 2.245296 -2.179686 16 1 0 3.440035 1.239430 -2.490310 17 1 0 2.168545 2.459927 -2.622280 18 1 0 3.857856 2.950205 -2.611468 19 6 0 2.624181 3.782069 -0.273602 20 1 0 2.649967 3.955814 0.804288 21 1 0 3.257479 4.541383 -0.740422 22 1 0 1.602419 3.953800 -0.619050 23 1 0 1.755575 2.162089 1.880297 24 1 0 3.225631 1.210391 1.927198 25 1 0 1.923226 -0.898439 1.798283 26 1 0 1.408950 0.079772 3.168957 27 1 0 -0.537706 0.893315 1.885045 28 8 0 -0.707832 -1.170571 1.949843 29 1 0 -0.706560 -1.205089 2.912918 30 1 0 0.450260 -0.931452 -0.334337 31 1 0 -1.023244 0.025629 -0.357046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520907 0.000000 3 C 2.505630 1.526620 0.000000 4 C 2.941513 2.533809 1.535104 0.000000 5 C 2.554255 2.996712 2.550000 1.541511 0.000000 6 C 1.534558 2.529422 2.937079 2.507867 1.541553 7 H 2.147522 3.459478 3.926590 3.467775 2.180687 8 H 2.157734 2.809196 3.350653 2.788335 2.170552 9 H 2.750105 3.309687 2.743897 2.135909 1.099546 10 C 3.971018 4.488100 3.966419 2.609957 1.566952 11 C 5.088812 5.366546 4.440672 3.066468 2.542352 12 H 5.328011 5.294429 4.182531 2.793517 2.857342 13 H 5.129824 5.465651 4.471207 3.347269 2.752402 14 H 6.030685 6.389486 5.513755 4.096035 3.498169 15 C 4.430553 5.354894 5.089323 3.945107 2.544082 16 H 4.422036 5.434259 5.130507 4.192567 2.742425 17 H 4.196318 5.290839 5.334987 4.318958 2.873116 18 H 5.509523 6.382237 6.027781 4.765121 3.497574 19 C 4.600870 4.943141 4.577566 3.141871 2.582802 20 H 4.816200 4.815277 4.295281 2.847119 2.867877 21 H 5.627921 6.031557 5.616221 4.138703 3.527461 22 H 4.301488 4.776138 4.754766 3.512722 2.852095 23 H 3.345677 2.805742 2.157222 1.095872 2.170103 24 H 3.934873 3.467009 2.151507 1.091253 2.182662 25 H 2.774351 2.139342 1.095620 2.170767 2.826530 26 H 3.457257 2.161803 1.096365 2.168873 3.496750 27 H 2.143398 1.100756 2.150790 2.796757 3.390849 28 O 2.380264 1.431878 2.456731 3.808794 4.291197 29 H 3.226578 1.966072 2.608466 4.052675 4.827059 30 H 1.095606 2.133039 2.773661 3.352131 2.833795 31 H 1.093091 2.147677 3.451320 3.931928 3.501946 6 7 8 9 10 6 C 0.000000 7 H 1.091033 0.000000 8 H 1.096010 1.751627 0.000000 9 H 2.135191 2.483406 3.049705 0.000000 10 C 2.612785 2.828510 2.880105 2.139123 0.000000 11 C 3.943584 4.219920 4.304762 2.688132 1.541871 12 H 4.322214 4.826752 4.567974 3.134245 2.202164 13 H 4.181515 4.377373 4.779083 2.439504 2.189120 14 H 4.766102 4.895901 5.027839 3.666239 2.177036 15 C 3.042119 2.658292 3.435606 2.716772 1.541799 16 H 3.279761 2.790469 3.955869 2.461576 2.190281 17 H 2.786854 2.148145 3.025103 3.196603 2.200957 18 H 4.085035 3.695243 4.346760 3.677067 2.176406 19 C 3.175624 3.494191 2.866886 3.485751 1.539890 20 H 3.586611 4.166222 3.181647 3.831022 2.196403 21 H 4.154382 4.297291 3.858041 4.296570 2.172615 22 H 2.870275 3.099185 2.277526 3.833274 2.195901 23 H 2.783910 3.790279 2.616335 3.049932 2.880708 24 H 3.469258 4.322410 3.793230 2.489246 2.823701 25 H 3.344434 4.157452 4.023289 2.570616 4.257684 26 H 3.931594 4.963901 4.168307 3.745492 4.770440 27 H 2.793066 3.772288 2.625116 3.985466 4.693283 28 O 3.758848 4.523733 4.104387 4.372149 5.831799 29 H 4.475682 5.334953 4.721974 4.953180 6.337866 30 H 2.169975 2.474156 3.066018 2.581085 4.265944 31 H 2.174179 2.482245 2.476771 3.752876 4.778630 11 12 13 14 15 11 C 0.000000 12 H 1.091204 0.000000 13 H 1.093957 1.767301 0.000000 14 H 1.093210 1.758753 1.765354 0.000000 15 C 2.484736 3.461962 2.765137 2.675189 0.000000 16 H 2.781077 3.807749 2.613445 3.079104 1.093964 17 H 3.459900 4.341562 3.799822 3.667390 1.091154 18 H 2.661066 3.665757 3.035152 2.384254 1.093167 19 C 2.504050 2.750444 3.471327 2.758906 2.502703 20 H 2.765418 2.562031 3.771781 3.128933 3.474565 21 H 2.730564 3.060800 3.748596 2.531650 2.712326 22 H 3.475984 3.776196 4.341917 3.760530 2.779665 23 H 3.484966 3.088958 4.039044 4.373487 4.291159 24 H 2.686012 2.132900 2.890605 3.705831 4.236087 25 H 4.545623 4.387665 4.307627 5.638146 5.214789 26 H 5.073444 4.599133 5.156342 6.122912 6.025180 27 H 5.671705 5.517087 5.966480 6.629420 5.647484 28 O 6.631259 6.545625 6.591356 7.683390 6.598977 29 H 7.012738 6.781927 7.000213 8.078295 7.256398 30 H 5.204937 5.527864 5.013494 6.165334 4.554712 31 H 6.026735 6.308441 6.116966 6.908430 5.059908 16 17 18 19 20 16 H 0.000000 17 H 1.767403 0.000000 18 H 1.765221 1.759051 0.000000 19 C 3.470508 2.733487 2.771204 0.000000 20 H 4.342502 3.769724 3.760005 1.092108 0.000000 21 H 3.741434 3.009922 2.528461 1.093410 1.760140 22 H 3.774421 2.562243 3.172370 1.092165 1.767272 23 H 4.773983 4.531275 5.021620 2.831624 2.274902 24 H 4.422804 4.834928 4.901648 3.437847 3.021533 25 H 5.026253 5.556994 6.164475 5.166352 5.007988 26 H 6.123513 6.307182 6.902886 5.199519 4.706960 27 H 5.923339 5.485804 6.615920 4.796060 4.550626 28 O 6.536656 6.508331 7.657145 6.369825 6.234335 29 H 7.236352 7.234430 8.283671 6.791133 6.507496 30 H 4.277816 4.437188 5.644847 5.191041 5.479101 31 H 5.093623 4.609188 6.120515 5.236556 5.503411 21 22 23 24 25 21 H 0.000000 22 H 1.760457 0.000000 23 H 3.845117 3.079029 0.000000 24 H 4.267636 4.079766 1.751855 0.000000 25 H 6.149546 5.430528 3.066214 2.481943 0.000000 26 H 6.213394 5.421670 2.473224 2.473983 1.760717 27 H 5.882594 4.496353 2.620868 3.776907 3.045340 28 O 7.455712 6.180263 4.144857 4.598003 2.649433 29 H 7.879241 6.664856 4.297243 4.718931 2.872668 30 H 6.164196 5.027347 4.022244 4.171897 2.592063 31 H 6.234068 4.732154 4.158365 4.967331 3.765771 26 27 28 29 30 26 H 0.000000 27 H 2.469768 0.000000 28 O 2.744151 2.071900 0.000000 29 H 2.488334 2.342719 0.963694 0.000000 30 H 3.770243 3.038339 2.572126 3.458001 0.000000 31 H 4.283829 2.452671 2.617654 3.508221 1.757195 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761585 1.259692 -0.186834 2 6 0 -2.475866 0.008345 0.300088 3 6 0 -1.763040 -1.245907 -0.199210 4 6 0 -0.280273 -1.252277 0.198163 5 6 0 0.458069 0.001846 -0.310050 6 6 0 -0.277456 1.255582 0.203308 7 1 0 0.187109 2.162155 -0.187407 8 1 0 -0.193732 1.309907 1.294764 9 1 0 0.360642 0.004840 -1.405268 10 6 0 1.999982 -0.003376 -0.031098 11 6 0 2.647873 -1.225634 -0.712045 12 1 0 2.315631 -2.169025 -0.275748 13 1 0 2.418834 -1.249546 -1.781490 14 1 0 3.735275 -1.185123 -0.607050 15 6 0 2.645893 1.258010 -0.638427 16 1 0 2.393086 1.362427 -1.697646 17 1 0 2.334379 2.169933 -0.126594 18 1 0 3.734792 1.198711 -0.562292 19 6 0 2.325711 -0.046396 1.473332 20 1 0 1.945103 -0.952987 1.948653 21 1 0 3.408777 -0.031331 1.622616 22 1 0 1.912244 0.813065 2.005494 23 1 0 -0.203490 -1.306405 1.290001 24 1 0 0.184487 -2.160253 -0.189665 25 1 0 -1.860503 -1.284058 -1.289820 26 1 0 -2.259123 -2.140059 0.196278 27 1 0 -2.469517 0.005765 1.400823 28 8 0 -3.829766 0.081739 -0.160176 29 1 0 -4.296177 -0.712923 0.122100 30 1 0 -1.863611 1.307969 -1.276610 31 1 0 -2.261916 2.143720 0.216912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2390780 0.5948651 0.5400995 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.9544062907 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.11D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402052/Gau-3047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000388 0.000003 -0.000010 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.489488001 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0047 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 -0.000004742 -0.000004967 0.000011134 2 6 0.000036908 0.000056374 -0.000017729 3 6 -0.000017367 -0.000017681 0.000005611 4 6 0.000010365 0.000011116 -0.000013462 5 6 0.000002177 0.000009438 0.000004429 6 6 0.000003837 0.000002911 0.000001262 7 1 -0.000001575 0.000000998 0.000000818 8 1 -0.000000749 0.000001993 0.000001593 9 1 -0.000002623 -0.000001983 -0.000001547 10 6 -0.000005124 -0.000000306 0.000000510 11 6 -0.000016184 -0.000007734 -0.000010524 12 1 0.000006463 -0.000000489 0.000001532 13 1 0.000002701 -0.000000629 -0.000001650 14 1 0.000004774 -0.000000769 0.000002169 15 6 0.000002543 -0.000002712 0.000018701 16 1 -0.000002636 0.000001435 -0.000005423 17 1 -0.000004444 0.000004444 -0.000004248 18 1 -0.000002878 0.000000300 -0.000005883 19 6 0.000007930 -0.000018897 -0.000003634 20 1 0.000003460 0.000004717 -0.000001095 21 1 -0.000000870 0.000004087 0.000001004 22 1 -0.000001433 0.000004099 0.000001666 23 1 0.000000913 -0.000005921 0.000001264 24 1 0.000001399 -0.000002590 0.000000995 25 1 0.000001399 0.000001642 -0.000001584 26 1 0.000004325 0.000000341 -0.000002024 27 1 -0.000001310 -0.000006092 0.000002353 28 8 -0.000025995 -0.000042903 0.000019666 29 1 0.000002014 0.000005623 -0.000005266 30 1 -0.000002759 0.000001582 -0.000000639 31 1 -0.000000517 0.000002574 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056374 RMS 0.000010829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047450 RMS 0.000004327 Search for a local minimum. Step number 12 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.74D-07 DEPred=-1.85D-08 R= 9.45D+00 Trust test= 9.45D+00 RLast= 6.78D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00237 0.00241 0.00267 0.00365 Eigenvalues --- 0.00476 0.00480 0.00588 0.01768 0.01893 Eigenvalues --- 0.03481 0.03648 0.03864 0.04385 0.04623 Eigenvalues --- 0.04703 0.04719 0.04839 0.04992 0.05060 Eigenvalues --- 0.05243 0.05299 0.05320 0.05454 0.05500 Eigenvalues --- 0.05503 0.05510 0.05704 0.05976 0.06254 Eigenvalues --- 0.06418 0.07705 0.07965 0.08182 0.08283 Eigenvalues --- 0.08660 0.08919 0.09323 0.12219 0.13407 Eigenvalues --- 0.14482 0.14880 0.15449 0.15847 0.15982 Eigenvalues --- 0.15996 0.16000 0.16008 0.16023 0.16031 Eigenvalues --- 0.16047 0.16498 0.17072 0.18741 0.20460 Eigenvalues --- 0.23002 0.25776 0.27063 0.27540 0.27673 Eigenvalues --- 0.28201 0.28314 0.28509 0.29175 0.29535 Eigenvalues --- 0.30558 0.31757 0.31856 0.31914 0.31956 Eigenvalues --- 0.31978 0.32080 0.32151 0.32181 0.32186 Eigenvalues --- 0.32187 0.32195 0.32245 0.32261 0.32313 Eigenvalues --- 0.32325 0.32400 0.32810 0.33024 0.34212 Eigenvalues --- 0.43986 0.59452 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.61106849D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.43338 -0.22841 -0.50895 0.26613 0.03784 Iteration 1 RMS(Cart)= 0.00062425 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87410 -0.00001 0.00000 -0.00001 -0.00001 2.87409 R2 2.89989 0.00000 -0.00002 0.00002 0.00000 2.89990 R3 2.07040 0.00000 0.00001 -0.00001 0.00000 2.07040 R4 2.06564 0.00000 0.00001 0.00000 0.00000 2.06565 R5 2.88489 -0.00001 -0.00003 0.00000 -0.00003 2.88486 R6 2.08013 0.00000 -0.00001 -0.00001 -0.00002 2.08011 R7 2.70586 0.00005 0.00010 0.00003 0.00013 2.70598 R8 2.90093 0.00001 0.00001 0.00001 0.00002 2.90095 R9 2.07042 0.00000 0.00001 -0.00001 0.00000 2.07042 R10 2.07183 0.00000 0.00000 0.00000 0.00000 2.07183 R11 2.91303 -0.00001 -0.00001 0.00000 -0.00002 2.91302 R12 2.07090 0.00000 0.00000 -0.00001 -0.00001 2.07089 R13 2.06217 0.00000 0.00002 -0.00001 0.00001 2.06218 R14 2.91311 0.00000 0.00000 -0.00001 -0.00001 2.91310 R15 2.07784 0.00000 0.00000 0.00000 0.00000 2.07785 R16 2.96111 -0.00001 0.00005 -0.00004 0.00001 2.96112 R17 2.06175 0.00000 0.00001 0.00000 0.00000 2.06176 R18 2.07116 0.00000 0.00001 0.00000 0.00001 2.07117 R19 2.91371 0.00000 0.00000 -0.00001 -0.00001 2.91370 R20 2.91358 -0.00001 0.00000 -0.00002 -0.00002 2.91356 R21 2.90997 -0.00001 0.00000 -0.00001 -0.00002 2.90995 R22 2.06208 0.00000 0.00001 0.00000 0.00001 2.06209 R23 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R24 2.06587 0.00000 0.00001 0.00000 0.00001 2.06588 R25 2.06729 0.00000 0.00001 0.00000 0.00001 2.06730 R26 2.06198 0.00000 0.00001 0.00000 0.00002 2.06200 R27 2.06579 0.00000 0.00001 0.00000 0.00001 2.06579 R28 2.06378 0.00000 0.00000 -0.00001 0.00000 2.06378 R29 2.06625 0.00000 0.00001 0.00000 0.00001 2.06625 R30 2.06389 0.00000 0.00001 0.00000 0.00001 2.06391 R31 1.82112 -0.00001 -0.00001 0.00000 -0.00001 1.82111 A1 1.95046 0.00000 0.00003 0.00001 0.00004 1.95050 A2 1.88701 0.00000 -0.00003 0.00001 -0.00002 1.88698 A3 1.90942 0.00000 -0.00003 0.00003 0.00000 1.90942 A4 1.92097 0.00000 0.00001 -0.00002 -0.00001 1.92096 A5 1.92937 0.00000 0.00003 -0.00002 0.00001 1.92938 A6 1.86412 0.00000 0.00000 -0.00001 -0.00001 1.86411 A7 1.93047 0.00000 0.00001 0.00001 0.00002 1.93049 A8 1.89586 0.00000 0.00002 0.00001 0.00003 1.89589 A9 1.87442 0.00000 -0.00003 0.00002 -0.00001 1.87441 A10 1.89910 0.00000 0.00004 -0.00001 0.00004 1.89913 A11 1.95895 0.00000 0.00001 -0.00002 -0.00001 1.95894 A12 1.90393 0.00000 -0.00005 -0.00001 -0.00006 1.90387 A13 1.94955 0.00000 -0.00003 -0.00002 -0.00005 1.94949 A14 1.88876 0.00000 0.00002 0.00000 0.00002 1.88878 A15 1.91856 0.00000 0.00001 0.00002 0.00003 1.91859 A16 1.92139 0.00000 0.00000 0.00000 0.00001 1.92139 A17 1.91802 0.00000 0.00000 0.00000 -0.00001 1.91802 A18 1.86547 0.00000 0.00000 0.00001 0.00001 1.86548 A19 1.95403 0.00000 0.00001 0.00000 0.00000 1.95404 A20 1.90264 0.00000 -0.00003 -0.00002 -0.00004 1.90260 A21 1.89952 0.00000 0.00004 -0.00001 0.00003 1.89954 A22 1.91250 0.00000 -0.00003 0.00002 -0.00002 1.91249 A23 1.93453 0.00000 0.00002 0.00001 0.00003 1.93456 A24 1.85788 0.00000 0.00000 0.00000 0.00000 1.85788 A25 1.90006 0.00000 0.00001 0.00000 0.00000 1.90006 A26 1.86310 0.00000 0.00003 0.00000 0.00003 1.86313 A27 1.99316 0.00000 -0.00003 0.00001 -0.00002 1.99314 A28 1.86211 0.00000 -0.00001 -0.00003 -0.00003 1.86208 A29 1.99647 0.00000 0.00002 0.00000 0.00002 1.99649 A30 1.83850 0.00000 -0.00002 0.00001 -0.00001 1.83850 A31 1.95947 0.00000 -0.00002 0.00001 -0.00001 1.95946 A32 1.89498 0.00000 -0.00001 0.00000 -0.00001 1.89497 A33 1.90385 0.00000 0.00004 -0.00001 0.00003 1.90387 A34 1.93197 0.00000 -0.00001 -0.00001 -0.00002 1.93195 A35 1.91293 0.00000 0.00001 0.00001 0.00002 1.91294 A36 1.85763 0.00000 0.00000 0.00000 0.00000 1.85763 A37 1.91506 0.00000 -0.00004 -0.00001 -0.00005 1.91501 A38 1.91706 0.00000 0.00001 0.00002 0.00003 1.91709 A39 1.96293 0.00000 0.00000 0.00000 0.00001 1.96294 A40 1.87396 0.00000 0.00000 0.00001 0.00001 1.87397 A41 1.89699 0.00000 0.00003 0.00001 0.00004 1.89703 A42 1.89555 0.00000 -0.00001 -0.00002 -0.00003 1.89552 A43 1.96147 0.00000 0.00001 0.00001 0.00002 1.96149 A44 1.94023 0.00000 -0.00003 0.00001 -0.00001 1.94022 A45 1.92429 0.00001 0.00001 0.00002 0.00003 1.92432 A46 1.88413 0.00000 0.00001 -0.00002 -0.00001 1.88412 A47 1.87181 -0.00001 -0.00001 -0.00003 -0.00003 1.87178 A48 1.87859 0.00000 0.00000 -0.00001 0.00000 1.87859 A49 1.94193 0.00000 0.00001 0.00003 0.00004 1.94197 A50 1.95991 0.00000 -0.00002 0.00000 -0.00003 1.95988 A51 1.92355 0.00000 -0.00001 0.00001 0.00001 1.92356 A52 1.88434 0.00000 0.00002 -0.00001 0.00001 1.88435 A53 1.87843 0.00000 0.00000 -0.00001 -0.00002 1.87841 A54 1.87239 0.00000 0.00000 -0.00002 -0.00002 1.87237 A55 1.95485 0.00001 0.00000 0.00002 0.00002 1.95487 A56 1.92040 0.00000 0.00000 0.00001 0.00002 1.92042 A57 1.95408 0.00000 -0.00001 0.00001 -0.00001 1.95408 A58 1.87258 -0.00001 -0.00001 -0.00002 -0.00002 1.87256 A59 1.88520 0.00000 0.00002 -0.00001 0.00001 1.88521 A60 1.87300 0.00000 0.00000 -0.00002 -0.00002 1.87298 A61 1.89780 -0.00001 -0.00004 0.00000 -0.00004 1.89776 D1 -0.95650 0.00000 0.00000 0.00003 0.00002 -0.95648 D2 1.12666 0.00000 0.00006 0.00003 0.00010 1.12676 D3 -3.09959 0.00000 0.00000 0.00003 0.00004 -3.09955 D4 1.16020 0.00000 0.00001 0.00001 0.00002 1.16022 D5 -3.03982 0.00000 0.00007 0.00002 0.00009 -3.03973 D6 -0.98288 0.00000 0.00001 0.00002 0.00003 -0.98286 D7 -3.09907 0.00000 -0.00004 0.00003 -0.00001 -3.09909 D8 -1.01591 0.00000 0.00003 0.00003 0.00006 -1.01585 D9 1.04102 0.00000 -0.00003 0.00003 0.00000 1.04103 D10 0.97981 0.00000 -0.00004 -0.00005 -0.00008 0.97973 D11 3.12158 0.00000 -0.00007 -0.00005 -0.00012 3.12146 D12 -1.14403 0.00000 -0.00006 -0.00006 -0.00012 -1.14414 D13 -1.11710 0.00000 -0.00002 -0.00005 -0.00007 -1.11717 D14 1.02466 0.00000 -0.00005 -0.00006 -0.00011 1.02456 D15 3.04224 0.00000 -0.00004 -0.00006 -0.00010 3.04214 D16 3.11097 0.00000 -0.00004 -0.00001 -0.00005 3.11092 D17 -1.03045 0.00000 -0.00007 -0.00002 -0.00009 -1.03054 D18 0.98713 0.00000 -0.00006 -0.00003 -0.00009 0.98704 D19 0.96181 0.00000 0.00001 0.00001 0.00002 0.96183 D20 -1.15601 0.00000 0.00001 0.00002 0.00003 -1.15597 D21 3.09573 0.00000 -0.00001 0.00001 0.00000 3.09572 D22 -1.11940 0.00000 -0.00005 0.00000 -0.00005 -1.11945 D23 3.04597 0.00000 -0.00004 0.00001 -0.00004 3.04593 D24 1.01452 0.00000 -0.00007 -0.00001 -0.00007 1.01444 D25 3.05488 0.00000 -0.00002 0.00003 0.00001 3.05489 D26 0.93707 0.00000 -0.00002 0.00004 0.00002 0.93709 D27 -1.09438 0.00000 -0.00004 0.00003 -0.00002 -1.09440 D28 3.12043 0.00000 -0.00021 0.00039 0.00017 3.12060 D29 0.99503 0.00000 -0.00021 0.00037 0.00017 0.99520 D30 -1.11108 0.00000 -0.00023 0.00040 0.00017 -1.11091 D31 -0.98669 0.00000 -0.00003 -0.00004 -0.00007 -0.98676 D32 1.13223 0.00000 -0.00009 -0.00003 -0.00012 1.13211 D33 -3.13127 0.00000 -0.00009 -0.00004 -0.00013 -3.13140 D34 1.11212 0.00000 -0.00003 -0.00005 -0.00008 1.11204 D35 -3.05215 0.00000 -0.00008 -0.00005 -0.00013 -3.05228 D36 -1.03246 0.00000 -0.00008 -0.00006 -0.00014 -1.03260 D37 -3.12092 0.00000 -0.00002 -0.00005 -0.00007 -3.12099 D38 -1.00200 0.00000 -0.00008 -0.00004 -0.00012 -1.00212 D39 1.01769 0.00000 -0.00008 -0.00005 -0.00013 1.01756 D40 0.96610 0.00000 0.00003 0.00003 0.00006 0.96617 D41 -1.03791 0.00000 0.00002 0.00006 0.00009 -1.03782 D42 -3.06218 0.00000 0.00005 0.00004 0.00008 -3.06209 D43 -1.14712 0.00000 0.00008 0.00004 0.00013 -1.14699 D44 3.13206 0.00000 0.00008 0.00007 0.00015 3.13221 D45 1.10779 0.00000 0.00010 0.00005 0.00015 1.10793 D46 3.09070 0.00000 0.00010 0.00002 0.00012 3.09082 D47 1.08669 0.00000 0.00009 0.00005 0.00014 1.08683 D48 -0.93758 0.00000 0.00011 0.00003 0.00014 -0.93744 D49 -0.96342 0.00000 0.00002 0.00002 0.00004 -0.96338 D50 -3.08416 0.00000 0.00006 0.00002 0.00008 -3.08408 D51 1.15523 0.00000 0.00006 0.00002 0.00008 1.15531 D52 1.04123 0.00000 0.00006 0.00000 0.00006 1.04129 D53 -1.07951 0.00000 0.00009 0.00001 0.00010 -1.07941 D54 -3.12331 0.00000 0.00009 0.00000 0.00010 -3.12321 D55 3.06670 0.00000 0.00004 0.00000 0.00004 3.06674 D56 0.94595 0.00000 0.00007 0.00001 0.00008 0.94603 D57 -1.09784 0.00000 0.00008 0.00001 0.00008 -1.09776 D58 1.03761 0.00000 0.00069 0.00013 0.00082 1.03844 D59 3.09376 0.00000 0.00068 0.00014 0.00082 3.09459 D60 -1.07612 0.00000 0.00068 0.00012 0.00081 -1.07531 D61 -3.04000 0.00000 0.00070 0.00014 0.00083 -3.03917 D62 -0.98385 0.00000 0.00069 0.00015 0.00083 -0.98302 D63 1.12945 0.00000 0.00069 0.00013 0.00082 1.13027 D64 -1.00091 0.00000 0.00069 0.00011 0.00080 -1.00011 D65 1.05524 0.00000 0.00068 0.00013 0.00080 1.05604 D66 -3.11464 0.00000 0.00068 0.00011 0.00079 -3.11386 D67 -1.15185 0.00000 0.00040 0.00024 0.00064 -1.15121 D68 0.96221 0.00000 0.00040 0.00023 0.00064 0.96285 D69 3.04414 0.00000 0.00039 0.00025 0.00064 3.04478 D70 3.04853 0.00000 0.00041 0.00022 0.00063 3.04916 D71 -1.12059 0.00000 0.00041 0.00021 0.00062 -1.11997 D72 0.96134 0.00000 0.00040 0.00023 0.00063 0.96197 D73 1.00115 0.00000 0.00040 0.00024 0.00064 1.00179 D74 3.11522 0.00000 0.00040 0.00024 0.00063 3.11585 D75 -1.08604 0.00000 0.00039 0.00025 0.00064 -1.08540 D76 -0.93127 0.00000 0.00039 0.00009 0.00048 -0.93078 D77 1.18319 0.00000 0.00041 0.00010 0.00050 1.18369 D78 -3.01360 0.00000 0.00039 0.00008 0.00047 -3.01313 D79 1.15025 0.00000 0.00035 0.00010 0.00044 1.15069 D80 -3.01848 0.00000 0.00037 0.00010 0.00046 -3.01802 D81 -0.93209 0.00000 0.00035 0.00008 0.00043 -0.93165 D82 -3.08462 0.00000 0.00038 0.00010 0.00048 -3.08414 D83 -0.97016 0.00000 0.00040 0.00010 0.00050 -0.96966 D84 1.11623 0.00000 0.00038 0.00008 0.00047 1.11670 D85 1.07728 0.00000 0.00048 0.00032 0.00080 1.07808 D86 -3.12468 0.00000 0.00048 0.00032 0.00079 -3.12389 D87 -1.04342 0.00000 0.00046 0.00031 0.00078 -1.04264 D88 -1.04677 0.00000 0.00051 0.00032 0.00083 -1.04593 D89 1.03446 0.00000 0.00051 0.00032 0.00083 1.03529 D90 3.11572 0.00000 0.00049 0.00032 0.00081 3.11654 D91 -3.08033 0.00000 0.00049 0.00033 0.00082 -3.07951 D92 -0.99910 0.00000 0.00049 0.00032 0.00081 -0.99829 D93 1.08216 0.00000 0.00048 0.00032 0.00080 1.08295 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002840 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-9.261514D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006619 0.008816 0.009675 2 6 0 0.000638 0.000974 1.530546 3 6 0 1.426831 0.039169 2.073712 4 6 0 2.213555 1.234990 1.519041 5 6 0 2.244464 1.239748 -0.022143 6 6 0 0.796618 1.199482 -0.549867 7 1 0 0.784830 1.143191 -1.639385 8 1 0 0.281541 2.129047 -0.281810 9 1 0 2.719960 0.298146 -0.332458 10 6 0 3.128281 2.374797 -0.643342 11 6 0 4.583536 2.226756 -0.155836 12 1 0 4.681618 2.397247 0.917501 13 1 0 4.974239 1.228910 -0.375832 14 1 0 5.227124 2.952882 -0.659477 15 6 0 3.142112 2.245662 -2.179651 16 1 0 3.438892 1.239693 -2.490634 17 1 0 2.168130 2.461039 -2.621926 18 1 0 3.857756 2.950230 -2.611458 19 6 0 2.624555 3.782074 -0.273118 20 1 0 2.651437 3.955915 0.804729 21 1 0 3.257334 4.541400 -0.740632 22 1 0 1.602429 3.953742 -0.617547 23 1 0 1.754825 2.162468 1.879986 24 1 0 3.225168 1.211244 1.927599 25 1 0 1.923292 -0.898029 1.798815 26 1 0 1.408506 0.080400 3.169147 27 1 0 -0.538050 0.893219 1.884607 28 8 0 -0.707778 -1.170695 1.949838 29 1 0 -0.706839 -1.204875 2.912921 30 1 0 0.450798 -0.931860 -0.334111 31 1 0 -1.022867 0.024950 -0.357407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520904 0.000000 3 C 2.505628 1.526602 0.000000 4 C 2.941472 2.533759 1.535117 0.000000 5 C 2.554243 2.996692 2.550004 1.541502 0.000000 6 C 1.534559 2.529452 2.937117 2.507858 1.541548 7 H 2.147514 3.459492 3.926591 3.467757 2.180670 8 H 2.157759 2.809313 3.350785 2.788384 2.170564 9 H 2.750088 3.309654 2.743885 2.135924 1.099549 10 C 3.971029 4.488093 3.966418 2.609939 1.566958 11 C 5.088695 5.366651 4.440857 3.066858 2.542306 12 H 5.327698 5.294292 4.182224 2.793568 2.857001 13 H 5.129765 5.466151 4.472119 3.348426 2.752614 14 H 6.030668 6.389532 5.513826 4.096180 3.498183 15 C 4.430343 5.354722 5.089390 3.945123 2.544106 16 H 4.421210 5.433775 5.130585 4.192728 2.742281 17 H 4.196528 5.290838 5.335165 4.318896 2.873368 18 H 5.509402 6.382137 6.027810 4.765130 3.497572 19 C 4.601199 4.943163 4.577280 3.141399 2.582804 20 H 4.817340 4.816130 4.295448 2.847000 2.868258 21 H 5.628004 6.031566 5.616169 4.138591 3.527469 22 H 4.301448 4.775397 4.753692 3.511423 2.851749 23 H 3.345521 2.805591 2.157199 1.095869 2.170081 24 H 3.934885 3.466987 2.151540 1.091258 2.182679 25 H 2.774351 2.139339 1.095620 2.170783 2.826505 26 H 3.457265 2.161808 1.096365 2.168879 3.496748 27 H 2.143410 1.100748 2.150795 2.796744 3.390894 28 O 2.380303 1.431945 2.456760 3.808819 4.291233 29 H 3.226594 1.966101 2.608536 4.052721 4.827108 30 H 1.095607 2.133019 2.773652 3.352123 2.833804 31 H 1.093093 2.147675 3.451313 3.931881 3.501941 6 7 8 9 10 6 C 0.000000 7 H 1.091035 0.000000 8 H 1.096015 1.751634 0.000000 9 H 2.135162 2.483322 3.049697 0.000000 10 C 2.612806 2.828554 2.880109 2.139125 0.000000 11 C 3.943513 4.219621 4.304949 2.687685 1.541864 12 H 4.322155 4.826518 4.568474 3.133165 2.202178 13 H 4.181347 4.376649 4.779174 2.439257 2.189105 14 H 4.766110 4.895832 5.027935 3.666120 2.177058 15 C 3.041715 2.657839 3.434860 2.717196 1.541789 16 H 3.278690 2.788904 3.954583 2.461929 2.190304 17 H 2.786754 2.148401 3.024166 3.197543 2.200937 18 H 4.084831 3.695023 4.346368 3.677223 2.176404 19 C 3.176117 3.494993 2.867453 3.485739 1.539881 20 H 3.587924 4.167652 3.183461 3.831078 2.196411 21 H 4.154507 4.297540 3.858148 4.296578 2.172622 22 H 2.870515 3.100293 2.277493 3.833214 2.195895 23 H 2.783826 3.790223 2.616304 3.049933 2.880737 24 H 3.469269 4.322413 3.793256 2.489346 2.823647 25 H 3.344436 4.157390 4.023374 2.570572 4.257642 26 H 3.931643 4.963918 4.168467 3.745473 4.770426 27 H 2.793170 3.772402 2.625331 3.985489 4.693355 28 O 3.758919 4.523767 4.104547 4.372158 5.831848 29 H 4.475736 5.334977 4.722101 4.953232 6.337918 30 H 2.169969 2.474097 3.066030 2.581088 4.265973 31 H 2.174188 2.482277 2.476776 3.752868 4.778658 11 12 13 14 15 11 C 0.000000 12 H 1.091209 0.000000 13 H 1.093958 1.767300 0.000000 14 H 1.093215 1.758740 1.765357 0.000000 15 C 2.484731 3.461995 2.764821 2.675511 0.000000 16 H 2.781329 3.807845 2.613387 3.079923 1.093967 17 H 3.459867 4.341570 3.799648 3.667500 1.091162 18 H 2.660874 3.665800 3.034386 2.384408 1.093170 19 C 2.504072 2.750787 3.471342 2.758659 2.502658 20 H 2.765082 2.561990 3.771695 3.127960 3.474514 21 H 2.731002 3.061924 3.748790 2.531807 2.711911 22 H 3.476011 3.776301 4.341916 3.760570 2.779987 23 H 3.485729 3.089921 4.040405 4.373841 4.290937 24 H 2.686472 2.132639 2.892293 3.705954 4.236322 25 H 4.545529 4.386789 4.308275 5.638086 5.215027 26 H 5.073773 4.599016 5.157558 6.123019 6.025230 27 H 5.672069 5.517456 5.967210 6.629616 5.647202 28 O 6.631330 6.545343 6.591825 7.683455 6.598926 29 H 7.012947 6.781773 7.000989 8.078421 7.256371 30 H 5.204629 5.527144 5.013201 6.165255 4.554760 31 H 6.026636 6.308275 6.116791 6.908431 5.059564 16 17 18 19 20 16 H 0.000000 17 H 1.767416 0.000000 18 H 1.765215 1.759050 0.000000 19 C 3.470480 2.733195 2.771387 0.000000 20 H 4.342507 3.769642 3.759911 1.092106 0.000000 21 H 3.741222 3.008909 2.528303 1.093414 1.760126 22 H 3.774535 2.562365 3.173203 1.092173 1.767284 23 H 4.773879 4.530693 5.021549 2.831150 2.275201 24 H 4.423491 4.835028 4.901763 3.437013 3.020467 25 H 5.026556 5.557538 6.164556 5.166047 5.007911 26 H 6.123688 6.307218 6.902909 5.199072 4.706906 27 H 5.922740 5.485463 6.615815 4.796178 4.551821 28 O 6.536256 6.508561 7.657124 6.369921 6.235201 29 H 7.236118 7.234563 8.283670 6.791074 6.508167 30 H 4.277259 4.437915 5.644847 5.191350 5.479974 31 H 5.092500 4.609234 6.120335 5.237058 5.504867 21 22 23 24 25 21 H 0.000000 22 H 1.760455 0.000000 23 H 3.845060 3.077264 0.000000 24 H 4.267368 4.078277 1.751856 0.000000 25 H 6.149459 5.429681 3.066205 2.482035 0.000000 26 H 6.213297 5.420280 2.473233 2.473966 1.760721 27 H 5.882690 4.495467 2.620743 3.776876 3.045346 28 O 7.455788 6.179674 4.144788 4.598064 2.649469 29 H 7.879263 6.663951 4.297178 4.719021 2.872799 30 H 6.164291 5.027494 4.022136 4.171972 2.592056 31 H 6.234204 4.732363 4.158183 4.967328 3.765772 26 27 28 29 30 26 H 0.000000 27 H 2.469777 0.000000 28 O 2.744196 2.071908 0.000000 29 H 2.488427 2.342630 0.963690 0.000000 30 H 3.770238 3.038330 2.572113 3.458017 0.000000 31 H 4.283835 2.452666 2.617677 3.508189 1.757191 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761581 1.259689 -0.186802 2 6 0 -2.475849 0.008328 0.300091 3 6 0 -1.763037 -1.245908 -0.199214 4 6 0 -0.280274 -1.252231 0.198225 5 6 0 0.458068 0.001863 -0.310031 6 6 0 -0.277437 1.255620 0.203288 7 1 0 0.187099 2.162163 -0.187536 8 1 0 -0.193645 1.310040 1.294740 9 1 0 0.360630 0.004862 -1.405250 10 6 0 1.999992 -0.003401 -0.031103 11 6 0 2.647943 -1.225060 -0.713052 12 1 0 2.315314 -2.168865 -0.277933 13 1 0 2.419385 -1.247770 -1.782626 14 1 0 3.735312 -1.184921 -0.607521 15 6 0 2.645785 1.258519 -0.637422 16 1 0 2.392597 1.364058 -1.696441 17 1 0 2.334562 2.169951 -0.124522 18 1 0 3.734711 1.199047 -0.561767 19 6 0 2.325752 -0.047551 1.473279 20 1 0 1.945965 -0.954922 1.947762 21 1 0 3.408806 -0.031663 1.622599 22 1 0 1.911528 0.811058 2.006245 23 1 0 -0.203585 -1.306241 1.290073 24 1 0 0.184528 -2.160249 -0.189468 25 1 0 -1.860459 -1.284045 -1.289827 26 1 0 -2.259101 -2.140079 0.196251 27 1 0 -2.469583 0.005734 1.400818 28 8 0 -3.829805 0.081729 -0.160215 29 1 0 -4.296225 -0.712877 0.122188 30 1 0 -1.863635 1.307975 -1.276576 31 1 0 -2.261930 2.143704 0.216955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2390814 0.5948618 0.5400972 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.9532963247 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.11D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402052/Gau-3047.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000195 -0.000001 -0.000006 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.489488092 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0047 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 -0.000007513 -0.000009110 0.000011436 2 6 0.000013807 0.000027594 -0.000007654 3 6 -0.000007294 -0.000011002 0.000003877 4 6 0.000007926 0.000006643 -0.000006742 5 6 0.000005278 0.000008568 -0.000000174 6 6 0.000001890 0.000005699 0.000000064 7 1 -0.000002777 0.000000672 0.000003430 8 1 -0.000000451 -0.000000666 0.000001804 9 1 -0.000002450 -0.000000926 -0.000000472 10 6 -0.000004189 -0.000004622 0.000001279 11 6 -0.000008978 -0.000003284 -0.000007030 12 1 0.000004307 -0.000001556 -0.000001054 13 1 0.000001121 -0.000000113 -0.000001377 14 1 0.000002027 -0.000002433 0.000000301 15 6 0.000000663 -0.000001108 0.000009025 16 1 -0.000003347 0.000002048 -0.000003827 17 1 -0.000001529 0.000002333 -0.000002742 18 1 -0.000003270 -0.000000547 -0.000003232 19 6 0.000005142 -0.000010238 -0.000002030 20 1 0.000001724 0.000001681 0.000000226 21 1 -0.000000330 0.000000970 0.000001635 22 1 0.000001638 0.000003281 0.000002428 23 1 0.000002237 -0.000003377 0.000000980 24 1 -0.000000504 -0.000002917 -0.000000403 25 1 0.000000789 0.000001440 -0.000001179 26 1 0.000002797 -0.000000230 -0.000002861 27 1 0.000000418 -0.000001642 0.000001960 28 8 -0.000009662 -0.000017570 0.000004328 29 1 0.000002123 0.000004359 -0.000000873 30 1 -0.000002581 0.000002643 -0.000001401 31 1 0.000000988 0.000003410 0.000000276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027594 RMS 0.000005534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016400 RMS 0.000002100 Search for a local minimum. Step number 13 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -9.09D-08 DEPred=-9.26D-09 R= 9.82D+00 Trust test= 9.82D+00 RLast= 4.25D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00046 0.00239 0.00242 0.00269 0.00368 Eigenvalues --- 0.00477 0.00486 0.00586 0.01776 0.01908 Eigenvalues --- 0.03473 0.03641 0.03863 0.04383 0.04555 Eigenvalues --- 0.04703 0.04749 0.04860 0.04978 0.05083 Eigenvalues --- 0.05247 0.05273 0.05323 0.05449 0.05482 Eigenvalues --- 0.05500 0.05505 0.05586 0.05981 0.06292 Eigenvalues --- 0.06411 0.07722 0.08006 0.08184 0.08274 Eigenvalues --- 0.08625 0.08927 0.09288 0.12202 0.13382 Eigenvalues --- 0.14470 0.14984 0.15300 0.15797 0.15904 Eigenvalues --- 0.15983 0.16000 0.16011 0.16024 0.16048 Eigenvalues --- 0.16077 0.16269 0.16644 0.17509 0.20345 Eigenvalues --- 0.22076 0.26011 0.27131 0.27506 0.27545 Eigenvalues --- 0.27870 0.28237 0.28492 0.29015 0.29230 Eigenvalues --- 0.30470 0.31591 0.31882 0.31915 0.31972 Eigenvalues --- 0.31993 0.32047 0.32158 0.32181 0.32186 Eigenvalues --- 0.32187 0.32197 0.32214 0.32246 0.32304 Eigenvalues --- 0.32321 0.32468 0.32812 0.32988 0.35073 Eigenvalues --- 0.37749 0.59171 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.68294290D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.32448 -0.25891 -0.30392 0.24510 -0.00675 Iteration 1 RMS(Cart)= 0.00005363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87409 -0.00001 -0.00001 -0.00002 -0.00003 2.87406 R2 2.89990 0.00000 0.00000 0.00001 0.00001 2.89991 R3 2.07040 0.00000 0.00000 0.00000 0.00000 2.07040 R4 2.06565 0.00000 0.00000 0.00000 0.00000 2.06564 R5 2.88486 0.00000 -0.00003 0.00001 -0.00002 2.88484 R6 2.08011 0.00000 -0.00001 0.00000 -0.00001 2.08010 R7 2.70598 0.00002 0.00008 -0.00001 0.00007 2.70606 R8 2.90095 0.00001 0.00003 0.00001 0.00003 2.90098 R9 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 R10 2.07183 0.00000 0.00000 0.00000 -0.00001 2.07182 R11 2.91302 0.00000 -0.00002 0.00000 -0.00002 2.91300 R12 2.07089 0.00000 0.00000 0.00000 0.00000 2.07089 R13 2.06218 0.00000 0.00000 0.00000 0.00000 2.06218 R14 2.91310 0.00000 0.00000 0.00000 0.00000 2.91310 R15 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 R16 2.96112 -0.00001 -0.00002 -0.00001 -0.00003 2.96109 R17 2.06176 0.00000 0.00000 0.00000 0.00000 2.06175 R18 2.07117 0.00000 0.00000 0.00000 0.00000 2.07117 R19 2.91370 0.00000 -0.00001 0.00000 -0.00001 2.91369 R20 2.91356 0.00000 -0.00001 0.00000 -0.00001 2.91355 R21 2.90995 0.00000 -0.00002 0.00000 -0.00002 2.90994 R22 2.06209 0.00000 0.00001 0.00000 0.00001 2.06209 R23 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R24 2.06588 0.00000 0.00000 0.00000 0.00000 2.06588 R25 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 R26 2.06200 0.00000 0.00001 0.00000 0.00001 2.06200 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R29 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 R30 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R31 1.82111 0.00000 0.00000 0.00000 0.00000 1.82111 A1 1.95050 0.00000 -0.00001 -0.00001 -0.00002 1.95048 A2 1.88698 0.00000 0.00001 0.00001 0.00002 1.88701 A3 1.90942 0.00000 0.00001 0.00001 0.00002 1.90944 A4 1.92096 0.00000 0.00000 0.00000 0.00000 1.92096 A5 1.92938 0.00000 0.00000 -0.00001 -0.00002 1.92936 A6 1.86411 0.00000 0.00000 0.00000 0.00000 1.86411 A7 1.93049 0.00000 0.00001 0.00000 0.00001 1.93050 A8 1.89589 0.00000 0.00002 0.00000 0.00002 1.89591 A9 1.87441 0.00000 0.00000 -0.00002 -0.00002 1.87439 A10 1.89913 0.00000 0.00003 0.00001 0.00003 1.89917 A11 1.95894 0.00000 -0.00002 0.00000 -0.00002 1.95892 A12 1.90387 0.00000 -0.00004 0.00001 -0.00002 1.90385 A13 1.94949 0.00000 -0.00001 0.00001 0.00000 1.94949 A14 1.88878 0.00000 0.00001 0.00000 0.00001 1.88879 A15 1.91859 0.00000 0.00002 -0.00001 0.00001 1.91861 A16 1.92139 0.00000 -0.00001 0.00000 -0.00002 1.92138 A17 1.91802 0.00000 -0.00001 0.00000 -0.00001 1.91800 A18 1.86548 0.00000 0.00001 0.00000 0.00001 1.86549 A19 1.95404 0.00000 0.00000 0.00000 0.00000 1.95403 A20 1.90260 0.00000 -0.00001 0.00000 -0.00002 1.90258 A21 1.89954 0.00000 -0.00002 0.00000 -0.00001 1.89953 A22 1.91249 0.00000 0.00002 -0.00001 0.00001 1.91250 A23 1.93456 0.00000 0.00001 0.00001 0.00002 1.93458 A24 1.85788 0.00000 0.00001 0.00000 0.00000 1.85788 A25 1.90006 0.00000 0.00000 0.00000 0.00001 1.90007 A26 1.86313 0.00000 0.00000 -0.00001 -0.00001 1.86312 A27 1.99314 0.00000 0.00000 0.00000 0.00000 1.99314 A28 1.86208 0.00000 -0.00001 -0.00001 -0.00001 1.86206 A29 1.99649 0.00000 0.00000 0.00001 0.00001 1.99650 A30 1.83850 0.00000 0.00000 0.00000 0.00001 1.83851 A31 1.95946 0.00000 0.00000 0.00000 0.00001 1.95947 A32 1.89497 0.00000 0.00000 -0.00001 -0.00001 1.89496 A33 1.90387 0.00000 -0.00001 0.00000 -0.00001 1.90386 A34 1.93195 0.00000 0.00000 0.00000 0.00000 1.93195 A35 1.91294 0.00000 0.00000 0.00001 0.00001 1.91296 A36 1.85763 0.00000 0.00000 0.00000 0.00000 1.85763 A37 1.91501 0.00000 0.00000 0.00000 -0.00001 1.91500 A38 1.91709 0.00000 0.00000 0.00001 0.00001 1.91710 A39 1.96294 0.00000 0.00000 0.00000 0.00000 1.96294 A40 1.87397 0.00000 0.00001 0.00000 0.00001 1.87397 A41 1.89703 0.00000 0.00000 0.00000 -0.00001 1.89702 A42 1.89552 0.00000 0.00000 0.00000 0.00000 1.89552 A43 1.96149 0.00000 0.00001 0.00000 0.00001 1.96151 A44 1.94022 0.00000 0.00002 0.00000 0.00002 1.94024 A45 1.92432 0.00000 0.00002 0.00000 0.00002 1.92434 A46 1.88412 0.00000 -0.00001 -0.00001 -0.00001 1.88410 A47 1.87178 0.00000 -0.00003 0.00000 -0.00003 1.87175 A48 1.87859 0.00000 -0.00001 0.00000 -0.00001 1.87857 A49 1.94197 0.00000 0.00002 0.00001 0.00003 1.94200 A50 1.95988 0.00000 0.00001 0.00000 0.00001 1.95990 A51 1.92356 0.00000 0.00002 0.00000 0.00001 1.92357 A52 1.88435 0.00000 -0.00001 -0.00001 -0.00001 1.88433 A53 1.87841 0.00000 -0.00001 0.00000 -0.00001 1.87840 A54 1.87237 0.00000 -0.00003 0.00000 -0.00003 1.87234 A55 1.95487 0.00000 0.00002 0.00000 0.00002 1.95489 A56 1.92042 0.00000 0.00002 0.00000 0.00002 1.92044 A57 1.95408 0.00000 0.00001 0.00001 0.00002 1.95410 A58 1.87256 0.00000 -0.00002 0.00000 -0.00002 1.87254 A59 1.88521 0.00000 -0.00001 0.00000 -0.00002 1.88520 A60 1.87298 0.00000 -0.00002 0.00000 -0.00002 1.87296 A61 1.89776 -0.00001 -0.00003 -0.00002 -0.00005 1.89771 D1 -0.95648 0.00000 -0.00002 -0.00002 -0.00004 -0.95652 D2 1.12676 0.00000 0.00003 -0.00001 0.00002 1.12678 D3 -3.09955 0.00000 0.00000 0.00000 -0.00001 -3.09956 D4 1.16022 0.00000 -0.00002 -0.00002 -0.00004 1.16018 D5 -3.03973 0.00000 0.00003 -0.00001 0.00002 -3.03971 D6 -0.98286 0.00000 -0.00001 0.00000 -0.00001 -0.98286 D7 -3.09909 0.00000 -0.00002 0.00000 -0.00002 -3.09910 D8 -1.01585 0.00000 0.00003 0.00001 0.00004 -1.01580 D9 1.04103 0.00000 0.00000 0.00002 0.00001 1.04104 D10 0.97973 0.00000 0.00000 0.00002 0.00002 0.97975 D11 3.12146 0.00000 0.00000 0.00001 0.00002 3.12147 D12 -1.14414 0.00000 0.00000 0.00001 0.00001 -1.14414 D13 -1.11717 0.00000 0.00000 0.00001 0.00001 -1.11716 D14 1.02456 0.00000 0.00000 0.00000 0.00000 1.02456 D15 3.04214 0.00000 0.00000 -0.00001 0.00000 3.04214 D16 3.11092 0.00000 0.00001 0.00001 0.00002 3.11094 D17 -1.03054 0.00000 0.00001 0.00001 0.00002 -1.03053 D18 0.98704 0.00000 0.00001 0.00000 0.00001 0.98705 D19 0.96183 0.00000 0.00002 0.00001 0.00003 0.96186 D20 -1.15597 0.00000 0.00003 0.00001 0.00004 -1.15593 D21 3.09572 0.00000 0.00001 0.00001 0.00002 3.09574 D22 -1.11945 0.00000 -0.00003 0.00000 -0.00002 -1.11947 D23 3.04593 0.00000 -0.00001 0.00000 -0.00001 3.04592 D24 1.01444 0.00000 -0.00003 0.00000 -0.00003 1.01441 D25 3.05489 0.00000 0.00001 -0.00001 0.00000 3.05489 D26 0.93709 0.00000 0.00003 -0.00002 0.00001 0.93710 D27 -1.09440 0.00000 0.00000 -0.00002 -0.00001 -1.09441 D28 3.12060 0.00000 -0.00007 0.00018 0.00011 3.12071 D29 0.99520 0.00000 -0.00006 0.00019 0.00013 0.99533 D30 -1.11091 0.00000 -0.00006 0.00018 0.00012 -1.11079 D31 -0.98676 0.00000 0.00000 0.00001 0.00002 -0.98674 D32 1.13211 0.00000 0.00001 0.00000 0.00002 1.13212 D33 -3.13140 0.00000 0.00000 0.00000 0.00001 -3.13139 D34 1.11204 0.00000 0.00000 0.00002 0.00002 1.11205 D35 -3.05228 0.00000 0.00001 0.00001 0.00002 -3.05226 D36 -1.03260 0.00000 0.00000 0.00001 0.00001 -1.03259 D37 -3.12099 0.00000 -0.00001 0.00002 0.00001 -3.12098 D38 -1.00212 0.00000 0.00000 0.00001 0.00001 -1.00211 D39 1.01756 0.00000 -0.00001 0.00001 0.00000 1.01756 D40 0.96617 0.00000 -0.00001 -0.00002 -0.00003 0.96614 D41 -1.03782 0.00000 -0.00001 -0.00001 -0.00001 -1.03783 D42 -3.06209 0.00000 -0.00001 -0.00001 -0.00002 -3.06211 D43 -1.14699 0.00000 -0.00001 -0.00001 -0.00002 -1.14701 D44 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D45 1.10793 0.00000 -0.00001 0.00000 0.00000 1.10793 D46 3.09082 0.00000 -0.00003 -0.00001 -0.00004 3.09078 D47 1.08683 0.00000 -0.00002 0.00000 -0.00002 1.08681 D48 -0.93744 0.00000 -0.00003 0.00000 -0.00003 -0.93746 D49 -0.96338 0.00000 0.00000 0.00000 0.00000 -0.96338 D50 -3.08408 0.00000 0.00000 0.00002 0.00002 -3.08407 D51 1.15531 0.00000 0.00000 0.00001 0.00000 1.15531 D52 1.04129 0.00000 0.00000 -0.00002 -0.00001 1.04128 D53 -1.07941 0.00000 0.00000 0.00000 0.00000 -1.07941 D54 -3.12321 0.00000 0.00000 -0.00001 -0.00001 -3.12322 D55 3.06674 0.00000 0.00000 -0.00001 -0.00001 3.06673 D56 0.94603 0.00000 0.00000 0.00000 0.00000 0.94604 D57 -1.09776 0.00000 0.00000 -0.00001 -0.00001 -1.09777 D58 1.03844 0.00000 -0.00003 0.00007 0.00005 1.03849 D59 3.09459 0.00000 -0.00002 0.00007 0.00006 3.09465 D60 -1.07531 0.00000 -0.00002 0.00008 0.00006 -1.07525 D61 -3.03917 0.00000 -0.00003 0.00009 0.00006 -3.03911 D62 -0.98302 0.00000 -0.00002 0.00009 0.00007 -0.98295 D63 1.13027 0.00000 -0.00002 0.00009 0.00007 1.13034 D64 -1.00011 0.00000 -0.00003 0.00008 0.00005 -1.00006 D65 1.05604 0.00000 -0.00002 0.00009 0.00006 1.05610 D66 -3.11386 0.00000 -0.00003 0.00009 0.00006 -3.11379 D67 -1.15121 0.00000 -0.00001 0.00004 0.00003 -1.15118 D68 0.96285 0.00000 0.00000 0.00004 0.00004 0.96289 D69 3.04478 0.00000 0.00001 0.00004 0.00005 3.04483 D70 3.04916 0.00000 -0.00002 0.00004 0.00002 3.04918 D71 -1.11997 0.00000 -0.00001 0.00003 0.00003 -1.11994 D72 0.96197 0.00000 0.00000 0.00004 0.00004 0.96201 D73 1.00179 0.00000 -0.00002 0.00004 0.00002 1.00181 D74 3.11585 0.00000 -0.00001 0.00004 0.00003 3.11588 D75 -1.08540 0.00000 0.00001 0.00004 0.00004 -1.08536 D76 -0.93078 0.00000 0.00001 0.00005 0.00006 -0.93073 D77 1.18369 0.00000 0.00002 0.00005 0.00007 1.18376 D78 -3.01313 0.00000 0.00000 0.00005 0.00005 -3.01308 D79 1.15069 0.00000 0.00001 0.00005 0.00006 1.15075 D80 -3.01802 0.00000 0.00002 0.00005 0.00007 -3.01794 D81 -0.93165 0.00000 0.00000 0.00005 0.00005 -0.93161 D82 -3.08414 0.00000 0.00001 0.00004 0.00005 -3.08409 D83 -0.96966 0.00000 0.00002 0.00004 0.00007 -0.96960 D84 1.11670 0.00000 0.00000 0.00004 0.00004 1.11674 D85 1.07808 0.00000 0.00001 0.00000 0.00001 1.07809 D86 -3.12389 0.00000 0.00001 0.00000 0.00001 -3.12388 D87 -1.04264 0.00000 0.00000 0.00000 0.00001 -1.04264 D88 -1.04593 0.00000 0.00002 0.00001 0.00002 -1.04591 D89 1.03529 0.00000 0.00001 0.00001 0.00002 1.03531 D90 3.11654 0.00000 0.00001 0.00001 0.00002 3.11655 D91 -3.07951 0.00000 0.00001 0.00001 0.00002 -3.07949 D92 -0.99829 0.00000 0.00001 0.00001 0.00002 -0.99827 D93 1.08295 0.00000 0.00000 0.00001 0.00002 1.08297 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-2.113511D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5209 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5346 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0956 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5266 -DE/DX = 0.0 ! ! R6 R(2,27) 1.1007 -DE/DX = 0.0 ! ! R7 R(2,28) 1.4319 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5351 -DE/DX = 0.0 ! ! R9 R(3,25) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,26) 1.0964 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5415 -DE/DX = 0.0 ! ! R12 R(4,23) 1.0959 -DE/DX = 0.0 ! ! R13 R(4,24) 1.0913 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5415 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0995 -DE/DX = 0.0 ! ! R16 R(5,10) 1.567 -DE/DX = 0.0 ! ! R17 R(6,7) 1.091 -DE/DX = 0.0 ! ! R18 R(6,8) 1.096 -DE/DX = 0.0 ! ! R19 R(10,11) 1.5419 -DE/DX = 0.0 ! ! R20 R(10,15) 1.5418 -DE/DX = 0.0 ! ! R21 R(10,19) 1.5399 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0912 -DE/DX = 0.0 ! ! R23 R(11,13) 1.094 -DE/DX = 0.0 ! ! R24 R(11,14) 1.0932 -DE/DX = 0.0 ! ! R25 R(15,16) 1.094 -DE/DX = 0.0 ! ! R26 R(15,17) 1.0912 -DE/DX = 0.0 ! ! R27 R(15,18) 1.0932 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0921 -DE/DX = 0.0 ! ! R29 R(19,21) 1.0934 -DE/DX = 0.0 ! ! R30 R(19,22) 1.0922 -DE/DX = 0.0 ! ! R31 R(28,29) 0.9637 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7554 -DE/DX = 0.0 ! ! A2 A(2,1,30) 108.1163 -DE/DX = 0.0 ! ! A3 A(2,1,31) 109.4014 -DE/DX = 0.0 ! ! A4 A(6,1,30) 110.0631 -DE/DX = 0.0 ! ! A5 A(6,1,31) 110.5453 -DE/DX = 0.0 ! ! A6 A(30,1,31) 106.8056 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6091 -DE/DX = 0.0 ! ! A8 A(1,2,27) 108.6262 -DE/DX = 0.0 ! ! A9 A(1,2,28) 107.3958 -DE/DX = 0.0 ! ! A10 A(3,2,27) 108.8124 -DE/DX = 0.0 ! ! A11 A(3,2,28) 112.2391 -DE/DX = 0.0 ! ! A12 A(27,2,28) 109.0839 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.6977 -DE/DX = 0.0 ! ! A14 A(2,3,25) 108.2193 -DE/DX = 0.0 ! ! A15 A(2,3,26) 109.9272 -DE/DX = 0.0 ! ! A16 A(4,3,25) 110.0878 -DE/DX = 0.0 ! ! A17 A(4,3,26) 109.8943 -DE/DX = 0.0 ! ! A18 A(25,3,26) 106.8841 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.958 -DE/DX = 0.0 ! ! A20 A(3,4,23) 109.0108 -DE/DX = 0.0 ! ! A21 A(3,4,24) 108.8356 -DE/DX = 0.0 ! ! A22 A(5,4,23) 109.5775 -DE/DX = 0.0 ! ! A23 A(5,4,24) 110.8422 -DE/DX = 0.0 ! ! A24 A(23,4,24) 106.4484 -DE/DX = 0.0 ! ! A25 A(4,5,6) 108.8657 -DE/DX = 0.0 ! ! A26 A(4,5,9) 106.7496 -DE/DX = 0.0 ! ! A27 A(4,5,10) 114.1985 -DE/DX = 0.0 ! ! A28 A(6,5,9) 106.6891 -DE/DX = 0.0 ! ! A29 A(6,5,10) 114.3907 -DE/DX = 0.0 ! ! A30 A(9,5,10) 105.3381 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.269 -DE/DX = 0.0 ! ! A32 A(1,6,7) 108.5738 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.0839 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.6925 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.6035 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.4342 -DE/DX = 0.0 ! ! A37 A(5,10,11) 109.722 -DE/DX = 0.0 ! ! A38 A(5,10,15) 109.8413 -DE/DX = 0.0 ! ! A39 A(5,10,19) 112.468 -DE/DX = 0.0 ! ! A40 A(11,10,15) 107.3704 -DE/DX = 0.0 ! ! A41 A(11,10,19) 108.6916 -DE/DX = 0.0 ! ! A42 A(15,10,19) 108.6054 -DE/DX = 0.0 ! ! A43 A(10,11,12) 112.3854 -DE/DX = 0.0 ! ! A44 A(10,11,13) 111.1665 -DE/DX = 0.0 ! ! A45 A(10,11,14) 110.2553 -DE/DX = 0.0 ! ! A46 A(12,11,13) 107.952 -DE/DX = 0.0 ! ! A47 A(12,11,14) 107.2451 -DE/DX = 0.0 ! ! A48 A(13,11,14) 107.6351 -DE/DX = 0.0 ! ! A49 A(10,15,16) 111.267 -DE/DX = 0.0 ! ! A50 A(10,15,17) 112.2931 -DE/DX = 0.0 ! ! A51 A(10,15,18) 110.2117 -DE/DX = 0.0 ! ! A52 A(16,15,17) 107.9651 -DE/DX = 0.0 ! ! A53 A(16,15,18) 107.6251 -DE/DX = 0.0 ! ! A54 A(17,15,18) 107.2791 -DE/DX = 0.0 ! ! A55 A(10,19,20) 112.006 -DE/DX = 0.0 ! ! A56 A(10,19,21) 110.0319 -DE/DX = 0.0 ! ! A57 A(10,19,22) 111.9603 -DE/DX = 0.0 ! ! A58 A(20,19,21) 107.2896 -DE/DX = 0.0 ! ! A59 A(20,19,22) 108.0147 -DE/DX = 0.0 ! ! A60 A(21,19,22) 107.314 -DE/DX = 0.0 ! ! A61 A(2,28,29) 108.7335 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.8022 -DE/DX = 0.0 ! ! D2 D(6,1,2,27) 64.5587 -DE/DX = 0.0 ! ! D3 D(6,1,2,28) -177.5913 -DE/DX = 0.0 ! ! D4 D(30,1,2,3) 66.4756 -DE/DX = 0.0 ! ! D5 D(30,1,2,27) -174.1635 -DE/DX = 0.0 ! ! D6 D(30,1,2,28) -56.3135 -DE/DX = 0.0 ! ! D7 D(31,1,2,3) -177.5645 -DE/DX = 0.0 ! ! D8 D(31,1,2,27) -58.2036 -DE/DX = 0.0 ! ! D9 D(31,1,2,28) 59.6464 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 56.1343 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 178.8462 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.5547 -DE/DX = 0.0 ! ! D13 D(30,1,6,5) -64.0092 -DE/DX = 0.0 ! ! D14 D(30,1,6,7) 58.7027 -DE/DX = 0.0 ! ! D15 D(30,1,6,8) 174.3018 -DE/DX = 0.0 ! ! D16 D(31,1,6,5) 178.2424 -DE/DX = 0.0 ! ! D17 D(31,1,6,7) -59.0457 -DE/DX = 0.0 ! ! D18 D(31,1,6,8) 56.5534 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.1086 -DE/DX = 0.0 ! ! D20 D(1,2,3,25) -66.2324 -DE/DX = 0.0 ! ! D21 D(1,2,3,26) 177.3719 -DE/DX = 0.0 ! ! D22 D(27,2,3,4) -64.1399 -DE/DX = 0.0 ! ! D23 D(27,2,3,25) 174.5191 -DE/DX = 0.0 ! ! D24 D(27,2,3,26) 58.1234 -DE/DX = 0.0 ! ! D25 D(28,2,3,4) 175.0324 -DE/DX = 0.0 ! ! D26 D(28,2,3,25) 53.6913 -DE/DX = 0.0 ! ! D27 D(28,2,3,26) -62.7043 -DE/DX = 0.0 ! ! D28 D(1,2,28,29) 178.7973 -DE/DX = 0.0 ! ! D29 D(3,2,28,29) 57.0206 -DE/DX = 0.0 ! ! D30 D(27,2,28,29) -63.6504 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) -56.5372 -DE/DX = 0.0 ! ! D32 D(2,3,4,23) 64.8649 -DE/DX = 0.0 ! ! D33 D(2,3,4,24) -179.4158 -DE/DX = 0.0 ! ! D34 D(25,3,4,5) 63.715 -DE/DX = 0.0 ! ! D35 D(25,3,4,23) -174.8829 -DE/DX = 0.0 ! ! D36 D(25,3,4,24) -59.1637 -DE/DX = 0.0 ! ! D37 D(26,3,4,5) -178.8194 -DE/DX = 0.0 ! ! D38 D(26,3,4,23) -57.4172 -DE/DX = 0.0 ! ! D39 D(26,3,4,24) 58.302 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 55.3572 -DE/DX = 0.0 ! ! D41 D(3,4,5,9) -59.4627 -DE/DX = 0.0 ! ! D42 D(3,4,5,10) -175.445 -DE/DX = 0.0 ! ! D43 D(23,4,5,6) -65.7178 -DE/DX = 0.0 ! ! D44 D(23,4,5,9) 179.4622 -DE/DX = 0.0 ! ! D45 D(23,4,5,10) 63.48 -DE/DX = 0.0 ! ! D46 D(24,4,5,6) 177.0909 -DE/DX = 0.0 ! ! D47 D(24,4,5,9) 62.2709 -DE/DX = 0.0 ! ! D48 D(24,4,5,10) -53.7113 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) -55.1976 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) -176.705 -DE/DX = 0.0 ! ! D51 D(4,5,6,8) 66.1942 -DE/DX = 0.0 ! ! D52 D(9,5,6,1) 59.6616 -DE/DX = 0.0 ! ! D53 D(9,5,6,7) -61.8458 -DE/DX = 0.0 ! ! D54 D(9,5,6,8) -178.9466 -DE/DX = 0.0 ! ! D55 D(10,5,6,1) 175.7112 -DE/DX = 0.0 ! ! D56 D(10,5,6,7) 54.2038 -DE/DX = 0.0 ! ! D57 D(10,5,6,8) -62.897 -DE/DX = 0.0 ! ! D58 D(4,5,10,11) 59.4981 -DE/DX = 0.0 ! ! D59 D(4,5,10,15) 177.3069 -DE/DX = 0.0 ! ! D60 D(4,5,10,19) -61.6106 -DE/DX = 0.0 ! ! D61 D(6,5,10,11) -174.1315 -DE/DX = 0.0 ! ! D62 D(6,5,10,15) -56.3228 -DE/DX = 0.0 ! ! D63 D(6,5,10,19) 64.7597 -DE/DX = 0.0 ! ! D64 D(9,5,10,11) -57.3022 -DE/DX = 0.0 ! ! D65 D(9,5,10,15) 60.5066 -DE/DX = 0.0 ! ! D66 D(9,5,10,19) -178.4109 -DE/DX = 0.0 ! ! D67 D(5,10,11,12) -65.9596 -DE/DX = 0.0 ! ! D68 D(5,10,11,13) 55.167 -DE/DX = 0.0 ! ! D69 D(5,10,11,14) 174.4532 -DE/DX = 0.0 ! ! D70 D(15,10,11,12) 174.704 -DE/DX = 0.0 ! ! D71 D(15,10,11,13) -64.1693 -DE/DX = 0.0 ! ! D72 D(15,10,11,14) 55.1169 -DE/DX = 0.0 ! ! D73 D(19,10,11,12) 57.3984 -DE/DX = 0.0 ! ! D74 D(19,10,11,13) 178.5251 -DE/DX = 0.0 ! ! D75 D(19,10,11,14) -62.1888 -DE/DX = 0.0 ! ! D76 D(5,10,15,16) -53.33 -DE/DX = 0.0 ! ! D77 D(5,10,15,17) 67.8206 -DE/DX = 0.0 ! ! D78 D(5,10,15,18) -172.6396 -DE/DX = 0.0 ! ! D79 D(11,10,15,16) 65.9298 -DE/DX = 0.0 ! ! D80 D(11,10,15,17) -172.9195 -DE/DX = 0.0 ! ! D81 D(11,10,15,18) -53.3798 -DE/DX = 0.0 ! ! D82 D(19,10,15,16) -176.7082 -DE/DX = 0.0 ! ! D83 D(19,10,15,17) -55.5576 -DE/DX = 0.0 ! ! D84 D(19,10,15,18) 63.9822 -DE/DX = 0.0 ! ! D85 D(5,10,19,20) 61.7692 -DE/DX = 0.0 ! ! D86 D(5,10,19,21) -178.9854 -DE/DX = 0.0 ! ! D87 D(5,10,19,22) -59.7389 -DE/DX = 0.0 ! ! D88 D(11,10,19,20) -59.9275 -DE/DX = 0.0 ! ! D89 D(11,10,19,21) 59.3178 -DE/DX = 0.0 ! ! D90 D(11,10,19,22) 178.5644 -DE/DX = 0.0 ! ! D91 D(15,10,19,20) -176.4432 -DE/DX = 0.0 ! ! D92 D(15,10,19,21) -57.1978 -DE/DX = 0.0 ! ! D93 D(15,10,19,22) 62.0487 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006619 0.008816 0.009675 2 6 0 0.000638 0.000974 1.530546 3 6 0 1.426831 0.039169 2.073712 4 6 0 2.213555 1.234990 1.519041 5 6 0 2.244464 1.239748 -0.022143 6 6 0 0.796618 1.199482 -0.549867 7 1 0 0.784830 1.143191 -1.639385 8 1 0 0.281541 2.129047 -0.281810 9 1 0 2.719960 0.298146 -0.332458 10 6 0 3.128281 2.374797 -0.643342 11 6 0 4.583536 2.226756 -0.155836 12 1 0 4.681618 2.397247 0.917501 13 1 0 4.974239 1.228910 -0.375832 14 1 0 5.227124 2.952882 -0.659477 15 6 0 3.142112 2.245662 -2.179651 16 1 0 3.438892 1.239693 -2.490634 17 1 0 2.168130 2.461039 -2.621926 18 1 0 3.857756 2.950230 -2.611458 19 6 0 2.624555 3.782074 -0.273118 20 1 0 2.651437 3.955915 0.804729 21 1 0 3.257334 4.541400 -0.740632 22 1 0 1.602429 3.953742 -0.617547 23 1 0 1.754825 2.162468 1.879986 24 1 0 3.225168 1.211244 1.927599 25 1 0 1.923292 -0.898029 1.798815 26 1 0 1.408506 0.080400 3.169147 27 1 0 -0.538050 0.893219 1.884607 28 8 0 -0.707778 -1.170695 1.949838 29 1 0 -0.706839 -1.204875 2.912921 30 1 0 0.450798 -0.931860 -0.334111 31 1 0 -1.022867 0.024950 -0.357407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520904 0.000000 3 C 2.505628 1.526602 0.000000 4 C 2.941472 2.533759 1.535117 0.000000 5 C 2.554243 2.996692 2.550004 1.541502 0.000000 6 C 1.534559 2.529452 2.937117 2.507858 1.541548 7 H 2.147514 3.459492 3.926591 3.467757 2.180670 8 H 2.157759 2.809313 3.350785 2.788384 2.170564 9 H 2.750088 3.309654 2.743885 2.135924 1.099549 10 C 3.971029 4.488093 3.966418 2.609939 1.566958 11 C 5.088695 5.366651 4.440857 3.066858 2.542306 12 H 5.327698 5.294292 4.182224 2.793568 2.857001 13 H 5.129765 5.466151 4.472119 3.348426 2.752614 14 H 6.030668 6.389532 5.513826 4.096180 3.498183 15 C 4.430343 5.354722 5.089390 3.945123 2.544106 16 H 4.421210 5.433775 5.130585 4.192728 2.742281 17 H 4.196528 5.290838 5.335165 4.318896 2.873368 18 H 5.509402 6.382137 6.027810 4.765130 3.497572 19 C 4.601199 4.943163 4.577280 3.141399 2.582804 20 H 4.817340 4.816130 4.295448 2.847000 2.868258 21 H 5.628004 6.031566 5.616169 4.138591 3.527469 22 H 4.301448 4.775397 4.753692 3.511423 2.851749 23 H 3.345521 2.805591 2.157199 1.095869 2.170081 24 H 3.934885 3.466987 2.151540 1.091258 2.182679 25 H 2.774351 2.139339 1.095620 2.170783 2.826505 26 H 3.457265 2.161808 1.096365 2.168879 3.496748 27 H 2.143410 1.100748 2.150795 2.796744 3.390894 28 O 2.380303 1.431945 2.456760 3.808819 4.291233 29 H 3.226594 1.966101 2.608536 4.052721 4.827108 30 H 1.095607 2.133019 2.773652 3.352123 2.833804 31 H 1.093093 2.147675 3.451313 3.931881 3.501941 6 7 8 9 10 6 C 0.000000 7 H 1.091035 0.000000 8 H 1.096015 1.751634 0.000000 9 H 2.135162 2.483322 3.049697 0.000000 10 C 2.612806 2.828554 2.880109 2.139125 0.000000 11 C 3.943513 4.219621 4.304949 2.687685 1.541864 12 H 4.322155 4.826518 4.568474 3.133165 2.202178 13 H 4.181347 4.376649 4.779174 2.439257 2.189105 14 H 4.766110 4.895832 5.027935 3.666120 2.177058 15 C 3.041715 2.657839 3.434860 2.717196 1.541789 16 H 3.278690 2.788904 3.954583 2.461929 2.190304 17 H 2.786754 2.148401 3.024166 3.197543 2.200937 18 H 4.084831 3.695023 4.346368 3.677223 2.176404 19 C 3.176117 3.494993 2.867453 3.485739 1.539881 20 H 3.587924 4.167652 3.183461 3.831078 2.196411 21 H 4.154507 4.297540 3.858148 4.296578 2.172622 22 H 2.870515 3.100293 2.277493 3.833214 2.195895 23 H 2.783826 3.790223 2.616304 3.049933 2.880737 24 H 3.469269 4.322413 3.793256 2.489346 2.823647 25 H 3.344436 4.157390 4.023374 2.570572 4.257642 26 H 3.931643 4.963918 4.168467 3.745473 4.770426 27 H 2.793170 3.772402 2.625331 3.985489 4.693355 28 O 3.758919 4.523767 4.104547 4.372158 5.831848 29 H 4.475736 5.334977 4.722101 4.953232 6.337918 30 H 2.169969 2.474097 3.066030 2.581088 4.265973 31 H 2.174188 2.482277 2.476776 3.752868 4.778658 11 12 13 14 15 11 C 0.000000 12 H 1.091209 0.000000 13 H 1.093958 1.767300 0.000000 14 H 1.093215 1.758740 1.765357 0.000000 15 C 2.484731 3.461995 2.764821 2.675511 0.000000 16 H 2.781329 3.807845 2.613387 3.079923 1.093967 17 H 3.459867 4.341570 3.799648 3.667500 1.091162 18 H 2.660874 3.665800 3.034386 2.384408 1.093170 19 C 2.504072 2.750787 3.471342 2.758659 2.502658 20 H 2.765082 2.561990 3.771695 3.127960 3.474514 21 H 2.731002 3.061924 3.748790 2.531807 2.711911 22 H 3.476011 3.776301 4.341916 3.760570 2.779987 23 H 3.485729 3.089921 4.040405 4.373841 4.290937 24 H 2.686472 2.132639 2.892293 3.705954 4.236322 25 H 4.545529 4.386789 4.308275 5.638086 5.215027 26 H 5.073773 4.599016 5.157558 6.123019 6.025230 27 H 5.672069 5.517456 5.967210 6.629616 5.647202 28 O 6.631330 6.545343 6.591825 7.683455 6.598926 29 H 7.012947 6.781773 7.000989 8.078421 7.256371 30 H 5.204629 5.527144 5.013201 6.165255 4.554760 31 H 6.026636 6.308275 6.116791 6.908431 5.059564 16 17 18 19 20 16 H 0.000000 17 H 1.767416 0.000000 18 H 1.765215 1.759050 0.000000 19 C 3.470480 2.733195 2.771387 0.000000 20 H 4.342507 3.769642 3.759911 1.092106 0.000000 21 H 3.741222 3.008909 2.528303 1.093414 1.760126 22 H 3.774535 2.562365 3.173203 1.092173 1.767284 23 H 4.773879 4.530693 5.021549 2.831150 2.275201 24 H 4.423491 4.835028 4.901763 3.437013 3.020467 25 H 5.026556 5.557538 6.164556 5.166047 5.007911 26 H 6.123688 6.307218 6.902909 5.199072 4.706906 27 H 5.922740 5.485463 6.615815 4.796178 4.551821 28 O 6.536256 6.508561 7.657124 6.369921 6.235201 29 H 7.236118 7.234563 8.283670 6.791074 6.508167 30 H 4.277259 4.437915 5.644847 5.191350 5.479974 31 H 5.092500 4.609234 6.120335 5.237058 5.504867 21 22 23 24 25 21 H 0.000000 22 H 1.760455 0.000000 23 H 3.845060 3.077264 0.000000 24 H 4.267368 4.078277 1.751856 0.000000 25 H 6.149459 5.429681 3.066205 2.482035 0.000000 26 H 6.213297 5.420280 2.473233 2.473966 1.760721 27 H 5.882690 4.495467 2.620743 3.776876 3.045346 28 O 7.455788 6.179674 4.144788 4.598064 2.649469 29 H 7.879263 6.663951 4.297178 4.719021 2.872799 30 H 6.164291 5.027494 4.022136 4.171972 2.592056 31 H 6.234204 4.732363 4.158183 4.967328 3.765772 26 27 28 29 30 26 H 0.000000 27 H 2.469777 0.000000 28 O 2.744196 2.071908 0.000000 29 H 2.488427 2.342630 0.963690 0.000000 30 H 3.770238 3.038330 2.572113 3.458017 0.000000 31 H 4.283835 2.452666 2.617677 3.508189 1.757191 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761581 1.259689 -0.186802 2 6 0 -2.475849 0.008328 0.300091 3 6 0 -1.763037 -1.245908 -0.199214 4 6 0 -0.280274 -1.252231 0.198225 5 6 0 0.458068 0.001863 -0.310031 6 6 0 -0.277437 1.255620 0.203288 7 1 0 0.187099 2.162163 -0.187536 8 1 0 -0.193645 1.310040 1.294740 9 1 0 0.360630 0.004862 -1.405250 10 6 0 1.999992 -0.003401 -0.031103 11 6 0 2.647943 -1.225060 -0.713052 12 1 0 2.315314 -2.168865 -0.277933 13 1 0 2.419385 -1.247770 -1.782626 14 1 0 3.735312 -1.184921 -0.607521 15 6 0 2.645785 1.258519 -0.637422 16 1 0 2.392597 1.364058 -1.696441 17 1 0 2.334562 2.169951 -0.124522 18 1 0 3.734711 1.199047 -0.561767 19 6 0 2.325752 -0.047551 1.473279 20 1 0 1.945965 -0.954922 1.947762 21 1 0 3.408806 -0.031663 1.622599 22 1 0 1.911528 0.811058 2.006245 23 1 0 -0.203585 -1.306241 1.290073 24 1 0 0.184528 -2.160249 -0.189468 25 1 0 -1.860459 -1.284045 -1.289827 26 1 0 -2.259101 -2.140079 0.196251 27 1 0 -2.469583 0.005734 1.400818 28 8 0 -3.829805 0.081729 -0.160215 29 1 0 -4.296225 -0.712877 0.122188 30 1 0 -1.863635 1.307975 -1.276576 31 1 0 -2.261930 2.143704 0.216955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2390814 0.5948618 0.5400972 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12013 -10.21619 -10.18363 -10.17159 -10.16567 Alpha occ. eigenvalues -- -10.16529 -10.16319 -10.15998 -10.15589 -10.15570 Alpha occ. eigenvalues -- -10.15535 -1.02047 -0.84512 -0.80414 -0.74712 Alpha occ. eigenvalues -- -0.72475 -0.68763 -0.68597 -0.62024 -0.61238 Alpha occ. eigenvalues -- -0.56532 -0.53379 -0.51307 -0.48109 -0.46002 Alpha occ. eigenvalues -- -0.44515 -0.44184 -0.43644 -0.42718 -0.41259 Alpha occ. eigenvalues -- -0.38913 -0.38513 -0.38205 -0.36987 -0.36726 Alpha occ. eigenvalues -- -0.36230 -0.34785 -0.34505 -0.33669 -0.32382 Alpha occ. eigenvalues -- -0.31461 -0.30473 -0.29596 -0.27303 Alpha virt. eigenvalues -- -0.00336 0.00242 0.01319 0.01682 0.02328 Alpha virt. eigenvalues -- 0.03701 0.03726 0.04032 0.04562 0.05455 Alpha virt. eigenvalues -- 0.06540 0.06655 0.07078 0.07546 0.07746 Alpha virt. eigenvalues -- 0.08306 0.08326 0.10079 0.10323 0.10667 Alpha virt. eigenvalues -- 0.11013 0.11576 0.11754 0.12713 0.13267 Alpha virt. eigenvalues -- 0.13530 0.14090 0.14296 0.15281 0.15910 Alpha virt. eigenvalues -- 0.16178 0.16657 0.17137 0.17362 0.17717 Alpha virt. eigenvalues -- 0.18116 0.19010 0.19393 0.19631 0.19873 Alpha virt. eigenvalues -- 0.20144 0.21119 0.21285 0.21493 0.21964 Alpha virt. eigenvalues -- 0.22350 0.22955 0.23327 0.23889 0.24299 Alpha virt. eigenvalues -- 0.24715 0.25188 0.25397 0.26345 0.26801 Alpha virt. eigenvalues -- 0.27089 0.27399 0.28009 0.28388 0.28962 Alpha virt. eigenvalues -- 0.29098 0.29572 0.29759 0.31012 0.31384 Alpha virt. eigenvalues -- 0.32094 0.32560 0.32954 0.33279 0.34862 Alpha virt. eigenvalues -- 0.35394 0.36017 0.37278 0.38567 0.41385 Alpha virt. eigenvalues -- 0.42019 0.42858 0.43165 0.43844 0.44724 Alpha virt. eigenvalues -- 0.45932 0.47223 0.47736 0.50075 0.50602 Alpha virt. eigenvalues -- 0.51035 0.51332 0.53111 0.54426 0.54663 Alpha virt. eigenvalues -- 0.54875 0.55205 0.56839 0.57867 0.59082 Alpha virt. eigenvalues -- 0.59581 0.59959 0.61541 0.61954 0.62177 Alpha virt. eigenvalues -- 0.62447 0.63059 0.64488 0.64963 0.65053 Alpha virt. eigenvalues -- 0.65887 0.66522 0.66677 0.66831 0.68856 Alpha virt. eigenvalues -- 0.69257 0.69596 0.70027 0.71176 0.71595 Alpha virt. eigenvalues -- 0.72966 0.73669 0.74811 0.74977 0.75437 Alpha virt. eigenvalues -- 0.75694 0.76368 0.77026 0.78884 0.79322 Alpha virt. eigenvalues -- 0.81554 0.82332 0.84364 0.85416 0.86156 Alpha virt. eigenvalues -- 0.88604 0.89374 0.90957 0.91461 0.93377 Alpha virt. eigenvalues -- 0.93946 0.94140 0.98026 1.00978 1.02285 Alpha virt. eigenvalues -- 1.02979 1.03693 1.04772 1.06574 1.06895 Alpha virt. eigenvalues -- 1.08649 1.10084 1.11947 1.12184 1.13156 Alpha virt. eigenvalues -- 1.14960 1.16623 1.18031 1.18369 1.19709 Alpha virt. eigenvalues -- 1.20063 1.21783 1.22376 1.24354 1.24563 Alpha virt. eigenvalues -- 1.26088 1.27922 1.28704 1.28935 1.29563 Alpha virt. eigenvalues -- 1.30818 1.30973 1.32997 1.33764 1.34746 Alpha virt. eigenvalues -- 1.35996 1.37177 1.37684 1.39558 1.40179 Alpha virt. eigenvalues -- 1.41770 1.42219 1.43518 1.46340 1.47887 Alpha virt. eigenvalues -- 1.48847 1.49575 1.51204 1.52397 1.53140 Alpha virt. eigenvalues -- 1.55548 1.57401 1.58873 1.60029 1.61279 Alpha virt. eigenvalues -- 1.64508 1.66422 1.67754 1.73040 1.75548 Alpha virt. eigenvalues -- 1.78121 1.79261 1.80515 1.82555 1.83760 Alpha virt. eigenvalues -- 1.85052 1.87012 1.89523 1.90562 1.92269 Alpha virt. eigenvalues -- 1.92640 1.96264 1.96789 1.99108 2.00655 Alpha virt. eigenvalues -- 2.01227 2.05114 2.06153 2.07878 2.08654 Alpha virt. eigenvalues -- 2.10033 2.15208 2.17565 2.20633 2.21418 Alpha virt. eigenvalues -- 2.22366 2.23053 2.24967 2.25495 2.26696 Alpha virt. eigenvalues -- 2.28558 2.29510 2.30256 2.32267 2.33017 Alpha virt. eigenvalues -- 2.34330 2.35311 2.36035 2.37245 2.38426 Alpha virt. eigenvalues -- 2.39133 2.39713 2.39995 2.41406 2.41732 Alpha virt. eigenvalues -- 2.42456 2.43443 2.43657 2.47205 2.48900 Alpha virt. eigenvalues -- 2.49239 2.50923 2.54030 2.54731 2.57182 Alpha virt. eigenvalues -- 2.61846 2.62548 2.66666 2.68254 2.70244 Alpha virt. eigenvalues -- 2.72980 2.73362 2.75695 2.76467 2.77582 Alpha virt. eigenvalues -- 2.77815 2.79251 2.80417 2.85276 2.86234 Alpha virt. eigenvalues -- 2.88179 2.90427 2.91361 2.93583 2.97232 Alpha virt. eigenvalues -- 2.97633 2.98047 3.00774 3.02094 3.02812 Alpha virt. eigenvalues -- 3.06574 3.09022 3.16105 3.19636 3.20247 Alpha virt. eigenvalues -- 3.22942 3.24470 3.27021 3.30180 3.30913 Alpha virt. eigenvalues -- 3.31257 3.32871 3.34782 3.35314 3.35759 Alpha virt. eigenvalues -- 3.37672 3.39285 3.39407 3.44085 3.46262 Alpha virt. eigenvalues -- 3.49579 3.50241 3.52861 3.54103 3.57308 Alpha virt. eigenvalues -- 3.58306 3.59259 3.60263 3.60835 3.62718 Alpha virt. eigenvalues -- 3.63412 3.65054 3.65665 3.66688 3.67118 Alpha virt. eigenvalues -- 3.67904 3.68568 3.68993 3.71836 3.73224 Alpha virt. eigenvalues -- 3.75435 3.76062 3.77430 3.78185 3.79668 Alpha virt. eigenvalues -- 3.81820 3.83369 3.83694 3.86851 3.88640 Alpha virt. eigenvalues -- 3.89046 3.97749 3.98401 3.99700 4.01089 Alpha virt. eigenvalues -- 4.05188 4.06005 4.12341 4.17145 4.22261 Alpha virt. eigenvalues -- 4.23794 4.23943 4.24466 4.25778 4.26979 Alpha virt. eigenvalues -- 4.28841 4.29396 4.35202 4.36885 4.38174 Alpha virt. eigenvalues -- 4.41042 4.43328 4.44541 4.51693 4.52091 Alpha virt. eigenvalues -- 4.54240 4.54809 4.60179 4.60917 5.12024 Alpha virt. eigenvalues -- 5.45310 5.83199 6.90382 7.02744 7.07212 Alpha virt. eigenvalues -- 7.19059 7.36355 23.76616 23.88774 23.95595 Alpha virt. eigenvalues -- 23.98392 24.00632 24.01111 24.06627 24.08369 Alpha virt. eigenvalues -- 24.09142 24.14027 50.00078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.241111 -0.207120 -0.022848 -0.255758 0.094309 -0.007249 2 C -0.207120 5.322043 0.193438 -0.043463 -0.128492 0.058390 3 C -0.022848 0.193438 5.767893 -0.454705 0.245505 0.029583 4 C -0.255758 -0.043463 -0.454705 6.638579 -0.465485 0.010994 5 C 0.094309 -0.128492 0.245505 -0.465485 6.044670 -0.019886 6 C -0.007249 0.058390 0.029583 0.010994 -0.019886 5.503140 7 H -0.011642 0.001660 -0.012121 0.018506 -0.064561 0.426302 8 H -0.040111 0.008282 0.019771 -0.044203 0.029431 0.394559 9 H -0.012921 0.020827 -0.011615 -0.071188 0.495850 -0.073752 10 C -0.122120 0.072970 -0.180155 0.456269 -0.669225 0.221620 11 C -0.019985 0.024323 0.059709 -0.091329 0.168118 -0.107798 12 H -0.001641 0.000560 0.003731 0.009885 -0.043343 0.000430 13 H -0.000350 -0.000605 -0.002614 -0.010800 0.007986 -0.002028 14 H 0.000686 -0.000168 0.000462 0.003172 0.023114 0.002526 15 C 0.020581 -0.005362 -0.008055 -0.110178 0.118027 -0.032182 16 H -0.000946 -0.000710 -0.000049 -0.003311 0.018337 -0.015877 17 H 0.004938 0.000490 -0.001765 0.000202 -0.051136 0.014312 18 H 0.000769 -0.000186 0.000539 0.002515 0.025817 0.002394 19 C 0.030796 -0.049997 -0.029357 -0.036366 0.095109 -0.050278 20 H 0.000994 0.000493 0.000253 0.006134 -0.018016 -0.005802 21 H 0.000791 -0.000375 0.000799 0.002403 0.033225 0.002614 22 H 0.000346 0.000083 0.002249 -0.012486 0.005419 -0.000418 23 H 0.019465 -0.011296 -0.036967 0.413196 0.004069 -0.027920 24 H -0.003596 0.008350 0.019487 0.365265 -0.021942 0.004007 25 H -0.012757 -0.076253 0.502092 -0.116367 0.037630 0.014719 26 H 0.012588 -0.029497 0.420415 -0.041691 -0.003383 -0.002109 27 H -0.162191 0.477448 -0.049747 0.032017 0.008555 0.023355 28 O -0.165383 0.327563 -0.061568 0.041632 -0.014001 0.018118 29 H 0.030196 0.009172 -0.047372 0.013666 0.001603 -0.006080 30 H 0.441142 -0.032800 -0.009187 0.009062 0.031641 -0.096349 31 H 0.422331 -0.037873 0.019148 -0.003893 -0.006564 -0.029974 7 8 9 10 11 12 1 C -0.011642 -0.040111 -0.012921 -0.122120 -0.019985 -0.001641 2 C 0.001660 0.008282 0.020827 0.072970 0.024323 0.000560 3 C -0.012121 0.019771 -0.011615 -0.180155 0.059709 0.003731 4 C 0.018506 -0.044203 -0.071188 0.456269 -0.091329 0.009885 5 C -0.064561 0.029431 0.495850 -0.669225 0.168118 -0.043343 6 C 0.426302 0.394559 -0.073752 0.221620 -0.107798 0.000430 7 H 0.606267 -0.041730 -0.006837 0.011214 -0.002445 0.000022 8 H -0.041730 0.595846 0.008011 -0.040251 -0.000927 0.000028 9 H -0.006837 0.008011 0.635655 -0.048756 -0.008117 -0.000025 10 C 0.011214 -0.040251 -0.048756 5.732051 -0.012999 -0.008306 11 C -0.002445 -0.000927 -0.008117 -0.012999 5.595839 0.412716 12 H 0.000022 0.000028 -0.000025 -0.008306 0.412716 0.571359 13 H 0.000015 0.000031 0.003009 -0.030000 0.405016 -0.031608 14 H -0.000040 0.000003 -0.000069 -0.024994 0.408376 -0.030489 15 C -0.006788 0.004400 -0.007595 0.008268 -0.068259 0.021008 16 H 0.000147 0.000142 0.002784 -0.036806 -0.017628 -0.000099 17 H -0.002375 -0.000240 -0.000001 -0.007078 0.018785 -0.000495 18 H 0.000247 -0.000122 -0.000119 -0.028097 -0.021955 0.000249 19 C -0.005326 0.003444 0.009204 0.112609 -0.191622 -0.021898 20 H 0.000068 0.000163 -0.000250 -0.013458 -0.005637 0.001969 21 H -0.000128 -0.000054 -0.000224 -0.031090 -0.021541 0.000016 22 H -0.000587 -0.000795 -0.000263 -0.023057 0.019409 0.000050 23 H -0.000125 0.000410 0.008067 -0.035774 0.003926 -0.000091 24 H -0.000439 -0.000096 -0.007116 -0.008189 0.000911 -0.001422 25 H -0.000064 -0.000467 0.000292 -0.006506 0.000334 0.000018 26 H 0.000150 -0.000075 0.000043 0.001336 -0.000910 0.000028 27 H -0.000019 -0.000832 -0.000719 0.006876 0.000157 -0.000001 28 O -0.000501 -0.000281 -0.000674 0.000283 -0.000521 0.000001 29 H 0.000040 -0.000019 0.000028 0.000830 -0.000226 0.000000 30 H -0.007141 0.007273 0.000154 -0.000221 0.000755 0.000003 31 H -0.006126 -0.005939 0.000066 -0.002852 -0.000280 0.000000 13 14 15 16 17 18 1 C -0.000350 0.000686 0.020581 -0.000946 0.004938 0.000769 2 C -0.000605 -0.000168 -0.005362 -0.000710 0.000490 -0.000186 3 C -0.002614 0.000462 -0.008055 -0.000049 -0.001765 0.000539 4 C -0.010800 0.003172 -0.110178 -0.003311 0.000202 0.002515 5 C 0.007986 0.023114 0.118027 0.018337 -0.051136 0.025817 6 C -0.002028 0.002526 -0.032182 -0.015877 0.014312 0.002394 7 H 0.000015 -0.000040 -0.006788 0.000147 -0.002375 0.000247 8 H 0.000031 0.000003 0.004400 0.000142 -0.000240 -0.000122 9 H 0.003009 -0.000069 -0.007595 0.002784 -0.000001 -0.000119 10 C -0.030000 -0.024994 0.008268 -0.036806 -0.007078 -0.028097 11 C 0.405016 0.408376 -0.068259 -0.017628 0.018785 -0.021955 12 H -0.031608 -0.030489 0.021008 -0.000099 -0.000495 0.000249 13 H 0.560588 -0.029839 -0.016892 0.001180 -0.000068 0.000028 14 H -0.029839 0.560723 -0.025423 0.000062 0.000227 0.002863 15 C -0.016892 -0.025423 5.555145 0.408678 0.415953 0.407301 16 H 0.001180 0.000062 0.408678 0.559028 -0.031592 -0.029781 17 H -0.000068 0.000227 0.415953 -0.031592 0.568182 -0.030370 18 H 0.000028 0.002863 0.407301 -0.029781 -0.030370 0.561436 19 C 0.027169 -0.013724 -0.112063 0.025534 -0.019874 -0.015741 20 H -0.000103 0.000182 0.016632 -0.000475 0.000083 0.000022 21 H -0.000028 0.002285 -0.021680 0.000018 0.000005 0.002240 22 H -0.000482 0.000029 -0.005541 -0.000148 0.001907 0.000163 23 H 0.000100 -0.000112 -0.001394 0.000034 0.000034 -0.000001 24 H 0.000107 0.000130 -0.001781 0.000015 0.000018 -0.000037 25 H 0.000024 -0.000007 0.000727 0.000008 0.000003 0.000000 26 H 0.000012 -0.000001 -0.000445 0.000001 0.000000 -0.000001 27 H 0.000000 0.000000 -0.000263 0.000000 0.000000 0.000000 28 O 0.000000 0.000000 0.000034 -0.000002 0.000000 0.000000 29 H 0.000000 0.000000 0.000082 0.000000 0.000000 0.000000 30 H 0.000007 0.000000 -0.002263 0.000053 0.000024 -0.000007 31 H 0.000000 -0.000001 0.000803 0.000006 0.000010 -0.000002 19 20 21 22 23 24 1 C 0.030796 0.000994 0.000791 0.000346 0.019465 -0.003596 2 C -0.049997 0.000493 -0.000375 0.000083 -0.011296 0.008350 3 C -0.029357 0.000253 0.000799 0.002249 -0.036967 0.019487 4 C -0.036366 0.006134 0.002403 -0.012486 0.413196 0.365265 5 C 0.095109 -0.018016 0.033225 0.005419 0.004069 -0.021942 6 C -0.050278 -0.005802 0.002614 -0.000418 -0.027920 0.004007 7 H -0.005326 0.000068 -0.000128 -0.000587 -0.000125 -0.000439 8 H 0.003444 0.000163 -0.000054 -0.000795 0.000410 -0.000096 9 H 0.009204 -0.000250 -0.000224 -0.000263 0.008067 -0.007116 10 C 0.112609 -0.013458 -0.031090 -0.023057 -0.035774 -0.008189 11 C -0.191622 -0.005637 -0.021541 0.019409 0.003926 0.000911 12 H -0.021898 0.001969 0.000016 0.000050 -0.000091 -0.001422 13 H 0.027169 -0.000103 -0.000028 -0.000482 0.000100 0.000107 14 H -0.013724 0.000182 0.002285 0.000029 -0.000112 0.000130 15 C -0.112063 0.016632 -0.021680 -0.005541 -0.001394 -0.001781 16 H 0.025534 -0.000475 0.000018 -0.000148 0.000034 0.000015 17 H -0.019874 0.000083 0.000005 0.001907 0.000034 0.000018 18 H -0.015741 0.000022 0.002240 0.000163 -0.000001 -0.000037 19 C 5.544347 0.395863 0.412709 0.391948 0.006823 -0.011081 20 H 0.395863 0.567076 -0.030656 -0.032373 -0.001437 -0.000652 21 H 0.412709 -0.030656 0.558419 -0.030500 -0.000018 -0.000125 22 H 0.391948 -0.032373 -0.030500 0.565155 0.000188 0.000121 23 H 0.006823 -0.001437 -0.000018 0.000188 0.594147 -0.042334 24 H -0.011081 -0.000652 -0.000125 0.000121 -0.042334 0.612103 25 H 0.000633 -0.000005 0.000002 0.000003 0.007301 -0.006258 26 H 0.000479 0.000031 -0.000003 -0.000005 -0.006041 -0.006729 27 H 0.000009 0.000034 0.000002 0.000021 -0.001100 -0.000372 28 O 0.001054 0.000002 0.000000 0.000002 0.000226 -0.000612 29 H -0.000015 0.000000 0.000000 0.000000 0.000081 -0.000086 30 H 0.001295 0.000004 0.000001 -0.000004 -0.000475 -0.000082 31 H -0.000208 -0.000005 -0.000003 0.000036 -0.000060 0.000136 25 26 27 28 29 30 1 C -0.012757 0.012588 -0.162191 -0.165383 0.030196 0.441142 2 C -0.076253 -0.029497 0.477448 0.327563 0.009172 -0.032800 3 C 0.502092 0.420415 -0.049747 -0.061568 -0.047372 -0.009187 4 C -0.116367 -0.041691 0.032017 0.041632 0.013666 0.009062 5 C 0.037630 -0.003383 0.008555 -0.014001 0.001603 0.031641 6 C 0.014719 -0.002109 0.023355 0.018118 -0.006080 -0.096349 7 H -0.000064 0.000150 -0.000019 -0.000501 0.000040 -0.007141 8 H -0.000467 -0.000075 -0.000832 -0.000281 -0.000019 0.007273 9 H 0.000292 0.000043 -0.000719 -0.000674 0.000028 0.000154 10 C -0.006506 0.001336 0.006876 0.000283 0.000830 -0.000221 11 C 0.000334 -0.000910 0.000157 -0.000521 -0.000226 0.000755 12 H 0.000018 0.000028 -0.000001 0.000001 0.000000 0.000003 13 H 0.000024 0.000012 0.000000 0.000000 0.000000 0.000007 14 H -0.000007 -0.000001 0.000000 0.000000 0.000000 0.000000 15 C 0.000727 -0.000445 -0.000263 0.000034 0.000082 -0.002263 16 H 0.000008 0.000001 0.000000 -0.000002 0.000000 0.000053 17 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000024 18 H 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000007 19 C 0.000633 0.000479 0.000009 0.001054 -0.000015 0.001295 20 H -0.000005 0.000031 0.000034 0.000002 0.000000 0.000004 21 H 0.000002 -0.000003 0.000002 0.000000 0.000000 0.000001 22 H 0.000003 -0.000005 0.000021 0.000002 0.000000 -0.000004 23 H 0.007301 -0.006041 -0.001100 0.000226 0.000081 -0.000475 24 H -0.006258 -0.006729 -0.000372 -0.000612 -0.000086 -0.000082 25 H 0.569252 -0.041883 0.007454 -0.000298 -0.000415 -0.000274 26 H -0.041883 0.615888 -0.010658 -0.010411 0.009618 -0.000272 27 H 0.007454 -0.010658 0.654576 -0.056662 -0.007069 0.008210 28 O -0.000298 -0.010411 -0.056662 8.107334 0.229531 0.000185 29 H -0.000415 0.009618 -0.007069 0.229531 0.518583 -0.000739 30 H -0.000274 -0.000272 0.008210 0.000185 -0.000739 0.570440 31 H -0.000094 -0.000440 -0.007369 0.001162 -0.000905 -0.037676 31 1 C 0.422331 2 C -0.037873 3 C 0.019148 4 C -0.003893 5 C -0.006564 6 C -0.029974 7 H -0.006126 8 H -0.005939 9 H 0.000066 10 C -0.002852 11 C -0.000280 12 H 0.000000 13 H 0.000000 14 H -0.000001 15 C 0.000803 16 H 0.000006 17 H 0.000010 18 H -0.000002 19 C -0.000208 20 H -0.000005 21 H -0.000003 22 H 0.000036 23 H -0.000060 24 H 0.000136 25 H -0.000094 26 H -0.000440 27 H -0.007369 28 O 0.001162 29 H -0.000905 30 H -0.037676 31 H 0.581861 Mulliken charges: 1 1 C -0.274425 2 C 0.098104 3 C -0.356951 4 C -0.262274 5 C 0.017616 6 C -0.249361 7 H 0.104356 8 H 0.104347 9 H 0.066251 10 C 0.705606 11 C -0.546196 12 H 0.117344 13 H 0.120143 14 H 0.120028 15 C -0.551472 16 H 0.121399 17 H 0.119822 18 H 0.119836 19 C -0.501475 20 H 0.118865 21 H 0.120897 22 H 0.119530 23 H 0.107078 24 H 0.102300 25 H 0.121156 26 H 0.093964 27 H 0.078290 28 O -0.416215 29 H 0.249494 30 H 0.117240 31 H 0.114703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042482 2 C 0.176394 3 C -0.141831 4 C -0.052896 5 C 0.083867 6 C -0.040658 10 C 0.705606 11 C -0.188681 15 C -0.190415 19 C -0.142183 28 O -0.166721 Electronic spatial extent (au): = 2285.2057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9695 Y= -1.1622 Z= 0.7590 Tot= 1.6932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.8261 YY= -71.8230 ZZ= -72.9943 XY= 5.8119 XZ= -3.4541 YZ= -0.2488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6116 YY= 2.3914 ZZ= 1.2202 XY= 5.8119 XZ= -3.4541 YZ= -0.2488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0421 YYY= -0.0198 ZZZ= -2.2018 XYY= -12.0424 XXY= -26.8837 XXZ= 14.2899 XZZ= -6.9534 YZZ= 0.2813 YYZ= 1.5066 XYZ= 1.0363 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2229.1778 YYYY= -575.9764 ZZZZ= -325.8214 XXXY= 123.9316 XXXZ= -47.6155 YYYX= 2.4760 YYYZ= -0.3902 ZZZX= -5.0081 ZZZY= -0.2691 XXYY= -459.7826 XXZZ= -438.3573 YYZZ= -152.0338 XXYZ= -4.6113 YYXZ= 0.5675 ZZXY= 0.7772 N-N= 6.869532963247D+02 E-N=-2.461999126405D+03 KE= 4.662938953219D+02 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C10H20O1\CESCHWARZ\02-A ug-2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C10H20O trans 4-tBu-cyclohexanol\\0,1\C,0.0066190607,0.008815922,0.0096746433\ C,0.0006376971,0.0009738967,1.5305463326\C,1.4268305044,0.0391691693,2 .0737115789\C,2.2135553707,1.2349904749,1.5190409823\C,2.2444637157,1. 2397481129,-0.0221433013\C,0.7966182769,1.1994824101,-0.5498666385\H,0 .7848301235,1.143191053,-1.6393848645\H,0.2815406029,2.129047058,-0.28 1810439\H,2.7199600761,0.2981459077,-0.3324584064\C,3.1282810755,2.374 7972573,-0.643342026\C,4.5835360617,2.2267561517,-0.1558355041\H,4.681 617742,2.397246919,0.9175008509\H,4.9742385766,1.2289097176,-0.3758323 79\H,5.2271235476,2.9528819777,-0.6594774686\C,3.1421118796,2.24566199 26,-2.1796510324\H,3.4388922479,1.2396926104,-2.4906341992\H,2.1681300 076,2.4610385218,-2.6219258746\H,3.8577563613,2.9502304911,-2.61145760 81\C,2.6245545226,3.7820741546,-0.2731178845\H,2.6514374308,3.95591451 91,0.8047286407\H,3.2573340554,4.5413996758,-0.7406319712\H,1.60242919 21,3.9537415914,-0.617547031\H,1.7548253948,2.1624680698,1.8799859937\ H,3.2251676964,1.2112437883,1.9275990407\H,1.9232916924,-0.8980288406, 1.7988145653\H,1.4085060251,0.0804003438,3.1691474562\H,-0.5380500449, 0.8932192913,1.8846072066\O,-0.7077784617,-1.1706946643,1.9498382885\H ,-0.7068387433,-1.2048746405,2.9129211893\H,0.4507982089,-0.9318604202 ,-0.3341110121\H,-1.022867397,0.0249502567,-0.3574074455\\Version=EM64 L-G09RevD.01\State=1-A\HF=-468.4894881\RMSD=2.188e-09\RMSF=5.534e-06\D ipole=0.3626043,0.4736282,0.2965425\Quadrupole=-2.0332477,-2.8685651,4 .9018128,-3.4167667,-0.8942162,-0.4777589\PG=C01 [X(C10H20O1)]\\@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 4 hours 30 minutes 38.9 seconds. File lengths (MBytes): RWF= 105 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 2 19:44:33 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/402052/Gau-3047.chk" -------------------------------- C10H20O trans 4-tBu-cyclohexanol -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0066190607,0.008815922,0.0096746433 C,0,0.0006376971,0.0009738967,1.5305463326 C,0,1.4268305044,0.0391691693,2.0737115789 C,0,2.2135553707,1.2349904749,1.5190409823 C,0,2.2444637157,1.2397481129,-0.0221433013 C,0,0.7966182769,1.1994824101,-0.5498666385 H,0,0.7848301235,1.143191053,-1.6393848645 H,0,0.2815406029,2.129047058,-0.281810439 H,0,2.7199600761,0.2981459077,-0.3324584064 C,0,3.1282810755,2.3747972573,-0.643342026 C,0,4.5835360617,2.2267561517,-0.1558355041 H,0,4.681617742,2.397246919,0.9175008509 H,0,4.9742385766,1.2289097176,-0.375832379 H,0,5.2271235476,2.9528819777,-0.6594774686 C,0,3.1421118796,2.2456619926,-2.1796510324 H,0,3.4388922479,1.2396926104,-2.4906341992 H,0,2.1681300076,2.4610385218,-2.6219258746 H,0,3.8577563613,2.9502304911,-2.6114576081 C,0,2.6245545226,3.7820741546,-0.2731178845 H,0,2.6514374308,3.9559145191,0.8047286407 H,0,3.2573340554,4.5413996758,-0.7406319712 H,0,1.6024291921,3.9537415914,-0.617547031 H,0,1.7548253948,2.1624680698,1.8799859937 H,0,3.2251676964,1.2112437883,1.9275990407 H,0,1.9232916924,-0.8980288406,1.7988145653 H,0,1.4085060251,0.0804003438,3.1691474562 H,0,-0.5380500449,0.8932192913,1.8846072066 O,0,-0.7077784617,-1.1706946643,1.9498382885 H,0,-0.7068387433,-1.2048746405,2.9129211893 H,0,0.4507982089,-0.9318604202,-0.3341110121 H,0,-1.022867397,0.0249502567,-0.3574074455 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5209 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5346 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0956 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5266 calculate D2E/DX2 analytically ! ! R6 R(2,27) 1.1007 calculate D2E/DX2 analytically ! ! R7 R(2,28) 1.4319 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5351 calculate D2E/DX2 analytically ! ! R9 R(3,25) 1.0956 calculate D2E/DX2 analytically ! ! R10 R(3,26) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5415 calculate D2E/DX2 analytically ! ! R12 R(4,23) 1.0959 calculate D2E/DX2 analytically ! ! R13 R(4,24) 1.0913 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5415 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0995 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.567 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.091 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.096 calculate D2E/DX2 analytically ! ! R19 R(10,11) 1.5419 calculate D2E/DX2 analytically ! ! R20 R(10,15) 1.5418 calculate D2E/DX2 analytically ! ! R21 R(10,19) 1.5399 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0912 calculate D2E/DX2 analytically ! ! R23 R(11,13) 1.094 calculate D2E/DX2 analytically ! ! R24 R(11,14) 1.0932 calculate D2E/DX2 analytically ! ! R25 R(15,16) 1.094 calculate D2E/DX2 analytically ! ! R26 R(15,17) 1.0912 calculate D2E/DX2 analytically ! ! R27 R(15,18) 1.0932 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.0921 calculate D2E/DX2 analytically ! ! R29 R(19,21) 1.0934 calculate D2E/DX2 analytically ! ! R30 R(19,22) 1.0922 calculate D2E/DX2 analytically ! ! R31 R(28,29) 0.9637 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 111.7554 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 108.1163 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 109.4014 calculate D2E/DX2 analytically ! ! A4 A(6,1,30) 110.0631 calculate D2E/DX2 analytically ! ! A5 A(6,1,31) 110.5453 calculate D2E/DX2 analytically ! ! A6 A(30,1,31) 106.8056 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.6091 calculate D2E/DX2 analytically ! ! A8 A(1,2,27) 108.6262 calculate D2E/DX2 analytically ! ! A9 A(1,2,28) 107.3958 calculate D2E/DX2 analytically ! ! A10 A(3,2,27) 108.8124 calculate D2E/DX2 analytically ! ! A11 A(3,2,28) 112.2391 calculate D2E/DX2 analytically ! ! A12 A(27,2,28) 109.0839 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.6977 calculate D2E/DX2 analytically ! ! A14 A(2,3,25) 108.2193 calculate D2E/DX2 analytically ! ! A15 A(2,3,26) 109.9272 calculate D2E/DX2 analytically ! ! A16 A(4,3,25) 110.0878 calculate D2E/DX2 analytically ! ! A17 A(4,3,26) 109.8943 calculate D2E/DX2 analytically ! ! A18 A(25,3,26) 106.8841 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 111.958 calculate D2E/DX2 analytically ! ! A20 A(3,4,23) 109.0108 calculate D2E/DX2 analytically ! ! A21 A(3,4,24) 108.8356 calculate D2E/DX2 analytically ! ! A22 A(5,4,23) 109.5775 calculate D2E/DX2 analytically ! ! A23 A(5,4,24) 110.8422 calculate D2E/DX2 analytically ! ! A24 A(23,4,24) 106.4484 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 108.8657 calculate D2E/DX2 analytically ! ! A26 A(4,5,9) 106.7496 calculate D2E/DX2 analytically ! ! A27 A(4,5,10) 114.1985 calculate D2E/DX2 analytically ! ! A28 A(6,5,9) 106.6891 calculate D2E/DX2 analytically ! ! A29 A(6,5,10) 114.3907 calculate D2E/DX2 analytically ! ! A30 A(9,5,10) 105.3381 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 112.269 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 108.5738 calculate D2E/DX2 analytically ! ! A33 A(1,6,8) 109.0839 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 110.6925 calculate D2E/DX2 analytically ! ! A35 A(5,6,8) 109.6035 calculate D2E/DX2 analytically ! ! A36 A(7,6,8) 106.4342 calculate D2E/DX2 analytically ! ! A37 A(5,10,11) 109.722 calculate D2E/DX2 analytically ! ! A38 A(5,10,15) 109.8413 calculate D2E/DX2 analytically ! ! A39 A(5,10,19) 112.468 calculate D2E/DX2 analytically ! ! A40 A(11,10,15) 107.3704 calculate D2E/DX2 analytically ! ! A41 A(11,10,19) 108.6916 calculate D2E/DX2 analytically ! ! A42 A(15,10,19) 108.6054 calculate D2E/DX2 analytically ! ! A43 A(10,11,12) 112.3854 calculate D2E/DX2 analytically ! ! A44 A(10,11,13) 111.1665 calculate D2E/DX2 analytically ! ! A45 A(10,11,14) 110.2553 calculate D2E/DX2 analytically ! ! A46 A(12,11,13) 107.952 calculate D2E/DX2 analytically ! ! A47 A(12,11,14) 107.2451 calculate D2E/DX2 analytically ! ! A48 A(13,11,14) 107.6351 calculate D2E/DX2 analytically ! ! A49 A(10,15,16) 111.267 calculate D2E/DX2 analytically ! ! A50 A(10,15,17) 112.2931 calculate D2E/DX2 analytically ! ! A51 A(10,15,18) 110.2117 calculate D2E/DX2 analytically ! ! A52 A(16,15,17) 107.9651 calculate D2E/DX2 analytically ! ! A53 A(16,15,18) 107.6251 calculate D2E/DX2 analytically ! ! A54 A(17,15,18) 107.2791 calculate D2E/DX2 analytically ! ! A55 A(10,19,20) 112.006 calculate D2E/DX2 analytically ! ! A56 A(10,19,21) 110.0319 calculate D2E/DX2 analytically ! ! A57 A(10,19,22) 111.9603 calculate D2E/DX2 analytically ! ! A58 A(20,19,21) 107.2896 calculate D2E/DX2 analytically ! ! A59 A(20,19,22) 108.0147 calculate D2E/DX2 analytically ! ! A60 A(21,19,22) 107.314 calculate D2E/DX2 analytically ! ! A61 A(2,28,29) 108.7335 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -54.8022 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,27) 64.5587 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,28) -177.5913 calculate D2E/DX2 analytically ! ! D4 D(30,1,2,3) 66.4756 calculate D2E/DX2 analytically ! ! D5 D(30,1,2,27) -174.1635 calculate D2E/DX2 analytically ! ! D6 D(30,1,2,28) -56.3135 calculate D2E/DX2 analytically ! ! D7 D(31,1,2,3) -177.5645 calculate D2E/DX2 analytically ! ! D8 D(31,1,2,27) -58.2036 calculate D2E/DX2 analytically ! ! D9 D(31,1,2,28) 59.6464 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 56.1343 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 178.8462 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) -65.5547 calculate D2E/DX2 analytically ! ! D13 D(30,1,6,5) -64.0092 calculate D2E/DX2 analytically ! ! D14 D(30,1,6,7) 58.7027 calculate D2E/DX2 analytically ! ! D15 D(30,1,6,8) 174.3018 calculate D2E/DX2 analytically ! ! D16 D(31,1,6,5) 178.2424 calculate D2E/DX2 analytically ! ! D17 D(31,1,6,7) -59.0457 calculate D2E/DX2 analytically ! ! D18 D(31,1,6,8) 56.5534 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.1086 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,25) -66.2324 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,26) 177.3719 calculate D2E/DX2 analytically ! ! D22 D(27,2,3,4) -64.1399 calculate D2E/DX2 analytically ! ! D23 D(27,2,3,25) 174.5191 calculate D2E/DX2 analytically ! ! D24 D(27,2,3,26) 58.1234 calculate D2E/DX2 analytically ! ! D25 D(28,2,3,4) 175.0324 calculate D2E/DX2 analytically ! ! D26 D(28,2,3,25) 53.6913 calculate D2E/DX2 analytically ! ! D27 D(28,2,3,26) -62.7043 calculate D2E/DX2 analytically ! ! D28 D(1,2,28,29) 178.7973 calculate D2E/DX2 analytically ! ! D29 D(3,2,28,29) 57.0206 calculate D2E/DX2 analytically ! ! D30 D(27,2,28,29) -63.6504 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,5) -56.5372 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,23) 64.8649 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,24) -179.4158 calculate D2E/DX2 analytically ! ! D34 D(25,3,4,5) 63.715 calculate D2E/DX2 analytically ! ! D35 D(25,3,4,23) -174.8829 calculate D2E/DX2 analytically ! ! D36 D(25,3,4,24) -59.1637 calculate D2E/DX2 analytically ! ! D37 D(26,3,4,5) -178.8194 calculate D2E/DX2 analytically ! ! D38 D(26,3,4,23) -57.4172 calculate D2E/DX2 analytically ! ! D39 D(26,3,4,24) 58.302 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,6) 55.3572 calculate D2E/DX2 analytically ! ! D41 D(3,4,5,9) -59.4627 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,10) -175.445 calculate D2E/DX2 analytically ! ! D43 D(23,4,5,6) -65.7178 calculate D2E/DX2 analytically ! ! D44 D(23,4,5,9) 179.4622 calculate D2E/DX2 analytically ! ! D45 D(23,4,5,10) 63.48 calculate D2E/DX2 analytically ! ! D46 D(24,4,5,6) 177.0909 calculate D2E/DX2 analytically ! ! D47 D(24,4,5,9) 62.2709 calculate D2E/DX2 analytically ! ! D48 D(24,4,5,10) -53.7113 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,1) -55.1976 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,7) -176.705 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,8) 66.1942 calculate D2E/DX2 analytically ! ! D52 D(9,5,6,1) 59.6616 calculate D2E/DX2 analytically ! ! D53 D(9,5,6,7) -61.8458 calculate D2E/DX2 analytically ! ! D54 D(9,5,6,8) -178.9466 calculate D2E/DX2 analytically ! ! D55 D(10,5,6,1) 175.7112 calculate D2E/DX2 analytically ! ! D56 D(10,5,6,7) 54.2038 calculate D2E/DX2 analytically ! ! D57 D(10,5,6,8) -62.897 calculate D2E/DX2 analytically ! ! D58 D(4,5,10,11) 59.4981 calculate D2E/DX2 analytically ! ! D59 D(4,5,10,15) 177.3069 calculate D2E/DX2 analytically ! ! D60 D(4,5,10,19) -61.6106 calculate D2E/DX2 analytically ! ! D61 D(6,5,10,11) -174.1315 calculate D2E/DX2 analytically ! ! D62 D(6,5,10,15) -56.3228 calculate D2E/DX2 analytically ! ! D63 D(6,5,10,19) 64.7597 calculate D2E/DX2 analytically ! ! D64 D(9,5,10,11) -57.3022 calculate D2E/DX2 analytically ! ! D65 D(9,5,10,15) 60.5066 calculate D2E/DX2 analytically ! ! D66 D(9,5,10,19) -178.4109 calculate D2E/DX2 analytically ! ! D67 D(5,10,11,12) -65.9596 calculate D2E/DX2 analytically ! ! D68 D(5,10,11,13) 55.167 calculate D2E/DX2 analytically ! ! D69 D(5,10,11,14) 174.4532 calculate D2E/DX2 analytically ! ! D70 D(15,10,11,12) 174.704 calculate D2E/DX2 analytically ! ! D71 D(15,10,11,13) -64.1693 calculate D2E/DX2 analytically ! ! D72 D(15,10,11,14) 55.1169 calculate D2E/DX2 analytically ! ! D73 D(19,10,11,12) 57.3984 calculate D2E/DX2 analytically ! ! D74 D(19,10,11,13) 178.5251 calculate D2E/DX2 analytically ! ! D75 D(19,10,11,14) -62.1888 calculate D2E/DX2 analytically ! ! D76 D(5,10,15,16) -53.33 calculate D2E/DX2 analytically ! ! D77 D(5,10,15,17) 67.8206 calculate D2E/DX2 analytically ! ! D78 D(5,10,15,18) -172.6396 calculate D2E/DX2 analytically ! ! D79 D(11,10,15,16) 65.9298 calculate D2E/DX2 analytically ! ! D80 D(11,10,15,17) -172.9195 calculate D2E/DX2 analytically ! ! D81 D(11,10,15,18) -53.3798 calculate D2E/DX2 analytically ! ! D82 D(19,10,15,16) -176.7082 calculate D2E/DX2 analytically ! ! D83 D(19,10,15,17) -55.5576 calculate D2E/DX2 analytically ! ! D84 D(19,10,15,18) 63.9822 calculate D2E/DX2 analytically ! ! D85 D(5,10,19,20) 61.7692 calculate D2E/DX2 analytically ! ! D86 D(5,10,19,21) -178.9854 calculate D2E/DX2 analytically ! ! D87 D(5,10,19,22) -59.7389 calculate D2E/DX2 analytically ! ! D88 D(11,10,19,20) -59.9275 calculate D2E/DX2 analytically ! ! D89 D(11,10,19,21) 59.3178 calculate D2E/DX2 analytically ! ! D90 D(11,10,19,22) 178.5644 calculate D2E/DX2 analytically ! ! D91 D(15,10,19,20) -176.4432 calculate D2E/DX2 analytically ! ! D92 D(15,10,19,21) -57.1978 calculate D2E/DX2 analytically ! ! D93 D(15,10,19,22) 62.0487 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006619 0.008816 0.009675 2 6 0 0.000638 0.000974 1.530546 3 6 0 1.426831 0.039169 2.073712 4 6 0 2.213555 1.234990 1.519041 5 6 0 2.244464 1.239748 -0.022143 6 6 0 0.796618 1.199482 -0.549867 7 1 0 0.784830 1.143191 -1.639385 8 1 0 0.281541 2.129047 -0.281810 9 1 0 2.719960 0.298146 -0.332458 10 6 0 3.128281 2.374797 -0.643342 11 6 0 4.583536 2.226756 -0.155836 12 1 0 4.681618 2.397247 0.917501 13 1 0 4.974239 1.228910 -0.375832 14 1 0 5.227124 2.952882 -0.659477 15 6 0 3.142112 2.245662 -2.179651 16 1 0 3.438892 1.239693 -2.490634 17 1 0 2.168130 2.461039 -2.621926 18 1 0 3.857756 2.950230 -2.611458 19 6 0 2.624555 3.782074 -0.273118 20 1 0 2.651437 3.955915 0.804729 21 1 0 3.257334 4.541400 -0.740632 22 1 0 1.602429 3.953742 -0.617547 23 1 0 1.754825 2.162468 1.879986 24 1 0 3.225168 1.211244 1.927599 25 1 0 1.923292 -0.898029 1.798815 26 1 0 1.408506 0.080400 3.169147 27 1 0 -0.538050 0.893219 1.884607 28 8 0 -0.707778 -1.170695 1.949838 29 1 0 -0.706839 -1.204875 2.912921 30 1 0 0.450798 -0.931860 -0.334111 31 1 0 -1.022867 0.024950 -0.357407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520904 0.000000 3 C 2.505628 1.526602 0.000000 4 C 2.941472 2.533759 1.535117 0.000000 5 C 2.554243 2.996692 2.550004 1.541502 0.000000 6 C 1.534559 2.529452 2.937117 2.507858 1.541548 7 H 2.147514 3.459492 3.926591 3.467757 2.180670 8 H 2.157759 2.809313 3.350785 2.788384 2.170564 9 H 2.750088 3.309654 2.743885 2.135924 1.099549 10 C 3.971029 4.488093 3.966418 2.609939 1.566958 11 C 5.088695 5.366651 4.440857 3.066858 2.542306 12 H 5.327698 5.294292 4.182224 2.793568 2.857001 13 H 5.129765 5.466151 4.472119 3.348426 2.752614 14 H 6.030668 6.389532 5.513826 4.096180 3.498183 15 C 4.430343 5.354722 5.089390 3.945123 2.544106 16 H 4.421210 5.433775 5.130585 4.192728 2.742281 17 H 4.196528 5.290838 5.335165 4.318896 2.873368 18 H 5.509402 6.382137 6.027810 4.765130 3.497572 19 C 4.601199 4.943163 4.577280 3.141399 2.582804 20 H 4.817340 4.816130 4.295448 2.847000 2.868258 21 H 5.628004 6.031566 5.616169 4.138591 3.527469 22 H 4.301448 4.775397 4.753692 3.511423 2.851749 23 H 3.345521 2.805591 2.157199 1.095869 2.170081 24 H 3.934885 3.466987 2.151540 1.091258 2.182679 25 H 2.774351 2.139339 1.095620 2.170783 2.826505 26 H 3.457265 2.161808 1.096365 2.168879 3.496748 27 H 2.143410 1.100748 2.150795 2.796744 3.390894 28 O 2.380303 1.431945 2.456760 3.808819 4.291233 29 H 3.226594 1.966101 2.608536 4.052721 4.827108 30 H 1.095607 2.133019 2.773652 3.352123 2.833804 31 H 1.093093 2.147675 3.451313 3.931881 3.501941 6 7 8 9 10 6 C 0.000000 7 H 1.091035 0.000000 8 H 1.096015 1.751634 0.000000 9 H 2.135162 2.483322 3.049697 0.000000 10 C 2.612806 2.828554 2.880109 2.139125 0.000000 11 C 3.943513 4.219621 4.304949 2.687685 1.541864 12 H 4.322155 4.826518 4.568474 3.133165 2.202178 13 H 4.181347 4.376649 4.779174 2.439257 2.189105 14 H 4.766110 4.895832 5.027935 3.666120 2.177058 15 C 3.041715 2.657839 3.434860 2.717196 1.541789 16 H 3.278690 2.788904 3.954583 2.461929 2.190304 17 H 2.786754 2.148401 3.024166 3.197543 2.200937 18 H 4.084831 3.695023 4.346368 3.677223 2.176404 19 C 3.176117 3.494993 2.867453 3.485739 1.539881 20 H 3.587924 4.167652 3.183461 3.831078 2.196411 21 H 4.154507 4.297540 3.858148 4.296578 2.172622 22 H 2.870515 3.100293 2.277493 3.833214 2.195895 23 H 2.783826 3.790223 2.616304 3.049933 2.880737 24 H 3.469269 4.322413 3.793256 2.489346 2.823647 25 H 3.344436 4.157390 4.023374 2.570572 4.257642 26 H 3.931643 4.963918 4.168467 3.745473 4.770426 27 H 2.793170 3.772402 2.625331 3.985489 4.693355 28 O 3.758919 4.523767 4.104547 4.372158 5.831848 29 H 4.475736 5.334977 4.722101 4.953232 6.337918 30 H 2.169969 2.474097 3.066030 2.581088 4.265973 31 H 2.174188 2.482277 2.476776 3.752868 4.778658 11 12 13 14 15 11 C 0.000000 12 H 1.091209 0.000000 13 H 1.093958 1.767300 0.000000 14 H 1.093215 1.758740 1.765357 0.000000 15 C 2.484731 3.461995 2.764821 2.675511 0.000000 16 H 2.781329 3.807845 2.613387 3.079923 1.093967 17 H 3.459867 4.341570 3.799648 3.667500 1.091162 18 H 2.660874 3.665800 3.034386 2.384408 1.093170 19 C 2.504072 2.750787 3.471342 2.758659 2.502658 20 H 2.765082 2.561990 3.771695 3.127960 3.474514 21 H 2.731002 3.061924 3.748790 2.531807 2.711911 22 H 3.476011 3.776301 4.341916 3.760570 2.779987 23 H 3.485729 3.089921 4.040405 4.373841 4.290937 24 H 2.686472 2.132639 2.892293 3.705954 4.236322 25 H 4.545529 4.386789 4.308275 5.638086 5.215027 26 H 5.073773 4.599016 5.157558 6.123019 6.025230 27 H 5.672069 5.517456 5.967210 6.629616 5.647202 28 O 6.631330 6.545343 6.591825 7.683455 6.598926 29 H 7.012947 6.781773 7.000989 8.078421 7.256371 30 H 5.204629 5.527144 5.013201 6.165255 4.554760 31 H 6.026636 6.308275 6.116791 6.908431 5.059564 16 17 18 19 20 16 H 0.000000 17 H 1.767416 0.000000 18 H 1.765215 1.759050 0.000000 19 C 3.470480 2.733195 2.771387 0.000000 20 H 4.342507 3.769642 3.759911 1.092106 0.000000 21 H 3.741222 3.008909 2.528303 1.093414 1.760126 22 H 3.774535 2.562365 3.173203 1.092173 1.767284 23 H 4.773879 4.530693 5.021549 2.831150 2.275201 24 H 4.423491 4.835028 4.901763 3.437013 3.020467 25 H 5.026556 5.557538 6.164556 5.166047 5.007911 26 H 6.123688 6.307218 6.902909 5.199072 4.706906 27 H 5.922740 5.485463 6.615815 4.796178 4.551821 28 O 6.536256 6.508561 7.657124 6.369921 6.235201 29 H 7.236118 7.234563 8.283670 6.791074 6.508167 30 H 4.277259 4.437915 5.644847 5.191350 5.479974 31 H 5.092500 4.609234 6.120335 5.237058 5.504867 21 22 23 24 25 21 H 0.000000 22 H 1.760455 0.000000 23 H 3.845060 3.077264 0.000000 24 H 4.267368 4.078277 1.751856 0.000000 25 H 6.149459 5.429681 3.066205 2.482035 0.000000 26 H 6.213297 5.420280 2.473233 2.473966 1.760721 27 H 5.882690 4.495467 2.620743 3.776876 3.045346 28 O 7.455788 6.179674 4.144788 4.598064 2.649469 29 H 7.879263 6.663951 4.297178 4.719021 2.872799 30 H 6.164291 5.027494 4.022136 4.171972 2.592056 31 H 6.234204 4.732363 4.158183 4.967328 3.765772 26 27 28 29 30 26 H 0.000000 27 H 2.469777 0.000000 28 O 2.744196 2.071908 0.000000 29 H 2.488427 2.342630 0.963690 0.000000 30 H 3.770238 3.038330 2.572113 3.458017 0.000000 31 H 4.283835 2.452666 2.617677 3.508189 1.757191 31 31 H 0.000000 Stoichiometry C10H20O Framework group C1[X(C10H20O)] Deg. of freedom 87 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.761581 1.259689 -0.186802 2 6 0 -2.475849 0.008328 0.300091 3 6 0 -1.763037 -1.245908 -0.199214 4 6 0 -0.280274 -1.252231 0.198225 5 6 0 0.458068 0.001863 -0.310031 6 6 0 -0.277437 1.255620 0.203288 7 1 0 0.187099 2.162163 -0.187536 8 1 0 -0.193645 1.310040 1.294740 9 1 0 0.360630 0.004862 -1.405250 10 6 0 1.999992 -0.003401 -0.031103 11 6 0 2.647943 -1.225060 -0.713052 12 1 0 2.315314 -2.168865 -0.277933 13 1 0 2.419385 -1.247770 -1.782626 14 1 0 3.735312 -1.184921 -0.607521 15 6 0 2.645785 1.258519 -0.637422 16 1 0 2.392597 1.364058 -1.696441 17 1 0 2.334562 2.169951 -0.124522 18 1 0 3.734711 1.199047 -0.561767 19 6 0 2.325752 -0.047551 1.473279 20 1 0 1.945965 -0.954922 1.947762 21 1 0 3.408806 -0.031663 1.622599 22 1 0 1.911528 0.811058 2.006245 23 1 0 -0.203585 -1.306241 1.290073 24 1 0 0.184528 -2.160249 -0.189468 25 1 0 -1.860459 -1.284045 -1.289827 26 1 0 -2.259101 -2.140079 0.196251 27 1 0 -2.469583 0.005734 1.400818 28 8 0 -3.829805 0.081729 -0.160215 29 1 0 -4.296225 -0.712877 0.122188 30 1 0 -1.863635 1.307975 -1.276576 31 1 0 -2.261930 2.143704 0.216955 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2390814 0.5948618 0.5400972 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 439 symmetry adapted cartesian basis functions of A symmetry. There are 417 symmetry adapted basis functions of A symmetry. 417 basis functions, 622 primitive gaussians, 439 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 686.9532963247 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 417 RedAO= T EigKep= 4.11D-06 NBF= 417 NBsUse= 417 1.00D-06 EigRej= -1.00D+00 NBFU= 417 Initial guess from the checkpoint file: "/scratch/webmo-13362/402052/Gau-3047.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) = -468.489488092 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0047 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 417 NBasis= 417 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 417 NOA= 44 NOB= 44 NVA= 373 NVB= 373 **** Warning!!: The largest alpha MO coefficient is 0.87707802D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 32 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=1111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.71D-14 1.04D-09 XBig12= 8.19D+01 1.64D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.71D-14 1.04D-09 XBig12= 7.67D+00 3.19D-01. 93 vectors produced by pass 2 Test12= 1.71D-14 1.04D-09 XBig12= 1.16D-01 2.76D-02. 93 vectors produced by pass 3 Test12= 1.71D-14 1.04D-09 XBig12= 4.01D-04 2.28D-03. 93 vectors produced by pass 4 Test12= 1.71D-14 1.04D-09 XBig12= 4.95D-07 7.23D-05. 54 vectors produced by pass 5 Test12= 1.71D-14 1.04D-09 XBig12= 4.90D-10 1.53D-06. 17 vectors produced by pass 6 Test12= 1.71D-14 1.04D-09 XBig12= 8.96D-13 8.46D-08. 6 vectors produced by pass 7 Test12= 1.71D-14 1.04D-09 XBig12= 6.53D-14 2.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 542 with 96 vectors. Isotropic polarizability for W= 0.000000 122.86 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12013 -10.21619 -10.18363 -10.17159 -10.16567 Alpha occ. eigenvalues -- -10.16529 -10.16319 -10.15998 -10.15589 -10.15570 Alpha occ. eigenvalues -- -10.15535 -1.02047 -0.84512 -0.80414 -0.74712 Alpha occ. eigenvalues -- -0.72475 -0.68763 -0.68597 -0.62024 -0.61238 Alpha occ. eigenvalues -- -0.56532 -0.53379 -0.51307 -0.48109 -0.46002 Alpha occ. eigenvalues -- -0.44515 -0.44184 -0.43644 -0.42718 -0.41259 Alpha occ. eigenvalues -- -0.38913 -0.38513 -0.38205 -0.36987 -0.36726 Alpha occ. eigenvalues -- -0.36230 -0.34785 -0.34505 -0.33669 -0.32382 Alpha occ. eigenvalues -- -0.31461 -0.30473 -0.29596 -0.27303 Alpha virt. eigenvalues -- -0.00336 0.00242 0.01319 0.01682 0.02328 Alpha virt. eigenvalues -- 0.03701 0.03726 0.04032 0.04562 0.05455 Alpha virt. eigenvalues -- 0.06540 0.06655 0.07078 0.07546 0.07746 Alpha virt. eigenvalues -- 0.08306 0.08326 0.10079 0.10323 0.10667 Alpha virt. eigenvalues -- 0.11013 0.11576 0.11754 0.12713 0.13267 Alpha virt. eigenvalues -- 0.13530 0.14090 0.14296 0.15281 0.15910 Alpha virt. eigenvalues -- 0.16178 0.16657 0.17137 0.17362 0.17717 Alpha virt. eigenvalues -- 0.18116 0.19010 0.19393 0.19631 0.19873 Alpha virt. eigenvalues -- 0.20144 0.21119 0.21285 0.21493 0.21964 Alpha virt. eigenvalues -- 0.22350 0.22955 0.23327 0.23889 0.24299 Alpha virt. eigenvalues -- 0.24715 0.25188 0.25397 0.26345 0.26801 Alpha virt. eigenvalues -- 0.27089 0.27399 0.28009 0.28388 0.28962 Alpha virt. eigenvalues -- 0.29098 0.29572 0.29759 0.31012 0.31384 Alpha virt. eigenvalues -- 0.32094 0.32560 0.32954 0.33279 0.34862 Alpha virt. eigenvalues -- 0.35394 0.36017 0.37278 0.38567 0.41385 Alpha virt. eigenvalues -- 0.42019 0.42858 0.43165 0.43844 0.44724 Alpha virt. eigenvalues -- 0.45932 0.47223 0.47736 0.50075 0.50602 Alpha virt. eigenvalues -- 0.51035 0.51332 0.53111 0.54426 0.54663 Alpha virt. eigenvalues -- 0.54875 0.55205 0.56839 0.57867 0.59082 Alpha virt. eigenvalues -- 0.59581 0.59959 0.61541 0.61954 0.62177 Alpha virt. eigenvalues -- 0.62447 0.63059 0.64488 0.64963 0.65053 Alpha virt. eigenvalues -- 0.65887 0.66522 0.66677 0.66831 0.68856 Alpha virt. eigenvalues -- 0.69257 0.69596 0.70027 0.71176 0.71595 Alpha virt. eigenvalues -- 0.72966 0.73669 0.74811 0.74977 0.75437 Alpha virt. eigenvalues -- 0.75694 0.76368 0.77026 0.78884 0.79322 Alpha virt. eigenvalues -- 0.81554 0.82332 0.84364 0.85416 0.86156 Alpha virt. eigenvalues -- 0.88604 0.89374 0.90957 0.91461 0.93377 Alpha virt. eigenvalues -- 0.93946 0.94140 0.98026 1.00978 1.02285 Alpha virt. eigenvalues -- 1.02979 1.03693 1.04772 1.06574 1.06895 Alpha virt. eigenvalues -- 1.08649 1.10084 1.11947 1.12184 1.13156 Alpha virt. eigenvalues -- 1.14960 1.16623 1.18031 1.18369 1.19709 Alpha virt. eigenvalues -- 1.20063 1.21783 1.22376 1.24354 1.24563 Alpha virt. eigenvalues -- 1.26088 1.27922 1.28704 1.28935 1.29563 Alpha virt. eigenvalues -- 1.30818 1.30973 1.32997 1.33764 1.34746 Alpha virt. eigenvalues -- 1.35996 1.37177 1.37684 1.39558 1.40179 Alpha virt. eigenvalues -- 1.41770 1.42219 1.43518 1.46340 1.47887 Alpha virt. eigenvalues -- 1.48847 1.49575 1.51204 1.52397 1.53140 Alpha virt. eigenvalues -- 1.55548 1.57401 1.58873 1.60029 1.61279 Alpha virt. eigenvalues -- 1.64508 1.66422 1.67754 1.73040 1.75548 Alpha virt. eigenvalues -- 1.78121 1.79261 1.80515 1.82555 1.83760 Alpha virt. eigenvalues -- 1.85052 1.87012 1.89523 1.90562 1.92269 Alpha virt. eigenvalues -- 1.92640 1.96264 1.96789 1.99108 2.00655 Alpha virt. eigenvalues -- 2.01227 2.05114 2.06153 2.07878 2.08654 Alpha virt. eigenvalues -- 2.10033 2.15208 2.17565 2.20633 2.21418 Alpha virt. eigenvalues -- 2.22366 2.23053 2.24967 2.25495 2.26696 Alpha virt. eigenvalues -- 2.28558 2.29510 2.30256 2.32267 2.33017 Alpha virt. eigenvalues -- 2.34330 2.35311 2.36035 2.37245 2.38426 Alpha virt. eigenvalues -- 2.39133 2.39713 2.39995 2.41406 2.41732 Alpha virt. eigenvalues -- 2.42456 2.43443 2.43657 2.47205 2.48900 Alpha virt. eigenvalues -- 2.49239 2.50923 2.54030 2.54731 2.57182 Alpha virt. eigenvalues -- 2.61846 2.62548 2.66666 2.68254 2.70244 Alpha virt. eigenvalues -- 2.72980 2.73362 2.75695 2.76467 2.77582 Alpha virt. eigenvalues -- 2.77815 2.79251 2.80417 2.85276 2.86234 Alpha virt. eigenvalues -- 2.88179 2.90427 2.91361 2.93583 2.97232 Alpha virt. eigenvalues -- 2.97633 2.98047 3.00774 3.02094 3.02812 Alpha virt. eigenvalues -- 3.06574 3.09022 3.16105 3.19636 3.20247 Alpha virt. eigenvalues -- 3.22942 3.24470 3.27021 3.30180 3.30913 Alpha virt. eigenvalues -- 3.31257 3.32871 3.34782 3.35314 3.35759 Alpha virt. eigenvalues -- 3.37672 3.39285 3.39407 3.44085 3.46262 Alpha virt. eigenvalues -- 3.49579 3.50241 3.52861 3.54103 3.57308 Alpha virt. eigenvalues -- 3.58306 3.59259 3.60263 3.60835 3.62718 Alpha virt. eigenvalues -- 3.63412 3.65054 3.65665 3.66688 3.67118 Alpha virt. eigenvalues -- 3.67904 3.68568 3.68993 3.71836 3.73224 Alpha virt. eigenvalues -- 3.75435 3.76062 3.77430 3.78185 3.79668 Alpha virt. eigenvalues -- 3.81820 3.83369 3.83694 3.86851 3.88640 Alpha virt. eigenvalues -- 3.89046 3.97749 3.98401 3.99700 4.01089 Alpha virt. eigenvalues -- 4.05188 4.06005 4.12341 4.17145 4.22261 Alpha virt. eigenvalues -- 4.23794 4.23943 4.24466 4.25778 4.26979 Alpha virt. eigenvalues -- 4.28841 4.29396 4.35202 4.36885 4.38174 Alpha virt. eigenvalues -- 4.41042 4.43328 4.44541 4.51693 4.52091 Alpha virt. eigenvalues -- 4.54240 4.54809 4.60179 4.60917 5.12024 Alpha virt. eigenvalues -- 5.45310 5.83199 6.90382 7.02744 7.07212 Alpha virt. eigenvalues -- 7.19059 7.36355 23.76616 23.88774 23.95595 Alpha virt. eigenvalues -- 23.98392 24.00632 24.01111 24.06627 24.08369 Alpha virt. eigenvalues -- 24.09142 24.14027 50.00078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.241111 -0.207119 -0.022848 -0.255758 0.094309 -0.007249 2 C -0.207119 5.322043 0.193438 -0.043463 -0.128492 0.058390 3 C -0.022848 0.193438 5.767893 -0.454705 0.245505 0.029583 4 C -0.255758 -0.043463 -0.454705 6.638579 -0.465485 0.010994 5 C 0.094309 -0.128492 0.245505 -0.465485 6.044670 -0.019886 6 C -0.007249 0.058390 0.029583 0.010994 -0.019886 5.503141 7 H -0.011642 0.001660 -0.012121 0.018506 -0.064561 0.426302 8 H -0.040111 0.008282 0.019771 -0.044203 0.029431 0.394559 9 H -0.012921 0.020827 -0.011615 -0.071188 0.495850 -0.073752 10 C -0.122120 0.072970 -0.180155 0.456269 -0.669226 0.221620 11 C -0.019985 0.024323 0.059709 -0.091329 0.168118 -0.107798 12 H -0.001641 0.000560 0.003731 0.009885 -0.043343 0.000430 13 H -0.000350 -0.000605 -0.002614 -0.010800 0.007986 -0.002028 14 H 0.000686 -0.000168 0.000462 0.003172 0.023114 0.002526 15 C 0.020581 -0.005362 -0.008055 -0.110178 0.118027 -0.032182 16 H -0.000946 -0.000710 -0.000049 -0.003311 0.018337 -0.015877 17 H 0.004938 0.000490 -0.001765 0.000202 -0.051136 0.014312 18 H 0.000769 -0.000186 0.000539 0.002515 0.025817 0.002394 19 C 0.030796 -0.049997 -0.029357 -0.036366 0.095109 -0.050278 20 H 0.000994 0.000493 0.000253 0.006134 -0.018016 -0.005802 21 H 0.000791 -0.000375 0.000799 0.002403 0.033225 0.002614 22 H 0.000346 0.000083 0.002249 -0.012486 0.005419 -0.000418 23 H 0.019465 -0.011296 -0.036967 0.413196 0.004069 -0.027920 24 H -0.003596 0.008350 0.019487 0.365265 -0.021942 0.004007 25 H -0.012757 -0.076253 0.502092 -0.116367 0.037630 0.014719 26 H 0.012588 -0.029497 0.420415 -0.041691 -0.003383 -0.002109 27 H -0.162191 0.477448 -0.049747 0.032017 0.008555 0.023355 28 O -0.165383 0.327563 -0.061568 0.041632 -0.014001 0.018118 29 H 0.030196 0.009172 -0.047372 0.013666 0.001603 -0.006080 30 H 0.441142 -0.032800 -0.009187 0.009062 0.031641 -0.096349 31 H 0.422331 -0.037873 0.019148 -0.003893 -0.006564 -0.029974 7 8 9 10 11 12 1 C -0.011642 -0.040111 -0.012921 -0.122120 -0.019985 -0.001641 2 C 0.001660 0.008282 0.020827 0.072970 0.024323 0.000560 3 C -0.012121 0.019771 -0.011615 -0.180155 0.059709 0.003731 4 C 0.018506 -0.044203 -0.071188 0.456269 -0.091329 0.009885 5 C -0.064561 0.029431 0.495850 -0.669226 0.168118 -0.043343 6 C 0.426302 0.394559 -0.073752 0.221620 -0.107798 0.000430 7 H 0.606267 -0.041730 -0.006837 0.011214 -0.002445 0.000022 8 H -0.041730 0.595846 0.008011 -0.040251 -0.000927 0.000028 9 H -0.006837 0.008011 0.635655 -0.048756 -0.008117 -0.000025 10 C 0.011214 -0.040251 -0.048756 5.732051 -0.012999 -0.008306 11 C -0.002445 -0.000927 -0.008117 -0.012999 5.595839 0.412716 12 H 0.000022 0.000028 -0.000025 -0.008306 0.412716 0.571359 13 H 0.000015 0.000031 0.003009 -0.030000 0.405016 -0.031608 14 H -0.000040 0.000003 -0.000069 -0.024994 0.408376 -0.030489 15 C -0.006788 0.004400 -0.007595 0.008268 -0.068259 0.021008 16 H 0.000147 0.000142 0.002784 -0.036806 -0.017628 -0.000099 17 H -0.002375 -0.000240 -0.000001 -0.007078 0.018785 -0.000495 18 H 0.000247 -0.000122 -0.000119 -0.028097 -0.021955 0.000249 19 C -0.005326 0.003444 0.009204 0.112609 -0.191622 -0.021898 20 H 0.000068 0.000163 -0.000250 -0.013458 -0.005637 0.001969 21 H -0.000128 -0.000054 -0.000224 -0.031090 -0.021541 0.000016 22 H -0.000587 -0.000795 -0.000263 -0.023057 0.019409 0.000050 23 H -0.000125 0.000410 0.008067 -0.035774 0.003926 -0.000091 24 H -0.000439 -0.000096 -0.007116 -0.008189 0.000911 -0.001422 25 H -0.000064 -0.000467 0.000292 -0.006506 0.000334 0.000018 26 H 0.000150 -0.000075 0.000043 0.001336 -0.000910 0.000028 27 H -0.000019 -0.000832 -0.000719 0.006876 0.000157 -0.000001 28 O -0.000501 -0.000281 -0.000674 0.000283 -0.000521 0.000001 29 H 0.000040 -0.000019 0.000028 0.000830 -0.000226 0.000000 30 H -0.007141 0.007273 0.000154 -0.000221 0.000755 0.000003 31 H -0.006126 -0.005939 0.000066 -0.002852 -0.000280 0.000000 13 14 15 16 17 18 1 C -0.000350 0.000686 0.020581 -0.000946 0.004938 0.000769 2 C -0.000605 -0.000168 -0.005362 -0.000710 0.000490 -0.000186 3 C -0.002614 0.000462 -0.008055 -0.000049 -0.001765 0.000539 4 C -0.010800 0.003172 -0.110178 -0.003311 0.000202 0.002515 5 C 0.007986 0.023114 0.118027 0.018337 -0.051136 0.025817 6 C -0.002028 0.002526 -0.032182 -0.015877 0.014312 0.002394 7 H 0.000015 -0.000040 -0.006788 0.000147 -0.002375 0.000247 8 H 0.000031 0.000003 0.004400 0.000142 -0.000240 -0.000122 9 H 0.003009 -0.000069 -0.007595 0.002784 -0.000001 -0.000119 10 C -0.030000 -0.024994 0.008268 -0.036806 -0.007078 -0.028097 11 C 0.405016 0.408376 -0.068259 -0.017628 0.018785 -0.021955 12 H -0.031608 -0.030489 0.021008 -0.000099 -0.000495 0.000249 13 H 0.560588 -0.029839 -0.016892 0.001180 -0.000068 0.000028 14 H -0.029839 0.560723 -0.025423 0.000062 0.000227 0.002863 15 C -0.016892 -0.025423 5.555145 0.408678 0.415953 0.407301 16 H 0.001180 0.000062 0.408678 0.559027 -0.031592 -0.029781 17 H -0.000068 0.000227 0.415953 -0.031592 0.568182 -0.030370 18 H 0.000028 0.002863 0.407301 -0.029781 -0.030370 0.561436 19 C 0.027169 -0.013724 -0.112063 0.025534 -0.019874 -0.015741 20 H -0.000103 0.000182 0.016632 -0.000475 0.000083 0.000022 21 H -0.000028 0.002285 -0.021680 0.000018 0.000005 0.002240 22 H -0.000482 0.000029 -0.005541 -0.000148 0.001907 0.000163 23 H 0.000100 -0.000112 -0.001394 0.000034 0.000034 -0.000001 24 H 0.000107 0.000130 -0.001781 0.000015 0.000018 -0.000037 25 H 0.000024 -0.000007 0.000727 0.000008 0.000003 0.000000 26 H 0.000012 -0.000001 -0.000445 0.000001 0.000000 -0.000001 27 H 0.000000 0.000000 -0.000263 0.000000 0.000000 0.000000 28 O 0.000000 0.000000 0.000034 -0.000002 0.000000 0.000000 29 H 0.000000 0.000000 0.000082 0.000000 0.000000 0.000000 30 H 0.000007 0.000000 -0.002263 0.000053 0.000024 -0.000007 31 H 0.000000 -0.000001 0.000803 0.000006 0.000010 -0.000002 19 20 21 22 23 24 1 C 0.030796 0.000994 0.000791 0.000346 0.019465 -0.003596 2 C -0.049997 0.000493 -0.000375 0.000083 -0.011296 0.008350 3 C -0.029357 0.000253 0.000799 0.002249 -0.036967 0.019487 4 C -0.036366 0.006134 0.002403 -0.012486 0.413196 0.365265 5 C 0.095109 -0.018016 0.033225 0.005419 0.004069 -0.021942 6 C -0.050278 -0.005802 0.002614 -0.000418 -0.027920 0.004007 7 H -0.005326 0.000068 -0.000128 -0.000587 -0.000125 -0.000439 8 H 0.003444 0.000163 -0.000054 -0.000795 0.000410 -0.000096 9 H 0.009204 -0.000250 -0.000224 -0.000263 0.008067 -0.007116 10 C 0.112609 -0.013458 -0.031090 -0.023057 -0.035774 -0.008189 11 C -0.191622 -0.005637 -0.021541 0.019409 0.003926 0.000911 12 H -0.021898 0.001969 0.000016 0.000050 -0.000091 -0.001422 13 H 0.027169 -0.000103 -0.000028 -0.000482 0.000100 0.000107 14 H -0.013724 0.000182 0.002285 0.000029 -0.000112 0.000130 15 C -0.112063 0.016632 -0.021680 -0.005541 -0.001394 -0.001781 16 H 0.025534 -0.000475 0.000018 -0.000148 0.000034 0.000015 17 H -0.019874 0.000083 0.000005 0.001907 0.000034 0.000018 18 H -0.015741 0.000022 0.002240 0.000163 -0.000001 -0.000037 19 C 5.544347 0.395863 0.412709 0.391948 0.006823 -0.011081 20 H 0.395863 0.567076 -0.030656 -0.032373 -0.001437 -0.000652 21 H 0.412709 -0.030656 0.558419 -0.030500 -0.000018 -0.000125 22 H 0.391948 -0.032373 -0.030500 0.565155 0.000188 0.000121 23 H 0.006823 -0.001437 -0.000018 0.000188 0.594147 -0.042334 24 H -0.011081 -0.000652 -0.000125 0.000121 -0.042334 0.612103 25 H 0.000633 -0.000005 0.000002 0.000003 0.007301 -0.006258 26 H 0.000479 0.000031 -0.000003 -0.000005 -0.006041 -0.006729 27 H 0.000009 0.000034 0.000002 0.000021 -0.001100 -0.000372 28 O 0.001054 0.000002 0.000000 0.000002 0.000226 -0.000612 29 H -0.000015 0.000000 0.000000 0.000000 0.000081 -0.000086 30 H 0.001295 0.000004 0.000001 -0.000004 -0.000475 -0.000082 31 H -0.000208 -0.000005 -0.000003 0.000036 -0.000060 0.000136 25 26 27 28 29 30 1 C -0.012757 0.012588 -0.162191 -0.165383 0.030196 0.441142 2 C -0.076253 -0.029497 0.477448 0.327563 0.009172 -0.032800 3 C 0.502092 0.420415 -0.049747 -0.061568 -0.047372 -0.009187 4 C -0.116367 -0.041691 0.032017 0.041632 0.013666 0.009062 5 C 0.037630 -0.003383 0.008555 -0.014001 0.001603 0.031641 6 C 0.014719 -0.002109 0.023355 0.018118 -0.006080 -0.096349 7 H -0.000064 0.000150 -0.000019 -0.000501 0.000040 -0.007141 8 H -0.000467 -0.000075 -0.000832 -0.000281 -0.000019 0.007273 9 H 0.000292 0.000043 -0.000719 -0.000674 0.000028 0.000154 10 C -0.006506 0.001336 0.006876 0.000283 0.000830 -0.000221 11 C 0.000334 -0.000910 0.000157 -0.000521 -0.000226 0.000755 12 H 0.000018 0.000028 -0.000001 0.000001 0.000000 0.000003 13 H 0.000024 0.000012 0.000000 0.000000 0.000000 0.000007 14 H -0.000007 -0.000001 0.000000 0.000000 0.000000 0.000000 15 C 0.000727 -0.000445 -0.000263 0.000034 0.000082 -0.002263 16 H 0.000008 0.000001 0.000000 -0.000002 0.000000 0.000053 17 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000024 18 H 0.000000 -0.000001 0.000000 0.000000 0.000000 -0.000007 19 C 0.000633 0.000479 0.000009 0.001054 -0.000015 0.001295 20 H -0.000005 0.000031 0.000034 0.000002 0.000000 0.000004 21 H 0.000002 -0.000003 0.000002 0.000000 0.000000 0.000001 22 H 0.000003 -0.000005 0.000021 0.000002 0.000000 -0.000004 23 H 0.007301 -0.006041 -0.001100 0.000226 0.000081 -0.000475 24 H -0.006258 -0.006729 -0.000372 -0.000612 -0.000086 -0.000082 25 H 0.569252 -0.041883 0.007454 -0.000298 -0.000415 -0.000274 26 H -0.041883 0.615888 -0.010658 -0.010411 0.009618 -0.000272 27 H 0.007454 -0.010658 0.654576 -0.056662 -0.007069 0.008210 28 O -0.000298 -0.010411 -0.056662 8.107335 0.229531 0.000185 29 H -0.000415 0.009618 -0.007069 0.229531 0.518583 -0.000739 30 H -0.000274 -0.000272 0.008210 0.000185 -0.000739 0.570440 31 H -0.000094 -0.000440 -0.007369 0.001162 -0.000905 -0.037676 31 1 C 0.422331 2 C -0.037873 3 C 0.019148 4 C -0.003893 5 C -0.006564 6 C -0.029974 7 H -0.006126 8 H -0.005939 9 H 0.000066 10 C -0.002852 11 C -0.000280 12 H 0.000000 13 H 0.000000 14 H -0.000001 15 C 0.000803 16 H 0.000006 17 H 0.000010 18 H -0.000002 19 C -0.000208 20 H -0.000005 21 H -0.000003 22 H 0.000036 23 H -0.000060 24 H 0.000136 25 H -0.000094 26 H -0.000440 27 H -0.007369 28 O 0.001162 29 H -0.000905 30 H -0.037676 31 H 0.581861 Mulliken charges: 1 1 C -0.274425 2 C 0.098104 3 C -0.356951 4 C -0.262274 5 C 0.017617 6 C -0.249361 7 H 0.104356 8 H 0.104347 9 H 0.066251 10 C 0.705606 11 C -0.546197 12 H 0.117344 13 H 0.120143 14 H 0.120028 15 C -0.551472 16 H 0.121399 17 H 0.119822 18 H 0.119836 19 C -0.501475 20 H 0.118865 21 H 0.120897 22 H 0.119530 23 H 0.107078 24 H 0.102300 25 H 0.121156 26 H 0.093964 27 H 0.078290 28 O -0.416215 29 H 0.249494 30 H 0.117240 31 H 0.114703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042482 2 C 0.176394 3 C -0.141831 4 C -0.052896 5 C 0.083868 6 C -0.040658 10 C 0.705606 11 C -0.188681 15 C -0.190415 19 C -0.142183 28 O -0.166721 APT charges: 1 1 C 0.071745 2 C 0.503088 3 C 0.054073 4 C 0.064475 5 C 0.072055 6 C 0.070700 7 H -0.029470 8 H -0.032936 9 H -0.060975 10 C 0.131782 11 C 0.024356 12 H -0.014859 13 H -0.020480 14 H -0.030064 15 C 0.024358 16 H -0.020135 17 H -0.014412 18 H -0.029979 19 C 0.017657 20 H -0.016361 21 H -0.024983 22 H -0.015338 23 H -0.031575 24 H -0.031749 25 H -0.028934 26 H -0.065720 27 H -0.088539 28 O -0.642308 29 H 0.231876 30 H -0.025916 31 H -0.041432 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004396 2 C 0.414549 3 C -0.040581 4 C 0.001151 5 C 0.011080 6 C 0.008294 10 C 0.131782 11 C -0.041047 15 C -0.040168 19 C -0.039025 28 O -0.410432 Electronic spatial extent (au): = 2285.2057 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9695 Y= -1.1622 Z= 0.7590 Tot= 1.6932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.8261 YY= -71.8230 ZZ= -72.9943 XY= 5.8119 XZ= -3.4541 YZ= -0.2488 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6116 YY= 2.3914 ZZ= 1.2202 XY= 5.8119 XZ= -3.4541 YZ= -0.2488 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0421 YYY= -0.0198 ZZZ= -2.2018 XYY= -12.0424 XXY= -26.8837 XXZ= 14.2898 XZZ= -6.9534 YZZ= 0.2813 YYZ= 1.5066 XYZ= 1.0363 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2229.1778 YYYY= -575.9764 ZZZZ= -325.8214 XXXY= 123.9316 XXXZ= -47.6155 YYYX= 2.4760 YYYZ= -0.3902 ZZZX= -5.0081 ZZZY= -0.2691 XXYY= -459.7826 XXZZ= -438.3573 YYZZ= -152.0338 XXYZ= -4.6113 YYXZ= 0.5675 ZZXY= 0.7772 N-N= 6.869532963247D+02 E-N=-2.461999125069D+03 KE= 4.662938950627D+02 Exact polarizability: 142.162 1.055 117.784 0.139 -0.081 108.624 Approx polarizability: 173.594 1.196 168.579 1.279 -0.653 169.420 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 --- -16.0733 -0.0014 -0.0011 0.0007 7.6412 17.1357 Low frequencies --- 38.2637 78.4889 179.9977 Diagonal vibrational polarizability: 17.3785957 11.4850750 35.7461359 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 -- 37.1750 78.4751 179.9911 Red. masses -- 2.3627 3.8049 2.5369 Frc consts -- 0.0019 0.0138 0.0484 IR Inten -- 0.3616 0.6582 1.0491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.11 0.02 0.01 0.09 0.07 -0.02 -0.02 2 6 0.00 0.03 0.00 -0.05 0.00 -0.04 0.00 0.03 0.00 3 6 0.00 -0.01 0.12 0.02 -0.01 0.09 -0.07 -0.03 0.03 4 6 0.00 0.03 0.12 0.00 0.02 0.18 -0.03 -0.12 -0.04 5 6 0.00 -0.02 0.00 -0.02 0.00 0.12 0.00 -0.11 0.00 6 6 0.00 0.03 -0.12 -0.01 -0.02 0.18 0.03 -0.12 0.04 7 1 0.00 -0.01 -0.23 0.02 0.01 0.26 0.09 -0.12 0.12 8 1 0.01 0.15 -0.13 -0.05 -0.09 0.19 -0.01 -0.19 0.04 9 1 0.00 -0.12 0.00 -0.11 0.00 0.13 0.00 -0.09 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 11 6 0.02 0.07 -0.12 -0.07 0.00 -0.09 0.15 0.06 0.03 12 1 -0.05 0.01 -0.29 -0.03 0.00 -0.06 0.09 0.02 -0.08 13 1 0.10 0.23 -0.14 -0.18 0.01 -0.07 0.33 0.12 -0.01 14 1 0.01 0.01 -0.03 -0.06 0.00 -0.20 0.13 0.08 0.22 15 6 -0.02 0.06 0.13 -0.06 0.00 -0.09 -0.14 0.06 -0.03 16 1 -0.08 0.21 0.16 -0.17 0.00 -0.06 -0.32 0.11 0.02 17 1 0.03 -0.01 0.27 -0.01 0.00 -0.06 -0.09 0.02 0.07 18 1 -0.01 0.03 0.05 -0.05 0.00 -0.20 -0.13 0.10 -0.21 19 6 0.00 -0.15 0.00 0.14 0.00 -0.05 0.00 0.06 0.00 20 1 0.12 -0.26 -0.12 0.18 0.00 -0.02 0.20 -0.03 -0.01 21 1 0.00 -0.02 0.00 0.16 -0.01 -0.15 0.00 0.30 0.01 22 1 -0.12 -0.27 0.10 0.19 0.00 -0.02 -0.19 -0.04 0.01 23 1 -0.01 0.15 0.13 -0.05 0.09 0.19 0.03 -0.19 -0.05 24 1 0.01 -0.01 0.23 0.02 -0.01 0.26 -0.10 -0.12 -0.12 25 1 0.00 -0.12 0.12 0.10 -0.07 0.08 -0.11 -0.06 0.03 26 1 0.00 0.02 0.20 0.00 0.00 0.09 -0.10 0.01 0.07 27 1 0.00 0.13 0.00 -0.24 0.00 -0.04 -0.01 0.06 0.00 28 8 0.00 -0.01 -0.01 0.03 0.00 -0.28 0.01 0.14 -0.01 29 1 0.00 0.02 0.07 -0.03 0.01 -0.34 -0.10 0.23 0.07 30 1 0.00 -0.11 -0.12 0.10 0.07 0.08 0.10 -0.05 -0.02 31 1 0.00 0.02 -0.20 -0.01 0.00 0.09 0.10 0.01 -0.05 4 5 6 A A A Frequencies -- 211.6257 221.9556 236.7641 Red. masses -- 1.3369 2.1630 1.5361 Frc consts -- 0.0353 0.0628 0.0507 IR Inten -- 1.2858 2.0244 0.4009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.10 -0.01 0.01 0.11 -0.01 0.00 0.07 2 6 0.00 -0.03 0.01 -0.04 0.00 0.08 0.00 -0.02 0.00 3 6 0.02 0.02 -0.06 -0.02 -0.02 0.15 0.00 0.00 -0.07 4 6 -0.01 0.03 0.05 0.03 0.01 -0.04 -0.03 -0.01 0.08 5 6 0.00 -0.01 -0.01 0.00 0.01 -0.09 0.00 -0.06 0.00 6 6 0.02 0.02 -0.05 0.02 -0.01 -0.02 0.03 -0.01 -0.09 7 1 -0.02 0.00 -0.15 -0.03 0.00 -0.03 -0.01 -0.06 -0.25 8 1 0.12 0.10 -0.06 0.11 -0.04 -0.02 0.16 0.12 -0.10 9 1 -0.01 -0.06 -0.01 -0.02 0.02 -0.09 0.00 -0.16 0.00 10 6 0.00 -0.01 -0.01 0.00 0.00 -0.05 0.00 -0.01 0.00 11 6 0.02 -0.02 0.03 0.07 0.02 -0.02 0.07 0.02 -0.01 12 1 -0.21 -0.03 -0.16 -0.02 0.00 -0.12 0.28 0.01 0.13 13 1 0.30 0.12 -0.03 0.23 0.09 -0.05 -0.10 -0.10 0.03 14 1 -0.01 -0.17 0.32 0.05 -0.01 0.16 0.08 0.19 -0.19 15 6 0.01 -0.03 -0.04 0.07 -0.01 0.00 -0.07 0.03 0.01 16 1 -0.16 0.06 0.01 0.38 -0.15 -0.09 0.08 -0.09 -0.04 17 1 0.16 -0.03 0.07 -0.14 0.03 -0.19 -0.28 0.02 -0.11 18 1 0.01 -0.12 -0.22 0.06 0.07 0.33 -0.08 0.18 0.19 19 6 -0.03 0.01 0.00 -0.13 0.00 -0.03 0.01 -0.02 0.00 20 1 0.19 -0.11 -0.06 -0.24 0.03 -0.04 -0.20 0.09 0.05 21 1 -0.03 0.28 0.02 -0.14 -0.09 0.07 0.01 -0.26 -0.01 22 1 -0.26 -0.12 0.03 -0.10 0.04 -0.07 0.21 0.10 -0.04 23 1 -0.09 0.12 0.06 0.16 -0.01 -0.05 -0.15 0.11 0.10 24 1 0.01 0.00 0.15 -0.02 0.01 -0.11 0.00 -0.06 0.23 25 1 0.11 0.11 -0.07 -0.16 -0.12 0.17 0.11 0.10 -0.08 26 1 0.00 -0.01 -0.17 0.04 0.01 0.29 -0.04 -0.02 -0.19 27 1 -0.02 -0.11 0.01 -0.17 0.03 0.08 0.00 -0.11 0.00 28 8 0.00 -0.02 -0.01 0.02 0.00 -0.11 0.00 0.05 0.00 29 1 0.04 -0.09 -0.14 -0.05 0.05 -0.08 -0.03 0.05 -0.05 30 1 -0.14 0.14 0.12 -0.10 0.06 0.13 -0.12 0.10 0.09 31 1 0.01 -0.02 0.24 0.03 0.00 0.19 0.05 -0.03 0.20 7 8 9 A A A Frequencies -- 255.1588 259.2174 265.7855 Red. masses -- 1.1663 1.2370 1.1526 Frc consts -- 0.0447 0.0490 0.0480 IR Inten -- 1.1234 2.3165 90.6308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.02 -0.01 -0.03 0.02 0.01 -0.04 2 6 -0.02 -0.01 -0.02 -0.03 0.00 -0.02 0.02 0.02 0.00 3 6 -0.02 0.00 -0.03 -0.01 0.01 -0.04 0.00 0.01 0.00 4 6 -0.02 0.00 0.03 -0.02 0.02 0.02 -0.01 -0.01 0.02 5 6 0.00 -0.01 0.02 0.01 0.01 0.03 -0.01 -0.01 0.01 6 6 -0.01 -0.02 0.02 -0.03 0.00 0.03 0.00 -0.01 0.03 7 1 -0.01 -0.01 0.06 -0.03 0.02 0.08 0.03 0.00 0.07 8 1 -0.05 -0.04 0.03 -0.08 -0.03 0.04 -0.04 -0.04 0.03 9 1 0.00 -0.01 0.02 0.00 0.01 0.03 -0.02 0.00 0.01 10 6 0.02 0.00 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 11 6 0.02 0.02 -0.02 0.04 0.01 -0.01 0.01 0.01 -0.01 12 1 -0.26 -0.01 -0.32 0.01 0.00 -0.05 -0.04 0.00 -0.08 13 1 0.34 0.28 -0.10 0.09 0.05 -0.02 0.07 0.07 -0.03 14 1 0.00 -0.16 0.31 0.03 0.00 0.04 0.00 -0.01 0.06 15 6 0.03 -0.01 0.00 0.03 -0.02 -0.03 -0.03 -0.01 -0.02 16 1 0.05 -0.02 -0.01 0.37 -0.29 -0.13 0.08 -0.10 -0.05 17 1 0.04 0.00 -0.02 -0.27 0.04 -0.32 -0.13 0.01 -0.12 18 1 0.03 -0.02 0.01 0.01 0.15 0.35 -0.03 0.07 0.10 19 6 0.04 0.02 0.00 0.06 -0.02 0.00 -0.03 -0.01 0.00 20 1 -0.26 0.21 0.11 0.34 -0.18 -0.08 -0.05 0.00 0.00 21 1 0.05 -0.34 -0.03 0.06 0.29 -0.02 -0.03 -0.02 0.02 22 1 0.35 0.22 -0.08 -0.18 -0.20 0.09 -0.03 0.00 -0.01 23 1 -0.07 0.03 0.03 -0.06 0.04 0.03 -0.02 0.00 0.02 24 1 -0.02 -0.02 0.08 -0.01 0.01 0.06 -0.01 -0.01 0.02 25 1 0.02 0.02 -0.03 0.03 0.04 -0.04 0.01 0.00 0.00 26 1 -0.02 -0.01 -0.06 -0.02 0.00 -0.08 -0.02 0.02 0.02 27 1 0.00 -0.01 -0.02 -0.01 0.00 -0.02 0.07 0.03 0.00 28 8 -0.04 0.00 0.02 -0.05 0.00 0.02 0.01 0.02 0.06 29 1 -0.06 0.06 0.14 -0.08 0.08 0.19 0.29 -0.44 -0.76 30 1 0.03 -0.04 -0.03 0.02 -0.02 -0.03 0.07 -0.04 -0.04 31 1 -0.02 -0.01 -0.06 -0.03 0.00 -0.05 0.01 0.03 -0.09 10 11 12 A A A Frequencies -- 277.8137 318.6679 326.2497 Red. masses -- 2.5010 2.7744 1.9707 Frc consts -- 0.1137 0.1660 0.1236 IR Inten -- 9.8299 5.5798 0.8660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.03 -0.02 0.12 -0.03 -0.01 -0.02 -0.02 2 6 -0.12 0.02 0.05 0.00 0.10 -0.01 -0.05 -0.01 -0.03 3 6 -0.09 0.03 0.05 0.03 0.12 0.02 -0.01 0.01 -0.02 4 6 -0.03 0.00 -0.08 0.01 0.04 -0.02 -0.02 0.05 0.08 5 6 0.02 0.00 -0.03 0.00 0.02 0.00 0.01 0.00 -0.01 6 6 -0.03 0.00 -0.07 -0.01 0.03 0.04 -0.02 -0.05 0.07 7 1 -0.08 -0.01 -0.16 0.03 0.05 0.13 0.01 0.01 0.24 8 1 0.04 0.08 -0.08 -0.07 -0.05 0.05 -0.11 -0.20 0.09 9 1 0.10 0.00 -0.03 -0.01 0.05 0.00 -0.05 0.00 -0.01 10 6 0.07 0.00 0.02 0.00 -0.03 -0.01 0.04 0.00 -0.06 11 6 0.09 -0.02 0.05 0.13 -0.02 0.08 0.13 0.02 -0.03 12 1 0.16 0.00 0.15 0.19 -0.03 0.11 0.36 0.01 0.12 13 1 0.03 -0.12 0.07 0.25 -0.11 0.06 -0.03 -0.13 0.00 14 1 0.09 0.05 -0.01 0.12 0.10 0.20 0.14 0.23 -0.20 15 6 0.07 0.01 0.05 -0.13 -0.02 -0.09 0.13 -0.02 -0.03 16 1 -0.03 0.13 0.08 -0.26 -0.09 -0.06 0.00 0.14 0.02 17 1 0.17 -0.02 0.17 -0.16 -0.02 -0.10 0.36 -0.02 0.11 18 1 0.07 -0.05 -0.07 -0.11 0.09 -0.21 0.13 -0.21 -0.19 19 6 0.21 -0.01 0.00 -0.01 -0.15 -0.01 -0.11 0.00 -0.03 20 1 0.26 0.00 0.04 -0.17 -0.13 -0.09 -0.17 0.00 -0.08 21 1 0.23 -0.02 -0.14 -0.01 -0.36 0.00 -0.13 0.01 0.11 22 1 0.29 0.00 0.04 0.12 -0.13 0.07 -0.18 0.00 -0.09 23 1 0.06 -0.09 -0.09 0.05 -0.01 -0.02 -0.12 0.21 0.09 24 1 -0.10 0.01 -0.18 -0.02 0.05 -0.08 0.01 -0.02 0.26 25 1 -0.17 0.02 0.05 0.00 0.13 0.03 0.06 0.01 -0.03 26 1 -0.03 0.02 0.09 -0.01 0.14 0.02 -0.01 -0.01 -0.05 27 1 -0.17 0.02 0.04 0.00 0.17 -0.01 -0.03 -0.01 -0.03 28 8 -0.12 0.00 -0.02 -0.01 -0.17 -0.02 -0.08 0.01 0.04 29 1 0.01 -0.23 -0.44 0.10 -0.13 0.28 -0.05 -0.03 -0.03 30 1 -0.16 -0.01 0.03 0.02 0.14 -0.03 0.06 -0.03 -0.02 31 1 -0.02 0.02 0.05 0.01 0.14 -0.02 -0.01 0.00 -0.05 13 14 15 A A A Frequencies -- 356.9051 387.3916 441.6188 Red. masses -- 2.6927 2.0340 2.6119 Frc consts -- 0.2021 0.1798 0.3001 IR Inten -- 4.1846 0.0260 0.0394 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 0.00 -0.02 0.00 0.00 0.00 0.03 0.00 2 6 0.00 0.12 0.00 -0.01 0.00 0.03 0.01 0.03 0.00 3 6 -0.01 0.12 0.00 -0.02 0.00 0.00 0.00 0.02 0.00 4 6 -0.03 -0.09 0.02 0.00 -0.05 -0.03 0.00 -0.12 0.04 5 6 0.00 -0.12 0.00 0.00 0.00 0.09 -0.01 -0.08 0.00 6 6 0.03 -0.09 -0.02 0.00 0.05 -0.03 -0.01 -0.11 -0.04 7 1 0.13 -0.13 0.03 -0.01 -0.01 -0.20 0.08 -0.14 -0.02 8 1 0.01 -0.13 -0.02 0.04 0.24 -0.04 0.00 -0.13 -0.04 9 1 0.00 -0.16 0.00 0.06 0.00 0.09 -0.01 -0.16 0.00 10 6 0.00 -0.04 0.00 0.01 0.00 0.11 -0.01 0.16 0.00 11 6 -0.03 0.00 -0.10 0.03 0.12 -0.08 -0.11 0.11 0.11 12 1 0.00 -0.03 -0.14 0.18 0.00 -0.22 -0.24 0.21 0.23 13 1 -0.15 0.08 -0.08 -0.10 0.31 -0.06 -0.12 0.00 0.11 14 1 -0.02 -0.02 -0.22 0.04 0.23 -0.23 -0.11 -0.03 0.12 15 6 0.04 -0.01 0.09 0.03 -0.11 -0.10 0.12 0.12 -0.09 16 1 0.15 0.06 0.07 -0.11 -0.30 -0.08 0.15 0.04 -0.11 17 1 0.01 -0.04 0.13 0.20 0.02 -0.24 0.25 0.22 -0.20 18 1 0.03 -0.04 0.21 0.04 -0.21 -0.26 0.11 -0.03 -0.09 19 6 0.00 0.14 0.01 -0.02 -0.01 0.13 0.00 -0.09 -0.01 20 1 0.08 0.19 0.16 -0.06 -0.01 0.10 -0.06 -0.20 -0.26 21 1 -0.01 0.29 0.01 -0.03 -0.02 0.19 0.00 -0.24 -0.02 22 1 -0.09 0.19 -0.15 -0.06 -0.01 0.12 0.07 -0.21 0.23 23 1 -0.01 -0.13 0.02 0.03 -0.24 -0.04 -0.01 -0.14 0.04 24 1 -0.13 -0.13 -0.02 -0.01 0.01 -0.20 -0.07 -0.14 0.02 25 1 0.03 0.21 0.00 -0.04 0.05 0.00 0.05 0.06 0.00 26 1 -0.14 0.15 -0.10 -0.03 0.00 -0.02 -0.09 0.04 -0.07 27 1 0.00 0.16 0.00 -0.03 0.00 0.03 0.01 0.04 0.00 28 8 -0.01 -0.15 -0.01 0.01 0.00 -0.02 0.00 0.00 0.00 29 1 0.13 -0.17 0.18 -0.01 0.01 -0.02 0.03 -0.02 0.00 30 1 -0.03 0.22 0.01 -0.04 -0.04 0.00 -0.06 0.09 0.01 31 1 0.15 0.15 0.10 -0.03 0.00 -0.02 0.08 0.04 0.08 16 17 18 A A A Frequencies -- 445.8443 468.4280 485.9096 Red. masses -- 2.2591 2.0194 3.3760 Frc consts -- 0.2646 0.2611 0.4696 IR Inten -- 0.2781 4.0296 1.5880 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.13 0.00 -0.02 -0.05 -0.02 -0.20 0.06 -0.04 2 6 -0.08 0.00 0.13 0.02 0.00 0.11 0.00 0.02 -0.01 3 6 0.04 0.14 0.00 -0.01 0.06 -0.01 0.20 0.04 0.03 4 6 0.05 0.06 -0.01 -0.04 -0.08 0.03 0.21 -0.07 0.04 5 6 0.11 0.00 -0.02 -0.08 0.00 0.09 0.00 -0.03 0.00 6 6 0.04 -0.07 -0.01 -0.05 0.08 0.03 -0.20 -0.07 -0.04 7 1 -0.05 -0.03 0.00 -0.06 0.00 -0.15 -0.14 -0.02 0.14 8 1 0.05 -0.08 -0.01 -0.03 0.27 0.02 -0.33 -0.19 -0.02 9 1 0.14 -0.01 -0.02 -0.18 0.00 0.10 0.00 -0.10 0.00 10 6 0.08 0.00 0.02 -0.05 0.00 -0.07 0.00 -0.03 0.00 11 6 -0.05 -0.04 -0.03 0.05 -0.01 0.02 0.01 -0.04 -0.02 12 1 -0.16 0.00 -0.03 0.10 0.00 0.08 0.03 -0.06 -0.06 13 1 -0.13 0.01 -0.01 0.16 -0.12 0.00 0.04 -0.01 -0.03 14 1 -0.04 -0.20 -0.10 0.04 0.09 0.13 0.01 -0.02 0.00 15 6 -0.04 0.05 -0.03 0.04 0.00 0.03 -0.02 -0.05 0.02 16 1 -0.13 -0.01 -0.02 0.15 0.12 0.01 -0.05 -0.02 0.03 17 1 -0.14 0.02 -0.04 0.08 -0.02 0.09 -0.03 -0.07 0.05 18 1 -0.03 0.20 -0.10 0.03 -0.10 0.13 -0.01 -0.03 0.00 19 6 -0.04 -0.01 0.05 -0.01 0.00 -0.11 0.00 0.00 0.00 20 1 -0.11 0.00 0.00 0.00 0.01 -0.10 -0.01 0.03 0.06 21 1 -0.06 -0.02 0.19 -0.01 0.01 -0.14 0.00 -0.02 0.00 22 1 -0.10 -0.01 0.01 0.00 0.01 -0.11 0.02 0.04 -0.05 23 1 0.07 0.06 -0.01 -0.02 -0.28 0.02 0.33 -0.17 0.02 24 1 -0.05 0.01 -0.01 -0.05 0.00 -0.16 0.16 -0.02 -0.12 25 1 0.09 0.43 -0.02 0.07 0.35 -0.03 0.35 0.09 0.02 26 1 0.08 -0.01 -0.28 -0.11 -0.01 -0.30 0.16 0.01 -0.10 27 1 -0.19 0.01 0.13 -0.02 0.00 0.11 0.01 0.04 -0.01 28 8 -0.05 0.00 -0.03 0.10 0.00 -0.04 0.00 0.13 0.01 29 1 -0.10 0.03 -0.04 0.02 0.05 -0.01 -0.09 0.14 -0.12 30 1 0.07 -0.41 -0.02 0.05 -0.33 -0.04 -0.35 0.16 -0.02 31 1 0.08 0.02 -0.27 -0.12 0.01 -0.28 -0.15 0.01 0.13 19 20 21 A A A Frequencies -- 512.8877 579.8928 757.5998 Red. masses -- 2.4222 2.9880 2.8676 Frc consts -- 0.3754 0.5920 0.9697 IR Inten -- 2.9084 6.7082 1.2782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.01 0.11 -0.02 0.02 -0.03 -0.09 -0.02 2 6 -0.04 0.00 -0.09 -0.08 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 -0.05 0.00 0.11 0.01 0.02 -0.03 0.09 -0.01 4 6 0.04 -0.09 0.03 0.13 0.00 0.02 -0.02 0.10 -0.02 5 6 0.05 0.00 0.15 -0.01 0.00 0.00 0.14 0.00 0.17 6 6 0.04 0.09 0.03 0.13 0.00 0.02 -0.02 -0.10 -0.03 7 1 0.01 0.00 -0.22 0.10 -0.06 -0.16 -0.10 -0.08 -0.08 8 1 0.07 0.38 0.01 0.26 0.13 0.00 -0.15 0.06 -0.02 9 1 -0.03 0.00 0.16 -0.09 0.00 0.00 0.23 0.00 0.16 10 6 0.12 0.00 -0.05 -0.16 0.00 -0.02 0.07 0.00 0.02 11 6 0.02 -0.11 -0.04 -0.05 0.10 0.05 -0.04 0.10 0.06 12 1 -0.12 -0.03 0.02 0.08 0.05 0.04 -0.07 0.12 0.08 13 1 0.01 -0.14 -0.03 0.06 0.07 0.03 -0.07 0.11 0.07 14 1 0.03 -0.27 -0.03 -0.06 0.27 0.15 -0.03 0.07 0.04 15 6 0.02 0.11 -0.03 -0.05 -0.10 0.05 -0.04 -0.10 0.05 16 1 0.00 0.14 -0.02 0.07 -0.06 0.03 -0.07 -0.12 0.06 17 1 -0.12 0.03 0.02 0.07 -0.05 0.03 -0.07 -0.13 0.07 18 1 0.03 0.27 -0.02 -0.06 -0.28 0.14 -0.04 -0.07 0.03 19 6 -0.06 0.00 -0.02 -0.02 0.00 -0.09 -0.03 0.01 -0.20 20 1 -0.19 0.01 -0.11 0.10 0.00 -0.01 -0.13 0.01 -0.28 21 1 -0.09 -0.01 0.23 0.01 0.01 -0.32 -0.05 0.00 -0.03 22 1 -0.19 0.00 -0.12 0.10 0.01 -0.01 -0.13 0.00 -0.28 23 1 0.07 -0.38 0.01 0.25 -0.12 0.00 -0.13 -0.08 -0.02 24 1 0.01 0.00 -0.22 0.11 0.06 -0.16 -0.11 0.09 -0.09 25 1 0.05 -0.17 0.00 0.24 0.02 0.00 -0.21 -0.14 0.01 26 1 -0.01 -0.01 0.08 0.14 -0.05 -0.08 0.11 0.13 0.27 27 1 -0.03 0.00 -0.09 -0.14 -0.01 -0.05 0.08 0.00 -0.04 28 8 -0.12 0.01 0.02 -0.19 0.01 0.01 0.05 0.00 0.01 29 1 -0.05 -0.04 0.00 -0.11 -0.05 0.00 0.04 0.01 0.01 30 1 0.05 0.16 0.01 0.25 -0.04 0.00 -0.22 0.15 0.01 31 1 -0.01 0.01 0.07 0.15 0.05 -0.09 0.12 -0.14 0.27 22 23 24 A A A Frequencies -- 796.5075 798.2169 868.5819 Red. masses -- 1.4745 2.6403 2.1784 Frc consts -- 0.5512 0.9912 0.9683 IR Inten -- 0.4503 0.9618 0.4933 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.06 0.02 -0.12 0.03 0.02 0.09 -0.07 2 6 0.00 -0.06 -0.01 0.02 0.01 -0.10 -0.03 0.00 0.14 3 6 -0.05 -0.02 0.06 0.04 0.13 0.01 0.01 -0.09 -0.06 4 6 -0.05 0.05 0.07 -0.02 0.13 -0.01 0.04 0.04 -0.07 5 6 -0.01 0.06 0.01 -0.10 -0.01 0.07 0.03 0.00 0.15 6 6 0.05 0.02 -0.07 -0.05 -0.15 0.01 0.04 -0.04 -0.06 7 1 0.09 0.15 0.28 -0.13 -0.26 -0.34 0.27 -0.09 0.11 8 1 -0.16 -0.28 -0.03 0.12 0.18 -0.02 -0.23 -0.07 -0.03 9 1 -0.02 -0.09 0.01 -0.19 0.01 0.07 0.10 0.01 0.14 10 6 -0.01 0.00 0.00 -0.10 0.00 -0.01 -0.09 0.00 0.03 11 6 0.01 -0.01 -0.01 0.03 -0.10 -0.06 0.00 -0.07 -0.03 12 1 0.03 -0.02 -0.01 0.13 -0.14 -0.07 0.15 -0.15 -0.09 13 1 0.03 -0.02 -0.01 0.14 -0.14 -0.08 0.12 -0.07 -0.05 14 1 0.00 0.02 0.01 0.01 0.05 0.03 -0.02 0.10 0.07 15 6 0.00 0.01 0.00 0.03 0.10 -0.05 -0.01 0.07 -0.02 16 1 0.01 0.01 -0.01 0.14 0.15 -0.07 0.12 0.08 -0.05 17 1 0.00 0.01 -0.01 0.13 0.14 -0.06 0.14 0.15 -0.07 18 1 0.00 0.01 0.00 0.02 -0.05 0.03 -0.02 -0.11 0.07 19 6 0.00 0.00 0.01 0.00 0.00 0.10 -0.02 0.00 -0.01 20 1 0.01 0.00 0.03 0.07 -0.01 0.16 0.02 0.00 0.02 21 1 0.00 -0.01 0.00 0.02 0.00 -0.03 -0.01 0.00 -0.11 22 1 0.01 0.00 0.01 0.07 0.00 0.16 0.02 0.00 0.02 23 1 0.19 -0.31 0.03 0.06 -0.07 -0.03 -0.24 0.10 -0.04 24 1 -0.10 0.20 -0.34 -0.09 0.19 -0.23 0.28 0.08 0.13 25 1 0.21 0.23 0.03 0.01 -0.14 0.02 -0.26 -0.01 -0.03 26 1 -0.09 -0.13 -0.27 0.14 0.18 0.24 0.22 -0.17 0.02 27 1 0.02 0.05 -0.01 0.09 -0.02 -0.10 -0.09 0.02 0.14 28 8 0.00 0.00 0.00 0.03 0.00 0.02 -0.02 -0.01 -0.02 29 1 -0.03 0.01 -0.02 0.08 -0.01 0.05 -0.10 0.03 -0.06 30 1 -0.19 0.25 -0.02 0.08 0.04 0.03 -0.26 0.05 -0.04 31 1 0.12 -0.16 0.30 0.10 -0.12 0.13 0.24 0.17 0.04 25 26 27 A A A Frequencies -- 912.9757 919.1184 930.1360 Red. masses -- 1.4352 2.1885 1.8111 Frc consts -- 0.7048 1.0893 0.9232 IR Inten -- 5.0613 2.5398 0.4330 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.04 -0.03 -0.09 0.01 0.01 0.02 0.01 2 6 0.00 0.05 0.00 0.03 0.00 -0.05 0.00 0.00 0.00 3 6 -0.06 -0.05 0.05 -0.03 0.09 0.01 0.00 -0.01 -0.01 4 6 0.06 -0.05 -0.04 0.02 -0.10 0.02 0.00 0.01 0.01 5 6 0.00 0.07 0.00 0.17 0.00 -0.02 -0.02 0.01 0.00 6 6 -0.06 -0.05 0.04 0.02 0.10 0.01 -0.01 -0.02 -0.01 7 1 -0.18 -0.10 -0.23 -0.11 0.24 0.17 0.01 -0.02 0.00 8 1 -0.04 0.27 0.02 -0.04 -0.04 0.02 0.04 -0.05 -0.01 9 1 0.00 0.32 0.00 0.27 -0.01 -0.03 -0.01 -0.04 0.00 10 6 0.00 0.02 0.00 -0.11 0.01 0.07 0.01 0.15 0.03 11 6 0.00 -0.02 -0.01 0.01 -0.08 -0.01 0.11 -0.07 -0.06 12 1 0.02 -0.01 0.00 0.14 -0.20 -0.16 -0.18 0.08 0.05 13 1 0.04 -0.04 -0.02 0.02 0.05 -0.02 -0.07 -0.14 -0.03 14 1 0.00 0.00 0.02 0.00 0.06 -0.03 0.13 -0.42 -0.19 15 6 0.00 -0.02 0.01 0.00 0.08 0.00 -0.09 -0.06 0.08 16 1 -0.03 -0.04 0.02 0.03 -0.06 -0.02 -0.02 -0.26 0.05 17 1 -0.02 -0.02 0.00 0.15 0.21 -0.14 0.18 0.14 -0.11 18 1 0.00 0.00 -0.02 -0.01 -0.11 -0.01 -0.10 -0.35 0.07 19 6 0.00 0.01 0.00 -0.07 0.01 -0.03 -0.01 0.09 -0.02 20 1 0.00 -0.01 -0.03 0.14 -0.03 0.08 -0.06 -0.09 -0.40 21 1 0.00 -0.01 0.00 -0.02 0.00 -0.43 0.00 -0.15 -0.05 22 1 0.01 -0.01 0.03 0.15 0.01 0.13 0.07 -0.11 0.35 23 1 0.05 0.26 -0.02 -0.04 0.01 0.03 0.01 -0.05 0.01 24 1 0.16 -0.11 0.23 -0.12 -0.23 0.15 0.00 0.05 -0.05 25 1 -0.01 0.29 0.03 -0.09 -0.02 0.02 0.02 -0.04 -0.01 26 1 -0.20 -0.11 -0.27 -0.14 0.20 0.12 0.00 -0.01 0.00 27 1 0.01 0.31 0.00 0.04 -0.02 -0.05 -0.01 -0.04 0.00 28 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.08 -0.04 0.03 0.03 -0.01 0.02 0.01 0.00 0.00 30 1 0.00 0.29 -0.02 -0.10 -0.01 0.02 0.05 -0.05 0.01 31 1 0.19 -0.12 0.27 -0.15 -0.19 0.10 0.02 0.05 -0.06 28 29 30 A A A Frequencies -- 932.2702 957.0445 965.5869 Red. masses -- 1.8198 1.2805 1.7647 Frc consts -- 0.9319 0.6910 0.9694 IR Inten -- 0.6692 1.0215 4.4804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.02 0.01 -0.03 0.07 -0.03 0.08 2 6 -0.01 0.00 -0.01 0.00 -0.03 0.00 0.00 0.08 0.01 3 6 0.01 -0.05 0.02 0.02 0.01 0.03 -0.05 -0.02 -0.08 4 6 -0.02 0.05 0.00 -0.02 0.01 -0.03 0.06 -0.04 0.07 5 6 -0.07 0.00 -0.02 0.00 -0.04 0.00 -0.01 0.10 0.00 6 6 -0.02 -0.04 0.01 0.03 0.01 0.03 -0.07 -0.03 -0.08 7 1 0.01 -0.11 -0.11 0.10 -0.06 -0.03 -0.22 0.12 0.08 8 1 0.10 0.02 -0.01 0.00 0.08 0.03 -0.05 -0.20 -0.07 9 1 -0.01 0.01 -0.02 0.00 0.06 0.00 -0.01 -0.10 0.00 10 6 0.03 -0.04 0.13 0.00 -0.01 0.00 0.00 0.02 0.00 11 6 0.03 -0.05 0.07 0.02 0.04 -0.06 -0.02 0.00 -0.04 12 1 0.06 -0.20 -0.24 -0.17 0.26 0.26 0.03 0.05 0.11 13 1 -0.20 0.36 0.11 0.07 -0.31 -0.06 0.15 -0.22 -0.07 14 1 0.06 -0.09 -0.21 0.01 -0.14 0.10 -0.04 0.07 0.14 15 6 0.07 0.07 0.04 -0.01 0.04 0.06 0.02 0.00 0.05 16 1 -0.21 -0.26 0.07 -0.07 -0.32 0.03 -0.16 -0.24 0.07 17 1 -0.02 0.16 -0.18 0.18 0.28 -0.25 -0.02 0.08 -0.12 18 1 0.10 0.27 -0.24 -0.01 -0.13 -0.11 0.04 0.10 -0.15 19 6 -0.06 -0.01 -0.13 0.00 -0.07 0.00 0.00 -0.04 0.00 20 1 0.08 0.00 0.01 0.05 0.09 0.34 0.02 0.05 0.19 21 1 -0.03 0.04 -0.33 0.00 0.15 -0.01 0.00 0.09 0.00 22 1 0.05 0.04 -0.13 -0.04 0.11 -0.32 -0.03 0.07 -0.20 23 1 0.10 0.01 -0.01 0.01 0.08 -0.03 0.01 -0.18 0.07 24 1 0.02 0.11 -0.09 -0.12 -0.06 0.02 0.24 0.12 -0.05 25 1 0.14 0.04 0.00 0.04 0.07 0.03 -0.09 -0.19 -0.07 26 1 0.00 -0.10 -0.11 0.08 -0.05 -0.03 -0.22 0.15 0.10 27 1 -0.01 0.02 -0.01 0.01 0.03 0.00 -0.03 -0.11 0.01 28 8 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 29 1 0.01 0.00 0.00 -0.06 0.03 -0.03 0.16 -0.07 0.09 30 1 0.13 0.00 -0.01 -0.03 0.08 -0.03 0.06 -0.22 0.07 31 1 0.00 0.08 -0.09 -0.09 -0.06 0.04 0.25 0.16 -0.09 31 32 33 A A A Frequencies -- 991.8246 1026.2025 1036.7231 Red. masses -- 2.7376 1.5399 1.5363 Frc consts -- 1.5867 0.9555 0.9729 IR Inten -- 11.9727 2.4445 4.8507 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.09 -0.01 0.04 0.01 0.06 -0.02 0.03 -0.02 2 6 0.13 0.00 0.07 0.02 0.01 -0.03 -0.02 -0.04 0.00 3 6 0.15 0.08 0.00 0.05 -0.03 0.05 0.06 0.02 0.03 4 6 -0.07 -0.07 -0.06 -0.08 0.00 -0.03 -0.08 -0.05 -0.01 5 6 -0.15 -0.01 0.00 0.02 -0.01 -0.01 0.02 0.06 -0.01 6 6 -0.05 0.08 -0.04 -0.07 0.01 -0.03 0.03 -0.04 0.00 7 1 -0.01 0.14 0.15 -0.15 0.07 0.02 0.08 -0.08 -0.04 8 1 -0.33 -0.02 -0.01 0.00 -0.06 -0.03 0.05 0.02 0.00 9 1 -0.25 0.01 0.01 0.30 -0.01 -0.03 0.03 0.17 -0.01 10 6 0.03 0.00 0.01 -0.01 -0.01 0.06 0.00 0.06 0.00 11 6 0.04 0.01 0.03 -0.04 -0.04 0.00 -0.06 -0.04 -0.06 12 1 -0.08 0.03 -0.02 0.17 -0.15 -0.08 0.20 -0.09 0.03 13 1 -0.12 0.11 0.06 0.10 0.01 -0.03 0.27 -0.22 -0.13 14 1 0.06 -0.17 -0.13 -0.06 0.21 0.08 -0.10 0.32 0.22 15 6 0.03 -0.01 0.02 -0.05 0.05 0.00 0.06 -0.04 0.05 16 1 -0.09 -0.08 0.04 0.14 0.02 -0.05 -0.26 -0.21 0.11 17 1 -0.06 -0.02 -0.02 0.19 0.17 -0.07 -0.20 -0.08 -0.03 18 1 0.05 0.14 -0.09 -0.07 -0.25 0.10 0.10 0.32 -0.20 19 6 0.01 0.00 -0.01 0.09 0.00 -0.05 0.00 0.05 0.00 20 1 -0.01 0.00 -0.03 -0.21 0.04 -0.20 -0.02 -0.04 -0.19 21 1 0.01 0.00 0.02 0.01 -0.01 0.43 0.00 -0.06 -0.02 22 1 -0.01 0.00 -0.02 -0.22 -0.03 -0.24 0.03 -0.05 0.20 23 1 -0.33 0.05 -0.03 -0.01 0.06 -0.03 -0.10 -0.02 0.00 24 1 -0.05 -0.15 0.15 -0.13 -0.05 0.00 -0.22 -0.14 0.04 25 1 -0.12 -0.03 0.04 0.22 0.03 0.03 0.12 -0.04 0.03 26 1 0.27 0.12 0.23 0.05 -0.09 -0.09 0.10 0.00 0.04 27 1 0.02 0.01 0.06 -0.03 0.03 -0.02 -0.01 -0.09 0.00 28 8 -0.13 0.01 -0.04 -0.02 0.01 0.00 0.01 0.00 0.01 29 1 -0.04 -0.03 0.00 0.07 -0.03 0.04 -0.13 0.06 -0.06 30 1 -0.17 0.05 0.03 0.20 -0.04 0.04 -0.02 0.02 -0.03 31 1 0.22 -0.17 0.25 0.01 0.05 -0.07 0.02 0.06 -0.03 34 35 36 A A A Frequencies -- 1041.9774 1069.6496 1079.6540 Red. masses -- 1.7410 1.4564 2.0899 Frc consts -- 1.1137 0.9818 1.4353 IR Inten -- 13.0352 30.6163 39.9218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.02 0.05 0.03 -0.03 -0.10 -0.01 0.02 2 6 0.09 -0.01 -0.01 -0.07 -0.08 -0.01 0.12 0.08 0.02 3 6 -0.07 0.05 -0.01 -0.03 0.08 0.00 0.06 -0.07 0.02 4 6 0.09 0.00 0.00 0.03 -0.05 0.02 -0.11 -0.02 0.00 5 6 -0.10 0.00 0.01 -0.03 0.06 -0.02 0.03 0.12 0.02 6 6 0.10 -0.01 0.01 0.00 -0.01 -0.01 0.08 -0.09 -0.01 7 1 0.32 -0.12 0.03 0.14 -0.08 -0.02 0.11 -0.13 -0.05 8 1 0.15 -0.11 0.01 -0.22 0.12 0.00 0.04 -0.02 -0.01 9 1 -0.10 0.00 0.01 -0.06 0.34 -0.01 0.10 0.45 0.02 10 6 0.01 0.01 0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 11 6 -0.03 -0.03 0.01 0.02 -0.01 0.03 0.03 0.01 0.01 12 1 0.14 -0.13 -0.07 -0.01 -0.04 -0.07 -0.08 0.06 0.02 13 1 0.07 0.03 -0.02 -0.08 0.12 0.05 -0.07 0.03 0.03 14 1 -0.04 0.14 0.06 0.03 -0.05 -0.08 0.04 -0.11 -0.06 15 6 0.00 0.01 0.04 -0.03 0.01 -0.01 -0.03 0.00 -0.04 16 1 -0.05 -0.14 0.03 0.07 0.04 -0.03 0.10 0.14 -0.05 17 1 0.04 0.10 -0.09 0.08 0.05 -0.01 0.02 -0.05 0.07 18 1 0.00 0.01 -0.05 -0.04 -0.10 0.05 -0.04 -0.07 0.09 19 6 0.06 0.01 -0.03 0.03 -0.02 -0.01 -0.03 -0.02 0.01 20 1 -0.15 0.02 -0.19 -0.04 0.03 0.02 0.06 0.01 0.13 21 1 0.01 -0.02 0.33 0.01 0.01 0.12 -0.01 0.04 -0.12 22 1 -0.14 -0.04 -0.11 -0.06 0.01 -0.12 0.04 0.03 -0.03 23 1 0.10 0.11 0.01 0.21 0.13 0.01 0.02 0.00 0.00 24 1 0.26 0.08 0.05 -0.10 -0.15 0.07 -0.10 0.00 -0.03 25 1 -0.18 0.11 0.00 0.11 -0.15 -0.01 0.37 -0.14 -0.01 26 1 -0.26 0.18 0.03 -0.22 0.23 0.11 -0.21 0.05 -0.05 27 1 0.11 0.00 -0.01 -0.05 -0.43 -0.01 0.09 -0.05 0.01 28 8 -0.05 0.01 -0.02 0.05 -0.02 0.03 -0.07 0.02 -0.04 29 1 -0.01 -0.01 0.00 -0.23 0.10 -0.11 0.19 -0.09 0.11 30 1 -0.17 -0.08 -0.01 -0.13 -0.03 -0.02 -0.35 -0.32 0.03 31 1 -0.35 -0.21 0.03 0.31 0.17 -0.01 -0.01 0.08 -0.08 37 38 39 A A A Frequencies -- 1083.7104 1126.9813 1140.1994 Red. masses -- 2.9703 1.5551 1.9094 Frc consts -- 2.0553 1.1637 1.4626 IR Inten -- 35.2494 4.3904 4.6494 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.13 0.02 -0.04 0.03 -0.06 0.00 0.02 0.06 2 6 0.24 -0.13 0.05 0.03 -0.04 0.06 -0.02 -0.06 -0.09 3 6 -0.10 0.01 0.03 0.03 0.01 -0.04 0.03 0.05 0.09 4 6 0.03 0.08 0.01 -0.02 -0.04 0.07 0.00 -0.06 -0.07 5 6 0.07 -0.06 0.02 0.03 0.11 -0.06 -0.06 0.09 0.10 6 6 -0.14 -0.04 0.00 0.01 -0.06 0.03 0.00 -0.02 -0.10 7 1 -0.03 -0.15 -0.12 -0.24 0.01 -0.11 0.10 0.00 0.08 8 1 -0.15 0.13 -0.01 0.34 -0.04 0.00 0.19 -0.35 -0.10 9 1 0.20 -0.07 0.00 -0.08 -0.03 -0.05 0.22 -0.01 0.08 10 6 0.00 0.01 0.00 0.00 0.02 -0.02 -0.01 0.03 0.05 11 6 -0.01 0.01 -0.03 0.01 -0.02 0.04 0.04 0.01 -0.03 12 1 -0.01 0.06 0.07 0.03 -0.09 -0.10 -0.09 0.10 0.07 13 1 0.06 -0.11 -0.04 -0.05 0.14 0.04 -0.02 -0.10 -0.01 14 1 -0.02 0.03 0.06 0.02 0.01 -0.07 0.05 -0.17 -0.02 15 6 0.01 -0.02 -0.02 -0.04 0.01 0.00 0.01 -0.03 -0.05 16 1 0.00 0.06 0.00 0.05 -0.01 -0.02 0.04 0.20 -0.04 17 1 -0.06 -0.08 0.06 0.07 0.05 -0.02 -0.08 -0.16 0.14 18 1 0.01 0.05 0.01 -0.05 -0.14 0.04 0.01 0.09 0.08 19 6 -0.04 0.01 0.01 0.02 -0.04 0.00 -0.03 -0.03 -0.01 20 1 0.07 -0.03 0.04 -0.02 0.04 0.11 0.04 0.02 0.13 21 1 -0.01 -0.02 -0.17 0.01 0.08 0.08 -0.01 0.07 -0.11 22 1 0.08 0.01 0.09 -0.03 0.03 -0.14 0.03 0.04 -0.09 23 1 0.26 0.09 -0.01 -0.27 -0.29 0.07 -0.23 0.11 -0.03 24 1 -0.15 0.03 -0.07 0.03 0.03 -0.04 0.21 -0.04 0.16 25 1 -0.06 0.17 0.03 -0.24 0.02 -0.01 -0.12 0.26 0.09 26 1 -0.23 0.06 -0.05 0.09 0.04 0.10 -0.10 0.06 -0.04 27 1 0.31 -0.32 0.04 0.21 0.18 0.06 -0.10 0.03 -0.09 28 8 -0.12 -0.01 -0.05 -0.01 -0.02 -0.01 0.02 0.00 0.03 29 1 -0.29 0.06 -0.13 -0.36 0.12 -0.18 -0.13 0.05 -0.07 30 1 0.26 -0.01 0.00 0.23 0.24 -0.07 0.34 0.01 0.02 31 1 -0.06 0.11 -0.11 0.02 0.02 0.02 -0.22 -0.03 -0.11 40 41 42 A A A Frequencies -- 1199.4607 1217.7296 1244.7446 Red. masses -- 1.4423 1.8641 2.1939 Frc consts -- 1.2226 1.6286 2.0027 IR Inten -- 17.5422 2.7357 7.0717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 0.03 -0.01 -0.03 0.00 -0.02 -0.01 2 6 -0.01 0.03 0.04 -0.02 0.02 0.07 -0.01 0.03 0.01 3 6 0.04 -0.01 -0.02 -0.04 0.01 -0.09 0.01 -0.01 0.02 4 6 -0.03 0.00 -0.02 0.03 -0.01 0.07 -0.04 0.02 -0.08 5 6 -0.04 -0.04 0.00 -0.04 0.01 -0.04 0.00 -0.08 0.03 6 6 0.03 0.02 0.04 -0.02 0.01 0.03 0.03 0.03 0.03 7 1 -0.25 0.16 0.02 0.21 -0.14 -0.05 -0.08 0.09 0.04 8 1 0.14 -0.01 0.03 0.07 0.02 0.02 -0.01 0.05 0.03 9 1 0.24 -0.09 -0.02 0.32 0.08 -0.07 -0.04 -0.32 0.03 10 6 -0.03 -0.08 0.09 -0.07 0.09 0.14 0.04 0.25 -0.04 11 6 0.01 0.04 -0.05 0.04 -0.01 -0.04 -0.02 -0.07 0.03 12 1 -0.07 0.15 0.14 -0.04 0.05 0.04 0.15 -0.20 -0.15 13 1 0.02 -0.19 -0.04 0.03 -0.15 -0.04 0.09 0.11 -0.01 14 1 0.00 -0.11 0.09 0.04 -0.12 0.00 -0.01 0.09 -0.09 15 6 0.03 0.02 -0.03 0.03 -0.05 -0.06 -0.01 -0.06 0.00 16 1 0.02 0.09 -0.02 0.00 0.24 -0.02 -0.06 0.00 0.02 17 1 -0.02 -0.02 0.02 -0.11 -0.20 0.15 -0.09 -0.15 0.10 18 1 0.03 0.07 0.00 0.02 0.18 0.10 -0.02 -0.03 0.09 19 6 0.00 0.04 -0.02 0.02 -0.04 -0.04 -0.02 -0.10 0.01 20 1 -0.03 -0.02 -0.17 -0.07 0.05 0.07 0.03 0.06 0.32 21 1 0.00 -0.08 0.01 0.00 0.09 0.08 -0.01 0.22 -0.04 22 1 -0.02 -0.05 0.09 -0.07 0.03 -0.21 0.06 0.11 -0.24 23 1 0.11 0.09 -0.03 0.24 -0.03 0.05 0.05 0.18 -0.08 24 1 0.25 0.16 -0.03 -0.29 -0.13 -0.04 0.12 0.07 0.00 25 1 0.22 -0.16 -0.03 0.00 -0.20 -0.08 0.33 -0.13 0.00 26 1 -0.32 0.22 0.05 0.30 -0.11 0.07 -0.24 0.11 -0.03 27 1 0.19 0.09 0.04 0.03 0.07 0.07 0.12 0.03 0.01 28 8 0.01 -0.03 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 29 1 -0.36 0.13 -0.18 0.15 -0.05 0.08 -0.21 0.07 -0.11 30 1 -0.01 0.09 -0.03 0.01 0.11 -0.02 -0.12 -0.04 0.01 31 1 0.21 0.06 0.06 -0.17 -0.18 0.09 0.10 0.02 0.03 43 44 45 A A A Frequencies -- 1255.2775 1259.8974 1284.4274 Red. masses -- 2.0883 1.5454 1.3325 Frc consts -- 1.9388 1.4453 1.2952 IR Inten -- 2.3229 19.5759 2.8526 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.01 0.00 -0.02 0.05 0.06 0.01 0.02 2 6 -0.04 0.03 0.05 -0.01 0.04 0.03 -0.03 0.02 0.02 3 6 0.01 0.01 -0.05 -0.05 0.00 -0.04 0.05 -0.01 -0.01 4 6 -0.01 -0.02 0.02 0.02 0.00 -0.02 -0.05 0.01 0.02 5 6 -0.06 0.01 0.00 0.01 0.00 0.09 0.07 -0.01 -0.05 6 6 -0.04 0.01 -0.04 0.00 0.01 -0.08 -0.05 -0.01 0.00 7 1 0.24 -0.11 0.00 0.04 0.05 0.09 0.35 -0.24 -0.06 8 1 -0.03 -0.08 -0.03 0.02 -0.20 -0.07 -0.28 0.16 0.01 9 1 0.00 0.15 -0.01 -0.07 0.18 0.09 0.18 0.06 -0.06 10 6 0.24 -0.03 0.04 -0.07 -0.02 -0.11 -0.06 0.00 -0.05 11 6 -0.08 0.00 -0.02 0.03 0.00 0.03 0.02 0.00 0.02 12 1 0.16 -0.03 0.08 -0.09 0.00 -0.06 -0.04 0.00 -0.04 13 1 0.18 -0.01 -0.07 -0.11 0.10 0.06 -0.06 0.03 0.03 14 1 -0.09 0.23 0.15 0.04 -0.02 -0.09 0.02 -0.05 -0.05 15 6 -0.08 0.02 -0.02 0.03 0.01 0.04 0.02 -0.01 0.02 16 1 0.20 0.01 -0.08 -0.08 -0.11 0.04 -0.05 -0.03 0.03 17 1 0.20 0.07 0.06 -0.05 0.05 -0.08 -0.04 0.01 -0.04 18 1 -0.09 -0.22 0.12 0.03 0.05 -0.10 0.02 0.06 -0.05 19 6 -0.09 0.01 0.00 0.02 0.01 0.02 0.02 0.00 0.01 20 1 0.19 -0.09 0.02 -0.03 0.01 0.00 -0.04 0.02 0.00 21 1 -0.03 -0.03 -0.30 0.01 -0.04 0.11 0.02 -0.01 0.05 22 1 0.17 0.06 0.11 -0.03 -0.03 0.05 -0.04 -0.02 -0.01 23 1 0.11 0.04 0.01 0.24 0.17 -0.03 -0.17 -0.15 0.02 24 1 -0.02 -0.01 -0.01 -0.27 -0.19 0.06 0.28 0.22 -0.08 25 1 0.14 -0.20 -0.05 0.25 -0.22 -0.06 0.07 -0.08 -0.01 26 1 0.00 0.06 0.06 0.11 -0.07 -0.01 -0.29 0.20 0.05 27 1 0.04 0.19 0.05 0.35 0.33 0.04 -0.24 0.12 0.02 28 8 0.01 -0.01 0.00 0.00 -0.03 -0.01 0.01 -0.01 0.02 29 1 -0.11 0.04 -0.05 -0.25 0.09 -0.13 -0.12 0.04 -0.06 30 1 0.18 0.10 0.01 0.23 0.02 0.03 0.08 0.03 0.02 31 1 -0.26 -0.21 0.06 -0.16 -0.07 -0.02 -0.36 -0.24 0.05 46 47 48 A A A Frequencies -- 1294.9900 1332.0885 1341.4134 Red. masses -- 1.3530 1.3634 1.3076 Frc consts -- 1.3369 1.4254 1.3863 IR Inten -- 12.3878 0.9745 1.0280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.04 0.00 0.01 0.01 -0.02 0.00 2 6 0.01 0.02 -0.09 0.01 -0.02 0.00 0.01 -0.01 -0.04 3 6 0.00 -0.02 0.00 0.05 0.00 -0.04 0.04 -0.02 -0.03 4 6 0.02 0.02 0.03 -0.08 -0.03 0.06 -0.02 0.00 0.03 5 6 0.00 -0.02 -0.05 -0.01 -0.08 0.01 -0.06 0.01 0.02 6 6 0.02 0.00 -0.01 0.07 -0.02 -0.04 -0.05 0.04 0.04 7 1 0.09 -0.02 0.03 -0.27 0.20 0.06 0.19 -0.12 -0.03 8 1 -0.32 0.16 0.02 -0.24 0.05 -0.02 0.28 -0.09 0.02 9 1 -0.15 0.14 -0.04 0.09 0.47 0.01 0.61 -0.10 -0.03 10 6 0.01 0.01 0.07 0.00 0.04 -0.02 0.02 0.00 -0.09 11 6 -0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 12 1 0.02 0.01 0.03 0.04 -0.04 -0.04 -0.03 -0.01 -0.04 13 1 0.03 -0.06 -0.02 0.03 -0.01 0.00 -0.01 0.07 0.02 14 1 -0.01 -0.01 0.04 0.00 -0.02 -0.02 0.00 0.06 -0.06 15 6 0.00 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.03 16 1 0.02 0.06 -0.02 -0.03 -0.03 0.01 0.01 -0.05 0.01 17 1 0.02 -0.03 0.04 -0.05 -0.04 0.02 0.00 0.04 -0.05 18 1 -0.01 0.03 0.05 0.00 -0.04 0.00 0.00 0.00 -0.07 19 6 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 20 1 -0.02 0.00 -0.03 0.03 0.00 0.05 0.09 0.00 0.10 21 1 0.01 0.00 -0.04 -0.01 -0.02 0.02 -0.02 0.00 0.08 22 1 -0.03 0.01 -0.06 0.01 0.01 -0.01 0.09 -0.01 0.11 23 1 -0.08 -0.12 0.03 0.43 0.13 0.02 0.23 0.06 0.02 24 1 -0.06 0.00 -0.03 0.19 0.17 -0.08 -0.11 -0.02 -0.04 25 1 -0.22 0.14 0.01 -0.35 0.14 0.00 -0.28 0.11 -0.01 26 1 0.12 -0.10 -0.05 0.08 0.03 0.07 -0.01 0.03 0.02 27 1 0.21 0.43 -0.09 -0.13 -0.01 0.00 -0.12 0.19 -0.04 28 8 0.01 -0.03 0.02 0.00 0.01 0.00 0.00 0.00 0.01 29 1 -0.37 0.13 -0.19 0.07 -0.02 0.03 -0.07 0.02 -0.04 30 1 -0.23 -0.33 0.09 0.26 0.13 -0.01 -0.25 -0.14 0.01 31 1 0.10 0.13 -0.08 -0.05 0.02 -0.04 0.25 0.10 0.02 49 50 51 A A A Frequencies -- 1348.7329 1356.1934 1374.5984 Red. masses -- 1.2944 1.2570 1.3579 Frc consts -- 1.3873 1.3622 1.5117 IR Inten -- 1.4697 1.1517 0.4804 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.00 0.10 0.07 -0.03 0.00 -0.02 -0.01 2 6 -0.02 0.02 -0.02 0.04 0.00 -0.01 0.00 -0.02 0.00 3 6 -0.08 0.07 0.04 -0.01 0.00 -0.02 -0.01 -0.01 0.01 4 6 -0.02 -0.06 0.01 0.00 0.00 0.00 0.06 0.06 0.01 5 6 -0.03 -0.01 -0.01 0.01 -0.01 0.03 0.00 -0.13 0.00 6 6 0.00 -0.02 0.02 -0.01 -0.04 0.01 -0.05 0.06 -0.01 7 1 -0.12 0.03 -0.02 -0.39 0.15 -0.02 0.05 0.02 0.00 8 1 0.03 0.03 0.01 0.25 -0.10 -0.02 0.33 -0.28 -0.03 9 1 0.33 0.13 -0.04 -0.18 0.08 0.05 0.01 0.68 0.00 10 6 0.01 -0.01 -0.04 0.00 0.00 0.02 0.00 0.03 0.00 11 6 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 12 1 0.03 -0.03 -0.04 -0.01 0.01 0.02 0.02 -0.02 -0.01 13 1 0.02 -0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 14 1 0.00 -0.06 -0.03 0.00 0.01 0.02 -0.01 0.01 0.00 15 6 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 16 1 0.01 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 17 1 -0.02 0.01 -0.02 -0.03 -0.02 0.02 -0.01 -0.01 0.00 18 1 0.00 -0.04 -0.04 0.00 -0.06 0.02 0.01 0.02 -0.01 19 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 20 1 0.03 0.00 0.03 0.00 0.01 0.00 -0.03 0.01 0.01 21 1 0.00 0.00 0.01 -0.01 0.01 0.03 0.00 0.06 -0.01 22 1 0.03 0.00 0.04 0.01 -0.01 0.01 0.02 0.01 -0.01 23 1 -0.10 -0.05 0.02 0.10 0.07 -0.01 -0.37 -0.29 0.03 24 1 0.45 0.19 0.02 -0.09 -0.04 0.00 -0.01 0.03 0.01 25 1 0.20 -0.03 0.02 0.02 -0.07 -0.03 0.12 0.02 0.00 26 1 0.45 -0.24 -0.01 0.00 0.01 0.00 -0.12 0.06 0.03 27 1 0.34 -0.21 -0.02 -0.52 0.11 -0.02 -0.01 0.02 0.00 28 8 0.00 -0.01 -0.01 0.01 -0.02 0.03 0.00 0.00 0.00 29 1 -0.04 0.02 -0.02 -0.18 0.06 -0.08 0.05 -0.01 0.02 30 1 -0.23 -0.13 0.01 -0.40 -0.17 0.00 -0.03 0.06 -0.01 31 1 -0.14 -0.08 0.00 -0.32 -0.18 0.00 0.16 0.08 -0.02 52 53 54 A A A Frequencies -- 1391.2513 1399.1401 1402.5225 Red. masses -- 1.4483 1.2724 1.3965 Frc consts -- 1.6517 1.4676 1.6185 IR Inten -- 5.9033 11.9916 8.4284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.01 -0.01 0.00 0.00 0.03 0.00 0.00 2 6 0.07 -0.06 0.01 0.01 -0.05 0.00 -0.04 0.08 0.00 3 6 -0.07 0.03 -0.01 -0.01 0.03 -0.01 0.05 -0.06 0.01 4 6 0.07 0.01 0.00 -0.03 -0.02 0.00 0.06 0.05 0.00 5 6 -0.08 0.01 -0.01 0.04 0.01 0.00 -0.06 0.00 0.00 6 6 0.08 -0.03 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 7 1 -0.18 0.10 0.00 0.17 -0.09 0.00 -0.17 0.07 -0.03 8 1 -0.32 0.17 0.02 0.12 -0.05 -0.01 -0.18 0.04 0.01 9 1 0.38 -0.05 -0.05 -0.16 -0.04 0.01 0.25 0.02 -0.02 10 6 0.01 0.00 -0.03 -0.01 -0.02 0.01 0.01 -0.01 -0.01 11 6 -0.01 0.02 0.02 -0.03 0.07 0.03 -0.01 0.02 0.02 12 1 0.04 -0.05 -0.08 0.22 -0.16 -0.23 0.04 -0.05 -0.09 13 1 0.09 -0.07 -0.01 0.18 -0.32 -0.02 0.08 -0.10 -0.01 14 1 0.01 -0.07 -0.10 0.01 -0.33 -0.16 0.01 -0.07 -0.10 15 6 0.00 0.00 0.01 0.03 0.07 -0.04 0.03 0.05 -0.02 16 1 0.04 0.00 0.00 -0.21 -0.30 0.00 -0.13 -0.23 0.00 17 1 -0.01 0.02 -0.03 -0.19 -0.17 0.24 -0.16 -0.13 0.17 18 1 0.00 -0.01 -0.07 -0.02 -0.31 0.19 -0.01 -0.25 0.09 19 6 0.00 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 -0.03 20 1 -0.01 -0.03 -0.04 0.00 0.00 -0.02 0.07 0.04 0.12 21 1 0.01 0.00 -0.08 0.00 -0.03 0.00 -0.02 -0.02 0.12 22 1 -0.01 0.03 -0.04 -0.03 -0.01 0.00 0.06 -0.05 0.12 23 1 -0.30 -0.07 0.02 0.10 0.07 -0.01 -0.19 -0.17 0.01 24 1 -0.11 -0.06 -0.03 0.10 0.04 0.00 -0.33 -0.17 0.04 25 1 0.32 -0.17 -0.03 0.05 -0.08 -0.01 -0.15 0.14 0.02 26 1 0.05 0.00 0.04 0.05 0.00 0.00 -0.19 0.04 -0.03 27 1 -0.42 0.32 0.01 -0.04 0.21 0.00 0.21 -0.34 0.01 28 8 0.00 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 29 1 0.02 -0.01 0.01 0.06 -0.02 0.03 -0.08 0.03 -0.04 30 1 0.19 -0.01 -0.01 -0.01 -0.03 0.00 -0.01 0.04 0.00 31 1 0.09 0.08 0.03 0.12 0.07 0.00 -0.22 -0.13 0.00 55 56 57 A A A Frequencies -- 1404.9436 1431.9947 1433.5005 Red. masses -- 1.2422 1.5599 1.2448 Frc consts -- 1.4447 1.8847 1.5071 IR Inten -- 12.7205 1.3863 8.8756 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.06 -0.07 -0.01 -0.02 -0.02 0.00 2 6 -0.02 0.04 0.00 0.10 0.15 -0.02 0.03 0.04 -0.01 3 6 0.03 -0.03 0.00 -0.05 -0.02 0.00 -0.02 0.00 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 5 6 -0.01 0.00 0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.01 0.01 7 1 -0.05 0.01 -0.02 0.18 -0.10 -0.07 0.06 -0.04 -0.04 8 1 0.07 -0.05 0.00 -0.02 -0.11 0.00 0.00 -0.05 0.01 9 1 0.05 0.00 0.01 -0.09 -0.01 0.00 0.10 0.00 -0.02 10 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 11 6 -0.03 0.05 0.04 -0.01 0.02 0.01 0.03 -0.05 -0.03 12 1 0.13 -0.13 -0.21 0.06 -0.05 -0.07 -0.17 0.12 0.18 13 1 0.18 -0.25 -0.01 0.06 -0.10 0.00 -0.18 0.24 0.02 14 1 0.02 -0.22 -0.20 0.00 -0.09 -0.05 -0.01 0.25 0.16 15 6 -0.02 -0.04 0.03 -0.01 -0.01 0.00 0.03 0.06 -0.03 16 1 0.14 0.16 0.00 0.04 0.04 0.00 -0.18 -0.26 0.00 17 1 0.09 0.10 -0.14 0.07 0.03 -0.02 -0.17 -0.14 0.19 18 1 0.01 0.17 -0.14 0.00 0.09 -0.01 -0.01 -0.26 0.14 19 6 0.02 0.00 0.10 -0.01 0.00 -0.03 0.02 0.00 0.08 20 1 -0.15 -0.15 -0.35 0.05 0.05 0.11 -0.15 -0.12 -0.30 21 1 0.07 0.01 -0.39 -0.02 -0.01 0.13 0.07 0.01 -0.34 22 1 -0.16 0.16 -0.34 0.05 -0.06 0.11 -0.15 0.13 -0.29 23 1 0.07 0.01 0.00 0.06 -0.05 0.00 0.02 0.01 0.01 24 1 -0.11 -0.05 0.01 0.04 -0.01 0.06 0.03 0.02 -0.01 25 1 -0.12 0.08 0.01 0.09 0.12 -0.01 0.02 0.04 0.00 26 1 -0.05 0.01 -0.01 0.27 -0.16 0.05 0.10 -0.05 0.03 27 1 0.07 -0.15 0.00 -0.45 -0.42 -0.04 -0.11 -0.10 -0.01 28 8 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 -0.01 0.01 29 1 -0.05 0.02 -0.02 -0.37 0.13 -0.18 -0.09 0.03 -0.05 30 1 -0.07 0.00 0.00 0.21 0.12 -0.02 0.04 0.02 -0.01 31 1 -0.07 -0.05 0.00 0.12 0.00 0.06 0.06 0.01 0.02 58 59 60 A A A Frequencies -- 1484.6430 1487.1305 1489.5489 Red. masses -- 1.0522 1.0843 1.0458 Frc consts -- 1.3665 1.4128 1.3671 IR Inten -- 0.9107 1.2527 0.8622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.02 -0.03 0.00 0.01 0.00 2 6 0.00 0.01 0.00 0.01 0.03 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.03 0.04 0.03 0.00 0.01 0.01 4 6 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.03 0.03 0.12 0.04 0.02 0.10 -0.02 -0.01 -0.05 8 1 0.09 0.10 -0.02 0.07 0.07 -0.02 -0.04 -0.04 0.01 9 1 0.01 0.03 0.00 0.00 0.06 0.00 -0.01 0.01 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.02 0.02 -0.01 0.00 -0.01 0.02 0.01 0.01 12 1 -0.06 0.11 0.24 0.12 -0.01 0.07 -0.13 -0.06 -0.26 13 1 0.41 0.21 -0.09 -0.02 0.07 0.00 -0.22 -0.23 0.06 14 1 0.02 0.03 -0.39 -0.01 -0.10 0.07 -0.01 0.13 0.13 15 6 0.02 -0.02 -0.02 0.01 0.00 0.01 0.02 -0.02 -0.01 16 1 -0.37 0.16 0.10 0.04 0.05 0.00 -0.28 0.13 0.08 17 1 0.07 0.11 -0.19 -0.11 -0.01 -0.05 0.04 0.09 -0.16 18 1 -0.01 0.02 0.36 0.00 -0.09 -0.08 -0.01 0.00 0.26 19 6 0.00 0.02 0.00 0.00 -0.01 0.00 -0.04 0.01 0.01 20 1 0.13 0.00 0.08 -0.08 0.01 -0.03 0.39 -0.27 -0.18 21 1 0.01 -0.25 -0.03 0.00 0.12 0.00 -0.06 -0.10 0.27 22 1 -0.18 -0.04 -0.06 0.07 0.01 0.04 0.26 0.28 -0.22 23 1 -0.08 0.09 0.02 -0.10 0.12 0.02 -0.01 -0.05 0.00 24 1 -0.02 0.03 -0.11 -0.04 0.05 -0.16 0.02 0.00 0.04 25 1 -0.01 -0.01 0.00 -0.27 -0.42 0.06 -0.02 -0.07 0.01 26 1 0.00 -0.01 -0.02 -0.08 -0.15 -0.47 -0.01 -0.02 -0.07 27 1 -0.01 -0.03 0.00 -0.03 -0.09 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.00 -0.01 -0.04 0.01 -0.02 0.00 0.00 0.00 30 1 0.01 -0.02 -0.01 0.21 -0.31 -0.05 0.03 -0.05 -0.01 31 1 0.00 -0.01 0.03 0.08 -0.11 0.36 0.01 -0.01 0.05 61 62 63 A A A Frequencies -- 1490.1350 1494.1042 1499.4221 Red. masses -- 1.0670 1.0735 1.0855 Frc consts -- 1.3960 1.4119 1.4379 IR Inten -- 1.8373 2.3182 9.0952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.02 0.04 -0.03 2 6 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 3 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.02 4 6 -0.01 0.02 -0.01 0.02 -0.03 0.02 -0.02 0.03 -0.02 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 6 6 0.01 0.02 0.01 -0.02 -0.03 -0.03 -0.02 -0.03 -0.02 7 1 -0.08 -0.03 -0.18 0.07 0.11 0.38 0.05 0.09 0.31 8 1 -0.08 -0.17 0.02 0.21 0.34 -0.05 0.17 0.28 -0.04 9 1 0.01 0.01 0.00 0.00 0.04 0.00 0.00 0.00 -0.01 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 6 0.01 -0.01 0.02 0.02 0.00 0.01 0.00 0.00 0.00 12 1 -0.26 0.02 -0.14 -0.20 -0.02 -0.21 0.03 -0.02 -0.03 13 1 0.06 -0.14 0.00 -0.09 -0.21 0.03 -0.07 -0.02 0.01 14 1 0.01 0.23 -0.16 0.00 0.18 -0.01 -0.01 -0.01 0.07 15 6 -0.03 0.00 -0.02 -0.02 0.00 -0.02 0.00 0.00 0.00 16 1 0.09 -0.26 -0.06 0.06 -0.22 -0.05 -0.06 0.05 0.02 17 1 0.30 -0.05 0.27 0.24 -0.04 0.22 -0.02 0.02 -0.05 18 1 0.00 0.26 0.06 0.00 0.20 0.06 0.00 -0.03 0.05 19 6 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.06 0.06 0.13 -0.03 0.01 -0.01 -0.06 0.04 0.03 21 1 0.02 -0.24 -0.09 0.00 0.04 0.00 0.01 0.01 -0.06 22 1 -0.25 -0.10 -0.01 0.02 0.00 0.02 -0.05 -0.04 0.03 23 1 0.11 -0.20 -0.03 -0.20 0.31 0.04 0.18 -0.32 -0.05 24 1 0.08 -0.03 0.21 -0.07 0.10 -0.35 0.06 -0.10 0.34 25 1 -0.10 -0.21 0.03 0.03 0.08 -0.01 0.12 0.23 -0.03 26 1 -0.04 -0.05 -0.21 0.02 0.01 0.07 0.03 0.08 0.25 27 1 0.00 0.02 0.00 -0.01 -0.05 0.00 0.01 0.01 -0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 -0.01 0.00 -0.02 0.01 -0.01 0.02 0.00 0.01 30 1 0.05 -0.13 -0.02 0.00 0.03 0.00 0.18 -0.36 -0.05 31 1 0.03 -0.03 0.14 0.00 -0.01 -0.01 0.06 -0.12 0.38 64 65 66 A A A Frequencies -- 1507.8813 1511.5052 1512.8768 Red. masses -- 1.0976 1.0507 1.0633 Frc consts -- 1.4704 1.4143 1.4339 IR Inten -- 0.3971 5.1387 3.8815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.02 -0.01 2 6 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 0.01 0.00 0.00 -0.01 -0.01 4 6 0.01 -0.03 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 5 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.01 0.03 0.02 0.01 0.00 0.00 0.01 0.01 0.01 7 1 -0.06 -0.07 -0.29 -0.03 -0.01 -0.06 -0.08 -0.03 -0.19 8 1 -0.12 -0.28 0.03 -0.06 -0.04 0.01 -0.10 -0.17 0.03 9 1 -0.08 0.00 0.01 -0.01 0.00 0.00 0.06 0.00 0.00 10 6 -0.02 0.00 0.02 0.00 -0.03 0.00 0.01 0.00 -0.04 11 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.02 -0.02 12 1 -0.08 0.04 0.05 -0.22 0.07 0.01 0.29 -0.08 0.01 13 1 0.14 0.03 -0.03 0.23 -0.03 -0.04 -0.23 0.05 0.04 14 1 0.01 0.05 -0.15 0.02 0.16 -0.28 -0.03 -0.23 0.31 15 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.03 16 1 0.14 -0.04 -0.04 -0.12 -0.02 0.02 -0.30 -0.06 0.05 17 1 -0.06 -0.05 0.06 0.11 0.03 0.00 0.34 0.10 0.00 18 1 0.01 -0.02 -0.15 0.00 0.07 0.16 -0.02 0.24 0.40 19 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.02 -0.01 0.00 20 1 0.11 -0.07 -0.05 -0.35 0.02 -0.20 -0.20 0.11 0.05 21 1 -0.02 -0.03 0.10 -0.02 0.58 0.04 0.03 0.10 -0.12 22 1 0.08 0.07 -0.05 0.40 0.06 0.17 -0.07 -0.11 0.11 23 1 -0.12 0.26 0.03 0.09 -0.08 -0.01 -0.05 0.11 0.02 24 1 -0.05 0.07 -0.27 0.05 -0.01 0.10 -0.06 0.02 -0.12 25 1 0.13 0.28 -0.03 -0.01 -0.02 0.00 0.02 0.07 -0.01 26 1 0.03 0.09 0.28 0.01 0.00 -0.02 0.00 0.03 0.07 27 1 0.07 0.01 0.00 0.00 0.02 0.00 0.03 0.01 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.03 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.01 30 1 0.15 -0.35 -0.05 0.01 0.00 0.00 0.03 -0.09 -0.01 31 1 0.06 -0.11 0.36 -0.01 0.00 0.00 0.00 -0.03 0.08 67 68 69 A A A Frequencies -- 1521.6521 2949.3365 2965.4530 Red. masses -- 1.0579 1.0825 1.0817 Frc consts -- 1.4432 5.5479 5.6045 IR Inten -- 19.1272 39.0069 11.3650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 6 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.03 0.10 0.00 0.00 0.00 0.01 0.01 0.00 8 1 0.04 0.10 -0.01 0.00 0.00 -0.04 -0.01 0.00 -0.13 9 1 0.02 0.00 0.00 0.00 0.00 0.06 0.08 0.00 0.97 10 6 -0.04 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.27 0.04 0.30 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.12 0.30 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.04 14 1 0.00 -0.28 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 15 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.13 -0.29 -0.07 0.00 0.00 0.00 -0.01 0.00 -0.03 17 1 0.25 -0.07 0.28 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.26 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 19 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.22 -0.19 -0.17 0.00 0.00 0.00 -0.01 -0.02 0.01 21 1 -0.04 -0.01 0.22 0.00 0.00 0.00 0.02 0.00 0.00 22 1 0.22 0.21 -0.15 0.00 0.00 0.00 -0.01 0.01 0.01 23 1 0.04 -0.11 -0.01 0.00 0.00 -0.04 -0.01 0.00 -0.12 24 1 0.00 -0.04 0.11 0.00 0.00 0.00 0.01 -0.01 0.00 25 1 0.00 -0.01 0.00 -0.01 0.00 -0.09 0.00 0.00 -0.03 26 1 -0.01 0.00 -0.02 0.04 0.06 -0.03 -0.01 -0.02 0.01 27 1 -0.01 0.00 0.00 -0.01 0.00 0.98 0.00 0.00 -0.07 28 8 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 0.02 0.00 -0.01 0.00 -0.09 0.00 0.00 -0.02 31 1 -0.01 0.00 -0.02 0.02 -0.03 -0.01 0.00 0.01 0.01 70 71 72 A A A Frequencies -- 3002.2798 3012.5908 3016.6134 Red. masses -- 1.0604 1.0690 1.0377 Frc consts -- 5.6317 5.7161 5.5638 IR Inten -- 52.2309 4.3400 23.9573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 -0.01 0.03 0.00 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 -0.06 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.01 -0.01 0.04 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 -0.01 -0.01 -0.05 0.00 0.00 -0.01 7 1 0.00 0.00 0.00 0.07 0.13 -0.07 -0.01 -0.02 0.01 8 1 0.00 0.00 0.02 0.05 0.02 0.64 0.01 0.00 0.10 9 1 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.01 10 6 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 0.00 0.00 0.00 0.02 -0.02 -0.02 12 1 0.01 0.01 -0.01 -0.02 -0.05 0.03 0.11 0.27 -0.14 13 1 0.00 0.00 0.00 -0.02 0.00 -0.07 0.11 0.00 0.48 14 1 0.00 0.00 0.00 0.06 0.00 0.01 -0.40 -0.03 -0.05 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 16 1 0.00 0.00 -0.01 0.01 0.00 0.06 -0.11 0.03 -0.44 17 1 0.00 0.01 0.00 0.02 -0.04 -0.03 -0.10 0.25 0.15 18 1 0.01 0.00 0.00 -0.05 0.00 0.00 0.38 -0.03 0.03 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 -0.04 -0.02 0.01 -0.01 -0.01 23 1 0.00 0.00 0.05 -0.04 0.02 -0.56 0.00 0.00 -0.01 24 1 0.04 -0.08 -0.04 -0.08 0.14 0.08 0.02 -0.03 -0.01 25 1 0.04 0.00 0.54 0.01 0.01 0.16 0.00 0.00 -0.01 26 1 0.36 0.66 -0.31 -0.05 -0.10 0.04 -0.02 -0.04 0.02 27 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.00 -0.10 -0.03 0.01 -0.37 -0.01 0.01 -0.17 31 1 -0.02 0.04 0.02 -0.04 0.06 0.04 -0.03 0.05 0.03 73 74 75 A A A Frequencies -- 3017.7246 3020.4009 3021.8352 Red. masses -- 1.0608 1.0432 1.0591 Frc consts -- 5.6918 5.6072 5.6982 IR Inten -- 1.2931 24.8406 43.6280 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.01 -0.01 0.02 0.02 -0.03 0.03 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 0.02 0.00 0.00 0.01 0.00 0.01 -0.01 4 6 -0.01 0.01 -0.04 -0.01 0.01 -0.02 0.00 -0.01 0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.01 0.02 0.03 7 1 0.03 0.06 -0.03 0.01 0.01 0.00 -0.11 -0.22 0.11 8 1 0.03 0.02 0.37 0.00 0.00 0.03 -0.04 -0.02 -0.48 9 1 0.01 0.00 0.10 0.00 0.00 0.04 -0.01 0.00 -0.11 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 12 1 -0.04 -0.09 0.05 0.07 0.19 -0.09 -0.05 -0.12 0.06 13 1 -0.04 0.00 -0.19 0.07 0.00 0.29 -0.04 0.00 -0.19 14 1 0.14 0.01 0.02 -0.26 -0.02 -0.03 0.18 0.01 0.02 15 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 -0.01 0.00 16 1 -0.02 0.01 -0.08 0.10 -0.03 0.39 -0.03 0.01 -0.11 17 1 -0.02 0.04 0.03 0.09 -0.23 -0.14 -0.04 0.10 0.06 18 1 0.06 0.00 0.01 -0.35 0.03 -0.03 0.11 -0.01 0.01 19 6 0.01 0.00 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 20 1 0.09 0.22 -0.11 -0.07 -0.16 0.08 0.00 -0.01 0.01 21 1 -0.26 0.00 -0.03 0.27 0.00 0.03 0.01 0.00 0.00 22 1 0.09 -0.19 -0.11 -0.08 0.17 0.10 -0.02 0.04 0.02 23 1 0.04 -0.02 0.60 0.02 -0.01 0.25 -0.01 0.00 -0.10 24 1 0.07 -0.13 -0.07 0.05 -0.10 -0.05 -0.03 0.06 0.03 25 1 -0.02 -0.01 -0.23 -0.01 0.00 -0.09 0.01 0.00 0.11 26 1 0.01 0.03 -0.01 -0.01 -0.02 0.01 -0.06 -0.11 0.05 27 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.04 28 8 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 -0.03 0.01 -0.33 -0.03 0.01 -0.38 -0.05 0.02 -0.57 31 1 -0.05 0.08 0.04 -0.08 0.15 0.08 -0.18 0.33 0.17 76 77 78 A A A Frequencies -- 3028.7470 3043.0478 3064.9221 Red. masses -- 1.0418 1.0962 1.0991 Frc consts -- 5.6304 5.9807 6.0832 IR Inten -- 28.3748 55.8795 36.1834 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 -0.03 0.06 0.06 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 0.01 0.01 0.03 -0.08 0.00 0.00 0.01 4 6 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 7 1 0.02 0.05 -0.02 0.02 0.04 -0.02 -0.06 -0.11 0.05 8 1 0.02 0.01 0.22 0.00 0.00 0.04 -0.01 0.00 -0.13 9 1 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 -0.12 0.06 0.01 0.02 -0.01 0.00 -0.01 0.01 13 1 -0.05 0.00 -0.24 -0.01 0.00 -0.05 0.01 0.00 0.03 14 1 0.17 0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 15 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.02 -0.25 -0.01 0.00 -0.02 0.01 0.00 0.04 17 1 -0.05 0.12 0.07 0.00 0.00 0.00 -0.01 0.03 0.02 18 1 0.19 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.15 -0.35 0.17 0.00 -0.01 0.00 0.00 0.01 0.00 21 1 0.55 0.01 0.06 0.06 0.00 0.01 -0.03 0.00 0.00 22 1 -0.17 0.33 0.19 -0.02 0.03 0.02 -0.01 0.01 0.01 23 1 0.01 -0.01 0.17 0.02 -0.01 0.29 0.00 0.00 -0.03 24 1 0.01 -0.02 -0.01 0.10 -0.19 -0.09 -0.03 0.05 0.02 25 1 -0.01 -0.01 -0.14 0.06 0.03 0.73 -0.01 0.00 -0.08 26 1 0.03 0.06 -0.03 -0.23 -0.42 0.18 0.02 0.05 -0.02 27 1 0.00 0.00 -0.01 0.00 0.00 0.11 0.00 0.00 -0.09 28 8 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 0.01 0.00 0.00 0.03 -0.04 0.03 -0.43 31 1 0.03 -0.05 -0.02 0.08 -0.14 -0.06 0.39 -0.70 -0.32 79 80 81 A A A Frequencies -- 3070.7260 3072.0535 3073.3641 Red. masses -- 1.0975 1.1010 1.0979 Frc consts -- 6.0973 6.1220 6.1099 IR Inten -- 17.1680 3.2751 18.7742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.05 -0.04 -0.01 0.02 0.01 -0.01 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.02 -0.04 0.04 7 1 0.16 0.30 -0.13 0.01 0.02 -0.01 0.29 0.54 -0.24 8 1 -0.01 -0.01 -0.11 0.00 0.00 -0.01 -0.02 -0.02 -0.21 9 1 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 -0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 0.02 -0.01 0.04 -0.01 0.05 -0.02 -0.01 -0.01 12 1 -0.08 -0.24 0.12 0.05 0.10 -0.04 0.02 0.07 -0.04 13 1 0.01 0.00 0.02 -0.10 -0.01 -0.47 0.02 0.00 0.11 14 1 -0.28 -0.01 -0.03 -0.47 -0.03 -0.04 0.25 0.01 0.03 15 6 -0.02 0.01 0.00 -0.05 0.01 -0.04 -0.02 0.02 0.02 16 1 0.00 0.00 0.04 0.09 -0.03 0.41 -0.04 0.02 -0.12 17 1 0.04 -0.13 -0.08 -0.02 0.01 -0.01 0.08 -0.23 -0.13 18 1 0.20 -0.01 0.02 0.51 -0.04 0.03 0.16 -0.01 0.02 19 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.04 0.00 -0.01 20 1 0.04 0.10 -0.05 -0.02 -0.05 0.02 -0.06 -0.16 0.08 21 1 0.10 0.00 0.01 -0.08 0.00 -0.01 -0.36 -0.01 -0.05 22 1 -0.01 0.01 0.01 -0.01 0.03 0.02 -0.09 0.20 0.12 23 1 0.02 -0.02 0.24 -0.01 0.01 -0.09 -0.01 0.01 -0.07 24 1 -0.31 0.59 0.26 0.11 -0.20 -0.09 0.10 -0.20 -0.09 25 1 0.01 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 -0.05 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 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 28 8 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 -0.04 0.00 0.00 -0.01 -0.01 0.01 -0.12 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 82 83 84 A A A Frequencies -- 3077.3495 3081.4557 3090.8535 Red. masses -- 1.1001 1.0991 1.1008 Frc consts -- 6.1383 6.1492 6.1962 IR Inten -- 71.3783 86.7325 0.4943 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 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 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.01 -0.01 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.02 -0.02 -0.01 -0.02 0.01 -0.01 -0.02 0.02 7 1 -0.12 -0.23 0.10 0.10 0.19 -0.08 0.10 0.19 -0.08 8 1 0.01 0.01 0.14 -0.01 -0.01 -0.10 -0.01 -0.01 -0.10 9 1 0.01 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 0.00 -0.04 -0.03 0.00 -0.02 -0.02 -0.03 0.02 12 1 -0.03 -0.06 0.02 -0.01 -0.01 0.00 0.11 0.30 -0.14 13 1 0.08 0.00 0.38 0.04 0.00 0.21 -0.03 -0.01 -0.11 14 1 0.39 0.02 0.03 0.29 0.01 0.02 0.11 0.00 0.02 15 6 -0.04 0.00 -0.04 -0.03 0.00 -0.02 0.01 -0.02 -0.02 16 1 0.10 -0.04 0.44 0.05 -0.02 0.21 0.03 -0.02 0.12 17 1 -0.05 0.10 0.05 0.00 -0.02 -0.02 -0.10 0.27 0.16 18 1 0.41 -0.03 0.02 0.31 -0.02 0.02 -0.09 0.00 -0.01 19 6 0.03 0.00 -0.01 -0.07 0.00 0.02 0.00 0.07 0.00 20 1 -0.07 -0.17 0.08 0.12 0.32 -0.16 -0.20 -0.44 0.23 21 1 -0.25 0.00 -0.03 0.56 0.01 0.08 0.01 0.02 0.00 22 1 -0.07 0.15 0.09 0.12 -0.29 -0.17 0.22 -0.43 -0.26 23 1 0.01 -0.01 0.12 -0.01 0.01 -0.10 0.01 -0.01 0.10 24 1 -0.08 0.15 0.06 0.10 -0.18 -0.08 -0.09 0.18 0.08 25 1 0.01 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 0.02 26 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 28 8 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 0.01 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 -0.03 31 1 -0.02 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3094.0449 3094.2410 3821.5337 Red. masses -- 1.0976 1.0981 1.0663 Frc consts -- 6.1906 6.1944 9.1751 IR Inten -- 24.5912 73.7006 19.9987 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 0.01 -0.02 -0.01 0.00 -0.01 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 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 7 1 -0.08 -0.16 0.07 0.12 0.23 -0.10 0.00 0.00 0.00 8 1 0.01 0.00 0.05 0.00 -0.01 -0.03 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.05 0.04 -0.01 -0.02 0.01 0.00 0.00 0.00 12 1 0.22 0.60 -0.28 0.08 0.22 -0.10 0.00 0.00 0.00 13 1 -0.06 -0.01 -0.21 -0.02 0.00 -0.08 0.00 0.00 0.00 14 1 0.24 0.00 0.04 0.07 0.00 0.01 0.00 0.00 0.00 15 6 -0.02 0.03 0.02 0.03 -0.04 -0.04 0.00 0.00 0.00 16 1 -0.04 0.02 -0.12 0.06 -0.03 0.20 0.00 0.00 0.00 17 1 0.12 -0.34 -0.19 -0.19 0.52 0.30 0.00 0.00 0.00 18 1 0.15 0.00 0.02 -0.21 0.01 -0.03 0.00 0.00 0.00 19 6 -0.01 -0.02 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 20 1 0.07 0.16 -0.09 0.15 0.33 -0.17 0.00 0.00 0.00 21 1 0.06 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 22 1 -0.04 0.08 0.05 -0.17 0.33 0.21 0.00 0.00 0.00 23 1 0.01 -0.01 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 24 1 -0.13 0.24 0.11 -0.04 0.08 0.04 0.00 0.00 0.00 25 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 0.02 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.82 -0.29 30 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 0.01 0.01 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 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 8 and mass 15.99491 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 Molecular mass: 156.15142 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 806.018582 3033.883344 3341.511725 X 0.999987 0.004589 -0.002380 Y -0.004590 0.999989 -0.000514 Z 0.002377 0.000525 0.999997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10746 0.02855 0.02592 Rotational constants (GHZ): 2.23908 0.59486 0.54010 Zero-point vibrational energy 749897.6 (Joules/Mol) 179.22984 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 53.49 112.91 258.97 304.48 319.34 (Kelvin) 340.65 367.12 372.96 382.41 399.71 458.49 469.40 513.51 557.37 635.39 641.47 673.96 699.11 737.93 834.34 1090.02 1146.00 1148.45 1249.69 1313.57 1322.40 1338.26 1341.33 1376.97 1389.26 1427.01 1476.47 1491.61 1499.17 1538.99 1553.38 1559.22 1621.47 1640.49 1725.75 1752.04 1790.91 1806.06 1812.71 1848.00 1863.20 1916.58 1929.99 1940.52 1951.26 1977.74 2001.70 2013.05 2017.91 2021.40 2060.32 2062.48 2136.07 2139.65 2143.13 2143.97 2149.68 2157.33 2169.50 2174.72 2176.69 2189.32 4243.43 4266.62 4319.61 4334.44 4340.23 4341.83 4345.68 4347.74 4357.69 4378.26 4409.73 4418.08 4419.99 4421.88 4427.61 4433.52 4447.04 4451.63 4451.92 5498.33 Zero-point correction= 0.285621 (Hartree/Particle) Thermal correction to Energy= 0.298083 Thermal correction to Enthalpy= 0.299027 Thermal correction to Gibbs Free Energy= 0.248087 Sum of electronic and zero-point Energies= -468.203867 Sum of electronic and thermal Energies= -468.191405 Sum of electronic and thermal Enthalpies= -468.190461 Sum of electronic and thermal Free Energies= -468.241401 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 187.050 49.430 107.212 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.046 Rotational 0.889 2.981 30.481 Vibrational 185.273 43.468 35.685 Vibration 1 0.594 1.982 5.404 Vibration 2 0.600 1.964 3.929 Vibration 3 0.629 1.867 2.329 Vibration 4 0.643 1.823 2.030 Vibration 5 0.648 1.808 1.943 Vibration 6 0.656 1.784 1.827 Vibration 7 0.666 1.754 1.695 Vibration 8 0.668 1.747 1.667 Vibration 9 0.672 1.736 1.623 Vibration 10 0.679 1.715 1.547 Vibration 11 0.705 1.638 1.317 Vibration 12 0.710 1.623 1.279 Vibration 13 0.732 1.561 1.136 Vibration 14 0.756 1.497 1.010 Vibration 15 0.801 1.379 0.822 Vibration 16 0.805 1.370 0.808 Vibration 17 0.826 1.320 0.742 Vibration 18 0.842 1.281 0.694 Vibration 19 0.868 1.221 0.627 Vibration 20 0.937 1.075 0.486 Q Log10(Q) Ln(Q) Total Bot 0.772590-114 -114.112051 -262.752707 Total V=0 0.183728D+18 17.264176 39.752234 Vib (Bot) 0.984431-128 -128.006815 -294.746584 Vib (Bot) 1 0.556685D+01 0.745609 1.716829 Vib (Bot) 2 0.262493D+01 0.419118 0.965055 Vib (Bot) 3 0.111590D+01 0.047624 0.109658 Vib (Bot) 4 0.937913D+00 -0.027838 -0.064098 Vib (Bot) 5 0.890453D+00 -0.050389 -0.116025 Vib (Bot) 6 0.829384D+00 -0.081244 -0.187072 Vib (Bot) 7 0.763017D+00 -0.117466 -0.270474 Vib (Bot) 8 0.749589D+00 -0.125177 -0.288231 Vib (Bot) 9 0.728686D+00 -0.137460 -0.316513 Vib (Bot) 10 0.692849D+00 -0.159362 -0.366944 Vib (Bot) 11 0.590370D+00 -0.228876 -0.527006 Vib (Bot) 12 0.574025D+00 -0.241069 -0.555083 Vib (Bot) 13 0.514611D+00 -0.288521 -0.664344 Vib (Bot) 14 0.464299D+00 -0.333202 -0.767227 Vib (Bot) 15 0.390944D+00 -0.407886 -0.939191 Vib (Bot) 16 0.385929D+00 -0.413492 -0.952101 Vib (Bot) 17 0.360562D+00 -0.443020 -1.020091 Vib (Bot) 18 0.342444D+00 -0.465411 -1.071647 Vib (Bot) 19 0.316763D+00 -0.499265 -1.149601 Vib (Bot) 20 0.262805D+00 -0.580367 -1.336344 Vib (V=0) 0.234106D+04 3.369412 7.758358 Vib (V=0) 1 0.608926D+01 0.784564 1.806526 Vib (V=0) 2 0.317213D+01 0.501351 1.154402 Vib (V=0) 3 0.172279D+01 0.236233 0.543947 Vib (V=0) 4 0.156286D+01 0.193921 0.446520 Vib (V=0) 5 0.152123D+01 0.182194 0.419518 Vib (V=0) 6 0.146844D+01 0.166856 0.384201 Vib (V=0) 7 0.141225D+01 0.149911 0.345182 Vib (V=0) 8 0.140105D+01 0.146452 0.337219 Vib (V=0) 9 0.138373D+01 0.141052 0.324784 Vib (V=0) 10 0.135442D+01 0.131754 0.303376 Vib (V=0) 11 0.127365D+01 0.105051 0.241888 Vib (V=0) 12 0.126125D+01 0.100802 0.232105 Vib (V=0) 13 0.121751D+01 0.085473 0.196810 Vib (V=0) 14 0.118233D+01 0.072739 0.167487 Vib (V=0) 15 0.113469D+01 0.054879 0.126363 Vib (V=0) 16 0.113162D+01 0.053700 0.123648 Vib (V=0) 17 0.111645D+01 0.047838 0.110150 Vib (V=0) 18 0.110603D+01 0.043765 0.100774 Vib (V=0) 19 0.109189D+01 0.038181 0.087914 Vib (V=0) 20 0.106486D+01 0.027292 0.062843 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.766962D+08 7.884774 18.155363 Rotational 0.102327D+07 6.009990 13.838513 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007506 -0.000009121 0.000011430 2 6 0.000013820 0.000027594 -0.000007660 3 6 -0.000007285 -0.000011014 0.000003868 4 6 0.000007928 0.000006637 -0.000006756 5 6 0.000005273 0.000008538 -0.000000169 6 6 0.000001905 0.000005696 0.000000068 7 1 -0.000002777 0.000000673 0.000003434 8 1 -0.000000453 -0.000000663 0.000001804 9 1 -0.000002459 -0.000000908 -0.000000466 10 6 -0.000004207 -0.000004632 0.000001290 11 6 -0.000008976 -0.000003288 -0.000007028 12 1 0.000004308 -0.000001555 -0.000001051 13 1 0.000001123 -0.000000114 -0.000001377 14 1 0.000002032 -0.000002427 0.000000298 15 6 0.000000664 -0.000001117 0.000009023 16 1 -0.000003348 0.000002051 -0.000003827 17 1 -0.000001532 0.000002335 -0.000002744 18 1 -0.000003265 -0.000000542 -0.000003235 19 6 0.000005143 -0.000010235 -0.000002035 20 1 0.000001724 0.000001682 0.000000231 21 1 -0.000000327 0.000000975 0.000001633 22 1 0.000001637 0.000003281 0.000002429 23 1 0.000002235 -0.000003372 0.000000982 24 1 -0.000000510 -0.000002916 -0.000000404 25 1 0.000000781 0.000001455 -0.000001174 26 1 0.000002796 -0.000000229 -0.000002860 27 1 0.000000415 -0.000001640 0.000001961 28 8 -0.000009661 -0.000017570 0.000004328 29 1 0.000002123 0.000004360 -0.000000872 30 1 -0.000002588 0.000002656 -0.000001395 31 1 0.000000988 0.000003410 0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027594 RMS 0.000005535 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016400 RMS 0.000002100 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 --- 0.00059 0.00243 0.00302 0.00322 0.00352 Eigenvalues --- 0.00429 0.00505 0.00533 0.01495 0.01646 Eigenvalues --- 0.03415 0.03722 0.03794 0.03821 0.03953 Eigenvalues --- 0.04078 0.04240 0.04478 0.04526 0.04544 Eigenvalues --- 0.04586 0.04640 0.04695 0.04730 0.04863 Eigenvalues --- 0.04898 0.05095 0.05268 0.05630 0.05799 Eigenvalues --- 0.06129 0.06481 0.06651 0.06985 0.07287 Eigenvalues --- 0.07466 0.07783 0.08839 0.10831 0.11683 Eigenvalues --- 0.11747 0.11772 0.12353 0.12770 0.13434 Eigenvalues --- 0.13726 0.14122 0.14332 0.15242 0.15470 Eigenvalues --- 0.17313 0.17459 0.17975 0.18592 0.20031 Eigenvalues --- 0.20695 0.23021 0.24185 0.24852 0.25977 Eigenvalues --- 0.26255 0.26436 0.27080 0.27363 0.28226 Eigenvalues --- 0.30267 0.30892 0.31906 0.32019 0.32361 Eigenvalues --- 0.32444 0.32578 0.32794 0.32913 0.32942 Eigenvalues --- 0.33008 0.33051 0.33246 0.33284 0.33450 Eigenvalues --- 0.33799 0.33884 0.34137 0.34276 0.34338 Eigenvalues --- 0.35500 0.52561 Angle between quadratic step and forces= 60.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004513 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87409 -0.00001 0.00000 -0.00004 -0.00004 2.87405 R2 2.89990 0.00000 0.00000 0.00002 0.00002 2.89992 R3 2.07040 0.00000 0.00000 0.00000 0.00000 2.07039 R4 2.06565 0.00000 0.00000 -0.00001 -0.00001 2.06564 R5 2.88486 0.00000 0.00000 -0.00002 -0.00002 2.88484 R6 2.08011 0.00000 0.00000 -0.00001 -0.00001 2.08010 R7 2.70598 0.00002 0.00000 0.00008 0.00008 2.70607 R8 2.90095 0.00001 0.00000 0.00003 0.00003 2.90099 R9 2.07042 0.00000 0.00000 -0.00001 -0.00001 2.07041 R10 2.07183 0.00000 0.00000 -0.00001 -0.00001 2.07182 R11 2.91302 0.00000 0.00000 -0.00002 -0.00002 2.91300 R12 2.07089 0.00000 0.00000 -0.00001 -0.00001 2.07089 R13 2.06218 0.00000 0.00000 0.00000 0.00000 2.06217 R14 2.91310 0.00000 0.00000 0.00000 0.00000 2.91311 R15 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 R16 2.96112 -0.00001 0.00000 -0.00004 -0.00004 2.96108 R17 2.06176 0.00000 0.00000 -0.00001 -0.00001 2.06175 R18 2.07117 0.00000 0.00000 0.00000 0.00000 2.07116 R19 2.91370 0.00000 0.00000 -0.00001 -0.00001 2.91369 R20 2.91356 0.00000 0.00000 -0.00001 -0.00001 2.91355 R21 2.90995 0.00000 0.00000 -0.00002 -0.00002 2.90994 R22 2.06209 0.00000 0.00000 0.00001 0.00001 2.06209 R23 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R24 2.06588 0.00000 0.00000 0.00000 0.00000 2.06588 R25 2.06730 0.00000 0.00000 0.00000 0.00000 2.06730 R26 2.06200 0.00000 0.00000 0.00001 0.00001 2.06200 R27 2.06579 0.00000 0.00000 0.00000 0.00000 2.06579 R28 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R29 2.06625 0.00000 0.00000 0.00000 0.00000 2.06625 R30 2.06391 0.00000 0.00000 0.00000 0.00000 2.06391 R31 1.82111 0.00000 0.00000 0.00000 0.00000 1.82111 A1 1.95050 0.00000 0.00000 -0.00003 -0.00003 1.95047 A2 1.88698 0.00000 0.00000 0.00003 0.00003 1.88701 A3 1.90942 0.00000 0.00000 0.00003 0.00003 1.90945 A4 1.92096 0.00000 0.00000 -0.00001 -0.00001 1.92096 A5 1.92938 0.00000 0.00000 -0.00003 -0.00003 1.92935 A6 1.86411 0.00000 0.00000 0.00000 0.00000 1.86411 A7 1.93049 0.00000 0.00000 0.00001 0.00001 1.93050 A8 1.89589 0.00000 0.00000 0.00002 0.00002 1.89591 A9 1.87441 0.00000 0.00000 -0.00002 -0.00002 1.87439 A10 1.89913 0.00000 0.00000 0.00004 0.00004 1.89917 A11 1.95894 0.00000 0.00000 -0.00003 -0.00003 1.95891 A12 1.90387 0.00000 0.00000 -0.00003 -0.00003 1.90385 A13 1.94949 0.00000 0.00000 0.00000 0.00000 1.94949 A14 1.88878 0.00000 0.00000 0.00001 0.00001 1.88880 A15 1.91859 0.00000 0.00000 0.00002 0.00002 1.91861 A16 1.92139 0.00000 0.00000 -0.00002 -0.00002 1.92138 A17 1.91802 0.00000 0.00000 -0.00002 -0.00002 1.91800 A18 1.86548 0.00000 0.00000 0.00001 0.00001 1.86549 A19 1.95404 0.00000 0.00000 -0.00001 -0.00001 1.95403 A20 1.90260 0.00000 0.00000 -0.00002 -0.00002 1.90258 A21 1.89954 0.00000 0.00000 -0.00002 -0.00002 1.89952 A22 1.91249 0.00000 0.00000 0.00002 0.00002 1.91251 A23 1.93456 0.00000 0.00000 0.00002 0.00002 1.93458 A24 1.85788 0.00000 0.00000 0.00001 0.00001 1.85788 A25 1.90006 0.00000 0.00000 0.00001 0.00001 1.90007 A26 1.86313 0.00000 0.00000 -0.00001 -0.00001 1.86312 A27 1.99314 0.00000 0.00000 0.00001 0.00001 1.99315 A28 1.86208 0.00000 0.00000 -0.00002 -0.00002 1.86206 A29 1.99649 0.00000 0.00000 0.00000 0.00000 1.99650 A30 1.83850 0.00000 0.00000 0.00001 0.00001 1.83851 A31 1.95946 0.00000 0.00000 0.00001 0.00001 1.95947 A32 1.89497 0.00000 0.00000 -0.00002 -0.00002 1.89495 A33 1.90387 0.00000 0.00000 -0.00002 -0.00002 1.90386 A34 1.93195 0.00000 0.00000 0.00000 0.00000 1.93195 A35 1.91294 0.00000 0.00000 0.00002 0.00002 1.91296 A36 1.85763 0.00000 0.00000 0.00000 0.00000 1.85763 A37 1.91501 0.00000 0.00000 0.00000 0.00000 1.91501 A38 1.91709 0.00000 0.00000 0.00001 0.00001 1.91711 A39 1.96294 0.00000 0.00000 0.00000 0.00000 1.96294 A40 1.87397 0.00000 0.00000 0.00001 0.00001 1.87397 A41 1.89703 0.00000 0.00000 -0.00001 -0.00001 1.89702 A42 1.89552 0.00000 0.00000 -0.00001 -0.00001 1.89551 A43 1.96149 0.00000 0.00000 0.00002 0.00002 1.96151 A44 1.94022 0.00000 0.00000 0.00003 0.00003 1.94025 A45 1.92432 0.00000 0.00000 0.00002 0.00002 1.92434 A46 1.88412 0.00000 0.00000 -0.00002 -0.00002 1.88410 A47 1.87178 0.00000 0.00000 -0.00004 -0.00004 1.87175 A48 1.87859 0.00000 0.00000 -0.00001 -0.00001 1.87857 A49 1.94197 0.00000 0.00000 0.00003 0.00003 1.94201 A50 1.95988 0.00000 0.00000 0.00002 0.00002 1.95990 A51 1.92356 0.00000 0.00000 0.00002 0.00002 1.92357 A52 1.88435 0.00000 0.00000 -0.00002 -0.00002 1.88433 A53 1.87841 0.00000 0.00000 -0.00001 -0.00001 1.87840 A54 1.87237 0.00000 0.00000 -0.00004 -0.00004 1.87234 A55 1.95487 0.00000 0.00000 0.00002 0.00002 1.95490 A56 1.92042 0.00000 0.00000 0.00002 0.00002 1.92044 A57 1.95408 0.00000 0.00000 0.00002 0.00002 1.95410 A58 1.87256 0.00000 0.00000 -0.00002 -0.00002 1.87253 A59 1.88521 0.00000 0.00000 -0.00002 -0.00002 1.88519 A60 1.87298 0.00000 0.00000 -0.00002 -0.00002 1.87296 A61 1.89776 -0.00001 0.00000 -0.00006 -0.00006 1.89770 D1 -0.95648 0.00000 0.00000 -0.00004 -0.00004 -0.95652 D2 1.12676 0.00000 0.00000 0.00002 0.00002 1.12679 D3 -3.09955 0.00000 0.00000 0.00000 0.00000 -3.09956 D4 1.16022 0.00000 0.00000 -0.00005 -0.00005 1.16017 D5 -3.03973 0.00000 0.00000 0.00002 0.00002 -3.03971 D6 -0.98286 0.00000 0.00000 -0.00001 -0.00001 -0.98287 D7 -3.09909 0.00000 0.00000 -0.00001 -0.00001 -3.09910 D8 -1.01585 0.00000 0.00000 0.00005 0.00005 -1.01579 D9 1.04103 0.00000 0.00000 0.00003 0.00003 1.04105 D10 0.97973 0.00000 0.00000 0.00002 0.00002 0.97975 D11 3.12146 0.00000 0.00000 0.00002 0.00002 3.12147 D12 -1.14414 0.00000 0.00000 0.00000 0.00000 -1.14414 D13 -1.11717 0.00000 0.00000 0.00000 0.00000 -1.11717 D14 1.02456 0.00000 0.00000 0.00000 0.00000 1.02456 D15 3.04214 0.00000 0.00000 -0.00001 -0.00001 3.04213 D16 3.11092 0.00000 0.00000 0.00002 0.00002 3.11094 D17 -1.03054 0.00000 0.00000 0.00002 0.00002 -1.03052 D18 0.98704 0.00000 0.00000 0.00001 0.00001 0.98705 D19 0.96183 0.00000 0.00000 0.00004 0.00004 0.96186 D20 -1.15597 0.00000 0.00000 0.00005 0.00005 -1.15592 D21 3.09572 0.00000 0.00000 0.00002 0.00002 3.09575 D22 -1.11945 0.00000 0.00000 -0.00002 -0.00002 -1.11948 D23 3.04593 0.00000 0.00000 -0.00001 -0.00001 3.04592 D24 1.01444 0.00000 0.00000 -0.00004 -0.00004 1.01441 D25 3.05489 0.00000 0.00000 0.00000 0.00000 3.05489 D26 0.93709 0.00000 0.00000 0.00002 0.00002 0.93711 D27 -1.09440 0.00000 0.00000 -0.00001 -0.00001 -1.09441 D28 3.12060 0.00000 0.00000 0.00015 0.00015 3.12075 D29 0.99520 0.00000 0.00000 0.00016 0.00016 0.99536 D30 -1.11091 0.00000 0.00000 0.00015 0.00015 -1.11076 D31 -0.98676 0.00000 0.00000 0.00002 0.00002 -0.98674 D32 1.13211 0.00000 0.00000 0.00002 0.00002 1.13213 D33 -3.13140 0.00000 0.00000 0.00001 0.00001 -3.13139 D34 1.11204 0.00000 0.00000 0.00002 0.00002 1.11205 D35 -3.05228 0.00000 0.00000 0.00003 0.00003 -3.05226 D36 -1.03260 0.00000 0.00000 0.00001 0.00001 -1.03259 D37 -3.12099 0.00000 0.00000 0.00001 0.00001 -3.12098 D38 -1.00212 0.00000 0.00000 0.00001 0.00001 -1.00210 D39 1.01756 0.00000 0.00000 0.00000 0.00000 1.01756 D40 0.96617 0.00000 0.00000 -0.00003 -0.00003 0.96613 D41 -1.03782 0.00000 0.00000 -0.00001 -0.00001 -1.03783 D42 -3.06209 0.00000 0.00000 -0.00002 -0.00002 -3.06211 D43 -1.14699 0.00000 0.00000 -0.00002 -0.00002 -1.14701 D44 3.13221 0.00000 0.00000 0.00001 0.00001 3.13221 D45 1.10793 0.00000 0.00000 0.00000 0.00000 1.10793 D46 3.09082 0.00000 0.00000 -0.00005 -0.00005 3.09077 D47 1.08683 0.00000 0.00000 -0.00002 -0.00002 1.08681 D48 -0.93744 0.00000 0.00000 -0.00003 -0.00003 -0.93747 D49 -0.96338 0.00000 0.00000 0.00001 0.00001 -0.96338 D50 -3.08408 0.00000 0.00000 0.00002 0.00002 -3.08407 D51 1.15531 0.00000 0.00000 0.00000 0.00000 1.15531 D52 1.04129 0.00000 0.00000 -0.00002 -0.00002 1.04127 D53 -1.07941 0.00000 0.00000 0.00000 0.00000 -1.07942 D54 -3.12321 0.00000 0.00000 -0.00002 -0.00002 -3.12323 D55 3.06674 0.00000 0.00000 -0.00001 -0.00001 3.06673 D56 0.94603 0.00000 0.00000 0.00000 0.00000 0.94604 D57 -1.09776 0.00000 0.00000 -0.00002 -0.00002 -1.09778 D58 1.03844 0.00000 0.00000 0.00002 0.00002 1.03846 D59 3.09459 0.00000 0.00000 0.00004 0.00004 3.09463 D60 -1.07531 0.00000 0.00000 0.00004 0.00004 -1.07527 D61 -3.03917 0.00000 0.00000 0.00004 0.00004 -3.03913 D62 -0.98302 0.00000 0.00000 0.00006 0.00006 -0.98296 D63 1.13027 0.00000 0.00000 0.00005 0.00005 1.13032 D64 -1.00011 0.00000 0.00000 0.00003 0.00003 -1.00008 D65 1.05604 0.00000 0.00000 0.00004 0.00004 1.05608 D66 -3.11386 0.00000 0.00000 0.00004 0.00004 -3.11382 D67 -1.15121 0.00000 0.00000 0.00002 0.00002 -1.15119 D68 0.96285 0.00000 0.00000 0.00003 0.00003 0.96288 D69 3.04478 0.00000 0.00000 0.00004 0.00004 3.04483 D70 3.04916 0.00000 0.00000 0.00001 0.00001 3.04917 D71 -1.11997 0.00000 0.00000 0.00001 0.00001 -1.11995 D72 0.96197 0.00000 0.00000 0.00003 0.00003 0.96200 D73 1.00179 0.00000 0.00000 0.00002 0.00002 1.00181 D74 3.11585 0.00000 0.00000 0.00002 0.00002 3.11587 D75 -1.08540 0.00000 0.00000 0.00004 0.00004 -1.08536 D76 -0.93078 0.00000 0.00000 0.00005 0.00005 -0.93073 D77 1.18369 0.00000 0.00000 0.00007 0.00007 1.18376 D78 -3.01313 0.00000 0.00000 0.00004 0.00004 -3.01309 D79 1.15069 0.00000 0.00000 0.00006 0.00006 1.15075 D80 -3.01802 0.00000 0.00000 0.00007 0.00007 -3.01794 D81 -0.93165 0.00000 0.00000 0.00005 0.00005 -0.93160 D82 -3.08414 0.00000 0.00000 0.00005 0.00005 -3.08409 D83 -0.96966 0.00000 0.00000 0.00006 0.00006 -0.96960 D84 1.11670 0.00000 0.00000 0.00004 0.00004 1.11674 D85 1.07808 0.00000 0.00000 0.00002 0.00002 1.07810 D86 -3.12389 0.00000 0.00000 0.00002 0.00002 -3.12387 D87 -1.04264 0.00000 0.00000 0.00001 0.00001 -1.04263 D88 -1.04593 0.00000 0.00000 0.00003 0.00003 -1.04590 D89 1.03529 0.00000 0.00000 0.00003 0.00003 1.03532 D90 3.11654 0.00000 0.00000 0.00002 0.00002 3.11656 D91 -3.07951 0.00000 0.00000 0.00003 0.00003 -3.07948 D92 -0.99829 0.00000 0.00000 0.00003 0.00003 -0.99826 D93 1.08295 0.00000 0.00000 0.00003 0.00003 1.08298 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000226 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-3.061153D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5209 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5346 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0956 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5266 -DE/DX = 0.0 ! ! R6 R(2,27) 1.1007 -DE/DX = 0.0 ! ! R7 R(2,28) 1.4319 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5351 -DE/DX = 0.0 ! ! R9 R(3,25) 1.0956 -DE/DX = 0.0 ! ! R10 R(3,26) 1.0964 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5415 -DE/DX = 0.0 ! ! R12 R(4,23) 1.0959 -DE/DX = 0.0 ! ! R13 R(4,24) 1.0913 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5415 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0995 -DE/DX = 0.0 ! ! R16 R(5,10) 1.567 -DE/DX = 0.0 ! ! R17 R(6,7) 1.091 -DE/DX = 0.0 ! ! R18 R(6,8) 1.096 -DE/DX = 0.0 ! ! R19 R(10,11) 1.5419 -DE/DX = 0.0 ! ! R20 R(10,15) 1.5418 -DE/DX = 0.0 ! ! R21 R(10,19) 1.5399 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0912 -DE/DX = 0.0 ! ! R23 R(11,13) 1.094 -DE/DX = 0.0 ! ! R24 R(11,14) 1.0932 -DE/DX = 0.0 ! ! R25 R(15,16) 1.094 -DE/DX = 0.0 ! ! R26 R(15,17) 1.0912 -DE/DX = 0.0 ! ! R27 R(15,18) 1.0932 -DE/DX = 0.0 ! ! R28 R(19,20) 1.0921 -DE/DX = 0.0 ! ! R29 R(19,21) 1.0934 -DE/DX = 0.0 ! ! R30 R(19,22) 1.0922 -DE/DX = 0.0 ! ! R31 R(28,29) 0.9637 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.7554 -DE/DX = 0.0 ! ! A2 A(2,1,30) 108.1163 -DE/DX = 0.0 ! ! A3 A(2,1,31) 109.4014 -DE/DX = 0.0 ! ! A4 A(6,1,30) 110.0631 -DE/DX = 0.0 ! ! A5 A(6,1,31) 110.5453 -DE/DX = 0.0 ! ! A6 A(30,1,31) 106.8056 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.6091 -DE/DX = 0.0 ! ! A8 A(1,2,27) 108.6262 -DE/DX = 0.0 ! ! A9 A(1,2,28) 107.3958 -DE/DX = 0.0 ! ! A10 A(3,2,27) 108.8124 -DE/DX = 0.0 ! ! A11 A(3,2,28) 112.2391 -DE/DX = 0.0 ! ! A12 A(27,2,28) 109.0839 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.6977 -DE/DX = 0.0 ! ! A14 A(2,3,25) 108.2193 -DE/DX = 0.0 ! ! A15 A(2,3,26) 109.9272 -DE/DX = 0.0 ! ! A16 A(4,3,25) 110.0878 -DE/DX = 0.0 ! ! A17 A(4,3,26) 109.8943 -DE/DX = 0.0 ! ! A18 A(25,3,26) 106.8841 -DE/DX = 0.0 ! ! A19 A(3,4,5) 111.958 -DE/DX = 0.0 ! ! A20 A(3,4,23) 109.0108 -DE/DX = 0.0 ! ! A21 A(3,4,24) 108.8356 -DE/DX = 0.0 ! ! A22 A(5,4,23) 109.5775 -DE/DX = 0.0 ! ! A23 A(5,4,24) 110.8422 -DE/DX = 0.0 ! ! A24 A(23,4,24) 106.4484 -DE/DX = 0.0 ! ! A25 A(4,5,6) 108.8657 -DE/DX = 0.0 ! ! A26 A(4,5,9) 106.7496 -DE/DX = 0.0 ! ! A27 A(4,5,10) 114.1985 -DE/DX = 0.0 ! ! A28 A(6,5,9) 106.6891 -DE/DX = 0.0 ! ! A29 A(6,5,10) 114.3907 -DE/DX = 0.0 ! ! A30 A(9,5,10) 105.3381 -DE/DX = 0.0 ! ! A31 A(1,6,5) 112.269 -DE/DX = 0.0 ! ! A32 A(1,6,7) 108.5738 -DE/DX = 0.0 ! ! A33 A(1,6,8) 109.0839 -DE/DX = 0.0 ! ! A34 A(5,6,7) 110.6925 -DE/DX = 0.0 ! ! A35 A(5,6,8) 109.6035 -DE/DX = 0.0 ! ! A36 A(7,6,8) 106.4342 -DE/DX = 0.0 ! ! A37 A(5,10,11) 109.722 -DE/DX = 0.0 ! ! A38 A(5,10,15) 109.8413 -DE/DX = 0.0 ! ! A39 A(5,10,19) 112.468 -DE/DX = 0.0 ! ! A40 A(11,10,15) 107.3704 -DE/DX = 0.0 ! ! A41 A(11,10,19) 108.6916 -DE/DX = 0.0 ! ! A42 A(15,10,19) 108.6054 -DE/DX = 0.0 ! ! A43 A(10,11,12) 112.3854 -DE/DX = 0.0 ! ! A44 A(10,11,13) 111.1665 -DE/DX = 0.0 ! ! A45 A(10,11,14) 110.2553 -DE/DX = 0.0 ! ! A46 A(12,11,13) 107.952 -DE/DX = 0.0 ! ! A47 A(12,11,14) 107.2451 -DE/DX = 0.0 ! ! A48 A(13,11,14) 107.6351 -DE/DX = 0.0 ! ! A49 A(10,15,16) 111.267 -DE/DX = 0.0 ! ! A50 A(10,15,17) 112.2931 -DE/DX = 0.0 ! ! A51 A(10,15,18) 110.2117 -DE/DX = 0.0 ! ! A52 A(16,15,17) 107.9651 -DE/DX = 0.0 ! ! A53 A(16,15,18) 107.6251 -DE/DX = 0.0 ! ! A54 A(17,15,18) 107.2791 -DE/DX = 0.0 ! ! A55 A(10,19,20) 112.006 -DE/DX = 0.0 ! ! A56 A(10,19,21) 110.0319 -DE/DX = 0.0 ! ! A57 A(10,19,22) 111.9603 -DE/DX = 0.0 ! ! A58 A(20,19,21) 107.2896 -DE/DX = 0.0 ! ! A59 A(20,19,22) 108.0147 -DE/DX = 0.0 ! ! A60 A(21,19,22) 107.314 -DE/DX = 0.0 ! ! A61 A(2,28,29) 108.7335 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -54.8022 -DE/DX = 0.0 ! ! D2 D(6,1,2,27) 64.5587 -DE/DX = 0.0 ! ! D3 D(6,1,2,28) -177.5913 -DE/DX = 0.0 ! ! D4 D(30,1,2,3) 66.4756 -DE/DX = 0.0 ! ! D5 D(30,1,2,27) -174.1635 -DE/DX = 0.0 ! ! D6 D(30,1,2,28) -56.3135 -DE/DX = 0.0 ! ! D7 D(31,1,2,3) -177.5645 -DE/DX = 0.0 ! ! D8 D(31,1,2,27) -58.2036 -DE/DX = 0.0 ! ! D9 D(31,1,2,28) 59.6464 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 56.1343 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 178.8462 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) -65.5547 -DE/DX = 0.0 ! ! D13 D(30,1,6,5) -64.0092 -DE/DX = 0.0 ! ! D14 D(30,1,6,7) 58.7027 -DE/DX = 0.0 ! ! D15 D(30,1,6,8) 174.3018 -DE/DX = 0.0 ! ! D16 D(31,1,6,5) 178.2424 -DE/DX = 0.0 ! ! D17 D(31,1,6,7) -59.0457 -DE/DX = 0.0 ! ! D18 D(31,1,6,8) 56.5534 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.1086 -DE/DX = 0.0 ! ! D20 D(1,2,3,25) -66.2324 -DE/DX = 0.0 ! ! D21 D(1,2,3,26) 177.3719 -DE/DX = 0.0 ! ! D22 D(27,2,3,4) -64.1399 -DE/DX = 0.0 ! ! D23 D(27,2,3,25) 174.5191 -DE/DX = 0.0 ! ! D24 D(27,2,3,26) 58.1234 -DE/DX = 0.0 ! ! D25 D(28,2,3,4) 175.0324 -DE/DX = 0.0 ! ! D26 D(28,2,3,25) 53.6913 -DE/DX = 0.0 ! ! D27 D(28,2,3,26) -62.7043 -DE/DX = 0.0 ! ! D28 D(1,2,28,29) 178.7973 -DE/DX = 0.0 ! ! D29 D(3,2,28,29) 57.0206 -DE/DX = 0.0 ! ! D30 D(27,2,28,29) -63.6504 -DE/DX = 0.0 ! ! D31 D(2,3,4,5) -56.5372 -DE/DX = 0.0 ! ! D32 D(2,3,4,23) 64.8649 -DE/DX = 0.0 ! ! D33 D(2,3,4,24) -179.4158 -DE/DX = 0.0 ! ! D34 D(25,3,4,5) 63.715 -DE/DX = 0.0 ! ! D35 D(25,3,4,23) -174.8829 -DE/DX = 0.0 ! ! D36 D(25,3,4,24) -59.1637 -DE/DX = 0.0 ! ! D37 D(26,3,4,5) -178.8194 -DE/DX = 0.0 ! ! D38 D(26,3,4,23) -57.4172 -DE/DX = 0.0 ! ! D39 D(26,3,4,24) 58.302 -DE/DX = 0.0 ! ! D40 D(3,4,5,6) 55.3572 -DE/DX = 0.0 ! ! D41 D(3,4,5,9) -59.4627 -DE/DX = 0.0 ! ! D42 D(3,4,5,10) -175.445 -DE/DX = 0.0 ! ! D43 D(23,4,5,6) -65.7178 -DE/DX = 0.0 ! ! D44 D(23,4,5,9) 179.4622 -DE/DX = 0.0 ! ! D45 D(23,4,5,10) 63.48 -DE/DX = 0.0 ! ! D46 D(24,4,5,6) 177.0909 -DE/DX = 0.0 ! ! D47 D(24,4,5,9) 62.2709 -DE/DX = 0.0 ! ! D48 D(24,4,5,10) -53.7113 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) -55.1976 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) -176.705 -DE/DX = 0.0 ! ! D51 D(4,5,6,8) 66.1942 -DE/DX = 0.0 ! ! D52 D(9,5,6,1) 59.6616 -DE/DX = 0.0 ! ! D53 D(9,5,6,7) -61.8458 -DE/DX = 0.0 ! ! D54 D(9,5,6,8) -178.9466 -DE/DX = 0.0 ! ! D55 D(10,5,6,1) 175.7112 -DE/DX = 0.0 ! ! D56 D(10,5,6,7) 54.2038 -DE/DX = 0.0 ! ! D57 D(10,5,6,8) -62.897 -DE/DX = 0.0 ! ! D58 D(4,5,10,11) 59.4981 -DE/DX = 0.0 ! ! D59 D(4,5,10,15) 177.3069 -DE/DX = 0.0 ! ! D60 D(4,5,10,19) -61.6106 -DE/DX = 0.0 ! ! D61 D(6,5,10,11) -174.1315 -DE/DX = 0.0 ! ! D62 D(6,5,10,15) -56.3228 -DE/DX = 0.0 ! ! D63 D(6,5,10,19) 64.7597 -DE/DX = 0.0 ! ! D64 D(9,5,10,11) -57.3022 -DE/DX = 0.0 ! ! D65 D(9,5,10,15) 60.5066 -DE/DX = 0.0 ! ! D66 D(9,5,10,19) -178.4109 -DE/DX = 0.0 ! ! D67 D(5,10,11,12) -65.9596 -DE/DX = 0.0 ! ! D68 D(5,10,11,13) 55.167 -DE/DX = 0.0 ! ! D69 D(5,10,11,14) 174.4532 -DE/DX = 0.0 ! ! D70 D(15,10,11,12) 174.704 -DE/DX = 0.0 ! ! D71 D(15,10,11,13) -64.1693 -DE/DX = 0.0 ! ! D72 D(15,10,11,14) 55.1169 -DE/DX = 0.0 ! ! D73 D(19,10,11,12) 57.3984 -DE/DX = 0.0 ! ! D74 D(19,10,11,13) 178.5251 -DE/DX = 0.0 ! ! D75 D(19,10,11,14) -62.1888 -DE/DX = 0.0 ! ! D76 D(5,10,15,16) -53.33 -DE/DX = 0.0 ! ! D77 D(5,10,15,17) 67.8206 -DE/DX = 0.0 ! ! D78 D(5,10,15,18) -172.6396 -DE/DX = 0.0 ! ! D79 D(11,10,15,16) 65.9298 -DE/DX = 0.0 ! ! D80 D(11,10,15,17) -172.9195 -DE/DX = 0.0 ! ! D81 D(11,10,15,18) -53.3798 -DE/DX = 0.0 ! ! D82 D(19,10,15,16) -176.7082 -DE/DX = 0.0 ! ! D83 D(19,10,15,17) -55.5576 -DE/DX = 0.0 ! ! D84 D(19,10,15,18) 63.9822 -DE/DX = 0.0 ! ! D85 D(5,10,19,20) 61.7692 -DE/DX = 0.0 ! ! D86 D(5,10,19,21) -178.9854 -DE/DX = 0.0 ! ! D87 D(5,10,19,22) -59.7389 -DE/DX = 0.0 ! ! D88 D(11,10,19,20) -59.9275 -DE/DX = 0.0 ! ! D89 D(11,10,19,21) 59.3178 -DE/DX = 0.0 ! ! D90 D(11,10,19,22) 178.5644 -DE/DX = 0.0 ! ! D91 D(15,10,19,20) -176.4432 -DE/DX = 0.0 ! ! D92 D(15,10,19,21) -57.1978 -DE/DX = 0.0 ! ! 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FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 3 hours 24 minutes 54.1 seconds. File lengths (MBytes): RWF= 457 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 09 at Fri Aug 2 23:09:33 2019.