Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262143/Gau-5318.inp" -scrdir="/scratch/webmo-1704971/262143/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5319. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- C10H16O camphor --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 3 B6 4 A5 5 D4 0 C 7 B7 3 A6 4 D5 0 H 8 B8 7 A7 3 D6 0 H 8 B9 7 A8 3 D7 0 H 8 B10 7 A9 3 D8 0 C 7 B11 3 A10 4 D9 0 H 12 B12 7 A11 3 D10 0 H 12 B13 7 A12 3 D11 0 H 12 B14 7 A13 3 D12 0 H 6 B15 1 A14 2 D13 0 H 5 B16 6 A15 1 D14 0 H 5 B17 6 A16 1 D15 0 O 4 B18 5 A17 6 D16 0 C 3 B19 4 A18 5 D17 0 H 20 B20 3 A19 4 D18 0 H 20 B21 3 A20 4 D19 0 H 20 B22 3 A21 4 D20 0 H 2 B23 1 A22 6 D21 0 H 2 B24 1 A23 6 D22 0 H 1 B25 2 A24 3 D23 0 H 1 B26 2 A25 3 D24 0 Variables: B1 1.55697 B2 1.55226 B3 1.54923 B4 1.55768 B5 1.54348 B6 1.57461 B7 1.5385 B8 1.08897 B9 1.09329 B10 1.09372 B11 1.53637 B12 1.09388 B13 1.09327 B14 1.08847 B15 1.09202 B16 1.0918 B17 1.09183 B18 1.43125 B19 1.51992 B20 1.09382 B21 1.09253 B22 1.09302 B23 1.08842 B24 1.09148 B25 1.09133 B26 1.09154 A1 104.0604 A2 106.57288 A3 103.67847 A4 102.81407 A5 101.03524 A6 115.11848 A7 114.25447 A8 110.62835 A9 109.89116 A10 114.06214 A11 109.98613 A12 110.5898 A13 113.84481 A14 114.08869 A15 112.26582 A16 111.88183 A17 114.50087 A18 113.55853 A19 111.67235 A20 110.41477 A21 111.41186 A22 112.66098 A23 111.72741 A24 111.74094 A25 112.385 D1 71.57235 D2 -69.32809 D3 -1.27709 D4 36.7472 D5 62.56854 D6 -54.21054 D7 67.22156 D8 -174.76077 D9 -173.81422 D10 170.38179 D11 -71.50462 D12 49.64999 D13 162.05629 D14 -166.58328 D15 -45.59041 D16 -121.84556 D17 164.13181 D18 -58.78748 D19 60.80987 D20 -179.58239 D21 118.93132 D22 -120.28843 D23 118.53305 D24 -121.17683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.557 estimate D2E/DX2 ! ! R2 R(1,6) 1.5435 estimate D2E/DX2 ! ! R3 R(1,26) 1.0913 estimate D2E/DX2 ! ! R4 R(1,27) 1.0915 estimate D2E/DX2 ! ! R5 R(2,3) 1.5523 estimate D2E/DX2 ! ! R6 R(2,24) 1.0884 estimate D2E/DX2 ! ! R7 R(2,25) 1.0915 estimate D2E/DX2 ! ! R8 R(3,4) 1.5492 estimate D2E/DX2 ! ! R9 R(3,7) 1.5746 estimate D2E/DX2 ! ! R10 R(3,20) 1.5199 estimate D2E/DX2 ! ! R11 R(4,5) 1.5577 estimate D2E/DX2 ! ! R12 R(4,19) 1.4313 estimate D2E/DX2 ! ! R13 R(5,6) 1.5434 estimate D2E/DX2 ! ! R14 R(5,17) 1.0918 estimate D2E/DX2 ! ! R15 R(5,18) 1.0918 estimate D2E/DX2 ! ! R16 R(6,7) 1.5593 estimate D2E/DX2 ! ! R17 R(6,16) 1.092 estimate D2E/DX2 ! ! R18 R(7,8) 1.5385 estimate D2E/DX2 ! ! R19 R(7,12) 1.5364 estimate D2E/DX2 ! ! R20 R(8,9) 1.089 estimate D2E/DX2 ! ! R21 R(8,10) 1.0933 estimate D2E/DX2 ! ! R22 R(8,11) 1.0937 estimate D2E/DX2 ! ! R23 R(12,13) 1.0939 estimate D2E/DX2 ! ! R24 R(12,14) 1.0933 estimate D2E/DX2 ! ! R25 R(12,15) 1.0885 estimate D2E/DX2 ! ! R26 R(20,21) 1.0938 estimate D2E/DX2 ! ! R27 R(20,22) 1.0925 estimate D2E/DX2 ! ! R28 R(20,23) 1.093 estimate D2E/DX2 ! ! A1 A(2,1,6) 102.8141 estimate D2E/DX2 ! ! A2 A(2,1,26) 111.7409 estimate D2E/DX2 ! ! A3 A(2,1,27) 112.385 estimate D2E/DX2 ! ! A4 A(6,1,26) 111.5993 estimate D2E/DX2 ! ! A5 A(6,1,27) 111.4063 estimate D2E/DX2 ! ! A6 A(26,1,27) 106.9858 estimate D2E/DX2 ! ! A7 A(1,2,3) 104.0604 estimate D2E/DX2 ! ! A8 A(1,2,24) 112.661 estimate D2E/DX2 ! ! A9 A(1,2,25) 111.7274 estimate D2E/DX2 ! ! A10 A(3,2,24) 110.9033 estimate D2E/DX2 ! ! A11 A(3,2,25) 110.3097 estimate D2E/DX2 ! ! A12 A(24,2,25) 107.2213 estimate D2E/DX2 ! ! A13 A(2,3,4) 106.5729 estimate D2E/DX2 ! ! A14 A(2,3,7) 101.8817 estimate D2E/DX2 ! ! A15 A(2,3,20) 114.1474 estimate D2E/DX2 ! ! A16 A(4,3,7) 101.0352 estimate D2E/DX2 ! ! A17 A(4,3,20) 113.5585 estimate D2E/DX2 ! ! A18 A(7,3,20) 118.0188 estimate D2E/DX2 ! ! A19 A(3,4,5) 103.6785 estimate D2E/DX2 ! ! A20 A(3,4,19) 110.2551 estimate D2E/DX2 ! ! A21 A(5,4,19) 114.5009 estimate D2E/DX2 ! ! A22 A(4,5,6) 103.1904 estimate D2E/DX2 ! ! A23 A(4,5,17) 111.5754 estimate D2E/DX2 ! ! A24 A(4,5,18) 110.4466 estimate D2E/DX2 ! ! A25 A(6,5,17) 112.2658 estimate D2E/DX2 ! ! A26 A(6,5,18) 111.8818 estimate D2E/DX2 ! ! A27 A(17,5,18) 107.517 estimate D2E/DX2 ! ! A28 A(1,6,5) 106.9291 estimate D2E/DX2 ! ! A29 A(1,6,7) 102.7437 estimate D2E/DX2 ! ! A30 A(1,6,16) 114.0887 estimate D2E/DX2 ! ! A31 A(5,6,7) 102.4884 estimate D2E/DX2 ! ! A32 A(5,6,16) 114.032 estimate D2E/DX2 ! ! A33 A(7,6,16) 115.2529 estimate D2E/DX2 ! ! A34 A(3,7,6) 93.1782 estimate D2E/DX2 ! ! A35 A(3,7,8) 115.1185 estimate D2E/DX2 ! ! A36 A(3,7,12) 114.0621 estimate D2E/DX2 ! ! A37 A(6,7,8) 113.9384 estimate D2E/DX2 ! ! A38 A(6,7,12) 113.9458 estimate D2E/DX2 ! ! A39 A(8,7,12) 106.5379 estimate D2E/DX2 ! ! A40 A(7,8,9) 114.2545 estimate D2E/DX2 ! ! A41 A(7,8,10) 110.6283 estimate D2E/DX2 ! ! A42 A(7,8,11) 109.8912 estimate D2E/DX2 ! ! A43 A(9,8,10) 107.4726 estimate D2E/DX2 ! ! A44 A(9,8,11) 107.2183 estimate D2E/DX2 ! ! A45 A(10,8,11) 107.0696 estimate D2E/DX2 ! ! A46 A(7,12,13) 109.9861 estimate D2E/DX2 ! ! A47 A(7,12,14) 110.5898 estimate D2E/DX2 ! ! A48 A(7,12,15) 113.8448 estimate D2E/DX2 ! ! A49 A(13,12,14) 107.1188 estimate D2E/DX2 ! ! A50 A(13,12,15) 107.5224 estimate D2E/DX2 ! ! A51 A(14,12,15) 107.5054 estimate D2E/DX2 ! ! A52 A(3,20,21) 111.6724 estimate D2E/DX2 ! ! A53 A(3,20,22) 110.4148 estimate D2E/DX2 ! ! A54 A(3,20,23) 111.4119 estimate D2E/DX2 ! ! A55 A(21,20,22) 107.5383 estimate D2E/DX2 ! ! A56 A(21,20,23) 107.9459 estimate D2E/DX2 ! ! A57 A(22,20,23) 107.6817 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -1.2771 estimate D2E/DX2 ! ! D2 D(6,1,2,24) 118.9313 estimate D2E/DX2 ! ! D3 D(6,1,2,25) -120.2884 estimate D2E/DX2 ! ! D4 D(26,1,2,3) 118.5331 estimate D2E/DX2 ! ! D5 D(26,1,2,24) -121.2585 estimate D2E/DX2 ! ! D6 D(26,1,2,25) -0.4783 estimate D2E/DX2 ! ! D7 D(27,1,2,3) -121.1768 estimate D2E/DX2 ! ! D8 D(27,1,2,24) -0.9684 estimate D2E/DX2 ! ! D9 D(27,1,2,25) 119.8118 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -70.9028 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 36.5898 estimate D2E/DX2 ! ! D12 D(2,1,6,16) 162.0563 estimate D2E/DX2 ! ! D13 D(26,1,6,5) 169.189 estimate D2E/DX2 ! ! D14 D(26,1,6,7) -83.3183 estimate D2E/DX2 ! ! D15 D(26,1,6,16) 42.1481 estimate D2E/DX2 ! ! D16 D(27,1,6,5) 49.6718 estimate D2E/DX2 ! ! D17 D(27,1,6,7) 157.1644 estimate D2E/DX2 ! ! D18 D(27,1,6,16) -77.3691 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 71.5723 estimate D2E/DX2 ! ! D20 D(1,2,3,7) -33.8954 estimate D2E/DX2 ! ! D21 D(1,2,3,20) -162.2412 estimate D2E/DX2 ! ! D22 D(24,2,3,4) -49.8145 estimate D2E/DX2 ! ! D23 D(24,2,3,7) -155.2822 estimate D2E/DX2 ! ! D24 D(24,2,3,20) 76.372 estimate D2E/DX2 ! ! D25 D(25,2,3,4) -168.4532 estimate D2E/DX2 ! ! D26 D(25,2,3,7) 86.0791 estimate D2E/DX2 ! ! D27 D(25,2,3,20) -42.2667 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -69.3281 estimate D2E/DX2 ! ! D29 D(2,3,4,19) 53.6799 estimate D2E/DX2 ! ! D30 D(7,3,4,5) 36.7472 estimate D2E/DX2 ! ! D31 D(7,3,4,19) 159.7552 estimate D2E/DX2 ! ! D32 D(20,3,4,5) 164.1318 estimate D2E/DX2 ! ! D33 D(20,3,4,19) -72.8602 estimate D2E/DX2 ! ! D34 D(2,3,7,6) 53.9738 estimate D2E/DX2 ! ! D35 D(2,3,7,8) 172.3238 estimate D2E/DX2 ! ! D36 D(2,3,7,12) -64.059 estimate D2E/DX2 ! ! D37 D(4,3,7,6) -55.7814 estimate D2E/DX2 ! ! D38 D(4,3,7,8) 62.5685 estimate D2E/DX2 ! ! D39 D(4,3,7,12) -173.8142 estimate D2E/DX2 ! ! D40 D(20,3,7,6) 179.8124 estimate D2E/DX2 ! ! D41 D(20,3,7,8) -61.8376 estimate D2E/DX2 ! ! D42 D(20,3,7,12) 61.7796 estimate D2E/DX2 ! ! D43 D(2,3,20,21) 178.7677 estimate D2E/DX2 ! ! D44 D(2,3,20,22) -61.6349 estimate D2E/DX2 ! ! D45 D(2,3,20,23) 57.9728 estimate D2E/DX2 ! ! D46 D(4,3,20,21) -58.7875 estimate D2E/DX2 ! ! D47 D(4,3,20,22) 60.8099 estimate D2E/DX2 ! ! D48 D(4,3,20,23) -179.5824 estimate D2E/DX2 ! ! D49 D(7,3,20,21) 59.1537 estimate D2E/DX2 ! ! D50 D(7,3,20,22) 178.751 estimate D2E/DX2 ! ! D51 D(7,3,20,23) -61.6412 estimate D2E/DX2 ! ! D52 D(3,4,5,6) -1.6813 estimate D2E/DX2 ! ! D53 D(3,4,5,17) -122.4231 estimate D2E/DX2 ! ! D54 D(3,4,5,18) 118.0485 estimate D2E/DX2 ! ! D55 D(19,4,5,6) -121.8456 estimate D2E/DX2 ! ! D56 D(19,4,5,17) 117.4126 estimate D2E/DX2 ! ! D57 D(19,4,5,18) -2.1158 estimate D2E/DX2 ! ! D58 D(4,5,6,1) 73.1464 estimate D2E/DX2 ! ! D59 D(4,5,6,7) -34.5266 estimate D2E/DX2 ! ! D60 D(4,5,6,16) -159.7792 estimate D2E/DX2 ! ! D61 D(17,5,6,1) -166.5833 estimate D2E/DX2 ! ! D62 D(17,5,6,7) 85.7437 estimate D2E/DX2 ! ! D63 D(17,5,6,16) -39.5089 estimate D2E/DX2 ! ! D64 D(18,5,6,1) -45.5904 estimate D2E/DX2 ! ! D65 D(18,5,6,7) -153.2634 estimate D2E/DX2 ! ! D66 D(18,5,6,16) 81.484 estimate D2E/DX2 ! ! D67 D(1,6,7,3) -55.5355 estimate D2E/DX2 ! ! D68 D(1,6,7,8) -174.8634 estimate D2E/DX2 ! ! D69 D(1,6,7,12) 62.5944 estimate D2E/DX2 ! ! D70 D(5,6,7,3) 55.3111 estimate D2E/DX2 ! ! D71 D(5,6,7,8) -64.0168 estimate D2E/DX2 ! ! D72 D(5,6,7,12) 173.441 estimate D2E/DX2 ! ! D73 D(16,6,7,3) 179.7594 estimate D2E/DX2 ! ! D74 D(16,6,7,8) 60.4314 estimate D2E/DX2 ! ! D75 D(16,6,7,12) -62.1107 estimate D2E/DX2 ! ! D76 D(3,7,8,9) -54.2105 estimate D2E/DX2 ! ! D77 D(3,7,8,10) 67.2216 estimate D2E/DX2 ! ! D78 D(3,7,8,11) -174.7608 estimate D2E/DX2 ! ! D79 D(6,7,8,9) 51.759 estimate D2E/DX2 ! ! D80 D(6,7,8,10) 173.1911 estimate D2E/DX2 ! ! D81 D(6,7,8,11) -68.7912 estimate D2E/DX2 ! ! D82 D(12,7,8,9) 178.2755 estimate D2E/DX2 ! ! D83 D(12,7,8,10) -60.2924 estimate D2E/DX2 ! ! D84 D(12,7,8,11) 57.7253 estimate D2E/DX2 ! ! D85 D(3,7,12,13) 170.3818 estimate D2E/DX2 ! ! D86 D(3,7,12,14) -71.5046 estimate D2E/DX2 ! ! D87 D(3,7,12,15) 49.65 estimate D2E/DX2 ! ! D88 D(6,7,12,13) 65.0304 estimate D2E/DX2 ! ! D89 D(6,7,12,14) -176.856 estimate D2E/DX2 ! ! D90 D(6,7,12,15) -55.7014 estimate D2E/DX2 ! ! D91 D(8,7,12,13) -61.4816 estimate D2E/DX2 ! ! D92 D(8,7,12,14) 56.632 estimate D2E/DX2 ! ! D93 D(8,7,12,15) 177.7866 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 162 maximum allowed number of steps= 162. 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 1.556968 3 6 0 1.505753 0.000000 1.934081 4 6 0 2.048441 1.408734 1.586120 5 6 0 2.018807 1.440637 0.029050 6 6 0 1.504663 0.033544 -0.342325 7 6 0 2.130968 -0.859311 0.772152 8 6 0 3.668640 -0.902753 0.746645 9 1 0 4.143667 0.077044 0.732733 10 1 0 4.053223 -1.441686 1.616660 11 1 0 4.011014 -1.441185 -0.141662 12 6 0 1.651722 -2.318759 0.744719 13 1 0 1.986987 -2.805132 -0.175941 14 1 0 2.080124 -2.879866 1.579508 15 1 0 0.570027 -2.427770 0.797775 16 1 0 1.735710 -0.268516 -1.365988 17 1 0 3.007628 1.642975 -0.387263 18 1 0 1.346841 2.225601 -0.323641 19 8 0 1.250648 2.416504 2.215735 20 6 0 1.788010 -0.423025 3.366395 21 1 0 2.860391 -0.429467 3.581817 22 1 0 1.315393 0.268258 4.068095 23 1 0 1.397290 -1.423013 3.571486 24 1 0 -0.505359 0.868000 1.976312 25 1 0 -0.491741 -0.886710 1.961023 26 1 0 -0.484211 -0.890580 -0.404240 27 1 0 -0.522490 0.863522 -0.415690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556968 0.000000 3 C 2.451114 1.552258 0.000000 4 C 2.948970 2.486261 1.549232 0.000000 5 C 2.480294 2.912997 2.442908 1.557679 0.000000 6 C 1.543478 2.423314 2.276653 2.430174 1.543429 7 C 2.423976 2.428040 1.574607 2.411096 2.419616 8 C 3.851151 3.864002 2.627365 2.944951 2.954382 9 H 4.208659 4.225550 2.899615 2.625193 2.620989 10 H 4.595722 4.302399 2.944286 3.484964 3.868738 11 H 4.264424 4.588092 3.558378 3.867682 3.507553 12 C 2.942692 2.960503 2.610083 3.841816 3.844475 13 H 3.442069 3.849656 3.542957 4.567855 4.250833 14 H 3.887852 3.552613 2.957914 4.288723 4.590689 15 H 2.618290 2.606794 2.839162 4.186402 4.201723 16 H 2.225020 3.410053 3.318950 3.409679 2.224292 17 H 3.448937 3.940206 3.216152 2.206615 1.091799 18 H 2.621455 3.209980 3.174250 2.192419 1.091832 19 O 3.509002 2.799569 2.446201 1.431254 2.514752 20 C 3.835172 2.578751 1.519916 2.567595 3.829410 21 H 4.603878 3.530764 2.175896 2.832146 4.102159 22 H 4.283879 2.847451 2.159216 2.828117 4.264170 23 H 4.090586 2.834726 2.172056 3.519157 4.597350 24 H 2.216895 1.088422 2.190839 2.639420 3.239005 25 H 2.207640 1.091478 2.185626 3.444146 3.930892 26 H 1.091330 2.207698 3.197003 3.957614 3.447812 27 H 1.091542 2.215862 3.221934 3.303663 2.643680 6 7 8 9 10 6 C 0.000000 7 C 1.559328 0.000000 8 C 2.597172 1.538497 0.000000 9 H 2.849909 2.220196 1.088966 0.000000 10 H 3.536817 2.178857 1.093287 1.759559 0.000000 11 H 2.914941 2.169840 1.093718 1.757038 1.758828 12 C 2.595500 1.536365 2.464354 3.456849 2.701249 13 H 2.884163 2.169292 2.701512 3.712667 3.056425 14 H 3.537309 2.176477 2.669461 3.703857 2.441897 15 H 2.869048 2.212975 3.453939 4.364542 3.711548 16 H 1.092020 2.253199 2.932865 3.212833 3.955171 17 H 2.202542 2.893822 2.864160 2.235422 3.824147 18 H 2.197811 3.366348 4.040157 3.681638 4.953611 19 O 3.505238 3.686443 4.361465 4.005237 4.806136 20 C 3.747445 2.652935 3.260367 3.568664 3.038162 21 H 4.177471 2.934458 2.985878 3.165539 2.511829 22 H 4.420714 3.577683 4.235690 4.377252 4.053289 23 H 4.177439 2.948273 3.661888 4.225077 3.297828 24 H 3.180029 3.373993 4.697863 4.877042 5.122955 25 H 3.184008 2.879716 4.334021 4.891270 4.591653 26 H 2.193959 2.867758 4.309392 4.862741 4.997605 27 H 2.191711 3.379343 4.694286 4.869337 5.511948 11 12 13 14 15 11 H 0.000000 12 C 2.668720 0.000000 13 H 2.440945 1.093881 0.000000 14 H 2.959825 1.093272 1.759506 0.000000 15 H 3.700849 1.088468 1.760199 1.759515 0.000000 16 H 2.837452 2.943745 2.813142 3.951419 3.271554 17 H 3.252559 4.337649 4.568590 5.018420 4.890519 18 H 4.536106 4.678200 5.073448 5.497770 4.849214 19 O 5.297047 4.974682 5.790318 5.398551 5.093216 20 C 4.276080 3.238142 4.273425 3.051944 3.478548 21 H 4.026389 3.616550 4.530714 3.259220 4.121878 22 H 5.283050 4.224997 5.282859 4.085164 4.303386 23 H 4.540853 2.976190 4.037475 2.560598 3.063882 24 H 5.496888 4.040452 4.933141 4.570414 3.661626 25 H 5.000353 2.850367 3.793554 3.276083 2.203489 26 H 4.536426 2.814607 3.134398 3.803726 2.217930 27 H 5.093076 4.025004 4.451289 4.976683 3.674057 16 17 18 19 20 16 H 0.000000 17 H 2.495891 0.000000 18 H 2.730993 1.761169 0.000000 19 O 4.502594 3.234335 2.548358 0.000000 20 C 4.735193 4.454859 4.563575 3.110579 0.000000 21 H 5.076572 4.479988 4.959115 3.543585 1.093822 22 H 5.476682 4.960213 4.808277 2.837320 1.092530 23 H 5.081932 5.259768 5.337316 4.074488 1.093023 24 H 4.181510 4.304434 3.250155 2.353454 2.976343 25 H 4.051259 4.915214 4.276278 3.743263 2.717966 26 H 2.497993 4.314177 3.615222 4.561886 4.427108 27 H 2.698897 3.615258 2.314764 3.532728 4.614952 21 22 23 24 25 21 H 0.000000 22 H 1.763605 0.000000 23 H 1.768588 1.764575 0.000000 24 H 3.948333 2.837319 3.378371 0.000000 25 H 3.751377 3.006565 2.539616 1.754829 0.000000 26 H 5.223757 4.958151 4.430568 2.959743 2.365279 27 H 5.394049 4.882262 4.981101 2.392068 2.951783 26 27 26 H 0.000000 27 H 1.754556 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146690 -1.509285 -1.260128 2 6 0 0.589278 -0.043259 -1.541255 3 6 0 0.243603 0.712961 -0.230475 4 6 0 1.263910 0.239694 0.834940 5 6 0 0.859248 -1.240896 1.100399 6 6 0 -0.372631 -1.437681 0.191595 7 6 0 -1.057006 -0.037520 0.243428 8 6 0 -1.566279 0.357051 1.640543 9 1 0 -0.821146 0.268657 2.429726 10 1 0 -1.925252 1.389723 1.642193 11 1 0 -2.411926 -0.277243 1.921203 12 6 0 -2.249272 0.109629 -0.714312 13 1 0 -3.054586 -0.567746 -0.415634 14 1 0 -2.651624 1.125376 -0.674133 15 1 0 -2.008095 -0.106123 -1.753565 16 1 0 -1.008090 -2.277775 0.479590 17 1 0 0.627703 -1.411150 2.153691 18 1 0 1.675686 -1.913704 0.830480 19 8 0 2.600255 0.412396 0.352402 20 6 0 0.180762 2.223954 -0.382454 21 1 0 -0.086397 2.713804 0.558354 22 1 0 1.151685 2.616355 -0.693828 23 1 0 -0.553762 2.518978 -1.136201 24 1 0 1.650659 0.038152 -1.768201 25 1 0 0.044818 0.388861 -2.382777 26 1 0 -0.633326 -1.835446 -1.950198 27 1 0 0.971778 -2.217776 -1.353596 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4975705 1.1481596 1.0696935 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 415 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 590 primitive gaussians, 415 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 682.3799527443 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 393 RedAO= T EigKep= 3.42D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -465.970599217 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0055 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12423 -10.27802 -10.20000 -10.19448 -10.19006 Alpha occ. eigenvalues -- -10.18979 -10.17405 -10.17382 -10.16961 -10.16707 Alpha occ. eigenvalues -- -10.16252 -0.95903 -0.88660 -0.77611 -0.77061 Alpha occ. eigenvalues -- -0.74652 -0.69144 -0.67266 -0.64664 -0.59796 Alpha occ. eigenvalues -- -0.54367 -0.51049 -0.49314 -0.48893 -0.46972 Alpha occ. eigenvalues -- -0.44904 -0.42509 -0.41400 -0.40842 -0.40171 Alpha occ. eigenvalues -- -0.39615 -0.39031 -0.38102 -0.37618 -0.35238 Alpha occ. eigenvalues -- -0.34730 -0.34433 -0.33637 -0.33129 -0.30579 Alpha occ. eigenvalues -- -0.29537 -0.24857 Alpha virt. eigenvalues -- -0.11254 -0.00587 0.00885 0.01111 0.01980 Alpha virt. eigenvalues -- 0.02955 0.03740 0.04149 0.04307 0.05040 Alpha virt. eigenvalues -- 0.06490 0.06740 0.06887 0.07193 0.07456 Alpha virt. eigenvalues -- 0.07989 0.08727 0.08886 0.09910 0.11075 Alpha virt. eigenvalues -- 0.11350 0.12228 0.12468 0.12782 0.13093 Alpha virt. eigenvalues -- 0.13519 0.13922 0.14567 0.15467 0.15872 Alpha virt. eigenvalues -- 0.16187 0.16259 0.16990 0.17246 0.17431 Alpha virt. eigenvalues -- 0.18102 0.18512 0.18908 0.19696 0.19990 Alpha virt. eigenvalues -- 0.20478 0.20920 0.21608 0.22262 0.22284 Alpha virt. eigenvalues -- 0.22736 0.23452 0.24065 0.24473 0.24830 Alpha virt. eigenvalues -- 0.25528 0.25566 0.26377 0.26613 0.27141 Alpha virt. eigenvalues -- 0.27557 0.28312 0.28893 0.29593 0.29829 Alpha virt. eigenvalues -- 0.30200 0.31038 0.31677 0.32050 0.32706 Alpha virt. eigenvalues -- 0.33139 0.35121 0.35855 0.36976 0.37035 Alpha virt. eigenvalues -- 0.38664 0.39885 0.40587 0.43332 0.44098 Alpha virt. eigenvalues -- 0.45474 0.46740 0.47719 0.48784 0.49229 Alpha virt. eigenvalues -- 0.50106 0.50324 0.52359 0.53302 0.54010 Alpha virt. eigenvalues -- 0.54993 0.55559 0.56287 0.57549 0.57994 Alpha virt. eigenvalues -- 0.58523 0.58868 0.59528 0.60474 0.61281 Alpha virt. eigenvalues -- 0.62750 0.63055 0.63517 0.64214 0.64399 Alpha virt. eigenvalues -- 0.64890 0.65840 0.66003 0.66648 0.66937 Alpha virt. eigenvalues -- 0.67990 0.68841 0.69515 0.70141 0.70667 Alpha virt. eigenvalues -- 0.71471 0.72046 0.72719 0.73925 0.74997 Alpha virt. eigenvalues -- 0.76141 0.76919 0.77496 0.78850 0.81191 Alpha virt. eigenvalues -- 0.83356 0.83814 0.86062 0.87779 0.88751 Alpha virt. eigenvalues -- 0.90804 0.92061 0.95105 0.97813 0.98619 Alpha virt. eigenvalues -- 1.01018 1.01983 1.02627 1.04764 1.07111 Alpha virt. eigenvalues -- 1.07906 1.11456 1.11944 1.13441 1.14013 Alpha virt. eigenvalues -- 1.14798 1.15785 1.16342 1.17038 1.18301 Alpha virt. eigenvalues -- 1.20494 1.21437 1.22654 1.23420 1.24176 Alpha virt. eigenvalues -- 1.24698 1.26224 1.27161 1.28659 1.28906 Alpha virt. eigenvalues -- 1.30003 1.30723 1.32957 1.33833 1.34720 Alpha virt. eigenvalues -- 1.35221 1.36239 1.37980 1.39050 1.39869 Alpha virt. eigenvalues -- 1.41280 1.42711 1.43235 1.45094 1.45662 Alpha virt. eigenvalues -- 1.46588 1.48115 1.48904 1.50030 1.50507 Alpha virt. eigenvalues -- 1.53662 1.55653 1.56748 1.59831 1.61729 Alpha virt. eigenvalues -- 1.65349 1.67775 1.69335 1.69767 1.72106 Alpha virt. eigenvalues -- 1.75843 1.78753 1.79572 1.81507 1.82990 Alpha virt. eigenvalues -- 1.85786 1.87212 1.87703 1.89308 1.89479 Alpha virt. eigenvalues -- 1.91286 1.93772 1.95331 1.97098 1.98185 Alpha virt. eigenvalues -- 2.01701 2.03740 2.06745 2.07021 2.08234 Alpha virt. eigenvalues -- 2.10771 2.16238 2.17964 2.21015 2.24798 Alpha virt. eigenvalues -- 2.25449 2.26505 2.27399 2.28704 2.29550 Alpha virt. eigenvalues -- 2.30911 2.33689 2.34024 2.35621 2.38128 Alpha virt. eigenvalues -- 2.38914 2.39163 2.39748 2.40587 2.41517 Alpha virt. eigenvalues -- 2.42557 2.43412 2.44152 2.47041 2.48626 Alpha virt. eigenvalues -- 2.49444 2.49985 2.51972 2.53105 2.60339 Alpha virt. eigenvalues -- 2.64688 2.71482 2.73643 2.74055 2.78497 Alpha virt. eigenvalues -- 2.80109 2.80701 2.83032 2.84300 2.85648 Alpha virt. eigenvalues -- 2.86864 2.87630 2.90825 2.91745 2.93462 Alpha virt. eigenvalues -- 2.95970 2.96509 2.99657 3.00487 3.04031 Alpha virt. eigenvalues -- 3.08467 3.13152 3.14951 3.16998 3.18322 Alpha virt. eigenvalues -- 3.22714 3.23419 3.25759 3.27351 3.29072 Alpha virt. eigenvalues -- 3.30001 3.35142 3.36668 3.37878 3.39723 Alpha virt. eigenvalues -- 3.42346 3.47389 3.48590 3.49911 3.50588 Alpha virt. eigenvalues -- 3.52135 3.54514 3.55345 3.56429 3.56721 Alpha virt. eigenvalues -- 3.59509 3.59633 3.61334 3.64305 3.64462 Alpha virt. eigenvalues -- 3.66187 3.66735 3.67850 3.68390 3.68732 Alpha virt. eigenvalues -- 3.70604 3.71129 3.72024 3.73214 3.73795 Alpha virt. eigenvalues -- 3.75905 3.77234 3.78050 3.78798 3.80504 Alpha virt. eigenvalues -- 3.83539 3.87079 3.91031 3.91425 3.93375 Alpha virt. eigenvalues -- 3.95624 3.97836 4.03737 4.05652 4.10480 Alpha virt. eigenvalues -- 4.12183 4.14176 4.16556 4.20289 4.22489 Alpha virt. eigenvalues -- 4.23875 4.25229 4.26453 4.29114 4.31321 Alpha virt. eigenvalues -- 4.33382 4.34157 4.35920 4.38923 4.43696 Alpha virt. eigenvalues -- 4.46911 4.48375 4.51658 4.56216 4.60219 Alpha virt. eigenvalues -- 4.62702 4.70337 5.14627 5.18650 5.58708 Alpha virt. eigenvalues -- 6.83368 6.85539 7.03813 7.09344 7.33771 Alpha virt. eigenvalues -- 23.77456 23.84156 23.91042 23.97327 24.02691 Alpha virt. eigenvalues -- 24.04581 24.05850 24.10555 24.17603 24.26698 Alpha virt. eigenvalues -- 49.99687 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.131690 -0.741191 0.513285 -0.273213 0.209865 -0.709621 2 C -0.741191 7.266541 -1.358020 0.633801 -0.282668 1.108661 3 C 0.513285 -1.358020 8.744927 -0.829101 0.275175 -0.072534 4 C -0.273213 0.633801 -0.829101 6.097235 -0.480876 0.464300 5 C 0.209865 -0.282668 0.275175 -0.480876 6.236391 -0.597235 6 C -0.709621 1.108661 -0.072534 0.464300 -0.597235 7.948784 7 C 0.660765 -0.714829 -1.489732 0.010974 0.680317 -2.282226 8 C -0.163712 0.006023 -0.025469 0.143299 -0.144420 0.331480 9 H -0.006246 -0.001802 -0.015586 -0.025225 0.021494 -0.032034 10 H -0.001348 0.005016 -0.026173 0.003232 0.002049 0.032098 11 H 0.001875 0.001609 0.037965 0.000595 0.001909 -0.023026 12 C 0.059941 -0.138135 0.068613 -0.135472 -0.066885 -0.180867 13 H 0.000797 -0.000348 0.041527 -0.001927 0.003044 -0.017952 14 H 0.000978 0.003268 -0.017200 0.004627 -0.002816 0.038743 15 H 0.006442 -0.001230 -0.022773 -0.000661 -0.006581 -0.041401 16 H -0.032000 -0.004029 0.016292 -0.004378 -0.027904 0.397784 17 H 0.022831 -0.004707 0.020523 -0.049437 0.381037 -0.019140 18 H -0.000449 -0.028378 0.033547 -0.035243 0.469285 -0.102284 19 O -0.020676 -0.070640 0.094055 0.505323 -0.124103 0.087886 20 C -0.177298 0.087267 -0.609718 -0.078854 -0.175554 -0.097677 21 H 0.000124 0.013319 -0.026563 -0.021592 0.002257 -0.006009 22 H -0.007011 0.002536 -0.042902 -0.016463 -0.005234 0.007426 23 H 0.003991 -0.035470 0.009868 0.017915 0.002859 -0.008421 24 H -0.077379 0.527602 -0.126203 0.007401 -0.004259 0.044257 25 H -0.015107 0.365512 -0.001615 0.019551 -0.004759 -0.000719 26 H 0.375646 0.007895 -0.050079 0.003411 0.017578 -0.015903 27 H 0.511230 -0.109300 0.044721 -0.001021 -0.011636 -0.100181 7 8 9 10 11 12 1 C 0.660765 -0.163712 -0.006246 -0.001348 0.001875 0.059941 2 C -0.714829 0.006023 -0.001802 0.005016 0.001609 -0.138135 3 C -1.489732 -0.025469 -0.015586 -0.026173 0.037965 0.068613 4 C 0.010974 0.143299 -0.025225 0.003232 0.000595 -0.135472 5 C 0.680317 -0.144420 0.021494 0.002049 0.001909 -0.066885 6 C -2.282226 0.331480 -0.032034 0.032098 -0.023026 -0.180867 7 C 9.284892 -0.369110 0.003899 0.008290 -0.023062 0.158799 8 C -0.369110 5.907522 0.388122 0.399631 0.398007 -0.484619 9 H 0.003899 0.388122 0.558686 -0.029834 -0.028922 0.037593 10 H 0.008290 0.399631 -0.029834 0.547935 -0.029886 -0.028139 11 H -0.023062 0.398007 -0.028922 -0.029886 0.555504 -0.024030 12 C 0.158799 -0.484619 0.037593 -0.028139 -0.024030 5.870002 13 H -0.015502 -0.023357 0.000167 0.000047 0.002339 0.384496 14 H -0.004123 -0.027944 0.000296 0.001618 -0.000196 0.394721 15 H 0.016338 0.042697 -0.000565 0.000147 0.000220 0.384833 16 H 0.010645 -0.012995 -0.000299 -0.000425 0.002329 -0.002591 17 H -0.032814 -0.006599 -0.003009 0.000300 0.000737 0.008100 18 H 0.038343 -0.007439 0.000140 -0.000004 -0.000115 0.003196 19 O -0.064848 0.012978 0.000429 0.000087 0.000048 -0.009267 20 C -0.073946 0.068285 0.010623 -0.019153 -0.003080 0.144539 21 H -0.009145 0.008757 -0.000228 -0.000262 -0.000081 -0.004947 22 H 0.014396 0.001235 -0.000022 -0.000028 0.000028 -0.000633 23 H -0.014618 -0.001053 0.000123 0.000193 -0.000065 0.004950 24 H 0.024372 0.002608 0.000008 -0.000007 0.000022 -0.005190 25 H -0.022957 0.009378 0.000010 0.000038 0.000000 -0.015743 26 H 0.006006 0.002866 0.000033 -0.000004 0.000025 -0.005182 27 H 0.025921 0.003914 0.000005 0.000023 -0.000023 -0.005674 13 14 15 16 17 18 1 C 0.000797 0.000978 0.006442 -0.032000 0.022831 -0.000449 2 C -0.000348 0.003268 -0.001230 -0.004029 -0.004707 -0.028378 3 C 0.041527 -0.017200 -0.022773 0.016292 0.020523 0.033547 4 C -0.001927 0.004627 -0.000661 -0.004378 -0.049437 -0.035243 5 C 0.003044 -0.002816 -0.006581 -0.027904 0.381037 0.469285 6 C -0.017952 0.038743 -0.041401 0.397784 -0.019140 -0.102284 7 C -0.015502 -0.004123 0.016338 0.010645 -0.032814 0.038343 8 C -0.023357 -0.027944 0.042697 -0.012995 -0.006599 -0.007439 9 H 0.000167 0.000296 -0.000565 -0.000299 -0.003009 0.000140 10 H 0.000047 0.001618 0.000147 -0.000425 0.000300 -0.000004 11 H 0.002339 -0.000196 0.000220 0.002329 0.000737 -0.000115 12 C 0.384496 0.394721 0.384833 -0.002591 0.008100 0.003196 13 H 0.558599 -0.029514 -0.030028 0.002544 0.000048 -0.000024 14 H -0.029514 0.552560 -0.031047 -0.000436 0.000002 0.000020 15 H -0.030028 -0.031047 0.555264 -0.000025 0.000023 0.000009 16 H 0.002544 -0.000436 -0.000025 0.585833 -0.008242 0.000701 17 H 0.000048 0.000002 0.000023 -0.008242 0.581894 -0.034362 18 H -0.000024 0.000020 0.000009 0.000701 -0.034362 0.531871 19 O 0.000014 -0.000044 -0.000096 -0.000275 0.005548 -0.014140 20 C -0.002692 -0.016402 0.008939 0.004775 0.009007 0.000572 21 H -0.000078 0.000030 0.000055 -0.000003 0.000025 -0.000018 22 H 0.000027 -0.000016 -0.000051 0.000027 0.000010 -0.000007 23 H -0.000052 -0.000719 -0.000549 -0.000011 0.000016 0.000024 24 H 0.000016 0.000006 0.000182 -0.000083 -0.000120 0.000140 25 H 0.000220 -0.000048 -0.004535 -0.000344 0.000137 0.000041 26 H 0.000292 0.000405 -0.002966 -0.005461 -0.000529 0.000262 27 H -0.000093 -0.000012 0.000034 -0.000240 0.000424 0.003496 19 20 21 22 23 24 1 C -0.020676 -0.177298 0.000124 -0.007011 0.003991 -0.077379 2 C -0.070640 0.087267 0.013319 0.002536 -0.035470 0.527602 3 C 0.094055 -0.609718 -0.026563 -0.042902 0.009868 -0.126203 4 C 0.505323 -0.078854 -0.021592 -0.016463 0.017915 0.007401 5 C -0.124103 -0.175554 0.002257 -0.005234 0.002859 -0.004259 6 C 0.087886 -0.097677 -0.006009 0.007426 -0.008421 0.044257 7 C -0.064848 -0.073946 -0.009145 0.014396 -0.014618 0.024372 8 C 0.012978 0.068285 0.008757 0.001235 -0.001053 0.002608 9 H 0.000429 0.010623 -0.000228 -0.000022 0.000123 0.000008 10 H 0.000087 -0.019153 -0.000262 -0.000028 0.000193 -0.000007 11 H 0.000048 -0.003080 -0.000081 0.000028 -0.000065 0.000022 12 C -0.009267 0.144539 -0.004947 -0.000633 0.004950 -0.005190 13 H 0.000014 -0.002692 -0.000078 0.000027 -0.000052 0.000016 14 H -0.000044 -0.016402 0.000030 -0.000016 -0.000719 0.000006 15 H -0.000096 0.008939 0.000055 -0.000051 -0.000549 0.000182 16 H -0.000275 0.004775 -0.000003 0.000027 -0.000011 -0.000083 17 H 0.005548 0.009007 0.000025 0.000010 0.000016 -0.000120 18 H -0.014140 0.000572 -0.000018 -0.000007 0.000024 0.000140 19 O 8.101864 -0.056149 0.001610 0.001044 -0.000695 -0.006060 20 C -0.056149 6.110851 0.417539 0.425079 0.390828 -0.016974 21 H 0.001610 0.417539 0.562242 -0.026993 -0.032483 -0.000287 22 H 0.001044 0.425079 -0.026993 0.515657 -0.029420 0.001932 23 H -0.000695 0.390828 -0.032483 -0.029420 0.563364 0.000594 24 H -0.006060 -0.016974 -0.000287 0.001932 0.000594 0.533494 25 H 0.001349 0.012238 0.000037 0.000050 0.002252 -0.040723 26 H -0.000425 0.003612 0.000016 0.000015 0.000062 0.005737 27 H -0.001065 0.000229 0.000019 -0.000018 -0.000017 -0.010662 25 26 27 1 C -0.015107 0.375646 0.511230 2 C 0.365512 0.007895 -0.109300 3 C -0.001615 -0.050079 0.044721 4 C 0.019551 0.003411 -0.001021 5 C -0.004759 0.017578 -0.011636 6 C -0.000719 -0.015903 -0.100181 7 C -0.022957 0.006006 0.025921 8 C 0.009378 0.002866 0.003914 9 H 0.000010 0.000033 0.000005 10 H 0.000038 -0.000004 0.000023 11 H 0.000000 0.000025 -0.000023 12 C -0.015743 -0.005182 -0.005674 13 H 0.000220 0.000292 -0.000093 14 H -0.000048 0.000405 -0.000012 15 H -0.004535 -0.002966 0.000034 16 H -0.000344 -0.005461 -0.000240 17 H 0.000137 -0.000529 0.000424 18 H 0.000041 0.000262 0.003496 19 O 0.001349 -0.000425 -0.001065 20 C 0.012238 0.003612 0.000229 21 H 0.000037 0.000016 0.000019 22 H 0.000050 0.000015 -0.000018 23 H 0.002252 0.000062 -0.000017 24 H -0.040723 0.005737 -0.010662 25 H 0.603326 -0.018523 0.005343 26 H -0.018523 0.610035 -0.044026 27 H 0.005343 -0.044026 0.583117 Mulliken charges: 1 1 C -0.274208 2 C -0.538305 3 C 0.813168 4 C 0.041799 5 C -0.368330 6 C -0.154189 7 C 0.172952 8 C -0.460084 9 H 0.122141 10 H 0.134559 11 H 0.129274 12 C -0.412411 13 H 0.127390 14 H 0.133244 15 H 0.127325 16 H 0.078810 17 H 0.128296 18 H 0.140814 19 O -0.443751 20 C -0.366885 21 H 0.122660 22 H 0.159337 23 H 0.126534 24 H 0.139576 25 H 0.105591 26 H 0.109201 27 H 0.105491 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059516 2 C -0.293138 3 C 0.813168 4 C 0.041799 5 C -0.099220 6 C -0.075379 7 C 0.172952 8 C -0.074110 12 C -0.024452 19 O -0.443751 20 C 0.041646 Electronic spatial extent (au): = 1493.9506 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5643 Y= -1.1315 Z= -0.1261 Tot= 3.7417 Quadrupole moment (field-independent basis, Debye-Ang): XX= -80.7181 YY= -67.8925 ZZ= -67.3013 XY= -2.5585 XZ= -1.6817 YZ= -0.7187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7474 YY= 4.0781 ZZ= 4.6694 XY= -2.5585 XZ= -1.6817 YZ= -0.7187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.5841 YYY= -1.9737 ZZZ= 0.5306 XYY= 1.8534 XXY= -8.2485 XXZ= -6.3241 XZZ= 2.8579 YZZ= -0.5469 YYZ= 1.2848 XYZ= -0.6107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -971.3654 YYYY= -644.0149 ZZZZ= -543.4960 XXXY= -12.2001 XXXZ= -25.6531 YYYX= -2.3313 YYYZ= -1.1193 ZZZX= 7.0678 ZZZY= -3.6683 XXYY= -245.7307 XXZZ= -239.3848 YYZZ= -198.5844 XXYZ= -3.5994 YYXZ= -1.2027 ZZXY= 1.4098 N-N= 6.823799527443D+02 E-N=-2.447110626495D+03 KE= 4.634270038543D+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 -0.001316043 0.001375567 0.000349894 2 6 -0.004114876 0.008109268 -0.004875998 3 6 0.036077525 -0.015667326 0.016011745 4 6 -0.177551548 0.088024388 0.026040837 5 6 0.025596128 0.012535011 0.001654030 6 6 0.000496931 -0.004631102 0.007708254 7 6 0.000382825 -0.004855619 0.000464230 8 6 -0.001414775 -0.000175323 0.001136579 9 1 0.000086138 0.001673171 0.000983127 10 1 -0.000191325 0.000415421 -0.000245794 11 1 -0.000034782 0.000382897 -0.000021848 12 6 -0.000332970 -0.000228961 -0.000625815 13 1 -0.000160536 -0.000030947 0.000051277 14 1 -0.000066187 0.000354027 -0.000172716 15 1 0.000010614 -0.000214412 -0.000028298 16 1 0.001726699 0.002101114 0.000376685 17 1 0.000378327 -0.001455125 -0.003792216 18 1 0.003758783 0.001990642 0.005558345 19 8 0.112449370 -0.085330401 -0.052249508 20 6 -0.000376189 -0.001913844 0.002608799 21 1 -0.000881807 -0.000133063 -0.000293498 22 1 0.000345841 0.000380159 -0.001120798 23 1 -0.000028858 0.000046109 -0.000355483 24 1 0.001209127 -0.001091345 0.000294027 25 1 0.003403053 -0.001614841 0.000452067 26 1 0.000541556 0.000170190 -0.000204800 27 1 0.000006977 -0.000215656 0.000296878 ------------------------------------------------------------------- Cartesian Forces: Max 0.177551548 RMS 0.028448151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145745083 RMS 0.011904800 Search for a local minimum. Step number 1 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00257 0.00285 0.00302 0.00502 0.00700 Eigenvalues --- 0.01752 0.02248 0.02638 0.02997 0.03705 Eigenvalues --- 0.03817 0.04143 0.04277 0.04519 0.04644 Eigenvalues --- 0.05092 0.05159 0.05191 0.05228 0.05510 Eigenvalues --- 0.05574 0.05591 0.05657 0.05667 0.05955 Eigenvalues --- 0.06716 0.06797 0.06915 0.07618 0.07926 Eigenvalues --- 0.08046 0.09028 0.09231 0.10621 0.11278 Eigenvalues --- 0.12303 0.13780 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17681 0.20637 0.23041 0.24428 Eigenvalues --- 0.25714 0.26360 0.26818 0.27828 0.27932 Eigenvalues --- 0.28652 0.28843 0.30375 0.34368 0.34375 Eigenvalues --- 0.34387 0.34436 0.34437 0.34466 0.34522 Eigenvalues --- 0.34580 0.34602 0.34606 0.34635 0.34642 Eigenvalues --- 0.34659 0.34932 0.34990 0.34996 0.40810 RFO step: Lambda=-7.44798228D-02 EMin= 2.56699776D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.02788205 RMS(Int)= 0.00592703 Iteration 2 RMS(Cart)= 0.00576835 RMS(Int)= 0.00134855 Iteration 3 RMS(Cart)= 0.00004458 RMS(Int)= 0.00134761 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00134761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94224 0.00168 0.00000 0.00708 0.00650 2.94875 R2 2.91675 0.00143 0.00000 0.00442 0.00422 2.92097 R3 2.06232 -0.00030 0.00000 -0.00057 -0.00057 2.06174 R4 2.06272 -0.00029 0.00000 -0.00055 -0.00055 2.06217 R5 2.93334 0.00074 0.00000 0.00196 0.00187 2.93522 R6 2.05682 -0.00132 0.00000 -0.00249 -0.00249 2.05433 R7 2.06259 -0.00005 0.00000 -0.00010 -0.00010 2.06250 R8 2.92762 -0.00313 0.00000 -0.00924 -0.00725 2.92038 R9 2.97558 -0.00482 0.00000 -0.00831 -0.00831 2.96727 R10 2.87222 0.00107 0.00000 0.00225 0.00225 2.87448 R11 2.94359 -0.01222 0.00000 -0.03507 -0.03367 2.90992 R12 2.70468 -0.14575 0.00000 -0.24129 -0.24129 2.46339 R13 2.91666 0.00636 0.00000 0.01333 0.01198 2.92864 R14 2.06320 0.00152 0.00000 0.00288 0.00288 2.06608 R15 2.06326 -0.00268 0.00000 -0.00509 -0.00509 2.05818 R16 2.94670 0.00186 0.00000 0.00622 0.00507 2.95177 R17 2.06362 -0.00057 0.00000 -0.00108 -0.00108 2.06254 R18 2.90734 -0.00164 0.00000 -0.00364 -0.00364 2.90370 R19 2.90331 0.00029 0.00000 0.00065 0.00065 2.90396 R20 2.05785 0.00153 0.00000 0.00289 0.00289 2.06074 R21 2.06601 -0.00047 0.00000 -0.00089 -0.00089 2.06512 R22 2.06683 -0.00018 0.00000 -0.00035 -0.00035 2.06647 R23 2.06714 -0.00008 0.00000 -0.00015 -0.00015 2.06699 R24 2.06598 -0.00034 0.00000 -0.00065 -0.00065 2.06534 R25 2.05691 0.00001 0.00000 0.00001 0.00001 2.05692 R26 2.06702 -0.00092 0.00000 -0.00176 -0.00176 2.06526 R27 2.06458 -0.00063 0.00000 -0.00120 -0.00120 2.06339 R28 2.06551 -0.00010 0.00000 -0.00019 -0.00019 2.06533 A1 1.79444 -0.00121 0.00000 -0.00089 -0.00112 1.79333 A2 1.95025 -0.00014 0.00000 -0.00275 -0.00239 1.94785 A3 1.96149 0.00097 0.00000 0.00384 0.00360 1.96508 A4 1.94778 0.00033 0.00000 -0.00282 -0.00299 1.94479 A5 1.94441 0.00024 0.00000 0.00232 0.00261 1.94702 A6 1.86725 -0.00017 0.00000 0.00026 0.00023 1.86748 A7 1.81620 -0.00000 0.00000 0.00038 0.00030 1.81650 A8 1.96630 -0.00013 0.00000 0.00010 0.00025 1.96656 A9 1.95001 0.00147 0.00000 0.00699 0.00687 1.95688 A10 1.93563 0.00061 0.00000 -0.00015 -0.00034 1.93529 A11 1.92527 -0.00281 0.00000 -0.01263 -0.01238 1.91289 A12 1.87137 0.00074 0.00000 0.00464 0.00459 1.87596 A13 1.86005 -0.00828 0.00000 -0.04242 -0.04204 1.81801 A14 1.77817 0.00115 0.00000 0.00006 0.00005 1.77822 A15 1.99225 0.00225 0.00000 0.01338 0.01341 2.00566 A16 1.76340 -0.00156 0.00000 -0.00699 -0.00672 1.75668 A17 1.98197 0.00688 0.00000 0.02985 0.02943 2.01141 A18 2.05982 -0.00207 0.00000 -0.00265 -0.00299 2.05683 A19 1.80953 0.01227 0.00000 0.05383 0.05083 1.86036 A20 1.92431 0.01715 0.00000 0.10907 0.09998 2.02430 A21 1.99842 0.00469 0.00000 0.06182 0.04913 2.04755 A22 1.80101 -0.00846 0.00000 -0.03810 -0.03707 1.76395 A23 1.94736 0.00920 0.00000 0.03898 0.03811 1.98546 A24 1.92766 -0.00515 0.00000 -0.02562 -0.02493 1.90273 A25 1.95941 -0.00413 0.00000 -0.01550 -0.01493 1.94448 A26 1.95271 0.01049 0.00000 0.04272 0.04160 1.99431 A27 1.87653 -0.00182 0.00000 -0.00248 -0.00224 1.87428 A28 1.86626 0.00224 0.00000 0.01530 0.01492 1.88118 A29 1.79322 -0.00011 0.00000 -0.00295 -0.00247 1.79074 A30 1.99122 0.00168 0.00000 0.01092 0.01070 2.00192 A31 1.78876 0.00132 0.00000 0.00815 0.00737 1.79613 A32 1.99023 -0.00348 0.00000 -0.02042 -0.01982 1.97042 A33 2.01154 -0.00121 0.00000 -0.00839 -0.00832 2.00322 A34 1.62627 0.00047 0.00000 0.00426 0.00392 1.63018 A35 2.00920 -0.00141 0.00000 -0.00969 -0.00980 1.99940 A36 1.99076 0.00005 0.00000 0.00164 0.00195 1.99271 A37 1.98860 -0.00214 0.00000 -0.00831 -0.00809 1.98051 A38 1.98873 0.00146 0.00000 0.00500 0.00498 1.99371 A39 1.85944 0.00134 0.00000 0.00615 0.00604 1.86548 A40 1.99412 -0.00107 0.00000 -0.00403 -0.00403 1.99008 A41 1.93083 0.00004 0.00000 -0.00010 -0.00011 1.93072 A42 1.91796 0.00040 0.00000 0.00196 0.00196 1.91993 A43 1.87575 0.00007 0.00000 -0.00083 -0.00083 1.87492 A44 1.87131 0.00050 0.00000 0.00206 0.00206 1.87338 A45 1.86872 0.00014 0.00000 0.00126 0.00126 1.86998 A46 1.91962 0.00015 0.00000 0.00056 0.00056 1.92018 A47 1.93016 -0.00038 0.00000 -0.00135 -0.00135 1.92880 A48 1.98697 0.00033 0.00000 0.00115 0.00115 1.98812 A49 1.86958 0.00010 0.00000 0.00030 0.00030 1.86987 A50 1.87662 -0.00022 0.00000 -0.00063 -0.00063 1.87599 A51 1.87632 0.00000 0.00000 -0.00006 -0.00006 1.87626 A52 1.94905 0.00016 0.00000 0.00049 0.00049 1.94954 A53 1.92710 -0.00127 0.00000 -0.00444 -0.00444 1.92266 A54 1.94450 -0.00021 0.00000 -0.00054 -0.00054 1.94397 A55 1.87690 0.00044 0.00000 0.00117 0.00117 1.87807 A56 1.88401 0.00013 0.00000 0.00064 0.00064 1.88465 A57 1.87940 0.00083 0.00000 0.00293 0.00293 1.88233 D1 -0.02229 -0.00121 0.00000 -0.00037 -0.00001 -0.02230 D2 2.07574 -0.00054 0.00000 -0.00026 -0.00010 2.07564 D3 -2.09943 0.00139 0.00000 0.01089 0.01108 -2.08835 D4 2.06879 -0.00161 0.00000 -0.00558 -0.00536 2.06343 D5 -2.11636 -0.00094 0.00000 -0.00547 -0.00545 -2.12181 D6 -0.00835 0.00099 0.00000 0.00567 0.00573 -0.00262 D7 -2.11493 -0.00124 0.00000 -0.00451 -0.00425 -2.11918 D8 -0.01690 -0.00057 0.00000 -0.00440 -0.00434 -0.02124 D9 2.09111 0.00136 0.00000 0.00675 0.00684 2.09795 D10 -1.23749 -0.00227 0.00000 -0.01604 -0.01526 -1.25274 D11 0.63861 -0.00011 0.00000 -0.00316 -0.00311 0.63551 D12 2.82842 -0.00069 0.00000 -0.00921 -0.00889 2.81953 D13 2.95290 -0.00155 0.00000 -0.01087 -0.01033 2.94258 D14 -1.45418 0.00061 0.00000 0.00201 0.00182 -1.45236 D15 0.73562 0.00003 0.00000 -0.00405 -0.00396 0.73167 D16 0.86694 -0.00171 0.00000 -0.01087 -0.01036 0.85658 D17 2.74304 0.00044 0.00000 0.00201 0.00179 2.74482 D18 -1.35035 -0.00014 0.00000 -0.00405 -0.00399 -1.35434 D19 1.24917 -0.00336 0.00000 -0.02057 -0.01997 1.22921 D20 -0.59159 0.00041 0.00000 -0.00024 -0.00052 -0.59210 D21 -2.83164 0.00075 0.00000 -0.00528 -0.00524 -2.83688 D22 -0.86943 -0.00352 0.00000 -0.02084 -0.02027 -0.88969 D23 -2.71019 0.00024 0.00000 -0.00051 -0.00082 -2.71100 D24 1.33294 0.00059 0.00000 -0.00555 -0.00554 1.32740 D25 -2.94006 -0.00304 0.00000 -0.01846 -0.01791 -2.95797 D26 1.50236 0.00072 0.00000 0.00187 0.00154 1.50391 D27 -0.73769 0.00107 0.00000 -0.00317 -0.00318 -0.74087 D28 -1.21000 -0.00740 0.00000 -0.04568 -0.04870 -1.25870 D29 0.93689 0.01462 0.00000 0.11790 0.12009 1.05698 D30 0.64136 -0.00911 0.00000 -0.06043 -0.06253 0.57883 D31 2.78825 0.01290 0.00000 0.10316 0.10626 2.89451 D32 2.86464 -0.00877 0.00000 -0.05130 -0.05367 2.81097 D33 -1.27165 0.01325 0.00000 0.11228 0.11511 -1.15654 D34 0.94202 -0.00025 0.00000 0.00080 0.00092 0.94294 D35 3.00762 -0.00289 0.00000 -0.00942 -0.00922 2.99839 D36 -1.11804 -0.00218 0.00000 -0.00766 -0.00745 -1.12549 D37 -0.97357 0.00866 0.00000 0.04781 0.04728 -0.92629 D38 1.09203 0.00601 0.00000 0.03760 0.03714 1.12916 D39 -3.03363 0.00673 0.00000 0.03936 0.03891 -2.99472 D40 3.13832 0.00229 0.00000 0.01657 0.01653 -3.12834 D41 -1.07927 -0.00035 0.00000 0.00636 0.00638 -1.07289 D42 1.07826 0.00036 0.00000 0.00812 0.00815 1.08641 D43 3.12009 0.00189 0.00000 0.01012 0.00998 3.13006 D44 -1.07573 0.00170 0.00000 0.00894 0.00880 -1.06693 D45 1.01182 0.00177 0.00000 0.00933 0.00919 1.02101 D46 -1.02604 -0.00197 0.00000 -0.01263 -0.01255 -1.03859 D47 1.06133 -0.00217 0.00000 -0.01380 -0.01373 1.04760 D48 -3.13430 -0.00210 0.00000 -0.01341 -0.01334 3.13554 D49 1.03243 0.00002 0.00000 0.00060 0.00067 1.03309 D50 3.11979 -0.00018 0.00000 -0.00057 -0.00051 3.11929 D51 -1.07584 -0.00011 0.00000 -0.00018 -0.00012 -1.07596 D52 -0.02934 0.01004 0.00000 0.06404 0.06530 0.03596 D53 -2.13669 0.01536 0.00000 0.08551 0.08689 -2.04980 D54 2.06033 0.01508 0.00000 0.08025 0.08200 2.14234 D55 -2.12661 -0.02178 0.00000 -0.13958 -0.14029 -2.26690 D56 2.04924 -0.01646 0.00000 -0.11811 -0.11871 1.93053 D57 -0.03693 -0.01674 0.00000 -0.12338 -0.12359 -0.16052 D58 1.27665 -0.00547 0.00000 -0.04133 -0.04108 1.23556 D59 -0.60260 -0.00660 0.00000 -0.04631 -0.04635 -0.64895 D60 -2.78867 -0.00399 0.00000 -0.02963 -0.02973 -2.81840 D61 -2.90743 -0.00176 0.00000 -0.02593 -0.02531 -2.93274 D62 1.49651 -0.00289 0.00000 -0.03091 -0.03057 1.46594 D63 -0.68956 -0.00028 0.00000 -0.01423 -0.01396 -0.70352 D64 -0.79570 0.00047 0.00000 -0.00951 -0.00898 -0.80468 D65 -2.67495 -0.00066 0.00000 -0.01449 -0.01424 -2.68919 D66 1.42216 0.00195 0.00000 0.00219 0.00238 1.42454 D67 -0.96928 -0.00037 0.00000 0.00000 -0.00010 -0.96938 D68 -3.05194 0.00165 0.00000 0.01133 0.01143 -3.04052 D69 1.09248 0.00038 0.00000 0.00564 0.00574 1.09822 D70 0.96536 0.00244 0.00000 0.01815 0.01757 0.98294 D71 -1.11730 0.00446 0.00000 0.02949 0.02910 -1.08820 D72 3.02712 0.00318 0.00000 0.02379 0.02342 3.05054 D73 3.13739 -0.00168 0.00000 -0.00654 -0.00676 3.13063 D74 1.05473 0.00034 0.00000 0.00480 0.00477 1.05950 D75 -1.08404 -0.00094 0.00000 -0.00090 -0.00091 -1.08495 D76 -0.94615 0.00108 0.00000 0.00609 0.00623 -0.93992 D77 1.17324 0.00044 0.00000 0.00204 0.00219 1.17542 D78 -3.05015 0.00088 0.00000 0.00475 0.00489 -3.04526 D79 0.90337 -0.00049 0.00000 0.00055 0.00047 0.90384 D80 3.02276 -0.00113 0.00000 -0.00350 -0.00358 3.01918 D81 -1.20063 -0.00069 0.00000 -0.00079 -0.00087 -1.20150 D82 3.11149 0.00095 0.00000 0.00599 0.00593 3.11742 D83 -1.05230 0.00031 0.00000 0.00194 0.00188 -1.05042 D84 1.00750 0.00075 0.00000 0.00465 0.00458 1.01208 D85 2.97372 0.00075 0.00000 0.00534 0.00527 2.97900 D86 -1.24799 0.00074 0.00000 0.00523 0.00516 -1.24283 D87 0.86656 0.00069 0.00000 0.00496 0.00489 0.87144 D88 1.13500 -0.00071 0.00000 -0.00382 -0.00368 1.13131 D89 -3.08672 -0.00073 0.00000 -0.00394 -0.00380 -3.09052 D90 -0.97217 -0.00077 0.00000 -0.00421 -0.00407 -0.97624 D91 -1.07306 0.00001 0.00000 -0.00128 -0.00136 -1.07441 D92 0.98842 -0.00001 0.00000 -0.00140 -0.00147 0.98695 D93 3.10296 -0.00005 0.00000 -0.00167 -0.00174 3.10122 Item Value Threshold Converged? Maximum Force 0.145745 0.000450 NO RMS Force 0.011905 0.000300 NO Maximum Displacement 0.265901 0.001800 NO RMS Displacement 0.029476 0.001200 NO Predicted change in Energy=-4.428845D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013264 -0.000887 0.000215 2 6 0 -0.015434 -0.010955 1.560591 3 6 0 1.490637 -0.010593 1.940504 4 6 0 1.977446 1.404674 1.555416 5 6 0 2.023365 1.450375 0.016917 6 6 0 1.494364 0.037730 -0.338579 7 6 0 2.117632 -0.859501 0.777839 8 6 0 3.653946 -0.880793 0.759431 9 1 0 4.111647 0.108994 0.756079 10 1 0 4.041876 -1.417784 1.628567 11 1 0 4.010124 -1.407522 -0.130234 12 6 0 1.650559 -2.323134 0.744747 13 1 0 1.992520 -2.804569 -0.175953 14 1 0 2.081610 -2.881655 1.579460 15 1 0 0.569795 -2.442566 0.794339 16 1 0 1.740574 -0.263730 -1.358266 17 1 0 3.024987 1.615335 -0.389162 18 1 0 1.391925 2.265920 -0.332936 19 8 0 1.391357 2.396061 2.166106 20 6 0 1.790897 -0.433149 3.370559 21 1 0 2.864004 -0.425264 3.577401 22 1 0 1.313996 0.252759 4.073650 23 1 0 1.415008 -1.438585 3.576209 24 1 0 -0.522251 0.852289 1.984556 25 1 0 -0.494871 -0.904082 1.965158 26 1 0 -0.490788 -0.892931 -0.407916 27 1 0 -0.539516 0.860608 -0.414172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560409 0.000000 3 C 2.454900 1.553250 0.000000 4 C 2.890878 2.444504 1.545398 0.000000 5 C 2.500859 2.945355 2.473542 1.539863 0.000000 6 C 1.545709 2.426666 2.279598 2.385188 1.549769 7 C 2.425414 2.425428 1.570210 2.398076 2.433807 8 C 3.846956 3.855233 2.613826 2.944079 2.940147 9 H 4.195032 4.206474 2.878690 2.621552 2.589707 10 H 4.593831 4.294829 2.930241 3.497641 3.859810 11 H 4.264187 4.584147 3.547842 3.857673 3.483739 12 C 2.952197 2.964340 2.608306 3.828915 3.861100 13 H 3.451788 3.853796 3.540845 4.551439 4.259425 14 H 3.896323 3.555118 2.953404 4.287661 4.605585 15 H 2.632942 2.615792 2.841855 4.166770 4.227557 16 H 2.233944 3.415726 3.317896 3.365892 2.215684 17 H 3.463345 3.961125 3.228810 2.218807 1.093325 18 H 2.687743 3.278759 3.218818 2.156492 1.089141 19 O 3.522697 2.852969 2.419242 1.303568 2.431619 20 C 3.847215 2.591730 1.521107 2.589814 3.853391 21 H 4.610317 3.539822 2.176585 2.867591 4.111173 22 H 4.291715 2.855240 2.156587 2.847555 4.288889 23 H 4.110312 2.854296 2.172650 3.533278 4.624364 24 H 2.219140 1.087106 2.190485 2.595722 3.272533 25 H 2.215559 1.091425 2.177423 3.407431 3.959876 26 H 1.091028 2.208814 3.196817 3.902030 3.463023 27 H 1.091252 2.221254 3.228778 3.241972 2.664962 6 7 8 9 10 6 C 0.000000 7 C 1.562010 0.000000 8 C 2.590965 1.536571 0.000000 9 H 2.837873 2.216879 1.090496 0.000000 10 H 3.532421 2.176725 1.092816 1.759874 0.000000 11 H 2.908815 2.169435 1.093531 1.759454 1.759118 12 C 2.602243 1.536709 2.468627 3.460106 2.705401 13 H 2.890202 2.169945 2.708541 3.721322 3.062569 14 H 3.542109 2.175545 2.673600 3.707154 2.447033 15 H 2.879270 2.214083 3.457215 4.365391 3.715032 16 H 1.091448 2.249458 2.920000 3.198650 3.943222 17 H 2.198682 2.882707 2.818778 2.182079 3.782209 18 H 2.230551 3.395399 4.026389 3.638017 4.943623 19 O 3.441770 3.612955 4.223247 3.823457 4.675426 20 C 3.750649 2.647778 3.238723 3.537698 3.011802 21 H 4.174347 2.929706 2.961835 3.130799 2.484035 22 H 4.421146 3.570059 4.212404 4.342095 4.026223 23 H 4.184658 2.942769 3.641182 4.197617 3.270195 24 H 3.182326 3.369773 4.684562 4.851252 5.109913 25 H 3.186105 2.869997 4.320532 4.869106 4.578128 26 H 2.193574 2.865482 4.306003 4.851922 4.996776 27 H 2.195338 3.382322 4.689876 4.854660 5.509356 11 12 13 14 15 11 H 0.000000 12 C 2.677963 0.000000 13 H 2.454498 1.093803 0.000000 14 H 2.969055 1.092930 1.759362 0.000000 15 H 3.709719 1.088474 1.759733 1.759204 0.000000 16 H 2.822619 2.944811 2.813752 3.949692 3.278987 17 H 3.189859 4.322770 4.543897 4.998835 4.888272 18 H 4.515554 4.720987 5.108348 5.534479 4.910854 19 O 5.157360 4.935408 5.735259 5.354893 5.095980 20 C 4.257925 3.238307 4.271070 3.047578 3.487945 21 H 4.003121 3.619156 4.528603 3.261558 4.132594 22 H 5.262916 4.222570 5.278899 4.078574 4.309582 23 H 4.524744 2.975750 4.034619 2.552217 3.075900 24 H 5.488306 4.042468 4.936039 4.570178 3.669503 25 H 4.993906 2.847101 3.792535 3.270751 2.207094 26 H 4.538735 2.821255 3.142449 3.810763 2.229713 27 H 5.091586 4.034320 4.461107 4.984917 3.688092 16 17 18 19 20 16 H 0.000000 17 H 2.473816 0.000000 18 H 2.751725 1.758782 0.000000 19 O 4.429181 3.131721 2.502428 0.000000 20 C 4.732127 4.455869 4.600004 3.100769 0.000000 21 H 5.064484 4.463584 4.969932 3.481425 1.092888 22 H 5.473065 4.969989 4.845296 2.870270 1.091898 23 H 5.082845 5.257625 5.385657 4.085762 1.092925 24 H 4.188118 4.335859 3.321625 2.465377 2.987308 25 H 4.056157 4.927442 4.346279 3.806465 2.724273 26 H 2.505601 4.318845 3.678120 4.580995 4.437833 27 H 2.711874 3.643613 2.389972 3.569834 4.629127 21 22 23 24 25 21 H 0.000000 22 H 1.763095 0.000000 23 H 1.768165 1.765870 0.000000 24 H 3.954241 2.845268 3.396238 0.000000 25 H 3.756413 3.009322 2.555155 1.756691 0.000000 26 H 5.230305 4.965308 4.450061 2.961537 2.373103 27 H 5.400932 4.893417 5.002958 2.398805 2.962656 26 27 26 H 0.000000 27 H 1.754226 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.132523 -1.508230 -1.279242 2 6 0 0.519966 -0.028414 -1.587314 3 6 0 0.216067 0.725125 -0.263528 4 6 0 1.304828 0.227099 0.713622 5 6 0 0.944435 -1.227110 1.069388 6 6 0 -0.318720 -1.442332 0.197664 7 6 0 -1.035397 -0.056514 0.273535 8 6 0 -1.468625 0.331485 1.695795 9 1 0 -0.670840 0.265840 2.436343 10 1 0 -1.850490 1.355211 1.716029 11 1 0 -2.279113 -0.321525 2.031200 12 6 0 -2.280575 0.059323 -0.619542 13 1 0 -3.053043 -0.635142 -0.276881 14 1 0 -2.702674 1.065663 -0.559475 15 1 0 -2.091493 -0.154178 -1.669990 16 1 0 -0.923488 -2.288727 0.528013 17 1 0 0.728224 -1.380459 2.130093 18 1 0 1.781982 -1.873680 0.811138 19 8 0 2.537737 0.470194 0.367020 20 6 0 0.106376 2.236384 -0.397064 21 1 0 -0.119281 2.711389 0.560984 22 1 0 1.049630 2.651769 -0.757575 23 1 0 -0.676357 2.517977 -1.105950 24 1 0 1.565206 0.082043 -1.864931 25 1 0 -0.080268 0.393938 -2.395118 26 1 0 -0.673583 -1.855649 -1.927190 27 1 0 0.968423 -2.196911 -1.412734 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4880484 1.1624155 1.0831010 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 415 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 590 primitive gaussians, 415 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 685.1445405611 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 393 RedAO= T EigKep= 3.50D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262143/Gau-5319.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999765 -0.000529 -0.018385 -0.011461 Ang= -2.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -466.020969801 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0051 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 0.000554570 0.000900836 0.000794494 2 6 -0.001661443 0.004907672 -0.003655771 3 6 0.029781415 -0.014347744 0.006206391 4 6 -0.121164833 0.071837698 0.022076250 5 6 0.021006631 -0.001743411 0.000152303 6 6 0.000207824 -0.002445278 0.001855519 7 6 0.000525552 -0.002619309 -0.000389300 8 6 -0.000116642 -0.000020734 0.001267093 9 1 -0.000116451 0.000133268 0.000996191 10 1 0.000101004 0.000045284 -0.000130158 11 1 0.000131785 0.000300360 -0.000128815 12 6 0.000058917 0.000491344 -0.001564322 13 1 -0.000098609 -0.000152645 0.000018049 14 1 0.000051551 0.000241090 -0.000017049 15 1 -0.000152020 -0.000006560 -0.000025130 16 1 -0.000382075 0.000275621 -0.000155267 17 1 -0.000332751 -0.000896199 -0.000446412 18 1 0.000474250 0.000240908 0.002065848 19 8 0.071380167 -0.058942365 -0.029694262 20 6 -0.001339521 0.001676797 0.000427552 21 1 -0.000413293 0.000014402 -0.000220351 22 1 0.000294514 0.000288078 0.000058027 23 1 -0.000282618 0.000270679 -0.000539622 24 1 -0.000178006 0.000104064 0.000850586 25 1 0.001442280 -0.000800265 -0.000293266 26 1 0.000293331 0.000176432 -0.000114325 27 1 -0.000065529 0.000069978 0.000605748 ------------------------------------------------------------------- Cartesian Forces: Max 0.121164833 RMS 0.019700097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090831131 RMS 0.007534175 Search for a local minimum. Step number 2 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.04D-02 DEPred=-4.43D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-01 DXNew= 5.0454D-01 1.3997D+00 Trust test= 1.14D+00 RLast= 4.67D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00285 0.00301 0.00502 0.00685 Eigenvalues --- 0.01730 0.02092 0.02382 0.03002 0.03700 Eigenvalues --- 0.03838 0.04039 0.04278 0.04366 0.04521 Eigenvalues --- 0.05119 0.05154 0.05187 0.05248 0.05514 Eigenvalues --- 0.05564 0.05593 0.05642 0.05685 0.05967 Eigenvalues --- 0.06703 0.06823 0.06928 0.07641 0.07749 Eigenvalues --- 0.08036 0.09013 0.09242 0.10507 0.11615 Eigenvalues --- 0.12678 0.15694 0.15993 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16023 0.17674 0.20664 0.22908 0.23485 Eigenvalues --- 0.24575 0.25772 0.26824 0.27526 0.27829 Eigenvalues --- 0.28111 0.28679 0.28860 0.30447 0.34368 Eigenvalues --- 0.34375 0.34387 0.34436 0.34437 0.34466 Eigenvalues --- 0.34524 0.34581 0.34604 0.34631 0.34635 Eigenvalues --- 0.34643 0.34659 0.34940 0.34990 0.35022 RFO step: Lambda=-7.63094122D-03 EMin= 2.56665824D-03 Quartic linear search produced a step of 0.94613. Iteration 1 RMS(Cart)= 0.02081153 RMS(Int)= 0.01066014 Iteration 2 RMS(Cart)= 0.01012731 RMS(Int)= 0.00168207 Iteration 3 RMS(Cart)= 0.00007907 RMS(Int)= 0.00167868 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00167868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94875 0.00062 0.00615 -0.00328 0.00276 2.95150 R2 2.92097 -0.00046 0.00399 -0.00780 -0.00372 2.91725 R3 2.06174 -0.00023 -0.00054 -0.00045 -0.00099 2.06076 R4 2.06217 -0.00014 -0.00052 -0.00000 -0.00052 2.06165 R5 2.93522 0.00137 0.00177 0.00610 0.00768 2.94289 R6 2.05433 0.00050 -0.00235 0.00629 0.00394 2.05827 R7 2.06250 -0.00009 -0.00009 -0.00034 -0.00044 2.06206 R8 2.92038 0.00083 -0.00686 0.00526 0.00090 2.92127 R9 2.96727 -0.00158 -0.00786 0.00221 -0.00637 2.96090 R10 2.87448 -0.00123 0.00213 -0.01110 -0.00897 2.86551 R11 2.90992 -0.00264 -0.03185 0.03057 0.00069 2.91061 R12 2.46339 -0.09083 -0.22829 -0.09666 -0.32495 2.13844 R13 2.92864 0.00047 0.01134 -0.00524 0.00460 2.93324 R14 2.06608 -0.00027 0.00273 -0.00567 -0.00294 2.06315 R15 2.05818 -0.00076 -0.00481 0.00313 -0.00168 2.05650 R16 2.95177 -0.00055 0.00480 -0.01120 -0.00840 2.94337 R17 2.06254 -0.00002 -0.00102 0.00146 0.00044 2.06298 R18 2.90370 -0.00003 -0.00344 0.00538 0.00194 2.90564 R19 2.90396 -0.00047 0.00061 -0.00408 -0.00347 2.90049 R20 2.06074 0.00007 0.00274 -0.00378 -0.00105 2.05969 R21 2.06512 -0.00009 -0.00084 0.00079 -0.00005 2.06507 R22 2.06647 0.00000 -0.00033 0.00053 0.00019 2.06667 R23 2.06699 0.00002 -0.00014 0.00033 0.00019 2.06718 R24 2.06534 -0.00012 -0.00061 0.00029 -0.00032 2.06502 R25 2.05692 0.00015 0.00001 0.00081 0.00082 2.05774 R26 2.06526 -0.00045 -0.00167 0.00006 -0.00161 2.06365 R27 2.06339 0.00009 -0.00113 0.00222 0.00109 2.06448 R28 2.06533 -0.00025 -0.00018 -0.00114 -0.00132 2.06401 A1 1.79333 -0.00072 -0.00106 -0.00318 -0.00475 1.78857 A2 1.94785 0.00002 -0.00226 0.00453 0.00281 1.95067 A3 1.96508 0.00023 0.00340 -0.00963 -0.00649 1.95859 A4 1.94479 -0.00025 -0.00283 0.00911 0.00610 1.95089 A5 1.94702 0.00075 0.00247 -0.00294 -0.00003 1.94699 A6 1.86748 -0.00003 0.00021 0.00213 0.00225 1.86973 A7 1.81650 0.00012 0.00029 0.00090 0.00041 1.81691 A8 1.96656 0.00068 0.00024 0.00017 0.00081 1.96736 A9 1.95688 -0.00030 0.00650 -0.01163 -0.00514 1.95174 A10 1.93529 -0.00016 -0.00032 0.00781 0.00741 1.94270 A11 1.91289 -0.00070 -0.01171 0.01208 0.00092 1.91380 A12 1.87596 0.00030 0.00434 -0.00818 -0.00401 1.87194 A13 1.81801 -0.00520 -0.03977 -0.01060 -0.05047 1.76754 A14 1.77822 0.00001 0.00005 0.00650 0.00696 1.78518 A15 2.00566 0.00226 0.01269 -0.00847 0.00434 2.01000 A16 1.75668 0.00197 -0.00635 0.04555 0.04001 1.79669 A17 2.01141 0.00176 0.02785 -0.02743 -0.00061 2.01080 A18 2.05683 -0.00145 -0.00283 0.00149 -0.00231 2.05452 A19 1.86036 0.00068 0.04809 -0.07451 -0.03126 1.82910 A20 2.02430 0.01147 0.09460 -0.00681 0.07616 2.10046 A21 2.04755 0.00638 0.04649 0.03216 0.06249 2.11004 A22 1.76395 -0.00035 -0.03507 0.05958 0.02574 1.78968 A23 1.98546 0.00387 0.03605 -0.01201 0.02377 2.00923 A24 1.90273 -0.00421 -0.02359 -0.00378 -0.02723 1.87550 A25 1.94448 -0.00309 -0.01413 -0.00669 -0.02070 1.92377 A26 1.99431 0.00365 0.03936 -0.03444 0.00386 1.99817 A27 1.87428 0.00027 -0.00212 -0.00190 -0.00371 1.87058 A28 1.88118 0.00014 0.01412 -0.02407 -0.01051 1.87067 A29 1.79074 0.00107 -0.00234 0.00558 0.00393 1.79467 A30 2.00192 0.00081 0.01012 -0.00532 0.00473 2.00666 A31 1.79613 -0.00043 0.00698 -0.01722 -0.01137 1.78477 A32 1.97042 -0.00051 -0.01875 0.03204 0.01415 1.98457 A33 2.00322 -0.00103 -0.00787 0.00402 -0.00394 1.99928 A34 1.63018 0.00033 0.00370 -0.00113 0.00204 1.63222 A35 1.99940 -0.00141 -0.00927 0.00405 -0.00527 1.99413 A36 1.99271 0.00077 0.00184 0.00420 0.00644 1.99915 A37 1.98051 -0.00014 -0.00765 0.01617 0.00865 1.98916 A38 1.99371 -0.00018 0.00472 -0.01631 -0.01137 1.98235 A39 1.86548 0.00054 0.00572 -0.00590 -0.00036 1.86512 A40 1.99008 -0.00038 -0.00382 0.00361 -0.00022 1.98987 A41 1.93072 0.00013 -0.00010 0.00084 0.00074 1.93146 A42 1.91993 0.00035 0.00186 0.00109 0.00295 1.92288 A43 1.87492 -0.00022 -0.00079 -0.00240 -0.00319 1.87173 A44 1.87338 0.00019 0.00195 -0.00027 0.00169 1.87506 A45 1.86998 -0.00007 0.00119 -0.00341 -0.00222 1.86776 A46 1.92018 0.00032 0.00053 0.00299 0.00352 1.92370 A47 1.92880 -0.00035 -0.00128 -0.00171 -0.00299 1.92581 A48 1.98812 -0.00001 0.00109 -0.00252 -0.00143 1.98669 A49 1.86987 0.00003 0.00028 0.00008 0.00036 1.87024 A50 1.87599 -0.00012 -0.00060 0.00024 -0.00036 1.87563 A51 1.87626 0.00014 -0.00006 0.00107 0.00100 1.87727 A52 1.94954 -0.00007 0.00046 -0.00193 -0.00149 1.94805 A53 1.92266 0.00016 -0.00420 0.01132 0.00713 1.92979 A54 1.94397 -0.00079 -0.00051 -0.00871 -0.00922 1.93475 A55 1.87807 -0.00005 0.00111 -0.00183 -0.00073 1.87734 A56 1.88465 0.00044 0.00061 0.00259 0.00318 1.88783 A57 1.88233 0.00036 0.00277 -0.00138 0.00141 1.88374 D1 -0.02230 0.00023 -0.00001 -0.02848 -0.02794 -0.05024 D2 2.07564 0.00048 -0.00009 -0.01838 -0.01828 2.05736 D3 -2.08835 0.00115 0.01048 -0.03753 -0.02670 -2.11505 D4 2.06343 -0.00048 -0.00507 -0.01739 -0.02216 2.04127 D5 -2.12181 -0.00023 -0.00516 -0.00729 -0.01250 -2.13431 D6 -0.00262 0.00044 0.00542 -0.02645 -0.02092 -0.02354 D7 -2.11918 -0.00034 -0.00402 -0.01818 -0.02182 -2.14100 D8 -0.02124 -0.00010 -0.00410 -0.00808 -0.01216 -0.03340 D9 2.09795 0.00057 0.00647 -0.02723 -0.02057 2.07738 D10 -1.25274 -0.00061 -0.01443 0.04744 0.03409 -1.21865 D11 0.63551 -0.00060 -0.00294 0.02252 0.01960 0.65510 D12 2.81953 -0.00064 -0.00841 0.02840 0.02035 2.83988 D13 2.94258 -0.00010 -0.00977 0.03954 0.03059 2.97317 D14 -1.45236 -0.00008 0.00172 0.01462 0.01610 -1.43625 D15 0.73167 -0.00013 -0.00374 0.02050 0.01685 0.74852 D16 0.85658 -0.00039 -0.00980 0.03266 0.02359 0.88017 D17 2.74482 -0.00038 0.00169 0.00774 0.00910 2.75393 D18 -1.35434 -0.00042 -0.00378 0.01362 0.00985 -1.34449 D19 1.22921 0.00078 -0.01889 0.07673 0.05844 1.28764 D20 -0.59210 0.00014 -0.00049 0.02898 0.02814 -0.56396 D21 -2.83688 0.00054 -0.00496 0.02755 0.02292 -2.81397 D22 -0.88969 -0.00001 -0.01918 0.07187 0.05328 -0.83641 D23 -2.71100 -0.00065 -0.00077 0.02412 0.02299 -2.68801 D24 1.32740 -0.00026 -0.00524 0.02269 0.01776 1.34517 D25 -2.95797 0.00016 -0.01694 0.06960 0.05310 -2.90487 D26 1.50391 -0.00049 0.00146 0.02184 0.02281 1.52672 D27 -0.74087 -0.00009 -0.00301 0.02041 0.01758 -0.72329 D28 -1.25870 -0.00671 -0.04607 -0.00988 -0.05753 -1.31623 D29 1.05698 0.01268 0.11362 -0.04046 0.07661 1.13359 D30 0.57883 -0.00745 -0.05916 0.00850 -0.05255 0.52629 D31 2.89451 0.01194 0.10053 -0.02208 0.08160 2.97611 D32 2.81097 -0.00676 -0.05078 0.02765 -0.02506 2.78591 D33 -1.15654 0.01263 0.10891 -0.00293 0.10909 -1.04745 D34 0.94294 -0.00073 0.00087 -0.01792 -0.01676 0.92618 D35 2.99839 -0.00115 -0.00873 0.00116 -0.00740 2.99099 D36 -1.12549 -0.00094 -0.00705 -0.00003 -0.00691 -1.13240 D37 -0.92629 0.00420 0.04474 -0.02110 0.02350 -0.90278 D38 1.12916 0.00378 0.03514 -0.00202 0.03286 1.16202 D39 -2.99472 0.00399 0.03681 -0.00321 0.03335 -2.96137 D40 -3.12834 0.00128 0.01564 -0.02272 -0.00689 -3.13523 D41 -1.07289 0.00086 0.00604 -0.00364 0.00246 -1.07042 D42 1.08641 0.00107 0.00771 -0.00483 0.00296 1.08937 D43 3.13006 0.00140 0.00944 0.01076 0.02023 -3.13289 D44 -1.06693 0.00139 0.00833 0.01474 0.02310 -1.04383 D45 1.02101 0.00144 0.00870 0.01486 0.02358 1.04459 D46 -1.03859 -0.00245 -0.01188 -0.03364 -0.04563 -1.08422 D47 1.04760 -0.00246 -0.01299 -0.02966 -0.04276 1.00485 D48 3.13554 -0.00241 -0.01262 -0.02955 -0.04229 3.09326 D49 1.03309 0.00062 0.00063 0.00779 0.00851 1.04160 D50 3.11929 0.00061 -0.00048 0.01177 0.01138 3.13067 D51 -1.07596 0.00066 -0.00011 0.01189 0.01185 -1.06411 D52 0.03596 0.00780 0.06178 -0.01119 0.05200 0.08795 D53 -2.04980 0.00987 0.08221 -0.03426 0.04862 -2.00118 D54 2.14234 0.00997 0.07759 -0.02138 0.05751 2.19985 D55 -2.26690 -0.01465 -0.13274 0.04236 -0.09025 -2.35715 D56 1.93053 -0.01258 -0.11231 0.01929 -0.09363 1.83690 D57 -0.16052 -0.01248 -0.11693 0.03217 -0.08474 -0.24526 D58 1.23556 -0.00408 -0.03887 0.00628 -0.03295 1.20261 D59 -0.64895 -0.00514 -0.04385 0.01550 -0.02916 -0.67811 D60 -2.81840 -0.00330 -0.02813 0.00395 -0.02465 -2.84305 D61 -2.93274 -0.00119 -0.02395 0.02345 -0.00014 -2.93288 D62 1.46594 -0.00225 -0.02893 0.03267 0.00365 1.46958 D63 -0.70352 -0.00041 -0.01320 0.02112 0.00816 -0.69536 D64 -0.80468 -0.00051 -0.00849 -0.00984 -0.01802 -0.82270 D65 -2.68919 -0.00157 -0.01347 -0.00062 -0.01424 -2.70343 D66 1.42454 0.00027 0.00225 -0.01217 -0.00972 1.41482 D67 -0.96938 0.00008 -0.00010 -0.00409 -0.00421 -0.97359 D68 -3.04052 0.00155 0.01081 -0.01302 -0.00199 -3.04250 D69 1.09822 0.00108 0.00544 -0.00501 0.00068 1.09890 D70 0.98294 0.00044 0.01663 -0.03391 -0.01799 0.96494 D71 -1.08820 0.00191 0.02754 -0.04283 -0.01577 -1.10397 D72 3.05054 0.00144 0.02216 -0.03482 -0.01310 3.03744 D73 3.13063 -0.00108 -0.00640 -0.00386 -0.01061 3.12002 D74 1.05950 0.00038 0.00451 -0.01278 -0.00839 1.05111 D75 -1.08495 -0.00009 -0.00086 -0.00477 -0.00572 -1.09067 D76 -0.93992 0.00082 0.00590 0.01103 0.01720 -0.92272 D77 1.17542 0.00036 0.00207 0.01109 0.01344 1.18886 D78 -3.04526 0.00058 0.00463 0.00809 0.01300 -3.03226 D79 0.90384 0.00033 0.00045 0.02160 0.02181 0.92565 D80 3.01918 -0.00013 -0.00338 0.02167 0.01805 3.03723 D81 -1.20150 0.00008 -0.00082 0.01867 0.01761 -1.18390 D82 3.11742 0.00041 0.00561 0.00728 0.01285 3.13027 D83 -1.05042 -0.00005 0.00178 0.00734 0.00909 -1.04133 D84 1.01208 0.00016 0.00434 0.00434 0.00865 1.02073 D85 2.97900 0.00056 0.00499 -0.00237 0.00249 2.98149 D86 -1.24283 0.00057 0.00488 -0.00148 0.00328 -1.23955 D87 0.87144 0.00049 0.00462 -0.00314 0.00136 0.87281 D88 1.13131 -0.00020 -0.00348 0.00624 0.00294 1.13425 D89 -3.09052 -0.00018 -0.00359 0.00713 0.00372 -3.08680 D90 -0.97624 -0.00026 -0.00385 0.00547 0.00180 -0.97444 D91 -1.07441 -0.00031 -0.00128 0.00130 -0.00003 -1.07444 D92 0.98695 -0.00029 -0.00139 0.00220 0.00075 0.98770 D93 3.10122 -0.00037 -0.00165 0.00054 -0.00116 3.10005 Item Value Threshold Converged? Maximum Force 0.090831 0.000450 NO RMS Force 0.007534 0.000300 NO Maximum Displacement 0.171501 0.001800 NO RMS Displacement 0.025488 0.001200 NO Predicted change in Energy=-2.872678D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016013 -0.014634 -0.003696 2 6 0 -0.015777 0.011838 1.557948 3 6 0 1.494445 -0.007480 1.937524 4 6 0 1.915430 1.435307 1.575784 5 6 0 2.002140 1.446003 0.038036 6 6 0 1.490384 0.029727 -0.338266 7 6 0 2.118758 -0.856384 0.777962 8 6 0 3.656178 -0.877315 0.767533 9 1 0 4.113316 0.111998 0.783628 10 1 0 4.040253 -1.425698 1.631214 11 1 0 4.020292 -1.391998 -0.126087 12 6 0 1.653269 -2.318371 0.736174 13 1 0 1.998664 -2.798978 -0.183794 14 1 0 2.081100 -2.877266 1.572069 15 1 0 0.571781 -2.437169 0.780807 16 1 0 1.745706 -0.273310 -1.355491 17 1 0 3.002586 1.606203 -0.368665 18 1 0 1.375877 2.261410 -0.318617 19 8 0 1.482111 2.315664 2.139479 20 6 0 1.795845 -0.430243 3.362229 21 1 0 2.868196 -0.414915 3.568073 22 1 0 1.314025 0.245079 4.073068 23 1 0 1.426617 -1.440026 3.554511 24 1 0 -0.514699 0.890830 1.963889 25 1 0 -0.511161 -0.864697 1.978643 26 1 0 -0.490492 -0.916132 -0.392760 27 1 0 -0.546685 0.837604 -0.430675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561868 0.000000 3 C 2.459648 1.557312 0.000000 4 C 2.885751 2.399196 1.545872 0.000000 5 C 2.491615 2.904988 2.445082 1.540228 0.000000 6 C 1.543741 2.421666 2.276097 2.412448 1.552203 7 C 2.424206 2.432781 1.566840 2.435099 2.421173 8 C 3.850194 3.859870 2.607408 3.005277 2.943775 9 H 4.205624 4.202263 2.864304 2.685025 2.606251 10 H 4.595359 4.303865 2.930240 3.564168 3.865073 11 H 4.266599 4.593102 3.543344 3.914136 3.486277 12 C 2.939577 2.981762 2.609345 3.855356 3.844428 13 H 3.441501 3.871992 3.542130 4.586089 4.250775 14 H 3.882728 3.569876 2.951845 4.315755 4.588044 15 H 2.613354 2.635680 2.844766 4.175339 4.204363 16 H 2.235602 3.416469 3.313268 3.397139 2.227940 17 H 3.445614 3.919739 3.193269 2.234277 1.091769 18 H 2.686431 3.243266 3.201889 2.135959 1.088253 19 O 3.502550 2.808818 2.331938 1.131612 2.332981 20 C 3.845128 2.594772 1.516363 2.585723 3.822712 21 H 4.608298 3.541189 2.170687 2.881024 4.083409 22 H 4.296098 2.854576 2.157982 2.831035 4.265819 23 H 4.095578 2.859138 2.161350 3.524463 4.585411 24 H 2.222598 1.089191 2.200981 2.520438 3.217391 25 H 2.213017 1.091193 2.181505 3.367590 3.927082 26 H 1.090505 2.211729 3.193094 3.897806 3.460995 27 H 1.090978 2.217741 3.238633 3.231894 2.662019 6 7 8 9 10 6 C 0.000000 7 C 1.557566 0.000000 8 C 2.595414 1.537598 0.000000 9 H 2.853977 2.217219 1.089942 0.000000 10 H 3.535385 2.178142 1.092787 1.757342 0.000000 11 H 2.909769 2.172561 1.093634 1.760182 1.757738 12 C 2.587377 1.534872 2.467644 3.458435 2.701046 13 H 2.878157 2.170961 2.710197 3.725781 3.057489 14 H 3.528305 2.171633 2.669822 3.699627 2.439021 15 H 2.860373 2.211793 3.456418 4.363569 3.711680 16 H 1.091681 2.242936 2.919238 3.214011 3.938699 17 H 2.184709 2.856613 2.808200 2.189555 3.777393 18 H 2.234705 3.387476 4.028782 3.650820 4.949294 19 O 3.371170 3.510118 4.099257 3.690219 4.560725 20 C 3.741463 2.638997 3.223842 3.509114 3.004116 21 H 4.165999 2.922545 2.945803 3.095334 2.479279 22 H 4.420107 3.566306 4.203809 4.321361 4.023241 23 H 4.161484 2.920432 3.613147 4.159918 3.245053 24 H 3.172029 3.375540 4.685490 4.839227 5.120992 25 H 3.189709 2.891051 4.339776 4.875221 4.598999 26 H 2.195789 2.860480 4.306118 4.861686 4.988364 27 H 2.193366 3.381564 4.694752 4.869974 5.514881 11 12 13 14 15 11 H 0.000000 12 C 2.684112 0.000000 13 H 2.463717 1.093902 0.000000 14 H 2.974932 1.092759 1.759540 0.000000 15 H 3.715786 1.088909 1.759931 1.760064 0.000000 16 H 2.817203 2.926752 2.795686 3.932388 3.259471 17 H 3.175497 4.294602 4.521909 4.971627 4.855817 18 H 4.514132 4.707858 5.100350 5.520690 4.892030 19 O 5.032088 4.844878 5.641275 5.258066 5.026342 20 C 4.247527 3.237518 4.269230 3.045318 3.491394 21 H 3.991094 3.621994 4.529498 3.265995 4.139068 22 H 5.257073 4.221520 5.277868 4.073382 4.310959 23 H 4.502917 2.960724 4.018572 2.534578 3.068954 24 H 5.490487 4.062800 4.954212 4.592411 3.695362 25 H 5.024141 2.888192 3.836248 3.306894 2.253939 26 H 4.543648 2.799371 3.128046 3.784136 2.195276 27 H 5.091284 4.020138 4.445726 4.971568 3.666441 16 17 18 19 20 16 H 0.000000 17 H 2.467011 0.000000 18 H 2.763456 1.754417 0.000000 19 O 4.357417 3.017608 2.460988 0.000000 20 C 4.720596 4.418473 4.579301 3.022177 0.000000 21 H 5.051882 4.427288 4.949352 3.379079 1.092036 22 H 5.470314 4.942964 4.832837 2.838018 1.092476 23 H 5.056794 5.210998 5.357642 4.013801 1.092228 24 H 4.181260 4.280637 3.265364 2.459316 3.006527 25 H 4.069353 4.895060 4.314031 3.756820 2.724947 26 H 2.518066 4.308637 3.685866 4.554986 4.423050 27 H 2.710068 3.632067 2.395000 3.592542 4.634760 21 22 23 24 25 21 H 0.000000 22 H 1.762402 0.000000 23 H 1.768950 1.766680 0.000000 24 H 3.965142 2.865286 3.425153 0.000000 25 H 3.761468 2.991575 2.563073 1.755593 0.000000 26 H 5.217298 4.954625 4.419357 2.969763 2.372051 27 H 5.405571 4.908872 4.996321 2.395368 2.950238 26 27 26 H 0.000000 27 H 1.755046 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108216 -1.596007 -1.181531 2 6 0 0.535408 -0.147104 -1.578546 3 6 0 0.224236 0.701195 -0.310168 4 6 0 1.364989 0.260509 0.635453 5 6 0 0.956043 -1.144053 1.117398 6 6 0 -0.326804 -1.424175 0.289648 7 6 0 -1.026573 -0.032668 0.283051 8 6 0 -1.446836 0.461823 1.676990 9 1 0 -0.640152 0.460319 2.409951 10 1 0 -1.834083 1.482301 1.623611 11 1 0 -2.250599 -0.165160 2.073087 12 6 0 -2.277709 0.021214 -0.604409 13 1 0 -3.051697 -0.642081 -0.207415 14 1 0 -2.693234 1.031841 -0.614195 15 1 0 -2.096751 -0.269607 -1.638044 16 1 0 -0.937253 -2.236991 0.687708 17 1 0 0.741263 -1.223482 2.184881 18 1 0 1.785278 -1.816201 0.905546 19 8 0 2.442000 0.496808 0.380980 20 6 0 0.119970 2.195833 -0.543705 21 1 0 -0.090361 2.734064 0.382907 22 1 0 1.056618 2.587538 -0.947141 23 1 0 -0.674809 2.423303 -1.257530 24 1 0 1.587464 -0.078747 -1.852121 25 1 0 -0.043785 0.229567 -2.423152 26 1 0 -0.708392 -1.961909 -1.804802 27 1 0 0.928853 -2.308625 -1.276215 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4969818 1.1837899 1.0996890 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 415 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 590 primitive gaussians, 415 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 690.6682130074 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 393 RedAO= T EigKep= 3.52D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262143/Gau-5319.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999430 0.033679 -0.001599 0.001845 Ang= 3.87 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -466.028462630 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0037 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 0.000354885 0.001558577 0.001351413 2 6 -0.001279517 -0.001374894 -0.002708007 3 6 0.019627268 -0.019735043 0.007324697 4 6 -0.009876033 -0.116024930 -0.094173388 5 6 0.019567932 -0.003140596 -0.015619638 6 6 0.000849981 0.002731743 0.003545888 7 6 0.000376367 -0.000811380 0.000826744 8 6 -0.000283759 0.000338291 0.000853894 9 1 -0.000168517 0.000605705 0.000603169 10 1 -0.000212446 -0.000139822 0.000028423 11 1 0.000004929 0.000388982 -0.000240855 12 6 -0.000219341 -0.000259008 0.000251050 13 1 0.000040390 0.000159057 -0.000088797 14 1 -0.000138736 -0.000418596 0.000009871 15 1 0.000038626 -0.000072184 0.000196843 16 1 -0.000575516 0.001024402 -0.000167577 17 1 0.001108246 0.000956976 0.001253322 18 1 -0.000807152 0.000538038 -0.000749367 19 8 -0.026660628 0.134324221 0.095036891 20 6 -0.002319316 0.001050363 0.000719732 21 1 0.000323889 -0.000274289 0.000165107 22 1 0.000124051 0.000127350 0.000208807 23 1 -0.000153035 -0.000241584 0.001075988 24 1 0.000086160 -0.000688662 0.000652830 25 1 0.000402234 -0.000734851 -0.000164631 26 1 -0.000077504 0.000076080 0.000005769 27 1 -0.000133458 0.000036055 -0.000198178 ------------------------------------------------------------------- Cartesian Forces: Max 0.134324221 RMS 0.025272731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.162049387 RMS 0.012527785 Search for a local minimum. Step number 3 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.49D-03 DEPred=-2.87D-02 R= 2.61D-01 Trust test= 2.61D-01 RLast= 4.75D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00285 0.00300 0.00502 0.00672 Eigenvalues --- 0.01633 0.01749 0.02327 0.02958 0.03710 Eigenvalues --- 0.03766 0.04034 0.04192 0.04294 0.04583 Eigenvalues --- 0.05114 0.05164 0.05195 0.05254 0.05546 Eigenvalues --- 0.05556 0.05590 0.05663 0.05669 0.05977 Eigenvalues --- 0.06661 0.06845 0.06945 0.07584 0.07875 Eigenvalues --- 0.08205 0.08981 0.09263 0.10673 0.11678 Eigenvalues --- 0.12971 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16699 0.18018 0.20694 0.23371 0.24427 Eigenvalues --- 0.25721 0.26337 0.26868 0.27825 0.28040 Eigenvalues --- 0.28668 0.28849 0.30408 0.34368 0.34375 Eigenvalues --- 0.34387 0.34436 0.34437 0.34466 0.34523 Eigenvalues --- 0.34581 0.34603 0.34627 0.34635 0.34643 Eigenvalues --- 0.34659 0.34940 0.34990 0.35014 0.80297 RFO step: Lambda=-4.50947123D-02 EMin= 2.56765644D-03 Quartic linear search produced a step of -0.37040. Iteration 1 RMS(Cart)= 0.03301050 RMS(Int)= 0.00924745 Iteration 2 RMS(Cart)= 0.00700661 RMS(Int)= 0.00288301 Iteration 3 RMS(Cart)= 0.00015146 RMS(Int)= 0.00287769 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00287769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95150 0.00166 -0.00102 0.00775 0.00593 2.95743 R2 2.91725 0.00087 0.00138 0.00283 0.00357 2.92082 R3 2.06076 -0.00003 0.00037 -0.00049 -0.00012 2.06063 R4 2.06165 0.00017 0.00019 0.00003 0.00022 2.06187 R5 2.94289 0.00142 -0.00284 0.00450 0.00185 2.94474 R6 2.05827 -0.00035 -0.00146 0.00200 0.00054 2.05881 R7 2.06206 0.00034 0.00016 0.00023 0.00039 2.06245 R8 2.92127 0.01159 -0.00033 0.01156 0.01567 2.93695 R9 2.96090 -0.00284 0.00236 -0.00329 -0.00168 2.95922 R10 2.86551 0.00145 0.00332 -0.00302 0.00031 2.86582 R11 2.91061 0.00926 -0.00026 0.00999 0.01278 2.92339 R12 2.13844 0.16205 0.12036 0.05308 0.17344 2.31188 R13 2.93324 -0.00056 -0.00170 0.00439 -0.00040 2.93284 R14 2.06315 0.00069 0.00109 -0.00107 0.00002 2.06316 R15 2.05650 0.00111 0.00062 0.00129 0.00191 2.05841 R16 2.94337 0.00197 0.00311 0.00054 0.00126 2.94463 R17 2.06298 -0.00026 -0.00016 0.00004 -0.00012 2.06286 R18 2.90564 -0.00069 -0.00072 0.00043 -0.00029 2.90535 R19 2.90049 0.00064 0.00129 -0.00099 0.00029 2.90078 R20 2.05969 0.00049 0.00039 -0.00033 0.00005 2.05974 R21 2.06507 0.00002 0.00002 0.00012 0.00014 2.06521 R22 2.06667 0.00002 -0.00007 0.00018 0.00010 2.06677 R23 2.06718 0.00002 -0.00007 0.00014 0.00007 2.06725 R24 2.06502 0.00017 0.00012 0.00014 0.00026 2.06527 R25 2.05774 -0.00002 -0.00030 0.00041 0.00010 2.05784 R26 2.06365 0.00035 0.00060 -0.00015 0.00044 2.06409 R27 2.06448 0.00016 -0.00040 0.00096 0.00056 2.06504 R28 2.06401 0.00046 0.00049 -0.00006 0.00042 2.06444 A1 1.78857 0.00043 0.00176 0.00373 0.00471 1.79329 A2 1.95067 -0.00165 -0.00104 -0.00626 -0.00671 1.94395 A3 1.95859 0.00144 0.00240 0.00003 0.00229 1.96088 A4 1.95089 0.00008 -0.00226 -0.00103 -0.00357 1.94732 A5 1.94699 -0.00031 0.00001 0.00169 0.00244 1.94943 A6 1.86973 0.00001 -0.00083 0.00172 0.00076 1.87049 A7 1.81691 -0.00011 -0.00015 -0.00221 -0.00229 1.81463 A8 1.96736 0.00018 -0.00030 -0.00407 -0.00392 1.96344 A9 1.95174 0.00021 0.00190 0.00498 0.00640 1.95814 A10 1.94270 0.00014 -0.00274 0.00221 -0.00109 1.94161 A11 1.91380 -0.00044 -0.00034 0.00111 0.00125 1.91506 A12 1.87194 0.00000 0.00149 -0.00175 -0.00024 1.87170 A13 1.76754 -0.00236 0.01869 -0.06735 -0.04796 1.71959 A14 1.78518 -0.00063 -0.00258 0.00078 -0.00188 1.78330 A15 2.01000 0.00124 -0.00161 0.00972 0.00829 2.01829 A16 1.79669 0.00049 -0.01482 0.02334 0.01025 1.80694 A17 2.01080 0.00114 0.00023 0.01464 0.01325 2.02405 A18 2.05452 -0.00034 0.00086 0.00890 0.00887 2.06339 A19 1.82910 -0.00191 0.01158 0.00710 0.01010 1.83920 A20 2.10046 0.00878 -0.02821 0.14145 0.08819 2.18865 A21 2.11004 0.00605 -0.02315 0.12994 0.08151 2.19155 A22 1.78968 -0.00157 -0.00953 -0.01306 -0.01921 1.77047 A23 2.00923 0.00229 -0.00880 0.03109 0.02136 2.03059 A24 1.87550 -0.00200 0.01009 -0.02340 -0.01447 1.86102 A25 1.92377 -0.00094 0.00767 -0.01156 -0.00468 1.91910 A26 1.99817 0.00248 -0.00143 0.01768 0.01527 2.01344 A27 1.87058 -0.00011 0.00137 0.00059 0.00246 1.87303 A28 1.87067 0.00306 0.00389 0.01771 0.02126 1.89193 A29 1.79467 -0.00160 -0.00145 -0.00879 -0.00891 1.78576 A30 2.00666 0.00098 -0.00175 0.00982 0.00756 2.01422 A31 1.78477 0.00169 0.00421 -0.00456 -0.00194 1.78283 A32 1.98457 -0.00344 -0.00524 -0.00714 -0.01144 1.97313 A33 1.99928 -0.00028 0.00146 -0.00746 -0.00614 1.99314 A34 1.63222 0.00185 -0.00076 0.00858 0.00736 1.63959 A35 1.99413 -0.00089 0.00195 -0.00936 -0.00760 1.98653 A36 1.99915 -0.00116 -0.00239 0.00279 0.00093 2.00008 A37 1.98916 -0.00165 -0.00321 0.00195 -0.00076 1.98840 A38 1.98235 0.00024 0.00421 -0.00617 -0.00211 1.98024 A39 1.86512 0.00141 0.00013 0.00222 0.00215 1.86726 A40 1.98987 -0.00060 0.00008 -0.00197 -0.00189 1.98797 A41 1.93146 -0.00024 -0.00027 -0.00064 -0.00092 1.93054 A42 1.92288 0.00023 -0.00109 0.00322 0.00212 1.92500 A43 1.87173 0.00023 0.00118 -0.00292 -0.00174 1.86998 A44 1.87506 0.00024 -0.00062 0.00241 0.00178 1.87685 A45 1.86776 0.00020 0.00082 -0.00005 0.00077 1.86854 A46 1.92370 -0.00035 -0.00130 0.00138 0.00007 1.92378 A47 1.92581 0.00061 0.00111 -0.00031 0.00080 1.92661 A48 1.98669 0.00002 0.00053 -0.00091 -0.00038 1.98631 A49 1.87024 -0.00010 -0.00013 0.00012 -0.00002 1.87022 A50 1.87563 0.00012 0.00013 0.00015 0.00029 1.87591 A51 1.87727 -0.00033 -0.00037 -0.00040 -0.00077 1.87650 A52 1.94805 0.00001 0.00055 -0.00098 -0.00043 1.94763 A53 1.92979 -0.00010 -0.00264 0.00417 0.00152 1.93131 A54 1.93475 0.00132 0.00342 -0.00220 0.00122 1.93596 A55 1.87734 -0.00012 0.00027 -0.00100 -0.00073 1.87661 A56 1.88783 -0.00057 -0.00118 0.00057 -0.00060 1.88723 A57 1.88374 -0.00061 -0.00052 -0.00058 -0.00111 1.88263 D1 -0.05024 0.00004 0.01035 -0.01631 -0.00507 -0.05531 D2 2.05736 0.00024 0.00677 -0.01725 -0.00993 2.04743 D3 -2.11505 0.00052 0.00989 -0.01882 -0.00842 -2.12347 D4 2.04127 -0.00041 0.00821 -0.01837 -0.00977 2.03150 D5 -2.13431 -0.00022 0.00463 -0.01931 -0.01463 -2.14895 D6 -0.02354 0.00007 0.00775 -0.02088 -0.01312 -0.03666 D7 -2.14100 -0.00055 0.00808 -0.02056 -0.01194 -2.15294 D8 -0.03340 -0.00036 0.00450 -0.02150 -0.01680 -0.05020 D9 2.07738 -0.00007 0.00762 -0.02307 -0.01529 2.06209 D10 -1.21865 -0.00343 -0.01263 0.01160 0.00017 -1.21849 D11 0.65510 -0.00118 -0.00726 0.00904 0.00152 0.65662 D12 2.83988 -0.00210 -0.00754 -0.00081 -0.00816 2.83172 D13 2.97317 -0.00177 -0.01133 0.01730 0.00705 2.98023 D14 -1.43625 0.00048 -0.00596 0.01474 0.00841 -1.42785 D15 0.74852 -0.00044 -0.00624 0.00489 -0.00127 0.74725 D16 0.88017 -0.00163 -0.00874 0.01465 0.00686 0.88703 D17 2.75393 0.00063 -0.00337 0.01209 0.00822 2.76214 D18 -1.34449 -0.00030 -0.00365 0.00224 -0.00146 -1.34595 D19 1.28764 -0.00059 -0.02164 0.02172 0.00197 1.28962 D20 -0.56396 -0.00026 -0.01042 0.01593 0.00486 -0.55910 D21 -2.81397 -0.00016 -0.00849 -0.00253 -0.01069 -2.82465 D22 -0.83641 -0.00082 -0.01974 0.02678 0.00865 -0.82776 D23 -2.68801 -0.00049 -0.00851 0.02099 0.01153 -2.67648 D24 1.34517 -0.00038 -0.00658 0.00253 -0.00402 1.34115 D25 -2.90487 -0.00062 -0.01967 0.02688 0.00882 -2.89604 D26 1.52672 -0.00030 -0.00845 0.02109 0.01171 1.53842 D27 -0.72329 -0.00019 -0.00651 0.00263 -0.00384 -0.72713 D28 -1.31623 -0.00442 0.02131 -0.09761 -0.07880 -1.39503 D29 1.13359 0.01281 -0.02838 0.27922 0.25192 1.38551 D30 0.52629 -0.00565 0.01946 -0.11027 -0.09224 0.43405 D31 2.97611 0.01158 -0.03022 0.26656 0.23848 -3.06860 D32 2.78591 -0.00492 0.00928 -0.07001 -0.06257 2.72334 D33 -1.04745 0.01231 -0.04041 0.30682 0.26814 -0.77931 D34 0.92618 0.00062 0.00621 -0.00424 0.00205 0.92824 D35 2.99099 -0.00054 0.00274 -0.00026 0.00278 2.99377 D36 -1.13240 -0.00032 0.00256 -0.00278 0.00010 -1.13231 D37 -0.90278 0.00318 -0.00871 0.06059 0.05079 -0.85199 D38 1.16202 0.00203 -0.01217 0.06457 0.05152 1.21354 D39 -2.96137 0.00225 -0.01235 0.06205 0.04884 -2.91253 D40 -3.13523 0.00149 0.00255 0.01518 0.01753 -3.11770 D41 -1.07042 0.00034 -0.00091 0.01916 0.01826 -1.05216 D42 1.08937 0.00056 -0.00110 0.01664 0.01558 1.10494 D43 -3.13289 0.00039 -0.00749 0.02233 0.01483 -3.11806 D44 -1.04383 0.00018 -0.00856 0.02321 0.01465 -1.02917 D45 1.04459 0.00020 -0.00873 0.02378 0.01505 1.05964 D46 -1.08422 -0.00096 0.01690 -0.04968 -0.03325 -1.11747 D47 1.00485 -0.00117 0.01584 -0.04879 -0.03343 0.97141 D48 3.09326 -0.00115 0.01566 -0.04822 -0.03303 3.06022 D49 1.04160 0.00047 -0.00315 0.00490 0.00222 1.04382 D50 3.13067 0.00026 -0.00421 0.00578 0.00204 3.13270 D51 -1.06411 0.00029 -0.00439 0.00635 0.00244 -1.06167 D52 0.08795 0.00597 -0.01926 0.11306 0.09494 0.18290 D53 -2.00118 0.00697 -0.01801 0.11962 0.10259 -1.89860 D54 2.19985 0.00712 -0.02130 0.11619 0.09663 2.29648 D55 -2.35715 -0.01270 0.03343 -0.27164 -0.23971 -2.59686 D56 1.83690 -0.01170 0.03468 -0.26508 -0.23207 1.60483 D57 -0.24526 -0.01155 0.03139 -0.26851 -0.23802 -0.48328 D58 1.20261 -0.00385 0.01220 -0.08286 -0.07070 1.13192 D59 -0.67811 -0.00376 0.01080 -0.07721 -0.06710 -0.74522 D60 -2.84305 -0.00264 0.00913 -0.06097 -0.05207 -2.89513 D61 -2.93288 -0.00254 0.00005 -0.05966 -0.05903 -2.99191 D62 1.46958 -0.00246 -0.00135 -0.05401 -0.05544 1.41414 D63 -0.69536 -0.00134 -0.00302 -0.03777 -0.04041 -0.73577 D64 -0.82270 -0.00166 0.00668 -0.05517 -0.04856 -0.87127 D65 -2.70343 -0.00157 0.00527 -0.04951 -0.04497 -2.74840 D66 1.41482 -0.00045 0.00360 -0.03328 -0.02994 1.38488 D67 -0.97359 -0.00021 0.00156 -0.00258 -0.00128 -0.97487 D68 -3.04250 0.00032 0.00074 0.00283 0.00364 -3.03887 D69 1.09890 -0.00046 -0.00025 0.00323 0.00304 1.10195 D70 0.96494 0.00312 0.00666 0.01213 0.01806 0.98300 D71 -1.10397 0.00365 0.00584 0.01754 0.02298 -1.08099 D72 3.03744 0.00287 0.00485 0.01794 0.02238 3.05982 D73 3.12002 -0.00012 0.00393 -0.00404 -0.00070 3.11932 D74 1.05111 0.00041 0.00311 0.00137 0.00422 1.05533 D75 -1.09067 -0.00037 0.00212 0.00177 0.00362 -1.08705 D76 -0.92272 -0.00025 -0.00637 0.02231 0.01620 -0.90651 D77 1.18886 -0.00055 -0.00498 0.01663 0.01192 1.20078 D78 -3.03226 -0.00031 -0.00481 0.01819 0.01364 -3.01862 D79 0.92565 0.00055 -0.00808 0.02863 0.02043 0.94607 D80 3.03723 0.00025 -0.00669 0.02296 0.01614 3.05337 D81 -1.18390 0.00049 -0.00652 0.02451 0.01786 -1.16604 D82 3.13027 0.00079 -0.00476 0.02370 0.01881 -3.13411 D83 -1.04133 0.00049 -0.00337 0.01803 0.01453 -1.02681 D84 1.02073 0.00073 -0.00320 0.01958 0.01624 1.03697 D85 2.98149 0.00079 -0.00092 0.00697 0.00595 2.98744 D86 -1.23955 0.00084 -0.00121 0.00778 0.00647 -1.23309 D87 0.87281 0.00087 -0.00050 0.00639 0.00579 0.87860 D88 1.13425 -0.00098 -0.00109 -0.00164 -0.00250 1.13175 D89 -3.08680 -0.00094 -0.00138 -0.00084 -0.00198 -3.08878 D90 -0.97444 -0.00090 -0.00067 -0.00222 -0.00266 -0.97710 D91 -1.07444 -0.00009 0.00001 -0.00155 -0.00168 -1.07612 D92 0.98770 -0.00004 -0.00028 -0.00075 -0.00116 0.98653 D93 3.10005 -0.00001 0.00043 -0.00213 -0.00184 3.09822 Item Value Threshold Converged? Maximum Force 0.162049 0.000450 NO RMS Force 0.012528 0.000300 NO Maximum Displacement 0.221064 0.001800 NO RMS Displacement 0.034936 0.001200 NO Predicted change in Energy=-3.705510D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025453 -0.031040 -0.004834 2 6 0 -0.027351 -0.005971 1.559968 3 6 0 1.484261 -0.019467 1.938269 4 6 0 1.830306 1.446900 1.556892 5 6 0 2.011513 1.439374 0.020566 6 6 0 1.481141 0.027387 -0.345045 7 6 0 2.108918 -0.858302 0.772784 8 6 0 3.646323 -0.868925 0.770166 9 1 0 4.094897 0.123592 0.811708 10 1 0 4.028630 -1.431263 1.625714 11 1 0 4.020728 -1.362288 -0.131259 12 6 0 1.650260 -2.322331 0.722221 13 1 0 2.001007 -2.796913 -0.198897 14 1 0 2.077005 -2.884024 1.556973 15 1 0 0.569088 -2.445905 0.762705 16 1 0 1.744472 -0.278739 -1.359230 17 1 0 3.032173 1.560868 -0.347502 18 1 0 1.425972 2.272350 -0.366458 19 8 0 1.589120 2.432646 2.240136 20 6 0 1.800176 -0.426920 3.364462 21 1 0 2.873383 -0.390881 3.564418 22 1 0 1.310510 0.244047 4.074516 23 1 0 1.450589 -1.441971 3.566735 24 1 0 -0.527135 0.874597 1.962178 25 1 0 -0.521434 -0.881067 1.985700 26 1 0 -0.488118 -0.940918 -0.388399 27 1 0 -0.568834 0.812209 -0.433963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.565004 0.000000 3 C 2.460695 1.558289 0.000000 4 C 2.840270 2.358334 1.554166 0.000000 5 C 2.512367 2.935259 2.466536 1.546994 0.000000 6 C 1.545633 2.430172 2.283797 2.398812 1.551990 7 C 2.417559 2.431003 1.565949 2.450798 2.419635 8 C 3.845076 3.855432 2.600107 3.046293 2.926217 9 H 4.203324 4.191612 2.846933 2.726686 2.587987 10 H 4.588562 4.299624 2.926546 3.622318 3.858214 11 H 4.261430 4.592036 3.538330 3.941997 3.450986 12 C 2.930297 2.980223 2.609504 3.864738 3.843598 13 H 3.434276 3.872622 3.542416 4.595855 4.241981 14 H 3.872866 3.565321 2.949986 4.337945 4.588748 15 H 2.602723 2.635270 2.847296 4.168374 4.210315 16 H 2.242405 3.425708 3.317896 3.389538 2.219698 17 H 3.464198 3.931173 3.180919 2.254815 1.091780 18 H 2.746454 3.318737 3.250784 2.131696 1.089263 19 O 3.703576 3.003741 2.472848 1.223392 2.468095 20 C 3.852505 2.602548 1.516524 2.603733 3.835279 21 H 4.612190 3.546863 2.170707 2.914723 4.080630 22 H 4.301345 2.859254 2.159440 2.838217 4.284241 23 H 4.114065 2.876372 2.162533 3.539666 4.603488 24 H 2.222835 1.089475 2.201281 2.459536 3.245545 25 H 2.220533 1.091402 2.183441 3.336764 3.957527 26 H 1.090440 2.209652 3.186335 3.854987 3.475801 27 H 1.091093 2.222248 3.245670 3.181542 2.694090 6 7 8 9 10 6 C 0.000000 7 C 1.558233 0.000000 8 C 2.595204 1.537444 0.000000 9 H 2.859905 2.215795 1.089970 0.000000 10 H 3.535711 2.177400 1.092861 1.756295 0.000000 11 H 2.902826 2.174008 1.093689 1.761400 1.758345 12 C 2.586278 1.535026 2.469606 3.459307 2.695727 13 H 2.875463 2.171180 2.713538 3.732969 3.050486 14 H 3.528320 2.172446 2.672536 3.697711 2.433944 15 H 2.859392 2.211710 3.457788 4.363032 3.707117 16 H 1.091617 2.239240 2.915422 3.224801 3.931359 17 H 2.181117 2.821316 2.744131 2.130473 3.720129 18 H 2.245743 3.400775 4.011169 3.623313 4.945637 19 O 3.532717 3.640556 4.158517 3.694733 4.610696 20 C 3.750816 2.645413 3.214654 3.476401 2.999660 21 H 4.170993 2.931913 2.938334 3.055191 2.485068 22 H 4.428157 3.571284 4.196839 4.291065 4.023863 23 H 4.178752 2.929203 3.601447 4.127169 3.227068 24 H 3.173990 3.371406 4.677447 4.821906 5.117147 25 H 3.204366 2.896625 4.341413 4.868071 4.597324 26 H 2.194874 2.846009 4.294305 4.855664 4.969719 27 H 2.196873 3.378935 4.695071 4.876093 5.514718 11 12 13 14 15 11 H 0.000000 12 C 2.696150 0.000000 13 H 2.478305 1.093942 0.000000 14 H 2.990630 1.092896 1.759671 0.000000 15 H 3.726555 1.088964 1.760192 1.759723 0.000000 16 H 2.804163 2.918490 2.784490 3.924580 3.252806 17 H 3.093355 4.258313 4.480585 4.929142 4.832554 18 H 4.471987 4.727222 5.104524 5.541807 4.926580 19 O 5.092912 4.991754 5.785051 5.382539 5.198416 20 C 4.245684 3.255226 4.284242 3.062844 3.515824 21 H 3.989745 3.647549 4.551106 3.298457 4.169232 22 H 5.254916 4.235518 5.290207 4.087832 4.330548 23 H 4.504123 2.984319 4.039654 2.551677 3.106044 24 H 5.483538 4.061883 4.953961 4.590531 3.696779 25 H 5.034314 2.896528 3.847809 3.308705 2.265761 26 H 4.535787 2.777488 3.110687 3.760318 2.169726 27 H 5.087647 4.010796 4.436790 4.962503 3.652696 16 17 18 19 20 16 H 0.000000 17 H 2.462909 0.000000 18 H 2.755919 1.756829 0.000000 19 O 4.509010 3.088409 2.616609 0.000000 20 C 4.726344 4.387232 4.620158 3.079898 0.000000 21 H 5.052655 4.374661 4.963828 3.372738 1.092271 22 H 5.476059 4.924671 4.883605 2.869240 1.092770 23 H 5.069971 5.180705 5.409880 4.097769 1.092453 24 H 4.185945 4.298170 3.345279 2.642596 3.012761 25 H 4.084811 4.902551 4.389656 3.936987 2.738085 26 H 2.522985 4.318918 3.740229 4.754476 4.425432 27 H 2.719866 3.679024 2.473019 3.799129 4.644964 21 22 23 24 25 21 H 0.000000 22 H 1.762358 0.000000 23 H 1.768937 1.766387 0.000000 24 H 3.966376 2.869932 3.442744 0.000000 25 H 3.775899 2.997509 2.589046 1.755831 0.000000 26 H 5.217949 4.955483 4.433139 2.970324 2.375086 27 H 5.411408 4.917431 5.016471 2.397315 2.953676 26 27 26 H 0.000000 27 H 1.755576 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069454 -1.634133 -1.152865 2 6 0 0.436693 -0.226014 -1.611399 3 6 0 0.240211 0.672376 -0.353402 4 6 0 1.417944 0.129861 0.503367 5 6 0 0.901243 -1.190749 1.121590 6 6 0 -0.419556 -1.402932 0.334736 7 6 0 -1.023672 0.033289 0.314704 8 6 0 -1.340051 0.596190 1.709975 9 1 0 -0.493123 0.578339 2.395854 10 1 0 -1.675419 1.633911 1.639206 11 1 0 -2.151379 0.027695 2.173348 12 6 0 -2.310011 0.143640 -0.515633 13 1 0 -3.105234 -0.455472 -0.062431 14 1 0 -2.660026 1.178692 -0.539649 15 1 0 -2.197512 -0.188289 -1.546657 16 1 0 -1.069382 -2.155451 0.785369 17 1 0 0.697843 -1.176606 2.194162 18 1 0 1.673240 -1.939295 0.947826 19 8 0 2.593565 0.440964 0.369888 20 6 0 0.238067 2.167295 -0.608467 21 1 0 0.119850 2.733003 0.318385 22 1 0 1.178531 2.481311 -1.067888 23 1 0 -0.574335 2.446751 -1.283272 24 1 0 1.479242 -0.240336 -1.927376 25 1 0 -0.147887 0.171539 -2.442889 26 1 0 -0.942152 -1.948871 -1.725924 27 1 0 0.690736 -2.407574 -1.272809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4842229 1.1533175 1.0723941 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 415 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 590 primitive gaussians, 415 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 684.8231232216 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 393 RedAO= T EigKep= 3.53D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262143/Gau-5319.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999242 0.013018 -0.018488 0.031679 Ang= 4.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -466.053044323 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0048 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 0.000529808 0.002394422 0.001305735 2 6 -0.003733787 -0.002761797 -0.003732092 3 6 0.006704678 0.003650980 0.003579562 4 6 -0.017177096 0.009773362 0.000998969 5 6 -0.004333823 0.000344358 0.001383515 6 6 0.001967284 0.001523630 0.002413435 7 6 0.003127872 0.002404015 -0.000034282 8 6 0.000594418 0.000004157 0.000870734 9 1 -0.000083555 -0.000045809 0.000722522 10 1 -0.000236242 -0.000178229 -0.000154917 11 1 -0.000071148 0.000257314 -0.000176325 12 6 -0.000588314 -0.000270618 0.001463831 13 1 0.000129111 0.000575624 0.000043580 14 1 -0.000134025 -0.000286208 -0.000110376 15 1 0.000165451 -0.000217596 0.000198724 16 1 -0.001805999 0.000326845 -0.000200753 17 1 0.000716045 0.002366030 0.006044549 18 1 -0.001083732 -0.000294730 -0.003864576 19 8 0.017765578 -0.020976362 -0.011177939 20 6 -0.002216300 0.002535123 0.000943927 21 1 -0.000051012 0.000044861 -0.000060752 22 1 0.000485000 0.000014632 -0.000394233 23 1 -0.000165868 -0.000236282 0.000147159 24 1 -0.000301056 -0.000851778 0.000765962 25 1 -0.000154591 -0.000783117 -0.000710050 26 1 0.000108220 0.000557224 -0.000431171 27 1 -0.000156915 0.000129949 0.000165262 ------------------------------------------------------------------- Cartesian Forces: Max 0.020976362 RMS 0.004328984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026645761 RMS 0.002457949 Search for a local minimum. Step number 4 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.46D-02 DEPred=-3.71D-02 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 7.09D-01 DXNew= 8.4853D-01 2.1261D+00 Trust test= 6.63D-01 RLast= 7.09D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00285 0.00298 0.00502 0.00607 Eigenvalues --- 0.01434 0.01689 0.02322 0.02936 0.03712 Eigenvalues --- 0.03736 0.04038 0.04260 0.04365 0.04594 Eigenvalues --- 0.05126 0.05166 0.05202 0.05266 0.05539 Eigenvalues --- 0.05553 0.05585 0.05654 0.05656 0.05986 Eigenvalues --- 0.06697 0.06885 0.06939 0.07561 0.07757 Eigenvalues --- 0.08368 0.08980 0.09299 0.10649 0.11730 Eigenvalues --- 0.13392 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16011 Eigenvalues --- 0.17934 0.20476 0.21428 0.23527 0.24373 Eigenvalues --- 0.25724 0.26197 0.26839 0.27820 0.28033 Eigenvalues --- 0.28669 0.28848 0.30411 0.34368 0.34375 Eigenvalues --- 0.34387 0.34436 0.34437 0.34466 0.34522 Eigenvalues --- 0.34580 0.34603 0.34632 0.34635 0.34642 Eigenvalues --- 0.34659 0.34940 0.34990 0.35014 0.87419 RFO step: Lambda=-1.10223682D-02 EMin= 2.56706706D-03 Quartic linear search produced a step of 0.02344. Iteration 1 RMS(Cart)= 0.03834685 RMS(Int)= 0.01212606 Iteration 2 RMS(Cart)= 0.00911833 RMS(Int)= 0.00142697 Iteration 3 RMS(Cart)= 0.00024092 RMS(Int)= 0.00140018 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00140018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95743 -0.00104 0.00014 -0.00743 -0.00745 2.94998 R2 2.92082 -0.00013 0.00008 -0.00345 -0.00366 2.91717 R3 2.06063 -0.00036 -0.00000 -0.00102 -0.00103 2.05961 R4 2.06187 0.00011 0.00001 0.00035 0.00036 2.06222 R5 2.94474 0.00438 0.00004 0.01546 0.01571 2.96045 R6 2.05881 -0.00027 0.00001 0.00070 0.00071 2.05952 R7 2.06245 0.00042 0.00001 0.00109 0.00110 2.06355 R8 2.93695 -0.00623 0.00037 -0.01774 -0.01536 2.92159 R9 2.95922 -0.00296 -0.00004 -0.00750 -0.00831 2.95091 R10 2.86582 -0.00044 0.00001 -0.00364 -0.00363 2.86219 R11 2.92339 -0.00620 0.00030 -0.01751 -0.01564 2.90775 R12 2.31188 -0.02665 0.00407 -0.06083 -0.05676 2.25511 R13 2.93284 -0.00271 -0.00001 -0.01445 -0.01582 2.91702 R14 2.06316 -0.00111 0.00000 -0.00428 -0.00428 2.05889 R15 2.05841 0.00173 0.00004 0.00569 0.00574 2.06415 R16 2.94463 0.00100 0.00003 0.01241 0.01125 2.95588 R17 2.06286 -0.00034 -0.00000 -0.00057 -0.00057 2.06229 R18 2.90535 0.00020 -0.00001 0.00195 0.00195 2.90729 R19 2.90078 0.00026 0.00001 0.00003 0.00004 2.90081 R20 2.05974 -0.00005 0.00000 -0.00105 -0.00105 2.05870 R21 2.06521 -0.00011 0.00000 -0.00008 -0.00008 2.06513 R22 2.06677 0.00000 0.00000 0.00014 0.00014 2.06691 R23 2.06725 -0.00024 0.00000 -0.00058 -0.00058 2.06667 R24 2.06527 0.00001 0.00001 0.00014 0.00014 2.06542 R25 2.05784 -0.00013 0.00000 -0.00019 -0.00019 2.05765 R26 2.06409 -0.00006 0.00001 -0.00003 -0.00002 2.06408 R27 2.06504 -0.00046 0.00001 -0.00072 -0.00070 2.06433 R28 2.06444 0.00030 0.00001 0.00063 0.00064 2.06507 A1 1.79329 0.00015 0.00011 0.00323 0.00261 1.79590 A2 1.94395 -0.00004 -0.00016 -0.00168 -0.00159 1.94237 A3 1.96088 0.00010 0.00005 0.00140 0.00160 1.96248 A4 1.94732 -0.00025 -0.00008 -0.00612 -0.00620 1.94112 A5 1.94943 0.00012 0.00006 0.00547 0.00595 1.95538 A6 1.87049 -0.00008 0.00002 -0.00219 -0.00229 1.86820 A7 1.81463 -0.00071 -0.00005 0.00024 -0.00003 1.81459 A8 1.96344 -0.00063 -0.00009 0.00070 0.00092 1.96436 A9 1.95814 0.00096 0.00015 -0.00478 -0.00483 1.95331 A10 1.94161 0.00029 -0.00003 -0.00177 -0.00194 1.93967 A11 1.91506 0.00034 0.00003 0.00965 0.00997 1.92503 A12 1.87170 -0.00021 -0.00001 -0.00357 -0.00362 1.86808 A13 1.71959 0.00055 -0.00112 0.02851 0.02749 1.74708 A14 1.78330 -0.00005 -0.00004 -0.00365 -0.00372 1.77958 A15 2.01829 -0.00041 0.00019 -0.00387 -0.00339 2.01490 A16 1.80694 -0.00199 0.00024 -0.02240 -0.02092 1.78603 A17 2.02405 0.00060 0.00031 -0.01209 -0.01261 2.01144 A18 2.06339 0.00105 0.00021 0.01493 0.01459 2.07799 A19 1.83920 0.00391 0.00024 0.01968 0.01612 1.85531 A20 2.18865 -0.00102 0.00207 0.02555 0.01522 2.20387 A21 2.19155 -0.00168 0.00191 0.03421 0.02405 2.21559 A22 1.77047 -0.00139 -0.00045 -0.00449 -0.00313 1.76734 A23 2.03059 -0.00384 0.00050 -0.06217 -0.06160 1.96899 A24 1.86102 0.00300 -0.00034 0.04620 0.04487 1.90589 A25 1.91910 0.00241 -0.00011 0.01419 0.01238 1.93148 A26 2.01344 -0.00019 0.00036 -0.00259 -0.00267 2.01077 A27 1.87303 -0.00020 0.00006 0.00611 0.00705 1.88008 A28 1.89193 0.00052 0.00050 -0.01338 -0.01295 1.87898 A29 1.78576 0.00061 -0.00021 0.01003 0.01040 1.79617 A30 2.01422 -0.00071 0.00018 -0.01358 -0.01354 2.00068 A31 1.78283 -0.00073 -0.00005 0.00173 0.00100 1.78383 A32 1.97313 0.00008 -0.00027 0.00657 0.00649 1.97962 A33 1.99314 0.00028 -0.00014 0.00992 0.00964 2.00278 A34 1.63959 -0.00011 0.00017 -0.00066 -0.00076 1.63883 A35 1.98653 -0.00049 -0.00018 -0.00445 -0.00469 1.98183 A36 2.00008 -0.00006 0.00002 -0.00547 -0.00521 1.99487 A37 1.98840 0.00049 -0.00002 0.01209 0.01234 2.00074 A38 1.98024 0.00014 -0.00005 0.00004 -0.00007 1.98016 A39 1.86726 0.00003 0.00005 -0.00116 -0.00129 1.86597 A40 1.98797 -0.00004 -0.00004 0.00080 0.00076 1.98873 A41 1.93054 -0.00033 -0.00002 -0.00237 -0.00239 1.92815 A42 1.92500 0.00003 0.00005 0.00079 0.00084 1.92584 A43 1.86998 0.00003 -0.00004 -0.00125 -0.00129 1.86869 A44 1.87685 0.00017 0.00004 0.00181 0.00185 1.87870 A45 1.86854 0.00017 0.00002 0.00024 0.00026 1.86879 A46 1.92378 -0.00092 0.00000 -0.00534 -0.00533 1.91844 A47 1.92661 0.00053 0.00002 0.00331 0.00332 1.92993 A48 1.98631 0.00039 -0.00001 0.00186 0.00185 1.98816 A49 1.87022 0.00012 -0.00000 0.00010 0.00010 1.87032 A50 1.87591 0.00025 0.00001 0.00098 0.00099 1.87690 A51 1.87650 -0.00038 -0.00002 -0.00096 -0.00098 1.87552 A52 1.94763 -0.00012 -0.00001 -0.00143 -0.00144 1.94619 A53 1.93131 -0.00020 0.00004 0.00114 0.00117 1.93248 A54 1.93596 0.00020 0.00003 0.00057 0.00060 1.93656 A55 1.87661 -0.00002 -0.00002 -0.00194 -0.00196 1.87465 A56 1.88723 0.00003 -0.00001 0.00109 0.00107 1.88830 A57 1.88263 0.00011 -0.00003 0.00057 0.00054 1.88317 D1 -0.05531 0.00052 -0.00012 0.03117 0.03146 -0.02385 D2 2.04743 0.00009 -0.00023 0.02957 0.02958 2.07701 D3 -2.12347 0.00005 -0.00020 0.02194 0.02204 -2.10142 D4 2.03150 0.00029 -0.00023 0.02503 0.02490 2.05640 D5 -2.14895 -0.00014 -0.00034 0.02342 0.02303 -2.12592 D6 -0.03666 -0.00017 -0.00031 0.01580 0.01549 -0.02117 D7 -2.15294 0.00024 -0.00028 0.02200 0.02195 -2.13099 D8 -0.05020 -0.00020 -0.00039 0.02039 0.02007 -0.03013 D9 2.06209 -0.00023 -0.00036 0.01277 0.01253 2.07462 D10 -1.21849 -0.00033 0.00000 -0.03139 -0.03099 -1.24948 D11 0.65662 -0.00071 0.00004 -0.02975 -0.02997 0.62666 D12 2.83172 -0.00033 -0.00019 -0.01804 -0.01843 2.81329 D13 2.98023 -0.00026 0.00017 -0.02833 -0.02764 2.95258 D14 -1.42785 -0.00063 0.00020 -0.02669 -0.02662 -1.45447 D15 0.74725 -0.00025 -0.00003 -0.01498 -0.01508 0.73217 D16 0.88703 -0.00007 0.00016 -0.02508 -0.02451 0.86252 D17 2.76214 -0.00044 0.00019 -0.02344 -0.02349 2.73865 D18 -1.34595 -0.00006 -0.00003 -0.01173 -0.01195 -1.35790 D19 1.28962 -0.00286 0.00005 -0.04210 -0.04109 1.24853 D20 -0.55910 -0.00091 0.00011 -0.02549 -0.02566 -0.58476 D21 -2.82465 -0.00196 -0.00025 -0.03935 -0.03935 -2.86400 D22 -0.82776 -0.00183 0.00020 -0.04214 -0.04115 -0.86891 D23 -2.67648 0.00012 0.00027 -0.02554 -0.02572 -2.70220 D24 1.34115 -0.00093 -0.00009 -0.03939 -0.03940 1.30175 D25 -2.89604 -0.00196 0.00021 -0.04277 -0.04181 -2.93786 D26 1.53842 -0.00001 0.00027 -0.02617 -0.02639 1.51204 D27 -0.72713 -0.00106 -0.00009 -0.04003 -0.04007 -0.76720 D28 -1.39503 0.00168 -0.00185 0.04664 0.04507 -1.34996 D29 1.38551 0.00475 0.00591 0.26877 0.27441 1.65991 D30 0.43405 0.00136 -0.00216 0.04613 0.04406 0.47811 D31 -3.06860 0.00442 0.00559 0.26826 0.27340 -2.79520 D32 2.72334 0.00150 -0.00147 0.03790 0.03683 2.76017 D33 -0.77931 0.00456 0.00629 0.26003 0.26617 -0.51314 D34 0.92824 0.00001 0.00005 0.00198 0.00197 0.93020 D35 2.99377 0.00036 0.00007 0.01398 0.01410 3.00787 D36 -1.13231 -0.00007 0.00000 0.00406 0.00413 -1.12817 D37 -0.85199 -0.00002 0.00119 -0.02119 -0.02049 -0.87248 D38 1.21354 0.00033 0.00121 -0.00920 -0.00836 1.20518 D39 -2.91253 -0.00010 0.00115 -0.01911 -0.01833 -2.93086 D40 -3.11770 0.00016 0.00041 0.00412 0.00447 -3.11323 D41 -1.05216 0.00050 0.00043 0.01611 0.01660 -1.03557 D42 1.10494 0.00007 0.00037 0.00620 0.00663 1.11158 D43 -3.11806 -0.00012 0.00035 -0.01286 -0.01248 -3.13054 D44 -1.02917 -0.00035 0.00034 -0.01549 -0.01512 -1.04429 D45 1.05964 -0.00022 0.00035 -0.01366 -0.01328 1.04636 D46 -1.11747 0.00075 -0.00078 0.01339 0.01232 -1.10515 D47 0.97141 0.00053 -0.00078 0.01076 0.00968 0.98109 D48 3.06022 0.00066 -0.00077 0.01259 0.01152 3.07174 D49 1.04382 -0.00061 0.00005 -0.01734 -0.01702 1.02680 D50 3.13270 -0.00084 0.00005 -0.01997 -0.01965 3.11305 D51 -1.06167 -0.00071 0.00006 -0.01814 -0.01781 -1.07949 D52 0.18290 -0.00082 0.00223 -0.04407 -0.04175 0.14115 D53 -1.89860 -0.00088 0.00241 -0.02674 -0.02504 -1.92364 D54 2.29648 -0.00044 0.00227 -0.02985 -0.02688 2.26959 D55 -2.59686 -0.00408 -0.00562 -0.26434 -0.27071 -2.86757 D56 1.60483 -0.00414 -0.00544 -0.24702 -0.25400 1.35083 D57 -0.48328 -0.00370 -0.00558 -0.25012 -0.25584 -0.73912 D58 1.13192 0.00177 -0.00166 0.04005 0.03794 1.16985 D59 -0.74522 0.00122 -0.00157 0.03268 0.03034 -0.71488 D60 -2.89513 0.00131 -0.00122 0.01602 0.01441 -2.88072 D61 -2.99191 -0.00235 -0.00138 -0.02833 -0.02973 -3.02164 D62 1.41414 -0.00289 -0.00130 -0.03571 -0.03733 1.37681 D63 -0.73577 -0.00281 -0.00095 -0.05237 -0.05326 -0.78903 D64 -0.87127 -0.00087 -0.00114 -0.01109 -0.01257 -0.88384 D65 -2.74840 -0.00141 -0.00105 -0.01846 -0.02017 -2.76857 D66 1.38488 -0.00133 -0.00070 -0.03512 -0.03610 1.34878 D67 -0.97487 -0.00036 -0.00003 0.01289 0.01278 -0.96209 D68 -3.03887 0.00011 0.00009 0.01449 0.01461 -3.02425 D69 1.10195 -0.00044 0.00007 0.00634 0.00644 1.10838 D70 0.98300 0.00016 0.00042 0.00232 0.00255 0.98555 D71 -1.08099 0.00062 0.00054 0.00391 0.00438 -1.07661 D72 3.05982 0.00008 0.00052 -0.00424 -0.00379 3.05602 D73 3.11932 -0.00007 -0.00002 0.01686 0.01651 3.13583 D74 1.05533 0.00039 0.00010 0.01845 0.01834 1.07367 D75 -1.08705 -0.00016 0.00008 0.01030 0.01017 -1.07688 D76 -0.90651 0.00033 0.00038 0.01778 0.01831 -0.88820 D77 1.20078 0.00009 0.00028 0.01496 0.01540 1.21618 D78 -3.01862 0.00011 0.00032 0.01428 0.01475 -3.00387 D79 0.94607 0.00019 0.00048 0.02144 0.02182 0.96790 D80 3.05337 -0.00004 0.00038 0.01863 0.01891 3.07228 D81 -1.16604 -0.00003 0.00042 0.01794 0.01826 -1.14778 D82 -3.13411 0.00074 0.00044 0.02911 0.02950 -3.10461 D83 -1.02681 0.00051 0.00034 0.02630 0.02658 -1.00023 D84 1.03697 0.00052 0.00038 0.02561 0.02594 1.06290 D85 2.98744 0.00014 0.00014 -0.00195 -0.00189 2.98555 D86 -1.23309 0.00005 0.00015 -0.00309 -0.00303 -1.23611 D87 0.87860 0.00022 0.00014 -0.00059 -0.00054 0.87806 D88 1.13175 0.00023 -0.00006 0.00206 0.00214 1.13389 D89 -3.08878 0.00014 -0.00005 0.00092 0.00101 -3.08777 D90 -0.97710 0.00031 -0.00006 0.00342 0.00350 -0.97360 D91 -1.07612 -0.00053 -0.00004 -0.01275 -0.01284 -1.08897 D92 0.98653 -0.00062 -0.00003 -0.01390 -0.01398 0.97256 D93 3.09822 -0.00045 -0.00004 -0.01140 -0.01149 3.08673 Item Value Threshold Converged? Maximum Force 0.026646 0.000450 NO RMS Force 0.002458 0.000300 NO Maximum Displacement 0.516458 0.001800 NO RMS Displacement 0.046486 0.001200 NO Predicted change in Energy=-8.197175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039921 -0.025353 -0.012906 2 6 0 -0.046034 -0.036004 1.548107 3 6 0 1.472680 -0.024004 1.932304 4 6 0 1.839832 1.426000 1.541256 5 6 0 1.977037 1.438462 0.008718 6 6 0 1.465326 0.027311 -0.351227 7 6 0 2.106861 -0.853344 0.771073 8 6 0 3.645271 -0.853891 0.785001 9 1 0 4.087186 0.139508 0.853525 10 1 0 4.019655 -1.430774 1.634293 11 1 0 4.033547 -1.327627 -0.121163 12 6 0 1.660169 -2.321271 0.726110 13 1 0 2.015835 -2.790901 -0.195293 14 1 0 2.092042 -2.879945 1.560349 15 1 0 0.580394 -2.455509 0.767191 16 1 0 1.713622 -0.277614 -1.369234 17 1 0 3.006706 1.570089 -0.322192 18 1 0 1.389003 2.264305 -0.397873 19 8 0 1.862417 2.369884 2.271095 20 6 0 1.784659 -0.405552 3.364475 21 1 0 2.857599 -0.365245 3.565000 22 1 0 1.295877 0.278487 4.061982 23 1 0 1.434177 -1.416907 3.584730 24 1 0 -0.564889 0.824612 1.969901 25 1 0 -0.530787 -0.929177 1.947716 26 1 0 -0.503698 -0.925254 -0.416593 27 1 0 -0.582417 0.826759 -0.425822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.561061 0.000000 3 C 2.464104 1.566603 0.000000 4 C 2.838189 2.386209 1.546037 0.000000 5 C 2.492257 2.938807 2.468474 1.538717 0.000000 6 C 1.543698 2.428104 2.284119 2.382872 1.543618 7 C 2.430816 2.430387 1.561553 2.420722 2.418763 8 C 3.860541 3.857072 2.593293 3.004901 2.939473 9 H 4.220296 4.194849 2.833044 2.679297 2.617959 10 H 4.600938 4.299144 2.924875 3.594641 3.879085 11 H 4.277941 4.593227 3.531883 3.893390 3.449254 12 C 2.950880 2.968038 2.601440 3.839111 3.840657 13 H 3.450747 3.857487 3.532337 4.563861 4.234458 14 H 3.894752 3.558022 2.945905 4.313367 4.590144 15 H 2.626595 2.618443 2.840049 4.153489 4.205818 16 H 2.231182 3.415500 3.320019 3.374786 2.216542 17 H 3.452974 3.923873 3.158658 2.203360 1.089517 18 H 2.726272 3.337303 3.266969 2.160144 1.092299 19 O 3.817423 3.154869 2.448954 1.193354 2.449292 20 C 3.857506 2.605225 1.514604 2.584909 3.833862 21 H 4.616554 3.550683 2.167981 2.887897 4.083612 22 H 4.298999 2.866915 2.158307 2.822540 4.270652 23 H 4.129453 2.871542 2.161521 3.524551 4.608220 24 H 2.220260 1.089853 2.207544 2.515568 3.268705 25 H 2.214021 1.091985 2.198513 3.366289 3.956591 26 H 1.089896 2.204601 3.199318 3.854049 3.452838 27 H 1.091282 2.220014 3.241602 3.177385 2.667173 6 7 8 9 10 6 C 0.000000 7 C 1.564186 0.000000 8 C 2.611454 1.538474 0.000000 9 H 2.887588 2.216809 1.089415 0.000000 10 H 3.548647 2.176546 1.092819 1.754978 0.000000 11 H 2.912825 2.175580 1.093763 1.762209 1.758538 12 C 2.591226 1.535045 2.469271 3.458624 2.680476 13 H 2.875707 2.167089 2.714415 3.738691 3.035230 14 H 3.535397 2.174922 2.668067 3.687452 2.412728 15 H 2.863278 2.212928 3.458175 4.363389 3.691946 16 H 1.091315 2.251004 2.950270 3.278484 3.958376 17 H 2.181023 2.806774 2.740314 2.143900 3.722778 18 H 2.238782 3.406096 4.026547 3.655263 4.970275 19 O 3.538630 3.563568 3.972375 3.454516 4.416355 20 C 3.754436 2.651427 3.211942 3.450159 3.006630 21 H 4.174849 2.933918 2.930460 3.019728 2.492661 22 H 4.423598 3.573348 4.188142 4.254988 4.029171 23 H 4.192672 2.947333 3.611704 4.113437 3.238687 24 H 3.185136 3.375051 4.684742 4.832956 5.120297 25 H 3.191313 2.889191 4.335555 4.864671 4.588721 26 H 2.188311 2.868926 4.320054 4.880894 4.992234 27 H 2.199530 3.389325 4.707869 4.890218 5.524454 11 12 13 14 15 11 H 0.000000 12 C 2.708897 0.000000 13 H 2.493557 1.093634 0.000000 14 H 3.001102 1.092971 1.759550 0.000000 15 H 3.739727 1.088863 1.760499 1.759069 0.000000 16 H 2.835889 2.927432 2.790355 3.936723 3.254497 17 H 3.080840 4.249091 4.473942 4.917659 4.824851 18 H 4.469022 4.729098 5.097947 5.549072 4.928272 19 O 4.910020 4.943158 5.721915 5.302697 5.214377 20 C 4.249399 3.262889 4.291304 3.077659 3.521146 21 H 3.987083 3.649544 4.553260 3.305817 4.169245 22 H 5.251013 4.244937 5.297535 4.107036 4.340772 23 H 4.527509 3.006768 4.063836 2.582903 3.121886 24 H 5.490928 4.049009 4.941673 4.577200 3.676599 25 H 5.027143 2.868891 3.813632 3.291623 2.226669 26 H 4.564622 2.817260 3.142874 3.803548 2.217719 27 H 5.103070 4.033142 4.459991 4.983700 3.680855 16 17 18 19 20 16 H 0.000000 17 H 2.486437 0.000000 18 H 2.740487 1.761996 0.000000 19 O 4.503707 2.945201 2.712685 0.000000 20 C 4.735971 4.357531 4.630328 2.984052 0.000000 21 H 5.065869 4.344884 4.977517 3.185201 1.092262 22 H 5.475570 4.880180 4.882873 2.811082 1.092398 23 H 5.090957 5.163239 5.423512 4.030981 1.092789 24 H 4.190027 4.308795 3.390687 2.893164 2.996417 25 H 4.057593 4.890059 4.402920 4.088497 2.764540 26 H 2.498693 4.307968 3.708902 4.866221 4.450072 27 H 2.716884 3.666754 2.440044 3.953709 4.635514 21 22 23 24 25 21 H 0.000000 22 H 1.760784 0.000000 23 H 1.769890 1.766708 0.000000 24 H 3.958981 2.852631 3.410036 0.000000 25 H 3.796682 3.043892 2.603610 1.754261 0.000000 26 H 5.240707 4.974444 4.472993 2.959920 2.364467 27 H 5.401967 4.895812 5.018488 2.395788 2.952907 26 27 26 H 0.000000 27 H 1.753805 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251066 -1.754314 -0.992983 2 6 0 0.276671 -0.434379 -1.638102 3 6 0 0.258923 0.596455 -0.458564 4 6 0 1.438223 0.062024 0.386342 5 6 0 0.908065 -1.173096 1.135384 6 6 0 -0.478011 -1.351268 0.479788 7 6 0 -0.981577 0.125152 0.364526 8 6 0 -1.140501 0.855319 1.709331 9 1 0 -0.237018 0.862557 2.318012 10 1 0 -1.426245 1.897552 1.546991 11 1 0 -1.935406 0.392892 2.301450 12 6 0 -2.319158 0.258383 -0.376751 13 1 0 -3.112015 -0.233218 0.193987 14 1 0 -2.599191 1.310015 -0.477918 15 1 0 -2.315712 -0.176268 -1.375095 16 1 0 -1.139049 -2.017303 1.036917 17 1 0 0.807790 -1.006250 2.207370 18 1 0 1.601040 -2.005133 0.991797 19 8 0 2.567504 0.445524 0.344585 20 6 0 0.362563 2.051911 -0.864681 21 1 0 0.355327 2.711982 0.005543 22 1 0 1.292549 2.236556 -1.407236 23 1 0 -0.468025 2.336205 -1.515442 24 1 0 1.279732 -0.542611 -2.050332 25 1 0 -0.367712 -0.091685 -2.450359 26 1 0 -1.180305 -2.079372 -1.460664 27 1 0 0.459410 -2.577235 -1.087433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4605588 1.1691381 1.0838506 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 415 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 590 primitive gaussians, 415 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 685.9605284185 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 393 RedAO= T EigKep= 3.44D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262143/Gau-5319.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.997925 0.049366 -0.028348 0.030097 Ang= 7.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -466.059296766 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0045 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 0.000237560 -0.001323881 0.001435846 2 6 -0.000221973 -0.000322119 -0.001728973 3 6 -0.001875533 0.002601923 0.000038710 4 6 0.000887209 -0.018852282 -0.012476008 5 6 -0.005962660 -0.001662915 -0.000126690 6 6 0.002486008 0.001319622 -0.000584644 7 6 0.000806355 -0.000532583 -0.000566757 8 6 -0.000175948 0.000110178 -0.000622255 9 1 0.000143372 0.000501344 0.000417801 10 1 -0.000414051 -0.000059931 -0.000170866 11 1 -0.000022808 0.000334212 -0.000113254 12 6 -0.000172908 -0.000404435 0.000139705 13 1 -0.000002064 -0.000060911 -0.000089872 14 1 -0.000081087 0.000026755 -0.000052442 15 1 0.000002252 0.000028898 -0.000140924 16 1 -0.000634927 -0.000429919 0.000062379 17 1 0.001511937 0.003029928 0.003294383 18 1 0.000005835 -0.001132614 -0.001475541 19 8 0.004304817 0.015307314 0.011819489 20 6 -0.001331917 0.001005531 0.000537535 21 1 -0.000080175 0.000143269 0.000160353 22 1 0.000427583 0.000161558 -0.000414674 23 1 -0.000008710 -0.000091517 0.000115757 24 1 -0.000551588 0.000052135 0.000810896 25 1 0.000803791 0.000063477 0.000085116 26 1 -0.000653687 -0.000041207 -0.000275564 27 1 0.000573317 0.000228173 -0.000079507 ------------------------------------------------------------------- Cartesian Forces: Max 0.018852282 RMS 0.003519651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019417285 RMS 0.001598714 Search for a local minimum. Step number 5 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.25D-03 DEPred=-8.20D-03 R= 7.63D-01 TightC=F SS= 1.41D+00 RLast= 6.98D-01 DXNew= 1.4270D+00 2.0946D+00 Trust test= 7.63D-01 RLast= 6.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00285 0.00295 0.00502 0.00750 Eigenvalues --- 0.01650 0.01751 0.02308 0.02966 0.03663 Eigenvalues --- 0.03782 0.03889 0.04051 0.04392 0.04613 Eigenvalues --- 0.05122 0.05154 0.05202 0.05243 0.05547 Eigenvalues --- 0.05557 0.05593 0.05597 0.05648 0.05976 Eigenvalues --- 0.06721 0.06901 0.06954 0.07581 0.07743 Eigenvalues --- 0.08283 0.08945 0.09293 0.10608 0.11813 Eigenvalues --- 0.13168 0.15984 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.18033 0.20637 0.22991 0.23933 0.24440 Eigenvalues --- 0.25619 0.26180 0.26658 0.27784 0.28001 Eigenvalues --- 0.28672 0.28848 0.30411 0.34368 0.34375 Eigenvalues --- 0.34387 0.34435 0.34437 0.34464 0.34518 Eigenvalues --- 0.34578 0.34597 0.34635 0.34640 0.34649 Eigenvalues --- 0.34666 0.34945 0.34990 0.35016 0.99142 RFO step: Lambda=-3.10446009D-03 EMin= 2.56715038D-03 Quartic linear search produced a step of 0.22088. Iteration 1 RMS(Cart)= 0.04547625 RMS(Int)= 0.00202917 Iteration 2 RMS(Cart)= 0.00239101 RMS(Int)= 0.00052093 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00052090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94998 -0.00019 -0.00165 -0.00480 -0.00640 2.94358 R2 2.91717 0.00025 -0.00081 -0.00219 -0.00306 2.91410 R3 2.05961 0.00041 -0.00023 0.00137 0.00114 2.06075 R4 2.06222 -0.00008 0.00008 -0.00027 -0.00019 2.06203 R5 2.96045 -0.00005 0.00347 0.00129 0.00484 2.96529 R6 2.05952 0.00062 0.00016 0.00175 0.00190 2.06143 R7 2.06355 -0.00038 0.00024 -0.00127 -0.00102 2.06253 R8 2.92159 -0.00215 -0.00339 -0.01476 -0.01772 2.90386 R9 2.95091 0.00079 -0.00184 0.00596 0.00332 2.95423 R10 2.86219 -0.00014 -0.00080 -0.00030 -0.00110 2.86109 R11 2.90775 -0.00156 -0.00345 -0.01229 -0.01477 2.89298 R12 2.25511 0.01942 -0.01254 0.03467 0.02214 2.27725 R13 2.91702 -0.00096 -0.00349 -0.00228 -0.00574 2.91128 R14 2.05889 0.00080 -0.00094 0.00269 0.00175 2.06064 R15 2.06415 -0.00031 0.00127 -0.00124 0.00003 2.06417 R16 2.95588 -0.00095 0.00249 0.00100 0.00282 2.95870 R17 2.06229 -0.00008 -0.00013 -0.00032 -0.00045 2.06184 R18 2.90729 -0.00048 0.00043 -0.00199 -0.00156 2.90573 R19 2.90081 0.00047 0.00001 0.00196 0.00197 2.90278 R20 2.05870 0.00054 -0.00023 0.00185 0.00162 2.06032 R21 2.06513 -0.00024 -0.00002 -0.00085 -0.00087 2.06426 R22 2.06691 -0.00006 0.00003 -0.00023 -0.00020 2.06672 R23 2.06667 0.00010 -0.00013 0.00029 0.00017 2.06683 R24 2.06542 -0.00009 0.00003 -0.00033 -0.00030 2.06512 R25 2.05765 -0.00001 -0.00004 -0.00008 -0.00012 2.05753 R26 2.06408 -0.00005 -0.00000 -0.00022 -0.00022 2.06386 R27 2.06433 -0.00035 -0.00016 -0.00136 -0.00151 2.06282 R28 2.06507 0.00011 0.00014 0.00037 0.00051 2.06558 A1 1.79590 0.00008 0.00058 -0.00240 -0.00263 1.79327 A2 1.94237 0.00029 -0.00035 0.00726 0.00756 1.94992 A3 1.96248 -0.00020 0.00035 -0.00389 -0.00380 1.95868 A4 1.94112 0.00016 -0.00137 0.00994 0.00869 1.94981 A5 1.95538 -0.00031 0.00131 -0.01094 -0.00932 1.94606 A6 1.86820 -0.00002 -0.00051 0.00027 -0.00034 1.86786 A7 1.81459 -0.00003 -0.00001 0.00466 0.00409 1.81868 A8 1.96436 0.00013 0.00020 0.00989 0.00983 1.97419 A9 1.95331 0.00036 -0.00107 -0.00347 -0.00404 1.94927 A10 1.93967 -0.00005 -0.00043 0.00541 0.00499 1.94466 A11 1.92503 -0.00033 0.00220 -0.01528 -0.01285 1.91217 A12 1.86808 -0.00009 -0.00080 -0.00160 -0.00246 1.86562 A13 1.74708 0.00091 0.00607 0.02804 0.03372 1.78080 A14 1.77958 -0.00030 -0.00082 0.00418 0.00377 1.78335 A15 2.01490 -0.00048 -0.00075 -0.00690 -0.00770 2.00720 A16 1.78603 -0.00068 -0.00462 -0.02205 -0.02746 1.75857 A17 2.01144 -0.00057 -0.00278 -0.01085 -0.01278 1.99866 A18 2.07799 0.00111 0.00322 0.01040 0.01340 2.09138 A19 1.85531 0.00058 0.00356 0.00846 0.00808 1.86339 A20 2.20387 0.00052 0.00336 -0.00011 0.00184 2.20570 A21 2.21559 -0.00115 0.00531 -0.00923 -0.00530 2.21030 A22 1.76734 0.00040 -0.00069 0.00894 0.00602 1.77336 A23 1.96899 -0.00297 -0.01361 -0.04831 -0.06076 1.90823 A24 1.90589 0.00126 0.00991 0.02154 0.03197 1.93786 A25 1.93148 0.00192 0.00274 0.02495 0.02776 1.95924 A26 2.01077 -0.00043 -0.00059 -0.00329 -0.00353 2.00724 A27 1.88008 -0.00031 0.00156 -0.00567 -0.00417 1.87591 A28 1.87898 -0.00019 -0.00286 -0.01592 -0.01899 1.85998 A29 1.79617 -0.00021 0.00230 -0.00472 -0.00176 1.79441 A30 2.00068 0.00003 -0.00299 -0.00434 -0.00746 1.99322 A31 1.78383 -0.00012 0.00022 0.01419 0.01307 1.79690 A32 1.97962 0.00054 0.00143 0.00773 0.00979 1.98941 A33 2.00278 -0.00014 0.00213 0.00295 0.00497 2.00775 A34 1.63883 0.00007 -0.00017 -0.00086 -0.00178 1.63704 A35 1.98183 -0.00044 -0.00104 -0.00338 -0.00433 1.97750 A36 1.99487 0.00031 -0.00115 0.00477 0.00409 1.99896 A37 2.00074 -0.00019 0.00272 -0.00456 -0.00180 1.99894 A38 1.98016 -0.00022 -0.00002 -0.00200 -0.00151 1.97866 A39 1.86597 0.00039 -0.00028 0.00502 0.00440 1.87037 A40 1.98873 -0.00004 0.00017 -0.00056 -0.00040 1.98833 A41 1.92815 -0.00051 -0.00053 -0.00420 -0.00473 1.92342 A42 1.92584 0.00013 0.00019 0.00167 0.00185 1.92769 A43 1.86869 0.00018 -0.00029 -0.00019 -0.00048 1.86821 A44 1.87870 0.00003 0.00041 0.00127 0.00168 1.88038 A45 1.86879 0.00024 0.00006 0.00226 0.00232 1.87111 A46 1.91844 0.00003 -0.00118 -0.00004 -0.00122 1.91722 A47 1.92993 0.00007 0.00073 0.00066 0.00139 1.93132 A48 1.98816 -0.00006 0.00041 -0.00040 0.00001 1.98817 A49 1.87032 -0.00001 0.00002 0.00032 0.00034 1.87066 A50 1.87690 -0.00005 0.00022 -0.00095 -0.00073 1.87617 A51 1.87552 0.00002 -0.00022 0.00042 0.00021 1.87572 A52 1.94619 0.00016 -0.00032 0.00071 0.00039 1.94658 A53 1.93248 -0.00044 0.00026 -0.00448 -0.00423 1.92826 A54 1.93656 0.00026 0.00013 0.00289 0.00302 1.93958 A55 1.87465 -0.00011 -0.00043 -0.00295 -0.00339 1.87126 A56 1.88830 -0.00008 0.00024 0.00099 0.00122 1.88952 A57 1.88317 0.00020 0.00012 0.00285 0.00297 1.88614 D1 -0.02385 -0.00015 0.00695 -0.03978 -0.03267 -0.05653 D2 2.07701 -0.00016 0.00653 -0.02507 -0.01867 2.05835 D3 -2.10142 0.00008 0.00487 -0.02259 -0.01778 -2.11920 D4 2.05640 0.00023 0.00550 -0.02598 -0.02029 2.03612 D5 -2.12592 0.00022 0.00509 -0.01128 -0.00628 -2.13220 D6 -0.02117 0.00046 0.00342 -0.00880 -0.00539 -0.02656 D7 -2.13099 0.00028 0.00485 -0.02321 -0.01804 -2.14903 D8 -0.03013 0.00026 0.00443 -0.00851 -0.00403 -0.03416 D9 2.07462 0.00051 0.00277 -0.00603 -0.00314 2.07148 D10 -1.24948 0.00074 -0.00685 0.02474 0.01929 -1.23019 D11 0.62666 0.00046 -0.00662 0.03306 0.02655 0.65321 D12 2.81329 0.00015 -0.00407 0.03072 0.02703 2.84032 D13 2.95258 0.00028 -0.00611 0.01281 0.00769 2.96028 D14 -1.45447 -0.00001 -0.00588 0.02113 0.01495 -1.43951 D15 0.73217 -0.00031 -0.00333 0.01879 0.01543 0.74760 D16 0.86252 0.00040 -0.00541 0.01306 0.00853 0.87104 D17 2.73865 0.00011 -0.00519 0.02137 0.01578 2.75444 D18 -1.35790 -0.00019 -0.00264 0.01904 0.01626 -1.34164 D19 1.24853 -0.00033 -0.00908 0.01964 0.00947 1.25800 D20 -0.58476 0.00021 -0.00567 0.03430 0.02831 -0.55646 D21 -2.86400 -0.00066 -0.00869 0.02211 0.01311 -2.85089 D22 -0.86891 -0.00045 -0.00909 0.00217 -0.00752 -0.87643 D23 -2.70220 0.00010 -0.00568 0.01682 0.01132 -2.69088 D24 1.30175 -0.00077 -0.00870 0.00464 -0.00388 1.29787 D25 -2.93786 -0.00009 -0.00924 0.01054 0.00063 -2.93722 D26 1.51204 0.00045 -0.00583 0.02519 0.01947 1.53150 D27 -0.76720 -0.00042 -0.00885 0.01301 0.00427 -0.76293 D28 -1.34996 0.00137 0.00995 0.09051 0.10089 -1.24907 D29 1.65991 0.00086 0.06061 0.08300 0.14376 1.80367 D30 0.47811 0.00114 0.00973 0.09723 0.10669 0.58480 D31 -2.79520 0.00063 0.06039 0.08972 0.14956 -2.64565 D32 2.76017 0.00164 0.00813 0.08539 0.09397 2.85414 D33 -0.51314 0.00113 0.05879 0.07788 0.13683 -0.37631 D34 0.93020 0.00026 0.00043 -0.01533 -0.01479 0.91541 D35 3.00787 -0.00006 0.00311 -0.02205 -0.01915 2.98872 D36 -1.12817 0.00037 0.00091 -0.01409 -0.01339 -1.14156 D37 -0.87248 -0.00044 -0.00453 -0.04021 -0.04394 -0.91643 D38 1.20518 -0.00076 -0.00185 -0.04694 -0.04830 1.15688 D39 -2.93086 -0.00033 -0.00405 -0.03897 -0.04253 -2.97339 D40 -3.11323 0.00013 0.00099 -0.01358 -0.01223 -3.12546 D41 -1.03557 -0.00019 0.00367 -0.02031 -0.01659 -1.05215 D42 1.11158 0.00024 0.00147 -0.01234 -0.01082 1.10076 D43 -3.13054 0.00000 -0.00276 -0.00805 -0.01068 -3.14122 D44 -1.04429 -0.00032 -0.00334 -0.01428 -0.01750 -1.06179 D45 1.04636 -0.00019 -0.00293 -0.01177 -0.01458 1.03178 D46 -1.10515 0.00043 0.00272 0.01609 0.01892 -1.08623 D47 0.98109 0.00011 0.00214 0.00986 0.01211 0.99320 D48 3.07174 0.00024 0.00254 0.01237 0.01503 3.08677 D49 1.02680 -0.00010 -0.00376 -0.01700 -0.02099 1.00581 D50 3.11305 -0.00042 -0.00434 -0.02323 -0.02781 3.08524 D51 -1.07949 -0.00029 -0.00393 -0.02072 -0.02489 -1.10438 D52 0.14115 -0.00153 -0.00922 -0.11052 -0.12026 0.02089 D53 -1.92364 -0.00268 -0.00553 -0.12321 -0.12900 -2.05264 D54 2.26959 -0.00125 -0.00594 -0.09979 -0.10591 2.16368 D55 -2.86757 -0.00118 -0.05979 -0.10387 -0.16398 -3.03154 D56 1.35083 -0.00233 -0.05610 -0.11655 -0.17272 1.17811 D57 -0.73912 -0.00090 -0.05651 -0.09314 -0.14963 -0.88875 D58 1.16985 0.00077 0.00838 0.07941 0.08744 1.25729 D59 -0.71488 0.00111 0.00670 0.08413 0.09054 -0.62434 D60 -2.88072 0.00105 0.00318 0.06673 0.06978 -2.81094 D61 -3.02164 -0.00160 -0.00657 0.03950 0.03245 -2.98919 D62 1.37681 -0.00126 -0.00824 0.04421 0.03555 1.41237 D63 -0.78903 -0.00131 -0.01176 0.02682 0.01479 -0.77424 D64 -0.88384 -0.00080 -0.00278 0.04940 0.04666 -0.83718 D65 -2.76857 -0.00046 -0.00446 0.05411 0.04976 -2.71880 D66 1.34878 -0.00052 -0.00797 0.03672 0.02900 1.37778 D67 -0.96209 -0.00032 0.00282 -0.01086 -0.00816 -0.97025 D68 -3.02425 0.00021 0.00323 -0.00504 -0.00164 -3.02589 D69 1.10838 -0.00000 0.00142 -0.00653 -0.00495 1.10344 D70 0.98555 -0.00063 0.00056 -0.02480 -0.02486 0.96069 D71 -1.07661 -0.00011 0.00097 -0.01898 -0.01834 -1.09495 D72 3.05602 -0.00031 -0.00084 -0.02047 -0.02165 3.03438 D73 3.13583 -0.00012 0.00365 -0.00378 -0.00051 3.13532 D74 1.07367 0.00041 0.00405 0.00205 0.00601 1.07968 D75 -1.07688 0.00020 0.00225 0.00056 0.00270 -1.07418 D76 -0.88820 0.00051 0.00405 0.03953 0.04399 -0.84421 D77 1.21618 0.00034 0.00340 0.03580 0.03963 1.25581 D78 -3.00387 0.00040 0.00326 0.03703 0.04070 -2.96317 D79 0.96790 0.00022 0.00482 0.03373 0.03811 1.00601 D80 3.07228 0.00005 0.00418 0.03000 0.03375 3.10603 D81 -1.14778 0.00011 0.00403 0.03123 0.03483 -1.11295 D82 -3.10461 0.00011 0.00652 0.03182 0.03835 -3.06626 D83 -1.00023 -0.00006 0.00587 0.02810 0.03398 -0.96624 D84 1.06290 0.00000 0.00573 0.02932 0.03506 1.09796 D85 2.98555 0.00005 -0.00042 0.00633 0.00571 2.99126 D86 -1.23611 0.00009 -0.00067 0.00709 0.00623 -1.22988 D87 0.87806 0.00013 -0.00012 0.00785 0.00754 0.88560 D88 1.13389 -0.00008 0.00047 0.00580 0.00645 1.14034 D89 -3.08777 -0.00004 0.00022 0.00657 0.00697 -3.08081 D90 -0.97360 -0.00000 0.00077 0.00733 0.00828 -0.96532 D91 -1.08897 0.00001 -0.00284 0.00927 0.00645 -1.08252 D92 0.97256 0.00005 -0.00309 0.01003 0.00696 0.97952 D93 3.08673 0.00009 -0.00254 0.01079 0.00827 3.09500 Item Value Threshold Converged? Maximum Force 0.019417 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.436423 0.001800 NO RMS Displacement 0.045608 0.001200 NO Predicted change in Energy=-2.023955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039793 -0.048639 -0.021545 2 6 0 -0.049088 -0.022339 1.535878 3 6 0 1.469751 -0.026336 1.930072 4 6 0 1.905967 1.394230 1.538886 5 6 0 1.929926 1.443220 0.008958 6 6 0 1.464437 0.020212 -0.354038 7 6 0 2.109168 -0.857608 0.770729 8 6 0 3.646649 -0.843990 0.788719 9 1 0 4.078724 0.151067 0.897654 10 1 0 4.019576 -1.447597 1.619283 11 1 0 4.043419 -1.280540 -0.132198 12 6 0 1.669385 -2.328615 0.722898 13 1 0 2.035811 -2.796094 -0.195482 14 1 0 2.095401 -2.885792 1.560934 15 1 0 0.589930 -2.467752 0.752877 16 1 0 1.711488 -0.280764 -1.373269 17 1 0 2.946705 1.644189 -0.329919 18 1 0 1.293620 2.247292 -0.367515 19 8 0 2.093362 2.316938 2.291004 20 6 0 1.756299 -0.397444 3.369667 21 1 0 2.827504 -0.382045 3.581954 22 1 0 1.282071 0.313344 4.048985 23 1 0 1.375241 -1.395065 3.602739 24 1 0 -0.564946 0.846763 1.946404 25 1 0 -0.536725 -0.906038 1.951251 26 1 0 -0.498276 -0.957517 -0.412604 27 1 0 -0.583459 0.793965 -0.451802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557673 0.000000 3 C 2.467393 1.569165 0.000000 4 C 2.881458 2.414315 1.536658 0.000000 5 C 2.471106 2.897559 2.462120 1.530900 0.000000 6 C 1.542076 2.421642 2.284590 2.380343 1.540583 7 C 2.429025 2.437457 1.563311 2.387914 2.430274 8 C 3.857326 3.858993 2.590391 2.932977 2.964202 9 H 4.224570 4.180458 2.811422 2.584087 2.660220 10 H 4.596507 4.311884 2.935673 3.542568 3.913643 11 H 4.266433 4.595015 3.528420 3.809937 3.450456 12 C 2.945128 2.988812 2.607223 3.818558 3.847640 13 H 3.447738 3.877903 3.536942 4.536927 4.245561 14 H 3.887510 3.577545 2.950286 4.284269 4.601778 15 H 2.616942 2.646031 2.849629 4.155077 4.200560 16 H 2.224416 3.410213 3.321932 3.365126 2.220447 17 H 3.446727 3.902985 3.174839 2.153613 1.090442 18 H 2.677496 3.252230 3.237177 2.176477 1.092314 19 O 3.936266 3.260756 2.451550 1.205068 2.449047 20 C 3.853301 2.600559 1.514022 2.565980 3.835695 21 H 4.617115 3.548323 2.167657 2.859809 4.111391 22 H 4.295063 2.863629 2.154158 2.803240 4.244779 23 H 4.117112 2.860944 2.163369 3.510174 4.612895 24 H 2.224939 1.090861 2.214173 2.563436 3.214630 25 H 2.207713 1.091443 2.190952 3.380536 3.921209 26 H 1.090501 2.207467 3.198180 3.888369 3.440555 27 H 1.091181 2.214221 3.249906 3.243516 2.636463 6 7 8 9 10 6 C 0.000000 7 C 1.565678 0.000000 8 C 2.610515 1.537647 0.000000 9 H 2.901439 2.216458 1.090273 0.000000 10 H 3.546434 2.172047 1.092360 1.754986 0.000000 11 H 2.896950 2.176115 1.093659 1.763899 1.759591 12 C 2.592062 1.536085 2.473462 3.461831 2.665163 13 H 2.878053 2.167181 2.715540 3.748893 3.007846 14 H 3.536961 2.176727 2.677992 3.687278 2.402968 15 H 2.860067 2.213812 3.461418 4.364728 3.681554 16 H 1.091079 2.255577 2.955717 3.308682 3.955266 17 H 2.198863 2.858651 2.816435 2.240048 3.809144 18 H 2.233662 3.406043 4.053351 3.708317 5.003040 19 O 3.559037 3.519834 3.828972 3.251781 4.281733 20 C 3.758403 2.662845 3.230188 3.435894 3.047800 21 H 4.184709 2.940264 2.947295 3.009189 2.531504 22 H 4.416536 3.578013 4.190463 4.216454 4.061810 23 H 4.203218 2.974523 3.658098 4.125146 3.305959 24 H 3.177045 3.382008 4.683632 4.811189 5.137016 25 H 3.190132 2.897710 4.342343 4.850763 4.600366 26 H 2.193542 2.865139 4.316997 4.888216 4.977924 27 H 2.191376 3.387110 4.702723 4.895947 5.522854 11 12 13 14 15 11 H 0.000000 12 C 2.732341 0.000000 13 H 2.516227 1.093721 0.000000 14 H 3.039458 1.092813 1.759714 0.000000 15 H 3.757581 1.088798 1.760047 1.759022 0.000000 16 H 2.824485 2.930765 2.796293 3.942475 3.249816 17 H 3.129843 4.303852 4.534745 4.982045 4.861572 18 H 4.479104 4.719018 5.100607 5.541690 4.897152 19 O 4.755679 4.921370 5.685862 5.253704 5.245894 20 C 4.274790 3.277554 4.306034 3.094895 3.534711 21 H 4.010070 3.647544 4.552300 3.299886 4.166604 22 H 5.258117 4.265303 5.315282 4.133567 4.367824 23 H 4.591519 3.041631 4.101916 2.628662 3.144691 24 H 5.484800 4.070900 4.962058 4.599783 3.707324 25 H 5.045665 2.898188 3.846910 3.316604 2.268127 26 H 4.561794 2.805001 3.138328 3.786853 2.196212 27 H 5.080721 4.025634 4.451382 4.976747 3.669726 16 17 18 19 20 16 H 0.000000 17 H 2.513918 0.000000 18 H 2.752675 1.760067 0.000000 19 O 4.507858 2.837256 2.777078 0.000000 20 C 4.744582 4.390019 4.601656 2.940238 0.000000 21 H 5.080352 4.407105 4.986434 3.080588 1.092146 22 H 5.471581 4.870005 4.821386 2.786230 1.091598 23 H 5.110321 5.212711 5.388538 4.001914 1.093057 24 H 4.180155 4.260191 3.281764 3.057249 2.993644 25 H 4.061756 4.882794 4.320918 4.173772 2.743817 26 H 2.502784 4.317824 3.672019 4.974750 4.438734 27 H 2.696465 3.633152 2.375435 4.124052 4.636545 21 22 23 24 25 21 H 0.000000 22 H 1.757853 0.000000 23 H 1.770794 1.768185 0.000000 24 H 3.961529 2.849009 3.396109 0.000000 25 H 3.775156 3.032392 2.573358 1.753035 0.000000 26 H 5.229577 4.968953 4.452470 2.970655 2.364727 27 H 5.411918 4.895741 5.006761 2.398859 2.943952 26 27 26 H 0.000000 27 H 1.753990 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.484227 -1.789410 -0.880742 2 6 0 0.145751 -0.577768 -1.630006 3 6 0 0.282737 0.528748 -0.525862 4 6 0 1.435669 -0.015620 0.331885 5 6 0 0.885622 -1.222603 1.096278 6 6 0 -0.562612 -1.286023 0.574750 7 6 0 -0.939247 0.223622 0.400203 8 6 0 -0.932491 1.038197 1.704342 9 1 0 0.022972 1.024359 2.229313 10 1 0 -1.168662 2.084360 1.496931 11 1 0 -1.696099 0.664389 2.392282 12 6 0 -2.309349 0.437290 -0.260649 13 1 0 -3.100211 0.059716 0.393722 14 1 0 -2.500281 1.501925 -0.416656 15 1 0 -2.416892 -0.058685 -1.223937 16 1 0 -1.238312 -1.859926 1.210766 17 1 0 0.930521 -1.022669 2.167294 18 1 0 1.485254 -2.115065 0.903657 19 8 0 2.576645 0.372081 0.324749 20 6 0 0.498322 1.932667 -1.050075 21 1 0 0.586157 2.655400 -0.235996 22 1 0 1.421259 1.986107 -1.630521 23 1 0 -0.326922 2.243085 -1.696131 24 1 0 1.110347 -0.809384 -2.083753 25 1 0 -0.502762 -0.217033 -2.430349 26 1 0 -1.469794 -2.039534 -1.274809 27 1 0 0.129215 -2.688296 -0.960547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4483982 1.1753770 1.0876385 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 415 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 590 primitive gaussians, 415 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 685.9892265987 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 393 RedAO= T EigKep= 3.44D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262143/Gau-5319.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998472 0.029626 -0.024482 0.039706 Ang= 6.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -466.061095131 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0046 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 -0.000978223 0.000554240 0.000618523 2 6 0.001651313 -0.001538512 -0.000704461 3 6 -0.000650223 0.002239757 0.000228638 4 6 -0.007456778 0.000461665 0.001598940 5 6 0.003365336 -0.003128544 0.000280149 6 6 -0.000136977 0.000300665 -0.001391422 7 6 -0.000201738 -0.001693016 -0.001394445 8 6 -0.000276833 0.000086482 -0.000639182 9 1 -0.000023606 0.000428233 -0.000037914 10 1 0.000142701 -0.000001003 0.000017569 11 1 -0.000056504 0.000224318 -0.000005291 12 6 0.000172713 0.000315000 0.000029810 13 1 -0.000002037 -0.000127290 -0.000082559 14 1 0.000031504 0.000168268 0.000042176 15 1 -0.000130465 0.000149904 0.000016340 16 1 0.000256754 -0.000331043 0.000150303 17 1 0.000920602 0.001517820 -0.000431279 18 1 -0.000078602 -0.000912108 0.000348698 19 8 0.003385821 0.001348078 0.000803260 20 6 -0.000129397 -0.000736564 0.000017579 21 1 -0.000046101 0.000106830 0.000135079 22 1 0.000120203 0.000242422 -0.000031414 23 1 0.000046647 0.000087455 -0.000000862 24 1 0.000032126 0.000173181 0.000004551 25 1 0.000317141 0.000003787 0.000458925 26 1 -0.000223941 0.000118114 0.000301379 27 1 -0.000051436 -0.000058138 -0.000333091 ------------------------------------------------------------------- Cartesian Forces: Max 0.007456778 RMS 0.001216538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002060125 RMS 0.000484087 Search for a local minimum. Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.80D-03 DEPred=-2.02D-03 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 5.34D-01 DXNew= 2.4000D+00 1.6027D+00 Trust test= 8.89D-01 RLast= 5.34D-01 DXMaxT set to 1.60D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00258 0.00285 0.00353 0.00502 0.00687 Eigenvalues --- 0.01410 0.01755 0.02333 0.02979 0.03721 Eigenvalues --- 0.03843 0.03944 0.04197 0.04613 0.04924 Eigenvalues --- 0.05137 0.05154 0.05195 0.05253 0.05523 Eigenvalues --- 0.05545 0.05573 0.05596 0.05665 0.05990 Eigenvalues --- 0.06706 0.06904 0.06969 0.07619 0.07679 Eigenvalues --- 0.08348 0.09166 0.09286 0.10599 0.11856 Eigenvalues --- 0.13099 0.15988 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16020 Eigenvalues --- 0.18085 0.20633 0.22964 0.24197 0.24632 Eigenvalues --- 0.25754 0.26235 0.26689 0.27777 0.27985 Eigenvalues --- 0.28670 0.28874 0.30413 0.34368 0.34375 Eigenvalues --- 0.34387 0.34437 0.34437 0.34465 0.34521 Eigenvalues --- 0.34578 0.34597 0.34633 0.34636 0.34649 Eigenvalues --- 0.34674 0.34933 0.34991 0.35017 0.94724 RFO step: Lambda=-7.40274815D-04 EMin= 2.58061015D-03 Quartic linear search produced a step of 0.06496. Iteration 1 RMS(Cart)= 0.01532119 RMS(Int)= 0.00038006 Iteration 2 RMS(Cart)= 0.00031983 RMS(Int)= 0.00015512 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00015512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94358 0.00019 -0.00042 -0.00148 -0.00192 2.94165 R2 2.91410 0.00091 -0.00020 0.00459 0.00439 2.91849 R3 2.06075 -0.00011 0.00007 0.00002 0.00009 2.06084 R4 2.06203 0.00011 -0.00001 0.00025 0.00024 2.06227 R5 2.96529 -0.00136 0.00031 -0.00733 -0.00704 2.95825 R6 2.06143 0.00012 0.00012 0.00131 0.00143 2.06286 R7 2.06253 0.00003 -0.00007 -0.00031 -0.00037 2.06215 R8 2.90386 -0.00043 -0.00115 -0.00824 -0.00915 2.89471 R9 2.95423 0.00159 0.00022 0.01172 0.01189 2.96612 R10 2.86109 0.00019 -0.00007 -0.00031 -0.00038 2.86071 R11 2.89298 0.00096 -0.00096 0.00147 0.00071 2.89370 R12 2.27725 0.00206 0.00144 -0.00136 0.00007 2.27732 R13 2.91128 -0.00027 -0.00037 -0.00010 -0.00061 2.91067 R14 2.06064 0.00127 0.00011 0.00413 0.00425 2.06488 R15 2.06417 -0.00075 0.00000 -0.00247 -0.00246 2.06171 R16 2.95870 -0.00102 0.00018 -0.00634 -0.00636 2.95234 R17 2.06184 0.00001 -0.00003 0.00008 0.00005 2.06189 R18 2.90573 -0.00021 -0.00010 -0.00085 -0.00096 2.90478 R19 2.90278 -0.00051 0.00013 -0.00166 -0.00153 2.90125 R20 2.06032 0.00038 0.00011 0.00131 0.00142 2.06174 R21 2.06426 0.00006 -0.00006 0.00002 -0.00003 2.06423 R22 2.06672 -0.00011 -0.00001 -0.00035 -0.00036 2.06636 R23 2.06683 0.00012 0.00001 0.00048 0.00049 2.06733 R24 2.06512 -0.00004 -0.00002 -0.00020 -0.00022 2.06490 R25 2.05753 0.00011 -0.00001 0.00036 0.00035 2.05788 R26 2.06386 -0.00002 -0.00001 -0.00012 -0.00013 2.06372 R27 2.06282 0.00009 -0.00010 0.00005 -0.00005 2.06277 R28 2.06558 -0.00010 0.00003 -0.00031 -0.00028 2.06530 A1 1.79327 -0.00049 -0.00017 0.00128 0.00105 1.79432 A2 1.94992 -0.00001 0.00049 -0.00298 -0.00243 1.94749 A3 1.95868 0.00027 -0.00025 0.00234 0.00206 1.96074 A4 1.94981 0.00005 0.00056 0.00355 0.00410 1.95391 A5 1.94606 0.00036 -0.00061 -0.00228 -0.00284 1.94321 A6 1.86786 -0.00017 -0.00002 -0.00174 -0.00177 1.86609 A7 1.81868 0.00081 0.00027 0.00247 0.00265 1.82133 A8 1.97419 -0.00022 0.00064 -0.00060 0.00007 1.97426 A9 1.94927 0.00004 -0.00026 0.00490 0.00465 1.95393 A10 1.94466 -0.00058 0.00032 -0.00139 -0.00108 1.94358 A11 1.91217 -0.00023 -0.00083 -0.00462 -0.00541 1.90677 A12 1.86562 0.00016 -0.00016 -0.00088 -0.00107 1.86455 A13 1.78080 0.00035 0.00219 0.00649 0.00871 1.78951 A14 1.78335 -0.00059 0.00024 -0.00321 -0.00293 1.78042 A15 2.00720 0.00017 -0.00050 -0.00203 -0.00252 2.00468 A16 1.75857 0.00025 -0.00178 0.00236 0.00064 1.75921 A17 1.99866 -0.00046 -0.00083 -0.00315 -0.00402 1.99464 A18 2.09138 0.00030 0.00087 0.00084 0.00163 2.09301 A19 1.86339 -0.00084 0.00052 -0.00779 -0.00783 1.85555 A20 2.20570 0.00135 0.00012 0.01066 0.00950 2.21520 A21 2.21030 -0.00038 -0.00034 0.00372 0.00209 2.21239 A22 1.77336 0.00085 0.00039 0.01029 0.01073 1.78410 A23 1.90823 0.00022 -0.00395 -0.00681 -0.01101 1.89722 A24 1.93786 -0.00089 0.00208 -0.00332 -0.00123 1.93663 A25 1.95924 0.00057 0.00180 0.02059 0.02250 1.98175 A26 2.00724 -0.00062 -0.00023 -0.01519 -0.01550 1.99174 A27 1.87591 -0.00009 -0.00027 -0.00499 -0.00520 1.87071 A28 1.85998 0.00020 -0.00123 0.00150 0.00018 1.86016 A29 1.79441 0.00000 -0.00011 0.00062 0.00057 1.79498 A30 1.99322 0.00020 -0.00048 0.00284 0.00233 1.99554 A31 1.79690 -0.00062 0.00085 -0.01227 -0.01151 1.78539 A32 1.98941 0.00031 0.00064 0.00759 0.00828 1.99769 A33 2.00775 -0.00016 0.00032 -0.00203 -0.00169 2.00606 A34 1.63704 0.00025 -0.00012 0.00161 0.00143 1.63847 A35 1.97750 0.00003 -0.00028 0.00095 0.00065 1.97815 A36 1.99896 -0.00029 0.00027 0.00188 0.00217 2.00113 A37 1.99894 -0.00070 -0.00012 -0.01189 -0.01198 1.98697 A38 1.97866 0.00011 -0.00010 0.00154 0.00146 1.98012 A39 1.87037 0.00051 0.00029 0.00493 0.00519 1.87556 A40 1.98833 -0.00034 -0.00003 -0.00257 -0.00260 1.98574 A41 1.92342 0.00029 -0.00031 0.00178 0.00147 1.92489 A42 1.92769 -0.00001 0.00012 0.00002 0.00014 1.92783 A43 1.86821 0.00004 -0.00003 0.00056 0.00053 1.86874 A44 1.88038 0.00004 0.00011 -0.00108 -0.00098 1.87941 A45 1.87111 -0.00001 0.00015 0.00149 0.00164 1.87275 A46 1.91722 0.00022 -0.00008 0.00213 0.00206 1.91928 A47 1.93132 -0.00022 0.00009 -0.00172 -0.00163 1.92969 A48 1.98817 -0.00023 0.00000 -0.00202 -0.00202 1.98616 A49 1.87066 0.00004 0.00002 0.00082 0.00084 1.87150 A50 1.87617 0.00003 -0.00005 0.00030 0.00025 1.87642 A51 1.87572 0.00018 0.00001 0.00067 0.00068 1.87640 A52 1.94658 0.00015 0.00003 0.00083 0.00085 1.94743 A53 1.92826 -0.00021 -0.00027 -0.00213 -0.00241 1.92585 A54 1.93958 0.00008 0.00020 0.00116 0.00135 1.94093 A55 1.87126 -0.00010 -0.00022 -0.00275 -0.00297 1.86828 A56 1.88952 -0.00004 0.00008 0.00101 0.00109 1.89061 A57 1.88614 0.00011 0.00019 0.00184 0.00204 1.88818 D1 -0.05653 0.00060 -0.00212 0.01106 0.00899 -0.04754 D2 2.05835 0.00030 -0.00121 0.01064 0.00944 2.06779 D3 -2.11920 0.00038 -0.00115 0.01264 0.01152 -2.10769 D4 2.03612 0.00036 -0.00132 0.01455 0.01327 2.04938 D5 -2.13220 0.00007 -0.00041 0.01413 0.01372 -2.11848 D6 -0.02656 0.00014 -0.00035 0.01613 0.01579 -0.01077 D7 -2.14903 0.00033 -0.00117 0.01185 0.01072 -2.13831 D8 -0.03416 0.00003 -0.00026 0.01142 0.01117 -0.02299 D9 2.07148 0.00011 -0.00020 0.01343 0.01324 2.08472 D10 -1.23019 0.00038 0.00125 0.00442 0.00579 -1.22440 D11 0.65321 -0.00023 0.00172 -0.00828 -0.00654 0.64667 D12 2.84032 -0.00032 0.00176 -0.00867 -0.00686 2.83346 D13 2.96028 0.00065 0.00050 0.00546 0.00603 2.96631 D14 -1.43951 0.00004 0.00097 -0.00724 -0.00630 -1.44581 D15 0.74760 -0.00004 0.00100 -0.00764 -0.00662 0.74098 D16 0.87104 0.00059 0.00055 0.00682 0.00744 0.87848 D17 2.75444 -0.00002 0.00103 -0.00588 -0.00489 2.74955 D18 -1.34164 -0.00011 0.00106 -0.00628 -0.00521 -1.34685 D19 1.25800 0.00008 0.00062 -0.00255 -0.00189 1.25611 D20 -0.55646 -0.00012 0.00184 -0.00596 -0.00415 -0.56061 D21 -2.85089 -0.00015 0.00085 -0.00303 -0.00215 -2.85305 D22 -0.87643 0.00016 -0.00049 -0.00260 -0.00304 -0.87947 D23 -2.69088 -0.00004 0.00074 -0.00601 -0.00530 -2.69619 D24 1.29787 -0.00007 -0.00025 -0.00308 -0.00330 1.29457 D25 -2.93722 0.00047 0.00004 0.00227 0.00234 -2.93489 D26 1.53150 0.00026 0.00126 -0.00114 0.00008 1.53158 D27 -0.76293 0.00024 0.00028 0.00179 0.00208 -0.76085 D28 -1.24907 -0.00068 0.00655 -0.00966 -0.00316 -1.25224 D29 1.80367 0.00083 0.00934 0.06728 0.07680 1.88047 D30 0.58480 -0.00115 0.00693 -0.01075 -0.00385 0.58095 D31 -2.64565 0.00036 0.00972 0.06619 0.07612 -2.56953 D32 2.85414 -0.00087 0.00610 -0.00989 -0.00384 2.85030 D33 -0.37631 0.00064 0.00889 0.06705 0.07613 -0.30018 D34 0.91541 0.00019 -0.00096 0.00231 0.00137 0.91678 D35 2.98872 -0.00047 -0.00124 -0.01000 -0.01123 2.97749 D36 -1.14156 0.00002 -0.00087 -0.00093 -0.00179 -1.14334 D37 -0.91643 -0.00010 -0.00285 -0.00436 -0.00724 -0.92367 D38 1.15688 -0.00076 -0.00314 -0.01667 -0.01984 1.13704 D39 -2.97339 -0.00027 -0.00276 -0.00760 -0.01040 -2.98379 D40 -3.12546 0.00010 -0.00079 -0.00275 -0.00352 -3.12898 D41 -1.05215 -0.00056 -0.00108 -0.01506 -0.01613 -1.06828 D42 1.10076 -0.00006 -0.00070 -0.00599 -0.00668 1.09408 D43 -3.14122 -0.00015 -0.00069 -0.00459 -0.00529 3.13667 D44 -1.06179 -0.00032 -0.00114 -0.00891 -0.01005 -1.07184 D45 1.03178 -0.00026 -0.00095 -0.00725 -0.00820 1.02357 D46 -1.08623 0.00009 0.00123 0.00015 0.00139 -1.08484 D47 0.99320 -0.00008 0.00079 -0.00417 -0.00338 0.98983 D48 3.08677 -0.00002 0.00098 -0.00251 -0.00153 3.08524 D49 1.00581 0.00028 -0.00136 0.00135 -0.00001 1.00580 D50 3.08524 0.00011 -0.00181 -0.00297 -0.00478 3.08047 D51 -1.10438 0.00017 -0.00162 -0.00131 -0.00293 -1.10731 D52 0.02089 0.00103 -0.00781 0.01338 0.00556 0.02645 D53 -2.05264 -0.00015 -0.00838 -0.01252 -0.02092 -2.07355 D54 2.16368 0.00036 -0.00688 -0.00009 -0.00701 2.15667 D55 -3.03154 -0.00060 -0.01065 -0.06428 -0.07473 -3.10627 D56 1.17811 -0.00178 -0.01122 -0.09018 -0.10121 1.07691 D57 -0.88875 -0.00126 -0.00972 -0.07775 -0.08730 -0.97605 D58 1.25729 -0.00121 0.00568 -0.01705 -0.01143 1.24586 D59 -0.62434 -0.00104 0.00588 -0.01350 -0.00769 -0.63203 D60 -2.81094 -0.00058 0.00453 -0.00681 -0.00233 -2.81327 D61 -2.98919 -0.00023 0.00211 -0.01025 -0.00803 -2.99722 D62 1.41237 -0.00006 0.00231 -0.00669 -0.00429 1.40808 D63 -0.77424 0.00040 0.00096 -0.00001 0.00107 -0.77316 D64 -0.83718 -0.00038 0.00303 -0.01209 -0.00905 -0.84623 D65 -2.71880 -0.00021 0.00323 -0.00854 -0.00532 -2.72412 D66 1.37778 0.00025 0.00188 -0.00186 0.00005 1.37783 D67 -0.97025 0.00009 -0.00053 0.00566 0.00512 -0.96513 D68 -3.02589 0.00014 -0.00011 0.00743 0.00734 -3.01855 D69 1.10344 -0.00008 -0.00032 0.00912 0.00881 1.11225 D70 0.96069 0.00010 -0.00162 0.00344 0.00174 0.96242 D71 -1.09495 0.00015 -0.00119 0.00521 0.00395 -1.09100 D72 3.03438 -0.00006 -0.00141 0.00690 0.00542 3.03980 D73 3.13532 -0.00006 -0.00003 0.00285 0.00281 3.13813 D74 1.07968 -0.00001 0.00039 0.00462 0.00503 1.08471 D75 -1.07418 -0.00023 0.00018 0.00631 0.00649 -1.06768 D76 -0.84421 -0.00001 0.00286 0.01244 0.01533 -0.82888 D77 1.25581 0.00002 0.00257 0.01269 0.01530 1.27111 D78 -2.96317 0.00019 0.00264 0.01565 0.01832 -2.94484 D79 1.00601 -0.00009 0.00248 0.00813 0.01058 1.01659 D80 3.10603 -0.00006 0.00219 0.00838 0.01055 3.11659 D81 -1.11295 0.00011 0.00226 0.01134 0.01358 -1.09937 D82 -3.06626 -0.00005 0.00249 0.00548 0.00796 -3.05831 D83 -0.96624 -0.00002 0.00221 0.00573 0.00793 -0.95831 D84 1.09796 0.00015 0.00228 0.00869 0.01095 1.10892 D85 2.99126 -0.00001 0.00037 0.00329 0.00364 2.99491 D86 -1.22988 0.00004 0.00040 0.00457 0.00496 -1.22493 D87 0.88560 -0.00005 0.00049 0.00273 0.00320 0.88880 D88 1.14034 -0.00021 0.00042 -0.00072 -0.00029 1.14006 D89 -3.08081 -0.00016 0.00045 0.00056 0.00103 -3.07978 D90 -0.96532 -0.00026 0.00054 -0.00129 -0.00073 -0.96605 D91 -1.08252 0.00023 0.00042 0.00984 0.01026 -1.07226 D92 0.97952 0.00028 0.00045 0.01112 0.01157 0.99109 D93 3.09500 0.00019 0.00054 0.00927 0.00981 3.10481 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000484 0.000300 NO Maximum Displacement 0.134413 0.001800 NO RMS Displacement 0.015308 0.001200 NO Predicted change in Energy=-3.982055D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043446 -0.050317 -0.022049 2 6 0 -0.052539 -0.026079 1.534390 3 6 0 1.461729 -0.023499 1.931362 4 6 0 1.903975 1.391521 1.545879 5 6 0 1.937109 1.429917 0.015440 6 6 0 1.462970 0.012468 -0.356616 7 6 0 2.105447 -0.859506 0.769307 8 6 0 3.642292 -0.830400 0.777141 9 1 0 4.062679 0.169837 0.891748 10 1 0 4.028412 -1.436695 1.599656 11 1 0 4.037253 -1.252305 -0.151124 12 6 0 1.672790 -2.331853 0.723770 13 1 0 2.043315 -2.801944 -0.191939 14 1 0 2.098450 -2.883178 1.565696 15 1 0 0.593440 -2.473740 0.751328 16 1 0 1.710780 -0.294292 -1.373966 17 1 0 2.958032 1.647528 -0.307565 18 1 0 1.300395 2.228192 -0.368818 19 8 0 2.164491 2.298109 2.295887 20 6 0 1.742496 -0.392651 3.372386 21 1 0 2.812712 -0.378825 3.589356 22 1 0 1.270040 0.324040 4.046677 23 1 0 1.356993 -1.387830 3.607880 24 1 0 -0.573060 0.840442 1.946493 25 1 0 -0.532792 -0.911871 1.953368 26 1 0 -0.510242 -0.955536 -0.411896 27 1 0 -0.581573 0.795510 -0.453267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556654 0.000000 3 C 2.466189 1.565440 0.000000 4 C 2.886129 2.416126 1.531816 0.000000 5 C 2.472872 2.895830 2.451359 1.531278 0.000000 6 C 1.544398 2.423666 2.288261 2.390765 1.540259 7 C 2.428738 2.436567 1.569602 2.389723 2.416218 8 C 3.851220 3.856441 2.595799 2.923977 2.932042 9 H 4.212333 4.169699 2.807688 2.565230 2.621786 10 H 4.596955 4.318363 2.948730 3.537644 3.885968 11 H 4.256000 4.590315 3.532709 3.797435 3.410669 12 C 2.950783 2.991732 2.613680 3.820055 3.836992 13 H 3.457583 3.883071 3.544912 4.541428 4.238270 14 H 3.890212 3.576416 2.952438 4.279166 4.586078 15 H 2.622349 2.649815 2.854836 4.158010 4.193509 16 H 2.228118 3.411710 3.325740 3.377097 2.225887 17 H 3.460212 3.906058 3.169234 2.147517 1.092689 18 H 2.667913 3.245669 3.222882 2.174946 1.091010 19 O 3.970254 3.301053 2.452879 1.205107 2.450693 20 C 3.850840 2.595141 1.513820 2.558412 3.824750 21 H 4.616037 3.543583 2.168030 2.852320 4.100134 22 H 4.291843 2.860661 2.152228 2.792021 4.233062 23 H 4.114189 2.853158 2.164043 3.503688 4.602375 24 H 2.224658 1.091618 2.210654 2.569023 3.221397 25 H 2.209980 1.091244 2.183530 3.377794 3.916625 26 H 1.090551 2.204861 3.201285 3.894868 3.444203 27 H 1.091308 2.214873 3.245353 3.244959 2.639303 6 7 8 9 10 6 C 0.000000 7 C 1.562312 0.000000 8 C 2.597167 1.537141 0.000000 9 H 2.888194 2.214790 1.091024 0.000000 10 H 3.536745 2.172653 1.092343 1.755919 0.000000 11 H 2.875554 2.175629 1.093469 1.763723 1.760485 12 C 2.589807 1.535276 2.477125 3.463847 2.667853 13 H 2.878338 2.168161 2.717136 3.752824 3.002387 14 H 3.533254 2.174749 2.686850 3.692330 2.412098 15 H 2.857420 2.211841 3.463630 4.363924 3.687025 16 H 1.091106 2.251410 2.940308 3.298531 3.939408 17 H 2.216086 2.858631 2.790148 2.200492 3.780956 18 H 2.221714 3.387819 4.019041 3.668251 4.974772 19 O 3.571003 3.507772 3.778632 3.178721 4.231749 20 C 3.761344 2.669402 3.245943 3.442848 3.075387 21 H 4.188748 2.946855 2.966594 3.023332 2.560453 22 H 4.418517 3.583272 4.201212 4.216181 4.086161 23 H 4.205864 2.982752 3.680544 4.138168 3.342429 24 H 3.183594 3.383783 4.682766 4.801278 5.145793 25 H 3.189592 2.892239 4.338373 4.838955 4.604903 26 H 2.198557 2.871636 4.321228 4.886467 4.987708 27 H 2.191495 3.384352 4.690258 4.875408 5.518078 11 12 13 14 15 11 H 0.000000 12 C 2.742544 0.000000 13 H 2.525636 1.093982 0.000000 14 H 3.060421 1.092696 1.760375 0.000000 15 H 3.763797 1.088985 1.760570 1.759514 0.000000 16 H 2.797429 2.924653 2.792147 3.936271 3.242733 17 H 3.098100 4.307084 4.543993 4.977477 4.867997 18 H 4.433017 4.703875 5.087778 5.523164 4.884944 19 O 4.701122 4.914252 5.675782 5.232903 5.255892 20 C 4.291857 3.283371 4.312725 3.097346 3.538531 21 H 4.031583 3.650387 4.556497 3.298052 4.167522 22 H 5.269143 4.272902 5.323119 4.138572 4.375464 23 H 4.618687 3.051065 4.112102 2.637487 3.149937 24 H 5.480381 4.074598 4.968429 4.598621 3.711192 25 H 5.042826 2.897042 3.848512 3.310555 2.269963 26 H 4.564624 2.819507 3.158838 3.798940 2.208200 27 H 5.061461 4.030876 4.460941 4.979104 3.676914 16 17 18 19 20 16 H 0.000000 17 H 2.542344 0.000000 18 H 2.746209 1.757465 0.000000 19 O 4.515996 2.798379 2.802179 0.000000 20 C 4.747477 4.379714 4.589213 2.928672 0.000000 21 H 5.084876 4.394680 4.975016 3.042898 1.092076 22 H 5.473569 4.853901 4.808671 2.786082 1.091572 23 H 5.112708 5.206479 5.375216 3.994937 1.092909 24 H 4.186764 4.266236 3.285780 3.121066 2.985881 25 H 4.060317 4.883461 4.314293 4.206736 2.731324 26 H 2.509136 4.337713 3.662839 5.007244 4.439871 27 H 2.700043 3.643620 2.366752 4.166116 4.631268 21 22 23 24 25 21 H 0.000000 22 H 1.755847 0.000000 23 H 1.771313 1.769351 0.000000 24 H 3.955890 2.841559 3.383860 0.000000 25 H 3.762046 3.026486 2.556410 1.752790 0.000000 26 H 5.233033 4.968460 4.453318 2.965043 2.365775 27 H 5.407683 4.888788 5.001792 2.400196 2.951173 26 27 26 H 0.000000 27 H 1.752986 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574455 -1.778421 -0.864814 2 6 0 0.090472 -0.599461 -1.633644 3 6 0 0.300210 0.505070 -0.544321 4 6 0 1.441525 -0.072060 0.298757 5 6 0 0.845040 -1.241206 1.087500 6 6 0 -0.612418 -1.260525 0.589664 7 6 0 -0.922446 0.260014 0.408942 8 6 0 -0.848712 1.068650 1.714114 9 1 0 0.121086 1.014332 2.210980 10 1 0 -1.049632 2.124210 1.517553 11 1 0 -1.604977 0.720159 2.422838 12 6 0 -2.293765 0.532849 -0.225187 13 1 0 -3.089400 0.198612 0.447157 14 1 0 -2.435499 1.604169 -0.386955 15 1 0 -2.442428 0.034530 -1.181986 16 1 0 -1.304903 -1.797114 1.240086 17 1 0 0.938873 -1.027790 2.155029 18 1 0 1.394612 -2.163539 0.893657 19 8 0 2.584057 0.310030 0.328959 20 6 0 0.567687 1.892369 -1.087930 21 1 0 0.700569 2.619900 -0.284393 22 1 0 1.485102 1.897797 -1.679410 23 1 0 -0.251845 2.231565 -1.726494 24 1 0 1.034547 -0.874979 -2.107396 25 1 0 -0.556394 -0.209681 -2.421330 26 1 0 -1.572827 -1.994195 -1.246908 27 1 0 0.001818 -2.701900 -0.942590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4470542 1.1738438 1.0919740 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 415 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 590 primitive gaussians, 415 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 686.1828863060 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 393 RedAO= T EigKep= 3.41D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262143/Gau-5319.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999777 0.003682 -0.006860 0.019639 Ang= 2.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -466.061353454 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0046 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 -0.000472865 0.000889275 -0.000113957 2 6 0.000709269 -0.000806129 -0.000067768 3 6 -0.001514116 0.000527391 0.001188449 4 6 0.000104633 -0.002796884 -0.000918425 5 6 0.000835680 0.001464540 -0.001718966 6 6 0.000316902 0.000494722 0.001388003 7 6 0.000314762 -0.000944781 -0.000970219 8 6 0.000277086 -0.000039771 0.000465815 9 1 -0.000022167 -0.000581118 0.000078671 10 1 0.000269825 -0.000087256 0.000002278 11 1 -0.000068189 -0.000039906 -0.000042915 12 6 0.000061414 0.000401962 0.000882989 13 1 0.000038603 0.000181003 0.000050791 14 1 -0.000009031 -0.000146724 0.000038724 15 1 -0.000094670 0.000083307 -0.000018324 16 1 0.000237221 0.000301289 0.000159793 17 1 -0.000823479 -0.000047802 -0.000783546 18 1 -0.000380403 0.000592533 -0.000073917 19 8 0.000153162 0.001558986 0.000524601 20 6 0.000278867 -0.000919161 0.000077252 21 1 0.000037966 0.000001365 -0.000013987 22 1 -0.000078097 0.000063759 0.000142662 23 1 0.000016711 0.000064640 0.000069235 24 1 0.000000204 -0.000108360 -0.000202000 25 1 -0.000275503 -0.000080040 -0.000064632 26 1 0.000273404 -0.000009424 -0.000012511 27 1 -0.000187186 -0.000017416 -0.000068095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002796884 RMS 0.000633612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531855 RMS 0.000342729 Search for a local minimum. Step number 7 out of a maximum of 162 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 6 7 DE= -2.58D-04 DEPred=-3.98D-04 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 2.6955D+00 6.6545D-01 Trust test= 6.49D-01 RLast= 2.22D-01 DXMaxT set to 1.60D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00256 0.00285 0.00350 0.00502 0.00622 Eigenvalues --- 0.01722 0.01808 0.02320 0.02989 0.03740 Eigenvalues --- 0.03815 0.03989 0.04269 0.04606 0.04988 Eigenvalues --- 0.05151 0.05169 0.05198 0.05274 0.05495 Eigenvalues --- 0.05526 0.05574 0.05593 0.05678 0.05966 Eigenvalues --- 0.06720 0.06925 0.07024 0.07641 0.07911 Eigenvalues --- 0.08404 0.09067 0.09290 0.10813 0.12079 Eigenvalues --- 0.12985 0.15978 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16073 Eigenvalues --- 0.18956 0.20653 0.23637 0.24047 0.24555 Eigenvalues --- 0.25580 0.26314 0.26784 0.27762 0.28104 Eigenvalues --- 0.28706 0.28844 0.30442 0.34370 0.34375 Eigenvalues --- 0.34386 0.34435 0.34438 0.34464 0.34519 Eigenvalues --- 0.34574 0.34592 0.34634 0.34644 0.34662 Eigenvalues --- 0.34819 0.34989 0.35016 0.35216 0.94132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.73347698D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.04810 -0.04810 Iteration 1 RMS(Cart)= 0.00935332 RMS(Int)= 0.00004740 Iteration 2 RMS(Cart)= 0.00005549 RMS(Int)= 0.00001036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94165 -0.00027 -0.00009 0.00058 0.00050 2.94215 R2 2.91849 0.00018 0.00021 0.00025 0.00047 2.91896 R3 2.06084 -0.00010 0.00000 -0.00032 -0.00031 2.06053 R4 2.06227 0.00010 0.00001 0.00028 0.00029 2.06257 R5 2.95825 -0.00030 -0.00034 -0.00058 -0.00092 2.95733 R6 2.06286 -0.00017 0.00007 -0.00042 -0.00035 2.06251 R7 2.06215 0.00017 -0.00002 0.00043 0.00041 2.06257 R8 2.89471 0.00058 -0.00044 0.00319 0.00277 2.89748 R9 2.96612 0.00013 0.00057 -0.00006 0.00050 2.96661 R10 2.86071 0.00050 -0.00002 0.00144 0.00142 2.86213 R11 2.89370 0.00107 0.00003 0.00368 0.00373 2.89742 R12 2.27732 0.00153 0.00000 0.00221 0.00221 2.27953 R13 2.91067 0.00008 -0.00003 -0.00099 -0.00102 2.90965 R14 2.06488 -0.00055 0.00020 -0.00082 -0.00061 2.06427 R15 2.06171 0.00069 -0.00012 0.00124 0.00112 2.06283 R16 2.95234 0.00115 -0.00031 0.00314 0.00281 2.95515 R17 2.06189 -0.00018 0.00000 -0.00038 -0.00038 2.06151 R18 2.90478 0.00045 -0.00005 0.00121 0.00116 2.90594 R19 2.90125 -0.00053 -0.00007 -0.00179 -0.00186 2.89939 R20 2.06174 -0.00053 0.00007 -0.00111 -0.00104 2.06070 R21 2.06423 0.00014 -0.00000 0.00039 0.00039 2.06462 R22 2.06636 0.00002 -0.00002 0.00002 0.00000 2.06636 R23 2.06733 -0.00011 0.00002 -0.00020 -0.00017 2.06715 R24 2.06490 0.00010 -0.00001 0.00023 0.00022 2.06512 R25 2.05788 0.00008 0.00002 0.00022 0.00023 2.05812 R26 2.06372 0.00003 -0.00001 0.00008 0.00007 2.06380 R27 2.06277 0.00016 -0.00000 0.00047 0.00047 2.06324 R28 2.06530 -0.00005 -0.00001 -0.00018 -0.00019 2.06511 A1 1.79432 0.00016 0.00005 -0.00169 -0.00166 1.79266 A2 1.94749 -0.00024 -0.00012 -0.00110 -0.00121 1.94628 A3 1.96074 0.00020 0.00010 0.00222 0.00232 1.96306 A4 1.95391 -0.00010 0.00020 -0.00251 -0.00231 1.95161 A5 1.94321 -0.00006 -0.00014 0.00277 0.00264 1.94585 A6 1.86609 0.00003 -0.00008 0.00027 0.00019 1.86628 A7 1.82133 0.00009 0.00013 0.00179 0.00190 1.82323 A8 1.97426 -0.00029 0.00000 -0.00265 -0.00264 1.97163 A9 1.95393 0.00006 0.00022 0.00010 0.00032 1.95425 A10 1.94358 0.00019 -0.00005 -0.00044 -0.00048 1.94309 A11 1.90677 -0.00003 -0.00026 0.00173 0.00148 1.90824 A12 1.86455 0.00000 -0.00005 -0.00038 -0.00044 1.86411 A13 1.78951 -0.00024 0.00042 0.00338 0.00379 1.79330 A14 1.78042 0.00015 -0.00014 -0.00442 -0.00457 1.77585 A15 2.00468 0.00005 -0.00012 0.00147 0.00132 2.00600 A16 1.75921 -0.00029 0.00003 -0.00049 -0.00045 1.75876 A17 1.99464 0.00067 -0.00019 0.00433 0.00413 1.99877 A18 2.09301 -0.00040 0.00008 -0.00409 -0.00402 2.08900 A19 1.85555 0.00084 -0.00038 0.00375 0.00333 1.85889 A20 2.21520 0.00019 0.00046 0.00048 0.00087 2.21608 A21 2.21239 -0.00104 0.00010 -0.00430 -0.00426 2.20814 A22 1.78410 -0.00112 0.00052 -0.00496 -0.00446 1.77964 A23 1.89722 0.00078 -0.00053 0.01195 0.01142 1.90863 A24 1.93663 0.00034 -0.00006 -0.00400 -0.00407 1.93256 A25 1.98175 -0.00010 0.00108 -0.00012 0.00098 1.98273 A26 1.99174 0.00046 -0.00075 -0.00072 -0.00149 1.99025 A27 1.87071 -0.00031 -0.00025 -0.00154 -0.00178 1.86894 A28 1.86016 0.00001 0.00001 -0.00310 -0.00311 1.85705 A29 1.79498 -0.00029 0.00003 -0.00126 -0.00123 1.79375 A30 1.99554 0.00006 0.00011 0.00098 0.00109 1.99663 A31 1.78539 0.00091 -0.00055 0.00885 0.00831 1.79370 A32 1.99769 -0.00056 0.00040 -0.00353 -0.00313 1.99455 A33 2.00606 -0.00002 -0.00008 -0.00116 -0.00125 2.00481 A34 1.63847 -0.00026 0.00007 -0.00099 -0.00093 1.63754 A35 1.97815 0.00041 0.00003 0.00244 0.00246 1.98060 A36 2.00113 -0.00035 0.00010 -0.00632 -0.00620 1.99493 A37 1.98697 0.00021 -0.00058 0.00465 0.00408 1.99105 A38 1.98012 0.00040 0.00007 0.00192 0.00198 1.98210 A39 1.87556 -0.00034 0.00025 -0.00141 -0.00117 1.87439 A40 1.98574 0.00026 -0.00012 0.00111 0.00098 1.98672 A41 1.92489 0.00030 0.00007 0.00201 0.00208 1.92697 A42 1.92783 -0.00022 0.00001 -0.00137 -0.00136 1.92647 A43 1.86874 -0.00026 0.00003 -0.00085 -0.00082 1.86792 A44 1.87941 -0.00001 -0.00005 -0.00024 -0.00028 1.87912 A45 1.87275 -0.00009 0.00008 -0.00081 -0.00073 1.87202 A46 1.91928 -0.00025 0.00010 -0.00114 -0.00104 1.91824 A47 1.92969 0.00023 -0.00008 0.00106 0.00098 1.93067 A48 1.98616 -0.00012 -0.00010 -0.00081 -0.00091 1.98525 A49 1.87150 0.00002 0.00004 0.00021 0.00025 1.87175 A50 1.87642 0.00014 0.00001 0.00035 0.00036 1.87678 A51 1.87640 -0.00001 0.00003 0.00040 0.00044 1.87683 A52 1.94743 -0.00006 0.00004 -0.00019 -0.00015 1.94728 A53 1.92585 0.00006 -0.00012 0.00021 0.00010 1.92594 A54 1.94093 0.00010 0.00007 0.00051 0.00057 1.94150 A55 1.86828 -0.00000 -0.00014 -0.00012 -0.00026 1.86802 A56 1.89061 -0.00002 0.00005 -0.00006 -0.00001 1.89060 A57 1.88818 -0.00009 0.00010 -0.00038 -0.00028 1.88790 D1 -0.04754 -0.00006 0.00043 0.00602 0.00646 -0.04108 D2 2.06779 0.00007 0.00045 0.00519 0.00564 2.07342 D3 -2.10769 -0.00010 0.00055 0.00285 0.00340 -2.10428 D4 2.04938 -0.00020 0.00064 0.00152 0.00216 2.05154 D5 -2.11848 -0.00007 0.00066 0.00068 0.00134 -2.11714 D6 -0.01077 -0.00024 0.00076 -0.00165 -0.00089 -0.01166 D7 -2.13831 -0.00018 0.00052 0.00264 0.00316 -2.13515 D8 -0.02299 -0.00006 0.00054 0.00181 0.00234 -0.02065 D9 2.08472 -0.00022 0.00064 -0.00053 0.00011 2.08483 D10 -1.22440 -0.00087 0.00028 -0.01063 -0.01034 -1.23474 D11 0.64667 0.00002 -0.00031 -0.00245 -0.00275 0.64392 D12 2.83346 -0.00018 -0.00033 -0.00422 -0.00454 2.82892 D13 2.96631 -0.00064 0.00029 -0.00708 -0.00679 2.95952 D14 -1.44581 0.00025 -0.00030 0.00110 0.00080 -1.44501 D15 0.74098 0.00005 -0.00032 -0.00067 -0.00099 0.74000 D16 0.87848 -0.00057 0.00036 -0.00763 -0.00727 0.87121 D17 2.74955 0.00031 -0.00024 0.00056 0.00032 2.74987 D18 -1.34685 0.00012 -0.00025 -0.00122 -0.00147 -1.34831 D19 1.25611 -0.00056 -0.00009 -0.00898 -0.00908 1.24703 D20 -0.56061 -0.00023 -0.00020 -0.00814 -0.00834 -0.56895 D21 -2.85305 0.00013 -0.00010 -0.00028 -0.00038 -2.85343 D22 -0.87947 -0.00036 -0.00015 -0.00667 -0.00682 -0.88629 D23 -2.69619 -0.00004 -0.00026 -0.00583 -0.00608 -2.70226 D24 1.29457 0.00033 -0.00016 0.00203 0.00188 1.29645 D25 -2.93489 -0.00046 0.00011 -0.00702 -0.00692 -2.94180 D26 1.53158 -0.00013 0.00000 -0.00618 -0.00618 1.52540 D27 -0.76085 0.00023 0.00010 0.00168 0.00178 -0.75907 D28 -1.25224 0.00030 -0.00015 0.00968 0.00954 -1.24269 D29 1.88047 0.00002 0.00369 0.00132 0.00503 1.88550 D30 0.58095 0.00032 -0.00019 0.00574 0.00556 0.58651 D31 -2.56953 0.00003 0.00366 -0.00262 0.00105 -2.56848 D32 2.85030 0.00002 -0.00018 0.00292 0.00274 2.85304 D33 -0.30018 -0.00027 0.00366 -0.00544 -0.00177 -0.30195 D34 0.91678 0.00011 0.00007 0.00617 0.00623 0.92301 D35 2.97749 0.00034 -0.00054 0.01167 0.01112 2.98860 D36 -1.14334 -0.00008 -0.00009 0.00655 0.00645 -1.13689 D37 -0.92367 0.00041 -0.00035 0.00388 0.00353 -0.92013 D38 1.13704 0.00064 -0.00095 0.00938 0.00842 1.14546 D39 -2.98379 0.00022 -0.00050 0.00426 0.00375 -2.98004 D40 -3.12898 0.00003 -0.00017 0.00124 0.00108 -3.12791 D41 -1.06828 0.00025 -0.00078 0.00674 0.00597 -1.06231 D42 1.09408 -0.00017 -0.00032 0.00162 0.00130 1.09538 D43 3.13667 -0.00010 -0.00025 -0.00575 -0.00600 3.13067 D44 -1.07184 -0.00011 -0.00048 -0.00588 -0.00637 -1.07821 D45 1.02357 -0.00011 -0.00039 -0.00589 -0.00629 1.01729 D46 -1.08484 0.00012 0.00007 0.00321 0.00329 -1.08155 D47 0.98983 0.00012 -0.00016 0.00308 0.00292 0.99275 D48 3.08524 0.00012 -0.00007 0.00307 0.00301 3.08825 D49 1.00580 -0.00001 -0.00000 0.00303 0.00303 1.00882 D50 3.08047 -0.00001 -0.00023 0.00289 0.00266 3.08313 D51 -1.10731 -0.00001 -0.00014 0.00289 0.00274 -1.10456 D52 0.02645 -0.00029 0.00027 -0.00945 -0.00918 0.01728 D53 -2.07355 0.00005 -0.00101 -0.01211 -0.01311 -2.08666 D54 2.15667 -0.00025 -0.00034 -0.01519 -0.01552 2.14115 D55 -3.10627 -0.00002 -0.00359 -0.00114 -0.00473 -3.11099 D56 1.07691 0.00033 -0.00487 -0.00380 -0.00866 1.06825 D57 -0.97605 0.00003 -0.00420 -0.00688 -0.01107 -0.98712 D58 1.24586 0.00027 -0.00055 0.01030 0.00973 1.25559 D59 -0.63203 0.00023 -0.00037 0.00930 0.00892 -0.62310 D60 -2.81327 -0.00005 -0.00011 0.00655 0.00643 -2.80683 D61 -2.99722 0.00047 -0.00039 0.02144 0.02105 -2.97617 D62 1.40808 0.00044 -0.00021 0.02044 0.02024 1.42832 D63 -0.77316 0.00016 0.00005 0.01769 0.01775 -0.75541 D64 -0.84623 0.00034 -0.00044 0.01867 0.01822 -0.82801 D65 -2.72412 0.00030 -0.00026 0.01767 0.01741 -2.70671 D66 1.37783 0.00002 0.00000 0.01492 0.01492 1.39275 D67 -0.96513 0.00007 0.00025 -0.00380 -0.00355 -0.96868 D68 -3.01855 -0.00031 0.00035 -0.00747 -0.00711 -3.02566 D69 1.11225 -0.00034 0.00042 -0.01089 -0.01047 1.10178 D70 0.96242 0.00029 0.00008 -0.00465 -0.00459 0.95783 D71 -1.09100 -0.00010 0.00019 -0.00833 -0.00815 -1.09914 D72 3.03980 -0.00012 0.00026 -0.01175 -0.01150 3.02830 D73 3.13813 0.00022 0.00014 -0.00341 -0.00328 3.13485 D74 1.08471 -0.00017 0.00024 -0.00709 -0.00684 1.07787 D75 -1.06768 -0.00019 0.00031 -0.01051 -0.01020 -1.07788 D76 -0.82888 -0.00013 0.00074 0.00783 0.00856 -0.82032 D77 1.27111 -0.00007 0.00074 0.00896 0.00969 1.28081 D78 -2.94484 -0.00014 0.00088 0.00837 0.00925 -2.93559 D79 1.01659 -0.00010 0.00051 0.01069 0.01120 1.02779 D80 3.11659 -0.00004 0.00051 0.01182 0.01233 3.12891 D81 -1.09937 -0.00011 0.00065 0.01123 0.01188 -1.08749 D82 -3.05831 0.00030 0.00038 0.01545 0.01583 -3.04248 D83 -0.95831 0.00036 0.00038 0.01658 0.01696 -0.94136 D84 1.10892 0.00030 0.00053 0.01599 0.01651 1.12543 D85 2.99491 -0.00012 0.00018 0.00082 0.00098 2.99589 D86 -1.22493 -0.00011 0.00024 0.00101 0.00124 -1.22368 D87 0.88880 -0.00004 0.00015 0.00175 0.00190 0.89070 D88 1.14006 0.00017 -0.00001 0.00459 0.00458 1.14464 D89 -3.07978 0.00018 0.00005 0.00479 0.00484 -3.07493 D90 -0.96605 0.00025 -0.00004 0.00553 0.00550 -0.96055 D91 -1.07226 -0.00012 0.00049 -0.00177 -0.00127 -1.07353 D92 0.99109 -0.00011 0.00056 -0.00157 -0.00101 0.99008 D93 3.10481 -0.00004 0.00047 -0.00083 -0.00035 3.10446 Item Value Threshold Converged? Maximum Force 0.001532 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.040809 0.001800 NO RMS Displacement 0.009349 0.001200 NO Predicted change in Energy=-8.724144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039787 -0.048782 -0.025413 2 6 0 -0.049431 -0.032528 1.531390 3 6 0 1.463454 -0.020739 1.931538 4 6 0 1.905108 1.395290 1.543272 5 6 0 1.931574 1.438557 0.010861 6 6 0 1.467474 0.017201 -0.356684 7 6 0 2.107800 -0.857764 0.770210 8 6 0 3.645400 -0.839096 0.781644 9 1 0 4.073013 0.156077 0.907786 10 1 0 4.027843 -1.457305 1.597252 11 1 0 4.038175 -1.253250 -0.151032 12 6 0 1.667202 -2.326913 0.731112 13 1 0 2.036649 -2.802384 -0.182141 14 1 0 2.088071 -2.877524 1.576059 15 1 0 0.586767 -2.461602 0.757123 16 1 0 1.719207 -0.288027 -1.373316 17 1 0 2.944332 1.669123 -0.327400 18 1 0 1.280151 2.229931 -0.364600 19 8 0 2.166651 2.304473 2.291662 20 6 0 1.745939 -0.394572 3.371810 21 1 0 2.816324 -0.379358 3.588051 22 1 0 1.272716 0.319143 4.049117 23 1 0 1.362524 -1.391061 3.604684 24 1 0 -0.576229 0.829226 1.945017 25 1 0 -0.525983 -0.922585 1.946104 26 1 0 -0.501886 -0.954717 -0.418715 27 1 0 -0.580912 0.796229 -0.454867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556918 0.000000 3 C 2.467828 1.564954 0.000000 4 C 2.885954 2.420543 1.533279 0.000000 5 C 2.469769 2.898359 2.457169 1.533251 0.000000 6 C 1.544645 2.422457 2.288540 2.387569 1.539718 7 C 2.428909 2.431884 1.569864 2.390598 2.425027 8 C 3.854418 3.855445 2.598625 2.932776 2.952798 9 H 4.222315 4.173607 2.808759 2.576684 2.652356 10 H 4.600282 4.319548 2.958304 3.556152 3.911139 11 H 4.253974 4.585764 3.533464 3.799395 3.421960 12 C 2.945508 2.975143 2.607868 3.817197 3.842840 13 H 3.452314 3.867819 3.540302 4.540355 4.246631 14 H 3.885134 3.558780 2.945799 4.276855 4.593789 15 H 2.612782 2.627667 2.847041 4.151104 4.192452 16 H 2.228933 3.410378 3.325494 3.372625 2.223092 17 H 3.456496 3.913226 3.186131 2.157402 1.092365 18 H 2.655150 3.237482 3.220460 2.174206 1.091602 19 O 3.971777 3.309170 2.455766 1.206278 2.450944 20 C 3.853506 2.596454 1.514574 2.563687 3.832859 21 H 4.617767 3.544390 2.168618 2.856714 4.109002 22 H 4.296490 2.865431 2.153147 2.799513 4.242016 23 H 4.116526 2.852679 2.165038 3.508215 4.609352 24 H 2.222896 1.091432 2.209735 2.576599 3.225108 25 H 2.210610 1.091463 2.184353 3.383049 3.919151 26 H 1.090385 2.204100 3.202900 3.894297 3.440062 27 H 1.091463 2.216874 3.246814 3.245263 2.634781 6 7 8 9 10 6 C 0.000000 7 C 1.563800 0.000000 8 C 2.602383 1.537756 0.000000 9 H 2.899483 2.215594 1.090474 0.000000 10 H 3.542249 2.174859 1.092549 1.755108 0.000000 11 H 2.874864 2.175188 1.093471 1.763097 1.760183 12 C 2.591922 1.534293 2.475766 3.461845 2.660647 13 H 2.881750 2.166468 2.715044 3.753293 2.990039 14 H 3.535543 2.174675 2.685434 3.686369 2.404202 15 H 2.856689 2.210432 3.462422 4.362207 3.681771 16 H 1.090905 2.251735 2.942405 3.307726 3.939707 17 H 2.216036 2.879182 2.830660 2.255862 3.827902 18 H 2.220660 3.392146 4.040694 3.704040 4.999439 19 O 3.568501 3.509704 3.787992 3.188249 4.254082 20 C 3.761485 2.667173 3.242610 3.433643 3.079861 21 H 4.187791 2.944674 2.962204 3.008285 2.567689 22 H 4.420428 3.582416 4.200897 4.211438 4.093670 23 H 4.205550 2.978940 3.672295 4.124760 3.337379 24 H 3.183384 3.380846 4.686031 4.810865 5.152344 25 H 3.187460 2.885090 4.331671 4.836567 4.598364 26 H 2.197010 2.869392 4.319053 4.891131 4.983490 27 H 2.193720 3.386101 4.697336 4.891383 5.525417 11 12 13 14 15 11 H 0.000000 12 C 2.748171 0.000000 13 H 2.531184 1.093890 0.000000 14 H 3.069856 1.092812 1.760556 0.000000 15 H 3.767901 1.089109 1.760826 1.759989 0.000000 16 H 2.793429 2.930593 2.800296 3.942127 3.247402 17 H 3.125358 4.326640 4.565015 5.002833 4.878236 18 H 4.448018 4.702682 5.092129 5.523132 4.873349 19 O 4.703908 4.912688 5.675966 5.231764 5.250363 20 C 4.289766 3.273137 4.302632 3.083314 3.528863 21 H 4.029559 3.643563 4.548989 3.289270 4.161828 22 H 5.268912 4.262205 5.313292 4.123045 4.363518 23 H 4.613405 3.037444 4.097112 2.617501 3.139500 24 H 5.479312 4.058049 4.953839 4.579806 3.686896 25 H 5.033772 2.873744 3.824938 3.285118 2.240638 26 H 4.557734 2.812466 3.148651 3.792649 2.199651 27 H 5.062474 4.026733 4.458253 4.974394 3.666859 16 17 18 19 20 16 H 0.000000 17 H 2.534819 0.000000 18 H 2.747798 1.756527 0.000000 19 O 4.511466 2.804985 2.801279 0.000000 20 C 4.746397 4.402174 4.589742 2.937442 0.000000 21 H 5.082044 4.420794 4.979124 3.050517 1.092116 22 H 5.474558 4.875515 4.809580 2.798090 1.091821 23 H 5.111203 5.227631 5.373415 4.003451 1.092807 24 H 4.186719 4.273600 3.277568 3.133673 2.987621 25 H 4.057350 4.891713 4.305791 4.217060 2.733691 26 H 2.507787 4.332355 3.649736 5.008947 4.442360 27 H 2.703647 3.633942 2.351001 4.167412 4.634188 21 22 23 24 25 21 H 0.000000 22 H 1.755908 0.000000 23 H 1.771258 1.769289 0.000000 24 H 3.958491 2.847106 3.382740 0.000000 25 H 3.763257 3.033129 2.556720 1.752532 0.000000 26 H 5.234093 4.973274 4.455801 2.962298 2.365160 27 H 5.410029 4.893815 5.004112 2.400116 2.953304 26 27 26 H 0.000000 27 H 1.753101 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.561167 -1.780455 -0.867910 2 6 0 0.078825 -0.586952 -1.635994 3 6 0 0.292960 0.511862 -0.542453 4 6 0 1.445564 -0.060469 0.291146 5 6 0 0.870326 -1.247449 1.072835 6 6 0 -0.591404 -1.269689 0.589531 7 6 0 -0.921571 0.249078 0.416886 8 6 0 -0.856596 1.057699 1.723256 9 1 0 0.117033 1.025624 2.213309 10 1 0 -1.084054 2.109093 1.532214 11 1 0 -1.599291 0.689469 2.436340 12 6 0 -2.294445 0.510246 -0.216410 13 1 0 -3.086121 0.166613 0.455722 14 1 0 -2.447162 1.580448 -0.376360 15 1 0 -2.437705 0.011621 -1.174015 16 1 0 -1.272094 -1.815578 1.244314 17 1 0 0.974005 -1.059971 2.143985 18 1 0 1.425527 -2.160999 0.851989 19 8 0 2.585771 0.332311 0.318689 20 6 0 0.537306 1.907160 -1.078524 21 1 0 0.668238 2.630412 -0.270762 22 1 0 1.449350 1.929109 -1.678331 23 1 0 -0.292062 2.240618 -1.707160 24 1 0 1.018943 -0.849733 -2.124204 25 1 0 -0.582698 -0.199522 -2.412896 26 1 0 -1.561405 -2.004879 -1.239525 27 1 0 0.024546 -2.697004 -0.958303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4447935 1.1746259 1.0900145 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 415 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 590 primitive gaussians, 415 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 685.9153488229 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 393 RedAO= T EigKep= 3.41D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262143/Gau-5319.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999978 -0.002836 -0.002891 -0.005243 Ang= -0.76 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -466.061420926 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0046 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 -0.000145641 -0.000188129 -0.000004550 2 6 0.000049936 0.000367498 0.000274729 3 6 -0.001000289 0.000156625 0.000310292 4 6 0.000565390 -0.000510681 -0.000017122 5 6 0.000943160 0.000054624 -0.000231331 6 6 -0.000225190 0.000043020 0.000321262 7 6 0.000637483 0.000100969 -0.000213954 8 6 -0.000161458 0.000156671 -0.000070877 9 1 -0.000076510 0.000206668 -0.000049551 10 1 -0.000022225 0.000030590 -0.000019801 11 1 -0.000000452 -0.000059432 -0.000044977 12 6 -0.000137170 -0.000051910 0.000078254 13 1 0.000009884 -0.000051457 0.000017146 14 1 -0.000001304 0.000019127 -0.000053216 15 1 0.000185054 -0.000147555 -0.000091748 16 1 0.000018060 0.000035318 -0.000021844 17 1 -0.000210501 -0.000173980 0.000117362 18 1 -0.000194903 0.000216184 -0.000014536 19 8 -0.000200653 -0.000265594 -0.000205065 20 6 0.000157645 0.000002819 -0.000030516 21 1 0.000004428 0.000009286 -0.000063099 22 1 -0.000034508 -0.000030895 0.000094680 23 1 -0.000029313 0.000065953 -0.000048457 24 1 -0.000105848 -0.000004487 -0.000006274 25 1 -0.000084745 0.000123082 -0.000091882 26 1 0.000002830 -0.000038294 -0.000051833 27 1 0.000056840 -0.000066024 0.000116904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000289 RMS 0.000227507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387128 RMS 0.000121443 Search for a local minimum. Step number 8 out of a maximum of 162 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 6 7 8 DE= -6.75D-05 DEPred=-8.72D-05 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 2.6955D+00 2.5007D-01 Trust test= 7.73D-01 RLast= 8.34D-02 DXMaxT set to 1.60D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00263 0.00283 0.00341 0.00502 0.00623 Eigenvalues --- 0.01718 0.02141 0.02480 0.03003 0.03764 Eigenvalues --- 0.03827 0.04085 0.04293 0.04689 0.04966 Eigenvalues --- 0.05128 0.05160 0.05192 0.05305 0.05516 Eigenvalues --- 0.05539 0.05573 0.05627 0.05689 0.05926 Eigenvalues --- 0.06704 0.06905 0.07032 0.07666 0.07835 Eigenvalues --- 0.08339 0.08959 0.09293 0.10733 0.12257 Eigenvalues --- 0.12931 0.15914 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16035 0.16260 Eigenvalues --- 0.18182 0.20584 0.23617 0.24359 0.24500 Eigenvalues --- 0.25566 0.26336 0.26670 0.27760 0.28083 Eigenvalues --- 0.28735 0.29154 0.30442 0.34371 0.34375 Eigenvalues --- 0.34388 0.34435 0.34445 0.34463 0.34513 Eigenvalues --- 0.34568 0.34589 0.34639 0.34655 0.34682 Eigenvalues --- 0.34832 0.34996 0.35020 0.35218 0.94676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-3.84885050D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89222 0.13273 -0.02494 Iteration 1 RMS(Cart)= 0.00592558 RMS(Int)= 0.00001352 Iteration 2 RMS(Cart)= 0.00001801 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94215 0.00012 -0.00010 -0.00068 -0.00078 2.94137 R2 2.91896 0.00018 0.00006 0.00049 0.00055 2.91951 R3 2.06053 0.00005 0.00004 0.00000 0.00004 2.06057 R4 2.06257 -0.00013 -0.00003 -0.00019 -0.00021 2.06235 R5 2.95733 0.00007 -0.00008 -0.00038 -0.00046 2.95687 R6 2.06251 0.00004 0.00007 -0.00006 0.00002 2.06253 R7 2.06257 -0.00009 -0.00005 -0.00005 -0.00010 2.06246 R8 2.89748 -0.00039 -0.00053 0.00024 -0.00029 2.89719 R9 2.96661 0.00024 0.00024 0.00132 0.00156 2.96818 R10 2.86213 -0.00004 -0.00016 0.00040 0.00024 2.86237 R11 2.89742 -0.00010 -0.00038 0.00195 0.00157 2.89899 R12 2.27953 -0.00037 -0.00024 0.00060 0.00036 2.27989 R13 2.90965 -0.00001 0.00009 -0.00026 -0.00017 2.90947 R14 2.06427 -0.00027 0.00017 -0.00089 -0.00072 2.06355 R15 2.06283 0.00028 -0.00018 0.00109 0.00091 2.06374 R16 2.95515 -0.00020 -0.00046 0.00031 -0.00016 2.95500 R17 2.06151 0.00001 0.00004 -0.00010 -0.00006 2.06145 R18 2.90594 -0.00025 -0.00015 -0.00026 -0.00041 2.90553 R19 2.89939 0.00020 0.00016 -0.00010 0.00007 2.89946 R20 2.06070 0.00016 0.00015 -0.00002 0.00012 2.06082 R21 2.06462 -0.00004 -0.00004 0.00004 -0.00000 2.06462 R22 2.06636 0.00006 -0.00001 0.00014 0.00013 2.06649 R23 2.06715 0.00001 0.00003 -0.00004 -0.00001 2.06714 R24 2.06512 -0.00005 -0.00003 -0.00003 -0.00006 2.06506 R25 2.05812 -0.00017 -0.00002 -0.00031 -0.00033 2.05779 R26 2.06380 -0.00001 -0.00001 0.00001 0.00000 2.06380 R27 2.06324 0.00005 -0.00005 0.00029 0.00023 2.06348 R28 2.06511 -0.00006 0.00001 -0.00020 -0.00018 2.06493 A1 1.79266 0.00007 0.00021 -0.00006 0.00014 1.79280 A2 1.94628 0.00007 0.00007 0.00007 0.00014 1.94642 A3 1.96306 -0.00012 -0.00020 -0.00005 -0.00024 1.96282 A4 1.95161 -0.00002 0.00035 -0.00088 -0.00053 1.95108 A5 1.94585 -0.00003 -0.00036 0.00076 0.00041 1.94626 A6 1.86628 0.00002 -0.00006 0.00014 0.00007 1.86635 A7 1.82323 -0.00013 -0.00014 0.00021 0.00007 1.82330 A8 1.97163 0.00003 0.00029 -0.00082 -0.00053 1.97109 A9 1.95425 -0.00004 0.00008 -0.00071 -0.00062 1.95362 A10 1.94309 0.00012 0.00003 0.00077 0.00080 1.94389 A11 1.90824 0.00008 -0.00029 0.00129 0.00100 1.90924 A12 1.86411 -0.00006 0.00002 -0.00063 -0.00061 1.86350 A13 1.79330 0.00015 -0.00019 0.00195 0.00176 1.79506 A14 1.77585 0.00014 0.00042 0.00297 0.00339 1.77924 A15 2.00600 -0.00005 -0.00021 0.00118 0.00098 2.00698 A16 1.75876 -0.00029 0.00006 -0.00537 -0.00531 1.75345 A17 1.99877 0.00001 -0.00055 0.00126 0.00070 1.99947 A18 2.08900 0.00004 0.00047 -0.00197 -0.00150 2.08749 A19 1.85889 0.00026 -0.00055 0.00205 0.00149 1.86037 A20 2.21608 -0.00017 0.00014 -0.00030 -0.00018 2.21589 A21 2.20814 -0.00009 0.00051 -0.00181 -0.00133 2.20681 A22 1.77964 -0.00017 0.00075 -0.00268 -0.00192 1.77771 A23 1.90863 0.00012 -0.00151 0.00379 0.00227 1.91090 A24 1.93256 -0.00004 0.00041 -0.00141 -0.00100 1.93156 A25 1.98273 -0.00002 0.00046 -0.00021 0.00025 1.98297 A26 1.99025 0.00009 -0.00023 0.00024 0.00001 1.99025 A27 1.86894 0.00003 0.00006 0.00034 0.00041 1.86934 A28 1.85705 0.00017 0.00034 0.00173 0.00207 1.85913 A29 1.79375 0.00003 0.00015 0.00216 0.00231 1.79606 A30 1.99663 0.00003 -0.00006 0.00006 0.00001 1.99664 A31 1.79370 -0.00010 -0.00118 -0.00083 -0.00202 1.79168 A32 1.99455 -0.00011 0.00054 -0.00203 -0.00148 1.99307 A33 2.00481 -0.00000 0.00009 -0.00067 -0.00058 2.00423 A34 1.63754 -0.00000 0.00014 -0.00061 -0.00048 1.63706 A35 1.98060 0.00002 -0.00025 -0.00075 -0.00100 1.97961 A36 1.99493 -0.00000 0.00072 0.00015 0.00088 1.99581 A37 1.99105 -0.00017 -0.00074 -0.00198 -0.00272 1.98833 A38 1.98210 0.00007 -0.00018 0.00289 0.00272 1.98482 A39 1.87439 0.00007 0.00026 0.00020 0.00046 1.87485 A40 1.98672 -0.00022 -0.00017 -0.00084 -0.00101 1.98571 A41 1.92697 0.00005 -0.00019 0.00109 0.00090 1.92787 A42 1.92647 0.00001 0.00015 -0.00047 -0.00032 1.92615 A43 1.86792 0.00010 0.00010 0.00022 0.00032 1.86824 A44 1.87912 0.00008 0.00001 0.00006 0.00006 1.87918 A45 1.87202 0.00000 0.00012 -0.00002 0.00010 1.87212 A46 1.91824 -0.00000 0.00016 -0.00063 -0.00047 1.91777 A47 1.93067 -0.00006 -0.00015 0.00007 -0.00007 1.93060 A48 1.98525 0.00026 0.00005 0.00123 0.00128 1.98653 A49 1.87175 -0.00003 -0.00001 -0.00052 -0.00053 1.87122 A50 1.87678 -0.00013 -0.00003 -0.00042 -0.00045 1.87633 A51 1.87683 -0.00006 -0.00003 0.00018 0.00015 1.87698 A52 1.94728 -0.00009 0.00004 -0.00047 -0.00043 1.94685 A53 1.92594 0.00014 -0.00007 0.00082 0.00075 1.92670 A54 1.94150 -0.00008 -0.00003 -0.00031 -0.00034 1.94116 A55 1.86802 0.00001 -0.00005 0.00018 0.00014 1.86816 A56 1.89060 0.00007 0.00003 0.00019 0.00021 1.89082 A57 1.88790 -0.00004 0.00008 -0.00040 -0.00032 1.88758 D1 -0.04108 -0.00009 -0.00047 -0.00240 -0.00287 -0.04395 D2 2.07342 -0.00001 -0.00037 -0.00178 -0.00215 2.07128 D3 -2.10428 -0.00009 -0.00008 -0.00371 -0.00378 -2.10807 D4 2.05154 -0.00003 0.00010 -0.00344 -0.00335 2.04820 D5 -2.11714 0.00005 0.00020 -0.00282 -0.00262 -2.11976 D6 -0.01166 -0.00004 0.00049 -0.00475 -0.00426 -0.01592 D7 -2.13515 -0.00004 -0.00007 -0.00325 -0.00332 -2.13847 D8 -0.02065 0.00004 0.00003 -0.00263 -0.00260 -0.02325 D9 2.08483 -0.00004 0.00032 -0.00456 -0.00424 2.08059 D10 -1.23474 0.00013 0.00126 0.00002 0.00128 -1.23346 D11 0.64392 0.00008 0.00013 0.00051 0.00064 0.64456 D12 2.82892 0.00012 0.00032 0.00126 0.00157 2.83050 D13 2.95952 0.00001 0.00088 0.00041 0.00129 2.96081 D14 -1.44501 -0.00003 -0.00024 0.00090 0.00066 -1.44435 D15 0.74000 0.00001 -0.00006 0.00164 0.00159 0.74159 D16 0.87121 0.00001 0.00097 0.00031 0.00128 0.87249 D17 2.74987 -0.00004 -0.00016 0.00080 0.00064 2.75051 D18 -1.34831 0.00000 0.00003 0.00154 0.00157 -1.34674 D19 1.24703 -0.00007 0.00093 -0.00056 0.00038 1.24741 D20 -0.56895 0.00016 0.00080 0.00377 0.00457 -0.56438 D21 -2.85343 0.00003 -0.00001 0.00315 0.00314 -2.85029 D22 -0.88629 -0.00009 0.00066 -0.00012 0.00054 -0.88574 D23 -2.70226 0.00014 0.00052 0.00420 0.00473 -2.69754 D24 1.29645 0.00001 -0.00029 0.00359 0.00330 1.29975 D25 -2.94180 -0.00014 0.00080 -0.00062 0.00019 -2.94162 D26 1.52540 0.00009 0.00067 0.00370 0.00437 1.52978 D27 -0.75907 -0.00004 -0.00014 0.00309 0.00295 -0.75613 D28 -1.24269 -0.00002 -0.00111 0.00429 0.00318 -1.23951 D29 1.88550 -0.00006 0.00137 -0.00026 0.00112 1.88662 D30 0.58651 0.00009 -0.00070 0.00640 0.00569 0.59221 D31 -2.56848 0.00004 0.00179 0.00185 0.00364 -2.56484 D32 2.85304 -0.00007 -0.00039 0.00065 0.00025 2.85329 D33 -0.30195 -0.00012 0.00209 -0.00390 -0.00180 -0.30376 D34 0.92301 -0.00006 -0.00064 -0.00435 -0.00499 0.91802 D35 2.98860 -0.00025 -0.00148 -0.00715 -0.00863 2.97997 D36 -1.13689 -0.00014 -0.00074 -0.00737 -0.00811 -1.14500 D37 -0.92013 -0.00018 -0.00056 -0.00572 -0.00627 -0.92641 D38 1.14546 -0.00037 -0.00140 -0.00852 -0.00991 1.13555 D39 -2.98004 -0.00026 -0.00066 -0.00873 -0.00939 -2.98943 D40 -3.12791 0.00002 -0.00020 -0.00152 -0.00173 -3.12964 D41 -1.06231 -0.00016 -0.00105 -0.00432 -0.00537 -1.06768 D42 1.09538 -0.00006 -0.00031 -0.00454 -0.00485 1.09053 D43 3.13067 -0.00002 0.00052 -0.00026 0.00026 3.13093 D44 -1.07821 0.00002 0.00044 0.00021 0.00065 -1.07756 D45 1.01729 0.00001 0.00047 0.00005 0.00052 1.01781 D46 -1.08155 0.00016 -0.00032 0.00426 0.00394 -1.07761 D47 0.99275 0.00020 -0.00040 0.00473 0.00433 0.99708 D48 3.08825 0.00019 -0.00036 0.00457 0.00421 3.09245 D49 1.00882 -0.00021 -0.00033 -0.00395 -0.00428 1.00454 D50 3.08313 -0.00017 -0.00041 -0.00348 -0.00389 3.07924 D51 -1.10456 -0.00018 -0.00037 -0.00365 -0.00402 -1.10858 D52 0.01728 -0.00003 0.00113 -0.00450 -0.00338 0.01390 D53 -2.08666 0.00003 0.00089 -0.00455 -0.00366 -2.09033 D54 2.14115 -0.00005 0.00150 -0.00645 -0.00495 2.13620 D55 -3.11099 0.00001 -0.00135 0.00000 -0.00134 -3.11234 D56 1.06825 0.00008 -0.00159 -0.00004 -0.00163 1.06662 D57 -0.98712 -0.00000 -0.00098 -0.00194 -0.00292 -0.99004 D58 1.25559 -0.00010 -0.00133 0.00293 0.00160 1.25719 D59 -0.62310 -0.00015 -0.00115 0.00031 -0.00084 -0.62395 D60 -2.80683 -0.00001 -0.00075 0.00294 0.00219 -2.80464 D61 -2.97617 -0.00008 -0.00247 0.00571 0.00325 -2.97292 D62 1.42832 -0.00013 -0.00229 0.00309 0.00081 1.42913 D63 -0.75541 0.00002 -0.00189 0.00572 0.00384 -0.75157 D64 -0.82801 0.00002 -0.00219 0.00620 0.00401 -0.82400 D65 -2.70671 -0.00004 -0.00201 0.00358 0.00157 -2.70514 D66 1.39275 0.00011 -0.00161 0.00621 0.00460 1.39735 D67 -0.96868 0.00010 0.00051 0.00308 0.00360 -0.96509 D68 -3.02566 0.00013 0.00095 0.00489 0.00583 -3.01983 D69 1.10178 0.00011 0.00135 0.00384 0.00519 1.10697 D70 0.95783 0.00026 0.00054 0.00538 0.00592 0.96375 D71 -1.09914 0.00029 0.00098 0.00718 0.00816 -1.09099 D72 3.02830 0.00027 0.00138 0.00614 0.00752 3.03581 D73 3.13485 0.00004 0.00042 0.00184 0.00227 3.13711 D74 1.07787 0.00007 0.00086 0.00364 0.00450 1.08237 D75 -1.07788 0.00005 0.00126 0.00260 0.00386 -1.07402 D76 -0.82032 0.00001 -0.00054 -0.00298 -0.00352 -0.82384 D77 1.28081 0.00001 -0.00066 -0.00248 -0.00314 1.27767 D78 -2.93559 0.00005 -0.00054 -0.00212 -0.00266 -2.93825 D79 1.02779 -0.00008 -0.00094 -0.00532 -0.00627 1.02152 D80 3.12891 -0.00008 -0.00107 -0.00482 -0.00589 3.12302 D81 -1.08749 -0.00004 -0.00094 -0.00446 -0.00541 -1.09289 D82 -3.04248 -0.00005 -0.00151 -0.00280 -0.00431 -3.04679 D83 -0.94136 -0.00005 -0.00163 -0.00230 -0.00393 -0.94528 D84 1.12543 -0.00001 -0.00151 -0.00194 -0.00344 1.12199 D85 2.99589 0.00004 -0.00001 0.00638 0.00637 3.00226 D86 -1.22368 -0.00004 -0.00001 0.00539 0.00538 -1.21831 D87 0.89070 0.00002 -0.00012 0.00654 0.00642 0.89711 D88 1.14464 -0.00000 -0.00050 0.00533 0.00483 1.14947 D89 -3.07493 -0.00008 -0.00050 0.00433 0.00384 -3.07110 D90 -0.96055 -0.00001 -0.00061 0.00549 0.00488 -0.95567 D91 -1.07353 0.00011 0.00039 0.00567 0.00606 -1.06747 D92 0.99008 0.00003 0.00040 0.00468 0.00507 0.99515 D93 3.10446 0.00010 0.00028 0.00583 0.00611 3.11057 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.023734 0.001800 NO RMS Displacement 0.005928 0.001200 NO Predicted change in Energy=-1.925779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043119 -0.046504 -0.024323 2 6 0 -0.052691 -0.027411 1.532035 3 6 0 1.459969 -0.022415 1.932227 4 6 0 1.910996 1.390194 1.542881 5 6 0 1.934990 1.435367 0.009652 6 6 0 1.464505 0.015726 -0.356019 7 6 0 2.106337 -0.858666 0.770348 8 6 0 3.643619 -0.832353 0.780368 9 1 0 4.065424 0.166009 0.901322 10 1 0 4.030721 -1.444745 1.598163 11 1 0 4.037344 -1.248404 -0.151141 12 6 0 1.672324 -2.329844 0.732517 13 1 0 2.048515 -2.805358 -0.177952 14 1 0 2.092289 -2.876807 1.580238 15 1 0 0.592720 -2.470540 0.753463 16 1 0 1.715260 -0.290392 -1.372590 17 1 0 2.946869 1.662526 -0.332297 18 1 0 1.284225 2.229343 -0.362843 19 8 0 2.178964 2.298102 2.290853 20 6 0 1.742280 -0.399062 3.371934 21 1 0 2.812978 -0.387898 3.586872 22 1 0 1.272134 0.314995 4.051220 23 1 0 1.355553 -1.394478 3.603468 24 1 0 -0.575945 0.837510 1.943571 25 1 0 -0.534566 -0.914093 1.947679 26 1 0 -0.506680 -0.952372 -0.416113 27 1 0 -0.582868 0.798615 -0.455009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556504 0.000000 3 C 2.467374 1.564710 0.000000 4 C 2.887697 2.421939 1.533128 0.000000 5 C 2.471844 2.899697 2.459079 1.534082 0.000000 6 C 1.544936 2.422497 2.288568 2.386281 1.539627 7 C 2.431310 2.435683 1.570691 2.385862 2.422933 8 C 3.854493 3.856895 2.598289 2.919438 2.942103 9 H 4.216884 4.170621 2.808321 2.559646 2.635355 10 H 4.602577 4.322900 2.956923 3.540222 3.900065 11 H 4.255682 4.588278 3.533601 3.788571 3.412972 12 C 2.954520 2.985984 2.609334 3.814752 3.842960 13 H 3.465517 3.880221 3.541752 4.536831 4.246391 14 H 3.891683 3.566836 2.944703 4.271014 4.591986 15 H 2.623965 2.644166 2.852178 4.155274 4.196553 16 H 2.229171 3.410521 3.325477 3.370853 2.221963 17 H 3.457695 3.915224 3.190292 2.159511 1.091984 18 H 2.656298 3.235868 3.220038 2.174580 1.092083 19 O 3.974276 3.311207 2.455681 1.206468 2.451063 20 C 3.853116 2.597166 1.514701 2.564242 3.834998 21 H 4.616770 3.544624 2.168424 2.855360 4.109947 22 H 4.297746 2.866826 2.153894 2.802849 4.246043 23 H 4.115116 2.853569 2.164834 3.508409 4.610779 24 H 2.222159 1.091441 2.210100 2.578931 3.225254 25 H 2.209756 1.091407 2.184834 3.384432 3.921048 26 H 1.090406 2.203847 3.201129 3.894924 3.441558 27 H 1.091351 2.216247 3.247486 3.249752 2.638365 6 7 8 9 10 6 C 0.000000 7 C 1.563717 0.000000 8 C 2.599836 1.537539 0.000000 9 H 2.892796 2.214754 1.090540 0.000000 10 H 3.540800 2.175321 1.092548 1.755369 0.000000 11 H 2.873935 2.174817 1.093539 1.763245 1.760300 12 C 2.594185 1.534328 2.476040 3.461894 2.663603 13 H 2.886398 2.166154 2.712099 3.749904 2.989145 14 H 3.536941 2.174630 2.688161 3.689569 2.410113 15 H 2.858755 2.211212 3.462999 4.362675 3.685868 16 H 1.090872 2.251234 2.940665 3.301855 3.939449 17 H 2.215832 2.877277 2.819202 2.238871 3.815304 18 H 2.220956 3.390544 4.030837 3.686534 4.988759 19 O 3.567299 3.504625 3.771807 3.167862 4.232934 20 C 3.761229 2.666838 3.243307 3.438055 3.078422 21 H 4.186607 2.941729 2.960399 3.014566 2.560232 22 H 4.421574 3.582945 4.199859 4.212662 4.089496 23 H 4.204531 2.979487 3.677107 4.132809 3.343696 24 H 3.182276 3.383504 4.684677 4.804113 5.152608 25 H 3.188711 2.891980 4.338954 4.839566 4.609295 26 H 2.196906 2.871294 4.320989 4.887796 4.988762 27 H 2.194186 3.388201 4.695679 4.883283 5.525702 11 12 13 14 15 11 H 0.000000 12 C 2.746577 0.000000 13 H 2.525919 1.093886 0.000000 14 H 3.071256 1.092781 1.760185 0.000000 15 H 3.765283 1.088934 1.760390 1.759919 0.000000 16 H 2.793170 2.931327 2.804153 3.943461 3.245495 17 H 3.113755 4.324038 4.559917 4.999364 4.878844 18 H 4.440632 4.704956 5.095737 5.522798 4.879879 19 O 4.689842 4.909478 5.670742 5.224191 5.255443 20 C 4.289610 3.270984 4.299503 3.077646 3.531133 21 H 4.026448 3.635875 4.538988 3.277292 4.158744 22 H 5.267869 4.262524 5.312745 4.118981 4.369898 23 H 4.616322 3.036052 4.095108 2.614104 3.140439 24 H 5.479169 4.068599 4.965797 4.587770 3.704772 25 H 5.041743 2.889867 3.842850 3.299640 2.262621 26 H 4.561360 2.822204 3.165328 3.800462 2.209395 27 H 5.062508 4.035265 4.470969 4.980705 3.678286 16 17 18 19 20 16 H 0.000000 17 H 2.532381 0.000000 18 H 2.748535 1.756872 0.000000 19 O 4.509560 2.806163 2.801319 0.000000 20 C 4.745845 4.407097 4.589868 2.938388 0.000000 21 H 5.080428 4.425161 4.978683 3.048973 1.092116 22 H 5.475451 4.882192 4.811323 2.802489 1.091945 23 H 5.109750 5.231424 5.372968 4.004511 1.092711 24 H 4.185535 4.274393 3.273679 3.137428 2.990568 25 H 4.058929 4.894655 4.304382 4.218911 2.734555 26 H 2.508004 4.332633 3.651504 5.010581 4.439964 27 H 2.703569 3.635993 2.354042 4.173240 4.635325 21 22 23 24 25 21 H 0.000000 22 H 1.756098 0.000000 23 H 1.771317 1.769106 0.000000 24 H 3.960664 2.851421 3.386401 0.000000 25 H 3.764291 3.033102 2.558312 1.752097 0.000000 26 H 5.230932 4.972672 4.452011 2.962530 2.364266 27 H 5.410766 4.897042 5.003835 2.398905 2.951035 26 27 26 H 0.000000 27 H 1.753075 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565422 -1.783082 -0.866027 2 6 0 0.077483 -0.593991 -1.637675 3 6 0 0.291845 0.508675 -0.548413 4 6 0 1.442485 -0.059712 0.290304 5 6 0 0.868152 -1.246354 1.074797 6 6 0 -0.593109 -1.268290 0.590355 7 6 0 -0.919610 0.251169 0.417577 8 6 0 -0.841815 1.058090 1.724044 9 1 0 0.133994 1.016248 2.209144 10 1 0 -1.060871 2.111757 1.535736 11 1 0 -1.584314 0.695185 2.440161 12 6 0 -2.295041 0.519823 -0.207064 13 1 0 -3.084058 0.185196 0.472689 14 1 0 -2.441132 1.590470 -0.369988 15 1 0 -2.450258 0.018440 -1.161160 16 1 0 -1.273835 -1.811349 1.247396 17 1 0 0.971236 -1.059214 2.145676 18 1 0 1.423877 -2.160032 0.853425 19 8 0 2.582649 0.333712 0.318751 20 6 0 0.535164 1.902810 -1.088324 21 1 0 0.666403 2.627852 -0.282218 22 1 0 1.446473 1.924317 -1.689488 23 1 0 -0.295096 2.234044 -1.716791 24 1 0 1.017472 -0.860979 -2.123868 25 1 0 -0.582334 -0.209623 -2.417465 26 1 0 -1.566836 -2.005272 -1.235873 27 1 0 0.017294 -2.701561 -0.954829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4424964 1.1753029 1.0916439 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 415 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 590 primitive gaussians, 415 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 685.9203381611 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 393 RedAO= T EigKep= 3.42D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262143/Gau-5319.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000968 -0.001255 0.000917 Ang= 0.21 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -466.061432283 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0046 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 0.000266666 -0.000262711 -0.000051572 2 6 0.000204006 -0.000001197 0.000166580 3 6 -0.000243504 0.000239049 -0.000011198 4 6 0.000118842 0.000632125 0.000311826 5 6 0.000153138 0.000078112 0.000144419 6 6 -0.000062012 -0.000054790 -0.000081970 7 6 -0.000093066 -0.000143661 -0.000089941 8 6 0.000032343 0.000026699 0.000022493 9 1 0.000046188 -0.000061630 0.000007174 10 1 -0.000047900 -0.000005663 -0.000027955 11 1 -0.000009347 -0.000034255 -0.000008820 12 6 -0.000022436 0.000108384 -0.000089636 13 1 -0.000020395 -0.000064520 -0.000012804 14 1 -0.000010005 0.000029091 -0.000009871 15 1 -0.000102454 0.000044587 -0.000019391 16 1 -0.000055937 -0.000051983 -0.000084421 17 1 -0.000133318 -0.000085406 0.000126980 18 1 -0.000027933 0.000006465 0.000104306 19 8 -0.000130977 -0.000511466 -0.000312320 20 6 0.000103403 0.000204958 -0.000050512 21 1 -0.000020834 0.000006487 -0.000028433 22 1 0.000000923 -0.000043463 0.000017700 23 1 -0.000039673 0.000010801 -0.000047214 24 1 0.000015249 0.000030199 0.000059805 25 1 -0.000015432 -0.000015927 -0.000029828 26 1 0.000018783 -0.000071529 -0.000032314 27 1 0.000075683 -0.000008757 0.000026919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632125 RMS 0.000136834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608136 RMS 0.000081894 Search for a local minimum. Step number 9 out of a maximum of 162 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 6 7 8 9 DE= -1.14D-05 DEPred=-1.93D-05 R= 5.90D-01 TightC=F SS= 1.41D+00 RLast= 4.22D-02 DXNew= 2.6955D+00 1.2671D-01 Trust test= 5.90D-01 RLast= 4.22D-02 DXMaxT set to 1.60D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00263 0.00270 0.00326 0.00503 0.00652 Eigenvalues --- 0.01756 0.02218 0.02847 0.03127 0.03760 Eigenvalues --- 0.03831 0.04024 0.04506 0.04678 0.05008 Eigenvalues --- 0.05114 0.05167 0.05186 0.05283 0.05519 Eigenvalues --- 0.05536 0.05585 0.05672 0.05729 0.05948 Eigenvalues --- 0.06693 0.06831 0.07028 0.07686 0.07813 Eigenvalues --- 0.08313 0.08929 0.09298 0.10792 0.12337 Eigenvalues --- 0.12911 0.15819 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16017 0.16099 0.16396 Eigenvalues --- 0.18212 0.20540 0.23551 0.24368 0.25034 Eigenvalues --- 0.25484 0.26316 0.26673 0.28061 0.28659 Eigenvalues --- 0.28738 0.29298 0.30638 0.34367 0.34373 Eigenvalues --- 0.34385 0.34425 0.34439 0.34450 0.34500 Eigenvalues --- 0.34552 0.34596 0.34634 0.34652 0.34669 Eigenvalues --- 0.34757 0.35003 0.35099 0.35246 0.96010 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-7.61694313D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03272 -0.00474 -0.03135 0.00336 Iteration 1 RMS(Cart)= 0.00218368 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94137 0.00007 -0.00001 0.00050 0.00049 2.94186 R2 2.91951 -0.00030 0.00002 -0.00053 -0.00051 2.91900 R3 2.06057 0.00007 -0.00001 0.00016 0.00015 2.06072 R4 2.06235 -0.00006 0.00000 -0.00016 -0.00016 2.06219 R5 2.95687 -0.00027 -0.00002 -0.00073 -0.00074 2.95613 R6 2.06253 0.00004 -0.00001 0.00009 0.00008 2.06260 R7 2.06246 0.00001 0.00001 -0.00001 0.00000 2.06246 R8 2.89719 -0.00005 0.00010 -0.00052 -0.00042 2.89677 R9 2.96818 0.00016 0.00003 0.00080 0.00082 2.96900 R10 2.86237 -0.00014 0.00005 -0.00036 -0.00032 2.86206 R11 2.89899 -0.00011 0.00015 -0.00071 -0.00056 2.89844 R12 2.27989 -0.00061 0.00007 -0.00075 -0.00068 2.27921 R13 2.90947 0.00019 -0.00003 0.00066 0.00063 2.91010 R14 2.06355 -0.00019 -0.00005 -0.00045 -0.00050 2.06305 R15 2.06374 -0.00001 0.00007 0.00003 0.00010 2.06384 R16 2.95500 -0.00020 0.00009 -0.00070 -0.00060 2.95439 R17 2.06145 0.00008 -0.00001 0.00018 0.00017 2.06162 R18 2.90553 0.00003 0.00002 -0.00003 -0.00001 2.90552 R19 2.89946 -0.00007 -0.00004 -0.00008 -0.00012 2.89934 R20 2.06082 -0.00003 -0.00003 -0.00001 -0.00004 2.06079 R21 2.06462 -0.00004 0.00001 -0.00009 -0.00008 2.06453 R22 2.06649 0.00001 0.00001 0.00005 0.00005 2.06654 R23 2.06714 0.00003 -0.00001 0.00008 0.00007 2.06722 R24 2.06506 -0.00002 0.00000 -0.00006 -0.00006 2.06500 R25 2.05779 0.00009 -0.00001 0.00013 0.00012 2.05791 R26 2.06380 -0.00003 0.00000 -0.00006 -0.00005 2.06375 R27 2.06348 -0.00002 0.00002 -0.00003 -0.00000 2.06347 R28 2.06493 -0.00001 -0.00001 -0.00003 -0.00004 2.06489 A1 1.79280 0.00006 -0.00005 0.00038 0.00033 1.79313 A2 1.94642 0.00006 -0.00002 0.00031 0.00029 1.94671 A3 1.96282 -0.00008 0.00005 -0.00032 -0.00027 1.96255 A4 1.95108 -0.00005 -0.00010 -0.00014 -0.00023 1.95084 A5 1.94626 -0.00003 0.00010 -0.00051 -0.00041 1.94585 A6 1.86635 0.00003 0.00001 0.00025 0.00027 1.86662 A7 1.82330 -0.00004 0.00005 -0.00047 -0.00043 1.82287 A8 1.97109 0.00006 -0.00009 0.00060 0.00051 1.97160 A9 1.95362 -0.00003 -0.00003 -0.00042 -0.00044 1.95318 A10 1.94389 -0.00002 0.00002 0.00012 0.00013 1.94403 A11 1.90924 0.00003 0.00009 0.00011 0.00020 1.90944 A12 1.86350 -0.00000 -0.00003 0.00006 0.00003 1.86353 A13 1.79506 0.00010 0.00013 0.00016 0.00029 1.79536 A14 1.77924 -0.00009 -0.00001 -0.00057 -0.00058 1.77866 A15 2.00698 0.00000 0.00008 0.00037 0.00044 2.00742 A16 1.75345 0.00006 -0.00019 0.00098 0.00080 1.75424 A17 1.99947 -0.00011 0.00015 -0.00085 -0.00070 1.99877 A18 2.08749 0.00005 -0.00017 0.00001 -0.00016 2.08734 A19 1.86037 -0.00007 0.00017 -0.00036 -0.00019 1.86018 A20 2.21589 -0.00006 -0.00001 -0.00019 -0.00020 2.21569 A21 2.20681 0.00013 -0.00017 0.00057 0.00040 2.20721 A22 1.77771 0.00009 -0.00022 0.00065 0.00043 1.77814 A23 1.91090 -0.00003 0.00043 -0.00063 -0.00019 1.91071 A24 1.93156 -0.00011 -0.00014 -0.00069 -0.00083 1.93073 A25 1.98297 -0.00004 -0.00004 -0.00031 -0.00035 1.98263 A26 1.99025 0.00003 0.00001 0.00032 0.00033 1.99058 A27 1.86934 0.00005 -0.00002 0.00054 0.00052 1.86987 A28 1.85913 0.00001 -0.00002 0.00113 0.00111 1.86024 A29 1.79606 -0.00007 0.00004 -0.00192 -0.00188 1.79418 A30 1.99664 -0.00004 0.00002 -0.00042 -0.00039 1.99624 A31 1.79168 -0.00004 0.00021 0.00038 0.00058 1.79226 A32 1.99307 0.00009 -0.00016 0.00053 0.00036 1.99343 A33 2.00423 0.00002 -0.00005 0.00022 0.00017 2.00440 A34 1.63706 0.00001 -0.00005 0.00003 -0.00002 1.63704 A35 1.97961 -0.00003 0.00003 0.00055 0.00059 1.98019 A36 1.99581 0.00002 -0.00015 -0.00013 -0.00028 1.99552 A37 1.98833 0.00003 0.00007 0.00045 0.00052 1.98885 A38 1.98482 -0.00008 0.00014 -0.00129 -0.00115 1.98367 A39 1.87485 0.00004 -0.00004 0.00033 0.00029 1.87514 A40 1.98571 0.00011 0.00000 0.00044 0.00045 1.98616 A41 1.92787 -0.00007 0.00008 -0.00039 -0.00031 1.92757 A42 1.92615 -0.00003 -0.00005 -0.00011 -0.00016 1.92599 A43 1.86824 -0.00001 -0.00001 0.00005 0.00004 1.86828 A44 1.87918 -0.00002 -0.00000 0.00010 0.00010 1.87928 A45 1.87212 0.00002 -0.00002 -0.00011 -0.00013 1.87199 A46 1.91777 0.00010 -0.00005 0.00050 0.00045 1.91822 A47 1.93060 -0.00003 0.00003 -0.00018 -0.00015 1.93045 A48 1.98653 -0.00009 0.00002 -0.00025 -0.00023 1.98630 A49 1.87122 -0.00002 -0.00001 -0.00005 -0.00006 1.87116 A50 1.87633 -0.00001 -0.00001 -0.00013 -0.00013 1.87620 A51 1.87698 0.00005 0.00001 0.00011 0.00012 1.87710 A52 1.94685 -0.00002 -0.00002 -0.00011 -0.00013 1.94671 A53 1.92670 0.00007 0.00004 0.00045 0.00049 1.92718 A54 1.94116 -0.00009 0.00000 -0.00054 -0.00054 1.94062 A55 1.86816 -0.00000 0.00001 0.00018 0.00019 1.86835 A56 1.89082 0.00005 0.00000 0.00019 0.00019 1.89101 A57 1.88758 -0.00000 -0.00003 -0.00015 -0.00017 1.88741 D1 -0.04395 -0.00001 0.00006 -0.00273 -0.00268 -0.04663 D2 2.07128 -0.00003 0.00006 -0.00257 -0.00251 2.06876 D3 -2.10807 -0.00001 -0.00007 -0.00237 -0.00243 -2.11050 D4 2.04820 -0.00000 -0.00009 -0.00253 -0.00262 2.04558 D5 -2.11976 -0.00002 -0.00009 -0.00236 -0.00245 -2.12222 D6 -0.01592 -0.00000 -0.00022 -0.00216 -0.00238 -0.01830 D7 -2.13847 0.00003 -0.00006 -0.00220 -0.00226 -2.14073 D8 -0.02325 0.00001 -0.00006 -0.00203 -0.00209 -0.02534 D9 2.08059 0.00003 -0.00018 -0.00183 -0.00201 2.07858 D10 -1.23346 0.00016 -0.00027 0.00318 0.00292 -1.23054 D11 0.64456 0.00009 -0.00003 0.00324 0.00321 0.64777 D12 2.83050 0.00005 -0.00005 0.00189 0.00184 2.83234 D13 2.96081 0.00007 -0.00017 0.00266 0.00249 2.96331 D14 -1.44435 0.00001 0.00007 0.00272 0.00278 -1.44157 D15 0.74159 -0.00004 0.00005 0.00137 0.00141 0.74300 D16 0.87249 0.00008 -0.00019 0.00278 0.00259 0.87508 D17 2.75051 0.00002 0.00005 0.00284 0.00288 2.75339 D18 -1.34674 -0.00003 0.00003 0.00149 0.00152 -1.34522 D19 1.24741 0.00007 -0.00024 0.00241 0.00217 1.24958 D20 -0.56438 0.00001 -0.00007 0.00148 0.00141 -0.56297 D21 -2.85029 0.00001 0.00010 0.00168 0.00178 -2.84851 D22 -0.88574 0.00003 -0.00016 0.00192 0.00175 -0.88399 D23 -2.69754 -0.00003 0.00000 0.00099 0.00100 -2.69654 D24 1.29975 -0.00003 0.00017 0.00119 0.00136 1.30111 D25 -2.94162 0.00003 -0.00020 0.00171 0.00151 -2.94010 D26 1.52978 -0.00004 -0.00003 0.00078 0.00075 1.53053 D27 -0.75613 -0.00003 0.00014 0.00098 0.00112 -0.75501 D28 -1.23951 0.00001 0.00038 -0.00027 0.00011 -1.23940 D29 1.88662 0.00002 -0.00008 0.00100 0.00092 1.88755 D30 0.59221 -0.00004 0.00035 -0.00056 -0.00020 0.59201 D31 -2.56484 -0.00004 -0.00011 0.00072 0.00061 -2.56423 D32 2.85329 0.00000 0.00010 -0.00033 -0.00023 2.85306 D33 -0.30376 0.00000 -0.00036 0.00094 0.00058 -0.30318 D34 0.91802 0.00009 0.00001 0.00117 0.00118 0.91920 D35 2.97997 0.00013 0.00007 0.00187 0.00194 2.98191 D36 -1.14500 0.00017 -0.00008 0.00267 0.00259 -1.14241 D37 -0.92641 -0.00001 -0.00008 0.00088 0.00080 -0.92561 D38 1.13555 0.00002 -0.00002 0.00158 0.00156 1.13710 D39 -2.98943 0.00007 -0.00017 0.00238 0.00221 -2.98721 D40 -3.12964 0.00005 -0.00001 0.00116 0.00115 -3.12849 D41 -1.06768 0.00008 0.00005 0.00186 0.00191 -1.06578 D42 1.09053 0.00013 -0.00010 0.00266 0.00256 1.09309 D43 3.13093 -0.00006 -0.00014 -0.00001 -0.00016 3.13077 D44 -1.07756 -0.00003 -0.00012 0.00044 0.00031 -1.07725 D45 1.01781 -0.00005 -0.00013 0.00020 0.00006 1.01787 D46 -1.07761 -0.00000 0.00022 -0.00018 0.00004 -1.07757 D47 0.99708 0.00002 0.00023 0.00028 0.00051 0.99759 D48 3.09245 0.00001 0.00023 0.00003 0.00026 3.09271 D49 1.00454 0.00003 -0.00006 0.00047 0.00041 1.00495 D50 3.07924 0.00006 -0.00004 0.00092 0.00088 3.08012 D51 -1.10858 0.00004 -0.00004 0.00068 0.00063 -1.10795 D52 0.01390 -0.00003 -0.00039 -0.00025 -0.00064 0.01326 D53 -2.09033 -0.00001 -0.00042 0.00004 -0.00038 -2.09071 D54 2.13620 0.00001 -0.00057 0.00017 -0.00040 2.13580 D55 -3.11234 -0.00003 0.00007 -0.00151 -0.00144 -3.11378 D56 1.06662 -0.00002 0.00004 -0.00122 -0.00118 1.06544 D57 -0.99004 0.00000 -0.00011 -0.00109 -0.00120 -0.99124 D58 1.25719 -0.00007 0.00036 -0.00088 -0.00052 1.25667 D59 -0.62395 0.00002 0.00025 0.00070 0.00094 -0.62300 D60 -2.80464 -0.00004 0.00026 -0.00016 0.00010 -2.80454 D61 -2.97292 -0.00008 0.00072 -0.00138 -0.00066 -2.97358 D62 1.42913 0.00001 0.00061 0.00020 0.00081 1.42994 D63 -0.75157 -0.00004 0.00062 -0.00065 -0.00003 -0.75160 D64 -0.82400 -0.00001 0.00067 -0.00063 0.00004 -0.82396 D65 -2.70514 0.00007 0.00056 0.00095 0.00151 -2.70363 D66 1.39735 0.00002 0.00057 0.00010 0.00067 1.39802 D67 -0.96509 -0.00009 0.00000 -0.00239 -0.00239 -0.96748 D68 -3.01983 -0.00008 -0.00003 -0.00318 -0.00321 -3.02303 D69 1.10697 -0.00009 -0.00015 -0.00293 -0.00308 1.10389 D70 0.96375 -0.00011 0.00006 -0.00167 -0.00161 0.96214 D71 -1.09099 -0.00010 0.00003 -0.00246 -0.00243 -1.09342 D72 3.03581 -0.00011 -0.00009 -0.00221 -0.00230 3.03351 D73 3.13711 -0.00001 -0.00003 -0.00061 -0.00064 3.13648 D74 1.08237 0.00001 -0.00006 -0.00140 -0.00146 1.08092 D75 -1.07402 -0.00000 -0.00018 -0.00115 -0.00133 -1.07534 D76 -0.82384 0.00001 0.00007 -0.00084 -0.00077 -0.82461 D77 1.27767 0.00002 0.00012 -0.00076 -0.00064 1.27703 D78 -2.93825 -0.00002 0.00011 -0.00120 -0.00109 -2.93934 D79 1.02152 0.00003 0.00007 -0.00022 -0.00015 1.02137 D80 3.12302 0.00004 0.00012 -0.00014 -0.00002 3.12301 D81 -1.09289 0.00000 0.00011 -0.00058 -0.00047 -1.09336 D82 -3.04679 -0.00002 0.00028 -0.00133 -0.00106 -3.04784 D83 -0.94528 -0.00001 0.00032 -0.00125 -0.00093 -0.94621 D84 1.12199 -0.00005 0.00031 -0.00169 -0.00138 1.12061 D85 3.00226 -0.00001 0.00022 0.00137 0.00159 3.00384 D86 -1.21831 0.00001 0.00019 0.00151 0.00170 -1.21660 D87 0.89711 -0.00001 0.00025 0.00134 0.00159 0.89870 D88 1.14947 0.00001 0.00029 0.00218 0.00246 1.15193 D89 -3.07110 0.00003 0.00026 0.00232 0.00258 -3.06852 D90 -0.95567 0.00001 0.00032 0.00215 0.00247 -0.95321 D91 -1.06747 -0.00000 0.00013 0.00226 0.00239 -1.06508 D92 0.99515 0.00002 0.00010 0.00241 0.00251 0.99766 D93 3.11057 -0.00000 0.00016 0.00224 0.00239 3.11297 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.009887 0.001800 NO RMS Displacement 0.002184 0.001200 NO Predicted change in Energy=-3.807983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041716 -0.049577 -0.024347 2 6 0 -0.052028 -0.027709 1.532231 3 6 0 1.460232 -0.021464 1.932373 4 6 0 1.910337 1.391379 1.543687 5 6 0 1.934249 1.436918 0.010764 6 6 0 1.465485 0.016613 -0.355940 7 6 0 2.106596 -0.858075 0.770163 8 6 0 3.643908 -0.833870 0.780351 9 1 0 4.067512 0.163745 0.901015 10 1 0 4.029747 -1.446691 1.598362 11 1 0 4.037020 -1.251098 -0.150924 12 6 0 1.670169 -2.328441 0.731206 13 1 0 2.047515 -2.804986 -0.178291 14 1 0 2.087138 -2.876000 1.579980 15 1 0 0.590182 -2.467044 0.749578 16 1 0 1.716682 -0.288962 -1.372659 17 1 0 2.945715 1.665111 -0.330870 18 1 0 1.282420 2.230574 -0.360704 19 8 0 2.178346 2.298493 2.292027 20 6 0 1.743426 -0.397666 3.371848 21 1 0 2.814206 -0.385602 3.586183 22 1 0 1.272808 0.315569 4.051667 23 1 0 1.357576 -1.393479 3.603051 24 1 0 -0.575841 0.837523 1.942506 25 1 0 -0.533645 -0.914106 1.948785 26 1 0 -0.502383 -0.957493 -0.415034 27 1 0 -0.583504 0.793383 -0.456487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556766 0.000000 3 C 2.466859 1.564316 0.000000 4 C 2.888874 2.421739 1.532904 0.000000 5 C 2.472921 2.899188 2.458486 1.533786 0.000000 6 C 1.544666 2.422809 2.288636 2.386725 1.539960 7 C 2.429025 2.435142 1.571126 2.386818 2.423506 8 C 3.853112 3.856833 2.599153 2.922273 2.944771 9 H 4.217530 4.172015 2.809967 2.563888 2.639002 10 H 4.600209 4.321895 2.957236 3.542532 3.902151 11 H 4.253911 4.588029 3.534397 3.791724 3.416609 12 C 2.948666 2.983450 2.609410 3.815084 3.842746 13 H 3.461339 3.879077 3.542287 4.538007 4.247625 14 H 3.885171 3.562453 2.943734 4.271194 4.592067 15 H 2.615798 2.641086 2.852517 4.154617 4.194434 16 H 2.228726 3.411009 3.325742 3.371368 2.222579 17 H 3.458157 3.914492 3.189586 2.158912 1.091718 18 H 2.658112 3.234779 3.218927 2.173760 1.092135 19 O 3.975889 3.311053 2.455043 1.206108 2.450726 20 C 3.852536 2.597058 1.514534 2.563340 3.833927 21 H 4.615747 3.544305 2.168162 2.854195 4.108470 22 H 4.298277 2.867156 2.154095 2.802458 4.245447 23 H 4.113648 2.853174 2.164284 3.507414 4.609579 24 H 2.222779 1.091481 2.209877 2.578157 3.223578 25 H 2.209673 1.091408 2.184634 3.384142 3.920936 26 H 1.090487 2.204350 3.199739 3.895511 3.442627 27 H 1.091266 2.216226 3.247690 3.252313 2.640367 6 7 8 9 10 6 C 0.000000 7 C 1.563397 0.000000 8 C 2.600000 1.537535 0.000000 9 H 2.893463 2.215046 1.090521 0.000000 10 H 3.540620 2.175061 1.092504 1.755342 0.000000 11 H 2.874354 2.174719 1.093567 1.763316 1.760202 12 C 2.592886 1.534262 2.476247 3.462236 2.664029 13 H 2.886476 2.166453 2.711598 3.749487 2.988428 14 H 3.535739 2.174443 2.689468 3.690925 2.411844 15 H 2.856025 2.211044 3.463155 4.363005 3.686755 16 H 1.090960 2.251135 2.940505 3.301657 3.939235 17 H 2.215683 2.877996 2.822621 2.242782 3.818426 18 H 2.221521 3.390852 4.033540 3.690590 4.990794 19 O 3.567474 3.505016 3.774219 3.171910 4.235004 20 C 3.761021 2.666952 3.243141 3.438252 3.077819 21 H 4.185827 2.941753 2.960074 3.013750 2.560250 22 H 4.421933 3.583422 4.200575 4.214265 4.089618 23 H 4.203999 2.978748 3.675338 4.131549 3.340974 24 H 3.181786 3.383033 4.685129 4.806185 5.152428 25 H 3.189752 2.891914 4.338620 4.840479 4.607710 26 H 2.196562 2.867290 4.316938 4.886011 4.983300 27 H 2.193591 3.386536 4.695608 4.885817 5.524710 11 12 13 14 15 11 H 0.000000 12 C 2.746052 0.000000 13 H 2.524569 1.093924 0.000000 14 H 3.072194 1.092750 1.760150 0.000000 15 H 3.764322 1.089000 1.760388 1.760025 0.000000 16 H 2.793261 2.930509 2.804700 3.943105 3.242982 17 H 3.118910 4.324751 4.561996 5.001019 4.877561 18 H 4.444532 4.703959 5.096617 5.521858 4.876426 19 O 4.692789 4.909472 5.671427 5.224051 5.254689 20 C 4.289387 3.272041 4.300133 3.077510 3.533921 21 H 4.026204 3.637903 4.540098 3.279567 4.162332 22 H 5.268499 4.263114 5.313245 4.118067 4.371808 23 H 4.614327 3.036340 4.094742 2.612077 3.143842 24 H 5.479349 4.066342 4.964640 4.584009 3.701736 25 H 5.041163 2.887844 3.842169 3.294472 2.261128 26 H 4.556549 2.813067 3.157730 3.790299 2.197444 27 H 5.061868 4.029323 4.466309 4.974324 3.669130 16 17 18 19 20 16 H 0.000000 17 H 2.532636 0.000000 18 H 2.749672 1.757039 0.000000 19 O 4.509765 2.805284 2.800764 0.000000 20 C 4.745827 4.405754 4.588258 2.936740 0.000000 21 H 5.079764 4.423349 4.976812 3.046887 1.092087 22 H 5.475928 4.881240 4.810026 2.801484 1.091943 23 H 5.109462 5.229998 5.371290 4.002886 1.092693 24 H 4.185087 4.272528 3.270856 3.137219 2.991272 25 H 4.060391 4.894398 4.303585 4.218234 2.734387 26 H 2.507635 4.332957 3.654072 5.011580 4.438191 27 H 2.702166 3.637454 2.357194 4.177021 4.635661 21 22 23 24 25 21 H 0.000000 22 H 1.756196 0.000000 23 H 1.771403 1.768979 0.000000 24 H 3.961076 2.852805 3.387164 0.000000 25 H 3.764106 3.032736 2.557951 1.752149 0.000000 26 H 5.228437 4.972263 4.449105 2.964030 2.364424 27 H 5.410879 4.898740 5.002999 2.399412 2.950142 26 27 26 H 0.000000 27 H 1.753245 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.572668 -1.780129 -0.865055 2 6 0 0.075782 -0.593984 -1.637125 3 6 0 0.293809 0.507707 -0.548169 4 6 0 1.443440 -0.063331 0.289721 5 6 0 0.866623 -1.248346 1.074271 6 6 0 -0.595607 -1.266514 0.591539 7 6 0 -0.918822 0.253214 0.417853 8 6 0 -0.841065 1.061139 1.723696 9 1 0 0.133853 1.018042 2.210433 10 1 0 -1.057905 2.114947 1.533871 11 1 0 -1.585509 0.700469 2.438965 12 6 0 -2.293333 0.522619 -0.208327 13 1 0 -3.083733 0.191777 0.471732 14 1 0 -2.437043 1.593028 -0.374681 15 1 0 -2.448806 0.018460 -1.160993 16 1 0 -1.277254 -1.807859 1.249184 17 1 0 0.971113 -1.061563 2.144805 18 1 0 1.420249 -2.163066 0.851687 19 8 0 2.583972 0.327937 0.317898 20 6 0 0.540887 1.901254 -1.087420 21 1 0 0.674380 2.625412 -0.280928 22 1 0 1.451752 1.920885 -1.689317 23 1 0 -0.288976 2.234701 -1.715208 24 1 0 1.014927 -0.864726 -2.122961 25 1 0 -0.582393 -0.207463 -2.417241 26 1 0 -1.575909 -1.996873 -1.233418 27 1 0 0.005208 -2.701448 -0.955014 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4435181 1.1750204 1.0914826 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 415 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 590 primitive gaussians, 415 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 685.9587306450 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 393 RedAO= T EigKep= 3.42D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262143/Gau-5319.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.000100 -0.000007 0.001189 Ang= 0.14 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) = -466.061434667 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0046 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 0.000048276 0.000142767 -0.000105287 2 6 0.000104752 -0.000100267 0.000023301 3 6 -0.000119203 0.000090799 0.000003815 4 6 0.000127902 0.000048064 -0.000036536 5 6 -0.000088215 -0.000035103 0.000072818 6 6 -0.000102850 -0.000082558 0.000009110 7 6 0.000089566 -0.000009454 -0.000063239 8 6 -0.000032162 -0.000017197 0.000035394 9 1 0.000005132 -0.000001111 0.000001082 10 1 -0.000006941 -0.000013717 0.000001081 11 1 -0.000015348 -0.000009039 0.000001996 12 6 0.000002642 -0.000005841 0.000016328 13 1 -0.000010237 -0.000014701 -0.000004467 14 1 0.000002859 -0.000009435 0.000001722 15 1 0.000024443 -0.000007184 0.000022240 16 1 -0.000032697 -0.000007513 -0.000025753 17 1 0.000016140 -0.000028207 0.000045304 18 1 0.000004731 -0.000031541 0.000018390 19 8 -0.000030587 -0.000034373 0.000003705 20 6 0.000049050 0.000067546 -0.000006926 21 1 -0.000014331 0.000004306 -0.000005090 22 1 0.000006313 -0.000019942 -0.000008990 23 1 -0.000015695 -0.000015915 0.000005015 24 1 0.000006824 0.000018479 -0.000006016 25 1 -0.000019063 -0.000001543 0.000005199 26 1 0.000019967 0.000047561 -0.000006887 27 1 -0.000021270 0.000025118 0.000002689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142767 RMS 0.000045558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096623 RMS 0.000025303 Search for a local minimum. Step number 10 out of a maximum of 162 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 6 7 8 9 10 DE= -2.38D-06 DEPred=-3.81D-06 R= 6.26D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 2.6955D+00 5.0561D-02 Trust test= 6.26D-01 RLast= 1.69D-02 DXMaxT set to 1.60D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00263 0.00288 0.00378 0.00502 0.00671 Eigenvalues --- 0.01758 0.02231 0.02819 0.03180 0.03749 Eigenvalues --- 0.03828 0.03938 0.04658 0.04846 0.05076 Eigenvalues --- 0.05130 0.05169 0.05223 0.05378 0.05508 Eigenvalues --- 0.05532 0.05579 0.05662 0.05740 0.05960 Eigenvalues --- 0.06677 0.06839 0.07025 0.07731 0.07815 Eigenvalues --- 0.08333 0.08907 0.09373 0.10809 0.12269 Eigenvalues --- 0.13021 0.15723 0.15977 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16014 0.16106 0.16389 Eigenvalues --- 0.18792 0.20412 0.23769 0.24391 0.24752 Eigenvalues --- 0.25334 0.26327 0.26692 0.27534 0.28181 Eigenvalues --- 0.28724 0.29336 0.30449 0.34284 0.34373 Eigenvalues --- 0.34388 0.34429 0.34438 0.34458 0.34473 Eigenvalues --- 0.34520 0.34592 0.34634 0.34659 0.34704 Eigenvalues --- 0.34849 0.35004 0.35106 0.35309 0.94581 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.19454851D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56440 0.32424 0.09771 0.00831 0.00534 Iteration 1 RMS(Cart)= 0.00090684 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94186 0.00005 -0.00012 0.00027 0.00014 2.94201 R2 2.91900 -0.00010 0.00013 -0.00046 -0.00033 2.91866 R3 2.06072 -0.00004 -0.00007 0.00001 -0.00006 2.06066 R4 2.06219 0.00003 0.00009 -0.00006 0.00003 2.06222 R5 2.95613 -0.00005 0.00043 -0.00068 -0.00026 2.95587 R6 2.06260 0.00001 -0.00004 0.00006 0.00002 2.06262 R7 2.06246 0.00002 0.00001 0.00003 0.00003 2.06250 R8 2.89677 -0.00004 0.00023 -0.00037 -0.00014 2.89663 R9 2.96900 0.00005 -0.00060 0.00077 0.00016 2.96916 R10 2.86206 -0.00002 0.00009 -0.00019 -0.00010 2.86196 R11 2.89844 -0.00009 0.00001 -0.00037 -0.00036 2.89808 R12 2.27921 -0.00003 0.00023 -0.00022 0.00001 2.27922 R13 2.91010 -0.00003 -0.00024 0.00020 -0.00003 2.91007 R14 2.06305 -0.00001 0.00028 -0.00037 -0.00009 2.06296 R15 2.06384 -0.00003 -0.00015 0.00009 -0.00006 2.06378 R16 2.95439 0.00005 0.00028 -0.00012 0.00016 2.95455 R17 2.06162 0.00002 -0.00006 0.00013 0.00006 2.06168 R18 2.90552 -0.00004 0.00004 -0.00015 -0.00012 2.90541 R19 2.89934 0.00002 0.00008 -0.00003 0.00005 2.89939 R20 2.06079 0.00001 0.00001 0.00001 0.00002 2.06080 R21 2.06453 0.00000 0.00003 -0.00004 -0.00001 2.06452 R22 2.06654 -0.00001 -0.00004 0.00003 -0.00001 2.06654 R23 2.06722 0.00001 -0.00003 0.00006 0.00003 2.06725 R24 2.06500 0.00001 0.00003 -0.00002 0.00001 2.06501 R25 2.05791 -0.00003 -0.00002 -0.00002 -0.00004 2.05787 R26 2.06375 -0.00002 0.00002 -0.00006 -0.00004 2.06370 R27 2.06347 -0.00002 -0.00003 -0.00002 -0.00005 2.06342 R28 2.06489 0.00002 0.00004 0.00001 0.00004 2.06493 A1 1.79313 -0.00003 -0.00014 0.00017 0.00003 1.79316 A2 1.94671 0.00002 -0.00011 0.00023 0.00011 1.94682 A3 1.96255 0.00001 0.00010 -0.00014 -0.00004 1.96251 A4 1.95084 -0.00002 0.00017 -0.00038 -0.00021 1.95063 A5 1.94585 0.00004 0.00011 0.00000 0.00012 1.94597 A6 1.86662 -0.00001 -0.00012 0.00011 -0.00001 1.86661 A7 1.82287 0.00003 0.00014 -0.00011 0.00003 1.82290 A8 1.97160 -0.00003 -0.00013 -0.00001 -0.00014 1.97146 A9 1.95318 0.00001 0.00023 -0.00015 0.00008 1.95326 A10 1.94403 -0.00003 -0.00013 -0.00007 -0.00021 1.94382 A11 1.90944 0.00002 -0.00019 0.00042 0.00023 1.90967 A12 1.86353 0.00001 0.00007 -0.00005 0.00001 1.86354 A13 1.79536 -0.00000 -0.00042 0.00078 0.00036 1.79572 A14 1.77866 -0.00001 -0.00005 -0.00018 -0.00023 1.77843 A15 2.00742 0.00004 -0.00031 0.00047 0.00017 2.00759 A16 1.75424 0.00003 0.00025 -0.00015 0.00010 1.75434 A17 1.99877 -0.00003 0.00019 -0.00057 -0.00038 1.99839 A18 2.08734 -0.00002 0.00028 -0.00025 0.00003 2.08737 A19 1.86018 -0.00004 -0.00009 0.00005 -0.00003 1.86015 A20 2.21569 -0.00001 0.00004 -0.00019 -0.00014 2.21555 A21 2.20721 0.00005 0.00002 0.00014 0.00017 2.20738 A22 1.77814 0.00007 0.00003 0.00015 0.00018 1.77832 A23 1.91071 -0.00005 -0.00027 -0.00024 -0.00050 1.91021 A24 1.93073 -0.00002 0.00053 -0.00060 -0.00006 1.93067 A25 1.98263 -0.00001 -0.00001 0.00001 0.00000 1.98263 A26 1.99058 -0.00003 -0.00004 0.00006 0.00002 1.99060 A27 1.86987 0.00003 -0.00022 0.00053 0.00031 1.87017 A28 1.86024 -0.00004 -0.00067 0.00018 -0.00049 1.85975 A29 1.79418 0.00007 0.00058 -0.00004 0.00054 1.79472 A30 1.99624 -0.00002 0.00014 -0.00035 -0.00020 1.99604 A31 1.79226 -0.00005 -0.00008 -0.00024 -0.00032 1.79195 A32 1.99343 0.00004 0.00001 0.00018 0.00018 1.99362 A33 2.00440 0.00000 0.00002 0.00025 0.00027 2.00467 A34 1.63704 -0.00003 0.00007 -0.00017 -0.00011 1.63694 A35 1.98019 0.00000 -0.00018 0.00004 -0.00014 1.98006 A36 1.99552 0.00002 0.00010 -0.00012 -0.00002 1.99550 A37 1.98885 0.00003 0.00009 0.00010 0.00019 1.98904 A38 1.98367 0.00003 0.00016 0.00014 0.00030 1.98397 A39 1.87514 -0.00004 -0.00019 0.00000 -0.00019 1.87495 A40 1.98616 0.00001 -0.00008 0.00020 0.00012 1.98628 A41 1.92757 -0.00001 -0.00000 -0.00011 -0.00011 1.92746 A42 1.92599 -0.00001 0.00012 -0.00021 -0.00009 1.92590 A43 1.86828 0.00000 -0.00004 0.00008 0.00004 1.86831 A44 1.87928 0.00001 -0.00004 0.00010 0.00006 1.87934 A45 1.87199 0.00001 0.00005 -0.00006 -0.00001 1.87198 A46 1.91822 0.00001 -0.00014 0.00030 0.00016 1.91838 A47 1.93045 -0.00001 0.00007 -0.00016 -0.00009 1.93036 A48 1.98630 0.00002 -0.00002 0.00008 0.00006 1.98636 A49 1.87116 -0.00001 0.00008 -0.00016 -0.00008 1.87108 A50 1.87620 -0.00001 0.00010 -0.00008 0.00002 1.87621 A51 1.87710 -0.00001 -0.00008 0.00000 -0.00008 1.87703 A52 1.94671 -0.00000 0.00010 -0.00013 -0.00002 1.94669 A53 1.92718 0.00001 -0.00028 0.00036 0.00007 1.92725 A54 1.94062 -0.00000 0.00026 -0.00034 -0.00008 1.94053 A55 1.86835 -0.00000 -0.00008 0.00011 0.00003 1.86838 A56 1.89101 0.00001 -0.00011 0.00019 0.00008 1.89109 A57 1.88741 -0.00001 0.00010 -0.00017 -0.00007 1.88734 D1 -0.04663 0.00006 0.00135 0.00061 0.00196 -0.04466 D2 2.06876 0.00002 0.00121 0.00045 0.00165 2.07042 D3 -2.11050 0.00002 0.00137 0.00026 0.00163 -2.10887 D4 2.04558 0.00002 0.00141 0.00037 0.00179 2.04736 D5 -2.12222 -0.00001 0.00127 0.00021 0.00148 -2.12074 D6 -0.01830 -0.00002 0.00144 0.00002 0.00146 -0.01684 D7 -2.14073 0.00003 0.00125 0.00058 0.00183 -2.13890 D8 -0.02534 -0.00000 0.00111 0.00041 0.00152 -0.02382 D9 2.07858 -0.00001 0.00128 0.00022 0.00150 2.08008 D10 -1.23054 -0.00000 -0.00130 -0.00001 -0.00132 -1.23186 D11 0.64777 -0.00004 -0.00140 -0.00023 -0.00162 0.64614 D12 2.83234 -0.00000 -0.00088 -0.00014 -0.00102 2.83132 D13 2.96331 0.00001 -0.00117 -0.00020 -0.00137 2.96194 D14 -1.44157 -0.00003 -0.00126 -0.00041 -0.00167 -1.44324 D15 0.74300 0.00001 -0.00074 -0.00033 -0.00107 0.74193 D16 0.87508 0.00001 -0.00121 -0.00008 -0.00129 0.87379 D17 2.75339 -0.00003 -0.00130 -0.00030 -0.00160 2.75179 D18 -1.34522 0.00001 -0.00079 -0.00021 -0.00100 -1.34622 D19 1.24958 -0.00002 -0.00085 -0.00059 -0.00145 1.24813 D20 -0.56297 -0.00004 -0.00099 -0.00060 -0.00158 -0.56456 D21 -2.84851 -0.00004 -0.00111 -0.00045 -0.00156 -2.85007 D22 -0.88399 0.00001 -0.00071 -0.00047 -0.00119 -0.88518 D23 -2.69654 -0.00001 -0.00085 -0.00048 -0.00133 -2.69787 D24 1.30111 -0.00001 -0.00097 -0.00033 -0.00130 1.29981 D25 -2.94010 0.00001 -0.00060 -0.00062 -0.00122 -2.94133 D26 1.53053 -0.00001 -0.00073 -0.00063 -0.00136 1.52917 D27 -0.75501 -0.00001 -0.00085 -0.00048 -0.00133 -0.75634 D28 -1.23940 0.00002 -0.00052 0.00018 -0.00034 -1.23974 D29 1.88755 0.00000 -0.00101 0.00017 -0.00084 1.88671 D30 0.59201 0.00002 -0.00060 0.00014 -0.00046 0.59154 D31 -2.56423 0.00000 -0.00109 0.00013 -0.00096 -2.56519 D32 2.85306 -0.00000 0.00006 -0.00064 -0.00058 2.85248 D33 -0.30318 -0.00002 -0.00043 -0.00065 -0.00108 -0.30426 D34 0.91920 -0.00002 -0.00005 0.00045 0.00040 0.91960 D35 2.98191 -0.00001 0.00003 0.00049 0.00052 2.98242 D36 -1.14241 -0.00005 -0.00030 0.00043 0.00012 -1.14229 D37 -0.92561 -0.00002 0.00034 -0.00029 0.00005 -0.92555 D38 1.13710 -0.00001 0.00042 -0.00025 0.00017 1.13727 D39 -2.98721 -0.00005 0.00009 -0.00031 -0.00023 -2.98744 D40 -3.12849 0.00001 -0.00030 0.00075 0.00045 -3.12804 D41 -1.06578 0.00002 -0.00023 0.00079 0.00056 -1.06521 D42 1.09309 -0.00002 -0.00056 0.00073 0.00017 1.09326 D43 3.13077 0.00001 0.00015 0.00005 0.00020 3.13097 D44 -1.07725 0.00001 -0.00007 0.00034 0.00027 -1.07698 D45 1.01787 0.00000 0.00004 0.00013 0.00018 1.01805 D46 -1.07757 0.00000 -0.00051 0.00103 0.00052 -1.07705 D47 0.99759 0.00000 -0.00073 0.00132 0.00059 0.99818 D48 3.09271 0.00000 -0.00061 0.00111 0.00050 3.09321 D49 1.00495 -0.00000 0.00026 0.00009 0.00034 1.00530 D50 3.08012 -0.00000 0.00004 0.00037 0.00041 3.08053 D51 -1.10795 -0.00000 0.00015 0.00017 0.00032 -1.10763 D52 0.01326 0.00000 0.00075 -0.00006 0.00069 0.01395 D53 -2.09071 -0.00001 0.00086 -0.00005 0.00082 -2.08989 D54 2.13580 -0.00000 0.00098 -0.00019 0.00078 2.13658 D55 -3.11378 0.00002 0.00124 -0.00005 0.00119 -3.11259 D56 1.06544 0.00001 0.00135 -0.00004 0.00132 1.06676 D57 -0.99124 0.00001 0.00147 -0.00018 0.00128 -0.98996 D58 1.25667 0.00003 -0.00002 -0.00029 -0.00032 1.25635 D59 -0.62300 -0.00001 -0.00040 -0.00022 -0.00062 -0.62362 D60 -2.80454 -0.00001 -0.00036 -0.00048 -0.00084 -2.80538 D61 -2.97358 0.00001 -0.00032 -0.00048 -0.00080 -2.97438 D62 1.42994 -0.00003 -0.00070 -0.00041 -0.00111 1.42883 D63 -0.75160 -0.00002 -0.00066 -0.00066 -0.00133 -0.75293 D64 -0.82396 0.00002 -0.00067 0.00030 -0.00036 -0.82432 D65 -2.70363 -0.00002 -0.00104 0.00037 -0.00067 -2.70430 D66 1.39802 -0.00001 -0.00101 0.00012 -0.00089 1.39713 D67 -0.96748 0.00002 0.00066 0.00001 0.00067 -0.96681 D68 -3.02303 0.00002 0.00081 0.00002 0.00082 -3.02221 D69 1.10389 0.00003 0.00086 -0.00018 0.00068 1.10457 D70 0.96214 -0.00002 0.00010 0.00011 0.00021 0.96235 D71 -1.09342 -0.00002 0.00024 0.00012 0.00036 -1.09305 D72 3.03351 -0.00001 0.00029 -0.00008 0.00022 3.03373 D73 3.13648 -0.00001 0.00005 0.00031 0.00037 3.13684 D74 1.08092 -0.00000 0.00020 0.00033 0.00052 1.08144 D75 -1.07534 0.00001 0.00025 0.00013 0.00038 -1.07496 D76 -0.82461 0.00000 0.00053 -0.00044 0.00008 -0.82452 D77 1.27703 0.00001 0.00041 -0.00028 0.00013 1.27716 D78 -2.93934 0.00000 0.00055 -0.00055 -0.00001 -2.93935 D79 1.02137 -0.00002 0.00055 -0.00057 -0.00002 1.02135 D80 3.12301 -0.00001 0.00044 -0.00041 0.00003 3.12303 D81 -1.09336 -0.00002 0.00057 -0.00068 -0.00011 -1.09347 D82 -3.04784 0.00001 0.00068 -0.00032 0.00036 -3.04748 D83 -0.94621 0.00002 0.00057 -0.00016 0.00041 -0.94580 D84 1.12061 0.00001 0.00070 -0.00043 0.00027 1.12088 D85 3.00384 0.00000 -0.00143 0.00016 -0.00128 3.00257 D86 -1.21660 -0.00000 -0.00138 0.00005 -0.00134 -1.21794 D87 0.89870 -0.00001 -0.00145 -0.00001 -0.00146 0.89725 D88 1.15193 0.00001 -0.00167 0.00036 -0.00131 1.15062 D89 -3.06852 0.00001 -0.00162 0.00025 -0.00137 -3.06989 D90 -0.95321 -0.00000 -0.00169 0.00020 -0.00149 -0.95470 D91 -1.06508 -0.00002 -0.00175 0.00013 -0.00163 -1.06671 D92 0.99766 -0.00002 -0.00171 0.00002 -0.00169 0.99597 D93 3.11297 -0.00003 -0.00177 -0.00004 -0.00181 3.11116 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004117 0.001800 NO RMS Displacement 0.000907 0.001200 YES Predicted change in Energy=-5.967556D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041814 -0.048485 -0.024565 2 6 0 -0.052071 -0.028531 1.532116 3 6 0 1.460057 -0.021479 1.932208 4 6 0 1.909958 1.391332 1.543470 5 6 0 1.934489 1.436538 0.010737 6 6 0 1.465272 0.016442 -0.356118 7 6 0 2.106503 -0.858242 0.770035 8 6 0 3.643750 -0.833988 0.780511 9 1 0 4.067423 0.163596 0.901271 10 1 0 4.029345 -1.446878 1.598580 11 1 0 4.036957 -1.251281 -0.150691 12 6 0 1.670397 -2.328742 0.731493 13 1 0 2.046558 -2.805235 -0.178540 14 1 0 2.088761 -2.876228 1.579637 15 1 0 0.590508 -2.467700 0.751498 16 1 0 1.715984 -0.289161 -1.372985 17 1 0 2.946344 1.664097 -0.330019 18 1 0 1.283232 2.230463 -0.361074 19 8 0 2.176935 2.298696 2.291881 20 6 0 1.743675 -0.397102 3.371696 21 1 0 2.814455 -0.384234 3.585870 22 1 0 1.272626 0.315882 4.051432 23 1 0 1.358484 -1.393142 3.603128 24 1 0 -0.576376 0.835967 1.943341 25 1 0 -0.533195 -0.915677 1.947688 26 1 0 -0.503299 -0.955425 -0.416466 27 1 0 -0.582812 0.795562 -0.455612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556842 0.000000 3 C 2.466842 1.564179 0.000000 4 C 2.888117 2.421920 1.532829 0.000000 5 C 2.472310 2.899559 2.458241 1.533596 0.000000 6 C 1.544491 2.422762 2.288646 2.386735 1.539942 7 C 2.429478 2.434878 1.571213 2.386926 2.423249 8 C 3.853382 3.856523 2.599056 2.922361 2.944388 9 H 4.217580 4.171943 2.809882 2.564062 2.638720 10 H 4.600482 4.321352 2.957078 3.542637 3.901764 11 H 4.254292 4.587713 3.534303 3.791795 3.416256 12 C 2.950062 2.983097 2.609487 3.815187 3.842730 13 H 3.461889 3.878231 3.542392 4.538188 4.247473 14 H 3.887022 3.562976 2.944345 4.271457 4.591862 15 H 2.618149 2.640420 2.852051 4.154552 4.195008 16 H 2.228456 3.410800 3.325876 3.371556 2.222716 17 H 3.457648 3.914463 3.188711 2.158345 1.091672 18 H 2.657554 3.235778 3.218952 2.173526 1.092106 19 O 3.974674 3.310845 2.454891 1.206112 2.450657 20 C 3.852803 2.597037 1.514482 2.562920 3.833366 21 H 4.615868 3.544207 2.168083 2.853445 4.107448 22 H 4.298171 2.867124 2.154079 2.802260 4.245133 23 H 4.114498 2.853230 2.164198 3.507081 4.609138 24 H 2.222761 1.091494 2.209615 2.578795 3.224917 25 H 2.209809 1.091425 2.184694 3.384477 3.920990 26 H 1.090456 2.204476 3.200515 3.895180 3.441918 27 H 1.091282 2.216275 3.246930 3.250411 2.639154 6 7 8 9 10 6 C 0.000000 7 C 1.563480 0.000000 8 C 2.600178 1.537474 0.000000 9 H 2.893764 2.215080 1.090530 0.000000 10 H 3.540708 2.174925 1.092499 1.755368 0.000000 11 H 2.874524 2.174596 1.093564 1.763357 1.760189 12 C 2.593234 1.534290 2.476048 3.462125 2.663486 13 H 2.886397 2.166604 2.712308 3.750179 2.989102 14 H 3.536017 2.174405 2.688371 3.689961 2.410241 15 H 2.857094 2.211096 3.462968 4.362922 3.685814 16 H 1.090995 2.251421 2.941201 3.302498 3.939815 17 H 2.215631 2.877089 2.821361 2.241516 3.817139 18 H 2.221498 3.390764 4.033128 3.690145 4.990413 19 O 3.567499 3.505315 3.774851 3.172758 4.235731 20 C 3.760999 2.667008 3.242745 3.437613 3.077378 21 H 4.185702 2.941905 2.959738 3.012825 2.560174 22 H 4.421908 3.583502 4.200400 4.213976 4.089414 23 H 4.204041 2.978602 3.674543 4.130595 3.339850 24 H 3.182367 3.383021 4.685125 4.806544 5.151981 25 H 3.189081 2.891051 4.337724 4.839990 4.606606 26 H 2.196232 2.868501 4.318045 4.886731 4.984655 27 H 2.193530 3.386693 4.695451 4.885202 5.524512 11 12 13 14 15 11 H 0.000000 12 C 2.745866 0.000000 13 H 2.525319 1.093939 0.000000 14 H 3.070823 1.092756 1.760116 0.000000 15 H 3.764523 1.088977 1.760393 1.759963 0.000000 16 H 2.794028 2.931007 2.804747 3.943330 3.244405 17 H 3.117855 4.324073 4.561522 4.999678 4.877642 18 H 4.444075 4.704248 5.096493 5.522094 4.877543 19 O 4.693419 4.909641 5.671868 5.224452 5.254338 20 C 4.289053 3.272197 4.300583 3.078412 3.533073 21 H 4.025937 3.638330 4.541112 3.280493 4.161783 22 H 5.268336 4.263127 5.313474 4.118909 4.370719 23 H 4.613621 3.036268 4.094932 2.612923 3.142651 24 H 5.479454 4.065950 4.963921 4.584280 3.700855 25 H 5.040051 2.886469 3.840105 3.294522 2.258839 26 H 4.557641 2.815806 3.159141 3.793769 2.201711 27 H 5.062095 4.030812 4.467224 4.976100 3.671876 16 17 18 19 20 16 H 0.000000 17 H 2.533136 0.000000 18 H 2.749498 1.757178 0.000000 19 O 4.510069 2.805186 2.800274 0.000000 20 C 4.745989 4.404275 4.587993 2.936161 0.000000 21 H 5.079953 4.421225 4.975907 3.046137 1.092065 22 H 5.476034 4.880177 4.809985 2.800955 1.091913 23 H 5.109627 5.228542 5.371320 4.002362 1.092716 24 H 4.185552 4.273584 3.273087 3.137161 2.990534 25 H 4.059335 4.893912 4.304415 4.218467 2.735115 26 H 2.506801 4.332367 3.653032 5.010799 4.439683 27 H 2.702343 3.636628 2.355844 4.174246 4.635005 21 22 23 24 25 21 H 0.000000 22 H 1.756174 0.000000 23 H 1.771453 1.768929 0.000000 24 H 3.960369 2.851902 3.386370 0.000000 25 H 3.764682 3.033722 2.558692 1.752181 0.000000 26 H 5.229956 4.973153 4.451401 2.963633 2.364678 27 H 5.409891 4.897570 5.003242 2.399302 2.950704 26 27 26 H 0.000000 27 H 1.753228 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570089 -1.781150 -0.864731 2 6 0 0.076167 -0.593865 -1.637043 3 6 0 0.293644 0.507738 -0.548085 4 6 0 1.443243 -0.062507 0.290249 5 6 0 0.866699 -1.247222 1.075082 6 6 0 -0.595186 -1.266917 0.591424 7 6 0 -0.919362 0.252659 0.417451 8 6 0 -0.842601 1.060998 1.723025 9 1 0 0.132142 1.018777 2.210210 10 1 0 -1.060144 2.114566 1.532701 11 1 0 -1.587139 0.700037 2.438045 12 6 0 -2.293726 0.521545 -0.209342 13 1 0 -3.084406 0.189189 0.469679 14 1 0 -2.438254 1.592050 -0.374404 15 1 0 -2.448080 0.018577 -1.162793 16 1 0 -1.276848 -1.809005 1.248497 17 1 0 0.970364 -1.059102 2.145415 18 1 0 1.421194 -2.161645 0.853584 19 8 0 2.583711 0.328989 0.318016 20 6 0 0.540534 1.901406 -1.086965 21 1 0 0.673826 2.625361 -0.280288 22 1 0 1.451378 1.921391 -1.688828 23 1 0 -0.289376 2.234785 -1.714769 24 1 0 1.015416 -0.863281 -2.123443 25 1 0 -0.582993 -0.208148 -2.416748 26 1 0 -1.572637 -2.000368 -1.233425 27 1 0 0.009935 -2.701207 -0.953961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4435897 1.1751189 1.0914467 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 415 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 590 primitive gaussians, 415 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 685.9703018583 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 393 RedAO= T EigKep= 3.42D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262143/Gau-5319.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000079 0.000193 -0.000309 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) = -466.061435727 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0046 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 0.000009299 -0.000004839 -0.000028164 2 6 0.000051095 0.000024274 0.000026799 3 6 -0.000080676 0.000009872 0.000003719 4 6 0.000016637 0.000026360 -0.000011751 5 6 -0.000028333 0.000018451 0.000019025 6 6 -0.000006849 -0.000001655 0.000013546 7 6 0.000043804 -0.000016874 -0.000029913 8 6 -0.000008631 -0.000013201 -0.000000087 9 1 0.000003564 -0.000011245 -0.000002008 10 1 -0.000003152 -0.000008801 0.000001155 11 1 0.000001088 -0.000005566 0.000000284 12 6 -0.000005382 0.000005075 -0.000002739 13 1 -0.000009039 0.000000663 -0.000000126 14 1 -0.000006918 -0.000005129 0.000003174 15 1 -0.000007468 0.000001939 -0.000000397 16 1 -0.000002665 0.000004250 0.000005102 17 1 0.000030204 -0.000002125 -0.000010609 18 1 0.000016714 -0.000015141 -0.000002048 19 8 0.000003815 -0.000021961 -0.000008792 20 6 0.000011723 -0.000009650 0.000007340 21 1 -0.000004128 -0.000000801 0.000000204 22 1 0.000001640 -0.000002364 -0.000004846 23 1 -0.000002017 -0.000009163 0.000013284 24 1 -0.000007030 0.000008700 -0.000006356 25 1 0.000002621 0.000010132 0.000000517 26 1 -0.000015386 0.000007254 0.000011536 27 1 -0.000004532 0.000011547 0.000002152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080676 RMS 0.000016409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038661 RMS 0.000006695 Search for a local minimum. Step number 11 out of a maximum of 162 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 6 7 8 9 10 11 DE= -1.06D-06 DEPred=-5.97D-07 R= 1.78D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 2.6955D+00 3.0328D-02 Trust test= 1.78D+00 RLast= 1.01D-02 DXMaxT set to 1.60D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00263 0.00286 0.00391 0.00494 0.00679 Eigenvalues --- 0.01755 0.02231 0.02817 0.03190 0.03697 Eigenvalues --- 0.03802 0.03940 0.04613 0.04879 0.05076 Eigenvalues --- 0.05154 0.05168 0.05228 0.05437 0.05510 Eigenvalues --- 0.05541 0.05606 0.05669 0.05739 0.06025 Eigenvalues --- 0.06741 0.06848 0.07004 0.07727 0.07804 Eigenvalues --- 0.08352 0.08976 0.09409 0.10803 0.12342 Eigenvalues --- 0.12947 0.15745 0.15918 0.15998 0.16000 Eigenvalues --- 0.16001 0.16012 0.16035 0.16126 0.16404 Eigenvalues --- 0.19195 0.19395 0.23755 0.24337 0.24706 Eigenvalues --- 0.25254 0.26348 0.26655 0.27443 0.28227 Eigenvalues --- 0.28730 0.29366 0.30730 0.34344 0.34374 Eigenvalues --- 0.34388 0.34429 0.34443 0.34454 0.34511 Eigenvalues --- 0.34587 0.34611 0.34658 0.34665 0.34769 Eigenvalues --- 0.34842 0.34998 0.35108 0.35300 0.94157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-5.59763461D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99957 0.01674 -0.01345 -0.00393 0.00167 RFO-DIIS coefs: -0.00060 Iteration 1 RMS(Cart)= 0.00012720 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94201 0.00001 0.00000 0.00003 0.00003 2.94204 R2 2.91866 0.00000 -0.00000 -0.00001 -0.00001 2.91865 R3 2.06066 0.00000 0.00000 -0.00000 0.00000 2.06066 R4 2.06222 0.00001 -0.00000 0.00002 0.00002 2.06224 R5 2.95587 -0.00004 -0.00002 -0.00017 -0.00018 2.95568 R6 2.06262 0.00000 0.00000 0.00001 0.00001 2.06264 R7 2.06250 -0.00000 -0.00000 -0.00001 -0.00001 2.06249 R8 2.89663 0.00001 -0.00002 0.00005 0.00004 2.89666 R9 2.96916 0.00003 0.00002 0.00016 0.00019 2.96935 R10 2.86196 0.00002 -0.00001 0.00007 0.00006 2.86202 R11 2.89808 -0.00001 -0.00001 -0.00003 -0.00003 2.89804 R12 2.27922 -0.00002 -0.00001 -0.00003 -0.00004 2.27918 R13 2.91007 0.00000 0.00001 0.00001 0.00002 2.91009 R14 2.06296 0.00003 -0.00001 0.00007 0.00006 2.06302 R15 2.06378 -0.00002 0.00000 -0.00005 -0.00005 2.06373 R16 2.95455 0.00000 -0.00002 0.00002 0.00000 2.95455 R17 2.06168 -0.00001 0.00000 -0.00002 -0.00001 2.06167 R18 2.90541 0.00000 -0.00000 -0.00000 -0.00001 2.90540 R19 2.89939 -0.00000 -0.00000 -0.00001 -0.00001 2.89938 R20 2.06080 -0.00000 0.00000 -0.00001 -0.00001 2.06080 R21 2.06452 0.00000 -0.00000 0.00001 0.00001 2.06453 R22 2.06654 -0.00000 0.00000 -0.00000 0.00000 2.06654 R23 2.06725 -0.00000 0.00000 -0.00000 0.00000 2.06725 R24 2.06501 0.00000 -0.00000 0.00002 0.00001 2.06502 R25 2.05787 0.00000 0.00000 -0.00000 -0.00000 2.05787 R26 2.06370 -0.00000 -0.00000 -0.00001 -0.00002 2.06369 R27 2.06342 -0.00000 0.00000 -0.00002 -0.00002 2.06340 R28 2.06493 0.00001 -0.00000 0.00004 0.00004 2.06497 A1 1.79316 -0.00001 0.00001 -0.00005 -0.00004 1.79312 A2 1.94682 -0.00000 0.00000 -0.00008 -0.00008 1.94675 A3 1.96251 -0.00000 -0.00001 -0.00005 -0.00006 1.96245 A4 1.95063 0.00001 -0.00000 0.00014 0.00014 1.95077 A5 1.94597 0.00001 -0.00001 0.00005 0.00004 1.94601 A6 1.86661 -0.00000 0.00000 -0.00001 -0.00001 1.86661 A7 1.82290 0.00001 -0.00001 0.00004 0.00003 1.82294 A8 1.97146 -0.00001 0.00001 -0.00008 -0.00007 1.97139 A9 1.95326 -0.00000 -0.00001 -0.00001 -0.00002 1.95324 A10 1.94382 0.00000 0.00000 0.00010 0.00011 1.94393 A11 1.90967 -0.00001 0.00000 -0.00004 -0.00003 1.90964 A12 1.86354 0.00000 -0.00000 -0.00001 -0.00001 1.86353 A13 1.79572 -0.00000 0.00001 -0.00005 -0.00003 1.79568 A14 1.77843 0.00001 0.00000 0.00010 0.00010 1.77853 A15 2.00759 -0.00000 0.00001 0.00005 0.00005 2.00765 A16 1.75434 -0.00001 -0.00000 -0.00006 -0.00006 1.75428 A17 1.99839 0.00001 -0.00002 0.00002 0.00000 1.99839 A18 2.08737 -0.00000 -0.00000 -0.00007 -0.00007 2.08730 A19 1.86015 0.00000 -0.00001 -0.00000 -0.00001 1.86014 A20 2.21555 -0.00001 0.00000 -0.00003 -0.00003 2.21552 A21 2.20738 0.00001 0.00001 0.00003 0.00004 2.20742 A22 1.77832 -0.00000 0.00001 -0.00000 0.00001 1.77833 A23 1.91021 0.00000 -0.00002 0.00003 0.00001 1.91022 A24 1.93067 0.00000 -0.00001 0.00006 0.00005 1.93071 A25 1.98263 -0.00000 0.00001 -0.00005 -0.00005 1.98258 A26 1.99060 -0.00000 -0.00000 -0.00005 -0.00005 1.99056 A27 1.87017 0.00000 0.00001 0.00002 0.00003 1.87020 A28 1.85975 -0.00001 0.00003 -0.00003 -0.00000 1.85974 A29 1.79472 0.00000 -0.00002 0.00007 0.00005 1.79477 A30 1.99604 0.00000 -0.00001 -0.00003 -0.00004 1.99600 A31 1.79195 0.00001 -0.00001 0.00001 0.00000 1.79195 A32 1.99362 -0.00000 0.00001 -0.00003 -0.00002 1.99359 A33 2.00467 -0.00001 0.00000 0.00001 0.00001 2.00469 A34 1.63694 -0.00001 0.00000 -0.00008 -0.00008 1.63686 A35 1.98006 0.00001 0.00000 0.00002 0.00003 1.98008 A36 1.99550 0.00000 0.00001 -0.00001 -0.00000 1.99550 A37 1.98904 0.00001 -0.00001 0.00012 0.00011 1.98915 A38 1.98397 0.00000 -0.00001 0.00000 -0.00001 1.98396 A39 1.87495 -0.00001 0.00001 -0.00006 -0.00005 1.87491 A40 1.98628 0.00000 0.00000 0.00003 0.00003 1.98631 A41 1.92746 -0.00000 -0.00000 -0.00001 -0.00002 1.92744 A42 1.92590 0.00001 -0.00000 0.00003 0.00003 1.92593 A43 1.86831 -0.00000 0.00000 -0.00001 -0.00001 1.86830 A44 1.87934 -0.00001 0.00000 -0.00003 -0.00003 1.87931 A45 1.87198 -0.00000 -0.00000 -0.00001 -0.00001 1.87197 A46 1.91838 -0.00000 0.00001 -0.00002 -0.00001 1.91837 A47 1.93036 0.00000 -0.00000 0.00002 0.00001 1.93037 A48 1.98636 0.00000 -0.00000 0.00001 0.00001 1.98637 A49 1.87108 0.00000 -0.00000 -0.00000 -0.00001 1.87108 A50 1.87621 -0.00000 -0.00000 -0.00001 -0.00001 1.87620 A51 1.87703 -0.00000 0.00000 -0.00000 -0.00000 1.87703 A52 1.94669 -0.00000 -0.00000 -0.00001 -0.00001 1.94668 A53 1.92725 -0.00001 0.00001 -0.00005 -0.00004 1.92721 A54 1.94053 0.00002 -0.00001 0.00012 0.00011 1.94065 A55 1.86838 0.00000 0.00000 -0.00002 -0.00002 1.86836 A56 1.89109 -0.00001 0.00000 -0.00001 -0.00000 1.89108 A57 1.88734 -0.00001 -0.00000 -0.00004 -0.00004 1.88730 D1 -0.04466 -0.00000 -0.00005 -0.00011 -0.00017 -0.04483 D2 2.07042 0.00000 -0.00005 -0.00000 -0.00005 2.07037 D3 -2.10887 -0.00000 -0.00005 -0.00009 -0.00013 -2.10900 D4 2.04736 0.00000 -0.00005 -0.00002 -0.00007 2.04730 D5 -2.12074 0.00001 -0.00004 0.00009 0.00005 -2.12069 D6 -0.01684 0.00001 -0.00004 0.00001 -0.00003 -0.01688 D7 -2.13890 -0.00000 -0.00004 -0.00012 -0.00017 -2.13907 D8 -0.02382 0.00000 -0.00004 -0.00002 -0.00005 -0.02387 D9 2.08008 -0.00000 -0.00004 -0.00010 -0.00014 2.07994 D10 -1.23186 0.00000 0.00007 0.00006 0.00012 -1.23174 D11 0.64614 0.00001 0.00005 0.00009 0.00014 0.64629 D12 2.83132 0.00000 0.00004 0.00014 0.00018 2.83149 D13 2.96194 0.00000 0.00006 0.00011 0.00017 2.96211 D14 -1.44324 0.00001 0.00004 0.00015 0.00019 -1.44305 D15 0.74193 0.00001 0.00003 0.00020 0.00022 0.74215 D16 0.87379 -0.00000 0.00006 -0.00000 0.00006 0.87384 D17 2.75179 0.00000 0.00005 0.00003 0.00008 2.75187 D18 -1.34622 -0.00000 0.00003 0.00008 0.00011 -1.34611 D19 1.24813 0.00000 0.00005 0.00009 0.00013 1.24827 D20 -0.56456 0.00001 0.00004 0.00013 0.00017 -0.56438 D21 -2.85007 0.00001 0.00004 0.00010 0.00014 -2.84993 D22 -0.88518 0.00000 0.00004 0.00010 0.00014 -0.88504 D23 -2.69787 0.00000 0.00003 0.00014 0.00018 -2.69769 D24 1.29981 0.00000 0.00003 0.00012 0.00015 1.29995 D25 -2.94133 -0.00000 0.00003 0.00008 0.00011 -2.94121 D26 1.52917 0.00000 0.00003 0.00012 0.00015 1.52932 D27 -0.75634 0.00000 0.00003 0.00009 0.00012 -0.75622 D28 -1.23974 -0.00000 -0.00000 0.00004 0.00004 -1.23971 D29 1.88671 -0.00000 0.00006 0.00002 0.00008 1.88678 D30 0.59154 0.00000 0.00000 0.00012 0.00012 0.59167 D31 -2.56519 0.00000 0.00007 0.00009 0.00016 -2.56503 D32 2.85248 -0.00000 -0.00001 0.00000 -0.00001 2.85247 D33 -0.30426 -0.00000 0.00005 -0.00002 0.00003 -0.30423 D34 0.91960 -0.00001 -0.00000 -0.00012 -0.00012 0.91947 D35 2.98242 0.00000 -0.00001 -0.00002 -0.00003 2.98240 D36 -1.14229 -0.00000 0.00001 -0.00008 -0.00007 -1.14236 D37 -0.92555 -0.00000 -0.00001 -0.00009 -0.00010 -0.92565 D38 1.13727 0.00001 -0.00002 0.00002 -0.00000 1.13727 D39 -2.98744 0.00000 -0.00000 -0.00004 -0.00005 -2.98748 D40 -3.12804 -0.00000 0.00001 -0.00002 -0.00001 -3.12804 D41 -1.06521 0.00000 -0.00000 0.00009 0.00009 -1.06512 D42 1.09326 0.00000 0.00002 0.00002 0.00004 1.09331 D43 3.13097 0.00001 0.00000 0.00043 0.00043 3.13140 D44 -1.07698 0.00000 0.00001 0.00037 0.00038 -1.07660 D45 1.01805 0.00000 0.00000 0.00037 0.00037 1.01842 D46 -1.07705 0.00001 0.00001 0.00042 0.00043 -1.07662 D47 0.99818 0.00000 0.00002 0.00036 0.00037 0.99856 D48 3.09321 0.00000 0.00001 0.00036 0.00037 3.09358 D49 1.00530 0.00000 -0.00001 0.00030 0.00029 1.00559 D50 3.08053 -0.00000 -0.00000 0.00024 0.00024 3.08077 D51 -1.10763 -0.00000 -0.00001 0.00024 0.00023 -1.10740 D52 0.01395 -0.00000 -0.00001 -0.00009 -0.00009 0.01385 D53 -2.08989 -0.00000 -0.00002 -0.00004 -0.00005 -2.08994 D54 2.13658 -0.00001 -0.00001 -0.00011 -0.00012 2.13646 D55 -3.11259 -0.00000 -0.00007 -0.00006 -0.00013 -3.11272 D56 1.06676 0.00000 -0.00008 -0.00001 -0.00009 1.06667 D57 -0.98996 -0.00000 -0.00007 -0.00009 -0.00016 -0.99012 D58 1.25635 0.00000 -0.00002 0.00006 0.00004 1.25640 D59 -0.62362 -0.00001 -0.00000 -0.00001 -0.00002 -0.62364 D60 -2.80538 -0.00000 0.00000 -0.00002 -0.00002 -2.80540 D61 -2.97438 0.00000 -0.00003 0.00007 0.00004 -2.97433 D62 1.42883 -0.00000 -0.00001 -0.00001 -0.00002 1.42882 D63 -0.75293 0.00000 -0.00001 -0.00002 -0.00002 -0.75295 D64 -0.82432 -0.00000 -0.00001 0.00001 0.00000 -0.82432 D65 -2.70430 -0.00001 0.00001 -0.00006 -0.00006 -2.70435 D66 1.39713 -0.00000 0.00001 -0.00007 -0.00006 1.39707 D67 -0.96681 0.00001 -0.00002 0.00006 0.00004 -0.96677 D68 -3.02221 0.00000 -0.00002 0.00004 0.00001 -3.02220 D69 1.10457 0.00000 -0.00002 0.00001 -0.00001 1.10456 D70 0.96235 0.00000 -0.00000 0.00006 0.00005 0.96240 D71 -1.09305 -0.00000 -0.00001 0.00004 0.00003 -1.09302 D72 3.03373 0.00000 -0.00000 0.00001 0.00001 3.03373 D73 3.13684 0.00000 0.00000 0.00004 0.00004 3.13688 D74 1.08144 -0.00000 -0.00000 0.00001 0.00001 1.08146 D75 -1.07496 0.00000 0.00000 -0.00001 -0.00001 -1.07497 D76 -0.82452 0.00000 -0.00002 0.00008 0.00006 -0.82447 D77 1.27716 0.00000 -0.00002 0.00007 0.00005 1.27721 D78 -2.93935 0.00000 -0.00002 0.00007 0.00005 -2.93930 D79 1.02135 -0.00000 -0.00003 0.00007 0.00005 1.02140 D80 3.12303 -0.00000 -0.00002 0.00006 0.00004 3.12307 D81 -1.09347 -0.00000 -0.00003 0.00006 0.00003 -1.09344 D82 -3.04748 0.00000 -0.00004 0.00012 0.00008 -3.04740 D83 -0.94580 -0.00000 -0.00004 0.00011 0.00007 -0.94573 D84 1.12088 -0.00000 -0.00004 0.00011 0.00007 1.12095 D85 3.00257 -0.00000 0.00005 -0.00018 -0.00014 3.00243 D86 -1.21794 -0.00000 0.00005 -0.00019 -0.00014 -1.21808 D87 0.89725 -0.00000 0.00004 -0.00017 -0.00013 0.89712 D88 1.15062 0.00000 0.00005 -0.00009 -0.00004 1.15058 D89 -3.06989 0.00000 0.00005 -0.00009 -0.00004 -3.06993 D90 -0.95470 0.00001 0.00005 -0.00007 -0.00002 -0.95473 D91 -1.06671 -0.00000 0.00006 -0.00021 -0.00014 -1.06685 D92 0.99597 -0.00000 0.00006 -0.00021 -0.00015 0.99582 D93 3.11116 -0.00000 0.00006 -0.00019 -0.00013 3.11103 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-2.798728D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5568 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5445 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5642 -DE/DX = 0.0 ! ! R6 R(2,24) 1.0915 -DE/DX = 0.0 ! ! R7 R(2,25) 1.0914 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5328 -DE/DX = 0.0 ! ! R9 R(3,7) 1.5712 -DE/DX = 0.0 ! ! R10 R(3,20) 1.5145 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5336 -DE/DX = 0.0 ! ! R12 R(4,19) 1.2061 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5399 -DE/DX = 0.0 ! ! R14 R(5,17) 1.0917 -DE/DX = 0.0 ! ! R15 R(5,18) 1.0921 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5635 -DE/DX = 0.0 ! ! R17 R(6,16) 1.091 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5375 -DE/DX = 0.0 ! ! R19 R(7,12) 1.5343 -DE/DX = 0.0 ! ! R20 R(8,9) 1.0905 -DE/DX = 0.0 ! ! R21 R(8,10) 1.0925 -DE/DX = 0.0 ! ! R22 R(8,11) 1.0936 -DE/DX = 0.0 ! ! R23 R(12,13) 1.0939 -DE/DX = 0.0 ! ! R24 R(12,14) 1.0928 -DE/DX = 0.0 ! ! R25 R(12,15) 1.089 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0921 -DE/DX = 0.0 ! ! R27 R(20,22) 1.0919 -DE/DX = 0.0 ! ! R28 R(20,23) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7405 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.5447 -DE/DX = 0.0 ! ! A3 A(2,1,27) 112.4434 -DE/DX = 0.0 ! ! A4 A(6,1,26) 111.7629 -DE/DX = 0.0 ! ! A5 A(6,1,27) 111.4958 -DE/DX = 0.0 ! ! A6 A(26,1,27) 106.9491 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.4448 -DE/DX = 0.0 ! ! A8 A(1,2,24) 112.9565 -DE/DX = 0.0 ! ! A9 A(1,2,25) 111.9135 -DE/DX = 0.0 ! ! A10 A(3,2,24) 111.3727 -DE/DX = 0.0 ! ! A11 A(3,2,25) 109.416 -DE/DX = 0.0 ! ! A12 A(24,2,25) 106.7732 -DE/DX = 0.0 ! ! A13 A(2,3,4) 102.887 -DE/DX = 0.0 ! ! A14 A(2,3,7) 101.8965 -DE/DX = 0.0 ! ! A15 A(2,3,20) 115.0266 -DE/DX = 0.0 ! ! A16 A(4,3,7) 100.5163 -DE/DX = 0.0 ! ! A17 A(4,3,20) 114.4995 -DE/DX = 0.0 ! ! A18 A(7,3,20) 119.5975 -DE/DX = 0.0 ! ! A19 A(3,4,5) 106.5786 -DE/DX = 0.0 ! ! A20 A(3,4,19) 126.9417 -DE/DX = 0.0 ! ! A21 A(5,4,19) 126.4735 -DE/DX = 0.0 ! ! A22 A(4,5,6) 101.8901 -DE/DX = 0.0 ! ! A23 A(4,5,17) 109.4471 -DE/DX = 0.0 ! ! A24 A(4,5,18) 110.619 -DE/DX = 0.0 ! ! A25 A(6,5,17) 113.5961 -DE/DX = 0.0 ! ! A26 A(6,5,18) 114.0532 -DE/DX = 0.0 ! ! A27 A(17,5,18) 107.1531 -DE/DX = 0.0 ! ! A28 A(1,6,5) 106.5556 -DE/DX = 0.0 ! ! A29 A(1,6,7) 102.8299 -DE/DX = 0.0 ! ! A30 A(1,6,16) 114.3647 -DE/DX = 0.0 ! ! A31 A(5,6,7) 102.6709 -DE/DX = 0.0 ! ! A32 A(5,6,16) 114.2258 -DE/DX = 0.0 ! ! A33 A(7,6,16) 114.8592 -DE/DX = 0.0 ! ! A34 A(3,7,6) 93.7896 -DE/DX = 0.0 ! ! A35 A(3,7,8) 113.4488 -DE/DX = 0.0 ! ! A36 A(3,7,12) 114.3338 -DE/DX = 0.0 ! ! A37 A(6,7,8) 113.9634 -DE/DX = 0.0 ! ! A38 A(6,7,12) 113.6731 -DE/DX = 0.0 ! ! A39 A(8,7,12) 107.4268 -DE/DX = 0.0 ! ! A40 A(7,8,9) 113.8052 -DE/DX = 0.0 ! ! A41 A(7,8,10) 110.4352 -DE/DX = 0.0 ! ! A42 A(7,8,11) 110.3461 -DE/DX = 0.0 ! ! A43 A(9,8,10) 107.0463 -DE/DX = 0.0 ! ! A44 A(9,8,11) 107.6782 -DE/DX = 0.0 ! ! A45 A(10,8,11) 107.2566 -DE/DX = 0.0 ! ! A46 A(7,12,13) 109.9149 -DE/DX = 0.0 ! ! A47 A(7,12,14) 110.6014 -DE/DX = 0.0 ! ! A48 A(7,12,15) 113.81 -DE/DX = 0.0 ! ! A49 A(13,12,14) 107.2051 -DE/DX = 0.0 ! ! A50 A(13,12,15) 107.4991 -DE/DX = 0.0 ! ! A51 A(14,12,15) 107.5458 -DE/DX = 0.0 ! ! A52 A(3,20,21) 111.5372 -DE/DX = 0.0 ! ! A53 A(3,20,22) 110.4234 -DE/DX = 0.0 ! ! A54 A(3,20,23) 111.1845 -DE/DX = 0.0 ! ! A55 A(21,20,22) 107.0501 -DE/DX = 0.0 ! ! A56 A(21,20,23) 108.3512 -DE/DX = 0.0 ! ! A57 A(22,20,23) 108.1364 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -2.559 -DE/DX = 0.0 ! ! D2 D(6,1,2,24) 118.6262 -DE/DX = 0.0 ! ! D3 D(6,1,2,25) -120.8293 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 117.3053 -DE/DX = 0.0 ! ! D5 D(26,1,2,24) -121.5094 -DE/DX = 0.0 ! ! D6 D(26,1,2,25) -0.9649 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -122.55 -DE/DX = 0.0 ! ! D8 D(27,1,2,24) -1.3647 -DE/DX = 0.0 ! ! D9 D(27,1,2,25) 119.1798 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -70.5803 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 37.0214 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) 162.2225 -DE/DX = 0.0 ! ! D13 D(26,1,6,5) 169.7066 -DE/DX = 0.0 ! ! D14 D(26,1,6,7) -82.6916 -DE/DX = 0.0 ! ! D15 D(26,1,6,16) 42.5095 -DE/DX = 0.0 ! ! D16 D(27,1,6,5) 50.0644 -DE/DX = 0.0 ! ! D17 D(27,1,6,7) 157.6661 -DE/DX = 0.0 ! ! D18 D(27,1,6,16) -77.1328 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 71.5127 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) -32.3467 -DE/DX = 0.0 ! ! D21 D(1,2,3,20) -163.2968 -DE/DX = 0.0 ! ! D22 D(24,2,3,4) -50.7169 -DE/DX = 0.0 ! ! D23 D(24,2,3,7) -154.5764 -DE/DX = 0.0 ! ! D24 D(24,2,3,20) 74.4735 -DE/DX = 0.0 ! ! D25 D(25,2,3,4) -168.5256 -DE/DX = 0.0 ! ! D26 D(25,2,3,7) 87.615 -DE/DX = 0.0 ! ! D27 D(25,2,3,20) -43.3351 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -71.032 -DE/DX = 0.0 ! ! D29 D(2,3,4,19) 108.1002 -DE/DX = 0.0 ! ! D30 D(7,3,4,5) 33.893 -DE/DX = 0.0 ! ! D31 D(7,3,4,19) -146.9747 -DE/DX = 0.0 ! ! D32 D(20,3,4,5) 163.4349 -DE/DX = 0.0 ! ! D33 D(20,3,4,19) -17.4328 -DE/DX = 0.0 ! ! D34 D(2,3,7,6) 52.6891 -DE/DX = 0.0 ! ! D35 D(2,3,7,8) 170.8803 -DE/DX = 0.0 ! ! D36 D(2,3,7,12) -65.4482 -DE/DX = 0.0 ! ! D37 D(4,3,7,6) -53.0302 -DE/DX = 0.0 ! ! D38 D(4,3,7,8) 65.1609 -DE/DX = 0.0 ! ! D39 D(4,3,7,12) -171.1676 -DE/DX = 0.0 ! ! D40 D(20,3,7,6) -179.2233 -DE/DX = 0.0 ! ! D41 D(20,3,7,8) -61.0321 -DE/DX = 0.0 ! ! D42 D(20,3,7,12) 62.6394 -DE/DX = 0.0 ! ! D43 D(2,3,20,21) 179.3913 -DE/DX = 0.0 ! ! D44 D(2,3,20,22) -61.7065 -DE/DX = 0.0 ! ! D45 D(2,3,20,23) 58.3297 -DE/DX = 0.0 ! ! D46 D(4,3,20,21) -61.7105 -DE/DX = 0.0 ! ! D47 D(4,3,20,22) 57.1917 -DE/DX = 0.0 ! ! D48 D(4,3,20,23) 177.2279 -DE/DX = 0.0 ! ! D49 D(7,3,20,21) 57.5992 -DE/DX = 0.0 ! ! D50 D(7,3,20,22) 176.5015 -DE/DX = 0.0 ! ! D51 D(7,3,20,23) -63.4624 -DE/DX = 0.0 ! ! D52 D(3,4,5,6) 0.7992 -DE/DX = 0.0 ! ! D53 D(3,4,5,17) -119.7418 -DE/DX = 0.0 ! ! D54 D(3,4,5,18) 122.417 -DE/DX = 0.0 ! ! D55 D(19,4,5,6) -178.3383 -DE/DX = 0.0 ! ! D56 D(19,4,5,17) 61.1207 -DE/DX = 0.0 ! ! D57 D(19,4,5,18) -56.7205 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) 71.9838 -DE/DX = 0.0 ! ! D59 D(4,5,6,7) -35.731 -DE/DX = 0.0 ! ! D60 D(4,5,6,16) -160.7365 -DE/DX = 0.0 ! ! D61 D(17,5,6,1) -170.4192 -DE/DX = 0.0 ! ! D62 D(17,5,6,7) 81.866 -DE/DX = 0.0 ! ! D63 D(17,5,6,16) -43.1396 -DE/DX = 0.0 ! ! D64 D(18,5,6,1) -47.2301 -DE/DX = 0.0 ! ! D65 D(18,5,6,7) -154.9449 -DE/DX = 0.0 ! ! D66 D(18,5,6,16) 80.0495 -DE/DX = 0.0 ! ! D67 D(1,6,7,3) -55.3941 -DE/DX = 0.0 ! ! D68 D(1,6,7,8) -173.1599 -DE/DX = 0.0 ! ! D69 D(1,6,7,12) 63.2872 -DE/DX = 0.0 ! ! D70 D(5,6,7,3) 55.1385 -DE/DX = 0.0 ! ! D71 D(5,6,7,8) -62.6274 -DE/DX = 0.0 ! ! D72 D(5,6,7,12) 173.8197 -DE/DX = 0.0 ! ! D73 D(16,6,7,3) 179.7278 -DE/DX = 0.0 ! ! D74 D(16,6,7,8) 61.962 -DE/DX = 0.0 ! ! D75 D(16,6,7,12) -61.5909 -DE/DX = 0.0 ! ! D76 D(3,7,8,9) -47.2417 -DE/DX = 0.0 ! ! D77 D(3,7,8,10) 73.1757 -DE/DX = 0.0 ! ! D78 D(3,7,8,11) -168.4123 -DE/DX = 0.0 ! ! D79 D(6,7,8,9) 58.5192 -DE/DX = 0.0 ! ! D80 D(6,7,8,10) 178.9366 -DE/DX = 0.0 ! ! D81 D(6,7,8,11) -62.6514 -DE/DX = 0.0 ! ! D82 D(12,7,8,9) -174.6078 -DE/DX = 0.0 ! ! D83 D(12,7,8,10) -54.1903 -DE/DX = 0.0 ! ! D84 D(12,7,8,11) 64.2216 -DE/DX = 0.0 ! ! D85 D(3,7,12,13) 172.0344 -DE/DX = 0.0 ! ! D86 D(3,7,12,14) -69.7828 -DE/DX = 0.0 ! ! D87 D(3,7,12,15) 51.4084 -DE/DX = 0.0 ! ! D88 D(6,7,12,13) 65.9256 -DE/DX = 0.0 ! ! D89 D(6,7,12,14) -175.8916 -DE/DX = 0.0 ! ! D90 D(6,7,12,15) -54.7004 -DE/DX = 0.0 ! ! D91 D(8,7,12,13) -61.1178 -DE/DX = 0.0 ! ! D92 D(8,7,12,14) 57.065 -DE/DX = 0.0 ! ! D93 D(8,7,12,15) 178.2562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041814 -0.048485 -0.024565 2 6 0 -0.052071 -0.028531 1.532116 3 6 0 1.460057 -0.021479 1.932208 4 6 0 1.909958 1.391332 1.543470 5 6 0 1.934489 1.436538 0.010737 6 6 0 1.465272 0.016442 -0.356118 7 6 0 2.106503 -0.858242 0.770035 8 6 0 3.643750 -0.833988 0.780511 9 1 0 4.067423 0.163596 0.901271 10 1 0 4.029345 -1.446878 1.598580 11 1 0 4.036957 -1.251281 -0.150691 12 6 0 1.670397 -2.328742 0.731493 13 1 0 2.046558 -2.805235 -0.178540 14 1 0 2.088761 -2.876228 1.579637 15 1 0 0.590508 -2.467700 0.751498 16 1 0 1.715984 -0.289161 -1.372985 17 1 0 2.946344 1.664097 -0.330019 18 1 0 1.283232 2.230463 -0.361074 19 8 0 2.176935 2.298696 2.291881 20 6 0 1.743675 -0.397102 3.371696 21 1 0 2.814455 -0.384234 3.585870 22 1 0 1.272626 0.315882 4.051432 23 1 0 1.358484 -1.393142 3.603128 24 1 0 -0.576376 0.835967 1.943341 25 1 0 -0.533195 -0.915677 1.947688 26 1 0 -0.503299 -0.955425 -0.416466 27 1 0 -0.582812 0.795562 -0.455612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556842 0.000000 3 C 2.466842 1.564179 0.000000 4 C 2.888117 2.421920 1.532829 0.000000 5 C 2.472310 2.899559 2.458241 1.533596 0.000000 6 C 1.544491 2.422762 2.288646 2.386735 1.539942 7 C 2.429478 2.434878 1.571213 2.386926 2.423249 8 C 3.853382 3.856523 2.599056 2.922361 2.944388 9 H 4.217580 4.171943 2.809882 2.564062 2.638720 10 H 4.600482 4.321352 2.957078 3.542637 3.901764 11 H 4.254292 4.587713 3.534303 3.791795 3.416256 12 C 2.950062 2.983097 2.609487 3.815187 3.842730 13 H 3.461889 3.878231 3.542392 4.538188 4.247473 14 H 3.887022 3.562976 2.944345 4.271457 4.591862 15 H 2.618149 2.640420 2.852051 4.154552 4.195008 16 H 2.228456 3.410800 3.325876 3.371556 2.222716 17 H 3.457648 3.914463 3.188711 2.158345 1.091672 18 H 2.657554 3.235778 3.218952 2.173526 1.092106 19 O 3.974674 3.310845 2.454891 1.206112 2.450657 20 C 3.852803 2.597037 1.514482 2.562920 3.833366 21 H 4.615868 3.544207 2.168083 2.853445 4.107448 22 H 4.298171 2.867124 2.154079 2.802260 4.245133 23 H 4.114498 2.853230 2.164198 3.507081 4.609138 24 H 2.222761 1.091494 2.209615 2.578795 3.224917 25 H 2.209809 1.091425 2.184694 3.384477 3.920990 26 H 1.090456 2.204476 3.200515 3.895180 3.441918 27 H 1.091282 2.216275 3.246930 3.250411 2.639154 6 7 8 9 10 6 C 0.000000 7 C 1.563480 0.000000 8 C 2.600178 1.537474 0.000000 9 H 2.893764 2.215080 1.090530 0.000000 10 H 3.540708 2.174925 1.092499 1.755368 0.000000 11 H 2.874524 2.174596 1.093564 1.763357 1.760189 12 C 2.593234 1.534290 2.476048 3.462125 2.663486 13 H 2.886397 2.166604 2.712308 3.750179 2.989102 14 H 3.536017 2.174405 2.688371 3.689961 2.410241 15 H 2.857094 2.211096 3.462968 4.362922 3.685814 16 H 1.090995 2.251421 2.941201 3.302498 3.939815 17 H 2.215631 2.877089 2.821361 2.241516 3.817139 18 H 2.221498 3.390764 4.033128 3.690145 4.990413 19 O 3.567499 3.505315 3.774851 3.172758 4.235731 20 C 3.760999 2.667008 3.242745 3.437613 3.077378 21 H 4.185702 2.941905 2.959738 3.012825 2.560174 22 H 4.421908 3.583502 4.200400 4.213976 4.089414 23 H 4.204041 2.978602 3.674543 4.130595 3.339850 24 H 3.182367 3.383021 4.685125 4.806544 5.151981 25 H 3.189081 2.891051 4.337724 4.839990 4.606606 26 H 2.196232 2.868501 4.318045 4.886731 4.984655 27 H 2.193530 3.386693 4.695451 4.885202 5.524512 11 12 13 14 15 11 H 0.000000 12 C 2.745866 0.000000 13 H 2.525319 1.093939 0.000000 14 H 3.070823 1.092756 1.760116 0.000000 15 H 3.764523 1.088977 1.760393 1.759963 0.000000 16 H 2.794028 2.931007 2.804747 3.943330 3.244405 17 H 3.117855 4.324073 4.561522 4.999678 4.877642 18 H 4.444075 4.704248 5.096493 5.522094 4.877543 19 O 4.693419 4.909641 5.671868 5.224452 5.254338 20 C 4.289053 3.272197 4.300583 3.078412 3.533073 21 H 4.025937 3.638330 4.541112 3.280493 4.161783 22 H 5.268336 4.263127 5.313474 4.118909 4.370719 23 H 4.613621 3.036268 4.094932 2.612923 3.142651 24 H 5.479454 4.065950 4.963921 4.584280 3.700855 25 H 5.040051 2.886469 3.840105 3.294522 2.258839 26 H 4.557641 2.815806 3.159141 3.793769 2.201711 27 H 5.062095 4.030812 4.467224 4.976100 3.671876 16 17 18 19 20 16 H 0.000000 17 H 2.533136 0.000000 18 H 2.749498 1.757178 0.000000 19 O 4.510069 2.805186 2.800274 0.000000 20 C 4.745989 4.404275 4.587993 2.936161 0.000000 21 H 5.079953 4.421225 4.975907 3.046137 1.092065 22 H 5.476034 4.880177 4.809985 2.800955 1.091913 23 H 5.109627 5.228542 5.371320 4.002362 1.092716 24 H 4.185552 4.273584 3.273087 3.137161 2.990534 25 H 4.059335 4.893912 4.304415 4.218467 2.735115 26 H 2.506801 4.332367 3.653032 5.010799 4.439683 27 H 2.702343 3.636628 2.355844 4.174246 4.635005 21 22 23 24 25 21 H 0.000000 22 H 1.756174 0.000000 23 H 1.771453 1.768929 0.000000 24 H 3.960369 2.851902 3.386370 0.000000 25 H 3.764682 3.033722 2.558692 1.752181 0.000000 26 H 5.229956 4.973153 4.451401 2.963633 2.364678 27 H 5.409891 4.897570 5.003242 2.399302 2.950704 26 27 26 H 0.000000 27 H 1.753228 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570089 -1.781150 -0.864731 2 6 0 0.076167 -0.593865 -1.637043 3 6 0 0.293644 0.507738 -0.548085 4 6 0 1.443243 -0.062507 0.290249 5 6 0 0.866699 -1.247222 1.075082 6 6 0 -0.595186 -1.266917 0.591424 7 6 0 -0.919362 0.252659 0.417451 8 6 0 -0.842601 1.060998 1.723025 9 1 0 0.132142 1.018777 2.210210 10 1 0 -1.060144 2.114566 1.532701 11 1 0 -1.587139 0.700037 2.438045 12 6 0 -2.293726 0.521545 -0.209342 13 1 0 -3.084406 0.189189 0.469679 14 1 0 -2.438254 1.592050 -0.374404 15 1 0 -2.448080 0.018577 -1.162793 16 1 0 -1.276848 -1.809005 1.248497 17 1 0 0.970364 -1.059102 2.145415 18 1 0 1.421194 -2.161645 0.853584 19 8 0 2.583711 0.328989 0.318016 20 6 0 0.540534 1.901406 -1.086965 21 1 0 0.673826 2.625361 -0.280288 22 1 0 1.451378 1.921391 -1.688828 23 1 0 -0.289376 2.234785 -1.714769 24 1 0 1.015416 -0.863281 -2.123443 25 1 0 -0.582993 -0.208148 -2.416748 26 1 0 -1.572637 -2.000368 -1.233425 27 1 0 0.009935 -2.701207 -0.953961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4435897 1.1751189 1.0914467 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11428 -10.25487 -10.19375 -10.18791 -10.18337 Alpha occ. eigenvalues -- -10.17849 -10.17572 -10.17418 -10.16613 -10.16584 Alpha occ. eigenvalues -- -10.16090 -1.04740 -0.89196 -0.77557 -0.76939 Alpha occ. eigenvalues -- -0.74324 -0.68982 -0.67290 -0.64595 -0.59071 Alpha occ. eigenvalues -- -0.54549 -0.50632 -0.49167 -0.48979 -0.47274 Alpha occ. eigenvalues -- -0.45119 -0.42868 -0.41982 -0.41318 -0.40533 Alpha occ. eigenvalues -- -0.40264 -0.39223 -0.38750 -0.38038 -0.36591 Alpha occ. eigenvalues -- -0.35344 -0.34992 -0.34074 -0.32945 -0.31982 Alpha occ. eigenvalues -- -0.30422 -0.24256 Alpha virt. eigenvalues -- -0.02461 -0.00308 0.00912 0.01203 0.01682 Alpha virt. eigenvalues -- 0.03669 0.03790 0.04085 0.04292 0.04818 Alpha virt. eigenvalues -- 0.06573 0.06670 0.06953 0.07157 0.07682 Alpha virt. eigenvalues -- 0.08016 0.08849 0.09057 0.09996 0.11099 Alpha virt. eigenvalues -- 0.11339 0.12183 0.12452 0.12890 0.13016 Alpha virt. eigenvalues -- 0.13536 0.14228 0.14685 0.15508 0.16053 Alpha virt. eigenvalues -- 0.16177 0.16335 0.16681 0.17487 0.17611 Alpha virt. eigenvalues -- 0.18214 0.18693 0.19099 0.19666 0.20271 Alpha virt. eigenvalues -- 0.20409 0.20894 0.21608 0.22168 0.22724 Alpha virt. eigenvalues -- 0.23533 0.23861 0.24496 0.24741 0.24976 Alpha virt. eigenvalues -- 0.25786 0.26129 0.26566 0.27131 0.27670 Alpha virt. eigenvalues -- 0.28277 0.29253 0.29605 0.29937 0.30557 Alpha virt. eigenvalues -- 0.31078 0.31646 0.31944 0.33158 0.33459 Alpha virt. eigenvalues -- 0.34404 0.35579 0.36038 0.37818 0.37972 Alpha virt. eigenvalues -- 0.39399 0.40489 0.42276 0.44598 0.44867 Alpha virt. eigenvalues -- 0.46101 0.46932 0.47566 0.48768 0.49645 Alpha virt. eigenvalues -- 0.50335 0.51854 0.53069 0.53820 0.54662 Alpha virt. eigenvalues -- 0.55575 0.55680 0.57248 0.58201 0.58393 Alpha virt. eigenvalues -- 0.59503 0.59644 0.60315 0.60648 0.61296 Alpha virt. eigenvalues -- 0.61834 0.63367 0.63736 0.64774 0.64846 Alpha virt. eigenvalues -- 0.65514 0.66007 0.66342 0.66903 0.67349 Alpha virt. eigenvalues -- 0.68770 0.69132 0.70123 0.70487 0.71743 Alpha virt. eigenvalues -- 0.72793 0.73509 0.74408 0.74643 0.76335 Alpha virt. eigenvalues -- 0.76634 0.77675 0.77864 0.78808 0.81877 Alpha virt. eigenvalues -- 0.84146 0.85307 0.87153 0.87963 0.88997 Alpha virt. eigenvalues -- 0.91922 0.93782 0.95635 0.96943 1.00581 Alpha virt. eigenvalues -- 1.01091 1.02300 1.04424 1.04657 1.07788 Alpha virt. eigenvalues -- 1.08091 1.10146 1.11724 1.12322 1.13737 Alpha virt. eigenvalues -- 1.14217 1.15631 1.16437 1.16665 1.19162 Alpha virt. eigenvalues -- 1.20340 1.21084 1.22036 1.22167 1.23100 Alpha virt. eigenvalues -- 1.24392 1.25465 1.26496 1.27697 1.28440 Alpha virt. eigenvalues -- 1.29822 1.31409 1.32915 1.33612 1.35417 Alpha virt. eigenvalues -- 1.36124 1.36766 1.37484 1.39668 1.40173 Alpha virt. eigenvalues -- 1.42300 1.43326 1.44082 1.45558 1.45901 Alpha virt. eigenvalues -- 1.48383 1.48667 1.50054 1.51117 1.53548 Alpha virt. eigenvalues -- 1.54315 1.57506 1.59003 1.60936 1.63831 Alpha virt. eigenvalues -- 1.65657 1.68278 1.72472 1.74072 1.76509 Alpha virt. eigenvalues -- 1.77625 1.80088 1.83110 1.84153 1.85650 Alpha virt. eigenvalues -- 1.86390 1.87262 1.89070 1.89760 1.90753 Alpha virt. eigenvalues -- 1.91673 1.94461 1.96591 1.98146 2.00774 Alpha virt. eigenvalues -- 2.01688 2.04724 2.08829 2.13543 2.15994 Alpha virt. eigenvalues -- 2.17246 2.18113 2.20548 2.24638 2.25533 Alpha virt. eigenvalues -- 2.26934 2.28320 2.29581 2.30125 2.32120 Alpha virt. eigenvalues -- 2.34176 2.35321 2.36548 2.37533 2.37830 Alpha virt. eigenvalues -- 2.39072 2.40275 2.41483 2.41637 2.43047 Alpha virt. eigenvalues -- 2.43744 2.46399 2.46749 2.48672 2.50056 Alpha virt. eigenvalues -- 2.51631 2.53381 2.58784 2.62429 2.65192 Alpha virt. eigenvalues -- 2.68924 2.71562 2.72846 2.74515 2.78588 Alpha virt. eigenvalues -- 2.80244 2.81310 2.84239 2.84438 2.84910 Alpha virt. eigenvalues -- 2.87306 2.88691 2.90046 2.91817 2.93361 Alpha virt. eigenvalues -- 2.94854 2.95968 2.99734 3.01470 3.04669 Alpha virt. eigenvalues -- 3.08828 3.12362 3.13800 3.15900 3.19976 Alpha virt. eigenvalues -- 3.22836 3.24646 3.27855 3.28348 3.29177 Alpha virt. eigenvalues -- 3.30167 3.35690 3.37013 3.38248 3.38971 Alpha virt. eigenvalues -- 3.43456 3.45754 3.47959 3.49652 3.50748 Alpha virt. eigenvalues -- 3.52543 3.53343 3.55796 3.57404 3.57841 Alpha virt. eigenvalues -- 3.60458 3.60785 3.62663 3.64493 3.64835 Alpha virt. eigenvalues -- 3.65450 3.66818 3.66927 3.68375 3.69490 Alpha virt. eigenvalues -- 3.70402 3.71696 3.72149 3.73896 3.74892 Alpha virt. eigenvalues -- 3.76168 3.77156 3.77758 3.81298 3.85476 Alpha virt. eigenvalues -- 3.87024 3.89726 3.90843 3.92625 3.94738 Alpha virt. eigenvalues -- 3.96009 4.01192 4.04909 4.07429 4.11149 Alpha virt. eigenvalues -- 4.13479 4.14027 4.20240 4.22175 4.23131 Alpha virt. eigenvalues -- 4.24262 4.26013 4.29464 4.29782 4.32604 Alpha virt. eigenvalues -- 4.33203 4.34608 4.36868 4.40189 4.44623 Alpha virt. eigenvalues -- 4.48626 4.49621 4.53054 4.57741 4.62825 Alpha virt. eigenvalues -- 4.66981 4.72383 5.16095 5.34633 6.09597 Alpha virt. eigenvalues -- 6.83954 6.86087 7.11680 7.27900 7.28645 Alpha virt. eigenvalues -- 23.84187 23.88092 23.97551 24.01916 24.05218 Alpha virt. eigenvalues -- 24.05913 24.10153 24.17143 24.18518 24.29910 Alpha virt. eigenvalues -- 50.08518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.140420 -0.774582 1.031035 -0.256451 0.089774 -0.561233 2 C -0.774582 7.468763 -2.390183 0.628098 -0.043885 0.685026 3 C 1.031035 -2.390183 9.541349 -1.100378 0.354480 -0.847777 4 C -0.256451 0.628098 -1.100378 6.248857 -0.353328 0.733240 5 C 0.089774 -0.043885 0.354480 -0.353328 5.936399 -0.585805 6 C -0.561233 0.685026 -0.847777 0.733240 -0.585805 7.258161 7 C -0.118828 0.939781 -1.707582 0.331018 0.315382 -0.511417 8 C -0.068664 -0.214529 0.054849 -0.006140 -0.106231 0.122917 9 H -0.007733 -0.006208 -0.013648 -0.000030 -0.004440 -0.025165 10 H -0.001234 0.005186 -0.032725 0.008082 -0.000340 0.035419 11 H 0.002779 0.002365 0.022027 0.003528 0.003604 -0.030649 12 C 0.028203 -0.164716 0.390150 -0.260051 -0.026648 -0.111266 13 H 0.001285 0.001297 0.032653 0.001287 0.001564 -0.018487 14 H 0.000672 0.003855 -0.034715 0.009697 -0.004541 0.038877 15 H 0.006658 0.004739 -0.023701 -0.009524 -0.001050 -0.046400 16 H -0.022228 -0.010603 0.040630 0.003015 -0.043966 0.428812 17 H 0.028044 -0.028433 0.024813 -0.033836 0.376950 -0.034316 18 H 0.001859 -0.005054 0.022039 -0.073214 0.487215 -0.088417 19 O 0.017818 -0.143501 0.186683 0.208316 -0.002141 -0.059529 20 C 0.008495 -0.414269 0.078157 -0.297084 -0.045951 -0.297007 21 H -0.002324 0.022642 -0.064182 -0.012876 0.001777 -0.002239 22 H -0.007652 0.000801 -0.002001 -0.005199 -0.007729 0.007076 23 H 0.006348 -0.026889 -0.012042 0.020034 0.002082 -0.004389 24 H -0.071991 0.499883 -0.095106 -0.013328 0.002436 0.033809 25 H -0.024537 0.384168 -0.020081 0.034020 -0.011642 0.027915 26 H 0.390471 0.010735 -0.050180 -0.017322 0.035050 -0.061083 27 H 0.493195 -0.090566 0.031477 0.009374 -0.020513 -0.065380 7 8 9 10 11 12 1 C -0.118828 -0.068664 -0.007733 -0.001234 0.002779 0.028203 2 C 0.939781 -0.214529 -0.006208 0.005186 0.002365 -0.164716 3 C -1.707582 0.054849 -0.013648 -0.032725 0.022027 0.390150 4 C 0.331018 -0.006140 -0.000030 0.008082 0.003528 -0.260051 5 C 0.315382 -0.106231 -0.004440 -0.000340 0.003604 -0.026648 6 C -0.511417 0.122917 -0.025165 0.035419 -0.030649 -0.111266 7 C 7.087178 -0.189307 -0.007396 0.018150 -0.002383 -0.153620 8 C -0.189307 5.982867 0.398544 0.387903 0.394171 -0.420483 9 H -0.007396 0.398544 0.539807 -0.029047 -0.028499 0.032998 10 H 0.018150 0.387903 -0.029047 0.550507 -0.029828 -0.026194 11 H -0.002383 0.394171 -0.028499 -0.029828 0.556278 -0.019863 12 C -0.153620 -0.420483 0.032998 -0.026194 -0.019863 5.825585 13 H -0.006222 -0.019888 0.000167 0.000079 0.002351 0.379506 14 H 0.013338 -0.029955 0.000211 0.002082 0.000065 0.395193 15 H 0.021770 0.039714 -0.000536 0.000250 0.000022 0.383274 16 H -0.052156 -0.008203 -0.000232 -0.000379 0.002585 0.004572 17 H -0.027098 0.017105 -0.003422 0.000340 0.000106 0.002164 18 H 0.024203 -0.008623 0.000200 0.000001 -0.000088 0.002771 19 O 0.012440 -0.037810 -0.001483 -0.000003 -0.000131 0.013192 20 C -0.096611 0.097241 0.018285 -0.021680 -0.006789 0.220736 21 H 0.001442 0.008924 -0.000060 -0.000511 -0.000054 -0.004768 22 H 0.016871 0.003119 -0.000052 -0.000012 0.000028 -0.001034 23 H -0.028068 -0.001721 0.000133 0.000242 -0.000064 0.001880 24 H 0.011962 0.004506 0.000003 -0.000003 0.000028 -0.006818 25 H -0.010534 0.011576 0.000023 0.000043 0.000003 -0.024124 26 H 0.037796 0.000794 0.000028 -0.000007 0.000032 -0.004352 27 H 0.003282 0.004219 0.000014 0.000021 -0.000021 -0.005813 13 14 15 16 17 18 1 C 0.001285 0.000672 0.006658 -0.022228 0.028044 0.001859 2 C 0.001297 0.003855 0.004739 -0.010603 -0.028433 -0.005054 3 C 0.032653 -0.034715 -0.023701 0.040630 0.024813 0.022039 4 C 0.001287 0.009697 -0.009524 0.003015 -0.033836 -0.073214 5 C 0.001564 -0.004541 -0.001050 -0.043966 0.376950 0.487215 6 C -0.018487 0.038877 -0.046400 0.428812 -0.034316 -0.088417 7 C -0.006222 0.013338 0.021770 -0.052156 -0.027098 0.024203 8 C -0.019888 -0.029955 0.039714 -0.008203 0.017105 -0.008623 9 H 0.000167 0.000211 -0.000536 -0.000232 -0.003422 0.000200 10 H 0.000079 0.002082 0.000250 -0.000379 0.000340 0.000001 11 H 0.002351 0.000065 0.000022 0.002585 0.000106 -0.000088 12 C 0.379506 0.395193 0.383274 0.004572 0.002164 0.002771 13 H 0.558014 -0.029061 -0.029886 0.002730 0.000022 -0.000009 14 H -0.029061 0.552868 -0.031190 -0.000410 0.000009 0.000020 15 H -0.029886 -0.031190 0.555853 -0.000028 0.000019 0.000001 16 H 0.002730 -0.000410 -0.000028 0.588934 -0.005411 -0.000505 17 H 0.000022 0.000009 0.000019 -0.005411 0.566393 -0.030382 18 H -0.000009 0.000020 0.000001 -0.000505 -0.030382 0.540451 19 O -0.000023 -0.000054 0.000073 -0.000488 -0.001211 -0.004531 20 C -0.005250 -0.019189 0.011749 0.005511 0.006980 -0.001936 21 H -0.000073 0.000096 0.000067 -0.000015 0.000059 -0.000025 22 H 0.000025 -0.000012 -0.000026 0.000027 0.000011 0.000001 23 H -0.000028 -0.000365 -0.000382 -0.000005 0.000027 0.000017 24 H 0.000022 0.000007 0.000036 -0.000124 -0.000010 -0.000413 25 H 0.000156 0.000152 -0.003600 -0.000340 0.000156 0.000068 26 H 0.000354 0.000331 -0.003390 -0.006012 -0.000575 0.000298 27 H -0.000076 -0.000007 0.000059 -0.000530 0.000577 0.002654 19 20 21 22 23 24 1 C 0.017818 0.008495 -0.002324 -0.007652 0.006348 -0.071991 2 C -0.143501 -0.414269 0.022642 0.000801 -0.026889 0.499883 3 C 0.186683 0.078157 -0.064182 -0.002001 -0.012042 -0.095106 4 C 0.208316 -0.297084 -0.012876 -0.005199 0.020034 -0.013328 5 C -0.002141 -0.045951 0.001777 -0.007729 0.002082 0.002436 6 C -0.059529 -0.297007 -0.002239 0.007076 -0.004389 0.033809 7 C 0.012440 -0.096611 0.001442 0.016871 -0.028068 0.011962 8 C -0.037810 0.097241 0.008924 0.003119 -0.001721 0.004506 9 H -0.001483 0.018285 -0.000060 -0.000052 0.000133 0.000003 10 H -0.000003 -0.021680 -0.000511 -0.000012 0.000242 -0.000003 11 H -0.000131 -0.006789 -0.000054 0.000028 -0.000064 0.000028 12 C 0.013192 0.220736 -0.004768 -0.001034 0.001880 -0.006818 13 H -0.000023 -0.005250 -0.000073 0.000025 -0.000028 0.000022 14 H -0.000054 -0.019189 0.000096 -0.000012 -0.000365 0.000007 15 H 0.000073 0.011749 0.000067 -0.000026 -0.000382 0.000036 16 H -0.000488 0.005511 -0.000015 0.000027 -0.000005 -0.000124 17 H -0.001211 0.006980 0.000059 0.000011 0.000027 -0.000010 18 H -0.004531 -0.001936 -0.000025 0.000001 0.000017 -0.000413 19 O 8.170442 0.104952 -0.002529 -0.006159 -0.000408 0.001781 20 C 0.104952 5.927568 0.426060 0.375785 0.410144 -0.001292 21 H -0.002529 0.426060 0.552052 -0.025632 -0.031676 -0.000350 22 H -0.006159 0.375785 -0.025632 0.526732 -0.030015 0.001908 23 H -0.000408 0.410144 -0.031676 -0.030015 0.566625 0.000345 24 H 0.001781 -0.001292 -0.000350 0.001908 0.000345 0.568868 25 H -0.000474 -0.020207 0.000168 0.000052 0.003345 -0.040320 26 H 0.000139 0.003469 0.000021 0.000021 -0.000009 0.006042 27 H -0.000243 -0.001380 0.000025 -0.000006 -0.000022 -0.012384 25 26 27 1 C -0.024537 0.390471 0.493195 2 C 0.384168 0.010735 -0.090566 3 C -0.020081 -0.050180 0.031477 4 C 0.034020 -0.017322 0.009374 5 C -0.011642 0.035050 -0.020513 6 C 0.027915 -0.061083 -0.065380 7 C -0.010534 0.037796 0.003282 8 C 0.011576 0.000794 0.004219 9 H 0.000023 0.000028 0.000014 10 H 0.000043 -0.000007 0.000021 11 H 0.000003 0.000032 -0.000021 12 C -0.024124 -0.004352 -0.005813 13 H 0.000156 0.000354 -0.000076 14 H 0.000152 0.000331 -0.000007 15 H -0.003600 -0.003390 0.000059 16 H -0.000340 -0.006012 -0.000530 17 H 0.000156 -0.000575 0.000577 18 H 0.000068 0.000298 0.002654 19 O -0.000474 0.000139 -0.000243 20 C -0.020207 0.003469 -0.001380 21 H 0.000168 0.000021 0.000025 22 H 0.000052 0.000021 -0.000006 23 H 0.003345 -0.000009 -0.000022 24 H -0.040320 0.006042 -0.012384 25 H 0.600679 -0.018470 0.005490 26 H -0.018470 0.611454 -0.044183 27 H 0.005490 -0.044183 0.588758 Mulliken charges: 1 1 C -0.329599 2 C -0.343920 3 C 0.583960 4 C 0.200198 5 C -0.348504 6 C -0.020695 7 C 0.076610 8 C -0.416898 9 H 0.137536 10 H 0.133657 11 H 0.128399 12 C -0.450475 13 H 0.127493 14 H 0.132026 15 H 0.125430 16 H 0.074817 17 H 0.140917 18 H 0.131397 19 O -0.455120 20 C -0.466486 21 H 0.133978 22 H 0.153071 23 H 0.124862 24 H 0.110503 25 H 0.106314 26 H 0.108548 27 H 0.101979 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.119072 2 C -0.127103 3 C 0.583960 4 C 0.200198 5 C -0.076189 6 C 0.054123 7 C 0.076610 8 C -0.017305 12 C -0.065526 19 O -0.455120 20 C -0.054575 Electronic spatial extent (au): = 1486.4991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1291 Y= -0.9318 Z= -0.1838 Tot= 3.2700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.3935 YY= -67.8998 ZZ= -67.4422 XY= -2.4089 XZ= -1.2955 YZ= -0.4071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8150 YY= 3.6787 ZZ= 4.1363 XY= -2.4089 XZ= -1.2955 YZ= -0.4071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.8690 YYY= -0.1098 ZZZ= 2.5319 XYY= 4.1418 XXY= -6.7045 XXZ= -4.2768 XZZ= 3.0227 YZZ= -0.7633 YYZ= 0.9583 XYZ= 0.0931 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -909.2134 YYYY= -660.2733 ZZZZ= -567.4053 XXXY= -6.5326 XXXZ= -16.4565 YYYX= -6.0951 YYYZ= 1.4563 ZZZX= 5.5271 ZZZY= -4.3535 XXYY= -243.4838 XXZZ= -223.5344 YYZZ= -209.0925 XXYZ= -1.7565 YYXZ= 1.1882 ZZXY= 2.5524 N-N= 6.859703018583D+02 E-N=-2.454700526702D+03 KE= 4.639297990634D+02 B after Tr= -0.030705 -0.132082 -0.081257 Rot= 0.999621 0.001645 0.013120 -0.024155 Ang= 3.16 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 C,3,B6,4,A5,5,D4,0 C,7,B7,3,A6,4,D5,0 H,8,B8,7,A7,3,D6,0 H,8,B9,7,A8,3,D7,0 H,8,B10,7,A9,3,D8,0 C,7,B11,3,A10,4,D9,0 H,12,B12,7,A11,3,D10,0 H,12,B13,7,A12,3,D11,0 H,12,B14,7,A13,3,D12,0 H,6,B15,1,A14,2,D13,0 H,5,B16,6,A15,1,D14,0 H,5,B17,6,A16,1,D15,0 O,4,B18,5,A17,6,D16,0 C,3,B19,4,A18,5,D17,0 H,20,B20,3,A19,4,D18,0 H,20,B21,3,A20,4,D19,0 H,20,B22,3,A21,4,D20,0 H,2,B23,1,A22,6,D21,0 H,2,B24,1,A23,6,D22,0 H,1,B25,2,A24,3,D23,0 H,1,B26,2,A25,3,D24,0 Variables: B1=1.55684237 B2=1.56417877 B3=1.53282851 B4=1.53359585 B5=1.54449068 B6=1.57121279 B7=1.53747418 B8=1.09053004 B9=1.09249895 B10=1.09356372 B11=1.53429021 B12=1.09393941 B13=1.09275589 B14=1.08897701 B15=1.09099454 B16=1.09167175 B17=1.09210575 B18=1.20611166 B19=1.51448223 B20=1.0920653 B21=1.09191347 B22=1.09271635 B23=1.09149353 B24=1.09142543 B25=1.09045603 B26=1.09128159 A1=104.44475871 A2=102.887025 A3=106.5785579 A4=102.74048223 A5=100.51632335 A6=113.44881876 A7=113.80523583 A8=110.43515976 A9=110.34609685 A10=114.33384218 A11=109.91491442 A12=110.60140028 A13=113.81001233 A14=114.36469724 A15=113.5961256 A16=114.05324194 A17=126.47347726 A18=114.49954113 A19=111.5371761 A20=110.42343815 A21=111.18446146 A22=112.95649722 A23=111.91354822 A24=111.54473167 A25=112.44343649 D1=71.51272197 D2=-71.03202445 D3=-2.55900517 D4=33.89302818 D5=65.16092012 D6=-47.241747 D7=73.17571691 D8=-168.41234315 D9=-171.16756615 D10=172.03442697 D11=-69.78277107 D12=51.40842601 D13=162.2224624 D14=-170.41923498 D15=-47.23014824 D16=-178.33833916 D17=163.43493087 D18=-61.71050708 D19=57.19170987 D20=177.22786814 D21=118.62623097 D22=-120.82927805 D23=117.30532481 D24=-122.54996002 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C10H16O1\ESSELMAN\21-Ma y-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C10H16O camphor\\0,1\C,-0.0 418143362,-0.0484853703,-0.0245646632\C,-0.0520708144,-0.0285305346,1. 5321160236\C,1.4600574729,-0.0214786674,1.9322079382\C,1.9099579699,1. 3913324826,1.5434696757\C,1.9344889364,1.4365383033,0.0107365254\C,1.4 652718129,0.0164416495,-0.3561175014\C,2.1065032805,-0.8582415389,0.77 00352499\C,3.6437504654,-0.8339883099,0.7805107444\H,4.0674230559,0.16 35958999,0.9012710105\H,4.0293445943,-1.4468784966,1.5985796549\H,4.03 69571798,-1.2512811208,-0.1506910594\C,1.6703971596,-2.3287422782,0.73 14933801\H,2.0465582089,-2.8052347677,-0.1785402496\H,2.0887608031,-2. 8762276718,1.5796366662\H,0.5905076347,-2.4677003438,0.7514983242\H,1. 7159838441,-0.2891608825,-1.3729850721\H,2.9463438958,1.6640965537,-0. 3300185161\H,1.283232364,2.2304629979,-0.3610744891\O,2.1769347605,2.2 986960772,2.2918813467\C,1.7436749981,-0.397102088,3.3716955479\H,2.81 4455278,-0.3842337965,3.5858698405\H,1.2726264744,0.3158817811,4.05143 24999\H,1.3584842813,-1.393142239,3.6031283805\H,-0.5763760548,0.83596 6893,1.9433414262\H,-0.5331951897,-0.9156767851,1.9476883319\H,-0.5032 98513,-0.9554251496,-0.4164663624\H,-0.5828118489,0.7955616819,-0.4556 119493\\Version=ES64L-G16RevC.01\State=1-A\HF=-466.0614357\RMSD=4.307e -09\RMSF=1.641e-05\Dipole=-0.2946834,-1.0074855,-0.7438232\Quadrupole= 2.5854531,-3.5097154,0.9242622,-1.734171,-1.1156577,-3.9236454\PG=C01 [X(C10H16O1)]\\@ The archive entry for this job was punched. IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 3 hours 19 minutes 42.7 seconds. Elapsed time: 0 days 0 hours 12 minutes 35.2 seconds. File lengths (MBytes): RWF= 97 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Wed May 21 15:56:02 2025. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262143/Gau-5319.chk" --------------- C10H16O camphor --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0418143362,-0.0484853703,-0.0245646632 C,0,-0.0520708144,-0.0285305346,1.5321160236 C,0,1.4600574729,-0.0214786674,1.9322079382 C,0,1.9099579699,1.3913324826,1.5434696757 C,0,1.9344889364,1.4365383033,0.0107365254 C,0,1.4652718129,0.0164416495,-0.3561175014 C,0,2.1065032805,-0.8582415389,0.7700352499 C,0,3.6437504654,-0.8339883099,0.7805107444 H,0,4.0674230559,0.1635958999,0.9012710105 H,0,4.0293445943,-1.4468784966,1.5985796549 H,0,4.0369571798,-1.2512811208,-0.1506910594 C,0,1.6703971596,-2.3287422782,0.7314933801 H,0,2.0465582089,-2.8052347677,-0.1785402496 H,0,2.0887608031,-2.8762276718,1.5796366662 H,0,0.5905076347,-2.4677003438,0.7514983242 H,0,1.7159838441,-0.2891608825,-1.3729850721 H,0,2.9463438958,1.6640965537,-0.3300185161 H,0,1.283232364,2.2304629979,-0.3610744891 O,0,2.1769347605,2.2986960772,2.2918813467 C,0,1.7436749981,-0.397102088,3.3716955479 H,0,2.814455278,-0.3842337965,3.5858698405 H,0,1.2726264744,0.3158817811,4.0514324999 H,0,1.3584842813,-1.393142239,3.6031283805 H,0,-0.5763760548,0.835966893,1.9433414262 H,0,-0.5331951897,-0.9156767851,1.9476883319 H,0,-0.503298513,-0.9554251496,-0.4164663624 H,0,-0.5828118489,0.7955616819,-0.4556119493 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5568 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5445 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0905 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0913 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5642 calculate D2E/DX2 analytically ! ! R6 R(2,24) 1.0915 calculate D2E/DX2 analytically ! ! R7 R(2,25) 1.0914 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5328 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.5712 calculate D2E/DX2 analytically ! ! R10 R(3,20) 1.5145 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5336 calculate D2E/DX2 analytically ! ! R12 R(4,19) 1.2061 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5399 calculate D2E/DX2 analytically ! ! R14 R(5,17) 1.0917 calculate D2E/DX2 analytically ! ! R15 R(5,18) 1.0921 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.5635 calculate D2E/DX2 analytically ! ! R17 R(6,16) 1.091 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.5375 calculate D2E/DX2 analytically ! ! R19 R(7,12) 1.5343 calculate D2E/DX2 analytically ! ! R20 R(8,9) 1.0905 calculate D2E/DX2 analytically ! ! R21 R(8,10) 1.0925 calculate D2E/DX2 analytically ! ! R22 R(8,11) 1.0936 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.0939 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.0928 calculate D2E/DX2 analytically ! ! R25 R(12,15) 1.089 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.0921 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.0919 calculate D2E/DX2 analytically ! ! R28 R(20,23) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 102.7405 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 111.5447 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 112.4434 calculate D2E/DX2 analytically ! ! A4 A(6,1,26) 111.7629 calculate D2E/DX2 analytically ! ! A5 A(6,1,27) 111.4958 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 106.9491 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 104.4448 calculate D2E/DX2 analytically ! ! A8 A(1,2,24) 112.9565 calculate D2E/DX2 analytically ! ! A9 A(1,2,25) 111.9135 calculate D2E/DX2 analytically ! ! A10 A(3,2,24) 111.3727 calculate D2E/DX2 analytically ! ! A11 A(3,2,25) 109.416 calculate D2E/DX2 analytically ! ! A12 A(24,2,25) 106.7732 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 102.887 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 101.8965 calculate D2E/DX2 analytically ! ! A15 A(2,3,20) 115.0266 calculate D2E/DX2 analytically ! ! A16 A(4,3,7) 100.5163 calculate D2E/DX2 analytically ! ! A17 A(4,3,20) 114.4995 calculate D2E/DX2 analytically ! ! A18 A(7,3,20) 119.5975 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 106.5786 calculate D2E/DX2 analytically ! ! A20 A(3,4,19) 126.9417 calculate D2E/DX2 analytically ! ! A21 A(5,4,19) 126.4735 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 101.8901 calculate D2E/DX2 analytically ! ! A23 A(4,5,17) 109.4471 calculate D2E/DX2 analytically ! ! A24 A(4,5,18) 110.619 calculate D2E/DX2 analytically ! ! A25 A(6,5,17) 113.5961 calculate D2E/DX2 analytically ! ! A26 A(6,5,18) 114.0532 calculate D2E/DX2 analytically ! ! A27 A(17,5,18) 107.1531 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 106.5556 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 102.8299 calculate D2E/DX2 analytically ! ! A30 A(1,6,16) 114.3647 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 102.6709 calculate D2E/DX2 analytically ! ! A32 A(5,6,16) 114.2258 calculate D2E/DX2 analytically ! ! A33 A(7,6,16) 114.8592 calculate D2E/DX2 analytically ! ! A34 A(3,7,6) 93.7896 calculate D2E/DX2 analytically ! ! A35 A(3,7,8) 113.4488 calculate D2E/DX2 analytically ! ! A36 A(3,7,12) 114.3338 calculate D2E/DX2 analytically ! ! A37 A(6,7,8) 113.9634 calculate D2E/DX2 analytically ! ! A38 A(6,7,12) 113.6731 calculate D2E/DX2 analytically ! ! A39 A(8,7,12) 107.4268 calculate D2E/DX2 analytically ! ! A40 A(7,8,9) 113.8052 calculate D2E/DX2 analytically ! ! A41 A(7,8,10) 110.4352 calculate D2E/DX2 analytically ! ! A42 A(7,8,11) 110.3461 calculate D2E/DX2 analytically ! ! A43 A(9,8,10) 107.0463 calculate D2E/DX2 analytically ! ! A44 A(9,8,11) 107.6782 calculate D2E/DX2 analytically ! ! A45 A(10,8,11) 107.2566 calculate D2E/DX2 analytically ! ! A46 A(7,12,13) 109.9149 calculate D2E/DX2 analytically ! ! A47 A(7,12,14) 110.6014 calculate D2E/DX2 analytically ! ! A48 A(7,12,15) 113.81 calculate D2E/DX2 analytically ! ! A49 A(13,12,14) 107.2051 calculate D2E/DX2 analytically ! ! A50 A(13,12,15) 107.4991 calculate D2E/DX2 analytically ! ! A51 A(14,12,15) 107.5458 calculate D2E/DX2 analytically ! ! A52 A(3,20,21) 111.5372 calculate D2E/DX2 analytically ! ! A53 A(3,20,22) 110.4234 calculate D2E/DX2 analytically ! ! A54 A(3,20,23) 111.1845 calculate D2E/DX2 analytically ! ! A55 A(21,20,22) 107.0501 calculate D2E/DX2 analytically ! ! A56 A(21,20,23) 108.3512 calculate D2E/DX2 analytically ! ! A57 A(22,20,23) 108.1364 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -2.559 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,24) 118.6262 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,25) -120.8293 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,3) 117.3053 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,24) -121.5094 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,25) -0.9649 calculate D2E/DX2 analytically ! ! D7 D(27,1,2,3) -122.55 calculate D2E/DX2 analytically ! ! D8 D(27,1,2,24) -1.3647 calculate D2E/DX2 analytically ! ! D9 D(27,1,2,25) 119.1798 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -70.5803 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 37.0214 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,16) 162.2225 calculate D2E/DX2 analytically ! ! D13 D(26,1,6,5) 169.7066 calculate D2E/DX2 analytically ! ! D14 D(26,1,6,7) -82.6916 calculate D2E/DX2 analytically ! ! D15 D(26,1,6,16) 42.5095 calculate D2E/DX2 analytically ! ! D16 D(27,1,6,5) 50.0644 calculate D2E/DX2 analytically ! ! D17 D(27,1,6,7) 157.6661 calculate D2E/DX2 analytically ! ! D18 D(27,1,6,16) -77.1328 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 71.5127 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,7) -32.3467 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,20) -163.2968 calculate D2E/DX2 analytically ! ! D22 D(24,2,3,4) -50.7169 calculate D2E/DX2 analytically ! ! D23 D(24,2,3,7) -154.5764 calculate D2E/DX2 analytically ! ! D24 D(24,2,3,20) 74.4735 calculate D2E/DX2 analytically ! ! D25 D(25,2,3,4) -168.5256 calculate D2E/DX2 analytically ! ! D26 D(25,2,3,7) 87.615 calculate D2E/DX2 analytically ! ! D27 D(25,2,3,20) -43.3351 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -71.032 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,19) 108.1002 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,5) 33.893 calculate D2E/DX2 analytically ! ! D31 D(7,3,4,19) -146.9747 calculate D2E/DX2 analytically ! ! D32 D(20,3,4,5) 163.4349 calculate D2E/DX2 analytically ! ! D33 D(20,3,4,19) -17.4328 calculate D2E/DX2 analytically ! ! D34 D(2,3,7,6) 52.6891 calculate D2E/DX2 analytically ! ! D35 D(2,3,7,8) 170.8803 calculate D2E/DX2 analytically ! ! D36 D(2,3,7,12) -65.4482 calculate D2E/DX2 analytically ! ! D37 D(4,3,7,6) -53.0302 calculate D2E/DX2 analytically ! ! D38 D(4,3,7,8) 65.1609 calculate D2E/DX2 analytically ! ! D39 D(4,3,7,12) -171.1676 calculate D2E/DX2 analytically ! ! D40 D(20,3,7,6) -179.2233 calculate D2E/DX2 analytically ! ! D41 D(20,3,7,8) -61.0321 calculate D2E/DX2 analytically ! ! D42 D(20,3,7,12) 62.6394 calculate D2E/DX2 analytically ! ! D43 D(2,3,20,21) 179.3913 calculate D2E/DX2 analytically ! ! D44 D(2,3,20,22) -61.7065 calculate D2E/DX2 analytically ! ! D45 D(2,3,20,23) 58.3297 calculate D2E/DX2 analytically ! ! D46 D(4,3,20,21) -61.7105 calculate D2E/DX2 analytically ! ! D47 D(4,3,20,22) 57.1917 calculate D2E/DX2 analytically ! ! D48 D(4,3,20,23) 177.2279 calculate D2E/DX2 analytically ! ! D49 D(7,3,20,21) 57.5992 calculate D2E/DX2 analytically ! ! D50 D(7,3,20,22) 176.5015 calculate D2E/DX2 analytically ! ! D51 D(7,3,20,23) -63.4624 calculate D2E/DX2 analytically ! ! D52 D(3,4,5,6) 0.7992 calculate D2E/DX2 analytically ! ! D53 D(3,4,5,17) -119.7418 calculate D2E/DX2 analytically ! ! D54 D(3,4,5,18) 122.417 calculate D2E/DX2 analytically ! ! D55 D(19,4,5,6) -178.3383 calculate D2E/DX2 analytically ! ! D56 D(19,4,5,17) 61.1207 calculate D2E/DX2 analytically ! ! D57 D(19,4,5,18) -56.7205 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,1) 71.9838 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,7) -35.731 calculate D2E/DX2 analytically ! ! D60 D(4,5,6,16) -160.7365 calculate D2E/DX2 analytically ! ! D61 D(17,5,6,1) -170.4192 calculate D2E/DX2 analytically ! ! D62 D(17,5,6,7) 81.866 calculate D2E/DX2 analytically ! ! D63 D(17,5,6,16) -43.1396 calculate D2E/DX2 analytically ! ! D64 D(18,5,6,1) -47.2301 calculate D2E/DX2 analytically ! ! D65 D(18,5,6,7) -154.9449 calculate D2E/DX2 analytically ! ! D66 D(18,5,6,16) 80.0495 calculate D2E/DX2 analytically ! ! D67 D(1,6,7,3) -55.3941 calculate D2E/DX2 analytically ! ! D68 D(1,6,7,8) -173.1599 calculate D2E/DX2 analytically ! ! D69 D(1,6,7,12) 63.2872 calculate D2E/DX2 analytically ! ! D70 D(5,6,7,3) 55.1385 calculate D2E/DX2 analytically ! ! D71 D(5,6,7,8) -62.6274 calculate D2E/DX2 analytically ! ! D72 D(5,6,7,12) 173.8197 calculate D2E/DX2 analytically ! ! D73 D(16,6,7,3) 179.7278 calculate D2E/DX2 analytically ! ! D74 D(16,6,7,8) 61.962 calculate D2E/DX2 analytically ! ! D75 D(16,6,7,12) -61.5909 calculate D2E/DX2 analytically ! ! D76 D(3,7,8,9) -47.2417 calculate D2E/DX2 analytically ! ! D77 D(3,7,8,10) 73.1757 calculate D2E/DX2 analytically ! ! D78 D(3,7,8,11) -168.4123 calculate D2E/DX2 analytically ! ! D79 D(6,7,8,9) 58.5192 calculate D2E/DX2 analytically ! ! D80 D(6,7,8,10) 178.9366 calculate D2E/DX2 analytically ! ! D81 D(6,7,8,11) -62.6514 calculate D2E/DX2 analytically ! ! D82 D(12,7,8,9) -174.6078 calculate D2E/DX2 analytically ! ! D83 D(12,7,8,10) -54.1903 calculate D2E/DX2 analytically ! ! D84 D(12,7,8,11) 64.2216 calculate D2E/DX2 analytically ! ! D85 D(3,7,12,13) 172.0344 calculate D2E/DX2 analytically ! ! D86 D(3,7,12,14) -69.7828 calculate D2E/DX2 analytically ! ! D87 D(3,7,12,15) 51.4084 calculate D2E/DX2 analytically ! ! D88 D(6,7,12,13) 65.9256 calculate D2E/DX2 analytically ! ! D89 D(6,7,12,14) -175.8916 calculate D2E/DX2 analytically ! ! D90 D(6,7,12,15) -54.7004 calculate D2E/DX2 analytically ! ! D91 D(8,7,12,13) -61.1178 calculate D2E/DX2 analytically ! ! D92 D(8,7,12,14) 57.065 calculate D2E/DX2 analytically ! ! D93 D(8,7,12,15) 178.2562 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041814 -0.048485 -0.024565 2 6 0 -0.052071 -0.028531 1.532116 3 6 0 1.460057 -0.021479 1.932208 4 6 0 1.909958 1.391332 1.543470 5 6 0 1.934489 1.436538 0.010737 6 6 0 1.465272 0.016442 -0.356118 7 6 0 2.106503 -0.858242 0.770035 8 6 0 3.643750 -0.833988 0.780511 9 1 0 4.067423 0.163596 0.901271 10 1 0 4.029345 -1.446878 1.598580 11 1 0 4.036957 -1.251281 -0.150691 12 6 0 1.670397 -2.328742 0.731493 13 1 0 2.046558 -2.805235 -0.178540 14 1 0 2.088761 -2.876228 1.579637 15 1 0 0.590508 -2.467700 0.751498 16 1 0 1.715984 -0.289161 -1.372985 17 1 0 2.946344 1.664097 -0.330019 18 1 0 1.283232 2.230463 -0.361074 19 8 0 2.176935 2.298696 2.291881 20 6 0 1.743675 -0.397102 3.371696 21 1 0 2.814455 -0.384234 3.585870 22 1 0 1.272626 0.315882 4.051432 23 1 0 1.358484 -1.393142 3.603128 24 1 0 -0.576376 0.835967 1.943341 25 1 0 -0.533195 -0.915677 1.947688 26 1 0 -0.503299 -0.955425 -0.416466 27 1 0 -0.582812 0.795562 -0.455612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556842 0.000000 3 C 2.466842 1.564179 0.000000 4 C 2.888117 2.421920 1.532829 0.000000 5 C 2.472310 2.899559 2.458241 1.533596 0.000000 6 C 1.544491 2.422762 2.288646 2.386735 1.539942 7 C 2.429478 2.434878 1.571213 2.386926 2.423249 8 C 3.853382 3.856523 2.599056 2.922361 2.944388 9 H 4.217580 4.171943 2.809882 2.564062 2.638720 10 H 4.600482 4.321352 2.957078 3.542637 3.901764 11 H 4.254292 4.587713 3.534303 3.791795 3.416256 12 C 2.950062 2.983097 2.609487 3.815187 3.842730 13 H 3.461889 3.878231 3.542392 4.538188 4.247473 14 H 3.887022 3.562976 2.944345 4.271457 4.591862 15 H 2.618149 2.640420 2.852051 4.154552 4.195008 16 H 2.228456 3.410800 3.325876 3.371556 2.222716 17 H 3.457648 3.914463 3.188711 2.158345 1.091672 18 H 2.657554 3.235778 3.218952 2.173526 1.092106 19 O 3.974674 3.310845 2.454891 1.206112 2.450657 20 C 3.852803 2.597037 1.514482 2.562920 3.833366 21 H 4.615868 3.544207 2.168083 2.853445 4.107448 22 H 4.298171 2.867124 2.154079 2.802260 4.245133 23 H 4.114498 2.853230 2.164198 3.507081 4.609138 24 H 2.222761 1.091494 2.209615 2.578795 3.224917 25 H 2.209809 1.091425 2.184694 3.384477 3.920990 26 H 1.090456 2.204476 3.200515 3.895180 3.441918 27 H 1.091282 2.216275 3.246930 3.250411 2.639154 6 7 8 9 10 6 C 0.000000 7 C 1.563480 0.000000 8 C 2.600178 1.537474 0.000000 9 H 2.893764 2.215080 1.090530 0.000000 10 H 3.540708 2.174925 1.092499 1.755368 0.000000 11 H 2.874524 2.174596 1.093564 1.763357 1.760189 12 C 2.593234 1.534290 2.476048 3.462125 2.663486 13 H 2.886397 2.166604 2.712308 3.750179 2.989102 14 H 3.536017 2.174405 2.688371 3.689961 2.410241 15 H 2.857094 2.211096 3.462968 4.362922 3.685814 16 H 1.090995 2.251421 2.941201 3.302498 3.939815 17 H 2.215631 2.877089 2.821361 2.241516 3.817139 18 H 2.221498 3.390764 4.033128 3.690145 4.990413 19 O 3.567499 3.505315 3.774851 3.172758 4.235731 20 C 3.760999 2.667008 3.242745 3.437613 3.077378 21 H 4.185702 2.941905 2.959738 3.012825 2.560174 22 H 4.421908 3.583502 4.200400 4.213976 4.089414 23 H 4.204041 2.978602 3.674543 4.130595 3.339850 24 H 3.182367 3.383021 4.685125 4.806544 5.151981 25 H 3.189081 2.891051 4.337724 4.839990 4.606606 26 H 2.196232 2.868501 4.318045 4.886731 4.984655 27 H 2.193530 3.386693 4.695451 4.885202 5.524512 11 12 13 14 15 11 H 0.000000 12 C 2.745866 0.000000 13 H 2.525319 1.093939 0.000000 14 H 3.070823 1.092756 1.760116 0.000000 15 H 3.764523 1.088977 1.760393 1.759963 0.000000 16 H 2.794028 2.931007 2.804747 3.943330 3.244405 17 H 3.117855 4.324073 4.561522 4.999678 4.877642 18 H 4.444075 4.704248 5.096493 5.522094 4.877543 19 O 4.693419 4.909641 5.671868 5.224452 5.254338 20 C 4.289053 3.272197 4.300583 3.078412 3.533073 21 H 4.025937 3.638330 4.541112 3.280493 4.161783 22 H 5.268336 4.263127 5.313474 4.118909 4.370719 23 H 4.613621 3.036268 4.094932 2.612923 3.142651 24 H 5.479454 4.065950 4.963921 4.584280 3.700855 25 H 5.040051 2.886469 3.840105 3.294522 2.258839 26 H 4.557641 2.815806 3.159141 3.793769 2.201711 27 H 5.062095 4.030812 4.467224 4.976100 3.671876 16 17 18 19 20 16 H 0.000000 17 H 2.533136 0.000000 18 H 2.749498 1.757178 0.000000 19 O 4.510069 2.805186 2.800274 0.000000 20 C 4.745989 4.404275 4.587993 2.936161 0.000000 21 H 5.079953 4.421225 4.975907 3.046137 1.092065 22 H 5.476034 4.880177 4.809985 2.800955 1.091913 23 H 5.109627 5.228542 5.371320 4.002362 1.092716 24 H 4.185552 4.273584 3.273087 3.137161 2.990534 25 H 4.059335 4.893912 4.304415 4.218467 2.735115 26 H 2.506801 4.332367 3.653032 5.010799 4.439683 27 H 2.702343 3.636628 2.355844 4.174246 4.635005 21 22 23 24 25 21 H 0.000000 22 H 1.756174 0.000000 23 H 1.771453 1.768929 0.000000 24 H 3.960369 2.851902 3.386370 0.000000 25 H 3.764682 3.033722 2.558692 1.752181 0.000000 26 H 5.229956 4.973153 4.451401 2.963633 2.364678 27 H 5.409891 4.897570 5.003242 2.399302 2.950704 26 27 26 H 0.000000 27 H 1.753228 0.000000 Stoichiometry C10H16O Framework group C1[X(C10H16O)] Deg. of freedom 75 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570089 -1.781150 -0.864731 2 6 0 0.076167 -0.593865 -1.637043 3 6 0 0.293644 0.507738 -0.548085 4 6 0 1.443243 -0.062507 0.290249 5 6 0 0.866699 -1.247222 1.075082 6 6 0 -0.595186 -1.266917 0.591424 7 6 0 -0.919362 0.252659 0.417451 8 6 0 -0.842601 1.060998 1.723025 9 1 0 0.132142 1.018777 2.210210 10 1 0 -1.060144 2.114566 1.532701 11 1 0 -1.587139 0.700037 2.438045 12 6 0 -2.293726 0.521545 -0.209342 13 1 0 -3.084406 0.189189 0.469679 14 1 0 -2.438254 1.592050 -0.374404 15 1 0 -2.448080 0.018577 -1.162793 16 1 0 -1.276848 -1.809005 1.248497 17 1 0 0.970364 -1.059102 2.145415 18 1 0 1.421194 -2.161645 0.853584 19 8 0 2.583711 0.328989 0.318016 20 6 0 0.540534 1.901406 -1.086965 21 1 0 0.673826 2.625361 -0.280288 22 1 0 1.451378 1.921391 -1.688828 23 1 0 -0.289376 2.234785 -1.714769 24 1 0 1.015416 -0.863281 -2.123443 25 1 0 -0.582993 -0.208148 -2.416748 26 1 0 -1.572637 -2.000368 -1.233425 27 1 0 0.009935 -2.701207 -0.953961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4435897 1.1751189 1.0914467 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 415 symmetry adapted cartesian basis functions of A symmetry. There are 393 symmetry adapted basis functions of A symmetry. 393 basis functions, 590 primitive gaussians, 415 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 685.9703018583 Hartrees. NAtoms= 27 NActive= 27 NUniq= 27 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= 393 RedAO= T EigKep= 3.42D-06 NBF= 393 NBsUse= 393 1.00D-06 EigRej= -1.00D+00 NBFU= 393 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262143/Gau-5319.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) = -466.061435727 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 393 NBasis= 393 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 393 NOA= 42 NOB= 42 NVA= 351 NVB= 351 **** Warning!!: The largest alpha MO coefficient is 0.10628472D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 28 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=111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3033054626. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.75D-14 1.19D-09 XBig12= 8.63D+01 1.86D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.75D-14 1.19D-09 XBig12= 1.75D+01 8.47D-01. 81 vectors produced by pass 2 Test12= 1.75D-14 1.19D-09 XBig12= 2.91D-01 6.32D-02. 81 vectors produced by pass 3 Test12= 1.75D-14 1.19D-09 XBig12= 9.78D-04 4.16D-03. 81 vectors produced by pass 4 Test12= 1.75D-14 1.19D-09 XBig12= 1.67D-06 1.48D-04. 55 vectors produced by pass 5 Test12= 1.75D-14 1.19D-09 XBig12= 2.05D-09 3.86D-06. 10 vectors produced by pass 6 Test12= 1.75D-14 1.19D-09 XBig12= 2.46D-12 1.82D-07. 3 vectors produced by pass 7 Test12= 1.75D-14 1.19D-09 XBig12= 3.03D-15 9.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 473 with 84 vectors. Isotropic polarizability for W= 0.000000 113.04 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11428 -10.25487 -10.19375 -10.18791 -10.18337 Alpha occ. eigenvalues -- -10.17849 -10.17572 -10.17418 -10.16613 -10.16584 Alpha occ. eigenvalues -- -10.16090 -1.04740 -0.89196 -0.77557 -0.76939 Alpha occ. eigenvalues -- -0.74324 -0.68982 -0.67290 -0.64595 -0.59071 Alpha occ. eigenvalues -- -0.54549 -0.50632 -0.49167 -0.48979 -0.47274 Alpha occ. eigenvalues -- -0.45119 -0.42868 -0.41982 -0.41318 -0.40533 Alpha occ. eigenvalues -- -0.40264 -0.39223 -0.38750 -0.38038 -0.36591 Alpha occ. eigenvalues -- -0.35344 -0.34992 -0.34074 -0.32945 -0.31982 Alpha occ. eigenvalues -- -0.30422 -0.24256 Alpha virt. eigenvalues -- -0.02461 -0.00308 0.00912 0.01203 0.01682 Alpha virt. eigenvalues -- 0.03669 0.03790 0.04085 0.04292 0.04818 Alpha virt. eigenvalues -- 0.06573 0.06670 0.06953 0.07157 0.07682 Alpha virt. eigenvalues -- 0.08016 0.08849 0.09057 0.09996 0.11099 Alpha virt. eigenvalues -- 0.11339 0.12183 0.12452 0.12890 0.13016 Alpha virt. eigenvalues -- 0.13536 0.14228 0.14685 0.15508 0.16053 Alpha virt. eigenvalues -- 0.16177 0.16335 0.16681 0.17487 0.17611 Alpha virt. eigenvalues -- 0.18214 0.18693 0.19099 0.19666 0.20271 Alpha virt. eigenvalues -- 0.20409 0.20894 0.21608 0.22168 0.22724 Alpha virt. eigenvalues -- 0.23533 0.23861 0.24496 0.24741 0.24976 Alpha virt. eigenvalues -- 0.25786 0.26129 0.26566 0.27131 0.27670 Alpha virt. eigenvalues -- 0.28277 0.29253 0.29605 0.29937 0.30557 Alpha virt. eigenvalues -- 0.31078 0.31646 0.31944 0.33158 0.33459 Alpha virt. eigenvalues -- 0.34404 0.35579 0.36038 0.37818 0.37972 Alpha virt. eigenvalues -- 0.39399 0.40489 0.42276 0.44598 0.44867 Alpha virt. eigenvalues -- 0.46101 0.46932 0.47566 0.48768 0.49645 Alpha virt. eigenvalues -- 0.50335 0.51854 0.53069 0.53820 0.54662 Alpha virt. eigenvalues -- 0.55575 0.55680 0.57248 0.58201 0.58393 Alpha virt. eigenvalues -- 0.59503 0.59644 0.60315 0.60648 0.61296 Alpha virt. eigenvalues -- 0.61834 0.63367 0.63736 0.64774 0.64846 Alpha virt. eigenvalues -- 0.65514 0.66007 0.66342 0.66903 0.67349 Alpha virt. eigenvalues -- 0.68770 0.69132 0.70123 0.70487 0.71743 Alpha virt. eigenvalues -- 0.72793 0.73509 0.74408 0.74643 0.76335 Alpha virt. eigenvalues -- 0.76634 0.77675 0.77864 0.78808 0.81877 Alpha virt. eigenvalues -- 0.84146 0.85307 0.87153 0.87963 0.88997 Alpha virt. eigenvalues -- 0.91922 0.93782 0.95635 0.96943 1.00581 Alpha virt. eigenvalues -- 1.01091 1.02300 1.04424 1.04657 1.07788 Alpha virt. eigenvalues -- 1.08091 1.10146 1.11724 1.12322 1.13737 Alpha virt. eigenvalues -- 1.14217 1.15631 1.16437 1.16665 1.19162 Alpha virt. eigenvalues -- 1.20340 1.21084 1.22036 1.22167 1.23100 Alpha virt. eigenvalues -- 1.24392 1.25465 1.26496 1.27697 1.28440 Alpha virt. eigenvalues -- 1.29822 1.31409 1.32915 1.33612 1.35417 Alpha virt. eigenvalues -- 1.36124 1.36766 1.37484 1.39668 1.40173 Alpha virt. eigenvalues -- 1.42300 1.43326 1.44082 1.45558 1.45901 Alpha virt. eigenvalues -- 1.48383 1.48667 1.50054 1.51117 1.53548 Alpha virt. eigenvalues -- 1.54315 1.57506 1.59003 1.60936 1.63831 Alpha virt. eigenvalues -- 1.65657 1.68278 1.72472 1.74072 1.76509 Alpha virt. eigenvalues -- 1.77625 1.80088 1.83110 1.84153 1.85650 Alpha virt. eigenvalues -- 1.86390 1.87262 1.89070 1.89760 1.90753 Alpha virt. eigenvalues -- 1.91673 1.94461 1.96591 1.98146 2.00774 Alpha virt. eigenvalues -- 2.01688 2.04724 2.08829 2.13543 2.15994 Alpha virt. eigenvalues -- 2.17246 2.18113 2.20548 2.24638 2.25533 Alpha virt. eigenvalues -- 2.26934 2.28320 2.29581 2.30125 2.32120 Alpha virt. eigenvalues -- 2.34176 2.35321 2.36548 2.37533 2.37830 Alpha virt. eigenvalues -- 2.39072 2.40275 2.41483 2.41637 2.43047 Alpha virt. eigenvalues -- 2.43744 2.46399 2.46749 2.48672 2.50056 Alpha virt. eigenvalues -- 2.51631 2.53381 2.58784 2.62429 2.65192 Alpha virt. eigenvalues -- 2.68924 2.71562 2.72846 2.74515 2.78588 Alpha virt. eigenvalues -- 2.80244 2.81310 2.84239 2.84438 2.84910 Alpha virt. eigenvalues -- 2.87306 2.88691 2.90046 2.91817 2.93361 Alpha virt. eigenvalues -- 2.94854 2.95968 2.99734 3.01470 3.04669 Alpha virt. eigenvalues -- 3.08828 3.12362 3.13800 3.15900 3.19976 Alpha virt. eigenvalues -- 3.22836 3.24646 3.27855 3.28348 3.29177 Alpha virt. eigenvalues -- 3.30167 3.35690 3.37013 3.38248 3.38971 Alpha virt. eigenvalues -- 3.43456 3.45754 3.47959 3.49652 3.50748 Alpha virt. eigenvalues -- 3.52543 3.53343 3.55796 3.57404 3.57841 Alpha virt. eigenvalues -- 3.60458 3.60785 3.62663 3.64493 3.64835 Alpha virt. eigenvalues -- 3.65450 3.66818 3.66927 3.68375 3.69490 Alpha virt. eigenvalues -- 3.70402 3.71696 3.72149 3.73896 3.74892 Alpha virt. eigenvalues -- 3.76168 3.77156 3.77758 3.81298 3.85476 Alpha virt. eigenvalues -- 3.87024 3.89726 3.90843 3.92625 3.94738 Alpha virt. eigenvalues -- 3.96009 4.01192 4.04909 4.07429 4.11149 Alpha virt. eigenvalues -- 4.13479 4.14027 4.20240 4.22175 4.23131 Alpha virt. eigenvalues -- 4.24262 4.26013 4.29464 4.29782 4.32604 Alpha virt. eigenvalues -- 4.33203 4.34608 4.36868 4.40189 4.44623 Alpha virt. eigenvalues -- 4.48626 4.49621 4.53054 4.57741 4.62825 Alpha virt. eigenvalues -- 4.66981 4.72383 5.16095 5.34633 6.09597 Alpha virt. eigenvalues -- 6.83954 6.86087 7.11680 7.27900 7.28645 Alpha virt. eigenvalues -- 23.84187 23.88092 23.97551 24.01916 24.05218 Alpha virt. eigenvalues -- 24.05913 24.10153 24.17143 24.18518 24.29910 Alpha virt. eigenvalues -- 50.08518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.140420 -0.774582 1.031035 -0.256451 0.089774 -0.561233 2 C -0.774582 7.468764 -2.390183 0.628097 -0.043885 0.685026 3 C 1.031035 -2.390183 9.541350 -1.100379 0.354480 -0.847777 4 C -0.256451 0.628097 -1.100379 6.248858 -0.353328 0.733240 5 C 0.089774 -0.043885 0.354480 -0.353328 5.936400 -0.585806 6 C -0.561233 0.685026 -0.847777 0.733240 -0.585806 7.258160 7 C -0.118828 0.939781 -1.707583 0.331017 0.315382 -0.511417 8 C -0.068664 -0.214529 0.054849 -0.006140 -0.106231 0.122918 9 H -0.007733 -0.006208 -0.013648 -0.000030 -0.004440 -0.025165 10 H -0.001234 0.005186 -0.032725 0.008082 -0.000340 0.035419 11 H 0.002779 0.002365 0.022027 0.003528 0.003604 -0.030649 12 C 0.028203 -0.164716 0.390150 -0.260051 -0.026648 -0.111266 13 H 0.001285 0.001297 0.032653 0.001287 0.001564 -0.018487 14 H 0.000672 0.003855 -0.034715 0.009697 -0.004541 0.038877 15 H 0.006658 0.004739 -0.023701 -0.009524 -0.001050 -0.046400 16 H -0.022228 -0.010603 0.040630 0.003015 -0.043966 0.428812 17 H 0.028044 -0.028433 0.024813 -0.033836 0.376950 -0.034316 18 H 0.001859 -0.005054 0.022039 -0.073214 0.487215 -0.088417 19 O 0.017818 -0.143501 0.186683 0.208316 -0.002141 -0.059529 20 C 0.008495 -0.414269 0.078157 -0.297084 -0.045951 -0.297007 21 H -0.002324 0.022642 -0.064182 -0.012876 0.001777 -0.002239 22 H -0.007652 0.000801 -0.002001 -0.005199 -0.007729 0.007076 23 H 0.006348 -0.026889 -0.012042 0.020034 0.002082 -0.004389 24 H -0.071991 0.499883 -0.095106 -0.013328 0.002436 0.033809 25 H -0.024537 0.384168 -0.020081 0.034020 -0.011642 0.027915 26 H 0.390471 0.010735 -0.050180 -0.017322 0.035050 -0.061083 27 H 0.493195 -0.090566 0.031477 0.009374 -0.020513 -0.065380 7 8 9 10 11 12 1 C -0.118828 -0.068664 -0.007733 -0.001234 0.002779 0.028203 2 C 0.939781 -0.214529 -0.006208 0.005186 0.002365 -0.164716 3 C -1.707583 0.054849 -0.013648 -0.032725 0.022027 0.390150 4 C 0.331017 -0.006140 -0.000030 0.008082 0.003528 -0.260051 5 C 0.315382 -0.106231 -0.004440 -0.000340 0.003604 -0.026648 6 C -0.511417 0.122918 -0.025165 0.035419 -0.030649 -0.111266 7 C 7.087178 -0.189307 -0.007396 0.018150 -0.002383 -0.153620 8 C -0.189307 5.982866 0.398544 0.387904 0.394171 -0.420483 9 H -0.007396 0.398544 0.539807 -0.029047 -0.028499 0.032998 10 H 0.018150 0.387904 -0.029047 0.550507 -0.029828 -0.026194 11 H -0.002383 0.394171 -0.028499 -0.029828 0.556278 -0.019863 12 C -0.153620 -0.420483 0.032998 -0.026194 -0.019863 5.825585 13 H -0.006222 -0.019888 0.000167 0.000079 0.002351 0.379506 14 H 0.013338 -0.029955 0.000211 0.002082 0.000065 0.395193 15 H 0.021770 0.039714 -0.000536 0.000250 0.000022 0.383274 16 H -0.052156 -0.008203 -0.000232 -0.000379 0.002585 0.004572 17 H -0.027098 0.017105 -0.003422 0.000340 0.000106 0.002164 18 H 0.024203 -0.008623 0.000200 0.000001 -0.000088 0.002771 19 O 0.012440 -0.037810 -0.001483 -0.000003 -0.000131 0.013192 20 C -0.096611 0.097241 0.018285 -0.021680 -0.006789 0.220736 21 H 0.001442 0.008924 -0.000060 -0.000511 -0.000054 -0.004768 22 H 0.016871 0.003119 -0.000052 -0.000012 0.000028 -0.001034 23 H -0.028068 -0.001721 0.000133 0.000242 -0.000064 0.001880 24 H 0.011962 0.004506 0.000003 -0.000003 0.000028 -0.006818 25 H -0.010534 0.011576 0.000023 0.000043 0.000003 -0.024124 26 H 0.037796 0.000794 0.000028 -0.000007 0.000032 -0.004352 27 H 0.003282 0.004219 0.000014 0.000021 -0.000021 -0.005813 13 14 15 16 17 18 1 C 0.001285 0.000672 0.006658 -0.022228 0.028044 0.001859 2 C 0.001297 0.003855 0.004739 -0.010603 -0.028433 -0.005054 3 C 0.032653 -0.034715 -0.023701 0.040630 0.024813 0.022039 4 C 0.001287 0.009697 -0.009524 0.003015 -0.033836 -0.073214 5 C 0.001564 -0.004541 -0.001050 -0.043966 0.376950 0.487215 6 C -0.018487 0.038877 -0.046400 0.428812 -0.034316 -0.088417 7 C -0.006222 0.013338 0.021770 -0.052156 -0.027098 0.024203 8 C -0.019888 -0.029955 0.039714 -0.008203 0.017105 -0.008623 9 H 0.000167 0.000211 -0.000536 -0.000232 -0.003422 0.000200 10 H 0.000079 0.002082 0.000250 -0.000379 0.000340 0.000001 11 H 0.002351 0.000065 0.000022 0.002585 0.000106 -0.000088 12 C 0.379506 0.395193 0.383274 0.004572 0.002164 0.002771 13 H 0.558014 -0.029061 -0.029886 0.002730 0.000022 -0.000009 14 H -0.029061 0.552868 -0.031190 -0.000410 0.000009 0.000020 15 H -0.029886 -0.031190 0.555853 -0.000028 0.000019 0.000001 16 H 0.002730 -0.000410 -0.000028 0.588934 -0.005411 -0.000505 17 H 0.000022 0.000009 0.000019 -0.005411 0.566393 -0.030382 18 H -0.000009 0.000020 0.000001 -0.000505 -0.030382 0.540451 19 O -0.000023 -0.000054 0.000073 -0.000488 -0.001211 -0.004531 20 C -0.005250 -0.019189 0.011749 0.005511 0.006980 -0.001936 21 H -0.000073 0.000096 0.000067 -0.000015 0.000059 -0.000025 22 H 0.000025 -0.000012 -0.000026 0.000027 0.000011 0.000001 23 H -0.000028 -0.000365 -0.000382 -0.000005 0.000027 0.000017 24 H 0.000022 0.000007 0.000036 -0.000124 -0.000010 -0.000413 25 H 0.000156 0.000152 -0.003600 -0.000340 0.000156 0.000068 26 H 0.000354 0.000331 -0.003390 -0.006012 -0.000575 0.000298 27 H -0.000076 -0.000007 0.000059 -0.000530 0.000577 0.002654 19 20 21 22 23 24 1 C 0.017818 0.008495 -0.002324 -0.007652 0.006348 -0.071991 2 C -0.143501 -0.414269 0.022642 0.000801 -0.026889 0.499883 3 C 0.186683 0.078157 -0.064182 -0.002001 -0.012042 -0.095106 4 C 0.208316 -0.297084 -0.012876 -0.005199 0.020034 -0.013328 5 C -0.002141 -0.045951 0.001777 -0.007729 0.002082 0.002436 6 C -0.059529 -0.297007 -0.002239 0.007076 -0.004389 0.033809 7 C 0.012440 -0.096611 0.001442 0.016871 -0.028068 0.011962 8 C -0.037810 0.097241 0.008924 0.003119 -0.001721 0.004506 9 H -0.001483 0.018285 -0.000060 -0.000052 0.000133 0.000003 10 H -0.000003 -0.021680 -0.000511 -0.000012 0.000242 -0.000003 11 H -0.000131 -0.006789 -0.000054 0.000028 -0.000064 0.000028 12 C 0.013192 0.220736 -0.004768 -0.001034 0.001880 -0.006818 13 H -0.000023 -0.005250 -0.000073 0.000025 -0.000028 0.000022 14 H -0.000054 -0.019189 0.000096 -0.000012 -0.000365 0.000007 15 H 0.000073 0.011749 0.000067 -0.000026 -0.000382 0.000036 16 H -0.000488 0.005511 -0.000015 0.000027 -0.000005 -0.000124 17 H -0.001211 0.006980 0.000059 0.000011 0.000027 -0.000010 18 H -0.004531 -0.001936 -0.000025 0.000001 0.000017 -0.000413 19 O 8.170442 0.104952 -0.002529 -0.006159 -0.000408 0.001781 20 C 0.104952 5.927568 0.426060 0.375785 0.410144 -0.001292 21 H -0.002529 0.426060 0.552052 -0.025632 -0.031676 -0.000350 22 H -0.006159 0.375785 -0.025632 0.526732 -0.030015 0.001908 23 H -0.000408 0.410144 -0.031676 -0.030015 0.566625 0.000345 24 H 0.001781 -0.001292 -0.000350 0.001908 0.000345 0.568868 25 H -0.000474 -0.020207 0.000168 0.000052 0.003345 -0.040320 26 H 0.000139 0.003469 0.000021 0.000021 -0.000009 0.006042 27 H -0.000243 -0.001380 0.000025 -0.000006 -0.000022 -0.012384 25 26 27 1 C -0.024537 0.390471 0.493195 2 C 0.384168 0.010735 -0.090566 3 C -0.020081 -0.050180 0.031477 4 C 0.034020 -0.017322 0.009374 5 C -0.011642 0.035050 -0.020513 6 C 0.027915 -0.061083 -0.065380 7 C -0.010534 0.037796 0.003282 8 C 0.011576 0.000794 0.004219 9 H 0.000023 0.000028 0.000014 10 H 0.000043 -0.000007 0.000021 11 H 0.000003 0.000032 -0.000021 12 C -0.024124 -0.004352 -0.005813 13 H 0.000156 0.000354 -0.000076 14 H 0.000152 0.000331 -0.000007 15 H -0.003600 -0.003390 0.000059 16 H -0.000340 -0.006012 -0.000530 17 H 0.000156 -0.000575 0.000577 18 H 0.000068 0.000298 0.002654 19 O -0.000474 0.000139 -0.000243 20 C -0.020207 0.003469 -0.001380 21 H 0.000168 0.000021 0.000025 22 H 0.000052 0.000021 -0.000006 23 H 0.003345 -0.000009 -0.000022 24 H -0.040320 0.006042 -0.012384 25 H 0.600679 -0.018470 0.005490 26 H -0.018470 0.611454 -0.044183 27 H 0.005490 -0.044183 0.588758 Mulliken charges: 1 1 C -0.329599 2 C -0.343920 3 C 0.583960 4 C 0.200198 5 C -0.348504 6 C -0.020695 7 C 0.076610 8 C -0.416898 9 H 0.137536 10 H 0.133657 11 H 0.128399 12 C -0.450475 13 H 0.127493 14 H 0.132026 15 H 0.125430 16 H 0.074817 17 H 0.140917 18 H 0.131397 19 O -0.455120 20 C -0.466486 21 H 0.133978 22 H 0.153071 23 H 0.124862 24 H 0.110503 25 H 0.106314 26 H 0.108548 27 H 0.101979 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.119072 2 C -0.127103 3 C 0.583960 4 C 0.200198 5 C -0.076189 6 C 0.054123 7 C 0.076610 8 C -0.017305 12 C -0.065526 19 O -0.455120 20 C -0.054575 APT charges: 1 1 C 0.064237 2 C 0.055938 3 C -0.094793 4 C 0.768383 5 C -0.077376 6 C 0.071065 7 C 0.093645 8 C 0.027997 9 H -0.007496 10 H -0.016777 11 H -0.021600 12 C 0.033258 13 H -0.022868 14 H -0.017070 15 H -0.007055 16 H -0.047325 17 H 0.003424 18 H -0.004706 19 O -0.703637 20 C 0.045876 21 H -0.010927 22 H -0.000060 23 H -0.015498 24 H -0.022143 25 H -0.024490 26 H -0.032979 27 H -0.037023 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005765 2 C 0.009305 3 C -0.094793 4 C 0.768383 5 C -0.078658 6 C 0.023740 7 C 0.093645 8 C -0.017876 12 C -0.013735 19 O -0.703637 20 C 0.019391 Electronic spatial extent (au): = 1486.4991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1291 Y= -0.9318 Z= -0.1838 Tot= 3.2700 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.3935 YY= -67.8998 ZZ= -67.4422 XY= -2.4089 XZ= -1.2955 YZ= -0.4071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8150 YY= 3.6787 ZZ= 4.1363 XY= -2.4089 XZ= -1.2955 YZ= -0.4071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.8690 YYY= -0.1098 ZZZ= 2.5319 XYY= 4.1418 XXY= -6.7045 XXZ= -4.2768 XZZ= 3.0227 YZZ= -0.7633 YYZ= 0.9583 XYZ= 0.0931 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -909.2134 YYYY= -660.2733 ZZZZ= -567.4054 XXXY= -6.5326 XXXZ= -16.4565 YYYX= -6.0951 YYYZ= 1.4563 ZZZX= 5.5271 ZZZY= -4.3535 XXYY= -243.4838 XXZZ= -223.5344 YYZZ= -209.0925 XXYZ= -1.7565 YYXZ= 1.1882 ZZXY= 2.5524 N-N= 6.859703018583D+02 E-N=-2.454700524289D+03 KE= 4.639297986278D+02 Exact polarizability: 117.379 0.932 112.727 0.432 -1.388 109.019 Approx polarizability: 172.624 4.566 160.479 1.342 -2.016 158.737 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -9.9883 -0.0003 -0.0002 0.0002 2.0517 5.9866 Low frequencies --- 109.4944 168.3465 182.1582 Diagonal vibrational polarizability: 4.8377342 6.3722047 7.7189919 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 -- 109.4918 168.3450 182.1580 Red. masses -- 4.6553 1.1583 1.0857 Frc consts -- 0.0329 0.0193 0.0212 IR Inten -- 4.0481 0.0966 0.0842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.02 -0.03 0.04 -0.01 -0.02 0.02 -0.00 -0.01 2 6 -0.03 -0.08 -0.03 -0.03 0.02 -0.03 -0.02 0.02 -0.01 3 6 0.01 -0.05 -0.06 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 4 6 -0.01 0.03 0.02 -0.02 -0.01 0.00 -0.00 -0.01 0.00 5 6 0.03 -0.09 -0.12 -0.02 0.00 0.01 -0.01 -0.00 0.01 6 6 -0.01 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 7 6 0.04 -0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.01 8 6 0.15 -0.04 0.01 0.05 0.00 -0.01 0.00 0.03 -0.03 9 1 0.14 -0.19 0.02 0.17 0.26 -0.22 0.01 0.06 -0.04 10 1 0.31 -0.00 0.02 -0.26 -0.05 0.04 -0.00 0.03 -0.07 11 1 0.09 0.06 -0.01 0.30 -0.20 0.14 0.01 0.06 -0.01 12 6 0.03 0.08 0.06 -0.01 0.01 0.03 -0.01 -0.04 0.00 13 1 0.04 0.00 0.04 0.00 0.39 0.23 0.01 0.00 0.04 14 1 0.04 0.10 0.20 0.15 -0.03 -0.34 -0.02 -0.05 -0.06 15 1 0.01 0.20 0.00 -0.19 -0.31 0.23 -0.03 -0.10 0.04 16 1 0.02 -0.00 0.01 -0.02 -0.01 -0.04 -0.00 -0.01 -0.01 17 1 0.12 -0.25 -0.10 -0.05 0.03 0.01 -0.02 0.02 0.01 18 1 0.01 -0.06 -0.30 -0.01 0.00 0.05 -0.00 -0.01 0.03 19 8 -0.09 0.25 0.29 -0.02 0.01 0.04 -0.00 -0.00 0.02 20 6 -0.00 -0.08 -0.14 0.02 -0.00 0.01 0.02 0.00 0.02 21 1 0.09 -0.05 -0.18 -0.08 -0.00 0.02 0.57 -0.11 0.03 22 1 -0.06 -0.12 -0.23 0.08 0.02 0.11 -0.28 -0.11 -0.43 23 1 -0.06 -0.09 -0.07 0.08 -0.02 -0.08 -0.23 0.23 0.47 24 1 -0.02 -0.16 0.01 -0.05 0.05 -0.09 -0.04 0.04 -0.05 25 1 0.03 -0.06 -0.07 -0.09 0.02 0.02 -0.06 0.03 0.02 26 1 -0.17 0.11 0.01 0.06 -0.09 -0.03 0.03 -0.04 -0.01 27 1 -0.24 -0.09 -0.07 0.10 0.02 -0.00 0.06 0.02 -0.00 4 5 6 A A A Frequencies -- 213.0970 223.5841 238.0847 Red. masses -- 2.0350 1.1548 2.6042 Frc consts -- 0.0544 0.0340 0.0870 IR Inten -- 0.2518 0.2955 0.7330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 -0.02 0.01 -0.03 0.00 0.03 2 6 0.05 -0.05 0.04 -0.05 0.01 0.00 -0.11 0.03 -0.00 3 6 0.01 0.00 0.02 -0.00 -0.01 0.01 0.00 0.01 -0.01 4 6 0.01 0.03 -0.00 0.01 -0.00 -0.01 0.00 0.02 -0.03 5 6 0.01 0.02 0.00 0.03 -0.02 -0.02 0.04 0.02 -0.01 6 6 -0.01 0.00 0.01 0.02 -0.02 0.02 0.02 0.01 0.02 7 6 0.00 0.00 0.01 0.00 -0.02 0.01 -0.01 0.01 0.02 8 6 -0.06 -0.13 0.10 -0.03 0.02 -0.01 -0.14 -0.09 0.08 9 1 -0.04 -0.04 0.06 -0.16 -0.29 0.23 -0.16 -0.04 0.13 10 1 -0.24 -0.14 0.26 0.37 0.08 -0.12 -0.26 -0.09 0.19 11 1 0.02 -0.35 0.08 -0.33 0.30 -0.18 -0.14 -0.26 0.01 12 6 0.08 0.15 -0.09 0.03 0.02 -0.03 -0.02 -0.03 -0.00 13 1 -0.03 0.39 -0.10 -0.01 0.36 0.09 -0.01 -0.07 -0.02 14 1 0.30 0.16 -0.23 0.21 -0.00 -0.34 -0.05 -0.03 0.01 15 1 0.05 0.07 -0.04 -0.09 -0.23 0.12 0.00 -0.02 -0.01 16 1 0.01 0.01 0.03 0.04 -0.04 0.02 0.05 0.02 0.05 17 1 0.01 0.02 0.00 0.07 -0.06 -0.02 0.06 0.03 -0.01 18 1 0.01 0.02 0.00 0.02 -0.02 -0.07 0.03 0.02 -0.02 19 8 0.02 0.01 -0.05 -0.00 0.03 -0.01 -0.02 0.09 -0.04 20 6 -0.09 -0.01 -0.06 -0.01 0.00 0.04 0.26 -0.05 -0.06 21 1 0.10 0.00 -0.10 -0.05 -0.01 0.06 0.37 -0.04 -0.09 22 1 -0.24 -0.03 -0.28 0.03 0.03 0.09 0.31 -0.29 0.01 23 1 -0.24 -0.02 0.13 0.02 0.00 0.01 0.38 0.09 -0.14 24 1 0.08 -0.07 0.12 -0.07 0.03 -0.06 -0.17 0.04 -0.11 25 1 0.11 -0.06 -0.02 -0.09 0.02 0.05 -0.20 0.05 0.08 26 1 -0.02 0.04 0.02 0.01 -0.06 0.02 -0.04 -0.04 0.08 27 1 -0.06 -0.05 0.03 0.04 0.01 0.00 0.01 0.03 0.00 7 8 9 A A A Frequencies -- 260.4733 287.1730 298.6308 Red. masses -- 2.2315 1.9644 2.8561 Frc consts -- 0.0892 0.0955 0.1501 IR Inten -- 0.6200 0.3963 1.8005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.00 0.06 -0.10 0.08 -0.02 0.02 -0.03 -0.02 2 6 -0.03 -0.06 0.02 0.11 0.00 0.05 0.18 -0.10 0.02 3 6 0.01 -0.03 0.00 0.02 0.05 0.04 -0.05 -0.02 0.00 4 6 0.03 -0.01 -0.04 0.03 0.02 0.02 -0.08 0.04 -0.00 5 6 0.06 -0.04 -0.06 0.03 -0.04 -0.08 -0.04 0.03 0.02 6 6 0.02 -0.00 0.05 0.00 0.02 -0.01 -0.04 -0.02 -0.02 7 6 0.02 -0.01 -0.01 -0.01 0.02 0.02 -0.05 -0.02 -0.02 8 6 -0.02 0.06 -0.06 -0.08 0.04 0.01 0.07 -0.03 -0.01 9 1 0.07 0.32 -0.20 -0.08 0.10 0.03 0.07 -0.16 -0.03 10 1 -0.31 -0.00 -0.07 -0.13 0.03 -0.02 0.22 -0.00 -0.01 11 1 0.18 -0.09 0.06 -0.08 0.02 -0.00 0.04 0.07 0.00 12 6 0.06 -0.03 -0.12 -0.05 -0.11 0.06 -0.08 0.05 0.07 13 1 -0.00 -0.05 -0.20 0.01 0.09 0.24 -0.06 0.14 0.14 14 1 0.06 -0.03 -0.12 -0.06 -0.16 -0.23 -0.01 0.06 0.04 15 1 0.15 -0.01 -0.14 -0.16 -0.38 0.22 -0.17 0.03 0.10 16 1 0.05 0.03 0.12 0.02 0.02 0.01 -0.04 -0.04 -0.04 17 1 0.15 -0.08 -0.06 0.08 -0.16 -0.06 -0.08 0.02 0.02 18 1 0.02 -0.05 -0.14 0.00 -0.02 -0.21 -0.01 0.04 0.03 19 8 -0.00 0.07 -0.03 0.06 -0.04 0.01 -0.10 0.10 -0.15 20 6 0.01 0.03 0.18 0.01 0.01 -0.08 0.11 -0.01 0.10 21 1 -0.04 -0.10 0.31 0.03 0.09 -0.15 0.24 -0.12 0.17 22 1 0.04 0.15 0.23 -0.02 -0.06 -0.11 0.12 -0.10 0.11 23 1 0.03 0.13 0.21 -0.01 -0.06 -0.08 0.16 0.19 0.14 24 1 -0.04 -0.16 0.07 0.18 -0.09 0.23 0.32 -0.13 0.29 25 1 0.02 -0.06 -0.03 0.29 0.03 -0.09 0.38 -0.19 -0.19 26 1 -0.19 0.13 0.13 -0.14 0.28 -0.03 0.03 0.07 -0.09 27 1 -0.26 -0.08 0.00 -0.28 -0.03 -0.08 -0.06 -0.10 0.03 10 11 12 A A A Frequencies -- 382.3164 392.3026 414.7493 Red. masses -- 2.4696 2.4639 2.1554 Frc consts -- 0.2127 0.2234 0.2184 IR Inten -- 0.7000 0.2369 1.2336 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 -0.04 -0.05 0.06 0.02 -0.10 0.07 -0.12 2 6 0.02 0.09 0.08 -0.02 0.06 0.04 -0.02 0.05 -0.04 3 6 -0.06 0.00 0.13 -0.03 0.04 0.04 0.02 -0.06 0.03 4 6 -0.05 -0.02 0.04 -0.06 0.03 0.03 0.03 -0.01 0.04 5 6 0.03 -0.13 -0.05 -0.06 0.02 0.05 -0.00 0.05 0.14 6 6 0.00 -0.08 0.01 -0.04 0.03 0.02 0.04 -0.08 -0.04 7 6 -0.04 -0.03 0.09 -0.00 0.01 0.02 0.03 -0.08 0.03 8 6 -0.01 0.14 0.01 0.18 -0.08 0.06 -0.02 0.01 -0.02 9 1 0.06 0.32 -0.11 0.22 -0.29 -0.05 -0.05 0.10 0.04 10 1 -0.14 0.08 -0.16 0.36 -0.02 0.17 -0.03 -0.01 -0.16 11 1 0.11 0.19 0.16 0.20 -0.00 0.12 -0.06 0.09 -0.03 12 6 0.04 0.05 -0.04 0.06 -0.16 -0.15 0.06 -0.01 0.03 13 1 -0.09 0.03 -0.20 -0.02 -0.13 -0.24 0.04 0.05 0.03 14 1 0.12 0.07 0.03 -0.02 -0.20 -0.37 0.14 0.01 0.05 15 1 0.16 0.15 -0.11 0.27 -0.33 -0.09 0.02 0.03 0.02 16 1 0.03 -0.17 -0.04 -0.07 0.06 0.01 0.04 -0.13 -0.09 17 1 0.11 -0.28 -0.03 -0.07 -0.02 0.05 -0.28 0.29 0.13 18 1 0.02 -0.09 -0.23 -0.05 0.03 0.03 0.12 0.04 0.48 19 8 -0.07 0.03 -0.07 -0.05 0.01 -0.04 0.01 0.06 -0.04 20 6 0.00 -0.09 -0.04 0.01 0.02 -0.04 -0.02 -0.09 0.01 21 1 0.06 0.06 -0.19 0.04 0.08 -0.10 -0.03 -0.04 -0.03 22 1 -0.00 -0.28 -0.06 0.01 -0.07 -0.04 -0.03 -0.09 -0.00 23 1 0.03 -0.16 -0.12 0.03 -0.00 -0.07 -0.03 -0.15 -0.01 24 1 0.04 0.21 0.06 -0.01 0.05 0.07 -0.02 0.01 -0.03 25 1 0.01 0.12 0.10 0.02 0.08 0.02 0.04 0.16 -0.04 26 1 0.13 -0.07 -0.11 -0.05 0.08 0.01 -0.19 0.29 -0.00 27 1 0.18 0.06 -0.06 -0.06 0.06 -0.01 -0.28 -0.03 -0.30 13 14 15 A A A Frequencies -- 473.1994 522.5239 557.2445 Red. masses -- 3.2915 2.9671 4.1626 Frc consts -- 0.4342 0.4773 0.7616 IR Inten -- 0.6043 4.2112 2.4407 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 0.02 0.06 0.02 -0.06 -0.17 -0.12 2 6 0.05 -0.04 -0.08 0.02 0.04 0.02 -0.05 -0.10 0.04 3 6 0.03 -0.02 -0.08 0.12 -0.08 0.05 0.03 -0.02 0.08 4 6 -0.06 -0.10 -0.12 0.10 -0.06 0.07 0.14 0.11 0.00 5 6 -0.09 -0.06 -0.02 -0.06 -0.12 0.06 -0.09 0.11 -0.13 6 6 -0.05 0.05 -0.02 -0.09 0.13 -0.00 -0.13 -0.02 -0.15 7 6 0.13 0.08 0.08 0.03 0.08 -0.09 -0.07 0.03 0.08 8 6 -0.06 0.11 0.16 -0.01 -0.04 -0.05 0.03 0.10 0.16 9 1 -0.16 0.20 0.36 -0.02 -0.12 -0.03 0.07 0.09 0.08 10 1 -0.16 0.08 0.13 -0.02 -0.02 0.11 0.09 0.10 0.08 11 1 -0.18 0.01 -0.01 -0.02 -0.17 -0.13 0.06 0.22 0.25 12 6 0.20 -0.07 0.07 -0.05 -0.00 0.00 -0.05 -0.02 -0.03 13 1 0.21 -0.13 0.06 0.11 -0.08 0.14 -0.09 -0.09 -0.12 14 1 0.05 -0.11 -0.04 -0.21 -0.02 0.01 -0.16 -0.05 -0.13 15 1 0.31 -0.19 0.12 -0.16 -0.05 0.05 0.13 -0.11 -0.01 16 1 -0.14 0.10 -0.07 -0.21 0.23 -0.04 -0.01 -0.07 -0.07 17 1 -0.10 0.15 -0.05 -0.00 -0.32 0.09 -0.33 0.16 -0.12 18 1 -0.15 -0.13 0.15 -0.27 -0.22 -0.09 -0.03 0.10 0.07 19 8 -0.12 0.04 -0.01 0.04 0.14 -0.10 0.19 0.06 0.00 20 6 -0.02 0.02 -0.01 -0.04 -0.12 0.04 0.00 -0.07 0.05 21 1 -0.09 -0.04 0.06 -0.14 -0.07 0.02 0.01 -0.08 0.06 22 1 -0.02 0.14 0.00 -0.09 0.05 -0.03 0.02 -0.08 0.07 23 1 -0.05 0.00 0.02 -0.16 -0.30 0.10 0.02 -0.04 0.05 24 1 0.10 -0.06 0.02 -0.07 0.04 -0.16 -0.07 -0.07 -0.02 25 1 0.11 -0.11 -0.17 -0.09 0.17 0.17 -0.04 0.01 0.10 26 1 0.09 -0.11 -0.11 0.07 -0.04 -0.07 0.04 -0.38 -0.28 27 1 0.11 0.03 0.11 0.09 0.09 0.14 0.13 -0.07 0.07 16 17 18 A A A Frequencies -- 571.3671 616.1271 644.4457 Red. masses -- 3.6672 2.6974 3.7567 Frc consts -- 0.7054 0.6033 0.9192 IR Inten -- 0.8842 0.9642 2.3710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.14 0.01 0.01 0.01 -0.06 -0.01 -0.07 -0.04 2 6 -0.05 -0.03 0.12 -0.03 -0.05 -0.13 -0.03 -0.08 -0.12 3 6 0.05 0.10 0.06 -0.04 -0.06 -0.05 0.03 0.03 -0.07 4 6 -0.05 0.13 0.13 -0.09 0.15 0.19 0.05 -0.03 0.12 5 6 -0.10 -0.03 0.00 0.04 0.08 0.04 0.04 -0.19 0.19 6 6 -0.07 -0.08 -0.05 0.05 0.07 -0.03 0.05 -0.09 -0.00 7 6 0.12 -0.05 -0.06 0.04 0.06 -0.02 -0.04 0.05 0.02 8 6 -0.02 -0.05 -0.13 -0.01 0.04 0.04 -0.00 0.09 0.13 9 1 -0.07 0.10 -0.02 -0.04 0.03 0.12 0.03 0.03 0.08 10 1 -0.12 -0.10 -0.26 -0.05 0.05 0.12 0.03 0.11 0.18 11 1 -0.07 -0.05 -0.19 -0.04 -0.06 -0.04 0.03 0.09 0.17 12 6 0.18 -0.02 0.09 0.06 -0.01 0.02 -0.12 0.02 -0.06 13 1 0.28 -0.05 0.19 0.08 -0.04 0.02 -0.18 0.03 -0.12 14 1 0.17 -0.01 0.19 -0.02 -0.02 -0.02 -0.13 0.02 -0.12 15 1 0.04 0.03 0.09 0.09 -0.05 0.03 -0.03 -0.00 -0.06 16 1 -0.14 0.07 0.00 0.04 0.06 -0.05 -0.02 -0.12 -0.09 17 1 -0.23 -0.26 0.05 0.12 -0.49 0.13 -0.06 -0.37 0.23 18 1 0.02 0.08 -0.15 0.16 0.29 -0.53 0.03 -0.17 0.07 19 8 -0.00 0.01 -0.07 -0.01 -0.08 -0.03 0.03 0.05 -0.05 20 6 0.04 0.17 -0.05 -0.02 -0.12 0.05 0.04 0.21 -0.09 21 1 0.05 0.23 -0.10 -0.02 -0.21 0.13 -0.02 0.17 -0.04 22 1 0.02 0.13 -0.07 -0.01 -0.09 0.08 0.02 0.34 -0.11 23 1 0.02 0.13 -0.05 -0.00 -0.03 0.07 -0.01 0.20 -0.04 24 1 -0.12 -0.03 -0.02 -0.02 -0.03 -0.13 -0.03 -0.13 -0.11 25 1 -0.13 0.03 0.23 -0.04 -0.02 -0.10 -0.04 -0.15 -0.14 26 1 -0.03 -0.18 -0.07 -0.02 0.00 0.03 -0.07 0.01 0.08 27 1 0.00 -0.10 0.02 -0.02 -0.01 -0.04 -0.10 -0.12 -0.13 19 20 21 A A A Frequencies -- 707.4741 748.5471 832.3301 Red. masses -- 2.9927 2.1355 1.5457 Frc consts -- 0.8825 0.7050 0.6309 IR Inten -- 0.4293 7.7179 0.3408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.04 0.02 0.02 0.03 0.09 0.02 0.07 2 6 -0.02 -0.02 0.13 0.09 -0.01 0.01 0.03 -0.04 0.02 3 6 0.03 0.03 0.10 0.21 -0.05 -0.03 -0.10 0.02 -0.02 4 6 -0.08 -0.06 0.01 -0.07 0.02 -0.02 0.03 0.03 -0.01 5 6 0.10 -0.01 -0.04 -0.04 0.08 -0.05 -0.08 -0.04 -0.03 6 6 0.13 -0.03 -0.10 -0.03 -0.05 0.03 0.05 -0.00 -0.05 7 6 0.08 0.18 -0.12 -0.03 -0.07 0.04 0.01 0.01 -0.02 8 6 0.02 0.05 0.02 -0.00 0.02 0.06 0.00 0.02 0.01 9 1 -0.02 -0.07 0.10 0.02 0.05 0.02 -0.01 0.01 0.04 10 1 0.02 0.10 0.29 0.01 0.00 -0.03 -0.00 0.02 0.04 11 1 -0.02 -0.15 -0.13 0.02 0.11 0.13 -0.01 -0.01 -0.01 12 6 -0.06 0.04 -0.06 -0.05 -0.01 -0.02 0.02 -0.01 0.00 13 1 0.16 -0.11 0.13 -0.09 0.03 -0.05 0.02 -0.00 0.00 14 1 -0.36 -0.00 -0.09 0.01 0.00 0.00 0.02 -0.01 -0.01 15 1 -0.15 -0.08 0.02 -0.07 0.03 -0.03 0.01 0.00 -0.00 16 1 0.14 0.09 0.00 0.03 -0.15 0.01 0.00 -0.04 -0.13 17 1 -0.11 0.28 -0.07 0.05 0.00 -0.05 -0.21 -0.05 -0.01 18 1 0.27 0.02 0.27 0.04 0.15 -0.17 -0.15 -0.10 0.04 19 8 -0.11 -0.04 0.00 -0.07 -0.02 -0.02 0.04 0.01 0.00 20 6 -0.00 -0.03 0.03 0.05 0.01 -0.02 -0.04 -0.02 0.00 21 1 -0.06 0.05 -0.03 -0.12 -0.01 0.03 0.08 -0.09 0.05 22 1 -0.04 0.02 -0.03 -0.03 0.34 -0.12 0.03 -0.19 0.10 23 1 -0.08 -0.17 0.06 -0.13 -0.20 0.11 0.10 0.20 -0.06 24 1 -0.04 0.07 0.04 -0.14 0.00 -0.44 -0.03 0.24 -0.25 25 1 -0.06 0.07 0.22 -0.24 0.16 0.38 -0.30 -0.19 0.23 26 1 -0.08 0.04 0.03 -0.01 0.26 -0.01 -0.04 0.49 0.14 27 1 -0.11 -0.16 -0.17 -0.18 -0.11 0.01 -0.34 -0.25 -0.01 22 23 24 A A A Frequencies -- 856.0807 866.8367 920.1973 Red. masses -- 2.7255 2.1130 2.6723 Frc consts -- 1.1769 0.9355 1.3332 IR Inten -- 1.7404 0.5384 1.1929 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.04 0.02 0.15 0.10 0.02 -0.01 -0.13 2 6 -0.02 -0.12 -0.11 -0.08 0.01 0.11 -0.04 -0.05 0.21 3 6 0.04 0.05 0.14 0.04 -0.03 -0.10 -0.02 -0.04 -0.07 4 6 -0.02 -0.05 0.08 -0.01 0.04 0.04 0.01 -0.08 -0.00 5 6 0.01 -0.01 -0.07 -0.06 -0.04 -0.06 0.09 0.03 0.08 6 6 0.11 0.19 -0.14 0.08 -0.07 -0.09 0.02 0.16 -0.10 7 6 -0.04 -0.05 0.05 0.02 -0.00 -0.00 -0.06 -0.01 0.05 8 6 -0.02 -0.05 -0.01 0.01 0.01 0.01 -0.03 -0.04 -0.01 9 1 0.04 0.04 -0.13 -0.02 0.04 0.07 0.03 0.00 -0.13 10 1 0.05 -0.08 -0.25 -0.02 0.00 0.00 0.04 -0.06 -0.18 11 1 0.03 0.17 0.15 -0.02 -0.00 -0.02 0.02 0.15 0.14 12 6 -0.01 -0.02 0.02 -0.03 0.00 -0.01 0.02 -0.03 0.05 13 1 -0.14 0.08 -0.08 -0.03 0.02 -0.01 -0.17 0.06 -0.13 14 1 0.19 0.00 0.03 -0.02 0.01 -0.01 0.19 -0.01 -0.01 15 1 0.05 0.05 -0.03 -0.04 0.02 -0.02 0.19 0.01 0.01 16 1 0.18 0.11 -0.14 0.14 -0.24 -0.17 -0.07 0.22 -0.14 17 1 -0.25 0.08 -0.06 -0.41 -0.08 -0.02 0.20 -0.08 0.09 18 1 -0.07 -0.11 0.15 0.08 0.01 0.06 -0.04 -0.02 -0.07 19 8 -0.05 -0.00 -0.02 0.00 -0.00 -0.02 -0.03 -0.00 0.01 20 6 0.02 0.04 0.05 0.01 -0.04 -0.03 0.01 0.01 -0.08 21 1 0.02 0.32 -0.21 -0.09 -0.23 0.16 -0.09 -0.30 0.22 22 1 -0.06 -0.10 -0.08 0.03 0.22 -0.00 0.06 0.34 0.01 23 1 -0.05 -0.25 -0.01 -0.04 0.04 0.08 -0.01 0.24 0.06 24 1 -0.06 -0.21 -0.14 -0.05 -0.28 0.33 -0.06 0.08 0.12 25 1 -0.05 -0.08 -0.07 0.14 -0.06 -0.11 -0.08 -0.06 0.24 26 1 -0.03 -0.08 0.22 0.04 -0.13 0.20 0.03 0.13 -0.22 27 1 0.00 0.02 0.28 0.26 0.31 0.04 -0.05 -0.05 -0.11 25 26 27 A A A Frequencies -- 938.5705 942.1803 953.6659 Red. masses -- 2.0939 1.8116 1.8369 Frc consts -- 1.0868 0.9475 0.9843 IR Inten -- 3.5599 0.3355 2.1123 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.11 0.04 -0.04 0.09 0.01 -0.03 -0.10 0.03 2 6 0.06 0.14 -0.01 0.07 -0.05 -0.02 0.04 0.10 -0.04 3 6 -0.02 -0.01 -0.06 -0.03 -0.01 -0.02 0.01 -0.01 -0.04 4 6 -0.01 0.01 0.05 -0.03 0.06 0.07 0.01 -0.01 0.04 5 6 0.00 -0.04 -0.03 0.14 -0.10 -0.04 -0.04 -0.00 -0.04 6 6 0.04 0.09 -0.01 -0.10 -0.01 0.01 0.06 -0.00 0.02 7 6 0.07 -0.10 -0.04 -0.00 0.02 0.03 -0.05 0.08 0.08 8 6 0.05 0.01 0.09 0.02 -0.01 -0.04 -0.00 -0.04 -0.09 9 1 -0.03 0.23 0.27 -0.03 -0.01 0.06 -0.02 -0.06 -0.06 10 1 -0.06 -0.05 -0.13 -0.04 -0.01 0.04 -0.04 -0.04 -0.03 11 1 -0.07 0.08 0.01 -0.03 -0.11 -0.14 -0.03 -0.10 -0.15 12 6 -0.07 -0.05 -0.05 -0.01 0.01 0.03 -0.01 0.05 0.10 13 1 -0.14 0.15 -0.03 -0.11 -0.01 -0.10 -0.25 -0.05 -0.24 14 1 0.27 0.02 0.13 -0.01 -0.01 -0.07 -0.12 -0.02 -0.24 15 1 -0.28 0.18 -0.14 0.17 -0.04 0.02 0.55 -0.16 0.12 16 1 0.03 0.40 0.23 -0.14 0.02 -0.01 0.25 -0.06 0.18 17 1 -0.21 0.01 -0.02 -0.09 0.28 -0.08 -0.20 -0.04 -0.02 18 1 0.00 -0.06 0.10 0.40 -0.03 0.33 -0.08 -0.04 0.04 19 8 -0.01 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.01 -0.01 20 6 -0.02 -0.02 -0.03 -0.03 0.00 -0.02 0.03 -0.02 -0.02 21 1 0.01 -0.16 0.09 0.05 -0.10 0.06 -0.09 -0.10 0.07 22 1 0.03 -0.00 0.05 0.03 -0.05 0.07 0.00 0.20 -0.05 23 1 0.04 0.15 -0.02 0.06 0.20 -0.04 -0.06 -0.06 0.08 24 1 0.10 0.23 0.00 -0.07 -0.04 -0.29 0.09 0.21 -0.01 25 1 0.08 0.20 0.01 -0.15 0.03 0.21 0.06 0.08 -0.07 26 1 -0.05 -0.16 0.01 0.10 -0.07 -0.29 -0.06 -0.04 0.10 27 1 -0.00 -0.07 0.15 0.05 0.12 0.31 -0.08 -0.14 0.02 28 29 30 A A A Frequencies -- 959.5799 996.7505 1028.7363 Red. masses -- 1.5499 1.8012 1.5294 Frc consts -- 0.8408 1.0543 0.9536 IR Inten -- 2.0930 0.0566 2.1654 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.02 0.02 0.03 -0.13 -0.01 -0.01 0.05 2 6 -0.03 -0.04 0.02 -0.01 -0.09 0.03 -0.01 0.04 0.02 3 6 0.00 0.01 0.02 0.01 -0.00 0.02 -0.01 -0.02 -0.00 4 6 0.00 -0.00 -0.04 -0.01 0.03 0.01 0.03 -0.07 -0.01 5 6 -0.01 0.02 0.03 -0.08 -0.01 -0.04 0.02 0.06 0.02 6 6 -0.01 0.00 -0.00 0.08 0.03 0.13 -0.05 -0.02 -0.09 7 6 0.11 -0.02 0.05 0.02 -0.00 0.01 -0.01 -0.01 -0.02 8 6 0.10 -0.06 -0.00 0.03 0.05 -0.05 0.04 0.08 -0.03 9 1 -0.10 0.37 0.43 -0.05 -0.12 0.09 -0.06 -0.10 0.16 10 1 -0.21 -0.19 -0.37 -0.05 0.10 0.31 -0.08 0.12 0.34 11 1 -0.18 -0.04 -0.28 -0.01 -0.27 -0.25 -0.03 -0.29 -0.28 12 6 -0.10 0.05 -0.01 -0.04 -0.05 0.02 -0.02 -0.07 0.05 13 1 -0.18 -0.05 -0.15 -0.23 0.14 -0.12 -0.28 0.15 -0.15 14 1 -0.24 0.00 -0.21 0.29 0.00 0.07 0.37 -0.02 0.06 15 1 0.15 -0.09 0.02 -0.02 0.13 -0.08 0.08 0.13 -0.08 16 1 -0.10 0.04 -0.07 0.24 0.04 0.30 -0.12 -0.12 -0.25 17 1 0.12 -0.05 0.03 -0.10 0.03 -0.05 0.07 -0.08 0.04 18 1 -0.04 0.04 -0.12 -0.26 -0.14 0.06 0.15 0.16 -0.13 19 8 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 20 6 -0.01 0.01 0.02 -0.01 0.02 -0.00 0.02 0.02 0.03 21 1 0.04 0.09 -0.06 0.03 0.01 -0.00 -0.01 0.18 -0.11 22 1 -0.01 -0.11 0.01 0.01 -0.04 0.02 -0.05 -0.02 -0.08 23 1 0.02 -0.03 -0.03 0.03 0.07 -0.03 -0.03 -0.17 -0.00 24 1 -0.03 -0.06 0.03 -0.09 -0.18 -0.07 0.02 0.07 0.06 25 1 -0.02 -0.07 -0.00 -0.01 0.08 0.12 -0.02 -0.10 -0.04 26 1 0.01 0.07 -0.00 0.04 -0.03 -0.16 -0.01 0.02 0.04 27 1 -0.01 0.01 -0.08 0.13 0.12 -0.26 -0.07 -0.06 0.17 31 32 33 A A A Frequencies -- 1035.9210 1053.4618 1100.2146 Red. masses -- 1.9687 2.1005 1.3010 Frc consts -- 1.2448 1.3734 0.9279 IR Inten -- 24.6443 17.0735 1.4253 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 -0.01 0.09 0.02 -0.02 0.05 -0.03 0.02 2 6 -0.06 -0.00 -0.02 -0.09 0.01 -0.01 -0.02 0.01 -0.03 3 6 0.02 0.09 -0.01 -0.04 -0.05 -0.01 0.03 -0.01 0.05 4 6 -0.05 0.17 -0.07 0.03 -0.09 0.18 -0.01 0.00 0.09 5 6 0.01 -0.12 0.01 0.02 0.04 -0.12 -0.00 0.00 -0.05 6 6 -0.01 0.00 0.02 -0.09 0.00 0.07 -0.04 0.00 -0.01 7 6 0.01 0.02 0.01 0.00 -0.01 -0.03 -0.02 -0.01 -0.03 8 6 -0.02 -0.01 -0.01 0.02 -0.02 0.02 0.02 0.01 0.00 9 1 0.02 -0.04 -0.07 -0.01 0.10 0.09 -0.02 0.03 0.08 10 1 0.03 0.00 -0.01 -0.02 -0.04 -0.08 -0.03 0.01 0.03 11 1 0.02 0.03 0.05 -0.03 0.04 -0.01 -0.02 -0.04 -0.06 12 6 -0.03 -0.04 0.03 0.01 -0.01 -0.02 0.01 -0.01 0.02 13 1 -0.19 0.11 -0.10 0.09 -0.01 0.07 -0.03 0.01 -0.02 14 1 0.20 -0.00 0.02 -0.00 -0.00 0.04 0.04 -0.01 -0.01 15 1 0.05 0.08 -0.05 -0.11 0.02 -0.02 0.06 -0.00 0.00 16 1 -0.41 0.35 -0.10 0.07 0.05 0.28 -0.20 -0.09 -0.25 17 1 0.05 0.15 -0.03 -0.07 0.18 -0.14 0.42 0.33 -0.14 18 1 0.11 -0.08 0.15 0.10 0.04 0.10 -0.20 -0.14 0.06 19 8 0.03 -0.02 0.01 0.01 0.02 -0.03 -0.00 0.00 -0.01 20 6 0.07 -0.08 0.04 0.06 0.02 -0.01 -0.03 -0.00 -0.06 21 1 -0.16 -0.01 0.01 -0.11 0.08 -0.03 0.02 -0.18 0.10 22 1 -0.05 0.19 -0.12 -0.03 0.24 -0.13 0.06 0.06 0.08 23 1 -0.16 -0.39 0.18 -0.09 -0.15 0.08 0.04 0.24 -0.01 24 1 0.03 0.03 0.14 0.09 0.22 0.21 -0.03 -0.15 0.03 25 1 0.02 -0.13 -0.14 -0.09 -0.45 -0.24 0.15 0.28 -0.03 26 1 -0.01 0.14 0.08 0.09 0.30 -0.20 -0.11 -0.00 0.42 27 1 -0.06 -0.09 -0.19 -0.11 -0.09 -0.13 -0.02 -0.06 -0.20 34 35 36 A A A Frequencies -- 1117.6931 1143.3872 1166.0261 Red. masses -- 1.4616 1.9916 2.4925 Frc consts -- 1.0758 1.5341 1.9967 IR Inten -- 4.3254 1.2380 0.4597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.03 0.03 0.01 -0.01 0.07 -0.07 -0.03 2 6 -0.00 -0.03 -0.02 -0.03 -0.03 -0.06 -0.09 0.05 0.03 3 6 -0.07 0.01 0.07 0.05 0.04 0.13 0.13 -0.11 -0.08 4 6 -0.02 0.05 -0.03 0.02 -0.08 -0.03 -0.04 0.08 0.00 5 6 0.02 -0.01 0.03 -0.06 0.02 -0.01 0.03 -0.05 -0.02 6 6 0.01 0.03 -0.00 -0.00 -0.03 0.03 -0.03 0.12 0.01 7 6 -0.01 -0.03 0.06 0.11 0.07 0.11 0.03 -0.08 0.16 8 6 0.05 0.01 -0.03 -0.04 -0.02 -0.05 -0.02 0.04 -0.06 9 1 -0.04 0.01 0.15 0.03 -0.11 -0.19 -0.02 -0.22 -0.07 10 1 -0.09 -0.01 0.03 0.08 0.01 -0.00 0.01 0.09 0.21 11 1 -0.04 -0.14 -0.20 0.05 -0.02 0.04 0.08 -0.19 -0.08 12 6 0.02 0.00 -0.06 -0.05 -0.03 -0.03 -0.01 0.04 -0.05 13 1 0.20 -0.02 0.14 -0.09 0.11 -0.00 0.13 -0.07 0.07 14 1 -0.06 0.01 0.10 0.09 0.01 0.07 -0.21 0.02 0.01 15 1 -0.23 0.00 -0.02 -0.17 0.11 -0.09 -0.15 -0.07 0.03 16 1 0.15 -0.34 -0.16 -0.16 0.12 -0.02 0.01 -0.16 -0.17 17 1 0.08 0.01 0.02 -0.16 -0.10 0.02 -0.15 0.01 -0.01 18 1 -0.23 -0.16 0.04 0.44 0.35 -0.14 0.05 -0.06 0.11 19 8 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.02 -0.02 -0.00 20 6 0.07 -0.02 -0.05 -0.04 -0.03 -0.09 -0.06 0.06 0.04 21 1 -0.17 -0.14 0.10 0.01 -0.31 0.17 0.20 0.19 -0.12 22 1 0.03 0.37 -0.09 0.11 0.11 0.15 -0.02 -0.29 0.07 23 1 -0.11 -0.05 0.17 0.03 0.33 0.02 0.13 0.06 -0.19 24 1 0.10 0.27 0.01 0.08 0.13 0.06 0.03 0.04 0.27 25 1 -0.02 0.02 0.01 0.04 0.01 -0.10 0.14 0.07 -0.15 26 1 -0.01 -0.09 -0.04 0.01 0.04 0.04 0.01 0.19 -0.02 27 1 -0.07 -0.06 0.37 -0.07 -0.07 0.13 -0.19 -0.25 0.16 37 38 39 A A A Frequencies -- 1186.3684 1212.4945 1223.2766 Red. masses -- 1.6536 2.0057 1.7802 Frc consts -- 1.3712 1.7373 1.5695 IR Inten -- 3.7347 1.0405 4.0638 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.01 0.06 -0.03 0.04 0.04 -0.03 -0.01 2 6 0.01 -0.03 -0.01 -0.04 0.05 -0.04 -0.02 -0.02 0.01 3 6 -0.10 -0.12 0.07 0.08 0.15 0.07 -0.01 -0.03 -0.03 4 6 0.01 -0.01 -0.06 -0.00 -0.01 -0.05 -0.00 0.00 -0.04 5 6 0.01 -0.00 -0.02 0.08 0.01 0.03 0.01 -0.04 0.00 6 6 0.01 0.02 0.00 -0.07 0.01 -0.04 -0.05 0.05 0.06 7 6 -0.07 -0.08 -0.00 -0.11 -0.06 -0.04 -0.09 0.17 -0.02 8 6 0.02 0.04 -0.00 0.05 0.03 0.00 0.05 -0.07 0.02 9 1 -0.03 -0.05 0.08 -0.04 0.03 0.18 0.02 0.22 0.09 10 1 -0.06 0.04 0.11 -0.12 0.01 0.07 -0.08 -0.15 -0.28 11 1 -0.01 -0.09 -0.09 -0.05 -0.07 -0.14 -0.13 0.12 -0.07 12 6 0.03 0.05 -0.00 0.03 0.01 0.01 0.03 -0.07 -0.01 13 1 0.12 -0.11 0.03 0.07 -0.05 0.03 0.03 0.13 0.09 14 1 -0.15 0.01 -0.04 -0.01 0.00 0.01 0.25 -0.01 0.17 15 1 0.06 -0.11 0.08 0.05 -0.06 0.04 -0.10 0.12 -0.09 16 1 -0.23 0.42 0.09 0.23 0.05 0.30 0.17 -0.38 -0.07 17 1 -0.35 -0.16 0.04 -0.26 -0.24 0.11 -0.19 -0.09 0.03 18 1 0.27 0.16 -0.03 -0.05 -0.07 0.03 0.27 0.11 0.02 19 8 0.02 0.00 0.01 -0.02 -0.01 0.01 0.01 0.00 0.01 20 6 0.05 0.05 -0.03 -0.03 -0.06 -0.04 -0.00 0.01 0.03 21 1 -0.08 0.09 -0.04 0.01 -0.26 0.14 0.02 0.09 -0.05 22 1 -0.00 0.20 -0.09 0.07 -0.01 0.12 -0.03 -0.05 -0.02 23 1 -0.03 0.01 0.05 -0.01 0.12 0.04 0.02 -0.04 -0.03 24 1 -0.01 -0.06 -0.03 -0.15 -0.44 0.03 -0.03 -0.09 0.01 25 1 0.12 0.36 0.10 0.03 -0.08 -0.16 0.18 0.43 0.05 26 1 -0.04 0.03 0.25 0.10 0.23 -0.24 -0.00 0.07 0.05 27 1 0.04 0.04 -0.22 -0.10 -0.12 -0.04 -0.06 -0.10 -0.05 40 41 42 A A A Frequencies -- 1242.6314 1263.2507 1271.5513 Red. masses -- 1.7819 2.0482 1.3847 Frc consts -- 1.6211 1.9258 1.3191 IR Inten -- 2.3302 0.1625 2.7565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 -0.01 0.01 -0.10 -0.04 0.02 -0.01 2 6 0.09 0.05 0.02 -0.01 0.02 0.04 -0.00 -0.06 -0.00 3 6 -0.01 0.05 -0.06 0.04 0.07 -0.02 0.10 0.01 0.03 4 6 0.01 -0.04 0.03 0.02 -0.04 0.01 -0.01 0.02 -0.04 5 6 -0.01 -0.00 -0.01 -0.14 -0.09 0.01 0.05 -0.00 -0.00 6 6 -0.01 0.02 -0.03 0.08 0.06 0.07 -0.04 0.04 0.03 7 6 -0.07 0.04 0.17 -0.11 -0.08 -0.07 -0.04 -0.02 -0.06 8 6 0.04 -0.01 -0.04 0.03 0.01 0.02 0.02 0.01 0.01 9 1 -0.03 -0.04 0.06 -0.03 0.05 0.14 -0.01 0.03 0.06 10 1 -0.10 -0.03 -0.02 -0.07 -0.00 0.05 -0.03 -0.00 0.01 11 1 -0.04 -0.11 -0.17 -0.03 0.00 -0.05 -0.02 0.01 -0.01 12 6 0.03 -0.02 -0.07 0.03 0.04 0.01 0.00 -0.00 0.02 13 1 0.17 0.05 0.14 0.09 -0.10 0.01 -0.01 -0.02 -0.01 14 1 -0.04 0.01 0.18 -0.07 0.01 -0.04 0.04 -0.00 -0.02 15 1 -0.25 0.01 -0.03 0.10 -0.10 0.08 0.08 -0.01 0.02 16 1 -0.09 0.10 -0.04 0.04 -0.04 -0.06 0.01 -0.14 -0.05 17 1 0.03 0.03 -0.02 0.25 0.25 -0.09 -0.24 -0.13 0.05 18 1 0.11 0.06 -0.00 0.55 0.35 -0.11 0.01 -0.03 0.03 19 8 0.00 0.01 -0.01 0.02 0.02 -0.01 -0.01 -0.01 0.00 20 6 -0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.03 0.00 -0.01 21 1 -0.01 -0.02 0.01 0.01 -0.05 0.03 0.10 -0.04 0.01 22 1 -0.02 -0.04 -0.01 -0.00 -0.05 0.02 0.03 -0.05 0.08 23 1 -0.01 -0.07 0.00 -0.01 -0.04 -0.00 0.04 0.07 -0.05 24 1 -0.09 -0.22 -0.20 -0.03 0.00 0.01 0.24 0.63 0.08 25 1 -0.19 -0.40 0.03 -0.04 -0.16 -0.03 -0.10 -0.26 -0.01 26 1 -0.11 -0.14 0.27 -0.07 -0.10 0.12 -0.12 -0.17 0.31 27 1 0.17 0.14 -0.47 -0.08 -0.09 0.40 0.14 0.16 -0.30 43 44 45 A A A Frequencies -- 1296.7758 1324.4748 1333.2338 Red. masses -- 2.1708 1.6595 1.4504 Frc consts -- 2.1508 1.7152 1.5189 IR Inten -- 7.5234 2.1955 0.8821 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.09 0.01 -0.01 0.06 0.06 0.06 -0.11 2 6 0.04 0.02 0.04 0.01 -0.03 -0.02 0.01 0.01 0.02 3 6 -0.08 0.13 -0.06 -0.04 0.01 0.00 0.01 -0.03 -0.01 4 6 0.02 -0.06 0.02 -0.01 0.02 -0.02 -0.01 0.03 -0.01 5 6 0.07 0.04 -0.04 -0.05 -0.08 0.06 0.02 0.00 0.02 6 6 -0.09 0.07 0.11 -0.10 0.08 -0.10 -0.07 -0.08 -0.06 7 6 0.13 -0.08 -0.03 0.09 -0.05 0.01 -0.00 0.04 0.02 8 6 -0.05 0.01 0.01 -0.03 0.02 0.00 0.00 -0.01 -0.00 9 1 0.02 -0.07 -0.11 0.01 -0.09 -0.08 0.00 0.01 -0.01 10 1 0.11 0.04 0.03 0.06 0.04 0.01 -0.02 -0.01 -0.02 11 1 0.08 -0.01 0.12 0.06 -0.07 0.04 -0.02 0.02 -0.01 12 6 -0.03 0.03 0.01 -0.02 0.01 0.01 0.00 -0.02 -0.00 13 1 -0.06 -0.05 -0.07 -0.03 -0.04 -0.04 -0.02 0.05 0.00 14 1 -0.06 0.00 -0.10 -0.01 -0.00 -0.06 0.02 -0.01 0.02 15 1 0.06 -0.02 0.02 0.01 -0.00 0.00 -0.04 0.04 -0.03 16 1 -0.05 -0.39 -0.23 0.58 -0.23 0.35 0.20 0.25 0.49 17 1 -0.38 -0.22 0.05 0.28 0.18 -0.02 0.08 -0.05 0.03 18 1 0.02 -0.01 0.07 0.27 0.15 -0.06 -0.08 -0.08 0.06 19 8 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 0.00 20 6 0.03 -0.03 0.01 0.02 -0.00 -0.00 -0.01 0.01 0.01 21 1 -0.12 -0.06 0.06 -0.06 0.00 0.01 0.03 0.03 -0.01 22 1 -0.02 -0.03 -0.06 0.00 0.03 -0.03 -0.01 -0.02 -0.00 23 1 -0.08 -0.15 0.09 -0.03 -0.03 0.05 0.02 -0.01 -0.03 24 1 -0.13 -0.26 -0.12 0.04 0.07 0.00 -0.01 -0.02 0.02 25 1 0.02 0.08 0.08 0.02 0.13 0.06 -0.03 -0.08 0.02 26 1 -0.14 -0.11 0.42 -0.01 0.08 0.05 -0.16 -0.12 0.58 27 1 -0.05 -0.09 0.06 0.10 0.09 -0.35 -0.11 -0.10 0.40 46 47 48 A A A Frequencies -- 1342.6284 1408.2850 1414.9467 Red. masses -- 2.2208 1.2293 1.2638 Frc consts -- 2.3587 1.4365 1.4908 IR Inten -- 4.3690 6.5075 6.7381 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 -0.05 -0.14 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 0.01 0.18 -0.15 -0.01 0.00 -0.01 0.00 0.03 -0.01 4 6 0.02 -0.08 0.07 0.00 -0.00 0.00 0.01 -0.00 0.00 5 6 0.01 0.03 -0.01 0.00 -0.00 0.01 0.00 0.00 -0.00 6 6 0.00 -0.06 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 7 6 -0.04 -0.03 0.07 0.02 0.00 0.02 0.00 -0.01 -0.00 8 6 0.02 0.01 -0.02 -0.00 -0.04 -0.08 -0.00 0.02 0.03 9 1 -0.03 -0.05 0.06 -0.14 0.19 0.25 0.05 -0.07 -0.09 10 1 -0.07 0.01 0.07 0.01 0.05 0.37 0.03 -0.01 -0.15 11 1 0.01 -0.02 -0.04 0.11 0.28 0.22 -0.02 -0.14 -0.08 12 6 0.03 0.01 -0.02 -0.10 0.02 -0.04 -0.02 0.01 -0.00 13 1 0.03 0.02 -0.00 0.30 -0.18 0.30 0.07 -0.07 0.05 14 1 -0.12 0.00 0.06 0.42 0.09 0.11 0.09 0.02 -0.01 15 1 -0.12 -0.04 0.03 0.37 -0.16 -0.01 0.06 -0.02 -0.00 16 1 -0.08 0.24 0.13 0.01 0.01 0.02 -0.00 -0.01 0.00 17 1 0.06 -0.03 -0.00 -0.02 0.04 -0.00 0.00 -0.02 0.00 18 1 -0.06 -0.02 0.02 -0.02 -0.00 -0.06 0.00 -0.00 0.02 19 8 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 20 6 -0.01 -0.04 0.05 0.00 -0.01 0.01 -0.02 -0.13 0.06 21 1 -0.01 -0.02 0.02 -0.02 0.01 -0.01 0.08 0.34 -0.36 22 1 -0.05 -0.13 -0.03 -0.03 0.02 -0.04 -0.14 0.54 -0.12 23 1 -0.01 -0.15 -0.02 0.03 0.02 -0.02 0.32 0.43 -0.12 24 1 0.16 0.44 0.06 -0.02 0.01 -0.04 -0.00 -0.01 0.01 25 1 0.25 0.63 0.12 0.02 0.01 -0.01 -0.00 0.00 0.01 26 1 0.04 0.03 -0.04 0.01 -0.03 0.01 -0.00 -0.01 0.01 27 1 -0.01 0.01 0.02 -0.03 -0.02 -0.02 -0.01 -0.01 0.01 49 50 51 A A A Frequencies -- 1429.7839 1462.2276 1485.4752 Red. masses -- 1.2061 1.0851 1.0529 Frc consts -- 1.4527 1.3669 1.3689 IR Inten -- 10.5882 12.6305 3.8956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.01 -0.02 0.00 -0.01 -0.01 -0.00 2 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.01 0.03 3 6 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.01 4 6 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.01 -0.01 0.01 -0.05 0.04 -0.05 0.00 -0.00 0.00 6 6 -0.01 0.01 0.00 0.01 0.01 -0.00 0.00 -0.00 0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.01 8 6 0.00 -0.05 -0.08 0.01 -0.00 -0.02 -0.01 0.02 -0.01 9 1 -0.14 0.22 0.26 -0.06 -0.11 0.11 -0.12 -0.09 0.21 10 1 -0.01 0.05 0.42 -0.16 -0.03 0.04 0.07 -0.00 -0.16 11 1 0.09 0.34 0.23 0.06 0.13 0.11 0.23 -0.16 0.15 12 6 0.08 -0.02 0.03 0.00 -0.00 0.01 -0.00 -0.03 -0.01 13 1 -0.24 0.16 -0.23 0.01 -0.01 0.01 0.06 0.36 0.25 14 1 -0.34 -0.08 -0.07 -0.01 -0.02 -0.08 -0.25 -0.05 0.01 15 1 -0.30 0.12 0.00 -0.01 0.06 -0.03 0.28 0.20 -0.16 16 1 0.03 -0.04 -0.01 0.01 -0.02 -0.02 0.00 0.01 0.01 17 1 -0.07 0.09 -0.00 0.37 -0.54 0.03 -0.03 0.04 -0.00 18 1 -0.01 0.01 -0.11 0.18 -0.02 0.64 -0.01 0.00 -0.04 19 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.00 -0.04 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.02 21 1 -0.02 0.12 -0.12 -0.02 0.00 -0.00 0.03 0.14 -0.14 22 1 -0.04 0.15 -0.04 -0.01 0.01 -0.02 0.15 0.00 0.22 23 1 0.09 0.16 -0.01 0.02 0.03 -0.01 -0.15 0.05 0.22 24 1 0.01 -0.04 0.03 0.00 -0.01 0.01 -0.12 0.09 -0.25 25 1 -0.04 -0.01 0.03 -0.01 -0.01 0.01 0.21 -0.03 -0.18 26 1 -0.01 0.02 0.01 -0.03 0.12 -0.01 -0.03 0.12 0.02 27 1 0.03 0.01 -0.01 0.11 0.06 0.02 0.10 0.06 0.06 52 53 54 A A A Frequencies -- 1489.2709 1493.4341 1498.7650 Red. masses -- 1.0473 1.0506 1.0551 Frc consts -- 1.3686 1.3806 1.3964 IR Inten -- 6.3731 6.5087 4.1403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.01 0.01 -0.01 -0.03 -0.01 2 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.03 3 6 0.00 -0.00 -0.02 -0.02 0.00 0.01 -0.02 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.01 8 6 -0.01 -0.02 0.01 -0.02 0.00 -0.01 0.01 -0.02 0.01 9 1 0.07 0.26 -0.13 -0.10 0.10 0.17 0.10 0.12 -0.17 10 1 0.19 0.05 0.12 0.24 0.04 -0.09 -0.03 0.01 0.17 11 1 -0.12 -0.02 -0.12 0.19 -0.19 0.10 -0.19 0.13 -0.13 12 6 0.01 0.01 -0.02 0.01 0.00 -0.02 -0.00 0.01 0.02 13 1 -0.10 0.03 -0.13 -0.10 0.14 -0.06 0.05 -0.24 -0.05 14 1 0.02 0.06 0.31 -0.08 0.03 0.27 0.13 -0.01 -0.23 15 1 -0.01 -0.30 0.15 0.04 -0.20 0.09 -0.16 0.09 -0.01 16 1 0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 17 1 0.08 -0.11 0.01 0.05 -0.07 0.01 -0.01 0.02 -0.00 18 1 0.03 -0.01 0.13 0.03 0.00 0.08 -0.01 -0.00 -0.02 19 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.02 -0.03 -0.03 0.01 0.01 -0.03 -0.00 -0.01 21 1 -0.06 0.24 -0.23 0.49 -0.15 0.07 0.41 -0.01 -0.07 22 1 0.23 -0.07 0.33 0.02 0.32 0.08 0.15 0.24 0.26 23 1 -0.25 0.14 0.40 0.05 -0.34 -0.27 -0.10 -0.23 -0.02 24 1 0.03 -0.01 0.06 0.02 -0.05 0.07 -0.12 0.07 -0.25 25 1 -0.04 0.01 0.04 -0.06 0.02 0.06 0.21 -0.02 -0.17 26 1 0.03 -0.10 -0.01 0.04 -0.11 -0.03 -0.08 0.25 0.04 27 1 -0.09 -0.05 -0.04 -0.11 -0.06 -0.05 0.22 0.12 0.10 55 56 57 A A A Frequencies -- 1503.8037 1513.2767 1518.2926 Red. masses -- 1.0546 1.0641 1.0655 Frc consts -- 1.4051 1.4357 1.4471 IR Inten -- 3.7201 0.4624 6.1532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 2 6 -0.01 -0.01 0.03 -0.00 -0.00 -0.01 0.01 0.00 -0.05 3 6 0.01 -0.00 0.02 0.01 0.00 -0.00 -0.00 0.01 -0.01 4 6 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 -0.02 -0.01 -0.03 0.02 0.01 -0.01 -0.03 0.01 8 6 -0.01 -0.02 0.02 -0.04 -0.00 -0.02 -0.01 -0.02 0.01 9 1 0.11 0.32 -0.19 -0.12 0.26 0.23 0.08 0.28 -0.14 10 1 0.23 0.07 0.16 0.46 0.07 -0.15 0.21 0.06 0.14 11 1 -0.18 -0.02 -0.18 0.24 -0.37 0.08 -0.14 -0.05 -0.16 12 6 0.00 -0.01 -0.02 0.01 0.02 0.02 -0.01 -0.02 0.01 13 1 -0.06 0.25 0.04 0.02 -0.30 -0.12 0.15 0.16 0.27 14 1 -0.17 0.01 0.25 0.20 0.01 -0.16 -0.14 -0.07 -0.22 15 1 0.15 -0.12 0.03 -0.23 0.00 0.05 0.21 0.31 -0.21 16 1 0.01 0.00 0.01 -0.02 0.02 0.01 -0.02 0.01 -0.01 17 1 0.05 -0.07 0.01 -0.00 -0.02 0.00 0.01 -0.03 0.00 18 1 0.02 -0.00 0.07 -0.00 -0.01 0.01 0.01 0.00 0.02 19 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 6 0.01 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.00 21 1 -0.17 -0.11 0.14 -0.17 0.00 0.03 0.08 -0.01 -0.00 22 1 -0.19 -0.06 -0.29 -0.04 -0.12 -0.07 0.03 0.03 0.05 23 1 0.18 0.05 -0.19 0.01 0.08 0.04 -0.03 -0.06 -0.00 24 1 -0.11 0.10 -0.25 0.02 0.00 0.02 0.17 -0.12 0.37 25 1 0.20 -0.06 -0.19 -0.01 0.00 0.01 -0.30 0.08 0.28 26 1 -0.05 0.16 0.02 -0.08 0.23 0.05 -0.03 0.09 0.01 27 1 0.13 0.08 0.05 0.21 0.11 0.10 0.08 0.04 0.04 58 59 60 A A A Frequencies -- 1527.0810 1800.3087 3024.3480 Red. masses -- 1.0787 12.4773 1.0392 Frc consts -- 1.4821 23.8267 5.6006 IR Inten -- 6.5358 266.6940 13.1672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 2 6 0.00 0.00 -0.03 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 0.77 0.26 0.02 0.00 -0.00 -0.00 5 6 0.01 -0.00 0.01 -0.04 -0.01 -0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.01 0.01 -0.02 -0.01 0.01 0.00 -0.00 0.00 7 6 0.01 0.01 -0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 0.02 0.03 9 1 -0.01 -0.22 0.01 0.01 0.03 -0.00 -0.26 0.02 -0.12 10 1 -0.22 -0.05 -0.06 0.02 0.00 -0.00 0.08 -0.37 0.08 11 1 0.02 0.09 0.05 -0.02 -0.02 -0.03 0.33 0.17 -0.31 12 6 -0.00 0.01 -0.03 0.00 -0.00 -0.00 0.04 -0.01 -0.00 13 1 -0.08 0.10 -0.05 0.01 -0.00 0.01 -0.38 -0.17 0.34 14 1 -0.00 0.05 0.32 0.00 0.00 -0.00 -0.04 0.42 -0.06 15 1 0.09 -0.27 0.12 0.00 0.00 -0.00 -0.02 -0.12 -0.21 16 1 -0.01 -0.02 -0.01 -0.04 -0.02 0.01 0.00 0.00 -0.00 17 1 -0.07 0.09 -0.01 0.05 0.07 -0.02 0.00 0.01 0.03 18 1 -0.04 -0.00 -0.11 0.08 0.06 -0.04 0.01 -0.01 -0.00 19 8 0.00 0.00 -0.00 -0.50 -0.17 -0.01 0.00 -0.00 0.00 20 6 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 21 1 0.01 0.01 -0.01 0.04 -0.02 0.03 -0.00 -0.00 -0.00 22 1 0.01 0.01 0.02 0.05 -0.01 0.03 -0.01 -0.00 0.01 23 1 -0.01 -0.00 0.01 -0.06 -0.11 0.03 0.03 -0.01 0.02 24 1 0.10 -0.07 0.21 0.04 0.02 0.04 -0.01 0.00 0.01 25 1 -0.18 0.04 0.16 -0.03 0.06 0.04 0.01 -0.01 0.01 26 1 -0.16 0.48 0.08 -0.01 0.01 0.01 0.02 0.00 0.01 27 1 0.41 0.22 0.21 0.01 0.01 -0.01 -0.01 0.01 0.00 61 62 63 A A A Frequencies -- 3028.4241 3031.3646 3046.7631 Red. masses -- 1.0372 1.0379 1.0594 Frc consts -- 5.6049 5.6195 5.7940 IR Inten -- 22.4437 40.2713 26.0899 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 -0.01 -0.03 -0.01 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.06 3 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 8 6 0.01 -0.01 -0.02 -0.01 0.01 0.02 -0.00 0.00 -0.00 9 1 0.20 -0.01 0.09 -0.20 0.01 -0.09 0.01 -0.00 0.00 10 1 -0.06 0.28 -0.06 0.05 -0.26 0.05 -0.00 0.00 -0.00 11 1 -0.25 -0.13 0.23 0.25 0.12 -0.23 -0.01 -0.00 0.01 12 6 0.02 -0.01 -0.00 -0.03 0.01 0.00 0.00 -0.00 -0.00 13 1 -0.23 -0.11 0.21 0.27 0.12 -0.24 -0.02 -0.01 0.01 14 1 -0.03 0.28 -0.04 0.03 -0.27 0.04 -0.00 0.02 -0.00 15 1 -0.02 -0.08 -0.14 0.02 0.09 0.16 -0.00 -0.00 -0.00 16 1 0.01 0.01 -0.01 -0.02 -0.02 0.02 -0.04 -0.03 0.04 17 1 -0.00 -0.00 -0.03 0.00 0.01 0.04 -0.00 -0.00 -0.01 18 1 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.01 19 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 6 -0.00 0.03 -0.01 0.00 0.03 -0.01 -0.00 -0.00 0.00 21 1 -0.05 -0.26 -0.30 -0.05 -0.24 -0.29 0.01 0.04 0.04 22 1 -0.31 0.00 0.20 -0.30 0.00 0.20 0.03 0.00 -0.02 23 1 0.36 -0.14 0.27 0.35 -0.13 0.26 -0.04 0.02 -0.03 24 1 0.02 -0.00 -0.01 0.05 -0.01 -0.02 0.50 -0.15 -0.24 25 1 -0.01 0.01 -0.01 -0.05 0.03 -0.05 -0.39 0.22 -0.43 26 1 0.02 0.00 0.01 -0.01 -0.00 -0.01 0.31 0.05 0.11 27 1 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.22 0.32 0.03 64 65 66 A A A Frequencies -- 3053.6849 3055.0148 3073.2558 Red. masses -- 1.0613 1.0628 1.0997 Frc consts -- 5.8307 5.8442 6.1197 IR Inten -- 15.5691 29.1802 12.0478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.00 -0.01 -0.05 -0.02 0.05 -0.03 0.01 2 6 -0.00 0.00 -0.01 0.00 0.01 -0.03 -0.05 0.02 -0.01 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.04 -0.04 0.01 -0.01 0.01 0.01 -0.01 0.01 6 6 -0.01 -0.01 0.01 0.02 0.01 -0.02 -0.03 -0.02 0.03 7 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 9 1 -0.05 0.00 -0.02 0.01 -0.00 0.01 -0.01 0.00 -0.00 10 1 -0.00 0.04 -0.01 -0.00 -0.01 0.00 0.02 -0.08 0.02 11 1 -0.05 -0.03 0.05 0.03 0.01 -0.03 -0.02 -0.01 0.02 12 6 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 13 1 0.01 0.00 -0.00 0.05 0.02 -0.04 0.02 0.01 -0.02 14 1 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.01 -0.00 15 1 -0.00 -0.00 -0.01 -0.01 -0.02 -0.03 0.00 0.01 0.01 16 1 0.09 0.08 -0.09 -0.20 -0.16 0.19 0.33 0.26 -0.32 17 1 0.04 0.12 0.60 -0.02 -0.04 -0.19 -0.01 -0.02 -0.10 18 1 0.35 -0.59 -0.16 -0.08 0.13 0.04 -0.08 0.13 0.03 19 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 21 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 22 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.00 0.02 23 1 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.01 0.00 -0.01 24 1 -0.08 0.02 0.03 -0.26 0.08 0.12 0.36 -0.11 -0.19 25 1 0.09 -0.05 0.09 0.24 -0.14 0.26 0.26 -0.15 0.31 26 1 0.11 0.02 0.04 0.47 0.08 0.17 -0.31 -0.07 -0.11 27 1 -0.13 0.20 0.02 -0.33 0.48 0.04 -0.23 0.36 0.04 67 68 69 A A A Frequencies -- 3073.6139 3076.5032 3080.8996 Red. masses -- 1.1004 1.0920 1.0995 Frc consts -- 6.1247 6.0897 6.1487 IR Inten -- 1.8120 25.4936 53.2414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 -0.00 -0.00 2 6 0.00 -0.00 0.00 0.04 -0.02 0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.04 -0.03 0.04 -0.01 -0.00 0.01 7 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 6 0.01 0.04 -0.02 0.00 0.01 -0.00 -0.03 -0.06 0.04 9 1 -0.02 0.01 -0.02 -0.03 0.00 -0.01 0.07 -0.02 0.04 10 1 0.08 -0.36 0.07 0.02 -0.07 0.01 -0.14 0.61 -0.11 11 1 -0.22 -0.10 0.21 -0.02 -0.01 0.02 0.38 0.17 -0.35 12 6 -0.02 -0.06 0.04 -0.00 0.00 0.00 -0.01 -0.04 0.02 13 1 0.39 0.15 -0.34 0.02 0.01 -0.02 0.23 0.09 -0.20 14 1 -0.08 0.64 -0.09 0.00 -0.02 0.00 -0.05 0.38 -0.05 15 1 -0.01 -0.05 -0.05 -0.00 -0.00 -0.00 -0.01 -0.03 -0.04 16 1 -0.04 -0.03 0.04 0.46 0.37 -0.45 0.07 0.05 -0.06 17 1 0.00 -0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 18 1 0.01 -0.02 -0.00 -0.10 0.17 0.04 0.01 -0.01 -0.00 19 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.01 21 1 0.01 0.06 0.07 0.00 0.02 0.02 -0.01 -0.04 -0.05 22 1 0.03 -0.00 -0.02 -0.00 -0.00 0.00 0.07 0.00 -0.05 23 1 0.07 -0.03 0.05 0.03 -0.01 0.02 -0.02 0.01 -0.01 24 1 -0.01 0.00 0.00 -0.35 0.10 0.18 0.01 -0.00 -0.00 25 1 -0.01 0.01 -0.01 -0.16 0.09 -0.19 -0.00 0.00 -0.00 26 1 -0.01 -0.00 -0.00 0.37 0.07 0.14 -0.00 0.00 0.00 27 1 0.02 -0.03 -0.00 0.01 -0.02 -0.00 -0.00 0.01 0.00 70 71 72 A A A Frequencies -- 3088.1319 3090.1559 3093.4878 Red. masses -- 1.1040 1.1016 1.1022 Frc consts -- 6.2033 6.1976 6.2145 IR Inten -- 1.1560 15.8179 12.9368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 0.01 -0.00 0.00 0.03 -0.01 0.01 2 6 -0.03 0.01 -0.00 -0.00 0.00 -0.00 0.03 -0.01 0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 6 0.02 -0.04 -0.06 0.01 -0.02 -0.02 0.00 -0.01 -0.01 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 0.03 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 -0.00 9 1 -0.26 0.02 -0.13 -0.08 0.00 -0.04 -0.08 0.01 -0.04 10 1 -0.01 0.11 -0.02 -0.02 0.11 -0.02 0.01 -0.04 0.01 11 1 -0.07 -0.04 0.07 0.01 0.00 -0.01 -0.05 -0.03 0.05 12 6 -0.00 0.00 0.01 0.00 0.01 -0.00 0.00 -0.01 -0.01 13 1 0.03 0.01 -0.03 -0.04 -0.01 0.03 -0.03 -0.01 0.02 14 1 -0.00 0.01 0.00 0.01 -0.07 0.01 -0.00 0.03 -0.01 15 1 -0.01 -0.05 -0.08 0.00 0.01 0.01 0.01 0.05 0.09 16 1 -0.04 -0.03 0.04 -0.03 -0.02 0.03 -0.03 -0.03 0.03 17 1 0.05 0.10 0.58 0.02 0.03 0.19 0.01 0.02 0.10 18 1 -0.26 0.44 0.10 -0.09 0.15 0.03 -0.06 0.10 0.02 19 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.02 0.00 0.02 -0.07 -0.01 -0.05 -0.03 0.03 0.06 21 1 -0.02 -0.11 -0.12 0.04 0.33 0.37 -0.08 -0.37 -0.42 22 1 -0.03 0.00 0.03 0.29 0.00 -0.22 0.50 0.01 -0.32 23 1 -0.13 0.05 -0.10 0.53 -0.21 0.40 -0.02 0.01 0.00 24 1 0.20 -0.06 -0.10 0.01 -0.00 -0.00 -0.20 0.06 0.10 25 1 0.11 -0.07 0.14 0.01 -0.00 0.01 -0.13 0.07 -0.15 26 1 0.24 0.05 0.09 -0.06 -0.01 -0.02 -0.27 -0.06 -0.10 27 1 0.10 -0.17 -0.02 -0.03 0.05 0.01 -0.14 0.22 0.02 73 74 75 A A A Frequencies -- 3094.5528 3103.0205 3115.9134 Red. masses -- 1.1032 1.0984 1.0960 Frc consts -- 6.2246 6.2313 6.2697 IR Inten -- 69.4476 21.3826 26.8866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 2 6 -0.04 0.02 -0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.01 0.02 0.02 0.00 -0.02 -0.03 0.00 -0.00 -0.00 6 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.01 0.01 -0.00 -0.08 0.02 -0.02 0.00 -0.00 0.00 9 1 0.08 -0.00 0.04 0.75 -0.04 0.37 -0.01 0.00 -0.01 10 1 0.02 -0.09 0.02 0.04 -0.28 0.05 -0.00 0.02 -0.00 11 1 -0.00 0.00 -0.00 0.15 0.09 -0.16 0.00 -0.00 0.00 12 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.05 -0.07 13 1 0.01 0.01 -0.00 0.00 0.00 0.00 -0.14 -0.07 0.11 14 1 0.01 -0.07 0.01 0.00 -0.01 0.00 -0.03 0.25 -0.06 15 1 -0.01 -0.05 -0.09 0.00 0.01 0.02 0.11 0.43 0.80 16 1 0.07 0.05 -0.06 -0.01 -0.01 0.01 0.01 0.00 -0.01 17 1 -0.02 -0.04 -0.24 0.03 0.06 0.33 0.00 0.00 0.00 18 1 0.12 -0.21 -0.05 -0.09 0.16 0.03 -0.00 0.00 0.00 19 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.04 0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 21 1 -0.04 -0.17 -0.20 -0.00 -0.02 -0.02 0.00 0.01 0.01 22 1 0.40 0.01 -0.26 0.02 0.00 -0.02 -0.01 -0.00 0.01 23 1 0.12 -0.05 0.10 0.01 -0.00 0.01 -0.00 0.00 -0.00 24 1 0.28 -0.08 -0.15 0.01 -0.00 -0.00 0.05 -0.01 -0.02 25 1 0.17 -0.10 0.21 0.00 -0.00 0.01 0.06 -0.03 0.07 26 1 0.38 0.08 0.14 0.01 0.00 0.00 0.14 0.03 0.05 27 1 0.19 -0.31 -0.03 -0.00 0.00 0.00 0.03 -0.05 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 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 Molecular mass: 152.12012 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1250.175998 1535.794597 1653.531304 X 0.998974 -0.041424 -0.018290 Y 0.041383 0.999140 -0.002620 Z 0.018383 0.001860 0.999829 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06928 0.05640 0.05238 Rotational constants (GHZ): 1.44359 1.17512 1.09145 Zero-point vibrational energy 629796.4 (Joules/Mol) 150.52496 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.53 242.21 262.08 306.60 321.69 (Kelvin) 342.55 374.76 413.18 429.66 550.07 564.44 596.73 680.83 751.80 801.75 822.07 886.47 927.21 1017.90 1076.99 1197.54 1231.71 1247.18 1323.96 1350.39 1355.59 1372.11 1380.62 1434.10 1480.12 1490.46 1515.70 1582.96 1608.11 1645.08 1677.65 1706.92 1744.51 1760.02 1787.87 1817.54 1829.48 1865.77 1905.62 1918.23 1931.74 2026.21 2035.79 2057.14 2103.82 2137.27 2142.73 2148.72 2156.39 2163.64 2177.27 2184.48 2197.13 2590.24 4351.36 4357.23 4361.46 4383.61 4393.57 4395.48 4421.73 4422.24 4426.40 4432.73 4443.13 4446.05 4450.84 4452.37 4464.55 4483.10 Zero-point correction= 0.239877 (Hartree/Particle) Thermal correction to Energy= 0.250613 Thermal correction to Enthalpy= 0.251557 Thermal correction to Gibbs Free Energy= 0.205155 Sum of electronic and zero-point Energies= -465.821559 Sum of electronic and thermal Energies= -465.810823 Sum of electronic and thermal Enthalpies= -465.809879 Sum of electronic and thermal Free Energies= -465.856281 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 157.262 43.825 97.662 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.541 Vibrational 155.484 37.863 27.152 Vibration 1 0.606 1.942 3.278 Vibration 2 0.625 1.881 2.454 Vibration 3 0.630 1.864 2.306 Vibration 4 0.644 1.821 2.017 Vibration 5 0.649 1.805 1.930 Vibration 6 0.656 1.782 1.817 Vibration 7 0.669 1.745 1.659 Vibration 8 0.684 1.698 1.491 Vibration 9 0.692 1.676 1.425 Vibration 10 0.752 1.508 1.030 Vibration 11 0.760 1.487 0.991 Vibration 12 0.778 1.438 0.910 Vibration 13 0.830 1.310 0.729 Vibration 14 0.877 1.200 0.604 Vibration 15 0.913 1.124 0.529 Vibration 16 0.928 1.093 0.502 Vibration 17 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.432042D-94 -94.364474 -217.282231 Total V=0 0.935601D+16 15.971091 36.774796 Vib (Bot) 0.918520-108 -108.036912 -248.764182 Vib (Bot) 1 0.187077D+01 0.272019 0.626348 Vib (Bot) 2 0.119774D+01 0.078364 0.180439 Vib (Bot) 3 0.110179D+01 0.042099 0.096938 Vib (Bot) 4 0.930881D+00 -0.031106 -0.071624 Vib (Bot) 5 0.883356D+00 -0.053864 -0.124027 Vib (Bot) 6 0.824291D+00 -0.083919 -0.193232 Vib (Bot) 7 0.745513D+00 -0.127545 -0.293683 Vib (Bot) 8 0.666938D+00 -0.175914 -0.405058 Vib (Bot) 9 0.637318D+00 -0.195644 -0.450486 Vib (Bot) 10 0.472153D+00 -0.325917 -0.750452 Vib (Bot) 11 0.456878D+00 -0.340200 -0.783339 Vib (Bot) 12 0.425055D+00 -0.371555 -0.855537 Vib (Bot) 13 0.355492D+00 -0.449170 -1.034252 Vib (Bot) 14 0.308196D+00 -0.511173 -1.177020 Vib (Bot) 15 0.279660D+00 -0.553370 -1.274181 Vib (Bot) 16 0.268999D+00 -0.570249 -1.313047 Vib (Bot) 17 0.238324D+00 -0.622833 -1.434125 Vib (V=0) 0.198908D+03 2.298653 5.292844 Vib (V=0) 1 0.243643D+01 0.386754 0.890534 Vib (V=0) 2 0.179792D+01 0.254770 0.586629 Vib (V=0) 3 0.170994D+01 0.232980 0.536456 Vib (V=0) 4 0.155666D+01 0.192195 0.442545 Vib (V=0) 5 0.151505D+01 0.180426 0.415445 Vib (V=0) 6 0.146408D+01 0.165566 0.381229 Vib (V=0) 7 0.139766D+01 0.145401 0.334798 Vib (V=0) 8 0.133355D+01 0.125010 0.287845 Vib (V=0) 9 0.131005D+01 0.117287 0.270062 Vib (V=0) 10 0.118770D+01 0.074706 0.172017 Vib (V=0) 11 0.117730D+01 0.070888 0.163225 Vib (V=0) 12 0.115626D+01 0.063054 0.145187 Vib (V=0) 13 0.111349D+01 0.046688 0.107503 Vib (V=0) 14 0.108735D+01 0.036371 0.083747 Vib (V=0) 15 0.107290D+01 0.030558 0.070361 Vib (V=0) 16 0.106777D+01 0.028477 0.065570 Vib (V=0) 17 0.105389D+01 0.022797 0.052492 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737452D+08 7.867734 18.116127 Rotational 0.637829D+06 5.804704 13.365825 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009304 -0.000004855 -0.000028156 2 6 0.000051088 0.000024261 0.000026807 3 6 -0.000080666 0.000009834 0.000003686 4 6 0.000016625 0.000026348 -0.000011752 5 6 -0.000028308 0.000018434 0.000019008 6 6 -0.000006819 -0.000001684 0.000013561 7 6 0.000043801 -0.000016870 -0.000029915 8 6 -0.000008644 -0.000013196 -0.000000079 9 1 0.000003559 -0.000011257 -0.000002010 10 1 -0.000003157 -0.000008792 0.000001144 11 1 0.000001086 -0.000005564 0.000000288 12 6 -0.000005377 0.000005085 -0.000002717 13 1 -0.000009040 0.000000666 -0.000000120 14 1 -0.000006928 -0.000005117 0.000003154 15 1 -0.000007457 0.000001941 -0.000000398 16 1 -0.000002667 0.000004256 0.000005113 17 1 0.000030192 -0.000002127 -0.000010605 18 1 0.000016702 -0.000015122 -0.000002053 19 8 0.000003828 -0.000021935 -0.000008773 20 6 0.000011734 -0.000009680 0.000007339 21 1 -0.000004139 -0.000000801 0.000000201 22 1 0.000001634 -0.000002355 -0.000004838 23 1 -0.000002012 -0.000009146 0.000013279 24 1 -0.000007036 0.000008711 -0.000006354 25 1 0.000002628 0.000010145 0.000000510 26 1 -0.000015387 0.000007259 0.000011537 27 1 -0.000004546 0.000011562 0.000002143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080666 RMS 0.000016406 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038659 RMS 0.000006693 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 --- 0.00133 0.00164 0.00252 0.00383 0.00589 Eigenvalues --- 0.01429 0.01901 0.02169 0.02741 0.03032 Eigenvalues --- 0.03508 0.03662 0.03878 0.03992 0.04153 Eigenvalues --- 0.04309 0.04322 0.04431 0.04444 0.04473 Eigenvalues --- 0.04543 0.04787 0.04881 0.05097 0.05638 Eigenvalues --- 0.05848 0.05999 0.06329 0.06469 0.07212 Eigenvalues --- 0.07489 0.08031 0.08648 0.09551 0.10328 Eigenvalues --- 0.11753 0.11895 0.12154 0.12462 0.14385 Eigenvalues --- 0.14521 0.14714 0.14899 0.15066 0.15838 Eigenvalues --- 0.17732 0.18313 0.19238 0.21290 0.21457 Eigenvalues --- 0.22079 0.23572 0.23945 0.24591 0.26327 Eigenvalues --- 0.27147 0.29416 0.30421 0.32796 0.32812 Eigenvalues --- 0.32983 0.32988 0.33166 0.33196 0.33292 Eigenvalues --- 0.33310 0.33442 0.33610 0.33719 0.33896 Eigenvalues --- 0.33994 0.34328 0.34381 0.34687 0.83850 Angle between quadratic step and forces= 74.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026656 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94201 0.00001 0.00000 0.00008 0.00008 2.94209 R2 2.91866 0.00000 0.00000 -0.00002 -0.00002 2.91865 R3 2.06066 0.00000 0.00000 -0.00000 -0.00000 2.06066 R4 2.06222 0.00001 0.00000 0.00002 0.00002 2.06224 R5 2.95587 -0.00004 0.00000 -0.00029 -0.00029 2.95558 R6 2.06262 0.00000 0.00000 0.00001 0.00001 2.06264 R7 2.06250 -0.00000 0.00000 -0.00000 -0.00000 2.06249 R8 2.89663 0.00001 0.00000 0.00008 0.00008 2.89670 R9 2.96916 0.00003 0.00000 0.00024 0.00024 2.96940 R10 2.86196 0.00002 0.00000 0.00007 0.00007 2.86202 R11 2.89808 -0.00001 0.00000 -0.00004 -0.00004 2.89803 R12 2.27922 -0.00002 0.00000 -0.00003 -0.00003 2.27919 R13 2.91007 0.00000 0.00000 0.00003 0.00003 2.91010 R14 2.06296 0.00003 0.00000 0.00008 0.00008 2.06304 R15 2.06378 -0.00002 0.00000 -0.00005 -0.00005 2.06373 R16 2.95455 0.00000 0.00000 -0.00002 -0.00002 2.95453 R17 2.06168 -0.00001 0.00000 -0.00001 -0.00001 2.06167 R18 2.90541 0.00000 0.00000 -0.00004 -0.00004 2.90537 R19 2.89939 -0.00000 0.00000 -0.00001 -0.00001 2.89937 R20 2.06080 -0.00000 0.00000 -0.00000 -0.00000 2.06080 R21 2.06452 0.00000 0.00000 0.00001 0.00001 2.06453 R22 2.06654 -0.00000 0.00000 0.00000 0.00000 2.06654 R23 2.06725 -0.00000 0.00000 0.00000 0.00000 2.06725 R24 2.06501 0.00000 0.00000 0.00001 0.00001 2.06502 R25 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R26 2.06370 -0.00000 0.00000 -0.00002 -0.00002 2.06368 R27 2.06342 -0.00000 0.00000 -0.00001 -0.00001 2.06341 R28 2.06493 0.00001 0.00000 0.00003 0.00003 2.06497 A1 1.79316 -0.00001 0.00000 -0.00005 -0.00005 1.79311 A2 1.94682 -0.00000 0.00000 -0.00010 -0.00010 1.94672 A3 1.96251 -0.00000 0.00000 -0.00006 -0.00006 1.96245 A4 1.95063 0.00001 0.00000 0.00018 0.00018 1.95081 A5 1.94597 0.00001 0.00000 0.00004 0.00004 1.94601 A6 1.86661 -0.00000 0.00000 -0.00001 -0.00001 1.86661 A7 1.82290 0.00001 0.00000 0.00004 0.00004 1.82295 A8 1.97146 -0.00001 0.00000 -0.00009 -0.00009 1.97137 A9 1.95326 -0.00000 0.00000 -0.00005 -0.00005 1.95321 A10 1.94382 0.00000 0.00000 0.00013 0.00013 1.94395 A11 1.90967 -0.00001 0.00000 0.00001 0.00001 1.90968 A12 1.86354 0.00000 0.00000 -0.00004 -0.00004 1.86351 A13 1.79572 -0.00000 0.00000 0.00003 0.00003 1.79574 A14 1.77843 0.00001 0.00000 0.00010 0.00010 1.77853 A15 2.00759 -0.00000 0.00000 0.00007 0.00007 2.00767 A16 1.75434 -0.00001 0.00000 -0.00010 -0.00010 1.75424 A17 1.99839 0.00001 0.00000 0.00001 0.00001 1.99840 A18 2.08737 -0.00000 0.00000 -0.00010 -0.00010 2.08727 A19 1.86015 0.00000 0.00000 -0.00000 -0.00000 1.86015 A20 2.21555 -0.00001 0.00000 -0.00003 -0.00003 2.21552 A21 2.20738 0.00001 0.00000 0.00004 0.00004 2.20741 A22 1.77832 -0.00000 0.00000 0.00001 0.00001 1.77833 A23 1.91021 0.00000 0.00000 -0.00000 -0.00000 1.91021 A24 1.93067 0.00000 0.00000 0.00012 0.00012 1.93079 A25 1.98263 -0.00000 0.00000 -0.00007 -0.00007 1.98255 A26 1.99060 -0.00000 0.00000 -0.00006 -0.00006 1.99055 A27 1.87017 0.00000 0.00000 0.00001 0.00001 1.87018 A28 1.85975 -0.00001 0.00000 0.00001 0.00001 1.85975 A29 1.79472 0.00000 0.00000 0.00005 0.00005 1.79477 A30 1.99604 0.00000 0.00000 -0.00001 -0.00001 1.99603 A31 1.79195 0.00001 0.00000 0.00001 0.00001 1.79196 A32 1.99362 -0.00000 0.00000 -0.00006 -0.00006 1.99356 A33 2.00467 -0.00001 0.00000 0.00002 0.00002 2.00469 A34 1.63694 -0.00001 0.00000 -0.00008 -0.00008 1.63686 A35 1.98006 0.00001 0.00000 0.00000 0.00000 1.98006 A36 1.99550 0.00000 0.00000 -0.00002 -0.00002 1.99549 A37 1.98904 0.00001 0.00000 0.00013 0.00013 1.98917 A38 1.98397 0.00000 0.00000 -0.00004 -0.00004 1.98393 A39 1.87495 -0.00001 0.00000 -0.00000 -0.00000 1.87495 A40 1.98628 0.00000 0.00000 0.00003 0.00003 1.98631 A41 1.92746 -0.00000 0.00000 -0.00003 -0.00003 1.92743 A42 1.92590 0.00001 0.00000 0.00005 0.00005 1.92595 A43 1.86831 -0.00000 0.00000 -0.00001 -0.00001 1.86830 A44 1.87934 -0.00001 0.00000 -0.00004 -0.00004 1.87930 A45 1.87198 -0.00000 0.00000 -0.00000 -0.00000 1.87198 A46 1.91838 -0.00000 0.00000 -0.00003 -0.00003 1.91835 A47 1.93036 0.00000 0.00000 0.00003 0.00003 1.93039 A48 1.98636 0.00000 0.00000 0.00001 0.00001 1.98637 A49 1.87108 0.00000 0.00000 -0.00000 -0.00000 1.87108 A50 1.87621 -0.00000 0.00000 -0.00001 -0.00001 1.87620 A51 1.87703 -0.00000 0.00000 -0.00000 -0.00000 1.87702 A52 1.94669 -0.00000 0.00000 -0.00001 -0.00001 1.94668 A53 1.92725 -0.00001 0.00000 -0.00003 -0.00003 1.92722 A54 1.94053 0.00002 0.00000 0.00010 0.00010 1.94064 A55 1.86838 0.00000 0.00000 -0.00002 -0.00002 1.86836 A56 1.89109 -0.00001 0.00000 0.00001 0.00001 1.89110 A57 1.88734 -0.00001 0.00000 -0.00006 -0.00006 1.88728 D1 -0.04466 -0.00000 0.00000 -0.00013 -0.00013 -0.04479 D2 2.07042 0.00000 0.00000 0.00002 0.00002 2.07043 D3 -2.10887 -0.00000 0.00000 -0.00013 -0.00013 -2.10900 D4 2.04736 0.00000 0.00000 0.00001 0.00001 2.04737 D5 -2.12074 0.00001 0.00000 0.00015 0.00015 -2.12059 D6 -0.01684 0.00001 0.00000 -0.00000 -0.00000 -0.01685 D7 -2.13890 -0.00000 0.00000 -0.00012 -0.00012 -2.13902 D8 -0.02382 0.00000 0.00000 0.00002 0.00002 -0.02379 D9 2.08008 -0.00000 0.00000 -0.00013 -0.00013 2.07995 D10 -1.23186 0.00000 0.00000 0.00009 0.00009 -1.23177 D11 0.64614 0.00001 0.00000 0.00012 0.00012 0.64627 D12 2.83132 0.00000 0.00000 0.00017 0.00017 2.83149 D13 2.96194 0.00000 0.00000 0.00015 0.00015 2.96209 D14 -1.44324 0.00001 0.00000 0.00018 0.00018 -1.44306 D15 0.74193 0.00001 0.00000 0.00023 0.00023 0.74216 D16 0.87379 -0.00000 0.00000 0.00001 0.00001 0.87380 D17 2.75179 0.00000 0.00000 0.00005 0.00005 2.75184 D18 -1.34622 -0.00000 0.00000 0.00010 0.00010 -1.34612 D19 1.24813 0.00000 0.00000 0.00007 0.00007 1.24821 D20 -0.56456 0.00001 0.00000 0.00014 0.00014 -0.56441 D21 -2.85007 0.00001 0.00000 0.00015 0.00015 -2.84992 D22 -0.88518 0.00000 0.00000 0.00008 0.00008 -0.88509 D23 -2.69787 0.00000 0.00000 0.00015 0.00015 -2.69771 D24 1.29981 0.00000 0.00000 0.00016 0.00016 1.29997 D25 -2.94133 -0.00000 0.00000 0.00004 0.00004 -2.94128 D26 1.52917 0.00000 0.00000 0.00011 0.00011 1.52928 D27 -0.75634 0.00000 0.00000 0.00012 0.00012 -0.75622 D28 -1.23974 -0.00000 0.00000 0.00008 0.00008 -1.23966 D29 1.88671 -0.00000 0.00000 0.00014 0.00014 1.88685 D30 0.59154 0.00000 0.00000 0.00016 0.00016 0.59171 D31 -2.56519 0.00000 0.00000 0.00023 0.00023 -2.56497 D32 2.85248 -0.00000 0.00000 -0.00004 -0.00004 2.85244 D33 -0.30426 -0.00000 0.00000 0.00003 0.00003 -0.30423 D34 0.91960 -0.00001 0.00000 -0.00010 -0.00010 0.91950 D35 2.98242 0.00000 0.00000 0.00001 0.00001 2.98243 D36 -1.14229 -0.00000 0.00000 -0.00001 -0.00001 -1.14229 D37 -0.92555 -0.00000 0.00000 -0.00013 -0.00013 -0.92568 D38 1.13727 0.00001 0.00000 -0.00002 -0.00002 1.13725 D39 -2.98744 0.00000 0.00000 -0.00003 -0.00003 -2.98747 D40 -3.12804 -0.00000 0.00000 0.00001 0.00001 -3.12802 D41 -1.06521 0.00000 0.00000 0.00012 0.00012 -1.06509 D42 1.09326 0.00000 0.00000 0.00011 0.00011 1.09337 D43 3.13097 0.00001 0.00000 0.00107 0.00107 3.13204 D44 -1.07698 0.00000 0.00000 0.00102 0.00102 -1.07596 D45 1.01805 0.00000 0.00000 0.00099 0.00099 1.01904 D46 -1.07705 0.00001 0.00000 0.00117 0.00117 -1.07588 D47 0.99818 0.00000 0.00000 0.00112 0.00112 0.99930 D48 3.09321 0.00000 0.00000 0.00109 0.00109 3.09430 D49 1.00530 0.00000 0.00000 0.00095 0.00095 1.00624 D50 3.08053 -0.00000 0.00000 0.00090 0.00090 3.08143 D51 -1.10763 -0.00000 0.00000 0.00087 0.00087 -1.10676 D52 0.01395 -0.00000 0.00000 -0.00014 -0.00014 0.01381 D53 -2.08989 -0.00000 0.00000 -0.00006 -0.00006 -2.08995 D54 2.13658 -0.00001 0.00000 -0.00014 -0.00014 2.13644 D55 -3.11259 -0.00000 0.00000 -0.00020 -0.00020 -3.11279 D56 1.06676 0.00000 0.00000 -0.00012 -0.00012 1.06663 D57 -0.98996 -0.00000 0.00000 -0.00020 -0.00020 -0.99016 D58 1.25635 0.00000 0.00000 0.00006 0.00006 1.25641 D59 -0.62362 -0.00001 0.00000 -0.00000 -0.00000 -0.62363 D60 -2.80538 -0.00000 0.00000 0.00000 0.00000 -2.80538 D61 -2.97438 0.00000 0.00000 0.00003 0.00003 -2.97435 D62 1.42883 -0.00000 0.00000 -0.00003 -0.00003 1.42880 D63 -0.75293 0.00000 0.00000 -0.00002 -0.00002 -0.75295 D64 -0.82432 -0.00000 0.00000 -0.00007 -0.00007 -0.82439 D65 -2.70430 -0.00001 0.00000 -0.00013 -0.00013 -2.70443 D66 1.39713 -0.00000 0.00000 -0.00012 -0.00012 1.39701 D67 -0.96681 0.00001 0.00000 0.00005 0.00005 -0.96676 D68 -3.02221 0.00000 0.00000 0.00004 0.00004 -3.02217 D69 1.10457 0.00000 0.00000 -0.00003 -0.00003 1.10454 D70 0.96235 0.00000 0.00000 0.00007 0.00007 0.96242 D71 -1.09305 -0.00000 0.00000 0.00007 0.00007 -1.09298 D72 3.03373 0.00000 0.00000 0.00000 0.00000 3.03373 D73 3.13684 0.00000 0.00000 0.00001 0.00001 3.13686 D74 1.08144 -0.00000 0.00000 0.00001 0.00001 1.08145 D75 -1.07496 0.00000 0.00000 -0.00006 -0.00006 -1.07502 D76 -0.82452 0.00000 0.00000 -0.00007 -0.00007 -0.82459 D77 1.27716 0.00000 0.00000 -0.00008 -0.00008 1.27708 D78 -2.93935 0.00000 0.00000 -0.00007 -0.00007 -2.93942 D79 1.02135 -0.00000 0.00000 -0.00009 -0.00009 1.02127 D80 3.12303 -0.00000 0.00000 -0.00010 -0.00010 3.12293 D81 -1.09347 -0.00000 0.00000 -0.00009 -0.00009 -1.09356 D82 -3.04748 0.00000 0.00000 -0.00005 -0.00005 -3.04753 D83 -0.94580 -0.00000 0.00000 -0.00006 -0.00006 -0.94586 D84 1.12088 -0.00000 0.00000 -0.00005 -0.00005 1.12083 D85 3.00257 -0.00000 0.00000 -0.00020 -0.00020 3.00236 D86 -1.21794 -0.00000 0.00000 -0.00020 -0.00020 -1.21814 D87 0.89725 -0.00000 0.00000 -0.00018 -0.00018 0.89707 D88 1.15062 0.00000 0.00000 -0.00007 -0.00007 1.15054 D89 -3.06989 0.00000 0.00000 -0.00007 -0.00007 -3.06996 D90 -0.95470 0.00001 0.00000 -0.00005 -0.00005 -0.95475 D91 -1.06671 -0.00000 0.00000 -0.00021 -0.00021 -1.06692 D92 0.99597 -0.00000 0.00000 -0.00021 -0.00021 0.99576 D93 3.11116 -0.00000 0.00000 -0.00018 -0.00018 3.11097 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001802 0.001800 NO RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-3.847020D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5569 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5445 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.564 -DE/DX = 0.0 ! ! R6 R(2,24) 1.0915 -DE/DX = 0.0 ! ! R7 R(2,25) 1.0914 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5329 -DE/DX = 0.0 ! ! R9 R(3,7) 1.5713 -DE/DX = 0.0 ! ! R10 R(3,20) 1.5145 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5336 -DE/DX = 0.0 ! ! R12 R(4,19) 1.2061 -DE/DX = 0.0 ! ! R13 R(5,6) 1.54 -DE/DX = 0.0 ! ! R14 R(5,17) 1.0917 -DE/DX = 0.0 ! ! R15 R(5,18) 1.0921 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5635 -DE/DX = 0.0 ! ! R17 R(6,16) 1.091 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5375 -DE/DX = 0.0 ! ! R19 R(7,12) 1.5343 -DE/DX = 0.0 ! ! R20 R(8,9) 1.0905 -DE/DX = 0.0 ! ! R21 R(8,10) 1.0925 -DE/DX = 0.0 ! ! R22 R(8,11) 1.0936 -DE/DX = 0.0 ! ! R23 R(12,13) 1.0939 -DE/DX = 0.0 ! ! R24 R(12,14) 1.0928 -DE/DX = 0.0 ! ! R25 R(12,15) 1.089 -DE/DX = 0.0 ! ! R26 R(20,21) 1.0921 -DE/DX = 0.0 ! ! R27 R(20,22) 1.0919 -DE/DX = 0.0 ! ! R28 R(20,23) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.7377 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.5391 -DE/DX = 0.0 ! ! A3 A(2,1,27) 112.4401 -DE/DX = 0.0 ! ! A4 A(6,1,26) 111.773 -DE/DX = 0.0 ! ! A5 A(6,1,27) 111.4982 -DE/DX = 0.0 ! ! A6 A(26,1,27) 106.9486 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.4473 -DE/DX = 0.0 ! ! A8 A(1,2,24) 112.9511 -DE/DX = 0.0 ! ! A9 A(1,2,25) 111.9107 -DE/DX = 0.0 ! ! A10 A(3,2,24) 111.3804 -DE/DX = 0.0 ! ! A11 A(3,2,25) 109.4164 -DE/DX = 0.0 ! ! A12 A(24,2,25) 106.7712 -DE/DX = 0.0 ! ! A13 A(2,3,4) 102.8886 -DE/DX = 0.0 ! ! A14 A(2,3,7) 101.9021 -DE/DX = 0.0 ! ! A15 A(2,3,20) 115.0308 -DE/DX = 0.0 ! ! A16 A(4,3,7) 100.5107 -DE/DX = 0.0 ! ! A17 A(4,3,20) 114.5 -DE/DX = 0.0 ! ! A18 A(7,3,20) 119.5916 -DE/DX = 0.0 ! ! A19 A(3,4,5) 106.5785 -DE/DX = 0.0 ! ! A20 A(3,4,19) 126.9398 -DE/DX = 0.0 ! ! A21 A(5,4,19) 126.4755 -DE/DX = 0.0 ! ! A22 A(4,5,6) 101.8907 -DE/DX = 0.0 ! ! A23 A(4,5,17) 109.447 -DE/DX = 0.0 ! ! A24 A(4,5,18) 110.626 -DE/DX = 0.0 ! ! A25 A(6,5,17) 113.592 -DE/DX = 0.0 ! ! A26 A(6,5,18) 114.0501 -DE/DX = 0.0 ! ! A27 A(17,5,18) 107.1534 -DE/DX = 0.0 ! ! A28 A(1,6,5) 106.556 -DE/DX = 0.0 ! ! A29 A(1,6,7) 102.8329 -DE/DX = 0.0 ! ! A30 A(1,6,16) 114.364 -DE/DX = 0.0 ! ! A31 A(5,6,7) 102.6715 -DE/DX = 0.0 ! ! A32 A(5,6,16) 114.2223 -DE/DX = 0.0 ! ! A33 A(7,6,16) 114.8602 -DE/DX = 0.0 ! ! A34 A(3,7,6) 93.7851 -DE/DX = 0.0 ! ! A35 A(3,7,8) 113.449 -DE/DX = 0.0 ! ! A36 A(3,7,12) 114.3329 -DE/DX = 0.0 ! ! A37 A(6,7,8) 113.9708 -DE/DX = 0.0 ! ! A38 A(6,7,12) 113.6709 -DE/DX = 0.0 ! ! A39 A(8,7,12) 107.4267 -DE/DX = 0.0 ! ! A40 A(7,8,9) 113.807 -DE/DX = 0.0 ! ! A41 A(7,8,10) 110.4336 -DE/DX = 0.0 ! ! A42 A(7,8,11) 110.349 -DE/DX = 0.0 ! ! A43 A(9,8,10) 107.0456 -DE/DX = 0.0 ! ! A44 A(9,8,11) 107.6757 -DE/DX = 0.0 ! ! A45 A(10,8,11) 107.2564 -DE/DX = 0.0 ! ! A46 A(7,12,13) 109.9133 -DE/DX = 0.0 ! ! A47 A(7,12,14) 110.6033 -DE/DX = 0.0 ! ! A48 A(7,12,15) 113.8105 -DE/DX = 0.0 ! ! A49 A(13,12,14) 107.2051 -DE/DX = 0.0 ! ! A50 A(13,12,15) 107.4985 -DE/DX = 0.0 ! ! A51 A(14,12,15) 107.5455 -DE/DX = 0.0 ! ! A52 A(3,20,21) 111.5364 -DE/DX = 0.0 ! ! A53 A(3,20,22) 110.4216 -DE/DX = 0.0 ! ! A54 A(3,20,23) 111.1905 -DE/DX = 0.0 ! ! A55 A(21,20,22) 107.0492 -DE/DX = 0.0 ! ! A56 A(21,20,23) 108.3518 -DE/DX = 0.0 ! ! A57 A(22,20,23) 108.133 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -2.5662 -DE/DX = 0.0 ! ! D2 D(6,1,2,24) 118.6271 -DE/DX = 0.0 ! ! D3 D(6,1,2,25) -120.837 -DE/DX = 0.0 ! ! D4 D(26,1,2,3) 117.3056 -DE/DX = 0.0 ! ! D5 D(26,1,2,24) -121.5011 -DE/DX = 0.0 ! ! D6 D(26,1,2,25) -0.9652 -DE/DX = 0.0 ! ! D7 D(27,1,2,3) -122.5567 -DE/DX = 0.0 ! ! D8 D(27,1,2,24) -1.3633 -DE/DX = 0.0 ! ! D9 D(27,1,2,25) 119.1725 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -70.5751 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 37.0285 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) 162.2325 -DE/DX = 0.0 ! ! D13 D(26,1,6,5) 169.7152 -DE/DX = 0.0 ! ! D14 D(26,1,6,7) -82.6811 -DE/DX = 0.0 ! ! D15 D(26,1,6,16) 42.5228 -DE/DX = 0.0 ! ! D16 D(27,1,6,5) 50.0651 -DE/DX = 0.0 ! ! D17 D(27,1,6,7) 157.6688 -DE/DX = 0.0 ! ! D18 D(27,1,6,16) -77.1273 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 71.5169 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) -32.3386 -DE/DX = 0.0 ! ! D21 D(1,2,3,20) -163.2883 -DE/DX = 0.0 ! ! D22 D(24,2,3,4) -50.7121 -DE/DX = 0.0 ! ! D23 D(24,2,3,7) -154.5676 -DE/DX = 0.0 ! ! D24 D(24,2,3,20) 74.4828 -DE/DX = 0.0 ! ! D25 D(25,2,3,4) -168.5232 -DE/DX = 0.0 ! ! D26 D(25,2,3,7) 87.6214 -DE/DX = 0.0 ! ! D27 D(25,2,3,20) -43.3283 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -71.0274 -DE/DX = 0.0 ! ! D29 D(2,3,4,19) 108.1085 -DE/DX = 0.0 ! ! D30 D(7,3,4,5) 33.9023 -DE/DX = 0.0 ! ! D31 D(7,3,4,19) -146.9618 -DE/DX = 0.0 ! ! D32 D(20,3,4,5) 163.4328 -DE/DX = 0.0 ! ! D33 D(20,3,4,19) -17.4313 -DE/DX = 0.0 ! ! D34 D(2,3,7,6) 52.6835 -DE/DX = 0.0 ! ! D35 D(2,3,7,8) 170.8807 -DE/DX = 0.0 ! ! D36 D(2,3,7,12) -65.4486 -DE/DX = 0.0 ! ! D37 D(4,3,7,6) -53.0374 -DE/DX = 0.0 ! ! D38 D(4,3,7,8) 65.1598 -DE/DX = 0.0 ! ! D39 D(4,3,7,12) -171.1695 -DE/DX = 0.0 ! ! D40 D(20,3,7,6) -179.2225 -DE/DX = 0.0 ! ! D41 D(20,3,7,8) -61.0253 -DE/DX = 0.0 ! ! D42 D(20,3,7,12) 62.6454 -DE/DX = 0.0 ! ! D43 D(2,3,20,21) 179.4525 -DE/DX = 0.0 ! ! D44 D(2,3,20,22) -61.6482 -DE/DX = 0.0 ! ! D45 D(2,3,20,23) 58.3865 -DE/DX = 0.0 ! ! D46 D(4,3,20,21) -61.6436 -DE/DX = 0.0 ! ! D47 D(4,3,20,22) 57.2558 -DE/DX = 0.0 ! ! D48 D(4,3,20,23) 177.2905 -DE/DX = 0.0 ! ! D49 D(7,3,20,21) 57.6536 -DE/DX = 0.0 ! ! D50 D(7,3,20,22) 176.5529 -DE/DX = 0.0 ! ! D51 D(7,3,20,23) -63.4124 -DE/DX = 0.0 ! ! D52 D(3,4,5,6) 0.7911 -DE/DX = 0.0 ! ! D53 D(3,4,5,17) -119.7453 -DE/DX = 0.0 ! ! D54 D(3,4,5,18) 122.4089 -DE/DX = 0.0 ! ! D55 D(19,4,5,6) -178.35 -DE/DX = 0.0 ! ! D56 D(19,4,5,17) 61.1135 -DE/DX = 0.0 ! ! D57 D(19,4,5,18) -56.7322 -DE/DX = 0.0 ! ! D58 D(4,5,6,1) 71.9872 -DE/DX = 0.0 ! ! D59 D(4,5,6,7) -35.7311 -DE/DX = 0.0 ! ! D60 D(4,5,6,16) -160.7363 -DE/DX = 0.0 ! ! D61 D(17,5,6,1) -170.4175 -DE/DX = 0.0 ! ! D62 D(17,5,6,7) 81.8642 -DE/DX = 0.0 ! ! D63 D(17,5,6,16) -43.141 -DE/DX = 0.0 ! ! D64 D(18,5,6,1) -47.2339 -DE/DX = 0.0 ! ! D65 D(18,5,6,7) -154.9523 -DE/DX = 0.0 ! ! D66 D(18,5,6,16) 80.0426 -DE/DX = 0.0 ! ! D67 D(1,6,7,3) -55.3915 -DE/DX = 0.0 ! ! D68 D(1,6,7,8) -173.1574 -DE/DX = 0.0 ! ! D69 D(1,6,7,12) 63.2857 -DE/DX = 0.0 ! ! D70 D(5,6,7,3) 55.1426 -DE/DX = 0.0 ! ! D71 D(5,6,7,8) -62.6233 -DE/DX = 0.0 ! ! D72 D(5,6,7,12) 173.8198 -DE/DX = 0.0 ! ! D73 D(16,6,7,3) 179.7287 -DE/DX = 0.0 ! ! D74 D(16,6,7,8) 61.9627 -DE/DX = 0.0 ! ! D75 D(16,6,7,12) -61.5942 -DE/DX = 0.0 ! ! D76 D(3,7,8,9) -47.2456 -DE/DX = 0.0 ! ! D77 D(3,7,8,10) 73.1711 -DE/DX = 0.0 ! ! D78 D(3,7,8,11) -168.4164 -DE/DX = 0.0 ! ! D79 D(6,7,8,9) 58.5142 -DE/DX = 0.0 ! ! D80 D(6,7,8,10) 178.9309 -DE/DX = 0.0 ! ! D81 D(6,7,8,11) -62.6566 -DE/DX = 0.0 ! ! D82 D(12,7,8,9) -174.6104 -DE/DX = 0.0 ! ! D83 D(12,7,8,10) -54.1937 -DE/DX = 0.0 ! ! D84 D(12,7,8,11) 64.2188 -DE/DX = 0.0 ! ! D85 D(3,7,12,13) 172.0227 -DE/DX = 0.0 ! ! D86 D(3,7,12,14) -69.7943 -DE/DX = 0.0 ! ! D87 D(3,7,12,15) 51.3984 -DE/DX = 0.0 ! ! D88 D(6,7,12,13) 65.9213 -DE/DX = 0.0 ! ! D89 D(6,7,12,14) -175.8957 -DE/DX = 0.0 ! ! D90 D(6,7,12,15) -54.703 -DE/DX = 0.0 ! ! D91 D(8,7,12,13) -61.13 -DE/DX = 0.0 ! ! D92 D(8,7,12,14) 57.053 -DE/DX = 0.0 ! ! D93 D(8,7,12,15) 178.2456 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.128652D+01 0.327001D+01 0.109076D+02 x -0.294683D+00 -0.749009D+00 -0.249842D+01 y -0.100749D+01 -0.256078D+01 -0.854183D+01 z -0.743823D+00 -0.189061D+01 -0.630639D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.113042D+03 0.167510D+02 0.186380D+02 aniso 0.784853D+01 0.116303D+01 0.129405D+01 xx 0.108869D+03 0.161327D+02 0.179501D+02 yx 0.612393D+00 0.907473D-01 0.100970D+00 yy 0.116209D+03 0.172203D+02 0.191602D+02 zx 0.142829D+01 0.211651D+00 0.235493D+00 zy 0.197315D+01 0.292391D+00 0.325329D+00 zz 0.114047D+03 0.169000D+02 0.188038D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05534398 0.01068651 0.11668960 6 -0.75217492 2.28909796 -1.60919145 6 1.83564254 3.19781407 -2.71128049 6 2.52238018 1.08680847 -4.57205705 6 3.22092798 -1.22838451 -2.97494785 6 2.82752277 -0.23128133 -0.26948744 6 3.69940598 2.58360234 -0.48304083 6 6.49806361 2.90126128 -1.19577306 1 7.00553443 2.01836147 -2.98738426 1 6.98004656 4.90284144 -1.34948659 1 7.70911218 2.08980712 0.26897070 6 3.23520791 4.13191025 1.92397293 1 4.41866834 3.41652007 3.46057433 1 3.74999190 6.10946613 1.62642668 1 1.28354182 4.09012178 2.57518344 1 3.79133824 -1.32916144 1.18524521 1 5.16810777 -1.77824277 -3.37738210 1 2.02155975 -2.83579271 -3.46171862 8 2.49128297 1.20332986 -6.84808490 6 1.81138230 5.82296647 -3.85092172 1 3.67212478 6.35503489 -4.56745238 1 0.50346034 5.90392751 -5.44480907 1 1.22143612 7.23354426 -2.46304966 1 -2.07370978 1.78620210 -3.11087665 1 -1.62047597 3.82575548 -0.54212856 1 -0.53399879 0.37948303 2.08676871 1 -1.03840484 -1.71861231 -0.42726070 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.128652D+01 0.327001D+01 0.109076D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.128652D+01 0.327001D+01 0.109076D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.113042D+03 0.167510D+02 0.186380D+02 aniso 0.784853D+01 0.116303D+01 0.129405D+01 xx 0.108571D+03 0.160886D+02 0.179010D+02 yx 0.356210D+00 0.527849D-01 0.587311D-01 yy 0.113068D+03 0.167549D+02 0.186424D+02 zx 0.651488D+00 0.965405D-01 0.107416D+00 zy 0.338365D+00 0.501405D-01 0.557889D-01 zz 0.117486D+03 0.174096D+02 0.193708D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C10H16O1\ESSELMAN\21-Ma y-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C10H16O camphor\\0,1\C,-0.0418143362,-0.0484853703,-0.0 245646632\C,-0.0520708144,-0.0285305346,1.5321160236\C,1.4600574729,-0 .0214786674,1.9322079382\C,1.9099579699,1.3913324826,1.5434696757\C,1. 9344889364,1.4365383033,0.0107365254\C,1.4652718129,0.0164416495,-0.35 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MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 2 hours 17 minutes 20.7 seconds. Elapsed time: 0 days 0 hours 8 minutes 38.5 seconds. File lengths (MBytes): RWF= 337 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Wed May 21 16:04:40 2025.