Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556355/Gau-13589.inp" -scrdir="/scratch/webmo-13362/556355/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 13590. 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 24-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- C10H18O borneol --------------- 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 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 C 6 B6 5 A5 1 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 6 B9 5 A8 1 D7 0 H 6 B10 5 A9 1 D8 0 H 5 B11 1 A10 2 D9 0 H 4 B12 3 A11 2 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 2 A13 1 D12 0 O 3 B15 2 A14 1 D13 0 H 16 B16 3 A15 2 D14 0 C 2 B17 1 A16 5 D15 0 H 18 B18 2 A17 1 D16 0 H 18 B19 2 A18 1 D17 0 H 18 B20 2 A19 1 D18 0 C 1 B21 2 A20 3 D19 0 H 22 B22 1 A21 2 D20 0 H 22 B23 1 A22 2 D21 0 H 22 B24 1 A23 2 D22 0 C 1 B25 2 A24 3 D23 0 H 26 B26 1 A25 2 D24 0 H 26 B27 1 A26 2 D25 0 H 26 B28 1 A27 2 D26 0 Variables: B1 1.55205 B2 1.55083 B3 1.5422 B4 1.54747 B5 1.54474 B6 1.54097 B7 1.11455 B8 1.1141 B9 1.11519 B10 1.11525 B11 1.11625 B12 1.11505 B13 1.11493 B14 1.11662 B15 1.40756 B16 0.94214 B17 1.52829 B18 1.11314 B19 1.11313 B20 1.1135 B21 1.54325 B22 1.11345 B23 1.11374 B24 1.11002 B25 1.54317 B26 1.11376 B27 1.1135 B28 1.11005 A1 102.60194 A2 103.01139 A3 91.27948 A4 103.72916 A5 102.40568 A6 111.42459 A7 112.58119 A8 111.26301 A9 112.2879 A10 114.84446 A11 111.49819 A12 113.27309 A13 111.79188 A14 112.36005 A15 107.40508 A16 116.10333 A17 111.33456 A18 111.32601 A19 110.49622 A20 115.79616 A21 110.8659 A22 110.36985 A23 115.42982 A24 115.76817 A25 110.36656 A26 110.84578 A27 115.41587 D1 -37.31987 D2 55.92929 D3 55.65475 D4 -35.59553 D5 118.30147 D6 -122.99146 D7 83.95573 D8 -156.4095 D9 179.87024 D10 120.06206 D11 -119.68682 D12 82.85279 D13 -157.57598 D14 -169.4491 D15 179.91575 D16 -60.54404 D17 59.8332 D18 179.60706 D19 173.50415 D20 71.3151 D21 -169.58767 D22 -49.36892 D23 -61.67065 D24 169.54743 D25 -71.35649 D26 49.31 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5521 estimate D2E/DX2 ! ! R2 R(1,5) 1.5475 estimate D2E/DX2 ! ! R3 R(1,22) 1.5433 estimate D2E/DX2 ! ! R4 R(1,26) 1.5432 estimate D2E/DX2 ! ! R5 R(2,3) 1.5508 estimate D2E/DX2 ! ! R6 R(2,7) 1.5485 estimate D2E/DX2 ! ! R7 R(2,18) 1.5283 estimate D2E/DX2 ! ! R8 R(3,4) 1.5422 estimate D2E/DX2 ! ! R9 R(3,15) 1.1166 estimate D2E/DX2 ! ! R10 R(3,16) 1.4076 estimate D2E/DX2 ! ! R11 R(4,5) 1.545 estimate D2E/DX2 ! ! R12 R(4,13) 1.115 estimate D2E/DX2 ! ! R13 R(4,14) 1.1149 estimate D2E/DX2 ! ! R14 R(5,6) 1.5447 estimate D2E/DX2 ! ! R15 R(5,12) 1.1163 estimate D2E/DX2 ! ! R16 R(6,7) 1.541 estimate D2E/DX2 ! ! R17 R(6,10) 1.1152 estimate D2E/DX2 ! ! R18 R(6,11) 1.1153 estimate D2E/DX2 ! ! R19 R(7,8) 1.1145 estimate D2E/DX2 ! ! R20 R(7,9) 1.1141 estimate D2E/DX2 ! ! R21 R(16,17) 0.9421 estimate D2E/DX2 ! ! R22 R(18,19) 1.1131 estimate D2E/DX2 ! ! R23 R(18,20) 1.1131 estimate D2E/DX2 ! ! R24 R(18,21) 1.1135 estimate D2E/DX2 ! ! R25 R(22,23) 1.1134 estimate D2E/DX2 ! ! R26 R(22,24) 1.1137 estimate D2E/DX2 ! ! R27 R(22,25) 1.11 estimate D2E/DX2 ! ! R28 R(26,27) 1.1138 estimate D2E/DX2 ! ! R29 R(26,28) 1.1135 estimate D2E/DX2 ! ! R30 R(26,29) 1.11 estimate D2E/DX2 ! ! A1 A(2,1,5) 91.2795 estimate D2E/DX2 ! ! A2 A(2,1,22) 115.7962 estimate D2E/DX2 ! ! A3 A(2,1,26) 115.7682 estimate D2E/DX2 ! ! A4 A(5,1,22) 114.0138 estimate D2E/DX2 ! ! A5 A(5,1,26) 114.0425 estimate D2E/DX2 ! ! A6 A(22,1,26) 105.8938 estimate D2E/DX2 ! ! A7 A(1,2,3) 102.6019 estimate D2E/DX2 ! ! A8 A(1,2,7) 102.8614 estimate D2E/DX2 ! ! A9 A(1,2,18) 116.1033 estimate D2E/DX2 ! ! A10 A(3,2,7) 107.7701 estimate D2E/DX2 ! ! A11 A(3,2,18) 113.1969 estimate D2E/DX2 ! ! A12 A(7,2,18) 113.2014 estimate D2E/DX2 ! ! A13 A(2,3,4) 103.0114 estimate D2E/DX2 ! ! A14 A(2,3,15) 111.7919 estimate D2E/DX2 ! ! A15 A(2,3,16) 112.3601 estimate D2E/DX2 ! ! A16 A(4,3,15) 111.7851 estimate D2E/DX2 ! ! A17 A(4,3,16) 111.6149 estimate D2E/DX2 ! ! A18 A(15,3,16) 106.4128 estimate D2E/DX2 ! ! A19 A(3,4,5) 102.1205 estimate D2E/DX2 ! ! A20 A(3,4,13) 111.4982 estimate D2E/DX2 ! ! A21 A(3,4,14) 113.2731 estimate D2E/DX2 ! ! A22 A(5,4,13) 111.149 estimate D2E/DX2 ! ! A23 A(5,4,14) 112.2978 estimate D2E/DX2 ! ! A24 A(13,4,14) 106.6069 estimate D2E/DX2 ! ! A25 A(1,5,4) 103.9528 estimate D2E/DX2 ! ! A26 A(1,5,6) 103.7292 estimate D2E/DX2 ! ! A27 A(1,5,12) 114.8445 estimate D2E/DX2 ! ! A28 A(4,5,6) 106.7038 estimate D2E/DX2 ! ! A29 A(4,5,12) 113.2974 estimate D2E/DX2 ! ! A30 A(6,5,12) 113.3265 estimate D2E/DX2 ! ! A31 A(5,6,7) 102.4057 estimate D2E/DX2 ! ! A32 A(5,6,10) 111.263 estimate D2E/DX2 ! ! A33 A(5,6,11) 112.2879 estimate D2E/DX2 ! ! A34 A(7,6,10) 111.7765 estimate D2E/DX2 ! ! A35 A(7,6,11) 112.4227 estimate D2E/DX2 ! ! A36 A(10,6,11) 106.7887 estimate D2E/DX2 ! ! A37 A(2,7,6) 102.7989 estimate D2E/DX2 ! ! A38 A(2,7,8) 111.3022 estimate D2E/DX2 ! ! A39 A(2,7,9) 113.0799 estimate D2E/DX2 ! ! A40 A(6,7,8) 111.4246 estimate D2E/DX2 ! ! A41 A(6,7,9) 112.5812 estimate D2E/DX2 ! ! A42 A(8,7,9) 105.8189 estimate D2E/DX2 ! ! A43 A(3,16,17) 107.4051 estimate D2E/DX2 ! ! A44 A(2,18,19) 111.3346 estimate D2E/DX2 ! ! A45 A(2,18,20) 111.326 estimate D2E/DX2 ! ! A46 A(2,18,21) 110.4962 estimate D2E/DX2 ! ! A47 A(19,18,20) 107.8469 estimate D2E/DX2 ! ! A48 A(19,18,21) 107.8707 estimate D2E/DX2 ! ! A49 A(20,18,21) 107.8155 estimate D2E/DX2 ! ! A50 A(1,22,23) 110.8659 estimate D2E/DX2 ! ! A51 A(1,22,24) 110.3699 estimate D2E/DX2 ! ! A52 A(1,22,25) 115.4298 estimate D2E/DX2 ! ! A53 A(23,22,24) 107.5781 estimate D2E/DX2 ! ! A54 A(23,22,25) 106.1224 estimate D2E/DX2 ! ! A55 A(24,22,25) 106.0602 estimate D2E/DX2 ! ! A56 A(1,26,27) 110.3666 estimate D2E/DX2 ! ! A57 A(1,26,28) 110.8458 estimate D2E/DX2 ! ! A58 A(1,26,29) 115.4159 estimate D2E/DX2 ! ! A59 A(27,26,28) 107.5891 estimate D2E/DX2 ! ! A60 A(27,26,29) 106.0839 estimate D2E/DX2 ! ! A61 A(28,26,29) 106.1286 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 55.9293 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -55.8989 estimate D2E/DX2 ! ! D3 D(5,1,2,18) 179.9157 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 173.5042 estimate D2E/DX2 ! ! D5 D(22,1,2,7) 61.676 estimate D2E/DX2 ! ! D6 D(22,1,2,18) -62.5094 estimate D2E/DX2 ! ! D7 D(26,1,2,3) -61.6706 estimate D2E/DX2 ! ! D8 D(26,1,2,7) -173.4988 estimate D2E/DX2 ! ! D9 D(26,1,2,18) 62.3158 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -55.7881 estimate D2E/DX2 ! ! D11 D(2,1,5,6) 55.6547 estimate D2E/DX2 ! ! D12 D(2,1,5,12) 179.8702 estimate D2E/DX2 ! ! D13 D(22,1,5,4) -174.8972 estimate D2E/DX2 ! ! D14 D(22,1,5,6) -63.4544 estimate D2E/DX2 ! ! D15 D(22,1,5,12) 60.7611 estimate D2E/DX2 ! ! D16 D(26,1,5,4) 63.2972 estimate D2E/DX2 ! ! D17 D(26,1,5,6) 174.7401 estimate D2E/DX2 ! ! D18 D(26,1,5,12) -61.0444 estimate D2E/DX2 ! ! D19 D(2,1,22,23) 71.3151 estimate D2E/DX2 ! ! D20 D(2,1,22,24) -169.5877 estimate D2E/DX2 ! ! D21 D(2,1,22,25) -49.3689 estimate D2E/DX2 ! ! D22 D(5,1,22,23) 175.3484 estimate D2E/DX2 ! ! D23 D(5,1,22,24) -65.5544 estimate D2E/DX2 ! ! D24 D(5,1,22,25) 54.6643 estimate D2E/DX2 ! ! D25 D(26,1,22,23) -58.4518 estimate D2E/DX2 ! ! D26 D(26,1,22,24) 60.6454 estimate D2E/DX2 ! ! D27 D(26,1,22,25) -179.1358 estimate D2E/DX2 ! ! D28 D(2,1,26,27) 169.5474 estimate D2E/DX2 ! ! D29 D(2,1,26,28) -71.3565 estimate D2E/DX2 ! ! D30 D(2,1,26,29) 49.31 estimate D2E/DX2 ! ! D31 D(5,1,26,27) 65.5129 estimate D2E/DX2 ! ! D32 D(5,1,26,28) -175.391 estimate D2E/DX2 ! ! D33 D(5,1,26,29) -54.7245 estimate D2E/DX2 ! ! D34 D(22,1,26,27) -60.6694 estimate D2E/DX2 ! ! D35 D(22,1,26,28) 58.4266 estimate D2E/DX2 ! ! D36 D(22,1,26,29) 179.0931 estimate D2E/DX2 ! ! D37 D(1,2,3,4) -37.3199 estimate D2E/DX2 ! ! D38 D(1,2,3,15) 82.8528 estimate D2E/DX2 ! ! D39 D(1,2,3,16) -157.576 estimate D2E/DX2 ! ! D40 D(7,2,3,4) 70.8096 estimate D2E/DX2 ! ! D41 D(7,2,3,15) -169.0178 estimate D2E/DX2 ! ! D42 D(7,2,3,16) -49.4466 estimate D2E/DX2 ! ! D43 D(18,2,3,4) -163.2155 estimate D2E/DX2 ! ! D44 D(18,2,3,15) -43.0429 estimate D2E/DX2 ! ! D45 D(18,2,3,16) 76.5283 estimate D2E/DX2 ! ! D46 D(1,2,7,6) 37.0593 estimate D2E/DX2 ! ! D47 D(1,2,7,8) -82.323 estimate D2E/DX2 ! ! D48 D(1,2,7,9) 158.7168 estimate D2E/DX2 ! ! D49 D(3,2,7,6) -70.8902 estimate D2E/DX2 ! ! D50 D(3,2,7,8) 169.7275 estimate D2E/DX2 ! ! D51 D(3,2,7,9) 50.7673 estimate D2E/DX2 ! ! D52 D(18,2,7,6) 163.1376 estimate D2E/DX2 ! ! D53 D(18,2,7,8) 43.7553 estimate D2E/DX2 ! ! D54 D(18,2,7,9) -75.2049 estimate D2E/DX2 ! ! D55 D(1,2,18,19) -60.544 estimate D2E/DX2 ! ! D56 D(1,2,18,20) 59.8332 estimate D2E/DX2 ! ! D57 D(1,2,18,21) 179.6071 estimate D2E/DX2 ! ! D58 D(3,2,18,19) 57.7694 estimate D2E/DX2 ! ! D59 D(3,2,18,20) 178.1467 estimate D2E/DX2 ! ! D60 D(3,2,18,21) -62.0795 estimate D2E/DX2 ! ! D61 D(7,2,18,19) -179.2099 estimate D2E/DX2 ! ! D62 D(7,2,18,20) -58.8327 estimate D2E/DX2 ! ! D63 D(7,2,18,21) 60.9412 estimate D2E/DX2 ! ! D64 D(2,3,4,5) 1.2982 estimate D2E/DX2 ! ! D65 D(2,3,4,13) 120.0621 estimate D2E/DX2 ! ! D66 D(2,3,4,14) -119.6868 estimate D2E/DX2 ! ! D67 D(15,3,4,5) -118.8791 estimate D2E/DX2 ! ! D68 D(15,3,4,13) -0.1153 estimate D2E/DX2 ! ! D69 D(15,3,4,14) 120.1359 estimate D2E/DX2 ! ! D70 D(16,3,4,5) 122.0648 estimate D2E/DX2 ! ! D71 D(16,3,4,13) -119.1713 estimate D2E/DX2 ! ! D72 D(16,3,4,14) 1.0798 estimate D2E/DX2 ! ! D73 D(2,3,16,17) -169.4491 estimate D2E/DX2 ! ! D74 D(4,3,16,17) 75.4095 estimate D2E/DX2 ! ! D75 D(15,3,16,17) -46.79 estimate D2E/DX2 ! ! D76 D(3,4,5,1) 35.4106 estimate D2E/DX2 ! ! D77 D(3,4,5,6) -73.8508 estimate D2E/DX2 ! ! D78 D(3,4,5,12) 160.7453 estimate D2E/DX2 ! ! D79 D(13,4,5,1) -83.6003 estimate D2E/DX2 ! ! D80 D(13,4,5,6) 167.1383 estimate D2E/DX2 ! ! D81 D(13,4,5,12) 41.7343 estimate D2E/DX2 ! ! D82 D(14,4,5,1) 157.0689 estimate D2E/DX2 ! ! D83 D(14,4,5,6) 47.8075 estimate D2E/DX2 ! ! D84 D(14,4,5,12) -77.5965 estimate D2E/DX2 ! ! D85 D(1,5,6,7) -35.5955 estimate D2E/DX2 ! ! D86 D(1,5,6,10) 83.9557 estimate D2E/DX2 ! ! D87 D(1,5,6,11) -156.4095 estimate D2E/DX2 ! ! D88 D(4,5,6,7) 73.8229 estimate D2E/DX2 ! ! D89 D(4,5,6,10) -166.6258 estimate D2E/DX2 ! ! D90 D(4,5,6,11) -46.9911 estimate D2E/DX2 ! ! D91 D(12,5,6,7) -160.7908 estimate D2E/DX2 ! ! D92 D(12,5,6,10) -41.2395 estimate D2E/DX2 ! ! D93 D(12,5,6,11) 78.3952 estimate D2E/DX2 ! ! D94 D(5,6,7,2) -0.9957 estimate D2E/DX2 ! ! D95 D(5,6,7,8) 118.3015 estimate D2E/DX2 ! ! D96 D(5,6,7,9) -122.9915 estimate D2E/DX2 ! ! D97 D(10,6,7,2) -120.1872 estimate D2E/DX2 ! ! D98 D(10,6,7,8) -0.89 estimate D2E/DX2 ! ! D99 D(10,6,7,9) 117.817 estimate D2E/DX2 ! ! D100 D(11,6,7,2) 119.7251 estimate D2E/DX2 ! ! D101 D(11,6,7,8) -120.9777 estimate D2E/DX2 ! ! D102 D(11,6,7,9) -2.2706 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= 174 maximum allowed number of steps= 174. 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 1.552052 3 6 0 1.513465 0.000000 1.890405 4 6 0 2.113031 -0.910974 0.799984 5 6 0 0.866700 -1.281521 -0.034554 6 6 0 0.056322 -2.294884 0.803655 7 6 0 -0.561335 -1.401436 1.896743 8 1 0 -1.674898 -1.413900 1.851633 9 1 0 -0.295257 -1.737684 2.925024 10 1 0 -0.726620 -2.795301 0.187033 11 1 0 0.698139 -3.102773 1.226952 12 1 0 1.114805 -1.652469 -1.057716 13 1 0 2.864531 -0.367336 0.181086 14 1 0 2.629105 -1.809559 1.211415 15 1 0 1.946155 1.028771 1.854953 16 8 0 1.773505 -0.496553 3.181540 17 1 0 2.677338 -0.315549 3.376345 18 6 0 -0.767169 1.137955 2.224484 19 1 0 -0.347267 2.130196 1.944796 20 1 0 -1.841871 1.128351 1.934680 21 1 0 -0.712290 1.043755 3.332631 22 6 0 -1.380542 -0.157192 -0.671578 23 1 0 -1.990938 0.765266 -0.544063 24 1 0 -1.261983 -0.333612 -1.764851 25 1 0 -2.003121 -0.993790 -0.291258 26 6 0 0.659475 1.223276 -0.670863 27 1 0 0.780038 1.047727 -1.764077 28 1 0 0.029519 2.132579 -0.543540 29 1 0 1.667104 1.490312 -0.289306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552052 0.000000 3 C 2.421613 1.550825 0.000000 4 C 2.436133 2.420822 1.542197 0.000000 5 C 1.547469 2.216029 2.401264 1.545024 0.000000 6 C 2.432185 2.414490 2.927590 2.478966 1.544737 7 C 2.424201 1.548526 2.503769 2.931836 2.404905 8 H 2.869310 2.212271 3.488019 3.963244 3.167798 9 H 3.415038 2.234228 2.713200 3.316488 3.212060 10 H 2.894247 3.194520 3.966505 3.462660 2.208913 11 H 3.408813 3.196918 3.275992 2.643521 2.221884 12 H 2.256592 3.283951 3.403088 2.235469 1.116252 13 H 2.893659 3.196876 2.209544 1.115046 2.207615 14 H 3.413828 3.209787 2.231633 1.114928 2.222011 15 H 2.878670 2.222080 1.116623 2.214366 3.173785 16 O 3.676150 2.459088 1.407556 2.441072 3.432453 17 H 4.320580 3.255112 1.913684 2.703814 3.980671 18 C 2.613775 1.528285 2.570572 3.810887 3.691429 19 H 2.905265 2.193759 2.828961 4.075828 4.126907 20 H 2.899768 2.193643 3.540257 4.592127 4.125740 21 H 3.564156 2.183402 2.850162 4.268220 4.386120 22 C 1.543251 2.622048 3.868300 3.865066 2.592299 23 H 2.201243 2.990512 4.335102 4.632364 3.551765 24 H 2.195130 3.564512 4.601664 4.278135 2.902370 25 H 2.254981 2.897913 4.256013 4.259151 2.895610 26 C 1.543169 2.621577 2.964085 2.971740 2.592652 27 H 2.195030 3.564113 3.871807 3.491101 2.902440 28 H 2.200954 2.990028 3.560067 3.925467 3.551903 29 H 2.254765 2.896699 2.644953 2.674242 2.896309 6 7 8 9 10 6 C 0.000000 7 C 1.540970 0.000000 8 H 2.207150 1.114546 0.000000 9 H 2.221325 1.114102 1.777755 0.000000 10 H 1.115185 2.212077 2.361862 2.966685 0.000000 11 H 1.115255 2.220234 2.978896 2.394525 1.790505 12 H 2.235573 3.406066 4.037780 4.225844 2.499262 13 H 3.462524 3.968551 4.948983 4.403556 4.334906 14 H 2.649721 3.288639 4.369310 3.390209 3.644439 15 H 3.965271 3.492157 4.367914 3.717829 4.954716 16 O 3.440501 2.814426 3.808105 2.426104 4.527907 17 H 4.172076 3.722549 4.740578 3.326030 5.282784 18 C 3.805427 2.568714 2.734036 2.997125 4.429825 19 H 4.587638 3.538440 3.785749 3.990495 5.243487 20 H 4.074419 2.835672 2.549082 3.403961 4.437691 21 H 4.258285 2.839634 3.026555 2.841912 4.963199 22 C 2.968269 2.969093 2.834176 4.075701 2.850342 23 H 3.920731 3.563130 3.253921 4.601593 3.848459 24 H 3.490235 3.877941 3.796904 4.990081 3.186907 25 H 2.670765 2.651842 2.208213 3.716806 2.259128 26 C 3.862052 3.869379 4.332087 4.754913 4.336613 27 H 4.276688 4.604268 5.015942 5.558996 4.565710 28 H 4.627967 4.335129 4.606452 5.207240 5.038797 29 H 4.256394 4.255227 4.918032 4.960114 4.931865 11 12 13 14 15 11 H 0.000000 12 H 2.738010 0.000000 13 H 3.642761 2.499548 0.000000 14 H 2.324064 2.732534 1.788019 0.000000 15 H 4.361374 4.045224 2.365239 2.989428 0.000000 16 O 3.430628 4.443121 3.195271 2.517425 2.028856 17 H 4.038036 4.887716 3.201156 2.630839 2.157883 18 C 4.596299 4.701184 4.430645 4.609645 2.740548 19 H 5.384435 5.045918 4.434409 4.991824 2.545779 20 H 4.985473 5.042750 5.240457 5.398524 3.790173 21 H 4.859721 5.466539 4.971625 4.879127 3.041559 22 C 4.074528 2.934572 4.334955 4.727923 4.342439 23 H 5.032827 3.969246 5.038274 5.572811 4.617945 24 H 4.523407 2.808655 4.562447 5.116361 5.025059 25 H 3.748276 3.277617 4.930475 4.937714 4.928869 26 C 4.724182 2.937157 2.849234 4.076825 2.841324 27 H 5.116601 2.811062 3.182950 4.520695 3.802310 28 H 5.566920 3.970996 3.848629 5.037675 3.262614 29 H 4.932986 3.282158 2.259635 3.750567 2.211048 16 17 18 19 20 16 O 0.000000 17 H 0.942139 0.000000 18 C 3.169006 3.912044 0.000000 19 H 3.595417 4.144785 1.113142 0.000000 20 H 4.155228 4.958477 1.113132 1.799343 0.000000 21 H 2.928234 3.652287 1.113496 1.799911 1.799271 22 C 4.990961 5.733860 3.231224 3.625633 2.942452 23 H 5.444570 6.191168 3.049814 3.280108 2.509626 24 H 5.805818 6.476918 4.280788 4.546267 4.019968 25 H 5.154655 5.984815 3.521487 4.183429 3.079657 26 C 4.363472 4.776991 3.228874 2.945795 3.613115 27 H 5.275500 5.646433 4.279090 4.024711 4.534503 28 H 4.881602 5.326328 3.047285 2.516702 3.263763 29 H 4.000715 4.209359 3.516957 3.075444 4.170136 21 22 23 24 25 21 H 0.000000 22 C 4.233500 0.000000 23 H 4.091608 1.113450 0.000000 24 H 5.308825 1.113745 1.797006 0.000000 25 H 4.353206 1.110020 1.777171 1.776682 0.000000 26 C 4.235791 2.463202 2.692683 2.704203 3.485527 27 H 5.310696 2.704347 3.040810 2.465349 3.752727 28 H 4.093961 2.692158 2.439629 3.040012 3.737573 29 H 4.356530 3.485477 3.737896 3.752797 4.431852 26 27 28 29 26 C 0.000000 27 H 1.113764 0.000000 28 H 1.113502 1.797191 0.000000 29 H 1.110050 1.776997 1.777309 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.085815 -0.010027 0.292248 2 6 0 -0.157750 0.637052 -0.373860 3 6 0 -1.280228 0.353645 0.658023 4 6 0 -0.929553 -1.056749 1.173957 5 6 0 0.364665 -1.375504 0.392615 6 6 0 -0.057689 -1.674902 -1.062785 7 6 0 -0.403896 -0.273476 -1.601982 8 1 0 0.256124 0.009256 -2.454419 9 1 0 -1.446031 -0.210109 -1.990778 10 1 0 0.774775 -2.145052 -1.636893 11 1 0 -0.922615 -2.376923 -1.116305 12 1 0 0.969263 -2.192382 0.854341 13 1 0 -0.745571 -1.055523 2.273719 14 1 0 -1.732729 -1.806866 0.986080 15 1 0 -1.285470 1.106977 1.482226 16 8 0 -2.562259 0.389695 0.078099 17 1 0 -3.189877 0.373914 0.780574 18 6 0 -0.032954 2.116431 -0.736514 19 1 0 0.157241 2.739940 0.165788 20 1 0 0.801847 2.288719 -1.452396 21 1 0 -0.970922 2.481602 -1.212686 22 6 0 2.368462 -0.038734 -0.565431 23 1 0 2.797740 0.983172 -0.671254 24 1 0 3.141772 -0.680323 -0.085032 25 1 0 2.243384 -0.428876 -1.597074 26 6 0 1.501771 0.582953 1.654865 27 1 0 2.274084 -0.058420 2.137197 28 1 0 1.939524 1.598892 1.527869 29 1 0 0.683672 0.690304 2.397428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4903541 1.1021041 1.0453877 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 714.7008384861 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 201 RedAO= T EigKep= 1.31D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.106659464 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13442 -10.22637 -10.18957 -10.18373 -10.17808 Alpha occ. eigenvalues -- -10.17615 -10.17479 -10.17219 -10.17139 -10.16881 Alpha occ. eigenvalues -- -10.16831 -1.02273 -0.87136 -0.75257 -0.74256 Alpha occ. eigenvalues -- -0.73066 -0.66788 -0.65255 -0.62503 -0.59369 Alpha occ. eigenvalues -- -0.53708 -0.51006 -0.49587 -0.46892 -0.46071 Alpha occ. eigenvalues -- -0.43476 -0.42933 -0.40384 -0.39775 -0.38857 Alpha occ. eigenvalues -- -0.38031 -0.37395 -0.36755 -0.36101 -0.34781 Alpha occ. eigenvalues -- -0.33658 -0.32011 -0.31893 -0.30942 -0.30553 Alpha occ. eigenvalues -- -0.28055 -0.27778 -0.25172 Alpha virt. eigenvalues -- 0.06335 0.08775 0.10406 0.11269 0.11459 Alpha virt. eigenvalues -- 0.13445 0.14190 0.14546 0.15899 0.16495 Alpha virt. eigenvalues -- 0.16853 0.17370 0.18710 0.19048 0.20029 Alpha virt. eigenvalues -- 0.20552 0.20767 0.22168 0.22382 0.24029 Alpha virt. eigenvalues -- 0.24348 0.24864 0.26518 0.27368 0.27726 Alpha virt. eigenvalues -- 0.28766 0.30185 0.32056 0.33946 0.35612 Alpha virt. eigenvalues -- 0.50792 0.51546 0.52080 0.52423 0.53429 Alpha virt. eigenvalues -- 0.55340 0.57479 0.58690 0.61779 0.63256 Alpha virt. eigenvalues -- 0.65200 0.65708 0.67031 0.67945 0.68538 Alpha virt. eigenvalues -- 0.70995 0.72617 0.73663 0.74697 0.76331 Alpha virt. eigenvalues -- 0.78385 0.80982 0.83383 0.83898 0.85199 Alpha virt. eigenvalues -- 0.85582 0.86269 0.87790 0.88494 0.89204 Alpha virt. eigenvalues -- 0.89543 0.89998 0.90399 0.91088 0.92026 Alpha virt. eigenvalues -- 0.93446 0.94250 0.94800 0.95804 0.96227 Alpha virt. eigenvalues -- 0.97348 0.97822 0.98737 1.00415 1.01056 Alpha virt. eigenvalues -- 1.01421 1.03256 1.04351 1.08370 1.17406 Alpha virt. eigenvalues -- 1.27248 1.28457 1.32541 1.33730 1.36166 Alpha virt. eigenvalues -- 1.41000 1.41488 1.46219 1.51387 1.60088 Alpha virt. eigenvalues -- 1.62156 1.62975 1.66487 1.70730 1.72071 Alpha virt. eigenvalues -- 1.74489 1.76135 1.76775 1.79223 1.81208 Alpha virt. eigenvalues -- 1.82822 1.84404 1.87247 1.88043 1.89237 Alpha virt. eigenvalues -- 1.93413 1.94849 1.98029 1.99292 2.00279 Alpha virt. eigenvalues -- 2.03957 2.06665 2.08108 2.08780 2.10613 Alpha virt. eigenvalues -- 2.13827 2.14906 2.15949 2.17602 2.18790 Alpha virt. eigenvalues -- 2.21388 2.23314 2.25344 2.28495 2.29445 Alpha virt. eigenvalues -- 2.33290 2.36264 2.37467 2.39066 2.41526 Alpha virt. eigenvalues -- 2.43030 2.44219 2.48050 2.51960 2.57008 Alpha virt. eigenvalues -- 2.58160 2.58572 2.68686 2.71600 2.74063 Alpha virt. eigenvalues -- 2.78974 2.82521 2.84052 2.84390 2.88633 Alpha virt. eigenvalues -- 2.91263 3.02790 3.90061 4.14642 4.28664 Alpha virt. eigenvalues -- 4.29824 4.30442 4.33936 4.41753 4.60687 Alpha virt. eigenvalues -- 4.67414 4.79744 4.90984 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914363 0.352029 -0.064259 -0.047090 0.365953 -0.059161 2 C 0.352029 4.905560 0.392540 -0.080658 -0.027510 -0.065905 3 C -0.064259 0.392540 4.857051 0.323702 -0.062800 -0.016681 4 C -0.047090 -0.080658 0.323702 5.257395 0.357259 -0.037474 5 C 0.365953 -0.027510 -0.062800 0.357259 4.997191 0.384052 6 C -0.059161 -0.065905 -0.016681 -0.037474 0.384052 5.097734 7 C -0.062548 0.385826 -0.034176 -0.021499 -0.071291 0.340573 8 H -0.003223 -0.035545 0.004924 -0.000266 0.002012 -0.032491 9 H 0.005440 -0.024267 -0.012454 0.001485 0.001615 -0.026200 10 H -0.001827 0.001427 0.000057 0.004790 -0.032367 0.362648 11 H 0.004609 0.001229 0.000642 -0.010016 -0.029545 0.363875 12 H -0.036935 0.006294 0.006074 -0.036695 0.352345 -0.040134 13 H -0.004007 0.003653 -0.023794 0.340102 -0.027398 0.005285 14 H 0.004852 -0.000456 -0.026914 0.351807 -0.023178 -0.009674 15 H -0.000364 -0.046261 0.367601 -0.056085 0.003785 -0.000197 16 O 0.002193 -0.043146 0.228061 -0.052764 0.002171 0.001399 17 H -0.000311 0.006827 -0.020758 -0.002125 0.000052 -0.000114 18 C -0.044901 0.362429 -0.051707 0.009357 0.005414 0.007363 19 H -0.006340 -0.027016 -0.005178 -0.000076 0.000247 -0.000257 20 H -0.006675 -0.025973 0.004963 -0.000248 0.000282 -0.000029 21 H 0.005128 -0.027480 -0.005146 0.000118 -0.000230 -0.000064 22 C 0.373298 -0.040954 0.005277 0.005245 -0.047197 -0.005720 23 H -0.028511 -0.005196 -0.000011 -0.000166 0.004865 0.000093 24 H -0.028760 0.004542 -0.000111 -0.000003 -0.004952 -0.000519 25 H -0.025264 -0.005459 0.000044 0.000041 -0.004891 0.001791 26 C 0.368671 -0.044322 -0.007899 -0.006094 -0.048793 0.005405 27 H -0.028472 0.004561 0.000138 -0.000423 -0.005110 -0.000022 28 H -0.028862 -0.004969 -0.000316 0.000057 0.004905 -0.000168 29 H -0.026764 -0.005821 0.002579 0.001379 -0.004550 0.000044 7 8 9 10 11 12 1 C -0.062548 -0.003223 0.005440 -0.001827 0.004609 -0.036935 2 C 0.385826 -0.035545 -0.024267 0.001427 0.001229 0.006294 3 C -0.034176 0.004924 -0.012454 0.000057 0.000642 0.006074 4 C -0.021499 -0.000266 0.001485 0.004790 -0.010016 -0.036695 5 C -0.071291 0.002012 0.001615 -0.032367 -0.029545 0.352345 6 C 0.340573 -0.032491 -0.026200 0.362648 0.363875 -0.040134 7 C 5.137965 0.363997 0.361560 -0.030137 -0.028694 0.006496 8 H 0.363997 0.616243 -0.036627 -0.013159 0.004063 -0.000188 9 H 0.361560 -0.036627 0.559658 0.003693 -0.007584 -0.000111 10 H -0.030137 -0.013159 0.003693 0.613767 -0.036518 -0.003624 11 H -0.028694 0.004063 -0.007584 -0.036518 0.598958 0.001031 12 H 0.006496 -0.000188 -0.000111 -0.003624 0.001031 0.650153 13 H 0.000072 0.000017 -0.000025 -0.000206 0.000196 -0.004269 14 H 0.000757 0.000021 0.000010 0.000202 0.006390 0.000508 15 H 0.006311 -0.000127 0.000417 0.000020 0.000014 -0.000252 16 O -0.005933 0.000242 0.011407 -0.000001 0.000344 -0.000088 17 H 0.000396 -0.000001 -0.000417 0.000000 -0.000001 0.000003 18 C -0.057758 -0.004781 0.000354 -0.000160 -0.000130 -0.000265 19 H 0.005259 0.000031 -0.000125 0.000005 0.000004 -0.000001 20 H -0.004926 0.004392 -0.000236 -0.000021 0.000002 -0.000000 21 H -0.003800 -0.000363 0.002241 0.000001 -0.000005 0.000005 22 C -0.010574 0.000415 0.000243 0.001414 0.000198 -0.002173 23 H -0.000279 0.000177 -0.000009 -0.000037 -0.000001 -0.000087 24 H 0.000187 -0.000048 -0.000001 0.000241 -0.000012 0.002970 25 H 0.002588 0.002232 -0.000045 0.001716 -0.000030 -0.000120 26 C 0.006300 -0.000018 -0.000133 -0.000022 -0.000142 -0.002199 27 H -0.000129 -0.000001 0.000003 -0.000005 -0.000001 0.002807 28 H -0.000001 -0.000003 -0.000001 0.000000 0.000003 -0.000089 29 H 0.000061 -0.000000 -0.000001 -0.000001 -0.000000 -0.000184 13 14 15 16 17 18 1 C -0.004007 0.004852 -0.000364 0.002193 -0.000311 -0.044901 2 C 0.003653 -0.000456 -0.046261 -0.043146 0.006827 0.362429 3 C -0.023794 -0.026914 0.367601 0.228061 -0.020758 -0.051707 4 C 0.340102 0.351807 -0.056085 -0.052764 -0.002125 0.009357 5 C -0.027398 -0.023178 0.003785 0.002171 0.000052 0.005414 6 C 0.005285 -0.009674 -0.000197 0.001399 -0.000114 0.007363 7 C 0.000072 0.000757 0.006311 -0.005933 0.000396 -0.057758 8 H 0.000017 0.000021 -0.000127 0.000242 -0.000001 -0.004781 9 H -0.000025 0.000010 0.000417 0.011407 -0.000417 0.000354 10 H -0.000206 0.000202 0.000020 -0.000001 0.000000 -0.000160 11 H 0.000196 0.006390 0.000014 0.000344 -0.000001 -0.000130 12 H -0.004269 0.000508 -0.000252 -0.000088 0.000003 -0.000265 13 H 0.621446 -0.034290 -0.008989 0.003387 0.000108 -0.000213 14 H -0.034290 0.587991 0.004509 0.001169 0.001535 -0.000154 15 H -0.008989 0.004509 0.675285 -0.043923 -0.006768 -0.008975 16 O 0.003387 0.001169 -0.043923 8.288217 0.237724 0.001509 17 H 0.000108 0.001535 -0.006768 0.237724 0.390820 -0.000141 18 C -0.000213 -0.000154 -0.008975 0.001509 -0.000141 5.177029 19 H -0.000019 0.000002 0.005253 -0.000145 -0.000010 0.359190 20 H 0.000005 0.000004 -0.000012 -0.000043 0.000009 0.362748 21 H -0.000005 -0.000003 -0.000033 0.004593 -0.000246 0.365763 22 C -0.000006 -0.000143 -0.000115 -0.000042 0.000003 -0.003561 23 H 0.000000 0.000003 -0.000006 -0.000000 0.000000 0.001805 24 H -0.000012 -0.000000 0.000001 0.000000 -0.000000 0.000012 25 H -0.000001 -0.000001 -0.000001 -0.000000 0.000000 -0.000143 26 C 0.001283 0.000195 0.000464 0.000156 0.000009 -0.003658 27 H 0.000268 -0.000010 -0.000019 -0.000001 -0.000001 -0.000006 28 H -0.000036 -0.000000 0.000213 -0.000003 0.000000 0.001568 29 H 0.002120 -0.000022 0.002952 -0.000019 0.000005 -0.000128 19 20 21 22 23 24 1 C -0.006340 -0.006675 0.005128 0.373298 -0.028511 -0.028760 2 C -0.027016 -0.025973 -0.027480 -0.040954 -0.005196 0.004542 3 C -0.005178 0.004963 -0.005146 0.005277 -0.000011 -0.000111 4 C -0.000076 -0.000248 0.000118 0.005245 -0.000166 -0.000003 5 C 0.000247 0.000282 -0.000230 -0.047197 0.004865 -0.004952 6 C -0.000257 -0.000029 -0.000064 -0.005720 0.000093 -0.000519 7 C 0.005259 -0.004926 -0.003800 -0.010574 -0.000279 0.000187 8 H 0.000031 0.004392 -0.000363 0.000415 0.000177 -0.000048 9 H -0.000125 -0.000236 0.002241 0.000243 -0.000009 -0.000001 10 H 0.000005 -0.000021 0.000001 0.001414 -0.000037 0.000241 11 H 0.000004 0.000002 -0.000005 0.000198 -0.000001 -0.000012 12 H -0.000001 -0.000000 0.000005 -0.002173 -0.000087 0.002970 13 H -0.000019 0.000005 -0.000005 -0.000006 0.000000 -0.000012 14 H 0.000002 0.000004 -0.000003 -0.000143 0.000003 -0.000000 15 H 0.005253 -0.000012 -0.000033 -0.000115 -0.000006 0.000001 16 O -0.000145 -0.000043 0.004593 -0.000042 -0.000000 0.000000 17 H -0.000010 0.000009 -0.000246 0.000003 0.000000 -0.000000 18 C 0.359190 0.362748 0.365763 -0.003561 0.001805 0.000012 19 H 0.594393 -0.030942 -0.029977 -0.000180 0.000143 -0.000014 20 H -0.030942 0.586946 -0.030599 0.002162 0.002370 -0.000063 21 H -0.029977 -0.030599 0.567142 -0.000018 -0.000071 0.000002 22 C -0.000180 0.002162 -0.000018 5.168419 0.363867 0.365271 23 H 0.000143 0.002370 -0.000071 0.363867 0.583745 -0.030907 24 H -0.000014 -0.000063 0.000002 0.365271 -0.030907 0.584752 25 H 0.000019 0.000158 -0.000015 0.364182 -0.031233 -0.031160 26 C 0.002205 -0.000170 -0.000020 -0.069194 -0.005292 -0.004449 27 H -0.000057 -0.000017 0.000002 -0.004394 -0.000304 0.004372 28 H 0.002345 0.000168 -0.000078 -0.005184 0.004773 -0.000296 29 H 0.000135 0.000016 -0.000013 0.005273 0.000004 -0.000009 25 26 27 28 29 1 C -0.025264 0.368671 -0.028472 -0.028862 -0.026764 2 C -0.005459 -0.044322 0.004561 -0.004969 -0.005821 3 C 0.000044 -0.007899 0.000138 -0.000316 0.002579 4 C 0.000041 -0.006094 -0.000423 0.000057 0.001379 5 C -0.004891 -0.048793 -0.005110 0.004905 -0.004550 6 C 0.001791 0.005405 -0.000022 -0.000168 0.000044 7 C 0.002588 0.006300 -0.000129 -0.000001 0.000061 8 H 0.002232 -0.000018 -0.000001 -0.000003 -0.000000 9 H -0.000045 -0.000133 0.000003 -0.000001 -0.000001 10 H 0.001716 -0.000022 -0.000005 0.000000 -0.000001 11 H -0.000030 -0.000142 -0.000001 0.000003 -0.000000 12 H -0.000120 -0.002199 0.002807 -0.000089 -0.000184 13 H -0.000001 0.001283 0.000268 -0.000036 0.002120 14 H -0.000001 0.000195 -0.000010 -0.000000 -0.000022 15 H -0.000001 0.000464 -0.000019 0.000213 0.002952 16 O -0.000000 0.000156 -0.000001 -0.000003 -0.000019 17 H 0.000000 0.000009 -0.000001 0.000000 0.000005 18 C -0.000143 -0.003658 -0.000006 0.001568 -0.000128 19 H 0.000019 0.002205 -0.000057 0.002345 0.000135 20 H 0.000158 -0.000170 -0.000017 0.000168 0.000016 21 H -0.000015 -0.000020 0.000002 -0.000078 -0.000013 22 C 0.364182 -0.069194 -0.004394 -0.005184 0.005273 23 H -0.031233 -0.005292 -0.000304 0.004773 0.000004 24 H -0.031160 -0.004449 0.004372 -0.000296 -0.000009 25 H 0.574432 0.005249 -0.000021 0.000009 -0.000173 26 C 0.005249 5.178376 0.364508 0.364519 0.362487 27 H -0.000021 0.364508 0.584590 -0.030818 -0.030995 28 H 0.000009 0.364519 -0.030818 0.582098 -0.031415 29 H -0.000173 0.362487 -0.030995 -0.031415 0.581868 Mulliken charges: 1 1 C 0.107740 2 C 0.084020 3 C 0.138552 4 C -0.301055 5 C -0.092333 6 C -0.275457 7 C -0.286605 8 H 0.128075 9 H 0.160112 10 H 0.128105 11 H 0.131120 12 H 0.098725 13 H 0.125326 14 H 0.134890 15 H 0.105304 16 O -0.636463 17 H 0.393399 18 C -0.477859 19 H 0.131104 20 H 0.135730 21 H 0.153171 22 C -0.465813 23 H 0.140266 24 H 0.138966 25 H 0.146095 26 C -0.467421 27 H 0.139557 28 H 0.141580 29 H 0.141169 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.107740 2 C 0.084020 3 C 0.243856 4 C -0.040838 5 C 0.006392 6 C -0.016232 7 C 0.001581 16 O -0.243064 18 C -0.057854 22 C -0.040486 26 C -0.045115 Electronic spatial extent (au): = 1547.9149 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0255 Y= -0.0745 Z= 1.3564 Tot= 1.3587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.7710 YY= -70.9017 ZZ= -68.5562 XY= 0.2575 XZ= -4.5905 YZ= 0.7885 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3053 YY= -1.8254 ZZ= 0.5201 XY= 0.2575 XZ= -4.5905 YZ= 0.7885 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.5996 YYY= 1.0446 ZZZ= 1.1237 XYY= -3.6859 XXY= -0.4546 XXZ= 14.1781 XZZ= -8.1365 YZZ= 1.5425 YYZ= 1.2258 XYZ= -2.5382 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -818.7104 YYYY= -642.6429 ZZZZ= -563.0045 XXXY= -10.4527 XXXZ= -46.0549 YYYX= -1.0239 YYYZ= 3.1234 ZZZX= -10.2228 ZZZY= 0.5216 XXYY= -247.7438 XXZZ= -227.7697 YYZZ= -200.6965 XXYZ= 3.6756 YYXZ= -0.9090 ZZXY= -6.7852 N-N= 7.147008384861D+02 E-N=-2.512880499239D+03 KE= 4.624726708663D+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 0.003812472 -0.002840686 -0.006262756 2 6 -0.014265563 0.018705703 0.019338303 3 6 0.011495673 0.007044942 -0.001501501 4 6 0.014203810 0.000153397 -0.018944166 5 6 0.011837314 -0.018601620 -0.023342072 6 6 -0.002945245 -0.018285721 -0.007553844 7 6 -0.009222280 -0.006264984 0.015076695 8 1 0.011639963 0.002859013 0.000276233 9 1 -0.000785244 0.007276286 -0.011897039 10 1 0.008743851 0.004413656 0.006605185 11 1 -0.006147683 0.009102866 -0.006078438 12 1 -0.002436386 0.003325055 0.010413343 13 1 -0.006839960 -0.005909173 0.005750237 14 1 -0.007657387 0.010817453 -0.001411150 15 1 -0.008476863 -0.007102263 -0.005591354 16 8 -0.031674709 -0.008775376 0.012192108 17 1 0.025975689 0.004360021 0.006120313 18 6 -0.003810849 0.006471587 0.006696849 19 1 -0.004154977 -0.008396140 0.003292844 20 1 0.009966842 0.000162020 0.003212659 21 1 -0.000633737 0.001799858 -0.010714228 22 6 -0.012386075 -0.002076026 -0.003320741 23 1 0.006634927 -0.007735840 -0.002333474 24 1 0.000005365 0.003386714 0.010034664 25 1 0.008259990 0.007213569 -0.001628388 26 6 0.006409421 0.010890585 -0.004272975 27 1 -0.002903990 0.001585747 0.010005176 28 1 0.004866992 -0.009017675 -0.002290428 29 1 -0.009511362 -0.004562970 -0.001872056 ------------------------------------------------------------------- Cartesian Forces: Max 0.031674709 RMS 0.009672400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027022580 RMS 0.004703219 Search for a local minimum. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00297 0.00392 0.00654 Eigenvalues --- 0.01592 0.01796 0.02233 0.02668 0.02865 Eigenvalues --- 0.03518 0.03561 0.04143 0.04298 0.04367 Eigenvalues --- 0.04546 0.04956 0.04958 0.05013 0.05103 Eigenvalues --- 0.05280 0.05442 0.05444 0.05483 0.05578 Eigenvalues --- 0.05662 0.05915 0.06021 0.06623 0.06657 Eigenvalues --- 0.06718 0.06800 0.07574 0.07899 0.08835 Eigenvalues --- 0.09117 0.10268 0.11009 0.11653 0.13491 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17109 0.21505 0.23412 0.24996 0.25403 Eigenvalues --- 0.25745 0.27857 0.27965 0.28176 0.28233 Eigenvalues --- 0.28240 0.29582 0.31909 0.31947 0.32050 Eigenvalues --- 0.32057 0.32072 0.32084 0.32123 0.32170 Eigenvalues --- 0.32205 0.32207 0.32232 0.32233 0.32237 Eigenvalues --- 0.32270 0.32271 0.32595 0.32598 0.44391 Eigenvalues --- 0.59500 RFO step: Lambda=-1.59844222D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02979427 RMS(Int)= 0.00054287 Iteration 2 RMS(Cart)= 0.00058535 RMS(Int)= 0.00028606 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00028606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93295 0.01101 0.00000 0.03931 0.03967 2.97263 R2 2.92429 0.00693 0.00000 0.02351 0.02321 2.94751 R3 2.91632 -0.00353 0.00000 -0.01182 -0.01182 2.90450 R4 2.91617 -0.00204 0.00000 -0.00685 -0.00685 2.90932 R5 2.93064 -0.00129 0.00000 -0.00439 -0.00459 2.92604 R6 2.92629 -0.00033 0.00000 -0.00019 -0.00021 2.92608 R7 2.88804 0.00044 0.00000 0.00140 0.00140 2.88944 R8 2.91433 0.01295 0.00000 0.04431 0.04425 2.95858 R9 2.11011 -0.00965 0.00000 -0.02880 -0.02880 2.08131 R10 2.65990 0.01730 0.00000 0.03762 0.03762 2.69752 R11 2.91967 0.00003 0.00000 0.00062 0.00080 2.92047 R12 2.10713 -0.01068 0.00000 -0.03173 -0.03173 2.07541 R13 2.10691 -0.01278 0.00000 -0.03795 -0.03795 2.06895 R14 2.91913 0.00201 0.00000 0.00490 0.00493 2.92405 R15 2.10941 -0.01119 0.00000 -0.03336 -0.03336 2.07605 R16 2.91201 0.01255 0.00000 0.03979 0.03979 2.95181 R17 2.10739 -0.01177 0.00000 -0.03498 -0.03498 2.07242 R18 2.10753 -0.01244 0.00000 -0.03697 -0.03697 2.07056 R19 2.10619 -0.01167 0.00000 -0.03462 -0.03462 2.07157 R20 2.10535 -0.01336 0.00000 -0.03958 -0.03958 2.06577 R21 1.78038 0.02702 0.00000 0.04423 0.04423 1.82461 R22 2.10353 -0.00988 0.00000 -0.02917 -0.02917 2.07436 R23 2.10351 -0.01046 0.00000 -0.03089 -0.03089 2.07263 R24 2.10420 -0.01085 0.00000 -0.03206 -0.03206 2.07215 R25 2.10412 -0.01031 0.00000 -0.03048 -0.03048 2.07364 R26 2.10467 -0.01039 0.00000 -0.03072 -0.03072 2.07395 R27 2.09763 -0.01063 0.00000 -0.03108 -0.03108 2.06655 R28 2.10471 -0.01039 0.00000 -0.03072 -0.03072 2.07398 R29 2.10421 -0.01038 0.00000 -0.03068 -0.03068 2.07354 R30 2.09769 -0.01037 0.00000 -0.03034 -0.03034 2.06735 A1 1.59313 0.00426 0.00000 0.04151 0.04164 1.63476 A2 2.02102 -0.00237 0.00000 -0.01821 -0.01837 2.00265 A3 2.02054 -0.00172 0.00000 -0.01178 -0.01188 2.00866 A4 1.98992 -0.00169 0.00000 -0.00848 -0.00825 1.98166 A5 1.99042 -0.00169 0.00000 -0.00588 -0.00594 1.98447 A6 1.84820 0.00279 0.00000 0.00435 0.00412 1.85231 A7 1.79074 -0.00222 0.00000 -0.01780 -0.01838 1.77236 A8 1.79527 -0.00286 0.00000 -0.01986 -0.02047 1.77480 A9 2.02639 0.00347 0.00000 0.03476 0.03470 2.06108 A10 1.88094 -0.00140 0.00000 -0.02739 -0.02781 1.85313 A11 1.97566 0.00027 0.00000 0.00528 0.00566 1.98132 A12 1.97574 0.00194 0.00000 0.01690 0.01699 1.99272 A13 1.79789 0.00120 0.00000 0.01047 0.01057 1.80846 A14 1.95114 -0.00254 0.00000 -0.04406 -0.04435 1.90679 A15 1.96105 -0.00638 0.00000 -0.04684 -0.04683 1.91422 A16 1.95102 -0.00190 0.00000 -0.01657 -0.01738 1.93364 A17 1.94805 0.00618 0.00000 0.05423 0.05421 2.00226 A18 1.85725 0.00322 0.00000 0.03998 0.03842 1.89567 A19 1.78234 0.00195 0.00000 0.02034 0.02006 1.80239 A20 1.94601 0.00096 0.00000 0.01373 0.01332 1.95933 A21 1.97699 -0.00344 0.00000 -0.03938 -0.03914 1.93785 A22 1.93992 0.00079 0.00000 0.00775 0.00763 1.94755 A23 1.95997 -0.00119 0.00000 -0.00838 -0.00849 1.95148 A24 1.86064 0.00094 0.00000 0.00631 0.00641 1.86705 A25 1.81432 -0.00332 0.00000 -0.03620 -0.03630 1.77801 A26 1.81042 -0.00174 0.00000 -0.01885 -0.01911 1.79131 A27 2.00441 0.00205 0.00000 0.01802 0.01835 2.02276 A28 1.86233 0.00026 0.00000 0.00410 0.00346 1.86580 A29 1.97741 0.00154 0.00000 0.01528 0.01526 1.99268 A30 1.97792 0.00062 0.00000 0.01121 0.01117 1.98909 A31 1.78732 0.00023 0.00000 0.00978 0.00974 1.79705 A32 1.94191 0.00042 0.00000 0.00583 0.00586 1.94777 A33 1.95979 -0.00136 0.00000 -0.01956 -0.01971 1.94009 A34 1.95087 0.00071 0.00000 0.00691 0.00674 1.95761 A35 1.96215 0.00027 0.00000 0.00238 0.00250 1.96465 A36 1.86381 -0.00024 0.00000 -0.00482 -0.00484 1.85897 A37 1.79418 0.00280 0.00000 0.02165 0.02176 1.81594 A38 1.94259 -0.00189 0.00000 -0.02135 -0.02175 1.92084 A39 1.97362 -0.00328 0.00000 -0.03083 -0.03090 1.94272 A40 1.94473 -0.00010 0.00000 0.00833 0.00858 1.95331 A41 1.96491 0.00081 0.00000 0.00973 0.00984 1.97475 A42 1.84689 0.00151 0.00000 0.01147 0.01087 1.85776 A43 1.87457 0.00148 0.00000 0.00840 0.00840 1.88297 A44 1.94315 0.00113 0.00000 0.00667 0.00666 1.94981 A45 1.94301 0.00019 0.00000 0.00159 0.00158 1.94459 A46 1.92852 0.00076 0.00000 0.00357 0.00357 1.93209 A47 1.88228 -0.00049 0.00000 -0.00140 -0.00141 1.88087 A48 1.88270 -0.00113 0.00000 -0.00737 -0.00738 1.87532 A49 1.88174 -0.00058 0.00000 -0.00377 -0.00377 1.87796 A50 1.93497 0.00024 0.00000 0.00087 0.00087 1.93585 A51 1.92632 -0.00097 0.00000 -0.00707 -0.00711 1.91921 A52 2.01463 -0.00382 0.00000 -0.01962 -0.01964 1.99499 A53 1.87759 -0.00024 0.00000 -0.00557 -0.00559 1.87200 A54 1.85218 0.00237 0.00000 0.01629 0.01632 1.86850 A55 1.85110 0.00279 0.00000 0.01689 0.01684 1.86794 A56 1.92626 -0.00050 0.00000 -0.00415 -0.00417 1.92209 A57 1.93462 0.00014 0.00000 0.00008 0.00008 1.93470 A58 2.01439 -0.00326 0.00000 -0.01648 -0.01648 1.99791 A59 1.87778 -0.00042 0.00000 -0.00649 -0.00651 1.87127 A60 1.85151 0.00227 0.00000 0.01434 0.01432 1.86583 A61 1.85229 0.00205 0.00000 0.01403 0.01405 1.86634 D1 0.97615 -0.00128 0.00000 -0.01531 -0.01530 0.96085 D2 -0.97562 0.00193 0.00000 0.02679 0.02656 -0.94906 D3 3.14012 -0.00050 0.00000 -0.00098 -0.00100 3.13912 D4 3.02822 -0.00149 0.00000 -0.00696 -0.00705 3.02117 D5 1.07645 0.00172 0.00000 0.03514 0.03481 1.11126 D6 -1.09099 -0.00071 0.00000 0.00737 0.00724 -1.08375 D7 -1.07636 -0.00124 0.00000 -0.02840 -0.02827 -1.10462 D8 -3.02813 0.00197 0.00000 0.01370 0.01359 -3.01453 D9 1.08762 -0.00046 0.00000 -0.01407 -0.01397 1.07364 D10 -0.97369 0.00049 0.00000 0.00167 0.00134 -0.97234 D11 0.97136 -0.00105 0.00000 -0.01373 -0.01363 0.95773 D12 3.13933 -0.00029 0.00000 -0.00230 -0.00238 3.13694 D13 -3.05253 0.00140 0.00000 0.00286 0.00258 -3.04996 D14 -1.10749 -0.00015 0.00000 -0.01254 -0.01240 -1.11989 D15 1.06048 0.00061 0.00000 -0.00111 -0.00115 1.05933 D16 1.10475 0.00032 0.00000 0.00847 0.00825 1.11299 D17 3.04979 -0.00123 0.00000 -0.00693 -0.00673 3.04306 D18 -1.06543 -0.00047 0.00000 0.00450 0.00452 -1.06090 D19 1.24468 -0.00115 0.00000 -0.01575 -0.01578 1.22891 D20 -2.95986 -0.00191 0.00000 -0.02667 -0.02670 -2.98656 D21 -0.86165 -0.00170 0.00000 -0.02377 -0.02376 -0.88541 D22 3.06041 0.00180 0.00000 0.02052 0.02055 3.08095 D23 -1.14414 0.00103 0.00000 0.00960 0.00963 -1.13451 D24 0.95407 0.00125 0.00000 0.01251 0.01256 0.96663 D25 -1.02018 0.00060 0.00000 0.01049 0.01046 -1.00972 D26 1.05846 -0.00017 0.00000 -0.00043 -0.00046 1.05800 D27 -3.12651 0.00005 0.00000 0.00247 0.00247 -3.12404 D28 2.95916 0.00219 0.00000 0.03032 0.03034 2.98950 D29 -1.24541 0.00144 0.00000 0.01961 0.01965 -1.22576 D30 0.86062 0.00190 0.00000 0.02631 0.02633 0.88695 D31 1.14342 -0.00113 0.00000 -0.01127 -0.01123 1.13219 D32 -3.06115 -0.00188 0.00000 -0.02197 -0.02192 -3.08307 D33 -0.95512 -0.00142 0.00000 -0.01528 -0.01525 -0.97037 D34 -1.05888 0.00007 0.00000 0.00034 0.00028 -1.05861 D35 1.01974 -0.00068 0.00000 -0.01036 -0.01042 1.00932 D36 3.12576 -0.00022 0.00000 -0.00366 -0.00374 3.12202 D37 -0.65135 0.00425 0.00000 0.04729 0.04682 -0.60454 D38 1.44605 0.00144 0.00000 0.01184 0.01112 1.45717 D39 -2.75022 -0.00063 0.00000 -0.00011 0.00016 -2.75006 D40 1.23586 -0.00030 0.00000 0.00875 0.00855 1.24441 D41 -2.94992 -0.00311 0.00000 -0.02670 -0.02715 -2.97707 D42 -0.86301 -0.00518 0.00000 -0.03865 -0.03811 -0.90111 D43 -2.84865 0.00134 0.00000 0.01353 0.01334 -2.83531 D44 -0.75124 -0.00148 0.00000 -0.02191 -0.02236 -0.77360 D45 1.33567 -0.00354 0.00000 -0.03386 -0.03332 1.30236 D46 0.64681 -0.00310 0.00000 -0.03908 -0.03872 0.60808 D47 -1.43681 -0.00369 0.00000 -0.05107 -0.05058 -1.48738 D48 2.77013 -0.00206 0.00000 -0.02977 -0.02970 2.74043 D49 -1.23727 0.00101 0.00000 -0.00183 -0.00183 -1.23910 D50 2.96230 0.00042 0.00000 -0.01383 -0.01369 2.94862 D51 0.88606 0.00205 0.00000 0.00748 0.00719 0.89325 D52 2.84729 0.00036 0.00000 0.00025 0.00026 2.84755 D53 0.76367 -0.00023 0.00000 -0.01175 -0.01159 0.75208 D54 -1.31257 0.00140 0.00000 0.00955 0.00928 -1.30329 D55 -1.05669 0.00010 0.00000 0.00473 0.00486 -1.05184 D56 1.04429 0.00037 0.00000 0.00858 0.00872 1.05300 D57 3.13473 0.00028 0.00000 0.00725 0.00738 -3.14107 D58 1.00827 -0.00006 0.00000 0.01108 0.01114 1.01940 D59 3.10925 0.00021 0.00000 0.01493 0.01500 3.12424 D60 -1.08349 0.00012 0.00000 0.01360 0.01366 -1.06983 D61 -3.12780 -0.00021 0.00000 -0.00823 -0.00843 -3.13623 D62 -1.02682 0.00007 0.00000 -0.00438 -0.00457 -1.03139 D63 1.06362 -0.00003 0.00000 -0.00571 -0.00590 1.05772 D64 0.02266 -0.00225 0.00000 -0.03321 -0.03381 -0.01115 D65 2.09548 0.00022 0.00000 -0.00627 -0.00648 2.08899 D66 -2.08893 -0.00030 0.00000 -0.01593 -0.01623 -2.10516 D67 -2.07483 0.00100 0.00000 0.02114 0.02069 -2.05414 D68 -0.00201 0.00346 0.00000 0.04808 0.04802 0.04601 D69 2.09677 0.00295 0.00000 0.03842 0.03827 2.13504 D70 2.13043 -0.00599 0.00000 -0.05522 -0.05534 2.07510 D71 -2.07993 -0.00352 0.00000 -0.02828 -0.02801 -2.10794 D72 0.01885 -0.00404 0.00000 -0.03794 -0.03776 -0.01891 D73 -2.95744 0.00181 0.00000 0.01533 0.01532 -2.94212 D74 1.31614 0.00037 0.00000 -0.00295 -0.00135 1.31479 D75 -0.81664 -0.00309 0.00000 -0.04110 -0.04269 -0.85933 D76 0.61803 0.00065 0.00000 0.01229 0.01213 0.63017 D77 -1.28894 0.00383 0.00000 0.04630 0.04625 -1.24269 D78 2.80553 0.00181 0.00000 0.01860 0.01850 2.82404 D79 -1.45910 -0.00193 0.00000 -0.01872 -0.01891 -1.47801 D80 2.91711 0.00125 0.00000 0.01529 0.01521 2.93232 D81 0.72840 -0.00077 0.00000 -0.01240 -0.01254 0.71586 D82 2.74137 -0.00286 0.00000 -0.02644 -0.02657 2.71480 D83 0.83440 0.00032 0.00000 0.00758 0.00755 0.84195 D84 -1.35431 -0.00170 0.00000 -0.02012 -0.02020 -1.37451 D85 -0.62126 0.00108 0.00000 0.00720 0.00730 -0.61396 D86 1.46530 0.00225 0.00000 0.02365 0.02378 1.48909 D87 -2.72986 0.00131 0.00000 0.00821 0.00835 -2.72151 D88 1.28845 -0.00320 0.00000 -0.03897 -0.03898 1.24947 D89 -2.90817 -0.00204 0.00000 -0.02251 -0.02250 -2.93067 D90 -0.82015 -0.00298 0.00000 -0.03795 -0.03793 -0.85808 D91 -2.80633 -0.00062 0.00000 -0.00880 -0.00881 -2.81514 D92 -0.71977 0.00055 0.00000 0.00766 0.00768 -0.71209 D93 1.36825 -0.00040 0.00000 -0.00778 -0.00775 1.36050 D94 -0.01738 0.00040 0.00000 0.01557 0.01586 -0.00151 D95 2.06475 -0.00025 0.00000 0.00695 0.00713 2.07188 D96 -2.14661 0.00216 0.00000 0.03389 0.03406 -2.11255 D97 -2.09766 -0.00056 0.00000 -0.00025 -0.00014 -2.09780 D98 -0.01553 -0.00121 0.00000 -0.00888 -0.00888 -0.02441 D99 2.05630 0.00119 0.00000 0.01806 0.01806 2.07435 D100 2.08960 -0.00094 0.00000 -0.00059 -0.00045 2.08915 D101 -2.11146 -0.00159 0.00000 -0.00922 -0.00919 -2.12065 D102 -0.03963 0.00081 0.00000 0.01772 0.01774 -0.02189 Item Value Threshold Converged? Maximum Force 0.027023 0.000450 NO RMS Force 0.004703 0.000300 NO Maximum Displacement 0.155440 0.001800 NO RMS Displacement 0.029882 0.001200 NO Predicted change in Energy=-8.757848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008415 -0.010615 -0.011249 2 6 0 -0.009754 0.019909 1.561397 3 6 0 1.503320 -0.003580 1.889400 4 6 0 2.111228 -0.902373 0.760791 5 6 0 0.875863 -1.305293 -0.075830 6 6 0 0.059103 -2.302948 0.779656 7 6 0 -0.545780 -1.393606 1.896413 8 1 0 -1.641817 -1.394648 1.875917 9 1 0 -0.254881 -1.700148 2.904582 10 1 0 -0.717025 -2.801938 0.186921 11 1 0 0.699877 -3.094763 1.183362 12 1 0 1.115116 -1.672778 -1.083119 13 1 0 2.852024 -0.364371 0.154207 14 1 0 2.618186 -1.775537 1.184182 15 1 0 1.903426 1.020912 1.831320 16 8 0 1.700190 -0.495146 3.215018 17 1 0 2.619979 -0.331043 3.458600 18 6 0 -0.766018 1.156011 2.250780 19 1 0 -0.356959 2.138390 1.981413 20 1 0 -1.829164 1.150850 1.981267 21 1 0 -0.699916 1.060068 3.341105 22 6 0 -1.372867 -0.163777 -0.667719 23 1 0 -1.968745 0.749334 -0.544150 24 1 0 -1.258493 -0.334527 -1.745792 25 1 0 -1.969078 -0.991633 -0.273904 26 6 0 0.666995 1.209585 -0.680265 27 1 0 0.775591 1.036275 -1.758545 28 1 0 0.045846 2.105575 -0.556277 29 1 0 1.661282 1.455472 -0.295876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.573047 0.000000 3 C 2.418111 1.548396 0.000000 4 C 2.411037 2.447475 1.565611 0.000000 5 C 1.559753 2.284947 2.439320 1.545446 0.000000 6 C 2.425468 2.451841 2.933324 2.484589 1.547343 7 C 2.420532 1.548414 2.476093 2.930979 2.432820 8 H 2.863600 2.182550 3.439061 3.946034 3.186850 9 H 3.380225 2.196094 2.645791 3.291011 3.212063 10 H 2.890851 3.217489 3.957168 3.454951 2.201426 11 H 3.378933 3.216779 3.270997 2.641411 2.195163 12 H 2.266380 3.335263 3.431150 2.232882 1.098599 13 H 2.870301 3.212106 2.227120 1.098258 2.200786 14 H 3.369705 3.204993 2.209092 1.094843 2.201010 15 H 2.837283 2.176033 1.101381 2.210936 3.178731 16 O 3.675007 2.433855 1.427466 2.521511 3.487912 17 H 4.354629 3.261601 1.953599 2.804179 4.059963 18 C 2.660364 1.529024 2.573936 3.838692 3.763895 19 H 2.953375 2.187448 2.838510 4.102207 4.196552 20 H 2.948867 2.183019 3.527974 4.607816 4.193024 21 H 3.589760 2.173849 2.844828 4.290889 4.444486 22 C 1.536994 2.619308 3.851879 3.837327 2.590401 23 H 2.184185 2.966991 4.306307 4.590989 3.540143 24 H 2.172237 3.552811 4.577309 4.237974 2.878652 25 H 2.223030 2.868884 4.208763 4.210399 2.869026 26 C 1.539544 2.626474 2.962159 2.936463 2.594914 27 H 2.176598 3.559744 3.862433 3.448092 2.885225 28 H 2.185570 2.972816 3.543177 3.879204 3.543131 29 H 2.227644 2.881435 2.632341 2.622677 2.878737 6 7 8 9 10 6 C 0.000000 7 C 1.562028 0.000000 8 H 2.218090 1.096229 0.000000 9 H 2.230978 1.093158 1.753589 0.000000 10 H 1.096677 2.221505 2.385039 2.968704 0.000000 11 H 1.095692 2.225767 2.975492 2.412284 1.756774 12 H 2.232087 3.422590 4.053878 4.216562 2.498949 13 H 3.456830 3.954704 4.921418 4.359096 4.322142 14 H 2.643995 3.265551 4.332574 3.349622 3.629278 15 H 3.944055 3.439876 4.290182 3.635154 4.917824 16 O 3.448522 2.755055 3.710971 2.317477 4.509278 17 H 4.198004 3.686665 4.668945 3.232058 5.286285 18 C 3.848302 2.583530 2.722757 2.974283 4.463997 19 H 4.619828 3.538061 3.760897 3.949308 5.268462 20 H 4.115597 2.851058 2.554556 3.385124 4.481189 21 H 4.294998 2.851563 3.009915 2.829736 4.986408 22 C 2.953216 2.961642 2.838566 4.046191 2.849636 23 H 3.896288 3.545895 3.249656 4.564104 3.835727 24 H 3.462460 3.859439 3.793094 4.949559 3.180673 25 H 2.634968 2.626336 2.211617 3.680115 2.248822 26 C 3.852115 3.858328 4.318183 4.708240 4.331263 27 H 4.255142 4.583565 4.996254 5.504057 4.554626 28 H 4.606514 4.313929 4.584248 5.152815 5.021752 29 H 4.224864 4.218354 4.873431 4.885955 4.900508 11 12 13 14 15 11 H 0.000000 12 H 2.707656 0.000000 13 H 3.625733 2.501949 0.000000 14 H 2.328147 2.722211 1.762646 0.000000 15 H 4.336722 4.046152 2.373090 2.958006 0.000000 16 O 3.447645 4.494787 3.272979 2.570294 2.062610 17 H 4.062222 4.969112 3.312699 2.694355 2.233668 18 C 4.621397 4.759789 4.449428 4.602656 2.705574 19 H 5.398118 5.107187 4.460948 4.980551 2.525989 20 H 5.005790 5.102168 5.248577 5.383122 3.737860 21 H 4.886502 5.507862 4.980123 4.868550 3.009713 22 C 4.038991 2.939336 4.308770 4.685702 4.287514 23 H 4.988279 3.958195 4.996784 5.513804 4.550858 24 H 4.475943 2.804296 4.528491 5.068520 4.962930 25 H 3.697311 3.260528 4.880549 4.876834 4.845471 26 C 4.690586 2.944676 2.819225 4.024210 2.805782 27 H 5.072083 2.812551 3.151508 4.467783 3.762895 28 H 5.522465 3.961925 3.805266 4.970831 3.213676 29 H 4.880276 3.271696 2.220871 3.680443 2.184591 16 17 18 19 20 16 O 0.000000 17 H 0.965543 0.000000 18 C 3.120618 3.890390 0.000000 19 H 3.562184 4.140330 1.097705 0.000000 20 H 4.085068 4.916644 1.096788 1.772745 0.000000 21 H 2.862709 3.601485 1.096532 1.768943 1.769916 22 C 4.962774 5.744328 3.260022 3.653758 2.992253 23 H 5.398255 6.184303 3.069784 3.302393 2.560943 24 H 5.778342 6.490628 4.293812 4.562909 4.052527 25 H 5.087495 5.952093 3.526153 4.181199 3.113776 26 C 4.375709 4.828860 3.263039 2.999281 3.649385 27 H 5.285496 5.699994 4.297160 4.060125 4.558955 28 H 4.870654 5.355605 3.072518 2.569669 3.296406 29 H 4.016566 4.266946 3.530853 3.118609 4.178683 21 22 23 24 25 21 H 0.000000 22 C 4.245154 0.000000 23 H 4.098986 1.097321 0.000000 24 H 5.304095 1.097486 1.767245 0.000000 25 H 4.346095 1.093573 1.761817 1.761582 0.000000 26 C 4.249967 2.459129 2.679082 2.688333 3.458232 27 H 5.308872 2.691820 3.014709 2.452908 3.721529 28 H 4.103514 2.678642 2.428603 3.011701 3.705718 29 H 4.354220 3.459234 3.706395 3.719065 4.378164 26 27 28 29 26 C 0.000000 27 H 1.097505 0.000000 28 H 1.097268 1.766743 0.000000 29 H 1.093994 1.760561 1.760703 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093072 -0.001707 0.267024 2 6 0 -0.199639 0.681608 -0.313023 3 6 0 -1.270789 0.241204 0.714699 4 6 0 -0.814598 -1.198104 1.128726 5 6 0 0.456290 -1.425500 0.279292 6 6 0 -0.007707 -1.601377 -1.186329 7 6 0 -0.453713 -0.159307 -1.588129 8 1 0 0.138385 0.234578 -2.422390 9 1 0 -1.500461 -0.104075 -1.898392 10 1 0 0.801890 -1.976724 -1.823799 11 1 0 -0.823583 -2.329193 -1.258240 12 1 0 1.101605 -2.236589 0.643464 13 1 0 -0.601224 -1.273905 2.203387 14 1 0 -1.591391 -1.936266 0.904246 15 1 0 -1.246352 0.922913 1.579405 16 8 0 -2.565788 0.308437 0.117944 17 1 0 -3.221275 0.207533 0.819678 18 6 0 -0.169599 2.191195 -0.554182 19 1 0 0.018191 2.747056 0.373563 20 1 0 0.611568 2.466435 -1.273185 21 1 0 -1.128422 2.538491 -0.957203 22 6 0 2.336107 0.107119 -0.630400 23 1 0 2.711982 1.137746 -0.655713 24 1 0 3.141570 -0.523540 -0.232938 25 1 0 2.171127 -0.199702 -1.667003 26 6 0 1.525454 0.494865 1.658663 27 1 0 2.333656 -0.135887 2.050428 28 1 0 1.911132 1.520707 1.604838 29 1 0 0.728633 0.492949 2.408260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4773906 1.1106660 1.0405443 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 714.3086966660 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 201 RedAO= T EigKep= 1.40D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556355/Gau-13590.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998857 -0.040717 -0.013457 -0.021124 Ang= -5.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.114435339 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0097 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 0.000001684 0.001033977 -0.003454168 2 6 -0.002323856 0.001742472 0.000888009 3 6 0.003121256 0.001789521 -0.001249717 4 6 0.002441475 -0.000767288 -0.001387383 5 6 0.000240321 0.000008679 0.002383788 6 6 -0.000666462 -0.001203397 -0.000014600 7 6 -0.003165204 -0.003379729 0.001324798 8 1 0.000274467 -0.000489556 -0.001034856 9 1 0.001236886 0.000220668 -0.001412028 10 1 0.000005825 0.001066625 0.000736799 11 1 -0.000141230 0.000349162 0.000625493 12 1 -0.000551766 0.001484389 0.001603790 13 1 -0.001154986 0.000154642 0.001745203 14 1 -0.000103766 -0.000185532 0.001556565 15 1 0.000167175 -0.001366090 -0.000041192 16 8 -0.002545231 -0.000212235 -0.000363004 17 1 0.003164060 0.000305369 0.000086858 18 6 0.000480856 -0.001150772 -0.001054246 19 1 0.000058974 -0.000357814 -0.000209611 20 1 0.000153939 -0.000179398 -0.000019459 21 1 0.000633070 -0.000564697 -0.000610125 22 6 -0.003389813 -0.000744884 -0.000040237 23 1 0.000462522 0.000025290 -0.000277219 24 1 0.000090612 0.000588062 0.000037204 25 1 0.001064497 0.000211752 0.000367459 26 6 0.001872093 0.002614662 -0.000229655 27 1 -0.000543847 0.000103780 0.000105748 28 1 -0.000256253 -0.000495413 -0.000170843 29 1 -0.000627300 -0.000602245 0.000106629 ------------------------------------------------------------------- Cartesian Forces: Max 0.003454168 RMS 0.001284922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003213002 RMS 0.000716055 Search for a local minimum. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.78D-03 DEPred=-8.76D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3525D-01 Trust test= 8.88D-01 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00293 0.00392 0.00646 Eigenvalues --- 0.01591 0.01716 0.02205 0.02632 0.02882 Eigenvalues --- 0.03516 0.03731 0.04092 0.04214 0.04227 Eigenvalues --- 0.04645 0.05048 0.05067 0.05093 0.05163 Eigenvalues --- 0.05240 0.05431 0.05498 0.05514 0.05546 Eigenvalues --- 0.05611 0.05944 0.06191 0.06746 0.06769 Eigenvalues --- 0.06885 0.07017 0.07489 0.08119 0.09064 Eigenvalues --- 0.09089 0.10575 0.11155 0.12201 0.13497 Eigenvalues --- 0.15837 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16084 Eigenvalues --- 0.17257 0.21359 0.23611 0.24998 0.25497 Eigenvalues --- 0.25850 0.27169 0.27953 0.28200 0.28236 Eigenvalues --- 0.28946 0.29345 0.31162 0.31918 0.32015 Eigenvalues --- 0.32055 0.32064 0.32107 0.32143 0.32173 Eigenvalues --- 0.32206 0.32219 0.32232 0.32236 0.32259 Eigenvalues --- 0.32270 0.32551 0.32596 0.32805 0.44383 Eigenvalues --- 0.58346 RFO step: Lambda=-8.33161352D-04 EMin= 2.29987056D-03 Quartic linear search produced a step of -0.02471. Iteration 1 RMS(Cart)= 0.02266252 RMS(Int)= 0.00028546 Iteration 2 RMS(Cart)= 0.00035975 RMS(Int)= 0.00007053 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97263 0.00019 -0.00098 0.00409 0.00307 2.97570 R2 2.94751 0.00096 -0.00057 0.00822 0.00756 2.95507 R3 2.90450 0.00155 0.00029 0.00437 0.00466 2.90916 R4 2.90932 0.00156 0.00017 0.00480 0.00497 2.91428 R5 2.92604 0.00321 0.00011 0.01102 0.01112 2.93717 R6 2.92608 0.00263 0.00001 0.01204 0.01202 2.93810 R7 2.88944 -0.00318 -0.00003 -0.01035 -0.01039 2.87905 R8 2.95858 -0.00189 -0.00109 -0.00475 -0.00578 2.95279 R9 2.08131 -0.00121 0.00071 -0.00603 -0.00532 2.07599 R10 2.69752 -0.00020 -0.00093 0.00261 0.00168 2.69920 R11 2.92047 0.00117 -0.00002 0.00315 0.00317 2.92364 R12 2.07541 -0.00167 0.00078 -0.00765 -0.00686 2.06854 R13 2.06895 0.00070 0.00094 -0.00097 -0.00003 2.06893 R14 2.92405 0.00104 -0.00012 0.00107 0.00097 2.92503 R15 2.07605 -0.00209 0.00082 -0.00908 -0.00825 2.06780 R16 2.95181 -0.00219 -0.00098 -0.00449 -0.00545 2.94636 R17 2.07242 -0.00089 0.00086 -0.00555 -0.00468 2.06774 R18 2.07056 -0.00010 0.00091 -0.00333 -0.00242 2.06814 R19 2.07157 -0.00025 0.00086 -0.00359 -0.00274 2.06883 R20 2.06577 -0.00103 0.00098 -0.00636 -0.00538 2.06039 R21 1.82461 0.00309 -0.00109 0.00864 0.00755 1.83216 R22 2.07436 -0.00025 0.00072 -0.00312 -0.00240 2.07197 R23 2.07263 -0.00014 0.00076 -0.00296 -0.00219 2.07044 R24 2.07215 -0.00052 0.00079 -0.00418 -0.00339 2.06875 R25 2.07364 -0.00026 0.00075 -0.00327 -0.00252 2.07112 R26 2.07395 -0.00012 0.00076 -0.00287 -0.00211 2.07184 R27 2.06655 -0.00061 0.00077 -0.00435 -0.00358 2.06297 R28 2.07398 -0.00017 0.00076 -0.00303 -0.00227 2.07172 R29 2.07354 -0.00028 0.00076 -0.00335 -0.00259 2.07095 R30 2.06735 -0.00067 0.00075 -0.00447 -0.00372 2.06363 A1 1.63476 -0.00113 -0.00103 -0.00884 -0.00995 1.62481 A2 2.00265 -0.00004 0.00045 -0.00836 -0.00786 1.99480 A3 2.00866 0.00025 0.00029 -0.00263 -0.00226 2.00640 A4 1.98166 0.00055 0.00020 0.00424 0.00441 1.98607 A5 1.98447 0.00061 0.00015 0.00899 0.00908 1.99355 A6 1.85231 -0.00022 -0.00010 0.00554 0.00533 1.85765 A7 1.77236 -0.00001 0.00045 -0.00622 -0.00591 1.76645 A8 1.77480 0.00031 0.00051 0.00263 0.00320 1.77800 A9 2.06108 -0.00039 -0.00086 -0.00080 -0.00167 2.05942 A10 1.85313 0.00009 0.00069 0.00867 0.00930 1.86243 A11 1.98132 0.00015 -0.00014 -0.00242 -0.00245 1.97887 A12 1.99272 -0.00010 -0.00042 -0.00094 -0.00136 1.99137 A13 1.80846 -0.00009 -0.00026 0.00061 0.00000 1.80846 A14 1.90679 0.00042 0.00110 0.00373 0.00486 1.91165 A15 1.91422 0.00061 0.00116 0.00171 0.00307 1.91729 A16 1.93364 0.00013 0.00043 -0.00518 -0.00459 1.92906 A17 2.00226 -0.00081 -0.00134 -0.00064 -0.00194 2.00032 A18 1.89567 -0.00018 -0.00095 0.00015 -0.00085 1.89482 A19 1.80239 -0.00012 -0.00050 -0.00296 -0.00380 1.79859 A20 1.95933 -0.00076 -0.00033 -0.00951 -0.00975 1.94958 A21 1.93785 -0.00054 0.00097 -0.01082 -0.00970 1.92815 A22 1.94755 0.00038 -0.00019 0.00672 0.00666 1.95421 A23 1.95148 0.00066 0.00021 0.00829 0.00849 1.95997 A24 1.86705 0.00035 -0.00016 0.00772 0.00737 1.87442 A25 1.77801 0.00078 0.00090 0.01374 0.01453 1.79254 A26 1.79131 0.00027 0.00047 0.00021 0.00064 1.79195 A27 2.02276 -0.00067 -0.00045 -0.00933 -0.00975 2.01301 A28 1.86580 0.00023 -0.00009 0.00019 0.00006 1.86586 A29 1.99268 -0.00038 -0.00038 -0.00275 -0.00301 1.98967 A30 1.98909 -0.00005 -0.00028 -0.00017 -0.00046 1.98863 A31 1.79705 0.00038 -0.00024 -0.00330 -0.00364 1.79341 A32 1.94777 0.00024 -0.00014 0.00374 0.00357 1.95133 A33 1.94009 -0.00008 0.00049 0.00181 0.00235 1.94244 A34 1.95761 -0.00061 -0.00017 -0.00443 -0.00448 1.95313 A35 1.96465 -0.00036 -0.00006 -0.00416 -0.00427 1.96037 A36 1.85897 0.00041 0.00012 0.00606 0.00614 1.86511 A37 1.81594 -0.00043 -0.00054 0.00066 -0.00004 1.81590 A38 1.92084 0.00037 0.00054 0.00339 0.00401 1.92485 A39 1.94272 0.00010 0.00076 -0.00601 -0.00525 1.93746 A40 1.95331 -0.00013 -0.00021 -0.00475 -0.00489 1.94842 A41 1.97475 -0.00050 -0.00024 -0.00626 -0.00651 1.96824 A42 1.85776 0.00059 -0.00027 0.01248 0.01221 1.86996 A43 1.88297 -0.00103 -0.00021 -0.00556 -0.00577 1.87720 A44 1.94981 -0.00023 -0.00016 -0.00084 -0.00101 1.94880 A45 1.94459 0.00007 -0.00004 0.00120 0.00117 1.94575 A46 1.93209 -0.00118 -0.00009 -0.00755 -0.00765 1.92444 A47 1.88087 0.00022 0.00003 0.00246 0.00249 1.88337 A48 1.87532 0.00061 0.00018 0.00183 0.00200 1.87732 A49 1.87796 0.00060 0.00009 0.00332 0.00341 1.88138 A50 1.93585 -0.00009 -0.00002 -0.00101 -0.00103 1.93482 A51 1.91921 0.00008 0.00018 -0.00029 -0.00012 1.91909 A52 1.99499 -0.00121 0.00049 -0.00829 -0.00781 1.98718 A53 1.87200 -0.00014 0.00014 -0.00274 -0.00261 1.86940 A54 1.86850 0.00076 -0.00040 0.00628 0.00587 1.87437 A55 1.86794 0.00071 -0.00042 0.00664 0.00623 1.87416 A56 1.92209 -0.00003 0.00010 -0.00079 -0.00069 1.92140 A57 1.93470 -0.00039 -0.00000 -0.00315 -0.00316 1.93154 A58 1.99791 -0.00058 0.00041 -0.00381 -0.00340 1.99450 A59 1.87127 -0.00002 0.00016 -0.00280 -0.00265 1.86863 A60 1.86583 0.00049 -0.00035 0.00565 0.00529 1.87112 A61 1.86634 0.00060 -0.00035 0.00530 0.00495 1.87129 D1 0.96085 0.00005 0.00038 0.01129 0.01152 0.97237 D2 -0.94906 -0.00014 -0.00066 0.00314 0.00246 -0.94660 D3 3.13912 -0.00001 0.00002 0.00275 0.00271 -3.14136 D4 3.02117 0.00003 0.00017 0.00857 0.00867 3.02984 D5 1.11126 -0.00015 -0.00086 0.00042 -0.00039 1.11087 D6 -1.08375 -0.00002 -0.00018 0.00003 -0.00014 -1.08389 D7 -1.10462 -0.00010 0.00070 0.00681 0.00741 -1.09721 D8 -3.01453 -0.00028 -0.00034 -0.00134 -0.00165 -3.01619 D9 1.07364 -0.00015 0.00035 -0.00173 -0.00140 1.07224 D10 -0.97234 -0.00033 -0.00003 0.00809 0.00810 -0.96424 D11 0.95773 0.00025 0.00034 0.01274 0.01306 0.97078 D12 3.13694 -0.00003 0.00006 0.00697 0.00705 -3.13919 D13 -3.04996 0.00014 -0.00006 0.02097 0.02095 -3.02900 D14 -1.11989 0.00072 0.00031 0.02562 0.02591 -1.09398 D15 1.05933 0.00045 0.00003 0.01985 0.01990 1.07923 D16 1.11299 -0.00046 -0.00020 0.00321 0.00301 1.11601 D17 3.04306 0.00012 0.00017 0.00786 0.00797 3.05103 D18 -1.06090 -0.00016 -0.00011 0.00209 0.00196 -1.05894 D19 1.22891 0.00044 0.00039 -0.00843 -0.00800 1.22090 D20 -2.98656 0.00026 0.00066 -0.01263 -0.01194 -2.99850 D21 -0.88541 0.00039 0.00059 -0.00994 -0.00932 -0.89473 D22 3.08095 -0.00065 -0.00051 -0.02180 -0.02234 3.05862 D23 -1.13451 -0.00084 -0.00024 -0.02600 -0.02627 -1.16078 D24 0.96663 -0.00070 -0.00031 -0.02331 -0.02365 0.94298 D25 -1.00972 0.00032 -0.00026 -0.00335 -0.00361 -1.01333 D26 1.05800 0.00014 0.00001 -0.00755 -0.00755 1.05045 D27 -3.12404 0.00027 -0.00006 -0.00486 -0.00493 -3.12897 D28 2.98950 -0.00008 -0.00075 0.01579 0.01499 3.00449 D29 -1.22576 -0.00036 -0.00049 0.00986 0.00932 -1.21643 D30 0.88695 -0.00029 -0.00065 0.01168 0.01098 0.89793 D31 1.13219 0.00082 0.00028 0.02290 0.02324 1.15543 D32 -3.08307 0.00053 0.00054 0.01697 0.01758 -3.06550 D33 -0.97037 0.00060 0.00038 0.01879 0.01924 -0.95113 D34 -1.05861 -0.00013 -0.00001 0.00732 0.00729 -1.05132 D35 1.00932 -0.00041 0.00026 0.00139 0.00163 1.01095 D36 3.12202 -0.00034 0.00009 0.00321 0.00329 3.12531 D37 -0.60454 -0.00088 -0.00116 -0.03737 -0.03856 -0.64310 D38 1.45717 -0.00058 -0.00027 -0.04131 -0.04162 1.41555 D39 -2.75006 -0.00018 -0.00000 -0.03786 -0.03786 -2.78792 D40 1.24441 -0.00051 -0.00021 -0.03421 -0.03450 1.20990 D41 -2.97707 -0.00022 0.00067 -0.03815 -0.03756 -3.01463 D42 -0.90111 0.00018 0.00094 -0.03470 -0.03381 -0.93492 D43 -2.83531 -0.00047 -0.00033 -0.03053 -0.03090 -2.86621 D44 -0.77360 -0.00018 0.00055 -0.03447 -0.03396 -0.80756 D45 1.30236 0.00022 0.00082 -0.03102 -0.03021 1.27215 D46 0.60808 0.00053 0.00096 -0.01143 -0.01048 0.59760 D47 -1.48738 0.00074 0.00125 -0.00791 -0.00670 -1.49409 D48 2.74043 -0.00029 0.00073 -0.02180 -0.02112 2.71931 D49 -1.23910 0.00040 0.00005 -0.00822 -0.00804 -1.24713 D50 2.94862 0.00061 0.00034 -0.00470 -0.00426 2.94436 D51 0.89325 -0.00042 -0.00018 -0.01859 -0.01868 0.87457 D52 2.84755 0.00020 -0.00001 -0.01108 -0.01107 2.83648 D53 0.75208 0.00041 0.00029 -0.00756 -0.00729 0.74479 D54 -1.30329 -0.00061 -0.00023 -0.02145 -0.02171 -1.32500 D55 -1.05184 0.00004 -0.00012 0.01992 0.01984 -1.03199 D56 1.05300 0.00021 -0.00022 0.02332 0.02315 1.07615 D57 -3.14107 0.00022 -0.00018 0.02325 0.02311 -3.11796 D58 1.01940 -0.00015 -0.00028 0.00866 0.00836 1.02776 D59 3.12424 0.00002 -0.00037 0.01206 0.01166 3.13591 D60 -1.06983 0.00002 -0.00034 0.01199 0.01163 -1.05820 D61 -3.13623 0.00001 0.00021 0.01771 0.01791 -3.11833 D62 -1.03139 0.00018 0.00011 0.02111 0.02121 -1.01018 D63 1.05772 0.00019 0.00015 0.02105 0.02117 1.07890 D64 -0.01115 0.00042 0.00084 0.04102 0.04173 0.03057 D65 2.08899 0.00042 0.00016 0.04237 0.04242 2.13141 D66 -2.10516 -0.00002 0.00040 0.03830 0.03867 -2.06649 D67 -2.05414 -0.00008 -0.00051 0.03875 0.03820 -2.01594 D68 0.04601 -0.00008 -0.00119 0.04009 0.03889 0.08490 D69 2.13504 -0.00052 -0.00095 0.03603 0.03515 2.17019 D70 2.07510 0.00067 0.00137 0.04318 0.04445 2.11954 D71 -2.10794 0.00067 0.00069 0.04452 0.04514 -2.06280 D72 -0.01891 0.00023 0.00093 0.04046 0.04139 0.02248 D73 -2.94212 -0.00061 -0.00038 -0.01947 -0.01998 -2.96210 D74 1.31479 -0.00042 0.00003 -0.02102 -0.02088 1.29391 D75 -0.85933 0.00015 0.00105 -0.01385 -0.01278 -0.87210 D76 0.63017 0.00013 -0.00030 -0.02955 -0.02990 0.60026 D77 -1.24269 -0.00053 -0.00114 -0.03511 -0.03625 -1.27894 D78 2.82404 -0.00038 -0.00046 -0.03306 -0.03355 2.79049 D79 -1.47801 0.00090 0.00047 -0.01987 -0.01938 -1.49740 D80 2.93232 0.00024 -0.00038 -0.02543 -0.02573 2.90659 D81 0.71586 0.00040 0.00031 -0.02338 -0.02303 0.69283 D82 2.71480 -0.00025 0.00066 -0.04002 -0.03948 2.67532 D83 0.84195 -0.00092 -0.00019 -0.04558 -0.04583 0.79612 D84 -1.37451 -0.00076 0.00050 -0.04353 -0.04312 -1.41764 D85 -0.61396 -0.00050 -0.00018 -0.02228 -0.02251 -0.63647 D86 1.48909 -0.00087 -0.00059 -0.02762 -0.02821 1.46088 D87 -2.72151 -0.00025 -0.00021 -0.01632 -0.01649 -2.73800 D88 1.24947 0.00054 0.00096 -0.00710 -0.00632 1.24315 D89 -2.93067 0.00016 0.00056 -0.01244 -0.01202 -2.94269 D90 -0.85808 0.00078 0.00094 -0.00114 -0.00030 -0.85838 D91 -2.81514 0.00018 0.00022 -0.01067 -0.01053 -2.82567 D92 -0.71209 -0.00019 -0.00019 -0.01602 -0.01623 -0.72832 D93 1.36050 0.00043 0.00019 -0.00471 -0.00451 1.35599 D94 -0.00151 0.00009 -0.00039 0.02069 0.02023 0.01872 D95 2.07188 0.00021 -0.00018 0.02271 0.02250 2.09438 D96 -2.11255 0.00052 -0.00084 0.03101 0.03016 -2.08238 D97 -2.09780 -0.00012 0.00000 0.02046 0.02041 -2.07739 D98 -0.02441 -0.00000 0.00022 0.02248 0.02268 -0.00173 D99 2.07435 0.00031 -0.00045 0.03078 0.03034 2.10470 D100 2.08915 0.00004 0.00001 0.01875 0.01869 2.10784 D101 -2.12065 0.00016 0.00023 0.02076 0.02097 -2.09968 D102 -0.02189 0.00048 -0.00044 0.02907 0.02863 0.00674 Item Value Threshold Converged? Maximum Force 0.003213 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.105993 0.001800 NO RMS Displacement 0.022627 0.001200 NO Predicted change in Energy=-4.470477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010436 -0.007282 -0.017001 2 6 0 -0.011415 0.016069 1.557346 3 6 0 1.508810 0.007093 1.880810 4 6 0 2.113170 -0.925343 0.782229 5 6 0 0.879474 -1.306236 -0.070120 6 6 0 0.045946 -2.306847 0.766465 7 6 0 -0.547822 -1.404614 1.890899 8 1 0 -1.642498 -1.409986 1.876865 9 1 0 -0.237721 -1.715141 2.888992 10 1 0 -0.737277 -2.782827 0.168738 11 1 0 0.672924 -3.110106 1.165725 12 1 0 1.125710 -1.664153 -1.074413 13 1 0 2.876938 -0.411143 0.190231 14 1 0 2.587488 -1.799340 1.240271 15 1 0 1.910538 1.025132 1.785629 16 8 0 1.716915 -0.440447 3.221182 17 1 0 2.647000 -0.279045 3.442313 18 6 0 -0.769290 1.144499 2.245393 19 1 0 -0.373745 2.127769 1.964506 20 1 0 -1.834999 1.125091 1.991845 21 1 0 -0.682339 1.051784 3.332726 22 6 0 -1.376386 -0.160820 -0.667453 23 1 0 -1.974653 0.747088 -0.529732 24 1 0 -1.268114 -0.314986 -1.747518 25 1 0 -1.957841 -0.997404 -0.275282 26 6 0 0.668287 1.221527 -0.676968 27 1 0 0.766658 1.061347 -1.757037 28 1 0 0.046756 2.113592 -0.539450 29 1 0 1.662991 1.458384 -0.293585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.574672 0.000000 3 C 2.418061 1.554282 0.000000 4 C 2.429629 2.449679 1.562551 0.000000 5 C 1.563755 2.278337 2.434548 1.547121 0.000000 6 C 2.429625 2.454531 2.955681 2.486406 1.547859 7 C 2.429871 1.554777 2.494545 2.922281 2.427436 8 H 2.878628 2.190013 3.455267 3.941846 3.187767 9 H 3.379817 2.195811 2.651960 3.254062 3.189306 10 H 2.880490 3.207635 3.969855 3.457118 2.202557 11 H 3.386038 3.224075 3.305599 2.644725 2.196344 12 H 2.259907 3.323004 3.416602 2.228910 1.094231 13 H 2.902221 3.223988 2.214667 1.094626 2.204277 14 H 3.381332 3.185992 2.199326 1.094828 2.208526 15 H 2.815269 2.182710 1.098566 2.202776 3.153121 16 O 3.685856 2.442106 1.428355 2.518062 3.504792 17 H 4.358002 3.272210 1.953367 2.789036 4.064044 18 C 2.655748 1.523528 2.572227 3.838447 3.753148 19 H 2.938096 2.180903 2.836950 4.111450 4.183617 20 H 2.953534 2.178114 3.527508 4.610368 4.187054 21 H 3.580814 2.162133 2.828529 4.269536 4.424803 22 C 1.539460 2.616136 3.853076 3.855266 2.599556 23 H 2.184616 2.957125 4.300328 4.607448 3.545903 24 H 2.173490 3.551200 4.580372 4.266760 2.899720 25 H 2.218370 2.859061 4.204214 4.206740 2.861438 26 C 1.542172 2.628171 2.953566 2.970858 2.608150 27 H 2.177513 3.561339 3.859555 3.493981 2.909272 28 H 2.184577 2.966402 3.525989 3.905385 3.550903 29 H 2.226121 2.882682 2.618780 2.653713 2.882179 6 7 8 9 10 6 C 0.000000 7 C 1.559146 0.000000 8 H 2.210925 1.094779 0.000000 9 H 2.221645 1.090312 1.758102 0.000000 10 H 1.094199 2.213866 2.371036 2.964674 0.000000 11 H 1.094411 2.219189 2.959275 2.396842 1.757772 12 H 2.228851 3.414842 4.054333 4.191673 2.503513 13 H 3.455467 3.950726 4.926228 4.322595 4.322950 14 H 2.634670 3.226343 4.295303 3.272182 3.628979 15 H 3.951896 3.458074 4.308385 3.652605 4.911802 16 O 3.507310 2.797911 3.746045 2.357074 4.563685 17 H 4.247072 3.725678 4.704194 3.269579 5.332780 18 C 3.842347 2.583155 2.724647 2.978981 4.442680 19 H 4.612728 3.537436 3.759405 3.954888 5.241268 20 H 4.100941 2.840145 2.544974 3.379807 4.449779 21 H 4.289114 2.851465 3.016911 2.837333 4.971728 22 C 2.946962 2.962889 2.846890 4.044846 2.825349 23 H 3.884517 3.539086 3.248847 4.557103 3.805162 24 H 3.466176 3.865772 3.804647 4.951704 3.169237 25 H 2.610564 2.616546 2.213910 3.672410 2.207864 26 C 3.862671 3.869041 4.334356 4.707541 4.327317 27 H 4.269920 4.595243 5.011662 5.504839 4.555008 28 H 4.609306 4.317163 4.594318 5.147266 5.009107 29 H 4.232671 4.225686 4.885146 4.879833 4.895191 11 12 13 14 15 11 H 0.000000 12 H 2.704444 0.000000 13 H 3.618518 2.497230 0.000000 14 H 2.321469 2.740954 1.764499 0.000000 15 H 4.360753 4.003504 2.354168 2.955219 0.000000 16 O 3.527308 4.505454 3.245486 2.555093 2.060637 17 H 4.134578 4.963231 3.262876 2.676533 2.233351 18 C 4.620317 4.743486 4.465276 4.576507 2.721600 19 H 5.400825 5.085476 4.490107 4.971479 2.542784 20 H 4.990897 5.093881 5.273347 5.354956 3.752541 21 H 4.884052 5.483451 4.968288 4.816539 3.019475 22 C 4.032184 2.947221 4.346153 4.694300 4.269421 23 H 4.976163 3.965226 5.039622 5.516370 4.531326 24 H 4.479656 2.829084 4.576634 5.098613 4.937901 25 H 3.668915 3.254452 4.892392 4.857985 4.827252 26 C 4.707291 2.948618 2.880240 4.060144 2.765165 27 H 5.094345 2.832533 3.226974 4.525793 3.722936 28 H 5.530528 3.965058 3.862208 4.993372 3.172447 29 H 4.897032 3.263219 2.280981 3.717549 2.138251 16 17 18 19 20 16 O 0.000000 17 H 0.969540 0.000000 18 C 3.105710 3.889747 0.000000 19 H 3.542009 4.135404 1.096437 0.000000 20 H 4.071643 4.915666 1.095627 1.772393 0.000000 21 H 2.827651 3.587145 1.094738 1.767767 1.769735 22 C 4.976765 5.752546 3.249168 3.629068 2.989274 23 H 5.395116 6.179787 3.051582 3.269620 2.553574 24 H 5.797769 6.501058 4.280450 4.532777 4.046976 25 H 5.102871 5.961637 3.514854 4.158451 3.108044 26 C 4.365472 4.809937 3.257721 2.980686 3.660369 27 H 5.285928 5.689075 4.287831 4.035796 4.563639 28 H 4.843026 5.323572 3.059480 2.539058 3.305388 29 H 3.995254 4.236020 3.530003 3.113735 4.191684 21 22 23 24 25 21 H 0.000000 22 C 4.237162 0.000000 23 H 4.084299 1.095987 0.000000 24 H 5.293399 1.096371 1.763576 0.000000 25 H 4.340944 1.091679 1.763032 1.763207 0.000000 26 C 4.234459 2.468129 2.689220 2.693807 3.461438 27 H 5.292010 2.696947 3.019905 2.456559 3.722493 28 H 4.080780 2.686013 2.439984 3.014349 3.710323 29 H 4.337745 3.464016 3.714049 3.721577 4.375118 26 27 28 29 26 C 0.000000 27 H 1.096305 0.000000 28 H 1.095898 1.762951 0.000000 29 H 1.092025 1.761460 1.761239 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092411 0.014569 0.288367 2 6 0 -0.194504 0.659121 -0.350379 3 6 0 -1.278209 0.267153 0.692568 4 6 0 -0.850156 -1.165179 1.147279 5 6 0 0.451940 -1.410737 0.348636 6 6 0 0.037884 -1.659372 -1.121944 7 6 0 -0.422322 -0.246329 -1.593597 8 1 0 0.174938 0.111594 -2.438412 9 1 0 -1.466565 -0.225198 -1.906472 10 1 0 0.871927 -2.037978 -1.720528 11 1 0 -0.763682 -2.401475 -1.189099 12 1 0 1.090636 -2.193735 0.768545 13 1 0 -0.683002 -1.213724 2.227978 14 1 0 -1.630469 -1.893487 0.903710 15 1 0 -1.243259 0.966542 1.539020 16 8 0 -2.574065 0.339436 0.096134 17 1 0 -3.228198 0.251649 0.806352 18 6 0 -0.167632 2.149949 -0.663179 19 1 0 0.018421 2.748839 0.236203 20 1 0 0.609908 2.392215 -1.396077 21 1 0 -1.129456 2.467604 -1.078439 22 6 0 2.347804 0.094330 -0.599081 23 1 0 2.707333 1.126913 -0.674579 24 1 0 3.157430 -0.497515 -0.156074 25 1 0 2.193997 -0.272820 -1.615598 26 6 0 1.492904 0.586916 1.663255 27 1 0 2.306825 -0.006752 2.095660 28 1 0 1.862398 1.613674 1.562087 29 1 0 0.682613 0.605628 2.395101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4730213 1.1071447 1.0385715 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.7272648721 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 201 RedAO= T EigKep= 1.41D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556355/Gau-13590.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999716 0.022479 0.007797 -0.001661 Ang= 2.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.114769618 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0096 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 0.000800059 -0.000101589 0.000028644 2 6 -0.000054605 0.000999193 -0.000107577 3 6 -0.000490882 -0.001323923 0.000610084 4 6 -0.000929239 0.001395128 -0.000509642 5 6 -0.000529683 -0.000617208 0.000696421 6 6 0.000818267 0.000791277 0.000332691 7 6 -0.000065617 -0.000031304 -0.000527902 8 1 -0.000377704 0.000138988 0.000117295 9 1 0.000766600 -0.000072097 0.000914594 10 1 -0.000347874 -0.000019546 -0.000426485 11 1 0.000340358 -0.000500391 0.000173562 12 1 0.000267513 -0.000161527 -0.000940507 13 1 0.000540913 0.000462557 -0.000372568 14 1 -0.000347959 -0.000617124 0.000228553 15 1 -0.000372974 0.000417382 0.000336721 16 8 0.000300453 0.000430112 0.000075418 17 1 -0.000541793 -0.000504033 -0.000346477 18 6 0.000320903 -0.000588218 -0.000189353 19 1 0.000150975 0.000522212 -0.000177525 20 1 -0.000569429 0.000011587 -0.000075960 21 1 0.000130954 0.000008232 0.000702553 22 6 0.000084585 -0.000333980 0.000019507 23 1 -0.000005444 0.000563918 0.000193251 24 1 -0.000006193 -0.000066414 -0.000649108 25 1 -0.000128820 -0.000181024 0.000146192 26 6 0.000139772 -0.000626510 0.000064213 27 1 -0.000044877 -0.000139009 -0.000572013 28 1 -0.000453451 0.000353614 0.000207786 29 1 0.000605191 -0.000210301 0.000047631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395128 RMS 0.000479144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001074992 RMS 0.000283501 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.34D-04 DEPred=-4.47D-04 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 8.4853D-01 7.2714D-01 Trust test= 7.48D-01 RLast= 2.42D-01 DXMaxT set to 7.27D-01 ITU= 1 1 0 Eigenvalues --- 0.00223 0.00231 0.00322 0.00387 0.00711 Eigenvalues --- 0.01535 0.01757 0.02207 0.02693 0.02891 Eigenvalues --- 0.03552 0.03703 0.04054 0.04218 0.04261 Eigenvalues --- 0.04620 0.05059 0.05102 0.05112 0.05203 Eigenvalues --- 0.05244 0.05432 0.05516 0.05534 0.05594 Eigenvalues --- 0.05627 0.05987 0.06241 0.06710 0.06738 Eigenvalues --- 0.06848 0.07112 0.07580 0.08056 0.09015 Eigenvalues --- 0.09151 0.10534 0.11094 0.12248 0.13514 Eigenvalues --- 0.15489 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16042 0.16124 Eigenvalues --- 0.17329 0.21168 0.23526 0.25114 0.25534 Eigenvalues --- 0.25835 0.27662 0.27995 0.28183 0.28252 Eigenvalues --- 0.29081 0.30095 0.31735 0.32002 0.32032 Eigenvalues --- 0.32059 0.32086 0.32107 0.32171 0.32205 Eigenvalues --- 0.32218 0.32229 0.32234 0.32258 0.32270 Eigenvalues --- 0.32441 0.32572 0.32646 0.33374 0.44391 Eigenvalues --- 0.58373 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.66660604D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.98029 0.01971 Iteration 1 RMS(Cart)= 0.01188925 RMS(Int)= 0.00012644 Iteration 2 RMS(Cart)= 0.00013816 RMS(Int)= 0.00000699 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97570 0.00070 -0.00006 0.00315 0.00307 2.97877 R2 2.95507 -0.00038 -0.00015 -0.00150 -0.00166 2.95341 R3 2.90916 0.00017 -0.00009 0.00143 0.00134 2.91049 R4 2.91428 -0.00028 -0.00010 0.00014 0.00004 2.91432 R5 2.93717 -0.00104 -0.00022 -0.00133 -0.00155 2.93562 R6 2.93810 -0.00005 -0.00024 0.00137 0.00113 2.93923 R7 2.87905 0.00007 0.00020 -0.00174 -0.00153 2.87752 R8 2.95279 -0.00008 0.00011 -0.00076 -0.00064 2.95216 R9 2.07599 0.00022 0.00010 -0.00025 -0.00015 2.07584 R10 2.69920 -0.00026 -0.00003 -0.00039 -0.00043 2.69878 R11 2.92364 -0.00055 -0.00006 -0.00041 -0.00047 2.92317 R12 2.06854 0.00080 0.00014 0.00096 0.00109 2.06963 R13 2.06893 0.00044 0.00000 0.00133 0.00133 2.07025 R14 2.92503 -0.00041 -0.00002 -0.00042 -0.00044 2.92459 R15 2.06780 0.00098 0.00016 0.00118 0.00134 2.06914 R16 2.94636 0.00030 0.00011 -0.00049 -0.00037 2.94599 R17 2.06774 0.00049 0.00009 0.00059 0.00069 2.06842 R18 2.06814 0.00062 0.00005 0.00136 0.00141 2.06955 R19 2.06883 0.00038 0.00005 0.00065 0.00070 2.06954 R20 2.06039 0.00107 0.00011 0.00198 0.00208 2.06248 R21 1.83216 -0.00068 -0.00015 0.00019 0.00005 1.83221 R22 2.07197 0.00057 0.00005 0.00117 0.00121 2.07318 R23 2.07044 0.00057 0.00004 0.00122 0.00127 2.07170 R24 2.06875 0.00071 0.00007 0.00136 0.00143 2.07018 R25 2.07112 0.00050 0.00005 0.00097 0.00102 2.07213 R26 2.07184 0.00065 0.00004 0.00144 0.00148 2.07332 R27 2.06297 0.00026 0.00007 0.00017 0.00024 2.06321 R28 2.07172 0.00058 0.00004 0.00123 0.00128 2.07299 R29 2.07095 0.00057 0.00005 0.00115 0.00120 2.07215 R30 2.06363 0.00052 0.00007 0.00080 0.00088 2.06451 A1 1.62481 0.00008 0.00020 -0.00046 -0.00027 1.62454 A2 1.99480 -0.00015 0.00015 -0.00135 -0.00119 1.99361 A3 2.00640 0.00025 0.00004 0.00206 0.00210 2.00851 A4 1.98607 0.00015 -0.00009 0.00308 0.00300 1.98906 A5 1.99355 -0.00032 -0.00018 -0.00375 -0.00392 1.98963 A6 1.85765 -0.00000 -0.00011 0.00034 0.00023 1.85788 A7 1.76645 -0.00001 0.00012 0.00148 0.00159 1.76804 A8 1.77800 -0.00004 -0.00006 0.00366 0.00361 1.78161 A9 2.05942 0.00027 0.00003 0.00260 0.00263 2.06204 A10 1.86243 -0.00037 -0.00018 -0.00813 -0.00832 1.85411 A11 1.97887 -0.00003 0.00005 -0.00021 -0.00016 1.97870 A12 1.99137 0.00012 0.00003 0.00005 0.00006 1.99142 A13 1.80846 0.00001 -0.00000 -0.00039 -0.00042 1.80804 A14 1.91165 -0.00017 -0.00010 -0.00071 -0.00080 1.91084 A15 1.91729 -0.00008 -0.00006 -0.00041 -0.00046 1.91684 A16 1.92906 0.00004 0.00009 0.00285 0.00295 1.93201 A17 2.00032 0.00013 0.00004 -0.00160 -0.00156 1.99876 A18 1.89482 0.00005 0.00002 0.00021 0.00022 1.89504 A19 1.79859 0.00029 0.00007 0.00116 0.00120 1.79979 A20 1.94958 0.00000 0.00019 -0.00012 0.00008 1.94966 A21 1.92815 -0.00019 0.00019 -0.00457 -0.00438 1.92377 A22 1.95421 0.00013 -0.00013 0.00433 0.00421 1.95842 A23 1.95997 -0.00048 -0.00017 -0.00456 -0.00473 1.95524 A24 1.87442 0.00022 -0.00015 0.00339 0.00325 1.87766 A25 1.79254 -0.00029 -0.00029 -0.00386 -0.00416 1.78839 A26 1.79195 0.00032 -0.00001 0.00289 0.00288 1.79483 A27 2.01301 -0.00011 0.00019 -0.00232 -0.00213 2.01088 A28 1.86586 -0.00035 -0.00000 0.00128 0.00128 1.86713 A29 1.98967 0.00027 0.00006 -0.00027 -0.00021 1.98945 A30 1.98863 0.00011 0.00001 0.00221 0.00222 1.99085 A31 1.79341 0.00007 0.00007 0.00109 0.00116 1.79457 A32 1.95133 -0.00018 -0.00007 -0.00190 -0.00197 1.94936 A33 1.94244 0.00002 -0.00005 0.00096 0.00091 1.94335 A34 1.95313 0.00001 0.00009 -0.00176 -0.00167 1.95147 A35 1.96037 0.00002 0.00008 0.00010 0.00018 1.96055 A36 1.86511 0.00005 -0.00012 0.00140 0.00128 1.86639 A37 1.81590 -0.00000 0.00000 -0.00095 -0.00096 1.81494 A38 1.92485 0.00001 -0.00008 0.00190 0.00182 1.92668 A39 1.93746 -0.00025 0.00010 -0.00466 -0.00457 1.93290 A40 1.94842 0.00010 0.00010 0.00223 0.00234 1.95075 A41 1.96824 0.00003 0.00013 -0.00277 -0.00266 1.96558 A42 1.86996 0.00011 -0.00024 0.00405 0.00381 1.87378 A43 1.87720 -0.00007 0.00011 -0.00149 -0.00138 1.87582 A44 1.94880 0.00001 0.00002 -0.00026 -0.00024 1.94856 A45 1.94575 0.00007 -0.00002 0.00067 0.00064 1.94640 A46 1.92444 0.00000 0.00015 -0.00141 -0.00126 1.92319 A47 1.88337 -0.00005 -0.00005 0.00021 0.00016 1.88353 A48 1.87732 -0.00003 -0.00004 0.00009 0.00005 1.87737 A49 1.88138 -0.00002 -0.00007 0.00075 0.00068 1.88206 A50 1.93482 -0.00051 0.00002 -0.00330 -0.00328 1.93154 A51 1.91909 0.00019 0.00000 0.00131 0.00131 1.92040 A52 1.98718 0.00003 0.00015 -0.00099 -0.00083 1.98635 A53 1.86940 0.00011 0.00005 -0.00023 -0.00018 1.86921 A54 1.87437 0.00021 -0.00012 0.00154 0.00142 1.87580 A55 1.87416 -0.00002 -0.00012 0.00185 0.00173 1.87589 A56 1.92140 -0.00008 0.00001 -0.00088 -0.00086 1.92054 A57 1.93154 -0.00022 0.00006 -0.00137 -0.00131 1.93024 A58 1.99450 -0.00015 0.00007 -0.00125 -0.00118 1.99332 A59 1.86863 0.00014 0.00005 0.00019 0.00024 1.86886 A60 1.87112 0.00006 -0.00010 0.00062 0.00051 1.87164 A61 1.87129 0.00028 -0.00010 0.00290 0.00281 1.87409 D1 0.97237 -0.00009 -0.00023 -0.00160 -0.00183 0.97054 D2 -0.94660 0.00032 -0.00005 0.00554 0.00550 -0.94110 D3 -3.14136 0.00002 -0.00005 0.00085 0.00080 -3.14056 D4 3.02984 0.00008 -0.00017 0.00125 0.00107 3.03091 D5 1.11087 0.00048 0.00001 0.00839 0.00840 1.11927 D6 -1.08389 0.00019 0.00000 0.00370 0.00370 -1.08019 D7 -1.09721 0.00016 -0.00015 0.00231 0.00216 -1.09505 D8 -3.01619 0.00056 0.00003 0.00945 0.00949 -3.00669 D9 1.07224 0.00026 0.00003 0.00476 0.00479 1.07703 D10 -0.96424 0.00008 -0.00016 -0.00491 -0.00505 -0.96929 D11 0.97078 -0.00029 -0.00026 -0.00385 -0.00411 0.96668 D12 -3.13919 0.00001 -0.00014 -0.00036 -0.00050 -3.13968 D13 -3.02900 0.00016 -0.00041 -0.00405 -0.00446 -3.03346 D14 -1.09398 -0.00021 -0.00051 -0.00299 -0.00351 -1.09749 D15 1.07923 0.00010 -0.00039 0.00050 0.00010 1.07934 D16 1.11601 0.00031 -0.00006 -0.00398 -0.00403 1.11198 D17 3.05103 -0.00006 -0.00016 -0.00292 -0.00308 3.04795 D18 -1.05894 0.00024 -0.00004 0.00057 0.00053 -1.05841 D19 1.22090 0.00004 0.00016 0.00132 0.00148 1.22239 D20 -2.99850 -0.00002 0.00024 -0.00019 0.00005 -2.99844 D21 -0.89473 0.00012 0.00018 0.00248 0.00266 -0.89207 D22 3.05862 0.00014 0.00044 0.00178 0.00221 3.06083 D23 -1.16078 0.00008 0.00052 0.00027 0.00078 -1.16000 D24 0.94298 0.00022 0.00047 0.00293 0.00340 0.94638 D25 -1.01333 -0.00017 0.00007 -0.00068 -0.00061 -1.01394 D26 1.05045 -0.00023 0.00015 -0.00219 -0.00204 1.04842 D27 -3.12897 -0.00009 0.00010 0.00048 0.00057 -3.12839 D28 3.00449 0.00009 -0.00030 0.03303 0.03272 3.03721 D29 -1.21643 0.00008 -0.00018 0.03187 0.03167 -1.18476 D30 0.89793 0.00018 -0.00022 0.03374 0.03352 0.93145 D31 1.15543 0.00004 -0.00046 0.03466 0.03421 1.18964 D32 -3.06550 0.00003 -0.00035 0.03350 0.03316 -3.03234 D33 -0.95113 0.00013 -0.00038 0.03537 0.03500 -0.91613 D34 -1.05132 0.00007 -0.00014 0.03302 0.03288 -1.01844 D35 1.01095 0.00006 -0.00003 0.03186 0.03183 1.04277 D36 3.12531 0.00016 -0.00006 0.03373 0.03367 -3.12421 D37 -0.64310 0.00046 0.00076 0.01000 0.01076 -0.63234 D38 1.41555 0.00043 0.00082 0.01276 0.01358 1.42914 D39 -2.78792 0.00034 0.00075 0.01234 0.01309 -2.77483 D40 1.20990 0.00031 0.00068 0.01214 0.01281 1.22271 D41 -3.01463 0.00028 0.00074 0.01490 0.01563 -2.99900 D42 -0.93492 0.00019 0.00067 0.01448 0.01514 -0.91978 D43 -2.86621 0.00016 0.00061 0.00589 0.00650 -2.85971 D44 -0.80756 0.00013 0.00067 0.00865 0.00932 -0.79824 D45 1.27215 0.00004 0.00060 0.00823 0.00883 1.28098 D46 0.59760 -0.00017 0.00021 -0.00538 -0.00518 0.59243 D47 -1.49409 -0.00029 0.00013 -0.00842 -0.00830 -1.50239 D48 2.71931 -0.00027 0.00042 -0.01173 -0.01132 2.70799 D49 -1.24713 -0.00003 0.00016 -0.00588 -0.00570 -1.25284 D50 2.94436 -0.00015 0.00008 -0.00893 -0.00883 2.93553 D51 0.87457 -0.00013 0.00037 -0.01224 -0.01185 0.86272 D52 2.83648 0.00021 0.00022 0.00062 0.00084 2.83732 D53 0.74479 0.00009 0.00014 -0.00242 -0.00228 0.74251 D54 -1.32500 0.00011 0.00043 -0.00573 -0.00530 -1.33030 D55 -1.03199 0.00007 -0.00039 0.01266 0.01227 -1.01972 D56 1.07615 0.00006 -0.00046 0.01321 0.01276 1.08891 D57 -3.11796 0.00009 -0.00046 0.01365 0.01320 -3.10476 D58 1.02776 0.00023 -0.00016 0.01652 0.01636 1.04412 D59 3.13591 0.00023 -0.00023 0.01708 0.01685 -3.13043 D60 -1.05820 0.00026 -0.00023 0.01751 0.01729 -1.04091 D61 -3.11833 -0.00020 -0.00035 0.00538 0.00503 -3.11330 D62 -1.01018 -0.00020 -0.00042 0.00594 0.00551 -1.00467 D63 1.07890 -0.00017 -0.00042 0.00637 0.00595 1.08485 D64 0.03057 -0.00035 -0.00082 -0.01280 -0.01363 0.01694 D65 2.13141 -0.00002 -0.00084 -0.00702 -0.00787 2.12354 D66 -2.06649 0.00013 -0.00076 -0.00589 -0.00666 -2.07314 D67 -2.01594 -0.00018 -0.00075 -0.01309 -0.01384 -2.02978 D68 0.08490 0.00015 -0.00077 -0.00731 -0.00807 0.07682 D69 2.17019 0.00030 -0.00069 -0.00617 -0.00686 2.16332 D70 2.11954 -0.00037 -0.00088 -0.01443 -0.01531 2.10424 D71 -2.06280 -0.00004 -0.00089 -0.00865 -0.00954 -2.07235 D72 0.02248 0.00012 -0.00082 -0.00752 -0.00833 0.01415 D73 -2.96210 -0.00017 0.00039 -0.01701 -0.01663 -2.97873 D74 1.29391 -0.00022 0.00041 -0.01523 -0.01481 1.27910 D75 -0.87210 -0.00039 0.00025 -0.01799 -0.01774 -0.88984 D76 0.60026 0.00037 0.00059 0.01203 0.01262 0.61288 D77 -1.27894 0.00024 0.00071 0.00994 0.01066 -1.26828 D78 2.79049 0.00018 0.00066 0.00625 0.00692 2.79741 D79 -1.49740 0.00012 0.00038 0.00929 0.00967 -1.48773 D80 2.90659 -0.00000 0.00051 0.00721 0.00772 2.91430 D81 0.69283 -0.00006 0.00045 0.00352 0.00397 0.69680 D82 2.67532 0.00008 0.00078 0.00505 0.00582 2.68114 D83 0.79612 -0.00004 0.00090 0.00296 0.00387 0.79999 D84 -1.41764 -0.00010 0.00085 -0.00073 0.00012 -1.41751 D85 -0.63647 0.00018 0.00044 -0.00107 -0.00063 -0.63710 D86 1.46088 0.00014 0.00056 -0.00345 -0.00289 1.45799 D87 -2.73800 0.00010 0.00033 -0.00230 -0.00197 -2.73997 D88 1.24315 -0.00013 0.00012 -0.00375 -0.00364 1.23951 D89 -2.94269 -0.00017 0.00024 -0.00613 -0.00590 -2.94859 D90 -0.85838 -0.00021 0.00001 -0.00498 -0.00498 -0.86336 D91 -2.82567 0.00002 0.00021 -0.00153 -0.00133 -2.82700 D92 -0.72832 -0.00001 0.00032 -0.00391 -0.00359 -0.73191 D93 1.35599 -0.00005 0.00009 -0.00276 -0.00267 1.35332 D94 0.01872 -0.00019 -0.00040 0.00319 0.00279 0.02151 D95 2.09438 -0.00013 -0.00044 0.00602 0.00558 2.09996 D96 -2.08238 0.00010 -0.00059 0.01091 0.01032 -2.07206 D97 -2.07739 -0.00002 -0.00040 0.00566 0.00526 -2.07213 D98 -0.00173 0.00004 -0.00045 0.00849 0.00804 0.00632 D99 2.10470 0.00027 -0.00060 0.01339 0.01279 2.11749 D100 2.10784 -0.00011 -0.00037 0.00503 0.00466 2.11250 D101 -2.09968 -0.00005 -0.00041 0.00786 0.00745 -2.09223 D102 0.00674 0.00018 -0.00056 0.01276 0.01220 0.01894 Item Value Threshold Converged? Maximum Force 0.001075 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.055756 0.001800 NO RMS Displacement 0.011892 0.001200 NO Predicted change in Energy=-8.469917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010315 -0.007364 -0.020187 2 6 0 -0.015159 0.018395 1.555696 3 6 0 1.502976 0.007491 1.884929 4 6 0 2.111596 -0.914500 0.780382 5 6 0 0.879260 -1.305495 -0.068902 6 6 0 0.050101 -2.306010 0.771703 7 6 0 -0.544076 -1.404159 1.895954 8 1 0 -1.639150 -1.415700 1.889675 9 1 0 -0.220918 -1.708552 2.893000 10 1 0 -0.734401 -2.782574 0.175455 11 1 0 0.679269 -3.108559 1.170996 12 1 0 1.126580 -1.663833 -1.073554 13 1 0 2.872079 -0.391997 0.190360 14 1 0 2.589611 -1.787975 1.237253 15 1 0 1.902946 1.027300 1.803129 16 8 0 1.705598 -0.454922 3.220846 17 1 0 2.638347 -0.308550 3.441317 18 6 0 -0.774330 1.145003 2.243503 19 1 0 -0.387191 2.129741 1.953681 20 1 0 -1.842790 1.117497 1.999563 21 1 0 -0.676167 1.058182 3.331130 22 6 0 -1.376813 -0.158246 -0.672279 23 1 0 -1.969787 0.754013 -0.536125 24 1 0 -1.269078 -0.314667 -1.752868 25 1 0 -1.961413 -0.991324 -0.276982 26 6 0 0.673769 1.216739 -0.683331 27 1 0 0.742316 1.065702 -1.767698 28 1 0 0.070106 2.117681 -0.521209 29 1 0 1.682346 1.430340 -0.321833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.576299 0.000000 3 C 2.420274 1.553463 0.000000 4 C 2.424704 2.448365 1.562213 0.000000 5 C 1.562876 2.278593 2.435244 1.546872 0.000000 6 C 2.431553 2.453929 2.949985 2.487195 1.547628 7 C 2.435156 1.555375 2.486625 2.921791 2.428226 8 H 2.889934 2.192149 3.449413 3.943327 3.192265 9 H 3.381445 2.193870 2.633025 3.245658 3.185233 10 H 2.880047 3.204341 3.963915 3.457649 2.201221 11 H 3.388780 3.226153 3.301206 2.649158 2.197358 12 H 2.258211 3.323614 3.418716 2.229088 1.094942 13 H 2.895162 3.220047 2.214859 1.095203 2.207493 14 H 3.377055 3.185782 2.196352 1.095531 2.205477 15 H 2.824370 2.181339 1.098489 2.204571 3.161388 16 O 3.684914 2.440852 1.428130 2.516329 3.496964 17 H 4.356522 3.271629 1.952254 2.779428 4.050917 18 C 2.658554 1.522717 2.570726 3.835472 3.753201 19 H 2.936219 2.180500 2.842781 4.109498 4.182773 20 H 2.962887 2.178366 3.526954 4.610052 4.190345 21 H 3.583012 2.161078 2.818530 4.262559 4.423408 22 C 1.540167 2.617093 3.854863 3.853718 2.601943 23 H 2.183275 2.955912 4.298706 4.601609 3.546397 24 H 2.175652 3.553848 4.584936 4.266862 2.903934 25 H 2.218521 2.857647 4.203984 4.208720 2.865558 26 C 1.542192 2.631328 2.957334 2.958374 2.604114 27 H 2.177405 3.565889 3.878157 3.505544 2.920144 28 H 2.184127 2.954285 3.506496 3.880198 3.546469 29 H 2.225684 2.898314 2.631819 2.626291 2.862467 6 7 8 9 10 6 C 0.000000 7 C 1.558949 0.000000 8 H 2.212709 1.095152 0.000000 9 H 2.220430 1.091415 1.761762 0.000000 10 H 1.094562 2.212773 2.371806 2.966856 0.000000 11 H 1.095158 2.219711 2.959279 2.394922 1.759497 12 H 2.230733 3.417089 4.060980 4.189427 2.504966 13 H 3.459042 3.950144 4.928166 4.313259 4.326867 14 H 2.633289 3.225089 4.294958 3.262955 3.628457 15 H 3.950676 3.450874 4.303740 3.630909 4.911218 16 O 3.487908 2.778025 3.725915 2.321752 4.543783 17 H 4.220867 3.703556 4.682986 3.230488 5.306796 18 C 3.841273 2.583028 2.725859 2.978404 4.438950 19 H 4.611311 3.537852 3.760538 3.955055 5.235788 20 H 4.100132 2.838334 2.543743 3.378646 4.445947 21 H 4.289047 2.853121 3.020798 2.837962 4.971225 22 C 2.955344 2.973478 2.865941 4.055953 2.831686 23 H 3.892827 3.550403 3.271312 4.569646 3.813131 24 H 3.475505 3.876406 3.823264 4.962423 3.177243 25 H 2.621894 2.626962 2.231222 3.686804 2.217844 26 C 3.862104 3.873624 4.347377 4.706159 4.326078 27 H 4.277402 4.601888 5.020470 5.508758 4.556947 28 H 4.608803 4.315467 4.606375 5.136299 5.014486 29 H 4.221417 4.232012 4.901331 4.879570 4.882275 11 12 13 14 15 11 H 0.000000 12 H 2.706533 0.000000 13 H 3.626262 2.502361 0.000000 14 H 2.323304 2.737827 1.767634 0.000000 15 H 4.359164 4.015003 2.356830 2.952541 0.000000 16 O 3.506711 4.498733 3.247843 2.548166 2.060546 17 H 4.102731 4.950383 3.260417 2.654991 2.238073 18 C 4.621256 4.744037 4.458034 4.575041 2.715804 19 H 5.402751 5.083981 4.482333 4.972235 2.546128 20 H 4.990676 5.098725 5.270842 5.354350 3.751968 21 H 4.885193 5.482746 4.955553 4.811469 2.997927 22 C 4.040975 2.948693 4.341874 4.694130 4.276679 23 H 4.985099 3.965135 5.028397 5.513137 4.532643 24 H 4.488972 2.832118 4.575073 5.099112 4.950528 25 H 3.681375 3.259217 4.892877 4.862034 4.830629 26 C 4.706034 2.941939 2.860757 4.048135 2.780152 27 H 5.105326 2.842509 3.239563 4.537147 3.754910 28 H 5.527044 3.964980 3.828298 4.969330 3.154486 29 H 4.882244 3.232316 2.235781 3.689367 2.174068 16 17 18 19 20 16 O 0.000000 17 H 0.969564 0.000000 18 C 3.108859 3.897941 0.000000 19 H 3.558927 4.160794 1.097079 0.000000 20 H 4.068795 4.918623 1.096298 1.773559 0.000000 21 H 2.823907 3.586935 1.095494 1.768930 1.771327 22 C 4.974505 5.750285 3.250112 3.620760 2.997231 23 H 5.393033 6.179319 3.050954 3.255207 2.564754 24 H 5.797085 6.499813 4.283269 4.526738 4.057213 25 H 5.096028 5.953967 3.510827 4.146695 3.105456 26 C 4.370551 4.816513 3.266266 2.985472 3.679788 27 H 5.303375 5.711160 4.289084 4.031951 4.569214 28 H 4.826603 5.308867 3.050050 2.516813 3.318709 29 H 4.013145 4.254289 3.563373 3.154380 4.232415 21 22 23 24 25 21 H 0.000000 22 C 4.242391 0.000000 23 H 4.089209 1.096526 0.000000 24 H 5.299367 1.097154 1.764520 0.000000 25 H 4.344054 1.091804 1.764490 1.765059 0.000000 26 C 4.238321 2.468925 2.687782 2.695137 3.461913 27 H 5.292467 2.681176 2.994900 2.439538 3.709952 28 H 4.064477 2.701155 2.453767 3.037550 3.721912 29 H 4.364084 3.464805 3.720405 3.715349 4.375323 26 27 28 29 26 C 0.000000 27 H 1.096979 0.000000 28 H 1.096535 1.764160 0.000000 29 H 1.092490 1.762709 1.763947 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.096957 0.005174 0.280670 2 6 0 -0.192442 0.667902 -0.338168 3 6 0 -1.271997 0.264203 0.703387 4 6 0 -0.840133 -1.171598 1.142112 5 6 0 0.448813 -1.416350 0.322643 6 6 0 0.015002 -1.639934 -1.146020 7 6 0 -0.444402 -0.218315 -1.591295 8 1 0 0.139081 0.149163 -2.442097 9 1 0 -1.496328 -0.188576 -1.880696 10 1 0 0.841665 -2.011061 -1.759990 11 1 0 -0.790691 -2.378432 -1.215671 12 1 0 1.088296 -2.208887 0.724944 13 1 0 -0.661813 -1.228978 2.221176 14 1 0 -1.625958 -1.894717 0.897641 15 1 0 -1.236899 0.957333 1.554867 16 8 0 -2.568956 0.337681 0.110047 17 1 0 -3.220434 0.226724 0.819497 18 6 0 -0.162828 2.162255 -0.629195 19 1 0 0.045492 2.746666 0.275598 20 1 0 0.600922 2.411646 -1.375090 21 1 0 -1.132446 2.490824 -1.019052 22 6 0 2.346519 0.096776 -0.615052 23 1 0 2.708077 1.130496 -0.670451 24 1 0 3.158450 -0.506612 -0.190271 25 1 0 2.181978 -0.248265 -1.637749 26 6 0 1.510634 0.546971 1.664030 27 1 0 2.347412 -0.039776 2.062644 28 1 0 1.854323 1.585219 1.584611 29 1 0 0.713783 0.523280 2.411026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4749391 1.1067109 1.0393176 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.8331897800 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 201 RedAO= T EigKep= 1.41D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556355/Gau-13590.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.007825 -0.004024 0.001803 Ang= -1.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.114844500 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0097 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 0.000217359 -0.000509126 0.000313901 2 6 0.000086191 0.000145815 0.000001751 3 6 -0.000346703 -0.000446265 -0.000203223 4 6 -0.000312408 -0.000029820 0.000412201 5 6 -0.000075487 0.000032078 0.000037550 6 6 0.000548203 0.000505326 -0.000008281 7 6 -0.000239217 0.000116904 -0.000556994 8 1 -0.000138970 -0.000022439 0.000060573 9 1 -0.000085562 0.000095070 0.000140442 10 1 -0.000094393 -0.000096201 -0.000319334 11 1 0.000048233 -0.000175628 -0.000065581 12 1 0.000175220 -0.000274073 -0.000441355 13 1 0.000183092 -0.000159172 -0.000228997 14 1 0.000040167 -0.000165985 -0.000151545 15 1 -0.000016488 0.000515606 0.000087174 16 8 0.000782805 0.000704266 0.000273212 17 1 -0.000535470 -0.000421658 -0.000219825 18 6 0.000003676 -0.000048342 -0.000014196 19 1 -0.000023893 0.000214191 -0.000014817 20 1 -0.000141113 0.000051838 0.000042603 21 1 -0.000046083 0.000084088 0.000239600 22 6 0.000420751 0.000074060 0.000173177 23 1 -0.000065865 0.000167587 0.000084142 24 1 -0.000016553 -0.000126631 -0.000065457 25 1 -0.000175302 -0.000165488 0.000161095 26 6 -0.000276408 -0.000223951 0.000310169 27 1 0.000040131 -0.000077843 -0.000073342 28 1 -0.000069085 0.000183895 0.000021819 29 1 0.000113169 0.000051899 0.000003537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000782805 RMS 0.000250206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000628786 RMS 0.000144840 Search for a local minimum. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.49D-05 DEPred=-8.47D-05 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 1.2229D+00 3.9117D-01 Trust test= 8.84D-01 RLast= 1.30D-01 DXMaxT set to 7.27D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00203 0.00240 0.00316 0.00378 0.00808 Eigenvalues --- 0.01323 0.01815 0.02235 0.02731 0.02900 Eigenvalues --- 0.03557 0.03660 0.04135 0.04242 0.04376 Eigenvalues --- 0.05018 0.05060 0.05104 0.05135 0.05212 Eigenvalues --- 0.05291 0.05431 0.05534 0.05553 0.05601 Eigenvalues --- 0.05643 0.05952 0.06337 0.06724 0.06840 Eigenvalues --- 0.06857 0.07104 0.07558 0.08079 0.08924 Eigenvalues --- 0.09125 0.10528 0.11081 0.12129 0.13764 Eigenvalues --- 0.15558 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16064 0.16161 Eigenvalues --- 0.17281 0.22017 0.23526 0.25190 0.25600 Eigenvalues --- 0.25944 0.27782 0.28061 0.28230 0.28371 Eigenvalues --- 0.29078 0.30429 0.31767 0.31962 0.32032 Eigenvalues --- 0.32059 0.32087 0.32106 0.32179 0.32205 Eigenvalues --- 0.32217 0.32229 0.32234 0.32260 0.32269 Eigenvalues --- 0.32414 0.32556 0.32646 0.32911 0.44394 Eigenvalues --- 0.58784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.26693538D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14600 0.01481 -0.16081 Iteration 1 RMS(Cart)= 0.00541747 RMS(Int)= 0.00002693 Iteration 2 RMS(Cart)= 0.00002789 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97877 -0.00034 0.00094 -0.00154 -0.00060 2.97817 R2 2.95341 -0.00008 0.00097 -0.00100 -0.00003 2.95337 R3 2.91049 -0.00029 0.00094 -0.00137 -0.00043 2.91006 R4 2.91432 -0.00025 0.00080 -0.00145 -0.00065 2.91367 R5 2.93562 0.00006 0.00156 -0.00172 -0.00016 2.93546 R6 2.93923 -0.00006 0.00210 -0.00106 0.00104 2.94027 R7 2.87752 0.00044 -0.00189 0.00252 0.00063 2.87814 R8 2.95216 0.00033 -0.00102 0.00142 0.00040 2.95256 R9 2.07584 0.00047 -0.00088 0.00191 0.00103 2.07687 R10 2.69878 -0.00001 0.00021 -0.00023 -0.00002 2.69876 R11 2.92317 -0.00018 0.00044 -0.00113 -0.00069 2.92248 R12 2.06963 0.00017 -0.00094 0.00151 0.00057 2.07020 R13 2.07025 0.00009 0.00019 0.00034 0.00052 2.07078 R14 2.92459 -0.00054 0.00009 -0.00225 -0.00215 2.92244 R15 2.06914 0.00053 -0.00113 0.00270 0.00157 2.07071 R16 2.94599 0.00028 -0.00093 0.00211 0.00118 2.94717 R17 2.06842 0.00028 -0.00065 0.00143 0.00078 2.06920 R18 2.06955 0.00013 -0.00018 0.00081 0.00062 2.07017 R19 2.06954 0.00014 -0.00034 0.00078 0.00044 2.06998 R20 2.06248 0.00008 -0.00056 0.00116 0.00060 2.06308 R21 1.83221 -0.00063 0.00122 -0.00186 -0.00064 1.83157 R22 2.07318 0.00019 -0.00021 0.00094 0.00073 2.07391 R23 2.07170 0.00013 -0.00017 0.00075 0.00058 2.07229 R24 2.07018 0.00023 -0.00034 0.00121 0.00087 2.07105 R25 2.07213 0.00019 -0.00026 0.00092 0.00066 2.07280 R26 2.07332 0.00008 -0.00012 0.00065 0.00053 2.07385 R27 2.06321 0.00028 -0.00054 0.00119 0.00065 2.06386 R28 2.07299 0.00009 -0.00018 0.00066 0.00048 2.07347 R29 2.07215 0.00019 -0.00024 0.00097 0.00073 2.07288 R30 2.06451 0.00012 -0.00047 0.00088 0.00041 2.06492 A1 1.62454 0.00029 -0.00164 0.00373 0.00208 1.62663 A2 1.99361 -0.00022 -0.00144 -0.00193 -0.00336 1.99024 A3 2.00851 -0.00014 -0.00006 0.00006 0.00001 2.00852 A4 1.98906 -0.00008 0.00115 -0.00037 0.00077 1.98984 A5 1.98963 -0.00010 0.00089 -0.00085 0.00003 1.98966 A6 1.85788 0.00021 0.00089 -0.00038 0.00049 1.85837 A7 1.76804 -0.00008 -0.00072 -0.00066 -0.00139 1.76665 A8 1.78161 -0.00023 0.00104 -0.00364 -0.00259 1.77902 A9 2.06204 0.00015 0.00012 0.00138 0.00150 2.06354 A10 1.85411 0.00016 0.00028 0.00126 0.00153 1.85564 A11 1.97870 -0.00003 -0.00042 0.00071 0.00031 1.97901 A12 1.99142 0.00002 -0.00021 0.00056 0.00035 1.99177 A13 1.80804 -0.00007 -0.00006 0.00032 0.00022 1.80826 A14 1.91084 -0.00005 0.00066 -0.00199 -0.00132 1.90952 A15 1.91684 0.00017 0.00043 0.00091 0.00136 1.91820 A16 1.93201 0.00012 -0.00031 0.00145 0.00115 1.93316 A17 1.99876 -0.00004 -0.00054 0.00062 0.00009 1.99885 A18 1.89504 -0.00013 -0.00010 -0.00136 -0.00147 1.89358 A19 1.79979 0.00006 -0.00044 0.00142 0.00095 1.80074 A20 1.94966 0.00009 -0.00156 0.00299 0.00144 1.95109 A21 1.92377 0.00013 -0.00220 0.00214 -0.00005 1.92372 A22 1.95842 -0.00016 0.00169 -0.00172 -0.00002 1.95840 A23 1.95524 -0.00005 0.00067 -0.00292 -0.00226 1.95298 A24 1.87766 -0.00005 0.00166 -0.00167 -0.00004 1.87762 A25 1.78839 -0.00010 0.00173 -0.00102 0.00070 1.78908 A26 1.79483 -0.00016 0.00052 -0.00204 -0.00153 1.79330 A27 2.01088 0.00020 -0.00188 0.00286 0.00098 2.01186 A28 1.86713 0.00014 0.00020 -0.00158 -0.00139 1.86574 A29 1.98945 -0.00001 -0.00052 0.00085 0.00034 1.98980 A30 1.99085 -0.00009 0.00025 0.00035 0.00061 1.99146 A31 1.79457 0.00009 -0.00042 0.00064 0.00021 1.79478 A32 1.94936 -0.00015 0.00029 -0.00259 -0.00231 1.94705 A33 1.94335 -0.00003 0.00051 0.00009 0.00061 1.94396 A34 1.95147 0.00002 -0.00096 0.00113 0.00018 1.95165 A35 1.96055 0.00008 -0.00066 0.00190 0.00123 1.96179 A36 1.86639 -0.00001 0.00117 -0.00111 0.00005 1.86644 A37 1.81494 -0.00004 -0.00015 0.00095 0.00078 1.81572 A38 1.92668 0.00001 0.00091 -0.00055 0.00037 1.92705 A39 1.93290 -0.00003 -0.00151 -0.00067 -0.00220 1.93070 A40 1.95075 0.00007 -0.00045 0.00089 0.00045 1.95121 A41 1.96558 0.00005 -0.00144 0.00154 0.00010 1.96568 A42 1.87378 -0.00006 0.00252 -0.00208 0.00044 1.87422 A43 1.87582 0.00008 -0.00113 0.00109 -0.00004 1.87579 A44 1.94856 0.00010 -0.00020 0.00068 0.00048 1.94904 A45 1.94640 0.00007 0.00028 0.00024 0.00052 1.94692 A46 1.92319 0.00014 -0.00141 0.00167 0.00025 1.92344 A47 1.88353 -0.00010 0.00042 -0.00093 -0.00050 1.88303 A48 1.87737 -0.00011 0.00033 -0.00075 -0.00042 1.87695 A49 1.88206 -0.00011 0.00065 -0.00105 -0.00040 1.88165 A50 1.93154 -0.00009 -0.00064 -0.00087 -0.00151 1.93002 A51 1.92040 0.00008 0.00017 0.00083 0.00100 1.92141 A52 1.98635 -0.00002 -0.00138 0.00063 -0.00075 1.98560 A53 1.86921 0.00006 -0.00045 0.00104 0.00059 1.86980 A54 1.87580 0.00001 0.00115 -0.00097 0.00018 1.87598 A55 1.87589 -0.00003 0.00125 -0.00065 0.00061 1.87650 A56 1.92054 -0.00009 -0.00024 -0.00060 -0.00084 1.91970 A57 1.93024 0.00007 -0.00070 0.00080 0.00010 1.93033 A58 1.99332 0.00006 -0.00072 0.00051 -0.00021 1.99311 A59 1.86886 0.00003 -0.00039 0.00065 0.00026 1.86912 A60 1.87164 -0.00001 0.00093 -0.00100 -0.00008 1.87156 A61 1.87409 -0.00005 0.00121 -0.00038 0.00082 1.87492 D1 0.97054 0.00000 0.00159 -0.00141 0.00016 0.97070 D2 -0.94110 -0.00008 0.00120 -0.00150 -0.00031 -0.94141 D3 -3.14056 -0.00001 0.00055 -0.00017 0.00038 -3.14018 D4 3.03091 0.00000 0.00155 -0.00040 0.00114 3.03206 D5 1.11927 -0.00008 0.00116 -0.00050 0.00067 1.11994 D6 -1.08019 -0.00001 0.00052 0.00084 0.00136 -1.07883 D7 -1.09505 -0.00001 0.00151 -0.00255 -0.00105 -1.09610 D8 -3.00669 -0.00009 0.00112 -0.00264 -0.00152 -3.00822 D9 1.07703 -0.00002 0.00047 -0.00131 -0.00083 1.07620 D10 -0.96929 0.00003 0.00057 0.00295 0.00352 -0.96577 D11 0.96668 0.00010 0.00150 0.00026 0.00176 0.96844 D12 -3.13968 -0.00000 0.00106 0.00094 0.00200 -3.13768 D13 -3.03346 0.00015 0.00272 0.00327 0.00599 -3.02747 D14 -1.09749 0.00021 0.00365 0.00058 0.00423 -1.09325 D15 1.07934 0.00011 0.00322 0.00126 0.00447 1.08381 D16 1.11198 0.00000 -0.00010 0.00478 0.00467 1.11665 D17 3.04795 0.00007 0.00083 0.00208 0.00291 3.05086 D18 -1.05841 -0.00003 0.00039 0.00276 0.00315 -1.05526 D19 1.22239 -0.00013 -0.00107 0.01174 0.01068 1.23306 D20 -2.99844 -0.00007 -0.00191 0.01300 0.01110 -2.98734 D21 -0.89207 -0.00006 -0.00111 0.01320 0.01210 -0.87997 D22 3.06083 0.00006 -0.00327 0.01503 0.01175 3.07258 D23 -1.16000 0.00012 -0.00411 0.01629 0.01217 -1.14782 D24 0.94638 0.00013 -0.00331 0.01649 0.01317 0.95955 D25 -1.01394 0.00004 -0.00067 0.01338 0.01271 -1.00123 D26 1.04842 0.00010 -0.00151 0.01464 0.01313 1.06155 D27 -3.12839 0.00011 -0.00071 0.01484 0.01413 -3.11426 D28 3.03721 0.00012 0.00719 0.00232 0.00950 3.04671 D29 -1.18476 0.00014 0.00612 0.00324 0.00936 -1.17540 D30 0.93145 0.00016 0.00666 0.00371 0.01036 0.94181 D31 1.18964 -0.00011 0.00873 -0.00188 0.00686 1.19650 D32 -3.03234 -0.00009 0.00767 -0.00096 0.00672 -3.02562 D33 -0.91613 -0.00006 0.00820 -0.00049 0.00772 -0.90841 D34 -1.01844 -0.00010 0.00597 -0.00051 0.00546 -1.01298 D35 1.04277 -0.00008 0.00491 0.00041 0.00531 1.04809 D36 -3.12421 -0.00005 0.00544 0.00087 0.00632 -3.11789 D37 -0.63234 0.00005 -0.00463 0.00095 -0.00368 -0.63602 D38 1.42914 0.00013 -0.00471 0.00187 -0.00284 1.42629 D39 -2.77483 0.00004 -0.00418 -0.00045 -0.00463 -2.77946 D40 1.22271 -0.00019 -0.00368 -0.00286 -0.00654 1.21617 D41 -2.99900 -0.00010 -0.00376 -0.00194 -0.00571 -3.00471 D42 -0.91978 -0.00019 -0.00323 -0.00426 -0.00749 -0.92727 D43 -2.85971 -0.00006 -0.00402 -0.00072 -0.00474 -2.86446 D44 -0.79824 0.00002 -0.00410 0.00020 -0.00391 -0.80215 D45 1.28098 -0.00007 -0.00357 -0.00212 -0.00569 1.27529 D46 0.59243 0.00003 -0.00244 0.00162 -0.00082 0.59160 D47 -1.50239 -0.00004 -0.00229 0.00031 -0.00199 -1.50438 D48 2.70799 0.00004 -0.00505 0.00366 -0.00139 2.70659 D49 -1.25284 0.00015 -0.00212 0.00328 0.00116 -1.25167 D50 2.93553 0.00008 -0.00197 0.00196 -0.00000 2.93553 D51 0.86272 0.00016 -0.00473 0.00532 0.00060 0.86332 D52 2.83732 0.00005 -0.00166 0.00102 -0.00064 2.83669 D53 0.74251 -0.00001 -0.00151 -0.00030 -0.00180 0.74070 D54 -1.33030 0.00007 -0.00427 0.00306 -0.00120 -1.33151 D55 -1.01972 -0.00003 0.00498 0.00115 0.00614 -1.01358 D56 1.08891 -0.00004 0.00559 0.00061 0.00620 1.09511 D57 -3.10476 -0.00005 0.00564 0.00054 0.00619 -3.09857 D58 1.04412 -0.00005 0.00373 0.00192 0.00566 1.04978 D59 -3.13043 -0.00006 0.00434 0.00138 0.00571 -3.12472 D60 -1.04091 -0.00007 0.00439 0.00131 0.00570 -1.03521 D61 -3.11330 0.00016 0.00361 0.00463 0.00824 -3.10506 D62 -1.00467 0.00015 0.00422 0.00408 0.00829 -0.99638 D63 1.08485 0.00014 0.00427 0.00402 0.00829 1.09313 D64 0.01694 0.00004 0.00472 0.00154 0.00625 0.02319 D65 2.12354 -0.00007 0.00567 0.00187 0.00753 2.13107 D66 -2.07314 0.00001 0.00525 0.00313 0.00838 -2.06476 D67 -2.02978 0.00008 0.00412 0.00301 0.00713 -2.02264 D68 0.07682 -0.00003 0.00508 0.00334 0.00841 0.08524 D69 2.16332 0.00005 0.00465 0.00461 0.00926 2.17259 D70 2.10424 0.00019 0.00491 0.00320 0.00811 2.11235 D71 -2.07235 0.00008 0.00587 0.00353 0.00939 -2.06296 D72 0.01415 0.00015 0.00544 0.00480 0.01024 0.02439 D73 -2.97873 -0.00018 -0.00564 -0.00906 -0.01471 -2.99344 D74 1.27910 -0.00019 -0.00552 -0.01048 -0.01598 1.26312 D75 -0.88984 -0.00022 -0.00464 -0.01177 -0.01641 -0.90625 D76 0.61288 -0.00019 -0.00297 -0.00373 -0.00671 0.60618 D77 -1.26828 -0.00003 -0.00427 -0.00058 -0.00485 -1.27312 D78 2.79741 -0.00002 -0.00438 -0.00041 -0.00479 2.79261 D79 -1.48773 -0.00025 -0.00171 -0.00729 -0.00899 -1.49672 D80 2.91430 -0.00009 -0.00301 -0.00414 -0.00714 2.90717 D81 0.69680 -0.00008 -0.00312 -0.00397 -0.00708 0.68972 D82 2.68114 -0.00003 -0.00550 -0.00179 -0.00730 2.67384 D83 0.79999 0.00013 -0.00680 0.00137 -0.00544 0.79455 D84 -1.41751 0.00014 -0.00692 0.00154 -0.00539 -1.42290 D85 -0.63710 0.00014 -0.00371 0.00324 -0.00048 -0.63758 D86 1.45799 0.00015 -0.00496 0.00368 -0.00128 1.45671 D87 -2.73997 0.00001 -0.00294 0.00058 -0.00236 -2.74233 D88 1.23951 0.00002 -0.00155 0.00080 -0.00077 1.23874 D89 -2.94859 0.00003 -0.00279 0.00123 -0.00157 -2.95016 D90 -0.86336 -0.00011 -0.00078 -0.00187 -0.00265 -0.86601 D91 -2.82700 0.00006 -0.00189 0.00092 -0.00098 -2.82798 D92 -0.73191 0.00006 -0.00313 0.00135 -0.00178 -0.73369 D93 1.35332 -0.00008 -0.00112 -0.00175 -0.00286 1.35045 D94 0.02151 -0.00006 0.00366 -0.00285 0.00080 0.02231 D95 2.09996 -0.00004 0.00443 -0.00249 0.00194 2.10190 D96 -2.07206 -0.00003 0.00636 -0.00344 0.00291 -2.06915 D97 -2.07213 0.00005 0.00405 -0.00071 0.00333 -2.06880 D98 0.00632 0.00008 0.00482 -0.00035 0.00447 0.01079 D99 2.11749 0.00009 0.00675 -0.00130 0.00544 2.12293 D100 2.11250 -0.00000 0.00369 -0.00141 0.00227 2.11477 D101 -2.09223 0.00002 0.00446 -0.00105 0.00340 -2.08883 D102 0.01894 0.00004 0.00638 -0.00200 0.00438 0.02331 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.027062 0.001800 NO RMS Displacement 0.005416 0.001200 NO Predicted change in Energy=-2.144245D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012011 -0.007629 -0.019820 2 6 0 -0.015621 0.019182 1.555691 3 6 0 1.502451 0.009938 1.884861 4 6 0 2.111560 -0.916739 0.784212 5 6 0 0.882023 -1.304979 -0.069720 6 6 0 0.051212 -2.305429 0.767228 7 6 0 -0.544695 -1.404763 1.892379 8 1 0 -1.639992 -1.416824 1.885690 9 1 0 -0.221204 -1.709292 2.889624 10 1 0 -0.732641 -2.778729 0.166787 11 1 0 0.678377 -3.110624 1.165247 12 1 0 1.132220 -1.662050 -1.075013 13 1 0 2.877773 -0.400028 0.195948 14 1 0 2.582443 -1.792606 1.244563 15 1 0 1.900941 1.030588 1.799110 16 8 0 1.707061 -0.445323 3.222920 17 1 0 2.642689 -0.309859 3.436569 18 6 0 -0.776660 1.144744 2.243880 19 1 0 -0.394832 2.130855 1.950247 20 1 0 -1.846369 1.112802 2.004619 21 1 0 -0.673852 1.061270 3.331803 22 6 0 -1.376230 -0.158819 -0.668929 23 1 0 -1.963667 0.758630 -0.541084 24 1 0 -1.271317 -0.327745 -1.748195 25 1 0 -1.964519 -0.984442 -0.262662 26 6 0 0.673726 1.217065 -0.682808 27 1 0 0.734841 1.068692 -1.768243 28 1 0 0.072735 2.119041 -0.514028 29 1 0 1.685479 1.426732 -0.327270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575982 0.000000 3 C 2.418580 1.553378 0.000000 4 C 2.425089 2.448679 1.562425 0.000000 5 C 1.562858 2.280598 2.436047 1.546510 0.000000 6 C 2.429170 2.455597 2.952308 2.484710 1.546489 7 C 2.432778 1.555923 2.488422 2.919228 2.428026 8 H 2.888930 2.193078 3.451174 3.941761 3.193226 9 H 3.378596 2.193003 2.633683 3.240785 3.184069 10 H 2.875470 3.204915 3.965360 3.455098 2.198867 11 H 3.387773 3.229514 3.306788 2.648081 2.197036 12 H 2.259516 3.326362 3.419572 2.229645 1.095771 13 H 2.900539 3.224340 2.216305 1.095503 2.207382 14 H 3.375193 3.182658 2.196708 1.095809 2.203758 15 H 2.820365 2.180689 1.099033 2.206006 3.159999 16 O 3.685123 2.441935 1.428121 2.516575 3.501596 17 H 4.354128 3.273008 1.951976 2.772255 4.047749 18 C 2.659756 1.523048 2.571192 3.836946 3.755677 19 H 2.935950 2.181431 2.846445 4.114543 4.185162 20 H 2.967709 2.179261 3.527783 4.612335 4.194361 21 H 3.584178 2.161895 2.816956 4.261603 4.426086 22 C 1.539939 2.613786 3.851899 3.853666 2.602391 23 H 2.182241 2.956034 4.296479 4.601168 3.546635 24 H 2.176393 3.551450 4.583331 4.266598 2.899851 25 H 2.218063 2.848134 4.197681 4.208913 2.871022 26 C 1.541848 2.630780 2.955819 2.961863 2.603838 27 H 2.176679 3.565558 3.880123 3.514586 2.922491 28 H 2.184183 2.949738 3.499582 3.880489 3.546304 29 H 2.225401 2.901806 2.633311 2.628458 2.859041 6 7 8 9 10 6 C 0.000000 7 C 1.559573 0.000000 8 H 2.213763 1.095384 0.000000 9 H 2.221296 1.091734 1.762492 0.000000 10 H 1.094974 2.213769 2.373331 2.969698 0.000000 11 H 1.095488 2.221393 2.960208 2.397177 1.760127 12 H 2.230777 3.418136 4.063380 4.189551 2.503347 13 H 3.456351 3.949767 4.929432 4.309724 4.323675 14 H 2.626398 3.216998 4.287331 3.251708 3.622682 15 H 3.951619 3.452647 4.305291 3.633134 4.910309 16 O 3.497464 2.785906 3.732929 2.329573 4.553777 17 H 4.221781 3.707122 4.687425 3.234106 5.308451 18 C 3.843120 2.584056 2.726770 2.978429 4.439583 19 H 4.612929 3.539266 3.760402 3.957184 5.234393 20 H 4.100763 2.836386 2.540815 3.374701 4.445451 21 H 4.293883 2.858312 3.027478 2.841906 4.976584 22 C 2.950944 2.967174 2.859760 4.049858 2.824280 23 H 3.893569 3.551830 3.275149 4.571277 3.811748 24 H 3.462322 3.865453 3.811449 4.951846 3.156684 25 H 2.620850 2.614722 2.215330 3.674433 2.218427 26 C 3.859805 3.871708 4.346015 4.703907 4.320423 27 H 4.275588 4.599493 5.016856 5.506990 4.549780 28 H 4.606302 4.311521 4.603740 5.131022 5.010020 29 H 4.218741 4.232951 4.903240 4.880419 4.876197 11 12 13 14 15 11 H 0.000000 12 H 2.706123 0.000000 13 H 3.622735 2.501000 0.000000 14 H 2.317095 2.738727 1.768074 0.000000 15 H 4.364182 4.012708 2.360295 2.956753 0.000000 16 O 3.520801 4.503676 3.245794 2.548600 2.059887 17 H 4.106302 4.946141 3.250388 2.647085 2.242378 18 C 4.624796 4.747312 4.464888 4.572770 2.716689 19 H 5.407505 5.086278 4.493649 4.975510 2.550295 20 H 4.991614 5.104501 5.279912 5.351024 3.753842 21 H 4.891543 5.486202 4.958127 4.806728 2.996606 22 C 4.037172 2.952444 4.347728 4.690607 4.271505 23 H 4.986290 3.966017 5.032420 5.510395 4.526110 24 H 4.475921 2.830289 4.582561 5.094495 4.948906 25 H 3.680282 3.272440 4.898944 4.857954 4.822139 26 C 4.705765 2.941657 2.871416 4.051676 2.775023 27 H 5.106391 2.845247 3.256892 4.547269 3.753298 28 H 5.525954 3.966594 3.836407 4.969131 3.142877 29 H 4.881542 3.225801 2.243296 3.693147 2.173671 16 17 18 19 20 16 O 0.000000 17 H 0.969224 0.000000 18 C 3.107362 3.902604 0.000000 19 H 3.560104 4.170464 1.097465 0.000000 20 H 4.066802 4.922000 1.096606 1.773796 0.000000 21 H 2.819650 3.590322 1.095954 1.769339 1.771686 22 C 4.973455 5.747141 3.247032 3.614670 2.997651 23 H 5.393651 6.179151 3.051900 3.248227 2.572897 24 H 5.796253 6.496271 4.283640 4.526745 4.060723 25 H 5.091211 5.946909 3.496740 4.131096 3.090784 26 C 4.368756 4.814310 3.267163 2.984931 3.685650 27 H 5.305578 5.712298 4.288070 4.028836 4.571551 28 H 4.817859 5.302022 3.045781 2.508268 3.322508 29 H 4.013589 4.254231 3.571058 3.163948 4.243844 21 22 23 24 25 21 H 0.000000 22 C 4.241204 0.000000 23 H 4.093223 1.096878 0.000000 24 H 5.300256 1.097432 1.765411 0.000000 25 H 4.332544 1.092149 1.765168 1.765953 0.000000 26 C 4.237611 2.468920 2.680689 2.702717 3.461718 27 H 5.291025 2.678039 2.980605 2.444403 3.710617 28 H 4.057917 2.704097 2.449160 3.052279 3.720913 29 H 4.369076 3.464789 3.715958 3.720196 4.374976 26 27 28 29 26 C 0.000000 27 H 1.097232 0.000000 28 H 1.096923 1.764844 0.000000 29 H 1.092709 1.763039 1.764969 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095006 0.005827 0.284233 2 6 0 -0.192571 0.668292 -0.337865 3 6 0 -1.273710 0.261372 0.700661 4 6 0 -0.844017 -1.176883 1.134200 5 6 0 0.450625 -1.417472 0.323206 6 6 0 0.025364 -1.639928 -1.146929 7 6 0 -0.436149 -0.218527 -1.592902 8 1 0 0.149216 0.151505 -2.441601 9 1 0 -1.487695 -0.190809 -1.885075 10 1 0 0.858301 -2.007021 -1.755555 11 1 0 -0.776736 -2.382213 -1.222702 12 1 0 1.090056 -2.209516 0.728802 13 1 0 -0.674079 -1.242237 2.214467 14 1 0 -1.626972 -1.899479 0.878012 15 1 0 -1.238404 0.952508 1.554452 16 8 0 -2.570776 0.339245 0.108136 17 1 0 -3.221722 0.212357 0.814935 18 6 0 -0.165143 2.163215 -0.627910 19 1 0 0.045500 2.747776 0.276716 20 1 0 0.596120 2.414445 -1.376179 21 1 0 -1.136571 2.491639 -1.014664 22 6 0 2.344911 0.103476 -0.609978 23 1 0 2.709049 1.137287 -0.652162 24 1 0 3.155309 -0.507951 -0.193121 25 1 0 2.178180 -0.227884 -1.637203 26 6 0 1.504446 0.546961 1.668729 27 1 0 2.346770 -0.034209 2.064519 28 1 0 1.839162 1.588772 1.592351 29 1 0 0.708148 0.513073 2.416240 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4738984 1.1074335 1.0390658 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.8162846299 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 201 RedAO= T EigKep= 1.41D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556355/Gau-13590.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000847 0.001349 -0.000894 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.114868356 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0097 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 0.000006579 0.000023205 0.000120761 2 6 0.000285262 -0.000432652 -0.000243460 3 6 -0.000199080 -0.000209517 0.000036405 4 6 0.000092362 0.000167444 0.000278295 5 6 -0.000162035 0.000217354 -0.000016998 6 6 0.000001101 0.000055607 -0.000021981 7 6 0.000196731 0.000089104 0.000020200 8 1 0.000100958 -0.000056180 0.000131294 9 1 -0.000195143 -0.000044316 0.000002972 10 1 -0.000029413 -0.000079716 0.000005048 11 1 -0.000125684 0.000002764 -0.000046811 12 1 -0.000003473 -0.000043838 0.000058718 13 1 0.000081857 -0.000103166 -0.000023236 14 1 0.000083602 0.000063392 -0.000156760 15 1 -0.000048313 0.000173290 -0.000087467 16 8 0.000225382 0.000416125 0.000107293 17 1 -0.000226372 -0.000311320 -0.000127089 18 6 -0.000052171 0.000068291 0.000046455 19 1 -0.000038623 -0.000041929 0.000040782 20 1 0.000071986 0.000020623 0.000028699 21 1 -0.000046272 0.000034083 -0.000076447 22 6 0.000195318 0.000093904 -0.000093978 23 1 -0.000025567 -0.000084864 -0.000003126 24 1 -0.000053221 -0.000056843 0.000094135 25 1 -0.000095519 0.000075213 -0.000095535 26 6 -0.000215658 -0.000109840 0.000034861 27 1 0.000053523 0.000030628 0.000060973 28 1 0.000126647 -0.000004073 -0.000033825 29 1 -0.000004765 0.000047225 -0.000040178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432652 RMS 0.000130504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289913 RMS 0.000059596 Search for a local minimum. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.39D-05 DEPred=-2.14D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.87D-02 DXNew= 1.2229D+00 2.0606D-01 Trust test= 1.11D+00 RLast= 6.87D-02 DXMaxT set to 7.27D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00160 0.00239 0.00298 0.00388 0.00806 Eigenvalues --- 0.01021 0.01928 0.02258 0.02738 0.02928 Eigenvalues --- 0.03558 0.03799 0.04235 0.04279 0.04356 Eigenvalues --- 0.05027 0.05071 0.05124 0.05153 0.05222 Eigenvalues --- 0.05304 0.05426 0.05544 0.05554 0.05599 Eigenvalues --- 0.05755 0.06007 0.06330 0.06739 0.06826 Eigenvalues --- 0.06847 0.07129 0.07604 0.08103 0.08985 Eigenvalues --- 0.09148 0.10575 0.11195 0.12721 0.13913 Eigenvalues --- 0.15830 0.15949 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16057 0.16087 0.16220 Eigenvalues --- 0.17442 0.21851 0.23587 0.25181 0.25612 Eigenvalues --- 0.26404 0.27721 0.28089 0.28207 0.28427 Eigenvalues --- 0.29131 0.30632 0.31709 0.32029 0.32056 Eigenvalues --- 0.32068 0.32093 0.32143 0.32196 0.32205 Eigenvalues --- 0.32228 0.32234 0.32259 0.32268 0.32366 Eigenvalues --- 0.32529 0.32599 0.32786 0.34755 0.44432 Eigenvalues --- 0.58398 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.70100894D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.72025 -0.60892 -0.06552 -0.04582 Iteration 1 RMS(Cart)= 0.00511233 RMS(Int)= 0.00002730 Iteration 2 RMS(Cart)= 0.00003080 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97817 -0.00010 0.00005 -0.00006 -0.00001 2.97816 R2 2.95337 -0.00014 0.00014 -0.00084 -0.00071 2.95267 R3 2.91006 0.00002 0.00005 0.00011 0.00017 2.91023 R4 2.91367 -0.00005 -0.00024 -0.00015 -0.00039 2.91328 R5 2.93546 -0.00014 0.00022 -0.00109 -0.00087 2.93459 R6 2.94027 -0.00001 0.00142 -0.00066 0.00076 2.94103 R7 2.87814 0.00011 -0.00020 0.00048 0.00028 2.87842 R8 2.95256 -0.00007 -0.00005 -0.00003 -0.00007 2.95248 R9 2.07687 0.00015 0.00048 0.00034 0.00082 2.07769 R10 2.69876 -0.00005 0.00002 -0.00017 -0.00016 2.69860 R11 2.92248 0.00014 -0.00040 0.00100 0.00061 2.92309 R12 2.07020 0.00002 0.00022 0.00010 0.00032 2.07052 R13 2.07078 -0.00008 0.00052 -0.00043 0.00009 2.07087 R14 2.92244 0.00006 -0.00155 0.00074 -0.00081 2.92163 R15 2.07071 -0.00004 0.00090 -0.00039 0.00051 2.07122 R16 2.94717 -0.00004 0.00056 -0.00067 -0.00011 2.94706 R17 2.06920 0.00005 0.00042 0.00008 0.00050 2.06970 R18 2.07017 -0.00009 0.00049 -0.00043 0.00006 2.07023 R19 2.06998 -0.00010 0.00027 -0.00041 -0.00015 2.06983 R20 2.06308 -0.00004 0.00042 -0.00016 0.00026 2.06334 R21 1.83157 -0.00029 -0.00011 -0.00055 -0.00066 1.83091 R22 2.07391 -0.00006 0.00055 -0.00036 0.00019 2.07409 R23 2.07229 -0.00008 0.00046 -0.00038 0.00008 2.07237 R24 2.07105 -0.00008 0.00063 -0.00045 0.00018 2.07123 R25 2.07280 -0.00006 0.00048 -0.00033 0.00015 2.07295 R26 2.07385 -0.00009 0.00045 -0.00040 0.00005 2.07390 R27 2.06386 -0.00004 0.00033 -0.00026 0.00008 2.06394 R28 2.07347 -0.00006 0.00038 -0.00029 0.00010 2.07356 R29 2.07288 -0.00008 0.00054 -0.00042 0.00013 2.07301 R30 2.06492 -0.00001 0.00022 -0.00004 0.00018 2.06510 A1 1.62663 -0.00003 0.00101 -0.00089 0.00012 1.62675 A2 1.99024 0.00006 -0.00292 0.00272 -0.00020 1.99005 A3 2.00852 0.00001 0.00014 -0.00008 0.00006 2.00858 A4 1.98984 0.00002 0.00109 0.00010 0.00120 1.99103 A5 1.98966 0.00001 0.00000 -0.00098 -0.00098 1.98868 A6 1.85837 -0.00006 0.00062 -0.00077 -0.00015 1.85822 A7 1.76665 0.00001 -0.00110 -0.00038 -0.00148 1.76517 A8 1.77902 0.00006 -0.00132 0.00257 0.00125 1.78027 A9 2.06354 -0.00004 0.00130 -0.00086 0.00044 2.06398 A10 1.85564 0.00006 0.00060 -0.00045 0.00014 1.85579 A11 1.97901 -0.00003 0.00009 -0.00026 -0.00016 1.97886 A12 1.99177 -0.00004 0.00019 -0.00040 -0.00021 1.99156 A13 1.80826 0.00005 0.00011 -0.00052 -0.00043 1.80784 A14 1.90952 -0.00003 -0.00082 -0.00026 -0.00107 1.90845 A15 1.91820 -0.00003 0.00107 -0.00034 0.00074 1.91894 A16 1.93316 -0.00004 0.00095 -0.00073 0.00022 1.93338 A17 1.99885 0.00001 -0.00020 0.00060 0.00041 1.99926 A18 1.89358 0.00003 -0.00107 0.00112 0.00004 1.89362 A19 1.80074 -0.00011 0.00064 -0.00033 0.00029 1.80103 A20 1.95109 0.00008 0.00060 0.00035 0.00096 1.95205 A21 1.92372 0.00009 -0.00097 0.00162 0.00066 1.92438 A22 1.95840 0.00000 0.00076 -0.00055 0.00021 1.95861 A23 1.95298 0.00004 -0.00176 0.00069 -0.00107 1.95191 A24 1.87762 -0.00009 0.00067 -0.00161 -0.00095 1.87667 A25 1.78908 0.00001 0.00071 -0.00089 -0.00020 1.78889 A26 1.79330 0.00001 -0.00075 0.00050 -0.00025 1.79305 A27 2.01186 -0.00001 0.00002 0.00017 0.00020 2.01206 A28 1.86574 0.00005 -0.00086 0.00147 0.00061 1.86636 A29 1.98980 -0.00003 0.00009 -0.00022 -0.00013 1.98967 A30 1.99146 -0.00003 0.00066 -0.00087 -0.00021 1.99125 A31 1.79478 -0.00002 0.00011 -0.00034 -0.00024 1.79454 A32 1.94705 0.00003 -0.00172 0.00121 -0.00051 1.94654 A33 1.94396 0.00004 0.00065 0.00027 0.00093 1.94488 A34 1.95165 0.00003 -0.00026 0.00020 -0.00005 1.95160 A35 1.96179 -0.00002 0.00071 -0.00032 0.00039 1.96217 A36 1.86644 -0.00005 0.00046 -0.00094 -0.00048 1.86596 A37 1.81572 -0.00005 0.00045 -0.00036 0.00008 1.81579 A38 1.92705 0.00002 0.00066 -0.00017 0.00050 1.92755 A39 1.93070 0.00008 -0.00233 0.00217 -0.00016 1.93054 A40 1.95121 0.00000 0.00036 -0.00015 0.00022 1.95143 A41 1.96568 0.00005 -0.00053 0.00088 0.00035 1.96603 A42 1.87422 -0.00010 0.00130 -0.00223 -0.00092 1.87330 A43 1.87579 0.00007 -0.00045 0.00062 0.00017 1.87596 A44 1.94904 0.00003 0.00028 0.00013 0.00040 1.94945 A45 1.94692 0.00001 0.00050 -0.00013 0.00037 1.94728 A46 1.92344 0.00005 -0.00031 0.00048 0.00017 1.92361 A47 1.88303 -0.00003 -0.00023 -0.00011 -0.00033 1.88269 A48 1.87695 -0.00004 -0.00021 -0.00012 -0.00033 1.87662 A49 1.88165 -0.00004 -0.00006 -0.00028 -0.00034 1.88131 A50 1.93002 0.00004 -0.00150 0.00074 -0.00077 1.92926 A51 1.92141 0.00002 0.00086 -0.00009 0.00078 1.92218 A52 1.98560 0.00018 -0.00099 0.00162 0.00063 1.98623 A53 1.86980 -0.00002 0.00029 -0.00011 0.00018 1.86998 A54 1.87598 -0.00012 0.00056 -0.00111 -0.00055 1.87542 A55 1.87650 -0.00012 0.00091 -0.00122 -0.00030 1.87620 A56 1.91970 0.00003 -0.00073 0.00050 -0.00023 1.91947 A57 1.93033 0.00013 -0.00022 0.00106 0.00083 1.93116 A58 1.99311 0.00004 -0.00044 0.00026 -0.00018 1.99293 A59 1.86912 -0.00005 0.00009 -0.00005 0.00004 1.86916 A60 1.87156 -0.00006 0.00025 -0.00082 -0.00058 1.87098 A61 1.87492 -0.00010 0.00113 -0.00104 0.00009 1.87501 D1 0.97070 0.00006 0.00044 0.00251 0.00294 0.97365 D2 -0.94141 -0.00003 0.00050 0.00237 0.00287 -0.93854 D3 -3.14018 0.00000 0.00048 0.00136 0.00184 -3.13835 D4 3.03206 0.00008 0.00134 0.00298 0.00431 3.03637 D5 1.11994 -0.00001 0.00140 0.00283 0.00424 1.12418 D6 -1.07883 0.00003 0.00139 0.00182 0.00320 -1.07563 D7 -1.09610 0.00006 -0.00018 0.00416 0.00398 -1.09212 D8 -3.00822 -0.00002 -0.00011 0.00402 0.00391 -3.00431 D9 1.07620 0.00001 -0.00013 0.00301 0.00288 1.07908 D10 -0.96577 -0.00004 0.00234 -0.00165 0.00070 -0.96508 D11 0.96844 0.00003 0.00141 -0.00020 0.00121 0.96965 D12 -3.13768 -0.00000 0.00171 -0.00083 0.00088 -3.13680 D13 -3.02747 -0.00010 0.00478 -0.00429 0.00049 -3.02697 D14 -1.09325 -0.00003 0.00385 -0.00284 0.00101 -1.09225 D15 1.08381 -0.00006 0.00415 -0.00347 0.00068 1.08449 D16 1.11665 -0.00004 0.00305 -0.00253 0.00052 1.11717 D17 3.05086 0.00002 0.00212 -0.00108 0.00104 3.05190 D18 -1.05526 -0.00001 0.00242 -0.00171 0.00071 -1.05455 D19 1.23306 0.00000 0.00749 0.00185 0.00934 1.24241 D20 -2.98734 0.00002 0.00745 0.00212 0.00957 -2.97777 D21 -0.87997 0.00001 0.00858 0.00160 0.01018 -0.86978 D22 3.07258 0.00001 0.00769 0.00239 0.01008 3.08266 D23 -1.14782 0.00003 0.00765 0.00266 0.01031 -1.13751 D24 0.95955 0.00002 0.00878 0.00214 0.01092 0.97047 D25 -1.00123 -0.00001 0.00892 0.00060 0.00953 -0.99170 D26 1.06155 0.00001 0.00889 0.00087 0.00976 1.07131 D27 -3.11426 -0.00000 0.01002 0.00035 0.01037 -3.10389 D28 3.04671 -0.00005 0.01117 -0.00462 0.00655 3.05327 D29 -1.17540 -0.00001 0.01070 -0.00372 0.00697 -1.16843 D30 0.94181 -0.00002 0.01170 -0.00410 0.00759 0.94940 D31 1.19650 -0.00002 0.00981 -0.00285 0.00697 1.20346 D32 -3.02562 0.00002 0.00934 -0.00196 0.00738 -3.01823 D33 -0.90841 0.00001 0.01034 -0.00234 0.00800 -0.90041 D34 -1.01298 -0.00000 0.00792 -0.00171 0.00621 -1.00677 D35 1.04809 0.00003 0.00745 -0.00081 0.00663 1.05472 D36 -3.11789 0.00003 0.00845 -0.00120 0.00725 -3.11064 D37 -0.63602 -0.00004 -0.00322 -0.00167 -0.00489 -0.64091 D38 1.42629 -0.00008 -0.00244 -0.00291 -0.00535 1.42094 D39 -2.77946 -0.00007 -0.00361 -0.00191 -0.00551 -2.78497 D40 1.21617 0.00004 -0.00487 0.00084 -0.00403 1.21214 D41 -3.00471 0.00001 -0.00409 -0.00039 -0.00449 -3.00920 D42 -0.92727 0.00002 -0.00526 0.00061 -0.00465 -0.93192 D43 -2.86446 0.00001 -0.00411 -0.00019 -0.00430 -2.86876 D44 -0.80215 -0.00002 -0.00333 -0.00143 -0.00476 -0.80691 D45 1.27529 -0.00001 -0.00450 -0.00042 -0.00492 1.27037 D46 0.59160 -0.00002 -0.00165 -0.00413 -0.00578 0.58583 D47 -1.50438 -0.00000 -0.00267 -0.00366 -0.00633 -1.51071 D48 2.70659 0.00005 -0.00323 -0.00216 -0.00540 2.70120 D49 -1.25167 -0.00007 -0.00016 -0.00451 -0.00467 -1.25634 D50 2.93553 -0.00006 -0.00118 -0.00405 -0.00522 2.93031 D51 0.86332 0.00000 -0.00175 -0.00255 -0.00429 0.85903 D52 2.83669 -0.00005 -0.00087 -0.00356 -0.00443 2.83226 D53 0.74070 -0.00003 -0.00189 -0.00310 -0.00498 0.73572 D54 -1.33151 0.00003 -0.00245 -0.00160 -0.00405 -1.33556 D55 -1.01358 0.00002 0.00670 -0.00234 0.00436 -1.00922 D56 1.09511 0.00002 0.00694 -0.00248 0.00447 1.09958 D57 -3.09857 0.00001 0.00699 -0.00259 0.00440 -3.09417 D58 1.04978 -0.00002 0.00628 -0.00375 0.00252 1.05230 D59 -3.12472 -0.00002 0.00652 -0.00389 0.00263 -3.12209 D60 -1.03521 -0.00003 0.00657 -0.00400 0.00256 -1.03265 D61 -3.10506 0.00000 0.00731 -0.00489 0.00243 -3.10263 D62 -0.99638 -0.00000 0.00756 -0.00502 0.00254 -0.99384 D63 1.09313 -0.00001 0.00760 -0.00513 0.00247 1.09560 D64 0.02319 0.00002 0.00489 0.00053 0.00542 0.02861 D65 2.13107 -0.00000 0.00649 -0.00016 0.00633 2.13740 D66 -2.06476 -0.00001 0.00707 -0.00087 0.00620 -2.05857 D67 -2.02264 0.00004 0.00535 0.00145 0.00680 -2.01584 D68 0.08524 0.00002 0.00694 0.00077 0.00771 0.09294 D69 2.17259 0.00001 0.00752 0.00006 0.00758 2.18016 D70 2.11235 0.00002 0.00617 0.00009 0.00626 2.11861 D71 -2.06296 0.00000 0.00777 -0.00059 0.00717 -2.05579 D72 0.02439 -0.00001 0.00834 -0.00130 0.00704 0.03143 D73 -2.99344 -0.00014 -0.01336 -0.00682 -0.02019 -3.01363 D74 1.26312 -0.00019 -0.01412 -0.00631 -0.02042 1.24271 D75 -0.90625 -0.00017 -0.01438 -0.00665 -0.02104 -0.92729 D76 0.60618 0.00002 -0.00480 0.00090 -0.00389 0.60228 D77 -1.27312 -0.00002 -0.00396 0.00022 -0.00374 -1.27687 D78 2.79261 0.00000 -0.00422 0.00036 -0.00386 2.78875 D79 -1.49672 -0.00002 -0.00629 0.00097 -0.00532 -1.50204 D80 2.90717 -0.00005 -0.00546 0.00029 -0.00517 2.90200 D81 0.68972 -0.00003 -0.00571 0.00043 -0.00528 0.68443 D82 2.67384 0.00008 -0.00642 0.00296 -0.00346 2.67038 D83 0.79455 0.00004 -0.00559 0.00227 -0.00332 0.79123 D84 -1.42290 0.00006 -0.00584 0.00242 -0.00343 -1.42634 D85 -0.63758 -0.00005 -0.00145 -0.00338 -0.00483 -0.64241 D86 1.45671 -0.00002 -0.00254 -0.00274 -0.00527 1.45143 D87 -2.74233 -0.00003 -0.00267 -0.00293 -0.00560 -2.74793 D88 1.23874 -0.00002 -0.00125 -0.00367 -0.00493 1.23380 D89 -2.95016 0.00001 -0.00234 -0.00303 -0.00538 -2.95554 D90 -0.86601 -0.00000 -0.00248 -0.00322 -0.00571 -0.87172 D91 -2.82798 -0.00004 -0.00134 -0.00343 -0.00477 -2.83275 D92 -0.73369 -0.00001 -0.00243 -0.00279 -0.00522 -0.73891 D93 1.35045 -0.00002 -0.00257 -0.00298 -0.00554 1.34491 D94 0.02231 0.00004 0.00181 0.00447 0.00628 0.02859 D95 2.10190 0.00004 0.00305 0.00398 0.00703 2.10892 D96 -2.06915 -0.00005 0.00463 0.00161 0.00624 -2.06291 D97 -2.06880 0.00001 0.00392 0.00313 0.00705 -2.06175 D98 0.01079 0.00001 0.00515 0.00265 0.00780 0.01859 D99 2.12293 -0.00009 0.00673 0.00028 0.00701 2.12994 D100 2.11477 0.00006 0.00301 0.00443 0.00743 2.12220 D101 -2.08883 0.00006 0.00424 0.00394 0.00818 -2.08065 D102 0.02331 -0.00003 0.00582 0.00157 0.00739 0.03070 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.021480 0.001800 NO RMS Displacement 0.005108 0.001200 NO Predicted change in Energy=-8.529663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012431 -0.007804 -0.019598 2 6 0 -0.016733 0.018598 1.555886 3 6 0 1.501096 0.013859 1.884103 4 6 0 2.110780 -0.916694 0.787103 5 6 0 0.882403 -1.304741 -0.069165 6 6 0 0.050019 -2.305552 0.764990 7 6 0 -0.541925 -1.406935 1.893785 8 1 0 -1.637138 -1.421232 1.893018 9 1 0 -0.213338 -1.711628 2.889466 10 1 0 -0.736132 -2.774064 0.163316 11 1 0 0.674475 -3.114726 1.159270 12 1 0 1.134441 -1.661195 -1.074513 13 1 0 2.880328 -0.404062 0.199312 14 1 0 2.578289 -1.793117 1.249944 15 1 0 1.896699 1.035608 1.792666 16 8 0 1.708355 -0.433956 3.224176 17 1 0 2.647388 -0.312686 3.429674 18 6 0 -0.780503 1.142392 2.244269 19 1 0 -0.403537 2.129796 1.948341 20 1 0 -1.850801 1.106150 2.008072 21 1 0 -0.674693 1.061232 3.332177 22 6 0 -1.375560 -0.157064 -0.669894 23 1 0 -1.957816 0.764864 -0.550131 24 1 0 -1.270546 -0.335613 -1.747627 25 1 0 -1.969699 -0.975619 -0.257772 26 6 0 0.675850 1.216250 -0.681587 27 1 0 0.731699 1.070725 -1.767741 28 1 0 0.079771 2.120580 -0.507624 29 1 0 1.690341 1.420290 -0.330309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575976 0.000000 3 C 2.416748 1.552918 0.000000 4 C 2.424854 2.447879 1.562388 0.000000 5 C 1.562483 2.280452 2.436543 1.546830 0.000000 6 C 2.428300 2.455941 2.955962 2.485187 1.546060 7 C 2.434320 1.556324 2.488510 2.915806 2.427411 8 H 2.894297 2.193736 3.450808 3.940113 3.195593 9 H 3.378852 2.193346 2.631984 3.233167 3.181147 10 H 2.871585 3.202459 3.967217 3.455986 2.198321 11 H 3.388362 3.233078 3.316132 2.651947 2.197346 12 H 2.259525 3.326545 3.419598 2.230052 1.096041 13 H 2.903408 3.226748 2.217084 1.095671 2.207942 14 H 3.373827 3.179630 2.197195 1.095857 2.203313 15 H 2.814866 2.179815 1.099469 2.206461 3.157917 16 O 3.685083 2.442115 1.428037 2.516805 3.505218 17 H 4.351256 3.273892 1.951770 2.763323 4.042427 18 C 2.660224 1.523196 2.570797 3.837015 3.755755 19 H 2.935157 2.181925 2.847620 4.117204 4.185692 20 H 2.970517 2.179689 3.527560 4.612677 4.194963 21 H 3.584603 2.162223 2.815664 4.260100 4.426229 22 C 1.540027 2.613689 3.850619 3.854147 2.603159 23 H 2.181823 2.959733 4.295762 4.601011 3.547032 24 H 2.177055 3.551156 4.581876 4.265662 2.896832 25 H 2.218611 2.844627 4.196798 4.212546 2.877218 26 C 1.541642 2.630652 2.951193 2.960663 2.602522 27 H 2.176367 3.565617 3.878776 3.518370 2.924160 28 H 2.184656 2.947154 3.489813 3.876384 3.545319 29 H 2.225168 2.904578 2.630111 2.624285 2.854252 6 7 8 9 10 6 C 0.000000 7 C 1.559516 0.000000 8 H 2.213813 1.095307 0.000000 9 H 2.221599 1.091873 1.761944 0.000000 10 H 1.095238 2.213883 2.373569 2.972200 0.000000 11 H 1.095520 2.221642 2.958017 2.398015 1.760053 12 H 2.230457 3.418427 4.067612 4.187144 2.503945 13 H 3.456343 3.948267 4.930596 4.303188 4.324002 14 H 2.624866 3.209268 4.280381 3.238495 3.623314 15 H 3.953441 3.452987 4.305128 3.633528 4.909193 16 O 3.507214 2.789334 3.733499 2.331819 4.562947 17 H 4.221183 3.705138 4.684800 3.229956 5.308077 18 C 3.842701 2.584342 2.725687 2.980500 4.435195 19 H 4.612846 3.539858 3.759605 3.959600 5.229223 20 H 4.098546 2.835809 2.539005 3.376094 4.438656 21 H 4.295450 2.859798 3.026567 2.845627 4.975434 22 C 2.950792 2.971461 2.869680 4.054192 2.819893 23 H 3.897229 3.562889 3.294059 4.583343 3.811236 24 H 3.455111 3.865035 3.816707 4.951134 3.143779 25 H 2.625647 2.617971 2.221501 3.678535 2.221127 26 C 3.858411 3.872546 4.351415 4.702716 4.316267 27 H 4.275355 4.600836 5.022190 5.506738 4.545978 28 H 4.605548 4.312381 4.610346 5.129517 5.007334 29 H 4.215713 4.233533 4.908110 4.878509 4.870733 11 12 13 14 15 11 H 0.000000 12 H 2.704460 0.000000 13 H 3.624225 2.500227 0.000000 14 H 2.319349 2.739562 1.767634 0.000000 15 H 4.372675 4.009300 2.361981 2.959864 0.000000 16 O 3.538258 4.507129 3.244105 2.549842 2.060173 17 H 4.110784 4.939147 3.240038 2.635844 2.249717 18 C 4.627876 4.747781 4.469346 4.570270 2.717122 19 H 5.412001 5.086711 4.501479 4.976775 2.551973 20 H 4.991320 5.106094 5.285446 5.347648 3.754348 21 H 4.896979 5.486665 4.959849 4.802592 2.997133 22 C 4.036862 2.954020 4.350761 4.689923 4.265483 23 H 4.990213 3.965197 5.033457 5.509971 4.518770 24 H 4.467284 2.827404 4.585304 5.091491 4.944224 25 H 3.684487 3.282189 4.904934 4.860628 4.816468 26 C 4.705965 2.940133 2.874216 4.050478 2.764965 27 H 5.107707 2.847131 3.265104 4.551693 3.746326 28 H 5.526358 3.966801 3.836235 4.964742 3.125656 29 H 4.880287 3.218448 2.241613 3.689395 2.167392 16 17 18 19 20 16 O 0.000000 17 H 0.968875 0.000000 18 C 3.104754 3.908052 0.000000 19 H 3.558183 4.179499 1.097563 0.000000 20 H 4.064286 4.926231 1.096650 1.773694 0.000000 21 H 2.815345 3.596301 1.096050 1.769282 1.771582 22 C 4.975036 5.745850 3.245771 3.609669 2.998844 23 H 5.396607 6.181251 3.055694 3.243637 2.583085 24 H 5.796753 6.492701 4.284842 4.526601 4.064560 25 H 5.093667 5.945943 3.487173 4.118665 3.079277 26 C 4.363969 4.809061 3.269106 2.985995 3.691931 27 H 5.304447 5.709362 4.288137 4.027364 4.574639 28 H 4.806690 5.292991 3.044641 2.503085 3.329399 29 H 4.009104 4.249308 3.579211 3.174897 4.255161 21 22 23 24 25 21 H 0.000000 22 C 4.241702 0.000000 23 H 4.099580 1.096957 0.000000 24 H 5.301945 1.097458 1.765612 0.000000 25 H 4.325915 1.092190 1.764907 1.765811 0.000000 26 C 4.237724 2.468686 2.675299 2.707984 3.461624 27 H 5.290293 2.674561 2.968100 2.446871 3.710133 28 H 4.054073 2.707763 2.447760 3.064938 3.721452 29 H 4.374484 3.464551 3.713079 3.722745 4.375104 26 27 28 29 26 C 0.000000 27 H 1.097282 0.000000 28 H 1.096990 1.764965 0.000000 29 H 1.092804 1.762782 1.765158 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094201 0.007902 0.285631 2 6 0 -0.193614 0.666830 -0.339706 3 6 0 -1.273400 0.260285 0.699686 4 6 0 -0.844165 -1.178768 1.130893 5 6 0 0.453702 -1.416762 0.323686 6 6 0 0.034323 -1.641278 -1.147373 7 6 0 -0.436133 -0.222890 -1.593392 8 1 0 0.144056 0.149284 -2.444606 9 1 0 -1.488765 -0.200761 -1.882637 10 1 0 0.872259 -2.001569 -1.753674 11 1 0 -0.761644 -2.389790 -1.226954 12 1 0 1.094004 -2.207104 0.731950 13 1 0 -0.678467 -1.248094 2.211741 14 1 0 -1.625019 -1.901919 0.869697 15 1 0 -1.234898 0.951185 1.554090 16 8 0 -2.571641 0.340596 0.110272 17 1 0 -3.220689 0.195339 0.814798 18 6 0 -0.169103 2.161370 -0.632754 19 1 0 0.043238 2.748409 0.269986 20 1 0 0.589561 2.412599 -1.383723 21 1 0 -1.142104 2.487890 -1.017434 22 6 0 2.346299 0.110267 -0.605131 23 1 0 2.712214 1.143893 -0.637359 24 1 0 3.154900 -0.506405 -0.192465 25 1 0 2.181468 -0.211179 -1.635850 26 6 0 1.498212 0.549445 1.671332 27 1 0 2.345516 -0.025314 2.065991 28 1 0 1.823507 1.594553 1.598404 29 1 0 0.702058 0.505809 2.418630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4732731 1.1074160 1.0391245 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.8002586007 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 201 RedAO= T EigKep= 1.41D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556355/Gau-13590.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.000136 0.000621 -0.001094 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.114877734 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0097 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 -0.000254078 0.000072052 0.000103920 2 6 0.000300746 -0.000364337 -0.000052457 3 6 0.000036481 -0.000051811 0.000176752 4 6 0.000205585 0.000060932 0.000135330 5 6 -0.000084996 0.000119004 -0.000199390 6 6 -0.000068152 -0.000140530 0.000009495 7 6 0.000100583 0.000194316 -0.000071267 8 1 0.000020570 -0.000038338 0.000038059 9 1 -0.000128950 0.000005039 -0.000090214 10 1 0.000071963 0.000015230 0.000091678 11 1 -0.000070666 0.000039566 -0.000039700 12 1 -0.000040332 0.000033196 0.000207365 13 1 -0.000036061 -0.000077177 0.000051373 14 1 0.000057602 0.000079157 -0.000072294 15 1 -0.000036189 -0.000107101 -0.000025769 16 8 -0.000183327 0.000255071 -0.000055821 17 1 0.000110755 -0.000170796 -0.000042646 18 6 -0.000089619 0.000144624 0.000072170 19 1 -0.000012254 -0.000118402 0.000042500 20 1 0.000105525 -0.000012663 -0.000016602 21 1 -0.000032907 0.000004761 -0.000146874 22 6 0.000124139 0.000099613 -0.000034173 23 1 -0.000011765 -0.000139968 -0.000024925 24 1 -0.000005025 -0.000009314 0.000103223 25 1 -0.000038907 0.000022442 -0.000016672 26 6 -0.000072545 0.000048081 -0.000094323 27 1 0.000016697 0.000037088 0.000082126 28 1 0.000122334 -0.000063426 -0.000039369 29 1 -0.000107209 0.000063693 -0.000091493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364337 RMS 0.000109190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209959 RMS 0.000055733 Search for a local minimum. Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.38D-06 DEPred=-8.53D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 6.77D-02 DXNew= 1.2229D+00 2.0300D-01 Trust test= 1.10D+00 RLast= 6.77D-02 DXMaxT set to 7.27D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00123 0.00238 0.00338 0.00389 0.00719 Eigenvalues --- 0.00841 0.02158 0.02302 0.02812 0.02976 Eigenvalues --- 0.03561 0.03805 0.04257 0.04315 0.04369 Eigenvalues --- 0.05035 0.05071 0.05122 0.05150 0.05194 Eigenvalues --- 0.05298 0.05423 0.05535 0.05568 0.05596 Eigenvalues --- 0.05785 0.06044 0.06313 0.06733 0.06823 Eigenvalues --- 0.06849 0.07156 0.07593 0.08081 0.08981 Eigenvalues --- 0.09139 0.10573 0.11156 0.12688 0.14230 Eigenvalues --- 0.15676 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.16053 0.16183 0.16370 Eigenvalues --- 0.17429 0.21969 0.23624 0.25319 0.25636 Eigenvalues --- 0.26428 0.27724 0.28093 0.28275 0.28634 Eigenvalues --- 0.29143 0.30656 0.31932 0.32033 0.32059 Eigenvalues --- 0.32092 0.32120 0.32191 0.32198 0.32209 Eigenvalues --- 0.32231 0.32240 0.32259 0.32269 0.32376 Eigenvalues --- 0.32553 0.32703 0.32845 0.37422 0.44650 Eigenvalues --- 0.58972 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.14338596D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19958 0.26318 -0.41029 -0.10106 0.04858 Iteration 1 RMS(Cart)= 0.00307473 RMS(Int)= 0.00001773 Iteration 2 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97816 -0.00007 -0.00027 0.00020 -0.00007 2.97809 R2 2.95267 -0.00001 -0.00061 0.00034 -0.00028 2.95239 R3 2.91023 -0.00007 -0.00032 0.00023 -0.00009 2.91014 R4 2.91328 0.00011 -0.00062 0.00065 0.00004 2.91332 R5 2.93459 0.00000 -0.00087 0.00048 -0.00040 2.93419 R6 2.94103 -0.00014 0.00011 0.00008 0.00019 2.94122 R7 2.87842 0.00001 0.00077 -0.00067 0.00010 2.87852 R8 2.95248 -0.00005 0.00042 -0.00073 -0.00031 2.95217 R9 2.07769 -0.00011 0.00089 -0.00069 0.00020 2.07789 R10 2.69860 -0.00013 -0.00014 -0.00010 -0.00024 2.69835 R11 2.92309 0.00018 -0.00037 0.00088 0.00050 2.92359 R12 2.07052 -0.00009 0.00072 -0.00071 0.00000 2.07052 R13 2.07087 -0.00007 0.00033 -0.00034 -0.00001 2.07086 R14 2.92163 0.00005 -0.00123 0.00081 -0.00042 2.92121 R15 2.07122 -0.00021 0.00130 -0.00132 -0.00003 2.07119 R16 2.94706 -0.00009 0.00077 -0.00071 0.00006 2.94712 R17 2.06970 -0.00011 0.00072 -0.00066 0.00006 2.06976 R18 2.07023 -0.00008 0.00049 -0.00054 -0.00005 2.07018 R19 2.06983 -0.00002 0.00034 -0.00040 -0.00006 2.06977 R20 2.06334 -0.00012 0.00070 -0.00074 -0.00004 2.06330 R21 1.83091 0.00008 -0.00079 0.00060 -0.00020 1.83071 R22 2.07409 -0.00012 0.00055 -0.00062 -0.00007 2.07403 R23 2.07237 -0.00010 0.00046 -0.00054 -0.00008 2.07229 R24 2.07123 -0.00015 0.00068 -0.00078 -0.00010 2.07113 R25 2.07295 -0.00011 0.00051 -0.00059 -0.00008 2.07287 R26 2.07390 -0.00010 0.00043 -0.00053 -0.00010 2.07380 R27 2.06394 -0.00000 0.00050 -0.00042 0.00009 2.06403 R28 2.07356 -0.00009 0.00042 -0.00048 -0.00006 2.07350 R29 2.07301 -0.00012 0.00055 -0.00065 -0.00010 2.07291 R30 2.06510 -0.00012 0.00045 -0.00058 -0.00012 2.06497 A1 1.62675 -0.00006 0.00146 -0.00157 -0.00011 1.62664 A2 1.99005 0.00004 -0.00128 0.00048 -0.00080 1.98924 A3 2.00858 0.00007 0.00024 0.00084 0.00108 2.00966 A4 1.99103 0.00001 0.00054 -0.00043 0.00011 1.99114 A5 1.98868 0.00004 -0.00083 0.00079 -0.00003 1.98865 A6 1.85822 -0.00007 -0.00005 -0.00016 -0.00021 1.85801 A7 1.76517 0.00009 -0.00057 0.00115 0.00058 1.76575 A8 1.78027 0.00002 -0.00092 0.00038 -0.00054 1.77973 A9 2.06398 -0.00009 0.00100 -0.00106 -0.00006 2.06392 A10 1.85579 0.00001 -0.00015 0.00035 0.00020 1.85599 A11 1.97886 0.00000 0.00022 -0.00016 0.00006 1.97891 A12 1.99156 -0.00001 0.00019 -0.00037 -0.00018 1.99137 A13 1.80784 0.00002 -0.00000 -0.00012 -0.00012 1.80771 A14 1.90845 0.00002 -0.00111 0.00060 -0.00050 1.90794 A15 1.91894 -0.00005 0.00060 -0.00031 0.00029 1.91922 A16 1.93338 -0.00006 0.00096 -0.00113 -0.00018 1.93320 A17 1.99926 0.00004 0.00014 0.00030 0.00044 1.99970 A18 1.89362 0.00002 -0.00062 0.00065 0.00003 1.89364 A19 1.80103 -0.00008 0.00075 -0.00071 0.00004 1.80106 A20 1.95205 0.00004 0.00133 -0.00063 0.00070 1.95275 A21 1.92438 0.00004 0.00035 -0.00005 0.00029 1.92467 A22 1.95861 0.00003 -0.00007 0.00041 0.00033 1.95894 A23 1.95191 0.00003 -0.00192 0.00124 -0.00067 1.95124 A24 1.87667 -0.00005 -0.00040 -0.00026 -0.00065 1.87603 A25 1.78889 0.00007 -0.00064 0.00127 0.00063 1.78952 A26 1.79305 -0.00001 -0.00064 0.00010 -0.00053 1.79252 A27 2.01206 -0.00001 0.00086 -0.00067 0.00018 2.01224 A28 1.86636 -0.00002 -0.00046 0.00058 0.00013 1.86649 A29 1.98967 -0.00000 0.00027 -0.00046 -0.00019 1.98948 A30 1.99125 -0.00002 0.00038 -0.00055 -0.00017 1.99108 A31 1.79454 -0.00006 0.00028 -0.00052 -0.00023 1.79430 A32 1.94654 0.00003 -0.00145 0.00095 -0.00049 1.94605 A33 1.94488 0.00004 0.00040 0.00038 0.00078 1.94566 A34 1.95160 0.00000 0.00020 -0.00045 -0.00025 1.95135 A35 1.96217 0.00002 0.00086 -0.00036 0.00051 1.96268 A36 1.86596 -0.00003 -0.00030 0.00001 -0.00029 1.86567 A37 1.81579 0.00003 0.00033 -0.00029 0.00004 1.81584 A38 1.92755 0.00002 0.00017 0.00041 0.00057 1.92812 A39 1.93054 0.00001 -0.00103 0.00068 -0.00035 1.93020 A40 1.95143 -0.00002 0.00061 -0.00043 0.00019 1.95162 A41 1.96603 0.00000 0.00029 -0.00015 0.00014 1.96616 A42 1.87330 -0.00003 -0.00037 -0.00018 -0.00055 1.87275 A43 1.87596 0.00001 0.00022 -0.00019 0.00003 1.87599 A44 1.94945 -0.00002 0.00034 -0.00019 0.00015 1.94960 A45 1.94728 -0.00005 0.00029 -0.00024 0.00005 1.94733 A46 1.92361 0.00002 0.00046 -0.00034 0.00012 1.92373 A47 1.88269 0.00003 -0.00041 0.00031 -0.00010 1.88259 A48 1.87662 0.00000 -0.00035 0.00020 -0.00016 1.87646 A49 1.88131 0.00002 -0.00038 0.00030 -0.00008 1.88123 A50 1.92926 0.00011 -0.00098 0.00080 -0.00018 1.92908 A51 1.92218 -0.00003 0.00069 -0.00029 0.00040 1.92259 A52 1.98623 0.00004 0.00011 0.00004 0.00015 1.98639 A53 1.86998 -0.00002 0.00043 -0.00026 0.00016 1.87014 A54 1.87542 -0.00008 -0.00024 -0.00021 -0.00045 1.87497 A55 1.87620 -0.00002 0.00001 -0.00011 -0.00010 1.87609 A56 1.91947 0.00001 -0.00044 0.00021 -0.00023 1.91924 A57 1.93116 0.00006 0.00030 0.00027 0.00056 1.93173 A58 1.99293 0.00012 -0.00003 0.00036 0.00033 1.99326 A59 1.86916 -0.00004 0.00027 -0.00042 -0.00015 1.86901 A60 1.87098 -0.00007 -0.00038 -0.00009 -0.00047 1.87051 A61 1.87501 -0.00010 0.00031 -0.00039 -0.00009 1.87492 D1 0.97365 -0.00002 0.00000 -0.00032 -0.00031 0.97333 D2 -0.93854 -0.00006 0.00060 -0.00114 -0.00054 -0.93909 D3 -3.13835 -0.00000 0.00045 -0.00027 0.00018 -3.13816 D4 3.03637 -0.00004 0.00102 -0.00151 -0.00049 3.03588 D5 1.12418 -0.00007 0.00162 -0.00233 -0.00072 1.12346 D6 -1.07563 -0.00002 0.00147 -0.00146 0.00001 -1.07562 D7 -1.09212 -0.00005 0.00006 -0.00062 -0.00056 -1.09268 D8 -3.00431 -0.00009 0.00065 -0.00144 -0.00079 -3.00509 D9 1.07908 -0.00003 0.00051 -0.00057 -0.00006 1.07901 D10 -0.96508 0.00003 0.00111 0.00011 0.00122 -0.96385 D11 0.96965 0.00003 0.00021 0.00119 0.00139 0.97104 D12 -3.13680 -0.00001 0.00073 0.00017 0.00090 -3.13590 D13 -3.02697 0.00002 0.00162 0.00055 0.00216 -3.02481 D14 -1.09225 0.00002 0.00072 0.00162 0.00233 -1.08991 D15 1.08449 -0.00001 0.00124 0.00060 0.00184 1.08633 D16 1.11717 0.00008 0.00191 0.00047 0.00238 1.11955 D17 3.05190 0.00008 0.00101 0.00154 0.00255 3.05445 D18 -1.05455 0.00005 0.00153 0.00052 0.00206 -1.05249 D19 1.24241 0.00003 0.00727 -0.00032 0.00696 1.24937 D20 -2.97777 0.00005 0.00763 -0.00033 0.00730 -2.97047 D21 -0.86978 0.00003 0.00822 -0.00066 0.00757 -0.86222 D22 3.08266 -0.00002 0.00865 -0.00224 0.00642 3.08908 D23 -1.13751 -0.00000 0.00901 -0.00225 0.00676 -1.13076 D24 0.97047 -0.00002 0.00960 -0.00258 0.00703 0.97750 D25 -0.99170 -0.00002 0.00793 -0.00163 0.00629 -0.98540 D26 1.07131 -0.00000 0.00828 -0.00165 0.00664 1.07794 D27 -3.10389 -0.00002 0.00888 -0.00197 0.00690 -3.09699 D28 3.05327 -0.00002 0.00669 -0.00075 0.00594 3.05921 D29 -1.16843 -0.00002 0.00693 -0.00097 0.00596 -1.16247 D30 0.94940 -0.00002 0.00753 -0.00103 0.00650 0.95590 D31 1.20346 0.00000 0.00523 0.00023 0.00546 1.20892 D32 -3.01823 -0.00000 0.00547 0.00001 0.00547 -3.01276 D33 -0.90041 -0.00000 0.00607 -0.00005 0.00602 -0.89439 D34 -1.00677 0.00002 0.00514 0.00036 0.00550 -1.00128 D35 1.05472 0.00002 0.00537 0.00014 0.00551 1.06023 D36 -3.11064 0.00002 0.00598 0.00008 0.00606 -3.10459 D37 -0.64091 -0.00001 -0.00024 -0.00033 -0.00057 -0.64147 D38 1.42094 -0.00006 0.00035 -0.00142 -0.00107 1.41987 D39 -2.78497 -0.00005 -0.00071 -0.00045 -0.00117 -2.78614 D40 1.21214 0.00004 -0.00148 0.00060 -0.00088 1.21126 D41 -3.00920 -0.00000 -0.00089 -0.00050 -0.00139 -3.01059 D42 -0.93192 0.00001 -0.00196 0.00047 -0.00148 -0.93341 D43 -2.86876 0.00004 -0.00121 0.00028 -0.00093 -2.86968 D44 -0.80691 -0.00001 -0.00062 -0.00082 -0.00143 -0.80834 D45 1.27037 0.00000 -0.00168 0.00015 -0.00153 1.26884 D46 0.58583 0.00007 -0.00130 0.00092 -0.00037 0.58546 D47 -1.51071 0.00006 -0.00230 0.00139 -0.00091 -1.51162 D48 2.70120 0.00009 -0.00129 0.00092 -0.00037 2.70083 D49 -1.25634 -0.00004 -0.00030 -0.00057 -0.00087 -1.25720 D50 2.93031 -0.00004 -0.00130 -0.00010 -0.00140 2.92891 D51 0.85903 -0.00002 -0.00029 -0.00057 -0.00086 0.85817 D52 2.83226 -0.00004 -0.00060 -0.00038 -0.00097 2.83129 D53 0.73572 -0.00004 -0.00160 0.00009 -0.00150 0.73421 D54 -1.33556 -0.00002 -0.00059 -0.00038 -0.00096 -1.33652 D55 -1.00922 -0.00005 0.00339 -0.00357 -0.00018 -1.00940 D56 1.09958 -0.00005 0.00330 -0.00347 -0.00017 1.09941 D57 -3.09417 -0.00005 0.00331 -0.00347 -0.00016 -3.09433 D58 1.05230 0.00001 0.00357 -0.00296 0.00062 1.05292 D59 -3.12209 -0.00000 0.00349 -0.00286 0.00063 -3.12146 D60 -1.03265 0.00000 0.00349 -0.00286 0.00064 -1.03201 D61 -3.10263 0.00001 0.00369 -0.00290 0.00079 -3.10184 D62 -0.99384 0.00000 0.00360 -0.00280 0.00080 -0.99304 D63 1.09560 0.00000 0.00361 -0.00280 0.00081 1.09641 D64 0.02861 -0.00001 0.00123 -0.00014 0.00110 0.02971 D65 2.13740 0.00001 0.00227 -0.00040 0.00188 2.13928 D66 -2.05857 -0.00001 0.00289 -0.00117 0.00172 -2.05685 D67 -2.01584 -0.00002 0.00208 -0.00024 0.00184 -2.01401 D68 0.09294 -0.00001 0.00312 -0.00051 0.00262 0.09556 D69 2.18016 -0.00002 0.00373 -0.00127 0.00246 2.18262 D70 2.11861 -0.00003 0.00204 -0.00043 0.00161 2.12022 D71 -2.05579 -0.00002 0.00308 -0.00070 0.00239 -2.05340 D72 0.03143 -0.00004 0.00369 -0.00147 0.00223 0.03366 D73 -3.01363 -0.00011 -0.01074 -0.00599 -0.01673 -3.03036 D74 1.24271 -0.00013 -0.01123 -0.00581 -0.01705 1.22566 D75 -0.92729 -0.00010 -0.01210 -0.00505 -0.01715 -0.94444 D76 0.60228 0.00000 -0.00177 0.00051 -0.00125 0.60103 D77 -1.27687 -0.00001 -0.00067 -0.00029 -0.00096 -1.27782 D78 2.78875 0.00003 -0.00100 0.00030 -0.00070 2.78806 D79 -1.50204 -0.00001 -0.00377 0.00149 -0.00228 -1.50432 D80 2.90200 -0.00002 -0.00268 0.00069 -0.00199 2.90001 D81 0.68443 0.00002 -0.00301 0.00128 -0.00173 0.68270 D82 2.67038 0.00002 -0.00185 0.00064 -0.00121 2.66917 D83 0.79123 0.00000 -0.00075 -0.00016 -0.00091 0.79032 D84 -1.42634 0.00004 -0.00108 0.00042 -0.00065 -1.42699 D85 -0.64241 -0.00002 -0.00012 -0.00127 -0.00139 -0.64380 D86 1.45143 -0.00004 -0.00043 -0.00164 -0.00206 1.44937 D87 -2.74793 -0.00003 -0.00151 -0.00073 -0.00224 -2.75017 D88 1.23380 0.00004 -0.00123 0.00036 -0.00086 1.23294 D89 -2.95554 0.00002 -0.00153 -0.00001 -0.00154 -2.95708 D90 -0.87172 0.00003 -0.00261 0.00090 -0.00172 -0.87344 D91 -2.83275 0.00001 -0.00096 -0.00018 -0.00114 -2.83389 D92 -0.73891 -0.00001 -0.00127 -0.00055 -0.00181 -0.74072 D93 1.34491 -0.00000 -0.00235 0.00036 -0.00199 1.34292 D94 0.02859 -0.00002 0.00079 0.00022 0.00101 0.02960 D95 2.10892 0.00001 0.00150 0.00031 0.00181 2.11074 D96 -2.06291 -0.00005 0.00167 -0.00034 0.00133 -2.06158 D97 -2.06175 -0.00002 0.00223 -0.00038 0.00185 -2.05990 D98 0.01859 0.00001 0.00294 -0.00029 0.00266 0.02124 D99 2.12994 -0.00005 0.00311 -0.00094 0.00217 2.13211 D100 2.12220 0.00000 0.00187 0.00018 0.00205 2.12425 D101 -2.08065 0.00003 0.00258 0.00027 0.00285 -2.07780 D102 0.03070 -0.00003 0.00275 -0.00038 0.00237 0.03307 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.020305 0.001800 NO RMS Displacement 0.003075 0.001200 NO Predicted change in Energy=-4.885003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012977 -0.007297 -0.019448 2 6 0 -0.016483 0.019210 1.555993 3 6 0 1.500893 0.015145 1.885324 4 6 0 2.111457 -0.915845 0.789416 5 6 0 0.883825 -1.303487 -0.068582 6 6 0 0.050515 -2.304649 0.763812 7 6 0 -0.541551 -1.406668 1.893093 8 1 0 -1.636725 -1.421577 1.892964 9 1 0 -0.212791 -1.711546 2.888635 10 1 0 -0.735779 -2.771327 0.160840 11 1 0 0.673456 -3.115361 1.157253 12 1 0 1.137201 -1.659577 -1.073708 13 1 0 2.882716 -0.404615 0.202643 14 1 0 2.577410 -1.792853 1.252702 15 1 0 1.895896 1.037149 1.792889 16 8 0 1.707601 -0.430913 3.225930 17 1 0 2.649257 -0.323431 3.426553 18 6 0 -0.781445 1.142441 2.244087 19 1 0 -0.405320 2.130185 1.948353 20 1 0 -1.851601 1.105338 2.007571 21 1 0 -0.676005 1.061538 3.331996 22 6 0 -1.375244 -0.157895 -0.668827 23 1 0 -1.955444 0.766020 -0.554941 24 1 0 -1.270985 -0.343948 -1.745311 25 1 0 -1.971459 -0.972178 -0.251156 26 6 0 0.675026 1.216713 -0.682932 27 1 0 0.725044 1.072529 -1.769517 28 1 0 0.081735 2.122025 -0.504909 29 1 0 1.691765 1.418533 -0.337118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575940 0.000000 3 C 2.417137 1.552708 0.000000 4 C 2.425559 2.447467 1.562224 0.000000 5 C 1.562338 2.280204 2.436660 1.547096 0.000000 6 C 2.427495 2.456087 2.956827 2.485340 1.545837 7 C 2.433836 1.556426 2.488612 2.915040 2.427039 8 H 2.894655 2.194220 3.450923 3.939854 3.196057 9 H 3.378223 2.193169 2.631503 3.231407 3.180286 10 H 2.869321 3.201708 3.967489 3.456106 2.197796 11 H 3.388351 3.234277 3.318856 2.653493 2.197685 12 H 2.259507 3.326356 3.419479 2.230144 1.096028 13 H 2.905613 3.227466 2.217442 1.095673 2.208415 14 H 3.373854 3.178654 2.197261 1.095851 2.203066 15 H 2.814395 2.179338 1.099574 2.206265 3.157204 16 O 3.685604 2.442082 1.427908 2.516914 3.506252 17 H 4.350269 3.274533 1.951605 2.755844 4.036487 18 C 2.660188 1.523249 2.570715 3.836859 3.755547 19 H 2.935310 2.182053 2.847984 4.117717 4.185693 20 H 2.970424 2.179737 3.527418 4.612473 4.194688 21 H 3.584590 2.162314 2.815437 4.259659 4.426099 22 C 1.539978 2.612934 3.850427 3.854613 2.603088 23 H 2.181617 2.961982 4.297088 4.601700 3.546950 24 H 2.177268 3.550249 4.581895 4.265305 2.894018 25 H 2.218709 2.840875 4.194827 4.213806 2.880234 26 C 1.541662 2.631537 2.953263 2.962929 2.602390 27 H 2.176190 3.566281 3.883022 3.524757 2.926404 28 H 2.185043 2.945979 3.488003 3.876042 3.545118 29 H 2.225361 2.908622 2.635371 2.625746 2.852064 6 7 8 9 10 6 C 0.000000 7 C 1.559548 0.000000 8 H 2.213951 1.095275 0.000000 9 H 2.221706 1.091851 1.761542 0.000000 10 H 1.095272 2.213757 2.373559 2.972797 0.000000 11 H 1.095493 2.222011 2.957551 2.398711 1.759870 12 H 2.230130 3.418199 4.068470 4.186328 2.503627 13 H 3.456356 3.948080 4.931200 4.301719 4.323953 14 H 2.624147 3.207360 4.278634 3.235446 3.623091 15 H 3.953738 3.453032 4.305202 3.633531 4.908542 16 O 3.509821 2.790562 3.733997 2.332744 4.565350 17 H 4.215315 3.702183 4.682677 3.226072 5.302409 18 C 3.842630 2.584318 2.725615 2.980612 4.433913 19 H 4.612882 3.539907 3.759580 3.959810 5.227736 20 H 4.097925 2.835403 2.538623 3.375915 4.436666 21 H 4.295884 2.860168 3.026493 2.846249 4.975004 22 C 2.948524 2.969497 2.868456 4.052243 2.815544 23 H 3.897690 3.565464 3.298393 4.586217 3.809560 24 H 3.447667 3.859979 3.812098 4.946065 3.132415 25 H 2.625646 2.613661 2.216135 3.673944 2.221167 26 C 3.857859 3.872738 4.352012 4.703086 4.313559 27 H 4.275286 4.600586 5.021183 5.507176 4.542632 28 H 4.605005 4.311679 4.610858 5.128270 5.005641 29 H 4.215191 4.235954 4.911042 4.881620 4.867839 11 12 13 14 15 11 H 0.000000 12 H 2.703989 0.000000 13 H 3.624949 2.500165 0.000000 14 H 2.320168 2.739370 1.767212 0.000000 15 H 4.375126 4.008158 2.362494 2.960604 0.000000 16 O 3.543323 4.507977 3.243740 2.550505 2.060161 17 H 4.104679 4.931932 3.233371 2.624880 2.255568 18 C 4.628912 4.747660 4.470677 4.569541 2.717135 19 H 5.413442 5.086700 4.503764 4.977031 2.552351 20 H 4.991318 5.106072 5.286916 5.346539 3.754261 21 H 4.898677 5.486567 4.960539 4.801638 2.997353 22 C 4.034644 2.954887 4.353223 4.689225 4.264802 23 H 4.990775 3.964479 5.035088 5.510187 4.518699 24 H 4.459424 2.825118 4.588185 5.088964 4.945243 25 H 3.684077 3.288294 4.908265 4.860792 4.813725 26 C 4.706714 2.939279 2.878688 4.052559 2.766308 27 H 5.109508 2.849286 3.275197 4.558013 3.750051 28 H 5.526584 3.967122 3.837972 4.964258 3.122181 29 H 4.881219 3.213234 2.243564 3.691192 2.173489 16 17 18 19 20 16 O 0.000000 17 H 0.968771 0.000000 18 C 3.103999 3.913658 0.000000 19 H 3.557508 4.187570 1.097528 0.000000 20 H 4.063543 4.930782 1.096608 1.773569 0.000000 21 H 2.814292 3.603394 1.095997 1.769109 1.771453 22 C 4.974697 5.744228 3.244772 3.609113 2.997630 23 H 5.398660 6.184049 3.058516 3.245044 2.586965 24 H 5.795928 6.489754 4.285359 4.529224 4.064686 25 H 5.091029 5.941164 3.480515 4.112820 3.071203 26 C 4.365786 4.812224 3.270210 2.987514 3.692568 27 H 5.308507 5.714057 4.287588 4.027271 4.572370 28 H 4.804175 5.294225 3.043296 2.501156 3.329264 29 H 4.014475 4.256343 3.585473 3.182387 4.260410 21 22 23 24 25 21 H 0.000000 22 C 4.240583 0.000000 23 H 4.102752 1.096914 0.000000 24 H 5.301740 1.097407 1.765643 0.000000 25 H 4.318933 1.092236 1.764617 1.765739 0.000000 26 C 4.238988 2.468472 2.671868 2.711324 3.461439 27 H 5.290415 2.671454 2.958742 2.447678 3.709093 28 H 4.052240 2.710663 2.447724 3.074000 3.722108 29 H 4.381344 3.464347 3.711516 3.723874 4.375168 26 27 28 29 26 C 0.000000 27 H 1.097249 0.000000 28 H 1.096939 1.764800 0.000000 29 H 1.092738 1.762394 1.765007 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093971 0.007650 0.286237 2 6 0 -0.193793 0.667201 -0.338457 3 6 0 -1.274171 0.259738 0.699647 4 6 0 -0.845862 -1.180058 1.128694 5 6 0 0.453363 -1.416844 0.322808 6 6 0 0.036245 -1.639887 -1.148883 7 6 0 -0.435168 -0.221295 -1.593357 8 1 0 0.144369 0.152184 -2.444403 9 1 0 -1.487764 -0.199424 -1.882669 10 1 0 0.875907 -1.997783 -1.754275 11 1 0 -0.758151 -2.389707 -1.231408 12 1 0 1.093087 -2.207637 0.731071 13 1 0 -0.682325 -1.252407 2.209675 14 1 0 -1.626006 -1.902894 0.864546 15 1 0 -1.234928 0.949337 1.555203 16 8 0 -2.572191 0.342330 0.110373 17 1 0 -3.220982 0.181148 0.811521 18 6 0 -0.169075 2.162040 -0.630233 19 1 0 0.043195 2.748405 0.272920 20 1 0 0.589666 2.413865 -1.380863 21 1 0 -1.141903 2.489107 -1.014734 22 6 0 2.345326 0.111256 -0.605339 23 1 0 2.714936 1.143705 -0.630989 24 1 0 3.152209 -0.511321 -0.198349 25 1 0 2.178037 -0.202075 -1.638207 26 6 0 1.499460 0.547027 1.672373 27 1 0 2.350613 -0.024979 2.062634 28 1 0 1.819644 1.593848 1.602210 29 1 0 0.706153 0.497033 2.422199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4734168 1.1072856 1.0389582 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.7971912424 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 201 RedAO= T EigKep= 1.41D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556355/Gau-13590.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000681 0.000101 -0.000036 Ang= -0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -467.114882099 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0097 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 -0.000172926 0.000170390 0.000091960 2 6 0.000114508 -0.000369149 0.000017841 3 6 0.000101757 0.000108088 0.000062214 4 6 0.000130618 -0.000028595 0.000039919 5 6 -0.000001627 0.000040529 -0.000224716 6 6 -0.000175421 -0.000192203 0.000028558 7 6 0.000158456 0.000150085 0.000058613 8 1 0.000014420 -0.000010114 0.000005108 9 1 -0.000078910 -0.000018216 -0.000085061 10 1 0.000083861 0.000015119 0.000105163 11 1 -0.000019394 0.000065065 -0.000004654 12 1 -0.000043092 0.000045798 0.000188927 13 1 -0.000084090 0.000000625 0.000056149 14 1 0.000052133 0.000042124 -0.000039459 15 1 -0.000008745 -0.000128057 -0.000039801 16 8 -0.000320359 0.000143329 -0.000109396 17 1 0.000222621 -0.000082078 -0.000005330 18 6 -0.000085205 0.000149118 0.000062273 19 1 0.000014359 -0.000107947 0.000027855 20 1 0.000081581 -0.000022787 -0.000035023 21 1 -0.000027573 -0.000008055 -0.000113729 22 6 0.000017168 0.000055501 -0.000041098 23 1 -0.000015064 -0.000109424 -0.000034966 24 1 0.000019475 0.000020846 0.000065153 25 1 -0.000001485 0.000047060 -0.000053907 26 6 -0.000025892 0.000025852 -0.000073189 27 1 0.000008924 0.000021774 0.000058863 28 1 0.000073390 -0.000061605 -0.000017762 29 1 -0.000033488 0.000036925 0.000009495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369149 RMS 0.000099214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206486 RMS 0.000046946 Search for a local minimum. Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.36D-06 DEPred=-4.89D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 1.2229D+00 1.2687D-01 Trust test= 8.93D-01 RLast= 4.23D-02 DXMaxT set to 7.27D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00135 0.00237 0.00333 0.00392 0.00562 Eigenvalues --- 0.00855 0.02212 0.02525 0.02781 0.03100 Eigenvalues --- 0.03561 0.03729 0.04259 0.04349 0.04667 Eigenvalues --- 0.04993 0.05085 0.05118 0.05154 0.05247 Eigenvalues --- 0.05309 0.05423 0.05535 0.05590 0.05596 Eigenvalues --- 0.05804 0.06037 0.06325 0.06739 0.06839 Eigenvalues --- 0.06859 0.07163 0.07663 0.08072 0.09082 Eigenvalues --- 0.09424 0.10577 0.11137 0.12646 0.14139 Eigenvalues --- 0.15491 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16044 0.16122 0.16300 0.16390 Eigenvalues --- 0.17418 0.22082 0.23589 0.25325 0.25881 Eigenvalues --- 0.26331 0.27732 0.28097 0.28286 0.28802 Eigenvalues --- 0.29149 0.30659 0.31942 0.32046 0.32060 Eigenvalues --- 0.32092 0.32121 0.32184 0.32201 0.32209 Eigenvalues --- 0.32232 0.32242 0.32262 0.32269 0.32379 Eigenvalues --- 0.32564 0.32823 0.32961 0.35153 0.44675 Eigenvalues --- 0.59714 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-5.14172927D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49082 -0.35834 -0.15272 -0.06392 0.03200 RFO-DIIS coefs: 0.05215 Iteration 1 RMS(Cart)= 0.00187537 RMS(Int)= 0.00001151 Iteration 2 RMS(Cart)= 0.00001125 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97809 -0.00005 -0.00044 0.00010 -0.00034 2.97776 R2 2.95239 0.00004 -0.00048 0.00053 0.00005 2.95245 R3 2.91014 0.00001 -0.00037 0.00029 -0.00008 2.91005 R4 2.91332 0.00004 -0.00028 0.00026 -0.00003 2.91329 R5 2.93419 -0.00000 -0.00076 0.00059 -0.00017 2.93402 R6 2.94122 -0.00011 -0.00055 0.00012 -0.00043 2.94079 R7 2.87852 -0.00001 0.00074 -0.00055 0.00019 2.87872 R8 2.95217 -0.00007 0.00019 -0.00027 -0.00009 2.95209 R9 2.07789 -0.00012 0.00048 -0.00055 -0.00008 2.07782 R10 2.69835 -0.00014 -0.00019 -0.00022 -0.00041 2.69795 R11 2.92359 0.00006 0.00022 0.00004 0.00025 2.92384 R12 2.07052 -0.00009 0.00030 -0.00046 -0.00016 2.07036 R13 2.07086 -0.00003 -0.00011 0.00007 -0.00005 2.07081 R14 2.92121 0.00014 -0.00028 0.00042 0.00013 2.92134 R15 2.07119 -0.00020 0.00034 -0.00070 -0.00036 2.07083 R16 2.94712 -0.00005 0.00031 -0.00045 -0.00014 2.94697 R17 2.06976 -0.00012 0.00027 -0.00049 -0.00022 2.06954 R18 2.07018 -0.00006 -0.00002 -0.00012 -0.00014 2.07004 R19 2.06977 -0.00001 0.00003 -0.00006 -0.00003 2.06974 R20 2.06330 -0.00010 0.00011 -0.00033 -0.00022 2.06308 R21 1.83071 0.00021 -0.00057 0.00070 0.00013 1.83084 R22 2.07403 -0.00010 0.00000 -0.00024 -0.00024 2.07379 R23 2.07229 -0.00007 -0.00003 -0.00015 -0.00018 2.07211 R24 2.07113 -0.00011 0.00001 -0.00028 -0.00027 2.07086 R25 2.07287 -0.00009 0.00001 -0.00022 -0.00021 2.07266 R26 2.07380 -0.00007 -0.00007 -0.00012 -0.00018 2.07362 R27 2.06403 -0.00005 0.00021 -0.00026 -0.00005 2.06397 R28 2.07350 -0.00006 -0.00002 -0.00014 -0.00016 2.07334 R29 2.07291 -0.00009 -0.00001 -0.00021 -0.00023 2.07269 R30 2.06497 -0.00002 0.00007 -0.00010 -0.00002 2.06495 A1 1.62664 -0.00005 0.00046 -0.00061 -0.00014 1.62650 A2 1.98924 0.00008 0.00016 0.00048 0.00063 1.98987 A3 2.00966 -0.00000 0.00048 -0.00043 0.00004 2.00970 A4 1.99114 -0.00001 -0.00028 0.00016 -0.00012 1.99103 A5 1.98865 0.00004 -0.00029 0.00007 -0.00022 1.98843 A6 1.85801 -0.00004 -0.00043 0.00025 -0.00017 1.85784 A7 1.76575 0.00002 0.00029 -0.00050 -0.00020 1.76555 A8 1.77973 0.00007 -0.00052 0.00065 0.00013 1.77986 A9 2.06392 -0.00009 -0.00014 -0.00054 -0.00068 2.06323 A10 1.85599 -0.00000 0.00030 0.00035 0.00066 1.85665 A11 1.97891 0.00002 0.00014 0.00010 0.00023 1.97915 A12 1.99137 -0.00001 -0.00006 0.00001 -0.00005 1.99132 A13 1.80771 0.00002 -0.00009 0.00011 0.00004 1.80775 A14 1.90794 0.00004 -0.00055 0.00054 -0.00001 1.90793 A15 1.91922 -0.00006 0.00009 -0.00024 -0.00016 1.91907 A16 1.93320 -0.00005 -0.00009 -0.00060 -0.00069 1.93251 A17 1.99970 0.00003 0.00050 0.00008 0.00058 2.00028 A18 1.89364 0.00003 0.00007 0.00013 0.00021 1.89386 A19 1.80106 -0.00004 0.00014 -0.00034 -0.00019 1.80087 A20 1.95275 -0.00002 0.00094 -0.00100 -0.00005 1.95269 A21 1.92467 0.00003 0.00111 -0.00022 0.00089 1.92556 A22 1.95894 0.00002 -0.00051 0.00030 -0.00022 1.95872 A23 1.95124 0.00002 -0.00047 0.00053 0.00007 1.95131 A24 1.87603 -0.00002 -0.00110 0.00066 -0.00043 1.87559 A25 1.78952 0.00002 -0.00014 -0.00005 -0.00019 1.78933 A26 1.79252 0.00001 -0.00054 0.00094 0.00040 1.79292 A27 2.01224 -0.00001 0.00078 -0.00042 0.00036 2.01260 A28 1.86649 -0.00002 0.00006 -0.00027 -0.00021 1.86628 A29 1.98948 -0.00002 0.00006 -0.00024 -0.00019 1.98929 A30 1.99108 0.00002 -0.00029 0.00014 -0.00015 1.99093 A31 1.79430 -0.00006 -0.00006 -0.00012 -0.00017 1.79413 A32 1.94605 0.00004 -0.00028 0.00033 0.00005 1.94610 A33 1.94566 0.00001 0.00029 -0.00011 0.00017 1.94583 A34 1.95135 0.00001 0.00024 -0.00019 0.00004 1.95139 A35 1.96268 0.00001 0.00048 -0.00036 0.00013 1.96281 A36 1.86567 -0.00001 -0.00063 0.00043 -0.00020 1.86547 A37 1.81584 0.00003 0.00010 -0.00002 0.00009 1.81593 A38 1.92812 -0.00000 -0.00002 0.00029 0.00026 1.92838 A39 1.93020 0.00001 0.00051 -0.00032 0.00019 1.93039 A40 1.95162 -0.00003 0.00017 -0.00015 0.00002 1.95164 A41 1.96616 -0.00001 0.00067 -0.00058 0.00009 1.96626 A42 1.87275 -0.00001 -0.00136 0.00075 -0.00061 1.87213 A43 1.87599 -0.00002 0.00046 -0.00050 -0.00004 1.87595 A44 1.94960 -0.00004 0.00019 -0.00034 -0.00015 1.94945 A45 1.94733 -0.00006 -0.00005 -0.00026 -0.00032 1.94701 A46 1.92373 0.00001 0.00058 -0.00029 0.00029 1.92402 A47 1.88259 0.00005 -0.00023 0.00034 0.00011 1.88271 A48 1.87646 0.00002 -0.00022 0.00022 0.00000 1.87647 A49 1.88123 0.00003 -0.00031 0.00039 0.00008 1.88131 A50 1.92908 0.00010 0.00017 0.00028 0.00045 1.92953 A51 1.92259 -0.00007 0.00018 -0.00040 -0.00023 1.92236 A52 1.98639 0.00005 0.00065 -0.00021 0.00044 1.98682 A53 1.87014 -0.00002 0.00024 -0.00027 -0.00002 1.87012 A54 1.87497 -0.00007 -0.00072 0.00025 -0.00047 1.87450 A55 1.87609 -0.00001 -0.00057 0.00036 -0.00021 1.87588 A56 1.91924 0.00002 -0.00002 0.00008 0.00006 1.91929 A57 1.93173 0.00002 0.00066 -0.00030 0.00036 1.93209 A58 1.99326 0.00002 0.00042 -0.00028 0.00014 1.99340 A59 1.86901 -0.00002 0.00004 -0.00008 -0.00003 1.86898 A60 1.87051 -0.00001 -0.00063 0.00045 -0.00018 1.87033 A61 1.87492 -0.00004 -0.00054 0.00016 -0.00038 1.87454 D1 0.97333 0.00001 -0.00021 0.00077 0.00057 0.97390 D2 -0.93909 -0.00001 -0.00047 0.00036 -0.00011 -0.93920 D3 -3.13816 0.00001 0.00012 0.00018 0.00030 -3.13787 D4 3.03588 -0.00001 -0.00024 0.00078 0.00055 3.03642 D5 1.12346 -0.00003 -0.00049 0.00037 -0.00013 1.12333 D6 -1.07562 -0.00001 0.00010 0.00018 0.00028 -1.07534 D7 -1.09268 -0.00000 -0.00029 0.00117 0.00088 -1.09180 D8 -3.00509 -0.00002 -0.00055 0.00076 0.00020 -3.00489 D9 1.07901 -0.00001 0.00004 0.00057 0.00061 1.07962 D10 -0.96385 -0.00001 0.00062 -0.00100 -0.00038 -0.96423 D11 0.97104 -0.00002 0.00047 -0.00101 -0.00054 0.97051 D12 -3.13590 0.00001 0.00019 -0.00041 -0.00021 -3.13611 D13 -3.02481 -0.00006 0.00029 -0.00127 -0.00098 -3.02579 D14 -1.08991 -0.00008 0.00014 -0.00128 -0.00114 -1.09105 D15 1.08633 -0.00005 -0.00014 -0.00067 -0.00082 1.08551 D16 1.11955 -0.00002 0.00132 -0.00180 -0.00047 1.11908 D17 3.05445 -0.00004 0.00117 -0.00181 -0.00063 3.05382 D18 -1.05249 -0.00001 0.00089 -0.00120 -0.00031 -1.05280 D19 1.24937 0.00002 0.00473 -0.00252 0.00221 1.25158 D20 -2.97047 0.00001 0.00525 -0.00292 0.00232 -2.96815 D21 -0.86222 -0.00001 0.00508 -0.00290 0.00218 -0.86004 D22 3.08908 -0.00001 0.00523 -0.00289 0.00234 3.09142 D23 -1.13076 -0.00001 0.00574 -0.00330 0.00244 -1.12831 D24 0.97750 -0.00003 0.00558 -0.00328 0.00230 0.97980 D25 -0.98540 -0.00000 0.00433 -0.00249 0.00184 -0.98357 D26 1.07794 -0.00001 0.00485 -0.00290 0.00195 1.07989 D27 -3.09699 -0.00002 0.00468 -0.00288 0.00181 -3.09518 D28 3.05921 -0.00004 0.00006 -0.00034 -0.00028 3.05893 D29 -1.16247 -0.00003 0.00051 -0.00058 -0.00007 -1.16254 D30 0.95590 -0.00005 0.00059 -0.00079 -0.00019 0.95571 D31 1.20892 0.00000 -0.00063 0.00063 0.00000 1.20892 D32 -3.01276 0.00001 -0.00018 0.00040 0.00022 -3.01254 D33 -0.89439 -0.00001 -0.00009 0.00019 0.00010 -0.89429 D34 -1.00128 0.00003 0.00026 0.00018 0.00044 -1.00084 D35 1.06023 0.00003 0.00071 -0.00006 0.00066 1.06088 D36 -3.10459 0.00001 0.00080 -0.00027 0.00053 -3.10405 D37 -0.64147 -0.00005 0.00025 -0.00080 -0.00055 -0.64202 D38 1.41987 -0.00008 -0.00015 -0.00119 -0.00133 1.41854 D39 -2.78614 -0.00007 -0.00034 -0.00084 -0.00117 -2.78731 D40 1.21126 0.00003 -0.00011 -0.00018 -0.00029 1.21097 D41 -3.01059 -0.00001 -0.00052 -0.00056 -0.00107 -3.01166 D42 -0.93341 0.00001 -0.00070 -0.00021 -0.00092 -0.93432 D43 -2.86968 0.00003 0.00014 0.00016 0.00030 -2.86939 D44 -0.80834 -0.00001 -0.00027 -0.00022 -0.00049 -0.80883 D45 1.26884 0.00001 -0.00045 0.00012 -0.00033 1.26851 D46 0.58546 0.00002 0.00005 0.00080 0.00085 0.58631 D47 -1.51162 0.00003 -0.00020 0.00083 0.00064 -1.51098 D48 2.70083 0.00004 0.00119 -0.00007 0.00112 2.70195 D49 -1.25720 -0.00003 -0.00017 0.00099 0.00082 -1.25638 D50 2.92891 -0.00001 -0.00041 0.00103 0.00061 2.92952 D51 0.85817 -0.00001 0.00097 0.00012 0.00109 0.85926 D52 2.83129 -0.00005 -0.00054 0.00060 0.00005 2.83134 D53 0.73421 -0.00003 -0.00079 0.00063 -0.00016 0.73406 D54 -1.33652 -0.00003 0.00059 -0.00028 0.00032 -1.33620 D55 -1.00940 -0.00000 -0.00170 -0.00172 -0.00342 -1.01283 D56 1.09941 -0.00001 -0.00190 -0.00170 -0.00360 1.09580 D57 -3.09433 -0.00001 -0.00194 -0.00158 -0.00352 -3.09785 D58 1.05292 -0.00002 -0.00129 -0.00274 -0.00403 1.04889 D59 -3.12146 -0.00003 -0.00148 -0.00273 -0.00421 -3.12567 D60 -1.03201 -0.00003 -0.00152 -0.00261 -0.00413 -1.03614 D61 -3.10184 -0.00002 -0.00081 -0.00218 -0.00300 -3.10484 D62 -0.99304 -0.00002 -0.00101 -0.00217 -0.00318 -0.99621 D63 1.09641 -0.00002 -0.00105 -0.00205 -0.00310 1.09332 D64 0.02971 0.00002 0.00010 0.00016 0.00027 0.02998 D65 2.13928 0.00001 0.00006 -0.00020 -0.00014 2.13914 D66 -2.05685 0.00000 0.00004 -0.00017 -0.00013 -2.05697 D67 -2.01401 -0.00001 0.00083 -0.00025 0.00058 -2.01343 D68 0.09556 -0.00002 0.00079 -0.00061 0.00017 0.09573 D69 2.18262 -0.00003 0.00077 -0.00058 0.00019 2.18281 D70 2.12022 -0.00003 0.00043 -0.00002 0.00041 2.12063 D71 -2.05340 -0.00004 0.00038 -0.00038 0.00001 -2.05340 D72 0.03366 -0.00005 0.00036 -0.00034 0.00002 0.03368 D73 -3.03036 -0.00008 -0.00815 -0.00554 -0.01368 -3.04404 D74 1.22566 -0.00008 -0.00841 -0.00557 -0.01399 1.21167 D75 -0.94444 -0.00005 -0.00871 -0.00494 -0.01366 -0.95809 D76 0.60103 -0.00001 -0.00050 0.00050 0.00000 0.60103 D77 -1.27782 -0.00002 0.00013 -0.00042 -0.00030 -1.27812 D78 2.78806 -0.00001 0.00041 -0.00021 0.00020 2.78826 D79 -1.50432 0.00003 -0.00145 0.00174 0.00030 -1.50402 D80 2.90001 0.00002 -0.00082 0.00083 -0.00000 2.90001 D81 0.68270 0.00002 -0.00054 0.00104 0.00050 0.68320 D82 2.66917 0.00002 0.00067 0.00030 0.00097 2.67014 D83 0.79032 0.00001 0.00129 -0.00062 0.00067 0.79099 D84 -1.42699 0.00001 0.00157 -0.00041 0.00117 -1.42582 D85 -0.64380 -0.00001 -0.00008 0.00106 0.00098 -0.64282 D86 1.44937 -0.00001 0.00003 0.00092 0.00095 1.45032 D87 -2.75017 0.00001 -0.00077 0.00161 0.00084 -2.74933 D88 1.23294 0.00002 -0.00043 0.00127 0.00085 1.23379 D89 -2.95708 0.00001 -0.00031 0.00114 0.00083 -2.95625 D90 -0.87344 0.00003 -0.00111 0.00182 0.00072 -0.87272 D91 -2.83389 -0.00001 -0.00051 0.00084 0.00033 -2.83356 D92 -0.74072 -0.00002 -0.00040 0.00070 0.00030 -0.74042 D93 1.34292 0.00000 -0.00119 0.00139 0.00020 1.34312 D94 0.02960 0.00001 0.00002 -0.00108 -0.00105 0.02855 D95 2.11074 0.00001 0.00014 -0.00082 -0.00068 2.11006 D96 -2.06158 -0.00003 -0.00102 -0.00037 -0.00139 -2.06297 D97 -2.05990 -0.00001 0.00027 -0.00130 -0.00103 -2.06093 D98 0.02124 -0.00000 0.00039 -0.00104 -0.00066 0.02059 D99 2.13211 -0.00004 -0.00077 -0.00059 -0.00137 2.13074 D100 2.12425 -0.00001 0.00058 -0.00147 -0.00089 2.12336 D101 -2.07780 -0.00000 0.00069 -0.00121 -0.00051 -2.07831 D102 0.03307 -0.00004 -0.00047 -0.00076 -0.00122 0.03185 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.016545 0.001800 NO RMS Displacement 0.001874 0.001200 NO Predicted change in Energy=-2.569377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012624 -0.007087 -0.018863 2 6 0 -0.016617 0.019200 1.556409 3 6 0 1.500788 0.016070 1.885192 4 6 0 2.111495 -0.915009 0.789507 5 6 0 0.883589 -1.303230 -0.068076 6 6 0 0.051191 -2.304726 0.764961 7 6 0 -0.541593 -1.406457 1.893530 8 1 0 -1.636745 -1.421757 1.893024 9 1 0 -0.213742 -1.711057 2.889328 10 1 0 -0.734597 -2.772483 0.162381 11 1 0 0.674685 -3.114696 1.158846 12 1 0 1.136911 -1.659637 -1.072895 13 1 0 2.882119 -0.403545 0.202263 14 1 0 2.578432 -1.791815 1.252127 15 1 0 1.895368 1.038072 1.791418 16 8 0 1.707888 -0.428495 3.226003 17 1 0 2.651777 -0.332186 3.422085 18 6 0 -0.782214 1.142518 2.243879 19 1 0 -0.404050 2.130016 1.950394 20 1 0 -1.851578 1.106806 2.004037 21 1 0 -0.680152 1.060305 3.331869 22 6 0 -1.375225 -0.157707 -0.668927 23 1 0 -1.955068 0.766584 -0.557360 24 1 0 -1.270124 -0.345860 -1.744865 25 1 0 -1.972730 -0.970642 -0.250549 26 6 0 0.674851 1.216827 -0.682314 27 1 0 0.724952 1.072687 -1.768817 28 1 0 0.082090 2.122360 -0.504387 29 1 0 1.691617 1.418602 -0.336598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575762 0.000000 3 C 2.416732 1.552618 0.000000 4 C 2.425499 2.447395 1.562177 0.000000 5 C 1.562367 2.279944 2.436543 1.547230 0.000000 6 C 2.427965 2.455936 2.956745 2.485311 1.545908 7 C 2.433647 1.556197 2.488970 2.915350 2.426870 8 H 2.894308 2.194193 3.451306 3.940031 3.195629 9 H 3.378213 2.193016 2.632654 3.232594 3.180675 10 H 2.870297 3.201923 3.967500 3.455972 2.197804 11 H 3.388593 3.233769 3.318392 2.653198 2.197815 12 H 2.259630 3.326012 3.419163 2.229984 1.095837 13 H 2.905181 3.227242 2.217296 1.095587 2.208311 14 H 3.374025 3.179094 2.197848 1.095826 2.203212 15 H 2.813218 2.179223 1.099533 2.205688 3.156439 16 O 3.685195 2.441699 1.427691 2.517162 3.506507 17 H 4.348671 3.274835 1.951435 2.749918 4.031208 18 C 2.659579 1.523351 2.570922 3.836948 3.755226 19 H 2.935779 2.181942 2.846301 4.116771 4.185620 20 H 2.967849 2.179527 3.527348 4.611807 4.193216 21 H 3.584224 2.162507 2.817765 4.261310 4.426195 22 C 1.539934 2.613281 3.850348 3.854576 2.602976 23 H 2.181823 2.963814 4.297938 4.602036 3.547040 24 H 2.176992 3.550065 4.581076 4.264074 2.892517 25 H 2.218951 2.840997 4.195273 4.214939 2.881400 26 C 1.541647 2.631410 2.952300 2.962251 2.602219 27 H 2.176157 3.566074 3.882028 3.523983 2.926203 28 H 2.185200 2.946167 3.487011 3.875340 3.545057 29 H 2.225435 2.908584 2.634362 2.624909 2.851908 6 7 8 9 10 6 C 0.000000 7 C 1.559471 0.000000 8 H 2.213886 1.095258 0.000000 9 H 2.221614 1.091732 1.761037 0.000000 10 H 1.095154 2.213630 2.373491 2.972231 0.000000 11 H 1.095418 2.221976 2.957663 2.398765 1.759582 12 H 2.229942 3.417770 4.067730 4.186420 2.503373 13 H 3.456193 3.948167 4.931080 4.302819 4.323667 14 H 2.624377 3.208498 4.279650 3.237775 3.622902 15 H 3.953340 3.453248 4.305449 3.634756 4.908239 16 O 3.510216 2.791426 3.734966 2.334733 4.565720 17 H 4.208832 3.699749 4.681517 3.224331 5.296060 18 C 3.842559 2.584166 2.725587 2.980378 4.434201 19 H 4.612964 3.539603 3.760042 3.958744 5.228839 20 H 4.098096 2.836329 2.540100 3.377365 4.437142 21 H 4.295034 2.858833 3.024231 2.844965 4.973820 22 C 2.949643 2.969934 2.868765 4.052545 2.817540 23 H 3.899558 3.567475 3.300688 4.588090 3.812161 24 H 3.447065 3.859216 3.811326 4.945245 3.132551 25 H 2.628174 2.614415 2.216145 3.674381 2.224885 26 C 3.858094 3.872509 4.351777 4.703055 4.314470 27 H 4.275617 4.600334 5.020850 5.507148 4.543692 28 H 4.605571 4.311790 4.611153 5.128342 5.007099 29 H 4.215163 4.235759 4.910890 4.881777 4.868335 11 12 13 14 15 11 H 0.000000 12 H 2.703982 0.000000 13 H 3.624660 2.499909 0.000000 14 H 2.320123 2.738828 1.766842 0.000000 15 H 4.374436 4.007141 2.361642 2.960687 0.000000 16 O 3.543491 4.508021 3.243832 2.551995 2.060097 17 H 4.095547 4.925626 3.228839 2.616221 2.260273 18 C 4.628577 4.747221 4.470553 4.570320 2.717549 19 H 5.412691 5.086876 4.502644 4.976297 2.550478 20 H 4.991736 5.104094 5.285398 5.347182 3.753602 21 H 4.897780 5.486506 4.962566 4.803986 3.001130 22 C 4.035675 2.954626 4.352515 4.689581 4.263797 23 H 4.992524 3.963919 5.034342 5.511104 4.518442 24 H 4.458730 2.823362 4.586475 5.087645 4.943774 25 H 3.686756 3.289503 4.908787 4.862657 4.813184 26 C 4.706587 2.939404 2.877519 4.051865 2.764230 27 H 5.109590 2.849493 3.273803 4.557066 3.747845 28 H 5.526687 3.967285 3.836628 4.963651 3.119997 29 H 4.880706 3.213314 2.242294 3.690157 2.171352 16 17 18 19 20 16 O 0.000000 17 H 0.968839 0.000000 18 C 3.103749 3.918573 0.000000 19 H 3.554355 4.191228 1.097403 0.000000 20 H 4.064498 4.935763 1.096512 1.773463 0.000000 21 H 2.816109 3.612329 1.095854 1.768894 1.771309 22 C 4.974877 5.743133 3.244486 3.610776 2.995103 23 H 5.399935 6.185975 3.060041 3.248605 2.585965 24 H 5.795250 6.486823 4.285255 4.531555 4.062338 25 H 5.091885 5.939859 3.479216 4.113270 3.068163 26 C 4.364538 4.811837 3.269735 2.988159 3.689367 27 H 5.307347 5.712423 4.286975 4.028042 4.568817 28 H 4.802696 5.295778 3.043038 2.502467 3.326050 29 H 4.012998 4.256156 3.585377 3.182494 4.257936 21 22 23 24 25 21 H 0.000000 22 C 4.239463 0.000000 23 H 4.103386 1.096803 0.000000 24 H 5.300811 1.097310 1.765460 0.000000 25 H 4.316158 1.092207 1.764199 1.765499 0.000000 26 C 4.239599 2.468265 2.671105 2.711813 3.461376 27 H 5.290696 2.671024 2.956997 2.448096 3.709153 28 H 4.052879 2.711004 2.447641 3.075610 3.722012 29 H 4.383071 3.464205 3.711088 3.724037 4.375309 26 27 28 29 26 C 0.000000 27 H 1.097166 0.000000 28 H 1.096820 1.764616 0.000000 29 H 1.092725 1.762200 1.764655 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093701 0.007236 0.286141 2 6 0 -0.193590 0.667206 -0.338635 3 6 0 -1.273890 0.260404 0.699675 4 6 0 -0.846603 -1.179754 1.128354 5 6 0 0.452498 -1.417036 0.322156 6 6 0 0.034705 -1.639752 -1.149468 7 6 0 -0.434944 -0.220598 -1.593745 8 1 0 0.145269 0.152440 -2.444501 9 1 0 -1.487115 -0.197531 -1.884062 10 1 0 0.873644 -1.998728 -1.755008 11 1 0 -0.760514 -2.388601 -1.231888 12 1 0 1.091474 -2.208362 0.730043 13 1 0 -0.682691 -1.252305 2.209178 14 1 0 -1.626896 -1.902615 0.864817 15 1 0 -1.233309 0.949310 1.555676 16 8 0 -2.571804 0.344948 0.110969 17 1 0 -3.220202 0.171741 0.809701 18 6 0 -0.167279 2.162183 -0.630095 19 1 0 0.041940 2.748120 0.273896 20 1 0 0.594393 2.413520 -1.377773 21 1 0 -1.138333 2.489902 -1.018104 22 6 0 2.345766 0.110200 -0.604436 23 1 0 2.717614 1.141771 -0.628239 24 1 0 3.150996 -0.514711 -0.198011 25 1 0 2.179020 -0.200832 -1.638056 26 6 0 1.498813 0.545839 1.672672 27 1 0 2.349491 -0.026616 2.063079 28 1 0 1.819293 1.592512 1.603531 29 1 0 0.705292 0.495834 2.422253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4733220 1.1073772 1.0390904 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.8171356897 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 201 RedAO= T EigKep= 1.41D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556355/Gau-13590.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000143 0.000098 0.000302 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) = -467.114885553 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0097 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 -0.000131461 0.000095519 0.000006142 2 6 -0.000000985 -0.000170209 0.000017539 3 6 0.000103414 0.000075391 0.000061137 4 6 0.000057026 -0.000066493 -0.000026760 5 6 0.000098064 -0.000004437 -0.000081660 6 6 -0.000213723 -0.000071367 -0.000013731 7 6 0.000126121 0.000086550 0.000097890 8 1 -0.000004419 0.000022222 -0.000040290 9 1 0.000006105 -0.000025327 -0.000013470 10 1 0.000007291 0.000004508 0.000050536 11 1 0.000029785 0.000049057 0.000013961 12 1 -0.000026316 0.000033085 0.000065126 13 1 -0.000051000 0.000046699 0.000038573 14 1 0.000018834 0.000001921 0.000012142 15 1 -0.000009328 -0.000076237 0.000008467 16 8 -0.000230525 0.000044889 -0.000068568 17 1 0.000174769 -0.000037990 0.000010927 18 6 -0.000029639 0.000061961 0.000014559 19 1 0.000025707 -0.000039829 0.000005687 20 1 0.000016134 -0.000020843 -0.000031486 21 1 -0.000009061 -0.000009763 -0.000025805 22 6 -0.000013796 -0.000014262 -0.000012576 23 1 -0.000013656 -0.000025610 -0.000017217 24 1 0.000022852 0.000025398 -0.000000523 25 1 0.000029105 -0.000019813 -0.000009994 26 6 0.000059102 0.000034007 -0.000074638 27 1 -0.000003076 0.000007102 0.000002580 28 1 -0.000006625 -0.000024390 0.000004025 29 1 -0.000030698 0.000018260 0.000007428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230525 RMS 0.000061638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168990 RMS 0.000029314 Search for a local minimum. Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.45D-06 DEPred=-2.57D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 1.2229D+00 8.3322D-02 Trust test= 1.34D+00 RLast= 2.78D-02 DXMaxT set to 7.27D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.00244 0.00276 0.00362 0.00441 Eigenvalues --- 0.00870 0.02235 0.02543 0.02815 0.03254 Eigenvalues --- 0.03568 0.03662 0.04358 0.04506 0.04711 Eigenvalues --- 0.05031 0.05077 0.05115 0.05169 0.05300 Eigenvalues --- 0.05381 0.05423 0.05563 0.05596 0.05607 Eigenvalues --- 0.05831 0.05978 0.06401 0.06760 0.06850 Eigenvalues --- 0.06882 0.07145 0.07633 0.08118 0.09056 Eigenvalues --- 0.09268 0.10590 0.11202 0.12748 0.13957 Eigenvalues --- 0.15625 0.15995 0.16000 0.16000 0.16001 Eigenvalues --- 0.16016 0.16046 0.16212 0.16327 0.16538 Eigenvalues --- 0.17377 0.22182 0.23563 0.25456 0.25880 Eigenvalues --- 0.26247 0.27757 0.28097 0.28315 0.28898 Eigenvalues --- 0.29155 0.30688 0.31902 0.32050 0.32058 Eigenvalues --- 0.32095 0.32115 0.32198 0.32199 0.32214 Eigenvalues --- 0.32233 0.32255 0.32260 0.32268 0.32384 Eigenvalues --- 0.32612 0.33010 0.33288 0.34376 0.44474 Eigenvalues --- 0.59327 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-3.77535283D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54722 0.13161 -0.78720 -0.40144 0.43939 RFO-DIIS coefs: 0.09858 -0.02816 Iteration 1 RMS(Cart)= 0.00251789 RMS(Int)= 0.00000803 Iteration 2 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97776 0.00004 -0.00005 -0.00001 -0.00006 2.97770 R2 2.95245 0.00003 0.00027 -0.00017 0.00010 2.95254 R3 2.91005 -0.00000 0.00013 -0.00023 -0.00010 2.90995 R4 2.91329 0.00006 0.00052 -0.00039 0.00014 2.91343 R5 2.93402 0.00004 0.00024 -0.00017 0.00007 2.93409 R6 2.94079 -0.00010 -0.00046 -0.00036 -0.00082 2.93997 R7 2.87872 -0.00003 -0.00036 0.00049 0.00013 2.87884 R8 2.95209 -0.00001 -0.00057 0.00052 -0.00005 2.95203 R9 2.07782 -0.00008 -0.00066 0.00046 -0.00020 2.07762 R10 2.69795 -0.00006 -0.00029 -0.00012 -0.00040 2.69754 R11 2.92384 0.00002 0.00089 -0.00079 0.00010 2.92394 R12 2.07036 -0.00003 -0.00068 0.00053 -0.00015 2.07021 R13 2.07081 0.00001 -0.00040 0.00046 0.00006 2.07087 R14 2.92134 0.00010 0.00103 -0.00049 0.00055 2.92189 R15 2.07083 -0.00008 -0.00140 0.00107 -0.00032 2.07051 R16 2.94697 -0.00004 -0.00075 0.00062 -0.00013 2.94684 R17 2.06954 -0.00003 -0.00071 0.00054 -0.00017 2.06937 R18 2.07004 -0.00001 -0.00060 0.00053 -0.00008 2.06996 R19 2.06974 0.00000 -0.00039 0.00044 0.00005 2.06979 R20 2.06308 -0.00000 -0.00079 0.00070 -0.00009 2.06299 R21 1.83084 0.00017 0.00054 -0.00022 0.00032 1.83116 R22 2.07379 -0.00003 -0.00072 0.00055 -0.00017 2.07362 R23 2.07211 -0.00001 -0.00061 0.00053 -0.00008 2.07203 R24 2.07086 -0.00002 -0.00088 0.00072 -0.00016 2.07071 R25 2.07266 -0.00002 -0.00067 0.00056 -0.00011 2.07255 R26 2.07362 -0.00000 -0.00060 0.00054 -0.00006 2.07355 R27 2.06397 -0.00001 -0.00043 0.00044 0.00001 2.06398 R28 2.07334 -0.00000 -0.00053 0.00047 -0.00006 2.07328 R29 2.07269 -0.00002 -0.00073 0.00062 -0.00011 2.07258 R30 2.06495 -0.00002 -0.00049 0.00048 -0.00002 2.06493 A1 1.62650 -0.00004 -0.00149 0.00129 -0.00020 1.62630 A2 1.98987 0.00005 0.00140 -0.00045 0.00095 1.99082 A3 2.00970 0.00000 0.00053 -0.00052 0.00001 2.00971 A4 1.99103 -0.00003 -0.00060 -0.00037 -0.00097 1.99005 A5 1.98843 0.00004 0.00048 -0.00018 0.00030 1.98874 A6 1.85784 -0.00002 -0.00034 0.00024 -0.00010 1.85774 A7 1.76555 0.00002 0.00088 -0.00053 0.00034 1.76589 A8 1.77986 0.00004 0.00072 -0.00057 0.00016 1.78002 A9 2.06323 -0.00004 -0.00146 0.00066 -0.00080 2.06243 A10 1.85665 -0.00002 0.00055 -0.00047 0.00008 1.85673 A11 1.97915 0.00002 -0.00003 0.00031 0.00028 1.97943 A12 1.99132 -0.00001 -0.00035 0.00036 0.00001 1.99133 A13 1.80775 0.00000 -0.00010 0.00012 0.00002 1.80777 A14 1.90793 0.00003 0.00064 -0.00024 0.00039 1.90833 A15 1.91907 -0.00004 -0.00055 0.00012 -0.00042 1.91865 A16 1.93251 -0.00002 -0.00145 0.00100 -0.00045 1.93206 A17 2.00028 0.00001 0.00058 -0.00032 0.00026 2.00054 A18 1.89386 0.00001 0.00084 -0.00065 0.00019 1.89405 A19 1.80087 -0.00001 -0.00079 0.00065 -0.00013 1.80074 A20 1.95269 -0.00003 -0.00067 -0.00005 -0.00072 1.95198 A21 1.92556 0.00000 0.00067 0.00012 0.00079 1.92635 A22 1.95872 0.00002 -0.00002 -0.00026 -0.00027 1.95845 A23 1.95131 0.00001 0.00142 -0.00107 0.00035 1.95165 A24 1.87559 0.00001 -0.00057 0.00057 -0.00000 1.87559 A25 1.78933 0.00004 0.00069 -0.00064 0.00005 1.78938 A26 1.79292 -0.00002 0.00048 -0.00064 -0.00016 1.79276 A27 2.01260 -0.00002 -0.00033 0.00046 0.00014 2.01274 A28 1.86628 -0.00003 0.00053 -0.00052 0.00000 1.86628 A29 1.98929 -0.00000 -0.00047 0.00043 -0.00003 1.98925 A30 1.99093 0.00003 -0.00065 0.00064 -0.00001 1.99092 A31 1.79413 -0.00002 -0.00051 0.00054 0.00003 1.79416 A32 1.94610 0.00003 0.00117 -0.00066 0.00051 1.94660 A33 1.94583 -0.00002 0.00021 -0.00072 -0.00050 1.94533 A34 1.95139 0.00000 -0.00024 0.00037 0.00013 1.95152 A35 1.96281 -0.00001 -0.00039 0.00011 -0.00028 1.96253 A36 1.86547 0.00001 -0.00020 0.00032 0.00012 1.86559 A37 1.81593 0.00003 -0.00026 0.00019 -0.00007 1.81586 A38 1.92838 -0.00002 0.00027 -0.00051 -0.00023 1.92814 A39 1.93039 0.00001 0.00118 -0.00067 0.00050 1.93089 A40 1.95164 -0.00003 -0.00042 0.00022 -0.00020 1.95144 A41 1.96626 -0.00000 0.00006 0.00000 0.00006 1.96632 A42 1.87213 0.00002 -0.00076 0.00070 -0.00006 1.87208 A43 1.87595 -0.00001 -0.00006 0.00002 -0.00004 1.87591 A44 1.94945 -0.00003 -0.00028 -0.00004 -0.00032 1.94913 A45 1.94701 -0.00004 -0.00046 -0.00003 -0.00048 1.94653 A46 1.92402 0.00001 -0.00003 0.00033 0.00030 1.92432 A47 1.88271 0.00004 0.00035 -0.00008 0.00026 1.88297 A48 1.87647 0.00002 0.00020 -0.00010 0.00010 1.87656 A49 1.88131 0.00002 0.00028 -0.00010 0.00018 1.88149 A50 1.92953 0.00006 0.00118 -0.00049 0.00069 1.93022 A51 1.92236 -0.00004 -0.00054 0.00003 -0.00051 1.92184 A52 1.98682 -0.00003 0.00050 -0.00041 0.00008 1.98691 A53 1.87012 -0.00001 -0.00028 0.00019 -0.00009 1.87002 A54 1.87450 0.00000 -0.00053 0.00045 -0.00008 1.87443 A55 1.87588 0.00002 -0.00041 0.00030 -0.00011 1.87576 A56 1.91929 0.00001 0.00037 -0.00018 0.00019 1.91948 A57 1.93209 -0.00004 0.00044 -0.00063 -0.00019 1.93190 A58 1.99340 0.00002 0.00041 -0.00022 0.00019 1.99360 A59 1.86898 0.00000 -0.00035 0.00035 0.00000 1.86898 A60 1.87033 0.00000 -0.00021 0.00033 0.00012 1.87045 A61 1.87454 0.00000 -0.00075 0.00042 -0.00033 1.87421 D1 0.97390 -0.00002 0.00015 -0.00048 -0.00033 0.97357 D2 -0.93920 -0.00001 -0.00090 0.00034 -0.00056 -0.93976 D3 -3.13787 0.00000 -0.00009 -0.00010 -0.00019 -3.13806 D4 3.03642 -0.00005 -0.00091 -0.00034 -0.00125 3.03517 D5 1.12333 -0.00004 -0.00196 0.00047 -0.00149 1.12184 D6 -1.07534 -0.00003 -0.00115 0.00004 -0.00111 -1.07646 D7 -1.09180 -0.00004 0.00026 -0.00084 -0.00057 -1.09237 D8 -3.00489 -0.00003 -0.00079 -0.00002 -0.00080 -3.00570 D9 1.07962 -0.00002 0.00003 -0.00046 -0.00043 1.07919 D10 -0.96423 0.00002 -0.00066 0.00046 -0.00020 -0.96444 D11 0.97051 -0.00001 0.00028 -0.00052 -0.00024 0.97027 D12 -3.13611 0.00000 -0.00039 0.00011 -0.00028 -3.13639 D13 -3.02579 -0.00002 -0.00127 0.00039 -0.00088 -3.02668 D14 -1.09105 -0.00004 -0.00033 -0.00059 -0.00091 -1.09197 D15 1.08551 -0.00003 -0.00100 0.00004 -0.00096 1.08455 D16 1.11908 0.00001 -0.00071 0.00051 -0.00020 1.11887 D17 3.05382 -0.00001 0.00023 -0.00046 -0.00023 3.05358 D18 -1.05280 -0.00000 -0.00044 0.00016 -0.00028 -1.05308 D19 1.25158 0.00001 -0.00085 -0.00273 -0.00358 1.24799 D20 -2.96815 0.00001 -0.00081 -0.00278 -0.00359 -2.97174 D21 -0.86004 -0.00001 -0.00139 -0.00266 -0.00406 -0.86409 D22 3.09142 -0.00002 -0.00224 -0.00161 -0.00384 3.08757 D23 -1.12831 -0.00002 -0.00219 -0.00166 -0.00385 -1.13216 D24 0.97980 -0.00004 -0.00277 -0.00154 -0.00432 0.97549 D25 -0.98357 -0.00001 -0.00229 -0.00191 -0.00421 -0.98777 D26 1.07989 -0.00001 -0.00225 -0.00197 -0.00421 1.07568 D27 -3.09518 -0.00003 -0.00283 -0.00185 -0.00468 -3.09986 D28 3.05893 -0.00002 -0.00355 0.00011 -0.00345 3.05548 D29 -1.16254 -0.00003 -0.00349 0.00005 -0.00344 -1.16598 D30 0.95571 -0.00004 -0.00384 -0.00003 -0.00388 0.95183 D31 1.20892 0.00000 -0.00230 -0.00109 -0.00339 1.20553 D32 -3.01254 -0.00001 -0.00223 -0.00116 -0.00339 -3.01593 D33 -0.89429 -0.00002 -0.00259 -0.00123 -0.00382 -0.89812 D34 -1.00084 0.00003 -0.00159 -0.00067 -0.00226 -1.00310 D35 1.06088 0.00002 -0.00152 -0.00073 -0.00226 1.05863 D36 -3.10405 0.00001 -0.00188 -0.00081 -0.00269 -3.10675 D37 -0.64202 -0.00002 -0.00012 0.00079 0.00067 -0.64135 D38 1.41854 -0.00002 -0.00155 0.00190 0.00034 1.41888 D39 -2.78731 -0.00001 -0.00047 0.00103 0.00056 -2.78675 D40 1.21097 0.00002 0.00114 -0.00015 0.00099 1.21196 D41 -3.01166 0.00001 -0.00029 0.00096 0.00066 -3.01100 D42 -0.93432 0.00002 0.00079 0.00009 0.00088 -0.93344 D43 -2.86939 0.00001 0.00109 0.00017 0.00126 -2.86813 D44 -0.80883 0.00000 -0.00034 0.00128 0.00093 -0.80790 D45 1.26851 0.00001 0.00074 0.00041 0.00115 1.26966 D46 0.58631 -0.00001 0.00133 -0.00054 0.00079 0.58710 D47 -1.51098 0.00002 0.00183 -0.00065 0.00118 -1.50980 D48 2.70195 0.00001 0.00186 -0.00077 0.00108 2.70303 D49 -1.25638 -0.00004 -0.00005 0.00039 0.00033 -1.25605 D50 2.92952 -0.00001 0.00045 0.00027 0.00073 2.93024 D51 0.85926 -0.00002 0.00048 0.00015 0.00063 0.85989 D52 2.83134 -0.00004 -0.00020 0.00010 -0.00010 2.83124 D53 0.73406 -0.00001 0.00031 -0.00001 0.00029 0.73435 D54 -1.33620 -0.00003 0.00033 -0.00014 0.00020 -1.33601 D55 -1.01283 -0.00001 -0.00591 0.00090 -0.00501 -1.01783 D56 1.09580 -0.00002 -0.00598 0.00074 -0.00524 1.09056 D57 -3.09785 -0.00001 -0.00595 0.00083 -0.00512 -3.10297 D58 1.04889 0.00000 -0.00586 0.00094 -0.00493 1.04396 D59 -3.12567 -0.00000 -0.00593 0.00078 -0.00515 -3.13082 D60 -1.03614 0.00000 -0.00590 0.00087 -0.00504 -1.04118 D61 -3.10484 -0.00002 -0.00542 0.00083 -0.00458 -3.10943 D62 -0.99621 -0.00002 -0.00549 0.00067 -0.00481 -1.00103 D63 1.09332 -0.00002 -0.00546 0.00076 -0.00470 1.08862 D64 0.02998 0.00002 -0.00074 -0.00013 -0.00088 0.02910 D65 2.13914 0.00002 -0.00158 -0.00007 -0.00165 2.13749 D66 -2.05697 0.00001 -0.00229 0.00070 -0.00159 -2.05857 D67 -2.01343 -0.00001 -0.00076 -0.00038 -0.00114 -2.01457 D68 0.09573 -0.00001 -0.00159 -0.00032 -0.00191 0.09382 D69 2.18281 -0.00002 -0.00230 0.00045 -0.00186 2.18095 D70 2.12063 -0.00002 -0.00116 -0.00007 -0.00124 2.11939 D71 -2.05340 -0.00002 -0.00200 -0.00001 -0.00201 -2.05540 D72 0.03368 -0.00003 -0.00271 0.00076 -0.00195 0.03173 D73 -3.04404 -0.00005 -0.00854 -0.00179 -0.01034 -3.05437 D74 1.21167 -0.00003 -0.00841 -0.00183 -0.01024 1.20143 D75 -0.95809 -0.00003 -0.00758 -0.00241 -0.00999 -0.96808 D76 0.60103 -0.00001 0.00126 -0.00052 0.00074 0.60177 D77 -1.27812 0.00001 0.00029 0.00060 0.00089 -1.27723 D78 2.78826 -0.00001 0.00107 -0.00014 0.00092 2.78918 D79 -1.50402 0.00003 0.00255 -0.00073 0.00181 -1.50221 D80 2.90001 0.00004 0.00158 0.00039 0.00197 2.90198 D81 0.68320 0.00003 0.00235 -0.00035 0.00200 0.68520 D82 2.67014 -0.00001 0.00229 -0.00052 0.00176 2.67190 D83 0.79099 0.00001 0.00132 0.00060 0.00192 0.79291 D84 -1.42582 -0.00001 0.00209 -0.00014 0.00195 -1.42387 D85 -0.64282 -0.00004 -0.00023 0.00073 0.00049 -0.64233 D86 1.45032 -0.00003 -0.00025 0.00116 0.00090 1.45122 D87 -2.74933 -0.00000 0.00042 0.00063 0.00105 -2.74828 D88 1.23379 -0.00001 0.00089 -0.00040 0.00048 1.23428 D89 -2.95625 -0.00000 0.00087 0.00003 0.00090 -2.95536 D90 -0.87272 0.00002 0.00154 -0.00049 0.00105 -0.87167 D91 -2.83356 -0.00001 0.00022 0.00021 0.00044 -2.83312 D92 -0.74042 -0.00000 0.00021 0.00064 0.00085 -0.73957 D93 1.34312 0.00002 0.00088 0.00012 0.00100 1.34412 D94 0.02855 0.00003 -0.00061 -0.00009 -0.00070 0.02784 D95 2.11006 0.00001 -0.00065 -0.00047 -0.00113 2.10893 D96 -2.06297 0.00001 -0.00190 0.00060 -0.00130 -2.06427 D97 -2.06093 0.00000 -0.00156 0.00019 -0.00138 -2.06231 D98 0.02059 -0.00002 -0.00161 -0.00019 -0.00180 0.01879 D99 2.13074 -0.00002 -0.00285 0.00088 -0.00198 2.12877 D100 2.12336 -0.00001 -0.00086 -0.00057 -0.00143 2.12193 D101 -2.07831 -0.00003 -0.00090 -0.00095 -0.00185 -2.08016 D102 0.03185 -0.00003 -0.00215 0.00012 -0.00202 0.02982 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.018491 0.001800 NO RMS Displacement 0.002518 0.001200 NO Predicted change in Energy=-1.723456D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012263 -0.006798 -0.018453 2 6 0 -0.016308 0.019620 1.556798 3 6 0 1.501157 0.016137 1.885473 4 6 0 2.111700 -0.914359 0.789243 5 6 0 0.883337 -1.302932 -0.067620 6 6 0 0.051120 -2.304191 0.766418 7 6 0 -0.541682 -1.405304 1.894393 8 1 0 -1.636864 -1.420097 1.893167 9 1 0 -0.214703 -1.709867 2.890437 10 1 0 -0.734490 -2.773111 0.164676 11 1 0 0.675366 -3.113180 1.161012 12 1 0 1.136176 -1.659785 -1.072217 13 1 0 2.881002 -0.401506 0.201625 14 1 0 2.580236 -1.790980 1.250667 15 1 0 1.896267 1.037852 1.792047 16 8 0 1.707681 -0.429084 3.225928 17 1 0 2.653221 -0.341971 3.419171 18 6 0 -0.781825 1.143592 2.243441 19 1 0 -0.400017 2.130467 1.952933 20 1 0 -1.850209 1.110562 1.999081 21 1 0 -0.684300 1.059421 3.331612 22 6 0 -1.375057 -0.158827 -0.669192 23 1 0 -1.957802 0.763262 -0.555116 24 1 0 -1.268764 -0.343207 -1.745631 25 1 0 -1.970452 -0.974895 -0.253905 26 6 0 0.673846 1.217315 -0.682346 27 1 0 0.726797 1.071741 -1.768490 28 1 0 0.078951 2.121902 -0.507113 29 1 0 1.689296 1.421883 -0.334435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575731 0.000000 3 C 2.417078 1.552656 0.000000 4 C 2.425630 2.447423 1.562148 0.000000 5 C 1.562418 2.279745 2.436435 1.547282 0.000000 6 C 2.428074 2.455473 2.956148 2.485587 1.546197 7 C 2.433444 1.555763 2.488727 2.915959 2.427066 8 H 2.893325 2.193657 3.451087 3.940325 3.195282 9 H 3.378401 2.192961 2.633100 3.234192 3.181413 10 H 2.871179 3.202052 3.967261 3.456276 2.198352 11 H 3.388282 3.232569 3.316534 2.652561 2.197678 12 H 2.259638 3.325709 3.419043 2.229874 1.095667 13 H 2.904117 3.226182 2.216696 1.095508 2.208105 14 H 3.374679 3.180257 2.198423 1.095857 2.203529 15 H 2.814014 2.179469 1.099428 2.205256 3.156526 16 O 3.684939 2.441203 1.427478 2.517172 3.505797 17 H 4.347903 3.274992 1.951338 2.745431 4.026617 18 C 2.658972 1.523419 2.571245 3.836971 3.754896 19 H 2.936706 2.181704 2.844188 4.115078 4.185434 20 H 2.964411 2.179210 3.527368 4.610937 4.191476 21 H 3.583986 2.162721 2.820635 4.263457 4.426395 22 C 1.539880 2.614014 3.850913 3.854262 2.602154 23 H 2.182236 2.963542 4.298729 4.602452 3.546672 24 H 2.176544 3.550538 4.581103 4.263724 2.892806 25 H 2.218966 2.843656 4.196564 4.213762 2.878615 26 C 1.541719 2.631454 2.953128 2.962606 2.602578 27 H 2.176335 3.566048 3.881414 3.522009 2.925155 28 H 2.185086 2.947608 3.490185 3.877047 3.545374 29 H 2.225626 2.907265 2.634295 2.626615 2.854010 6 7 8 9 10 6 C 0.000000 7 C 1.559403 0.000000 8 H 2.213702 1.095284 0.000000 9 H 2.221563 1.091686 1.760982 0.000000 10 H 1.095063 2.213592 2.373312 2.971605 0.000000 11 H 1.095378 2.221687 2.957870 2.398421 1.759553 12 H 2.230063 3.417709 4.067026 4.186885 2.503755 13 H 3.456505 3.948143 4.930513 4.304057 4.324079 14 H 2.625702 3.210841 4.281857 3.241467 3.623723 15 H 3.952940 3.452982 4.305201 3.634916 4.908427 16 O 3.508477 2.790273 3.734213 2.334206 4.563981 17 H 4.202182 3.696353 4.679303 3.221131 5.289496 18 C 3.842213 2.583868 2.725121 2.980345 4.434418 19 H 4.612758 3.539093 3.760302 3.957451 5.230184 20 H 4.098176 2.837743 2.541844 3.379972 4.437655 21 H 4.293594 2.856713 3.020681 2.843257 4.971952 22 C 2.949159 2.969879 2.867931 4.052543 2.817826 23 H 3.897626 3.564852 3.296081 4.585477 3.810581 24 H 3.449338 3.860890 3.812616 4.946911 3.136743 25 H 2.625803 2.615687 2.217973 3.675558 2.221800 26 C 3.858459 3.872366 4.350700 4.703476 4.315594 27 H 4.275419 4.600163 5.020347 5.507210 4.544819 28 H 4.605752 4.312030 4.609895 5.129526 5.007409 29 H 4.216529 4.235318 4.909420 4.881891 4.870506 11 12 13 14 15 11 H 0.000000 12 H 2.704074 0.000000 13 H 3.624697 2.500071 0.000000 14 H 2.320513 2.738304 1.766801 0.000000 15 H 4.372628 4.007367 2.360275 2.960269 0.000000 16 O 3.540328 4.507249 3.244049 2.552992 2.059971 17 H 4.085436 4.920429 3.226148 2.609092 2.263718 18 C 4.627653 4.746707 4.469076 4.571736 2.717925 19 H 5.411047 5.086986 4.499228 4.975222 2.548061 20 H 4.992082 5.101586 5.282192 5.348636 3.752897 21 H 4.895998 5.486522 4.964122 4.807527 3.005005 22 C 4.035107 2.953234 4.351006 4.689789 4.265126 23 H 4.990539 3.963742 5.034220 5.511696 4.520888 24 H 4.461050 2.823225 4.584295 5.088089 4.943674 25 H 3.684374 3.284790 4.906413 4.861944 4.815453 26 C 4.706502 2.939974 2.876373 4.052246 2.765708 27 H 5.108639 2.848441 3.269925 4.554746 3.747830 28 H 5.526703 3.967143 3.836847 4.965568 3.124731 29 H 4.881722 3.216665 2.243272 3.691722 2.170770 16 17 18 19 20 16 O 0.000000 17 H 0.969008 0.000000 18 C 3.104228 3.922854 0.000000 19 H 3.551649 4.193455 1.097313 0.000000 20 H 4.066233 4.940383 1.096470 1.773526 0.000000 21 H 2.819289 3.620858 1.095771 1.768817 1.771327 22 C 4.974764 5.742410 3.245250 3.614846 2.992791 23 H 5.399422 6.186924 3.059329 3.253653 2.579944 24 H 5.795084 6.485148 4.284900 4.533560 4.058865 25 H 5.092722 5.938891 3.483899 4.120640 3.072382 26 C 4.365095 4.813703 3.268737 2.988599 3.684060 27 H 5.306488 5.711524 4.286804 4.029839 4.564762 28 H 4.805819 5.302193 3.043612 2.506255 3.320463 29 H 4.012805 4.257921 3.581805 3.177951 4.250918 21 22 23 24 25 21 H 0.000000 22 C 4.238833 0.000000 23 H 4.100753 1.096747 0.000000 24 H 5.299751 1.097276 1.765325 0.000000 25 H 4.318398 1.092211 1.764108 1.765402 0.000000 26 C 4.240442 2.468186 2.673560 2.709157 3.461453 27 H 5.291728 2.672180 2.962180 2.446398 3.709156 28 H 4.055519 2.709638 2.448789 3.070346 3.722139 29 H 4.382378 3.464241 3.712655 3.722517 4.375475 26 27 28 29 26 C 0.000000 27 H 1.097134 0.000000 28 H 1.096762 1.764544 0.000000 29 H 1.092716 1.762247 1.764386 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093746 0.006782 0.285638 2 6 0 -0.193481 0.667449 -0.338458 3 6 0 -1.273891 0.261352 0.700069 4 6 0 -0.846977 -1.178695 1.129389 5 6 0 0.451374 -1.417005 0.322187 6 6 0 0.032241 -1.639218 -1.149435 7 6 0 -0.435809 -0.219523 -1.593431 8 1 0 0.145222 0.153026 -2.443875 9 1 0 -1.487753 -0.195287 -1.884299 10 1 0 0.869802 -1.999690 -1.755829 11 1 0 -0.764385 -2.386635 -1.230726 12 1 0 1.089824 -2.208838 0.729456 13 1 0 -0.681662 -1.249619 2.210027 14 1 0 -1.627697 -1.901908 0.867968 15 1 0 -1.233241 0.950140 1.556026 16 8 0 -2.571364 0.346246 0.110958 17 1 0 -3.219841 0.164199 0.807602 18 6 0 -0.165336 2.162531 -0.629564 19 1 0 0.039989 2.747902 0.275576 20 1 0 0.600065 2.413236 -1.373577 21 1 0 -1.134285 2.490907 -1.022016 22 6 0 2.345755 0.106934 -0.605246 23 1 0 2.717472 1.138376 -0.633692 24 1 0 3.151011 -0.515915 -0.195811 25 1 0 2.179485 -0.208845 -1.637507 26 6 0 1.500278 0.545627 1.671739 27 1 0 2.348539 -0.029454 2.063449 28 1 0 1.824750 1.590917 1.601218 29 1 0 0.706217 0.500108 2.421021 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4736100 1.1073748 1.0391331 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.8376514922 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 201 RedAO= T EigKep= 1.41D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556355/Gau-13590.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000081 -0.000137 0.000403 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -467.114887800 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0097 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 0.000005881 0.000008935 -0.000072021 2 6 -0.000074017 0.000057268 0.000016009 3 6 0.000046281 0.000002973 -0.000007002 4 6 -0.000025826 -0.000049460 -0.000069306 5 6 0.000063243 -0.000031667 0.000063961 6 6 -0.000036890 -0.000023017 0.000002230 7 6 -0.000022325 -0.000018665 0.000048318 8 1 -0.000004409 0.000018250 -0.000042102 9 1 0.000033008 -0.000006311 -0.000001383 10 1 -0.000001608 -0.000011295 0.000003301 11 1 0.000026728 0.000002732 0.000013627 12 1 -0.000004767 0.000001023 -0.000034081 13 1 -0.000004761 0.000035312 -0.000007423 14 1 -0.000015426 -0.000003293 0.000025164 15 1 -0.000004105 0.000011741 0.000025402 16 8 -0.000014767 0.000003367 0.000042919 17 1 0.000029085 -0.000013113 0.000001971 18 6 0.000023864 -0.000018050 -0.000024755 19 1 0.000008089 0.000017648 -0.000004299 20 1 -0.000018250 -0.000002176 -0.000001200 21 1 0.000000593 -0.000000746 0.000025262 22 6 -0.000058774 -0.000028262 0.000022843 23 1 0.000000476 0.000028934 -0.000003816 24 1 0.000008792 0.000012684 -0.000018694 25 1 0.000032846 -0.000006069 0.000001292 26 6 0.000059933 0.000020565 -0.000015799 27 1 -0.000003451 -0.000005739 -0.000011491 28 1 -0.000036938 0.000005287 0.000008399 29 1 -0.000012505 -0.000008856 0.000012676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074017 RMS 0.000027690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049893 RMS 0.000013223 Search for a local minimum. Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.25D-06 DEPred=-1.72D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 1.2229D+00 8.9003D-02 Trust test= 1.30D+00 RLast= 2.97D-02 DXMaxT set to 7.27D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00159 0.00224 0.00249 0.00367 0.00412 Eigenvalues --- 0.00871 0.02239 0.02564 0.02841 0.03301 Eigenvalues --- 0.03568 0.03822 0.04356 0.04513 0.04771 Eigenvalues --- 0.05042 0.05074 0.05112 0.05171 0.05269 Eigenvalues --- 0.05333 0.05428 0.05548 0.05595 0.05620 Eigenvalues --- 0.05837 0.06004 0.06385 0.06754 0.06830 Eigenvalues --- 0.06854 0.07146 0.07660 0.08126 0.08983 Eigenvalues --- 0.09190 0.10595 0.11217 0.12822 0.13991 Eigenvalues --- 0.15774 0.15978 0.15997 0.16000 0.16001 Eigenvalues --- 0.16007 0.16043 0.16146 0.16374 0.16468 Eigenvalues --- 0.17590 0.21954 0.23641 0.25372 0.25632 Eigenvalues --- 0.26626 0.27742 0.28096 0.28280 0.28935 Eigenvalues --- 0.29162 0.30678 0.31916 0.32048 0.32061 Eigenvalues --- 0.32099 0.32120 0.32197 0.32201 0.32216 Eigenvalues --- 0.32233 0.32257 0.32261 0.32268 0.32408 Eigenvalues --- 0.32612 0.32892 0.33073 0.37681 0.44654 Eigenvalues --- 0.58605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.18663769D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10588 0.12548 -0.18219 -0.16786 0.05235 RFO-DIIS coefs: 0.05823 0.01381 -0.00571 Iteration 1 RMS(Cart)= 0.00112983 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97770 0.00005 -0.00005 0.00017 0.00012 2.97782 R2 2.95254 0.00004 0.00015 0.00000 0.00015 2.95270 R3 2.90995 0.00001 -0.00001 0.00003 0.00002 2.90997 R4 2.91343 0.00002 0.00013 -0.00006 0.00007 2.91349 R5 2.93409 0.00005 0.00014 0.00009 0.00023 2.93432 R6 2.93997 0.00002 -0.00028 0.00016 -0.00012 2.93985 R7 2.87884 -0.00001 -0.00006 0.00006 -0.00000 2.87884 R8 2.95203 0.00003 -0.00009 0.00017 0.00008 2.95211 R9 2.07762 0.00001 -0.00022 0.00022 -0.00001 2.07761 R10 2.69754 0.00005 -0.00012 0.00015 0.00004 2.69758 R11 2.92394 -0.00004 0.00009 -0.00021 -0.00012 2.92382 R12 2.07021 0.00002 -0.00018 0.00018 -0.00000 2.07021 R13 2.07087 0.00001 -0.00006 0.00005 -0.00001 2.07086 R14 2.92189 0.00003 0.00032 -0.00008 0.00024 2.92213 R15 2.07051 0.00003 -0.00034 0.00033 -0.00001 2.07050 R16 2.94684 0.00001 -0.00014 0.00013 -0.00000 2.94684 R17 2.06937 0.00000 -0.00021 0.00018 -0.00003 2.06933 R18 2.06996 0.00002 -0.00012 0.00011 -0.00000 2.06996 R19 2.06979 0.00000 -0.00004 0.00002 -0.00001 2.06977 R20 2.06299 0.00001 -0.00018 0.00015 -0.00003 2.06296 R21 1.83116 0.00003 0.00022 -0.00013 0.00009 1.83125 R22 2.07362 0.00002 -0.00017 0.00016 -0.00001 2.07361 R23 2.07203 0.00002 -0.00013 0.00013 -0.00000 2.07203 R24 2.07071 0.00003 -0.00019 0.00020 0.00000 2.07071 R25 2.07255 0.00002 -0.00015 0.00017 0.00002 2.07257 R26 2.07355 0.00002 -0.00012 0.00011 -0.00000 2.07355 R27 2.06398 -0.00001 -0.00008 0.00003 -0.00006 2.06392 R28 2.07328 0.00001 -0.00011 0.00010 -0.00001 2.07327 R29 2.07258 0.00003 -0.00016 0.00017 0.00002 2.07260 R30 2.06493 -0.00001 -0.00009 0.00004 -0.00005 2.06488 A1 1.62630 -0.00001 -0.00027 0.00017 -0.00010 1.62621 A2 1.99082 0.00000 0.00042 -0.00028 0.00014 1.99096 A3 2.00971 -0.00000 0.00003 -0.00016 -0.00013 2.00958 A4 1.99005 0.00000 -0.00032 0.00021 -0.00011 1.98994 A5 1.98874 0.00001 0.00018 0.00005 0.00022 1.98896 A6 1.85774 -0.00000 -0.00005 0.00002 -0.00002 1.85771 A7 1.76589 0.00000 0.00024 -0.00008 0.00017 1.76606 A8 1.78002 -0.00000 0.00003 -0.00008 -0.00005 1.77997 A9 2.06243 0.00000 -0.00043 0.00031 -0.00012 2.06231 A10 1.85673 -0.00001 0.00017 -0.00019 -0.00002 1.85671 A11 1.97943 0.00000 0.00007 -0.00007 -0.00000 1.97943 A12 1.99133 0.00001 -0.00003 0.00006 0.00003 1.99136 A13 1.80777 -0.00002 0.00004 -0.00003 0.00002 1.80779 A14 1.90833 0.00000 0.00026 -0.00023 0.00004 1.90837 A15 1.91865 0.00002 -0.00022 0.00020 -0.00002 1.91863 A16 1.93206 0.00002 -0.00037 0.00035 -0.00002 1.93204 A17 2.00054 0.00000 0.00013 -0.00008 0.00005 2.00059 A18 1.89405 -0.00001 0.00016 -0.00021 -0.00005 1.89399 A19 1.80074 0.00003 -0.00018 0.00015 -0.00003 1.80071 A20 1.95198 -0.00002 -0.00032 0.00011 -0.00021 1.95176 A21 1.92635 -0.00002 0.00021 -0.00020 0.00001 1.92636 A22 1.95845 -0.00001 -0.00008 0.00005 -0.00004 1.95841 A23 1.95165 -0.00001 0.00038 -0.00027 0.00011 1.95176 A24 1.87559 0.00002 -0.00000 0.00015 0.00015 1.87574 A25 1.78938 -0.00000 0.00009 -0.00018 -0.00009 1.78929 A26 1.79276 0.00001 0.00016 0.00001 0.00017 1.79294 A27 2.01274 -0.00001 -0.00002 -0.00008 -0.00010 2.01264 A28 1.86628 -0.00001 -0.00003 0.00002 -0.00001 1.86627 A29 1.98925 0.00000 -0.00008 0.00011 0.00003 1.98928 A30 1.99092 0.00000 -0.00008 0.00008 0.00000 1.99092 A31 1.79416 -0.00001 -0.00006 0.00010 0.00004 1.79420 A32 1.94660 0.00001 0.00029 -0.00007 0.00022 1.94682 A33 1.94533 -0.00000 -0.00012 -0.00010 -0.00022 1.94511 A34 1.95152 0.00000 -0.00001 0.00008 0.00008 1.95160 A35 1.96253 0.00000 -0.00013 -0.00001 -0.00014 1.96239 A36 1.86559 0.00000 0.00003 -0.00001 0.00002 1.86561 A37 1.81586 0.00002 -0.00004 0.00001 -0.00003 1.81583 A38 1.92814 -0.00001 -0.00001 -0.00014 -0.00016 1.92799 A39 1.93089 -0.00001 0.00025 -0.00011 0.00014 1.93103 A40 1.95144 -0.00001 -0.00011 -0.00002 -0.00013 1.95131 A41 1.96632 -0.00002 -0.00003 -0.00004 -0.00007 1.96625 A42 1.87208 0.00002 -0.00006 0.00028 0.00023 1.87230 A43 1.87591 0.00000 -0.00005 0.00009 0.00004 1.87595 A44 1.94913 0.00000 -0.00014 0.00011 -0.00003 1.94910 A45 1.94653 0.00000 -0.00020 0.00013 -0.00007 1.94645 A46 1.92432 0.00000 0.00003 0.00002 0.00006 1.92437 A47 1.88297 0.00000 0.00014 -0.00007 0.00006 1.88303 A48 1.87656 -0.00000 0.00008 -0.00008 0.00000 1.87656 A49 1.88149 -0.00000 0.00011 -0.00012 -0.00001 1.88148 A50 1.93022 -0.00001 0.00038 -0.00026 0.00012 1.93035 A51 1.92184 -0.00000 -0.00026 0.00011 -0.00015 1.92170 A52 1.98691 -0.00003 0.00006 -0.00013 -0.00008 1.98683 A53 1.87002 0.00000 -0.00008 0.00001 -0.00007 1.86996 A54 1.87443 0.00003 -0.00006 0.00021 0.00015 1.87457 A55 1.87576 0.00002 -0.00005 0.00007 0.00003 1.87579 A56 1.91948 0.00000 0.00011 -0.00002 0.00009 1.91957 A57 1.93190 -0.00004 -0.00002 -0.00018 -0.00021 1.93170 A58 1.99360 -0.00001 0.00009 -0.00010 -0.00001 1.99359 A59 1.86898 0.00001 -0.00005 0.00007 0.00002 1.86900 A60 1.87045 0.00001 0.00005 0.00008 0.00013 1.87058 A61 1.87421 0.00002 -0.00019 0.00018 -0.00001 1.87420 D1 0.97357 -0.00001 -0.00020 -0.00011 -0.00031 0.97326 D2 -0.93976 0.00001 -0.00046 0.00013 -0.00033 -0.94009 D3 -3.13806 0.00000 -0.00018 -0.00008 -0.00025 -3.13831 D4 3.03517 -0.00001 -0.00058 0.00013 -0.00045 3.03472 D5 1.12184 0.00001 -0.00084 0.00038 -0.00046 1.12138 D6 -1.07646 -0.00000 -0.00055 0.00017 -0.00039 -1.07684 D7 -1.09237 -0.00001 -0.00026 -0.00021 -0.00047 -1.09284 D8 -3.00570 0.00000 -0.00053 0.00004 -0.00049 -3.00619 D9 1.07919 -0.00001 -0.00024 -0.00017 -0.00041 1.07878 D10 -0.96444 -0.00000 -0.00028 -0.00011 -0.00039 -0.96482 D11 0.97027 -0.00000 -0.00023 -0.00014 -0.00037 0.96990 D12 -3.13639 0.00000 -0.00023 -0.00007 -0.00030 -3.13669 D13 -3.02668 0.00000 -0.00051 0.00006 -0.00046 -3.02714 D14 -1.09197 -0.00000 -0.00047 0.00003 -0.00044 -1.09241 D15 1.08455 0.00000 -0.00046 0.00009 -0.00037 1.08418 D16 1.11887 -0.00000 -0.00034 -0.00018 -0.00052 1.11835 D17 3.05358 -0.00001 -0.00029 -0.00021 -0.00050 3.05308 D18 -1.05308 -0.00000 -0.00029 -0.00015 -0.00043 -1.05352 D19 1.24799 0.00000 -0.00140 -0.00046 -0.00186 1.24614 D20 -2.97174 -0.00001 -0.00143 -0.00053 -0.00196 -2.97370 D21 -0.86409 -0.00001 -0.00164 -0.00045 -0.00209 -0.86618 D22 3.08757 -0.00001 -0.00167 -0.00029 -0.00196 3.08562 D23 -1.13216 -0.00001 -0.00170 -0.00036 -0.00206 -1.13422 D24 0.97549 -0.00001 -0.00191 -0.00028 -0.00219 0.97330 D25 -0.98777 0.00001 -0.00170 -0.00006 -0.00176 -0.98954 D26 1.07568 0.00000 -0.00173 -0.00014 -0.00186 1.07381 D27 -3.09986 -0.00000 -0.00194 -0.00005 -0.00199 -3.10185 D28 3.05548 0.00000 -0.00173 -0.00044 -0.00217 3.05332 D29 -1.16598 -0.00000 -0.00174 -0.00048 -0.00222 -1.16819 D30 0.95183 -0.00001 -0.00193 -0.00046 -0.00239 0.94945 D31 1.20553 0.00001 -0.00152 -0.00059 -0.00210 1.20343 D32 -3.01593 0.00000 -0.00153 -0.00063 -0.00216 -3.01808 D33 -0.89812 -0.00000 -0.00172 -0.00060 -0.00233 -0.90044 D34 -1.00310 -0.00000 -0.00119 -0.00091 -0.00210 -1.00520 D35 1.05863 -0.00001 -0.00120 -0.00095 -0.00215 1.05648 D36 -3.10675 -0.00001 -0.00140 -0.00092 -0.00232 -3.10907 D37 -0.64135 0.00001 0.00043 0.00038 0.00081 -0.64054 D38 1.41888 0.00001 0.00015 0.00066 0.00081 1.41969 D39 -2.78675 0.00001 0.00037 0.00039 0.00076 -2.78599 D40 1.21196 -0.00000 0.00061 0.00021 0.00082 1.21277 D41 -3.01100 0.00000 0.00032 0.00049 0.00082 -3.01018 D42 -0.93344 0.00000 0.00054 0.00022 0.00076 -0.93268 D43 -2.86813 -0.00000 0.00075 0.00009 0.00084 -2.86729 D44 -0.80790 0.00001 0.00047 0.00037 0.00084 -0.80706 D45 1.26966 0.00000 0.00069 0.00010 0.00079 1.27045 D46 0.58710 -0.00000 0.00098 -0.00009 0.00089 0.58798 D47 -1.50980 0.00001 0.00114 -0.00000 0.00114 -1.50866 D48 2.70303 -0.00001 0.00106 -0.00020 0.00086 2.70390 D49 -1.25605 0.00000 0.00066 0.00007 0.00073 -1.25532 D50 2.93024 0.00001 0.00082 0.00016 0.00098 2.93122 D51 0.85989 -0.00001 0.00073 -0.00003 0.00071 0.86059 D52 2.83124 0.00001 0.00045 0.00027 0.00072 2.83197 D53 0.73435 0.00001 0.00061 0.00036 0.00097 0.73532 D54 -1.33601 -0.00001 0.00053 0.00017 0.00070 -1.33531 D55 -1.01783 -0.00000 -0.00224 0.00123 -0.00101 -1.01884 D56 1.09056 0.00000 -0.00231 0.00131 -0.00100 1.08956 D57 -3.10297 -0.00000 -0.00227 0.00125 -0.00103 -3.10400 D58 1.04396 0.00000 -0.00218 0.00131 -0.00087 1.04309 D59 -3.13082 0.00001 -0.00225 0.00138 -0.00087 -3.13169 D60 -1.04118 0.00001 -0.00221 0.00132 -0.00089 -1.04207 D61 -3.10943 -0.00001 -0.00191 0.00104 -0.00087 -3.11030 D62 -1.00103 -0.00000 -0.00198 0.00111 -0.00087 -1.00189 D63 1.08862 -0.00001 -0.00194 0.00105 -0.00089 1.08773 D64 0.02910 -0.00001 -0.00069 -0.00036 -0.00105 0.02805 D65 2.13749 -0.00000 -0.00106 -0.00016 -0.00122 2.13626 D66 -2.05857 -0.00001 -0.00113 -0.00003 -0.00116 -2.05973 D67 -2.01457 -0.00000 -0.00085 -0.00025 -0.00109 -2.01566 D68 0.09382 -0.00000 -0.00122 -0.00004 -0.00126 0.09255 D69 2.18095 -0.00000 -0.00129 0.00008 -0.00121 2.17975 D70 2.11939 -0.00000 -0.00086 -0.00018 -0.00104 2.11836 D71 -2.05540 0.00000 -0.00123 0.00002 -0.00121 -2.05661 D72 0.03173 0.00000 -0.00130 0.00015 -0.00115 0.03058 D73 -3.05437 -0.00002 -0.00169 -0.00070 -0.00239 -3.05677 D74 1.20143 -0.00000 -0.00167 -0.00076 -0.00243 1.19900 D75 -0.96808 -0.00001 -0.00140 -0.00099 -0.00239 -0.97047 D76 0.60177 0.00001 0.00065 0.00026 0.00092 0.60268 D77 -1.27723 0.00000 0.00045 0.00031 0.00076 -1.27646 D78 2.78918 0.00000 0.00064 0.00011 0.00075 2.78993 D79 -1.50221 0.00001 0.00119 0.00002 0.00121 -1.50100 D80 2.90198 0.00001 0.00099 0.00007 0.00106 2.90304 D81 0.68520 0.00000 0.00118 -0.00014 0.00104 0.68624 D82 2.67190 -0.00000 0.00097 -0.00001 0.00096 2.67287 D83 0.79291 -0.00001 0.00078 0.00004 0.00081 0.79372 D84 -1.42387 -0.00001 0.00096 -0.00017 0.00079 -1.42308 D85 -0.64233 0.00000 0.00069 0.00015 0.00084 -0.64149 D86 1.45122 0.00000 0.00079 0.00027 0.00106 1.45228 D87 -2.74828 0.00000 0.00094 0.00015 0.00108 -2.74719 D88 1.23428 0.00000 0.00084 -0.00003 0.00080 1.23508 D89 -2.95536 0.00000 0.00093 0.00009 0.00102 -2.95433 D90 -0.87167 0.00000 0.00109 -0.00004 0.00105 -0.87062 D91 -2.83312 0.00000 0.00065 0.00019 0.00084 -2.83228 D92 -0.73957 0.00001 0.00075 0.00031 0.00106 -0.73851 D93 1.34412 0.00001 0.00090 0.00019 0.00108 1.34520 D94 0.02784 -0.00000 -0.00097 -0.00006 -0.00103 0.02681 D95 2.10893 -0.00001 -0.00107 -0.00023 -0.00130 2.10763 D96 -2.06427 0.00001 -0.00124 0.00009 -0.00115 -2.06542 D97 -2.06231 -0.00000 -0.00128 -0.00007 -0.00135 -2.06366 D98 0.01879 -0.00001 -0.00137 -0.00025 -0.00162 0.01717 D99 2.12877 0.00000 -0.00154 0.00008 -0.00147 2.12730 D100 2.12193 -0.00001 -0.00122 -0.00012 -0.00134 2.12060 D101 -2.08016 -0.00002 -0.00131 -0.00029 -0.00160 -2.08176 D102 0.02982 -0.00000 -0.00148 0.00003 -0.00145 0.02837 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006704 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-2.967705D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012126 -0.006781 -0.018503 2 6 0 -0.016279 0.019803 1.556810 3 6 0 1.501283 0.015850 1.885609 4 6 0 2.111794 -0.914003 0.788756 5 6 0 0.883212 -1.303012 -0.067481 6 6 0 0.051399 -2.304205 0.767273 7 6 0 -0.542102 -1.404862 1.894512 8 1 0 -1.637280 -1.419376 1.892206 9 1 0 -0.215956 -1.709262 2.890861 10 1 0 -0.733774 -2.774321 0.165927 11 1 0 0.676299 -3.112298 1.162666 12 1 0 1.135685 -1.660136 -1.072065 13 1 0 2.880318 -0.400287 0.200876 14 1 0 2.581198 -1.790420 1.249672 15 1 0 1.896598 1.037549 1.792929 16 8 0 1.707616 -0.430273 3.225815 17 1 0 2.653533 -0.345519 3.418500 18 6 0 -0.781460 1.144122 2.243257 19 1 0 -0.398702 2.130788 1.953306 20 1 0 -1.849682 1.111880 1.998088 21 1 0 -0.684817 1.059583 3.331481 22 6 0 -1.375167 -0.159031 -0.669276 23 1 0 -1.958833 0.762302 -0.553720 24 1 0 -1.268715 -0.341505 -1.746021 25 1 0 -1.969597 -0.976428 -0.255301 26 6 0 0.673520 1.217461 -0.682427 27 1 0 0.728486 1.071033 -1.768350 28 1 0 0.077179 2.121446 -0.508946 29 1 0 1.688059 1.423560 -0.332849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575793 0.000000 3 C 2.417384 1.552778 0.000000 4 C 2.425556 2.447569 1.562190 0.000000 5 C 1.562499 2.279747 2.436385 1.547218 0.000000 6 C 2.428403 2.455395 2.955587 2.485628 1.546323 7 C 2.433398 1.555701 2.488760 2.916643 2.427203 8 H 2.892537 2.193484 3.451158 3.940629 3.194807 9 H 3.378588 2.192996 2.633524 3.235691 3.181980 10 H 2.872221 3.202575 3.967095 3.456292 2.198607 11 H 3.388292 3.231884 3.314899 2.651972 2.197633 12 H 2.259637 3.325688 3.419127 2.229833 1.095660 13 H 2.903360 3.225725 2.216581 1.095507 2.208022 14 H 3.374873 3.180901 2.198464 1.095852 2.203547 15 H 2.814809 2.179600 1.099424 2.205273 3.156946 16 O 3.685055 2.441303 1.427498 2.517263 3.505298 17 H 4.347960 3.275247 1.951415 2.744487 4.025282 18 C 2.658931 1.523418 2.571347 3.836974 3.754878 19 H 2.937008 2.181677 2.843851 4.114550 4.185435 20 H 2.963844 2.179157 3.527449 4.610854 4.191299 21 H 3.584028 2.162763 2.821163 4.263981 4.426456 22 C 1.539892 2.614195 3.851232 3.854184 2.602138 23 H 2.182344 2.962964 4.298828 4.602417 3.546712 24 H 2.176445 3.550751 4.581412 4.263882 2.893576 25 H 2.218899 2.844587 4.197037 4.213277 2.877577 26 C 1.541754 2.631423 2.953620 2.962457 2.602866 27 H 2.176423 3.566012 3.880984 3.520326 2.924548 28 H 2.184975 2.948386 3.492206 3.877839 3.545630 29 H 2.225632 2.906219 2.634025 2.627118 2.855239 6 7 8 9 10 6 C 0.000000 7 C 1.559401 0.000000 8 H 2.213602 1.095276 0.000000 9 H 2.221499 1.091669 1.761110 0.000000 10 H 1.095045 2.213632 2.373234 2.971153 0.000000 11 H 1.095376 2.221585 2.958185 2.398184 1.759552 12 H 2.230172 3.417707 4.066228 4.187378 2.503779 13 H 3.456659 3.948485 4.930297 4.305385 4.324224 14 H 2.626132 3.212395 4.283233 3.244096 3.623756 15 H 3.952727 3.452962 4.305186 3.635011 4.908803 16 O 3.507008 2.789879 3.734322 2.334124 4.562659 17 H 4.199590 3.695515 4.679082 3.220584 5.286980 18 C 3.842283 2.583840 2.725286 2.980098 4.435287 19 H 4.612855 3.539045 3.760515 3.957068 5.231356 20 H 4.098616 2.838042 2.542358 3.380081 4.438989 21 H 4.293280 2.856350 3.020585 2.842619 4.972118 22 C 2.949667 2.969697 2.866768 4.052352 2.819342 23 H 3.897374 3.563365 3.293277 4.583818 3.811347 24 H 3.451310 3.861629 3.812393 4.947700 3.140111 25 H 2.625467 2.615911 2.217752 3.675682 2.221960 26 C 3.858860 3.872329 4.349878 4.703750 4.316770 27 H 4.275519 4.600110 5.019826 5.507291 4.546028 28 H 4.606060 4.312188 4.608939 5.130199 5.008156 29 H 4.217245 4.234941 4.908261 4.881818 4.871986 11 12 13 14 15 11 H 0.000000 12 H 2.704411 0.000000 13 H 3.624603 2.500268 0.000000 14 H 2.320253 2.738055 1.766894 0.000000 15 H 4.371224 4.008078 2.360023 2.959935 0.000000 16 O 3.537436 4.506822 3.244439 2.553093 2.059946 17 H 4.080847 4.919070 3.226071 2.607064 2.264576 18 C 4.627078 4.746648 4.468236 4.572332 2.717746 19 H 5.410240 5.087074 4.497702 4.975016 2.547409 20 H 4.992213 5.101209 5.281053 5.349409 3.752629 21 H 4.894997 5.486559 4.964081 4.808670 3.005217 22 C 4.035630 2.952954 4.350232 4.690055 4.265994 23 H 4.990234 3.963954 5.033727 5.511851 4.521822 24 H 4.463276 2.823853 4.583486 5.088749 4.944206 25 H 3.684201 3.282886 4.905273 4.861817 4.816515 26 C 4.706505 2.940404 2.875290 4.052110 2.766890 27 H 5.108213 2.847789 3.266957 4.552901 3.748108 28 H 5.526781 3.967102 3.836739 4.966442 3.127898 29 H 4.882032 3.218810 2.243381 3.692118 2.170582 16 17 18 19 20 16 O 0.000000 17 H 0.969056 0.000000 18 C 3.104777 3.924206 0.000000 19 H 3.551745 4.194642 1.097308 0.000000 20 H 4.066930 4.941712 1.096470 1.773561 0.000000 21 H 2.820386 3.623046 1.095773 1.768815 1.771322 22 C 4.974822 5.742396 3.245542 3.615894 2.992526 23 H 5.399071 6.187060 3.058607 3.254526 2.577953 24 H 5.795307 6.485085 4.284723 4.533672 4.058104 25 H 5.092970 5.938702 3.485856 4.123160 3.074602 26 C 4.365632 4.814661 3.268329 2.988464 3.682778 27 H 5.306062 5.711027 4.286988 4.030429 4.564502 28 H 4.808122 5.305501 3.044183 2.507835 3.319222 29 H 4.012626 4.258450 3.579516 3.175098 4.248061 21 22 23 24 25 21 H 0.000000 22 C 4.238828 0.000000 23 H 4.099546 1.096756 0.000000 24 H 5.299530 1.097274 1.765287 0.000000 25 H 4.319839 1.092181 1.764187 1.765392 0.000000 26 C 4.240456 2.468202 2.674512 2.708115 3.461452 27 H 5.292054 2.673271 2.965186 2.446340 3.709591 28 H 4.056732 2.708430 2.448392 3.067233 3.721620 29 H 4.380678 3.464265 3.712932 3.722234 4.375431 26 27 28 29 26 C 0.000000 27 H 1.097128 0.000000 28 H 1.096771 1.764558 0.000000 29 H 1.092690 1.762304 1.764366 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093939 0.006123 0.285348 2 6 0 -0.193113 0.667753 -0.338243 3 6 0 -1.273785 0.261934 0.700304 4 6 0 -0.847062 -1.178098 1.130015 5 6 0 0.450473 -1.417261 0.321877 6 6 0 0.030064 -1.638947 -1.149594 7 6 0 -0.436107 -0.218593 -1.593452 8 1 0 0.145914 0.153413 -2.443448 9 1 0 -1.487883 -0.193115 -1.884758 10 1 0 0.866491 -2.000946 -1.756611 11 1 0 -0.767921 -2.384997 -1.230089 12 1 0 1.088642 -2.209618 0.728548 13 1 0 -0.680770 -1.248270 2.210551 14 1 0 -1.628315 -1.901131 0.869714 15 1 0 -1.233225 0.950876 1.556134 16 8 0 -2.571181 0.346894 0.110985 17 1 0 -3.219757 0.162888 0.807088 18 6 0 -0.164024 2.162925 -0.628789 19 1 0 0.040883 2.747840 0.276735 20 1 0 0.602089 2.413450 -1.372129 21 1 0 -1.132487 2.491963 -1.021895 22 6 0 2.345786 0.105288 -0.605893 23 1 0 2.717298 1.136764 -0.636053 24 1 0 3.151226 -0.516663 -0.195462 25 1 0 2.179426 -0.212334 -1.637543 26 6 0 1.501282 0.544816 1.671309 27 1 0 2.347859 -0.032173 2.063841 28 1 0 1.828534 1.589196 1.600021 29 1 0 0.706725 0.502065 2.420189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4736486 1.1073324 1.0391066 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.8293661074 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 201 RedAO= T EigKep= 1.41D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556355/Gau-13590.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000044 -0.000115 0.000302 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) = -467.114888202 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0097 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 0.000025055 -0.000015966 -0.000037232 2 6 -0.000060690 0.000057784 0.000024710 3 6 0.000024332 0.000010720 -0.000031614 4 6 -0.000039434 -0.000031685 -0.000032430 5 6 0.000039401 -0.000013058 0.000050874 6 6 -0.000005409 0.000022988 -0.000009127 7 6 -0.000020501 -0.000023040 0.000024293 8 1 -0.000007482 0.000013371 -0.000021387 9 1 0.000023068 0.000000059 0.000007676 10 1 -0.000006695 -0.000006974 -0.000010112 11 1 0.000020358 -0.000004811 0.000007903 12 1 0.000002746 -0.000006095 -0.000035514 13 1 -0.000000267 0.000017799 -0.000009849 14 1 -0.000006827 -0.000011656 0.000016606 15 1 -0.000001232 0.000018325 0.000020672 16 8 0.000012496 -0.000006536 0.000031482 17 1 -0.000011772 -0.000002630 -0.000011599 18 6 0.000025057 -0.000026918 -0.000019541 19 1 0.000001844 0.000020019 -0.000007299 20 1 -0.000020424 0.000003050 0.000003739 21 1 0.000002536 0.000001046 0.000025443 22 6 -0.000027985 -0.000018659 0.000018736 23 1 0.000004591 0.000022030 0.000003419 24 1 0.000003330 0.000004085 -0.000019144 25 1 0.000015096 -0.000013961 0.000003233 26 6 0.000031094 -0.000001384 0.000002507 27 1 -0.000002110 -0.000006916 -0.000015213 28 1 -0.000024414 0.000004083 0.000007471 29 1 0.000004237 -0.000005068 0.000011297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060690 RMS 0.000020431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040871 RMS 0.000009423 Search for a local minimum. Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.02D-07 DEPred=-2.97D-07 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.29D-02 DXMaxT set to 7.27D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00128 0.00233 0.00252 0.00389 0.00407 Eigenvalues --- 0.00866 0.02222 0.02553 0.02847 0.03304 Eigenvalues --- 0.03570 0.03812 0.04340 0.04552 0.04790 Eigenvalues --- 0.05022 0.05045 0.05110 0.05159 0.05184 Eigenvalues --- 0.05326 0.05428 0.05532 0.05594 0.05621 Eigenvalues --- 0.05839 0.06027 0.06349 0.06725 0.06827 Eigenvalues --- 0.06855 0.07180 0.07654 0.08103 0.09022 Eigenvalues --- 0.09215 0.10601 0.11168 0.12877 0.14319 Eigenvalues --- 0.15673 0.15924 0.15998 0.16001 0.16002 Eigenvalues --- 0.16044 0.16066 0.16168 0.16287 0.16415 Eigenvalues --- 0.17637 0.22070 0.23645 0.25431 0.25597 Eigenvalues --- 0.26571 0.27944 0.28094 0.28273 0.28975 Eigenvalues --- 0.29223 0.30710 0.31937 0.32050 0.32061 Eigenvalues --- 0.32103 0.32143 0.32199 0.32207 0.32224 Eigenvalues --- 0.32240 0.32260 0.32267 0.32269 0.32421 Eigenvalues --- 0.32609 0.32867 0.33079 0.38151 0.44589 Eigenvalues --- 0.59084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.17442351D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.12439 -1.06944 -0.27648 0.11508 0.15002 RFO-DIIS coefs: 0.02578 -0.04752 -0.01429 -0.00754 Iteration 1 RMS(Cart)= 0.00088802 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97782 0.00003 0.00026 -0.00010 0.00016 2.97797 R2 2.95270 0.00001 0.00018 -0.00015 0.00003 2.95272 R3 2.90997 0.00000 0.00009 -0.00007 0.00002 2.91000 R4 2.91349 -0.00001 0.00006 -0.00007 -0.00001 2.91349 R5 2.93432 0.00002 0.00034 -0.00015 0.00019 2.93452 R6 2.93985 0.00001 0.00012 -0.00007 0.00005 2.93990 R7 2.87884 -0.00001 -0.00010 0.00005 -0.00005 2.87879 R8 2.95211 0.00002 0.00011 -0.00002 0.00008 2.95219 R9 2.07761 0.00001 0.00004 0.00001 0.00005 2.07766 R10 2.69758 0.00002 0.00013 -0.00006 0.00008 2.69766 R11 2.92382 -0.00004 -0.00025 -0.00003 -0.00028 2.92354 R12 2.07021 0.00001 0.00005 -0.00002 0.00003 2.07024 R13 2.07086 0.00001 0.00007 -0.00003 0.00004 2.07090 R14 2.92213 -0.00001 0.00013 -0.00011 0.00002 2.92214 R15 2.07050 0.00004 0.00015 -0.00004 0.00011 2.07061 R16 2.94684 0.00002 0.00004 0.00003 0.00007 2.94691 R17 2.06933 0.00001 0.00005 -0.00002 0.00003 2.06937 R18 2.06996 0.00002 0.00009 -0.00003 0.00006 2.07002 R19 2.06977 0.00001 0.00002 -0.00001 0.00001 2.06978 R20 2.06296 0.00001 0.00007 -0.00005 0.00002 2.06297 R21 1.83125 -0.00001 0.00010 -0.00011 -0.00002 1.83123 R22 2.07361 0.00002 0.00011 -0.00004 0.00006 2.07368 R23 2.07203 0.00002 0.00010 -0.00004 0.00006 2.07209 R24 2.07071 0.00003 0.00014 -0.00005 0.00009 2.07080 R25 2.07257 0.00002 0.00012 -0.00007 0.00005 2.07262 R26 2.07355 0.00002 0.00010 -0.00004 0.00006 2.07360 R27 2.06392 0.00000 -0.00003 0.00002 -0.00001 2.06391 R28 2.07327 0.00002 0.00007 -0.00003 0.00005 2.07332 R29 2.07260 0.00002 0.00014 -0.00008 0.00005 2.07265 R30 2.06488 0.00001 -0.00001 0.00001 0.00000 2.06489 A1 1.62621 0.00001 -0.00001 0.00007 0.00006 1.62627 A2 1.99096 -0.00001 -0.00017 0.00008 -0.00009 1.99087 A3 2.00958 -0.00001 -0.00024 0.00005 -0.00019 2.00939 A4 1.98994 -0.00000 0.00004 -0.00004 -0.00000 1.98994 A5 1.98896 -0.00000 0.00026 -0.00016 0.00010 1.98906 A6 1.85771 0.00001 0.00010 0.00000 0.00010 1.85782 A7 1.76606 -0.00001 0.00002 -0.00008 -0.00006 1.76600 A8 1.77997 -0.00001 -0.00004 -0.00006 -0.00010 1.77987 A9 2.06231 0.00002 0.00015 0.00003 0.00018 2.06249 A10 1.85671 -0.00000 -0.00018 0.00014 -0.00004 1.85667 A11 1.97943 0.00000 -0.00005 -0.00003 -0.00008 1.97935 A12 1.99136 0.00000 0.00007 -0.00000 0.00007 1.99143 A13 1.80779 -0.00001 0.00001 0.00004 0.00005 1.80784 A14 1.90837 0.00000 -0.00000 0.00006 0.00006 1.90843 A15 1.91863 0.00001 0.00010 -0.00018 -0.00008 1.91855 A16 1.93204 0.00001 0.00024 0.00001 0.00025 1.93229 A17 2.00059 -0.00000 -0.00013 -0.00001 -0.00015 2.00044 A18 1.89399 -0.00001 -0.00020 0.00008 -0.00013 1.89387 A19 1.80071 0.00002 0.00007 -0.00004 0.00003 1.80074 A20 1.95176 -0.00001 -0.00027 0.00015 -0.00012 1.95165 A21 1.92636 -0.00001 -0.00032 0.00020 -0.00011 1.92625 A22 1.95841 -0.00001 0.00011 -0.00016 -0.00005 1.95836 A23 1.95176 -0.00001 -0.00004 0.00008 0.00004 1.95180 A24 1.87574 0.00001 0.00042 -0.00021 0.00020 1.87595 A25 1.78929 -0.00000 -0.00006 -0.00000 -0.00007 1.78922 A26 1.79294 -0.00000 0.00010 -0.00004 0.00007 1.79300 A27 2.01264 -0.00000 -0.00025 0.00013 -0.00012 2.01252 A28 1.86627 0.00000 -0.00002 0.00001 -0.00001 1.86626 A29 1.98928 0.00000 0.00009 -0.00001 0.00008 1.98936 A30 1.99092 0.00000 0.00013 -0.00009 0.00004 1.99097 A31 1.79420 0.00001 0.00011 0.00001 0.00012 1.79432 A32 1.94682 -0.00000 0.00011 -0.00005 0.00006 1.94688 A33 1.94511 -0.00001 -0.00027 0.00006 -0.00022 1.94489 A34 1.95160 0.00000 0.00005 0.00004 0.00009 1.95169 A35 1.96239 -0.00000 -0.00018 0.00009 -0.00009 1.96230 A36 1.86561 0.00000 0.00016 -0.00013 0.00003 1.86564 A37 1.81583 -0.00000 -0.00002 -0.00002 -0.00005 1.81578 A38 1.92799 -0.00001 -0.00019 0.00001 -0.00018 1.92781 A39 1.93103 -0.00000 -0.00012 0.00011 -0.00001 1.93102 A40 1.95131 0.00000 -0.00013 0.00006 -0.00007 1.95124 A41 1.96625 -0.00000 -0.00019 0.00013 -0.00006 1.96619 A42 1.87230 0.00001 0.00061 -0.00027 0.00034 1.87264 A43 1.87595 -0.00001 -0.00002 -0.00015 -0.00017 1.87578 A44 1.94910 0.00000 0.00000 0.00003 0.00003 1.94913 A45 1.94645 0.00001 0.00003 0.00007 0.00010 1.94655 A46 1.92437 -0.00000 -0.00006 0.00004 -0.00002 1.92435 A47 1.88303 -0.00001 0.00004 -0.00006 -0.00002 1.88301 A48 1.87656 -0.00000 -0.00001 -0.00002 -0.00002 1.87654 A49 1.88148 -0.00001 -0.00001 -0.00006 -0.00007 1.88141 A50 1.93035 -0.00002 -0.00012 0.00001 -0.00011 1.93024 A51 1.92170 0.00000 -0.00006 0.00004 -0.00002 1.92168 A52 1.98683 -0.00002 -0.00030 0.00017 -0.00013 1.98670 A53 1.86996 0.00000 -0.00007 0.00004 -0.00003 1.86993 A54 1.87457 0.00002 0.00038 -0.00013 0.00025 1.87482 A55 1.87579 0.00001 0.00019 -0.00014 0.00005 1.87584 A56 1.91957 -0.00000 0.00003 0.00003 0.00005 1.91962 A57 1.93170 -0.00002 -0.00039 0.00011 -0.00028 1.93142 A58 1.99359 -0.00001 -0.00014 0.00009 -0.00005 1.99354 A59 1.86900 0.00001 0.00005 0.00000 0.00005 1.86905 A60 1.87058 0.00001 0.00026 -0.00010 0.00016 1.87074 A61 1.87420 0.00002 0.00022 -0.00014 0.00008 1.87428 D1 0.97326 -0.00000 -0.00027 0.00005 -0.00022 0.97304 D2 -0.94009 0.00001 -0.00008 -0.00006 -0.00013 -0.94022 D3 -3.13831 -0.00000 -0.00024 -0.00002 -0.00026 -3.13857 D4 3.03472 -0.00001 -0.00028 0.00007 -0.00022 3.03451 D5 1.12138 0.00000 -0.00009 -0.00004 -0.00013 1.12125 D6 -1.07684 -0.00000 -0.00025 -0.00001 -0.00025 -1.07710 D7 -1.09284 -0.00000 -0.00049 0.00019 -0.00031 -1.09315 D8 -3.00619 0.00001 -0.00030 0.00007 -0.00022 -3.00641 D9 1.07878 -0.00000 -0.00046 0.00011 -0.00035 1.07843 D10 -0.96482 0.00000 -0.00027 0.00003 -0.00023 -0.96505 D11 0.96990 -0.00000 -0.00027 0.00003 -0.00024 0.96966 D12 -3.13669 -0.00000 -0.00018 -0.00003 -0.00021 -3.13690 D13 -3.02714 0.00001 -0.00008 -0.00008 -0.00016 -3.02730 D14 -1.09241 0.00000 -0.00009 -0.00009 -0.00017 -1.09259 D15 1.08418 0.00000 0.00000 -0.00015 -0.00014 1.08404 D16 1.11835 -0.00001 -0.00046 0.00008 -0.00038 1.11797 D17 3.05308 -0.00001 -0.00047 0.00008 -0.00039 3.05269 D18 -1.05352 -0.00001 -0.00038 0.00002 -0.00036 -1.05388 D19 1.24614 -0.00000 -0.00240 -0.00014 -0.00254 1.24360 D20 -2.97370 -0.00001 -0.00259 -0.00006 -0.00265 -2.97635 D21 -0.86618 -0.00001 -0.00259 -0.00010 -0.00269 -0.86887 D22 3.08562 -0.00000 -0.00248 -0.00003 -0.00251 3.08310 D23 -1.13422 -0.00000 -0.00267 0.00005 -0.00262 -1.13684 D24 0.97330 -0.00000 -0.00267 0.00001 -0.00266 0.97064 D25 -0.98954 0.00000 -0.00203 -0.00027 -0.00230 -0.99184 D26 1.07381 -0.00000 -0.00223 -0.00019 -0.00242 1.07140 D27 -3.10185 -0.00000 -0.00222 -0.00023 -0.00245 -3.10431 D28 3.05332 0.00000 -0.00142 -0.00009 -0.00152 3.05180 D29 -1.16819 0.00000 -0.00159 -0.00000 -0.00159 -1.16978 D30 0.94945 -0.00000 -0.00169 -0.00004 -0.00173 0.94772 D31 1.20343 0.00000 -0.00143 -0.00011 -0.00154 1.20188 D32 -3.01808 -0.00000 -0.00160 -0.00002 -0.00162 -3.01970 D33 -0.90044 -0.00000 -0.00170 -0.00006 -0.00176 -0.90220 D34 -1.00520 -0.00000 -0.00174 0.00006 -0.00169 -1.00689 D35 1.05648 -0.00000 -0.00191 0.00015 -0.00176 1.05471 D36 -3.10907 -0.00001 -0.00201 0.00011 -0.00190 -3.11097 D37 -0.64054 0.00001 0.00061 -0.00011 0.00050 -0.64004 D38 1.41969 0.00002 0.00089 -0.00005 0.00085 1.42054 D39 -2.78599 0.00001 0.00071 -0.00002 0.00068 -2.78531 D40 1.21277 -0.00001 0.00052 -0.00016 0.00036 1.21313 D41 -3.01018 0.00000 0.00081 -0.00010 0.00071 -3.00947 D42 -0.93268 -0.00000 0.00062 -0.00007 0.00055 -0.93213 D43 -2.86729 -0.00001 0.00044 -0.00007 0.00037 -2.86692 D44 -0.80706 0.00000 0.00073 -0.00001 0.00072 -0.80634 D45 1.27045 0.00000 0.00054 0.00001 0.00055 1.27100 D46 0.58798 -0.00001 0.00039 0.00003 0.00042 0.58840 D47 -1.50866 -0.00001 0.00065 -0.00004 0.00061 -1.50805 D48 2.70390 -0.00001 0.00008 0.00023 0.00031 2.70421 D49 -1.25532 0.00001 0.00044 0.00009 0.00053 -1.25478 D50 2.93122 0.00001 0.00070 0.00002 0.00073 2.93195 D51 0.86059 0.00000 0.00014 0.00029 0.00043 0.86102 D52 2.83197 0.00001 0.00060 0.00001 0.00061 2.83258 D53 0.73532 0.00001 0.00086 -0.00005 0.00081 0.73613 D54 -1.33531 0.00000 0.00029 0.00022 0.00051 -1.33480 D55 -1.01884 0.00000 0.00040 0.00032 0.00072 -1.01812 D56 1.08956 0.00001 0.00048 0.00030 0.00078 1.09034 D57 -3.10400 0.00000 0.00045 0.00029 0.00074 -3.10326 D58 1.04309 0.00000 0.00050 0.00021 0.00071 1.04380 D59 -3.13169 0.00000 0.00057 0.00020 0.00077 -3.13092 D60 -1.04207 0.00000 0.00054 0.00019 0.00073 -1.04134 D61 -3.11030 0.00000 0.00027 0.00038 0.00065 -3.10965 D62 -1.00189 0.00000 0.00035 0.00037 0.00071 -1.00118 D63 1.08773 0.00000 0.00031 0.00036 0.00067 1.08840 D64 0.02805 0.00000 -0.00072 0.00016 -0.00056 0.02749 D65 2.13626 -0.00000 -0.00069 0.00003 -0.00066 2.13560 D66 -2.05973 0.00000 -0.00055 -0.00001 -0.00056 -2.06029 D67 -2.01566 -0.00000 -0.00084 0.00006 -0.00078 -2.01644 D68 0.09255 -0.00000 -0.00081 -0.00008 -0.00088 0.09167 D69 2.17975 -0.00000 -0.00067 -0.00011 -0.00078 2.17896 D70 2.11836 0.00000 -0.00066 -0.00003 -0.00070 2.11766 D71 -2.05661 -0.00000 -0.00063 -0.00017 -0.00080 -2.05742 D72 0.03058 0.00000 -0.00050 -0.00020 -0.00070 0.02988 D73 -3.05677 -0.00001 -0.00086 -0.00012 -0.00099 -3.05775 D74 1.19900 0.00000 -0.00086 -0.00004 -0.00091 1.19810 D75 -0.97047 -0.00001 -0.00093 -0.00010 -0.00103 -0.97150 D76 0.60268 -0.00000 0.00062 -0.00015 0.00047 0.60316 D77 -1.27646 0.00000 0.00054 -0.00011 0.00043 -1.27604 D78 2.78993 -0.00000 0.00032 0.00001 0.00032 2.79025 D79 -1.50100 0.00000 0.00084 -0.00022 0.00062 -1.50038 D80 2.90304 0.00001 0.00076 -0.00019 0.00058 2.90362 D81 0.68624 0.00000 0.00054 -0.00007 0.00048 0.68672 D82 2.67287 -0.00000 0.00026 0.00011 0.00037 2.67323 D83 0.79372 -0.00000 0.00018 0.00014 0.00033 0.79404 D84 -1.42308 -0.00001 -0.00004 0.00026 0.00022 -1.42285 D85 -0.64149 -0.00000 0.00047 0.00004 0.00051 -0.64099 D86 1.45228 0.00000 0.00065 0.00006 0.00072 1.45300 D87 -2.74719 0.00000 0.00075 -0.00010 0.00066 -2.74654 D88 1.23508 -0.00000 0.00044 0.00002 0.00046 1.23554 D89 -2.95433 0.00000 0.00062 0.00005 0.00067 -2.95367 D90 -0.87062 -0.00000 0.00072 -0.00011 0.00061 -0.87001 D91 -2.83228 0.00000 0.00063 -0.00005 0.00058 -2.83170 D92 -0.73851 0.00001 0.00081 -0.00002 0.00079 -0.73772 D93 1.34520 0.00000 0.00091 -0.00018 0.00073 1.34593 D94 0.02681 0.00000 -0.00053 -0.00005 -0.00058 0.02623 D95 2.10763 -0.00001 -0.00084 -0.00002 -0.00085 2.10678 D96 -2.06542 0.00001 -0.00027 -0.00023 -0.00050 -2.06592 D97 -2.06366 0.00000 -0.00076 -0.00001 -0.00076 -2.06442 D98 0.01717 -0.00001 -0.00106 0.00002 -0.00104 0.01613 D99 2.12730 0.00001 -0.00050 -0.00020 -0.00069 2.12661 D100 2.12060 -0.00000 -0.00088 0.00007 -0.00081 2.11979 D101 -2.08176 -0.00001 -0.00118 0.00010 -0.00108 -2.08285 D102 0.02837 0.00000 -0.00062 -0.00012 -0.00074 0.02764 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004373 0.001800 NO RMS Displacement 0.000888 0.001200 YES Predicted change in Energy=-8.530755D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012113 -0.006866 -0.018629 2 6 0 -0.016390 0.020005 1.556760 3 6 0 1.501269 0.015731 1.885590 4 6 0 2.111746 -0.913880 0.788451 5 6 0 0.883173 -1.303140 -0.067418 6 6 0 0.051552 -2.304175 0.767735 7 6 0 -0.542481 -1.404571 1.894541 8 1 0 -1.637664 -1.418869 1.891470 9 1 0 -0.216737 -1.708802 2.891083 10 1 0 -0.733291 -2.775035 0.166510 11 1 0 0.676881 -3.111719 1.163652 12 1 0 1.135439 -1.660439 -1.072057 13 1 0 2.879879 -0.399749 0.200390 14 1 0 2.581506 -1.790180 1.249280 15 1 0 1.896729 1.037464 1.793596 16 8 0 1.707441 -0.431099 3.225628 17 1 0 2.653508 -0.347353 3.417975 18 6 0 -0.781215 1.144540 2.243185 19 1 0 -0.398671 2.131153 1.952645 20 1 0 -1.849632 1.112210 1.998735 21 1 0 -0.683922 1.060420 3.331430 22 6 0 -1.375214 -0.159194 -0.669342 23 1 0 -1.959727 0.761361 -0.551633 24 1 0 -1.268850 -0.339191 -1.746543 25 1 0 -1.968511 -0.978193 -0.256931 26 6 0 0.673522 1.217408 -0.682471 27 1 0 0.730089 1.070344 -1.768251 28 1 0 0.076042 2.120923 -0.510301 29 1 0 1.687359 1.424551 -0.331472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575876 0.000000 3 C 2.417467 1.552880 0.000000 4 C 2.425389 2.447735 1.562234 0.000000 5 C 1.562515 2.279886 2.436330 1.547070 0.000000 6 C 2.428487 2.455399 2.955206 2.485508 1.546332 7 C 2.433387 1.555725 2.488825 2.917042 2.427356 8 H 2.892057 2.193380 3.451234 3.940780 3.194567 9 H 3.378665 2.193018 2.633738 3.236479 3.182309 10 H 2.872745 3.202966 3.966973 3.456146 2.198670 11 H 3.388188 3.231541 3.313873 2.651436 2.197509 12 H 2.259618 3.325850 3.419218 2.229801 1.095719 13 H 2.902828 3.225572 2.216549 1.095525 2.207867 14 H 3.374845 3.181254 2.198435 1.095874 2.203460 15 H 2.815415 2.179757 1.099449 2.205514 3.157388 16 O 3.685012 2.441354 1.427538 2.517215 3.504857 17 H 4.347775 3.275276 1.951330 2.743876 4.024373 18 C 2.659118 1.523389 2.571345 3.837000 3.755025 19 H 2.936970 2.181699 2.844165 4.114580 4.185468 20 H 2.964487 2.179227 3.527549 4.611111 4.191793 21 H 3.584196 2.162757 2.820795 4.263844 4.426553 22 C 1.539905 2.614200 3.851289 3.854037 2.602160 23 H 2.182297 2.961669 4.298198 4.602081 3.546648 24 H 2.176464 3.550985 4.581695 4.264375 2.894800 25 H 2.218814 2.845461 4.197339 4.212536 2.876388 26 C 1.541751 2.631332 2.953664 2.962176 2.602961 27 H 2.176476 3.565970 3.880397 3.518927 2.923987 28 H 2.184792 2.948753 3.493336 3.878257 3.545676 29 H 2.225595 2.905328 2.633395 2.627278 2.856001 6 7 8 9 10 6 C 0.000000 7 C 1.559440 0.000000 8 H 2.213594 1.095281 0.000000 9 H 2.221498 1.091679 1.761341 0.000000 10 H 1.095062 2.213746 2.373303 2.971023 0.000000 11 H 1.095406 2.221576 2.958477 2.398072 1.759612 12 H 2.230256 3.417833 4.065827 4.187743 2.503702 13 H 3.456610 3.948717 4.930168 4.306098 4.324134 14 H 2.626165 3.213153 4.283886 3.245351 3.623563 15 H 3.952672 3.453037 4.305239 3.634995 4.909131 16 O 3.505940 2.789550 3.734354 2.333861 4.561733 17 H 4.197987 3.694984 4.678945 3.220165 5.285459 18 C 3.842406 2.583895 2.725486 2.979927 4.435983 19 H 4.612899 3.539124 3.760519 3.957147 5.231915 20 H 4.098969 2.837902 2.542203 3.379458 4.440039 21 H 4.293478 2.856718 3.021586 2.842667 4.972914 22 C 2.949880 2.969495 2.865906 4.052157 2.820166 23 H 3.896599 3.561406 3.290270 4.581704 3.811296 24 H 3.453436 3.862660 3.812725 4.948773 3.143236 25 H 2.624657 2.616141 2.217946 3.675935 2.221197 26 C 3.858949 3.872263 4.349334 4.703781 4.317348 27 H 4.275397 4.600074 5.019561 5.507225 4.546617 28 H 4.606025 4.312185 4.608190 5.130490 5.008343 29 H 4.217525 4.234530 4.907371 4.881428 4.872787 11 12 13 14 15 11 H 0.000000 12 H 2.704604 0.000000 13 H 3.624343 2.500306 0.000000 14 H 2.319783 2.737982 1.767058 0.000000 15 H 4.370421 4.008766 2.360184 2.959859 0.000000 16 O 3.535466 4.506501 3.244636 2.552849 2.059909 17 H 4.078081 4.918243 3.225964 2.605796 2.264738 18 C 4.626789 4.746819 4.467824 4.572561 2.717532 19 H 5.409901 5.087089 4.497194 4.975241 2.547609 20 H 4.992215 5.101763 5.280941 5.349816 3.752718 21 H 4.894670 5.486697 4.963485 4.808772 3.004200 22 C 4.035885 2.952845 4.349726 4.690080 4.266575 23 H 4.989454 3.964342 5.033438 5.511483 4.522011 24 H 4.465649 2.825108 4.583249 5.089751 4.944559 25 H 3.683489 3.280914 4.904144 4.861137 4.817428 26 C 4.706328 2.940603 2.874483 4.051869 2.767585 27 H 5.107694 2.847134 3.264708 4.551465 3.748184 28 H 5.526633 3.966937 3.836714 4.966911 3.129973 29 H 4.882029 3.220286 2.243447 3.692258 2.170159 16 17 18 19 20 16 O 0.000000 17 H 0.969047 0.000000 18 C 3.105035 3.924690 0.000000 19 H 3.552651 4.195948 1.097342 0.000000 20 H 4.066920 4.941946 1.096502 1.773600 0.000000 21 H 2.820362 3.623224 1.095819 1.768865 1.771338 22 C 4.974684 5.742139 3.245824 3.615818 2.993355 23 H 5.397942 6.186192 3.057241 3.253403 2.576741 24 H 5.795623 6.485153 4.284528 4.532528 4.058446 25 H 5.093148 5.938515 3.488015 4.124882 3.077653 26 C 4.365754 4.814819 3.268185 2.988037 3.683238 27 H 5.305504 5.710197 4.287326 4.030444 4.565840 28 H 4.809516 5.307266 3.044651 2.508298 3.319786 29 H 4.012082 4.258104 3.577866 3.173011 4.247084 21 22 23 24 25 21 H 0.000000 22 C 4.239283 0.000000 23 H 4.098206 1.096783 0.000000 24 H 5.299705 1.097304 1.765315 0.000000 25 H 4.322320 1.092173 1.764362 1.765444 0.000000 26 C 4.240130 2.468304 2.675649 2.707039 3.461515 27 H 5.292095 2.674260 2.968288 2.446021 3.709856 28 H 4.057229 2.707466 2.448361 3.064179 3.721413 29 H 4.378632 3.464355 3.713424 3.721879 4.375399 26 27 28 29 26 C 0.000000 27 H 1.097153 0.000000 28 H 1.096798 1.764634 0.000000 29 H 1.092691 1.762430 1.764442 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094056 0.005663 0.285200 2 6 0 -0.192869 0.668096 -0.338011 3 6 0 -1.273621 0.262089 0.700532 4 6 0 -0.846946 -1.178050 1.130094 5 6 0 0.450036 -1.417494 0.321433 6 6 0 0.028918 -1.638539 -1.149941 7 6 0 -0.436229 -0.217728 -1.593548 8 1 0 0.146435 0.154160 -2.443162 9 1 0 -1.487962 -0.191526 -1.884979 10 1 0 0.864739 -2.001356 -1.757335 11 1 0 -0.769864 -2.383820 -1.230052 12 1 0 1.088168 -2.210213 0.727616 13 1 0 -0.680070 -1.248069 2.210568 14 1 0 -1.628547 -1.900867 0.870142 15 1 0 -1.233363 0.951099 1.556355 16 8 0 -2.570983 0.346931 0.111026 17 1 0 -3.219471 0.161931 0.806936 18 6 0 -0.163530 2.163367 -0.627871 19 1 0 0.042286 2.747837 0.277775 20 1 0 0.602026 2.414101 -1.371761 21 1 0 -1.132254 2.492897 -1.020049 22 6 0 2.345742 0.104616 -0.606313 23 1 0 2.716078 1.136491 -0.638213 24 1 0 3.151917 -0.515704 -0.194778 25 1 0 2.179544 -0.215131 -1.637324 26 6 0 1.501709 0.544017 1.671198 27 1 0 2.347106 -0.034338 2.064333 28 1 0 1.830863 1.587797 1.599462 29 1 0 0.706634 0.503044 2.419630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4736391 1.1073733 1.0391283 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.8293369193 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 201 RedAO= T EigKep= 1.41D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556355/Gau-13590.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000124 -0.000073 0.000133 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -467.114888376 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0097 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 0.000000491 -0.000010685 -0.000006496 2 6 -0.000001386 -0.000001414 -0.000007240 3 6 -0.000009782 -0.000000571 -0.000009545 4 6 0.000001073 0.000006823 0.000009077 5 6 -0.000005704 0.000006627 0.000002898 6 6 0.000001629 0.000002709 -0.000001989 7 6 0.000006767 -0.000001539 -0.000003488 8 1 0.000000993 0.000001616 0.000001403 9 1 -0.000004341 -0.000001069 0.000000733 10 1 -0.000000863 -0.000002622 0.000002712 11 1 -0.000003297 -0.000000656 0.000001078 12 1 -0.000000384 -0.000001607 0.000003606 13 1 0.000002269 -0.000002501 0.000000677 14 1 0.000003270 0.000002877 -0.000000796 15 1 -0.000000961 -0.000002406 0.000000035 16 8 0.000012720 0.000000918 0.000011392 17 1 -0.000002764 -0.000001400 0.000005165 18 6 0.000003694 -0.000001042 -0.000001007 19 1 -0.000002939 0.000000103 -0.000002232 20 1 0.000000488 0.000001636 0.000001705 21 1 0.000000732 0.000000091 -0.000002583 22 6 0.000006563 0.000007375 -0.000001032 23 1 -0.000000573 -0.000001615 -0.000000083 24 1 -0.000001802 -0.000002471 0.000001512 25 1 -0.000001374 -0.000000003 -0.000002271 26 6 -0.000008240 -0.000003254 -0.000000165 27 1 0.000001650 -0.000000432 0.000001492 28 1 0.000003303 0.000002339 -0.000003069 29 1 -0.000001231 0.000002171 -0.000001490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012720 RMS 0.000004020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017126 RMS 0.000002338 Search for a local minimum. Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.74D-07 DEPred=-8.53D-08 R= 2.05D+00 Trust test= 2.05D+00 RLast= 1.08D-02 DXMaxT set to 7.27D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00244 0.00249 0.00361 0.00399 Eigenvalues --- 0.00878 0.02234 0.02540 0.02842 0.03332 Eigenvalues --- 0.03569 0.03705 0.04351 0.04576 0.04802 Eigenvalues --- 0.05039 0.05054 0.05112 0.05196 0.05249 Eigenvalues --- 0.05318 0.05425 0.05539 0.05594 0.05622 Eigenvalues --- 0.05842 0.05973 0.06372 0.06742 0.06829 Eigenvalues --- 0.06862 0.07179 0.07670 0.08090 0.09017 Eigenvalues --- 0.09268 0.10584 0.11178 0.12922 0.13966 Eigenvalues --- 0.15459 0.15965 0.16000 0.16001 0.16015 Eigenvalues --- 0.16031 0.16105 0.16230 0.16292 0.16462 Eigenvalues --- 0.17645 0.22206 0.23398 0.25471 0.25633 Eigenvalues --- 0.26410 0.28035 0.28106 0.28336 0.28984 Eigenvalues --- 0.29232 0.30782 0.31926 0.32046 0.32060 Eigenvalues --- 0.32095 0.32148 0.32200 0.32207 0.32223 Eigenvalues --- 0.32238 0.32259 0.32266 0.32276 0.32416 Eigenvalues --- 0.32637 0.32934 0.33110 0.34782 0.44401 Eigenvalues --- 0.58908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.36670225D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.05572 0.03885 -0.12634 0.01054 0.03785 RFO-DIIS coefs: -0.01661 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009095 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97797 0.00000 0.00003 -0.00002 0.00001 2.97799 R2 2.95272 -0.00000 0.00001 -0.00002 -0.00001 2.95271 R3 2.91000 -0.00000 0.00001 -0.00001 -0.00001 2.90999 R4 2.91349 0.00000 0.00000 -0.00000 -0.00000 2.91349 R5 2.93452 0.00000 0.00003 -0.00002 0.00001 2.93452 R6 2.93990 -0.00000 0.00003 -0.00004 -0.00001 2.93989 R7 2.87879 -0.00000 -0.00001 0.00000 -0.00001 2.87878 R8 2.95219 -0.00001 0.00001 -0.00003 -0.00002 2.95217 R9 2.07766 -0.00000 0.00001 -0.00002 -0.00001 2.07765 R10 2.69766 0.00002 0.00003 0.00001 0.00004 2.69769 R11 2.92354 0.00001 -0.00003 0.00004 0.00002 2.92356 R12 2.07024 0.00000 0.00001 -0.00001 0.00000 2.07025 R13 2.07090 -0.00000 0.00000 -0.00000 -0.00000 2.07090 R14 2.92214 0.00000 -0.00000 0.00000 0.00000 2.92214 R15 2.07061 -0.00000 0.00002 -0.00002 -0.00000 2.07061 R16 2.94691 -0.00000 0.00001 -0.00002 -0.00001 2.94690 R17 2.06937 0.00000 0.00001 -0.00001 0.00000 2.06937 R18 2.07002 -0.00000 0.00001 -0.00001 -0.00000 2.07002 R19 2.06978 -0.00000 -0.00000 0.00000 -0.00000 2.06978 R20 2.06297 -0.00000 0.00000 -0.00000 0.00000 2.06297 R21 1.83123 -0.00000 -0.00001 0.00000 -0.00000 1.83123 R22 2.07368 -0.00000 0.00001 -0.00001 0.00000 2.07368 R23 2.07209 -0.00000 0.00001 -0.00001 -0.00000 2.07209 R24 2.07080 -0.00000 0.00001 -0.00002 -0.00000 2.07080 R25 2.07262 -0.00000 0.00001 -0.00001 0.00000 2.07262 R26 2.07360 -0.00000 0.00001 -0.00001 -0.00000 2.07360 R27 2.06391 -0.00000 -0.00000 0.00000 0.00000 2.06391 R28 2.07332 -0.00000 0.00001 -0.00001 -0.00000 2.07332 R29 2.07265 0.00000 0.00001 -0.00001 0.00000 2.07265 R30 2.06489 -0.00000 -0.00001 0.00001 -0.00000 2.06489 A1 1.62627 -0.00000 0.00000 -0.00002 -0.00001 1.62625 A2 1.99087 0.00000 -0.00005 0.00005 0.00000 1.99087 A3 2.00939 0.00000 -0.00001 0.00001 -0.00000 2.00938 A4 1.98994 0.00000 0.00002 0.00001 0.00004 1.98998 A5 1.98906 0.00000 0.00002 -0.00001 0.00002 1.98908 A6 1.85782 -0.00001 0.00001 -0.00004 -0.00003 1.85778 A7 1.76600 0.00000 0.00002 0.00001 0.00002 1.76602 A8 1.77987 -0.00000 -0.00003 0.00002 -0.00001 1.77987 A9 2.06249 -0.00000 0.00004 -0.00002 0.00002 2.06251 A10 1.85667 0.00000 -0.00002 0.00001 -0.00001 1.85667 A11 1.97935 -0.00000 -0.00002 -0.00002 -0.00003 1.97932 A12 1.99143 0.00000 0.00000 0.00000 0.00001 1.99144 A13 1.80784 -0.00000 0.00000 -0.00000 -0.00000 1.80784 A14 1.90843 -0.00000 -0.00001 0.00001 -0.00001 1.90842 A15 1.91855 0.00000 0.00002 0.00002 0.00004 1.91859 A16 1.93229 -0.00000 0.00004 -0.00005 -0.00001 1.93228 A17 2.00044 -0.00000 -0.00002 0.00002 0.00000 2.00044 A18 1.89387 -0.00000 -0.00002 0.00000 -0.00002 1.89384 A19 1.80074 -0.00000 0.00001 -0.00001 -0.00000 1.80073 A20 1.95165 0.00000 0.00001 -0.00000 0.00001 1.95166 A21 1.92625 -0.00000 -0.00004 0.00005 0.00001 1.92625 A22 1.95836 -0.00000 0.00001 -0.00002 -0.00000 1.95835 A23 1.95180 0.00000 -0.00001 0.00003 0.00002 1.95182 A24 1.87595 -0.00000 0.00002 -0.00005 -0.00003 1.87592 A25 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A26 1.79300 0.00000 0.00001 -0.00001 0.00000 1.79300 A27 2.01252 -0.00000 -0.00002 0.00003 0.00000 2.01252 A28 1.86626 0.00000 0.00000 0.00001 0.00002 1.86628 A29 1.98936 0.00000 0.00001 -0.00001 -0.00000 1.98936 A30 1.99097 -0.00000 0.00000 -0.00002 -0.00002 1.99095 A31 1.79432 -0.00000 0.00001 -0.00001 -0.00000 1.79432 A32 1.94688 0.00000 -0.00000 0.00002 0.00002 1.94690 A33 1.94489 0.00000 -0.00001 0.00002 0.00002 1.94491 A34 1.95169 0.00000 0.00000 -0.00001 -0.00001 1.95168 A35 1.96230 -0.00000 -0.00000 -0.00000 -0.00001 1.96229 A36 1.86564 -0.00000 -0.00000 -0.00002 -0.00002 1.86563 A37 1.81578 0.00000 -0.00000 0.00000 -0.00000 1.81578 A38 1.92781 -0.00000 -0.00001 -0.00002 -0.00003 1.92778 A39 1.93102 0.00000 -0.00001 0.00004 0.00003 1.93105 A40 1.95124 0.00000 -0.00001 0.00001 0.00000 1.95125 A41 1.96619 -0.00000 -0.00001 0.00002 0.00001 1.96620 A42 1.87264 -0.00000 0.00005 -0.00006 -0.00001 1.87263 A43 1.87578 0.00001 -0.00000 0.00005 0.00005 1.87583 A44 1.94913 0.00000 0.00001 -0.00001 0.00001 1.94913 A45 1.94655 0.00000 0.00002 0.00000 0.00002 1.94658 A46 1.92435 -0.00000 -0.00001 -0.00001 -0.00002 1.92433 A47 1.88301 -0.00000 -0.00001 -0.00001 -0.00001 1.88299 A48 1.87654 0.00000 -0.00001 0.00001 0.00001 1.87655 A49 1.88141 -0.00000 -0.00001 0.00001 -0.00001 1.88140 A50 1.93024 0.00000 -0.00003 0.00003 -0.00000 1.93024 A51 1.92168 0.00000 0.00001 0.00000 0.00001 1.92169 A52 1.98670 0.00000 -0.00002 0.00003 0.00001 1.98671 A53 1.86993 -0.00000 -0.00000 0.00000 0.00000 1.86993 A54 1.87482 -0.00000 0.00003 -0.00004 -0.00001 1.87481 A55 1.87584 -0.00000 0.00001 -0.00003 -0.00002 1.87582 A56 1.91962 -0.00000 -0.00000 -0.00000 -0.00000 1.91962 A57 1.93142 0.00001 -0.00003 0.00006 0.00003 1.93145 A58 1.99354 0.00000 -0.00001 0.00001 0.00001 1.99355 A59 1.86905 -0.00000 0.00000 -0.00001 -0.00001 1.86905 A60 1.87074 -0.00000 0.00001 -0.00002 -0.00001 1.87073 A61 1.87428 -0.00000 0.00002 -0.00004 -0.00002 1.87426 D1 0.97304 0.00000 -0.00005 0.00003 -0.00002 0.97302 D2 -0.94022 -0.00000 -0.00003 0.00001 -0.00002 -0.94024 D3 -3.13857 -0.00000 -0.00004 0.00000 -0.00004 -3.13860 D4 3.03451 0.00000 -0.00003 0.00005 0.00002 3.03452 D5 1.12125 0.00000 -0.00001 0.00003 0.00002 1.12126 D6 -1.07710 0.00000 -0.00002 0.00002 0.00000 -1.07710 D7 -1.09315 -0.00000 -0.00007 0.00004 -0.00003 -1.09318 D8 -3.00641 -0.00000 -0.00005 0.00002 -0.00003 -3.00644 D9 1.07843 -0.00000 -0.00006 0.00001 -0.00004 1.07839 D10 -0.96505 0.00000 -0.00001 0.00001 -0.00001 -0.96506 D11 0.96966 0.00000 -0.00001 0.00002 0.00001 0.96967 D12 -3.13690 0.00000 -0.00001 0.00000 -0.00001 -3.13691 D13 -3.02730 -0.00000 0.00003 -0.00004 -0.00001 -3.02731 D14 -1.09259 0.00000 0.00004 -0.00003 0.00001 -1.09258 D15 1.08404 -0.00000 0.00003 -0.00005 -0.00001 1.08402 D16 1.11797 0.00000 -0.00001 0.00000 -0.00001 1.11796 D17 3.05269 0.00000 -0.00001 0.00002 0.00001 3.05269 D18 -1.05388 0.00000 -0.00001 -0.00000 -0.00001 -1.05389 D19 1.24360 -0.00000 -0.00013 0.00002 -0.00011 1.24349 D20 -2.97635 0.00000 -0.00015 0.00005 -0.00010 -2.97645 D21 -0.86887 0.00000 -0.00014 0.00003 -0.00011 -0.86897 D22 3.08310 -0.00000 -0.00015 0.00004 -0.00011 3.08300 D23 -1.13684 -0.00000 -0.00016 0.00006 -0.00009 -1.13694 D24 0.97064 -0.00000 -0.00015 0.00005 -0.00010 0.97053 D25 -0.99184 -0.00000 -0.00010 0.00001 -0.00008 -0.99192 D26 1.07140 0.00000 -0.00011 0.00004 -0.00007 1.07133 D27 -3.10431 0.00000 -0.00010 0.00002 -0.00008 -3.10439 D28 3.05180 -0.00000 -0.00008 -0.00015 -0.00022 3.05158 D29 -1.16978 -0.00000 -0.00009 -0.00012 -0.00021 -1.17000 D30 0.94772 -0.00000 -0.00009 -0.00013 -0.00021 0.94750 D31 1.20188 0.00000 -0.00009 -0.00013 -0.00021 1.20167 D32 -3.01970 0.00000 -0.00010 -0.00010 -0.00020 -3.01991 D33 -0.90220 0.00000 -0.00010 -0.00010 -0.00020 -0.90240 D34 -1.00689 -0.00000 -0.00014 -0.00011 -0.00025 -1.00714 D35 1.05471 -0.00000 -0.00015 -0.00009 -0.00024 1.05447 D36 -3.11097 -0.00000 -0.00015 -0.00009 -0.00024 -3.11121 D37 -0.64004 0.00000 0.00009 -0.00004 0.00004 -0.63999 D38 1.42054 -0.00000 0.00012 -0.00009 0.00003 1.42057 D39 -2.78531 -0.00000 0.00010 -0.00007 0.00002 -2.78528 D40 1.21313 0.00000 0.00006 -0.00001 0.00005 1.21318 D41 -3.00947 0.00000 0.00010 -0.00006 0.00003 -3.00944 D42 -0.93213 0.00000 0.00007 -0.00004 0.00002 -0.93211 D43 -2.86692 0.00000 0.00004 -0.00001 0.00003 -2.86689 D44 -0.80634 -0.00000 0.00008 -0.00006 0.00001 -0.80633 D45 1.27100 -0.00000 0.00005 -0.00004 0.00001 1.27101 D46 0.58840 0.00000 0.00006 -0.00004 0.00002 0.58843 D47 -1.50805 0.00000 0.00008 -0.00004 0.00003 -1.50801 D48 2.70421 0.00000 0.00003 0.00001 0.00005 2.70426 D49 -1.25478 -0.00000 0.00006 -0.00006 -0.00000 -1.25478 D50 2.93195 -0.00000 0.00007 -0.00006 0.00001 2.93196 D51 0.86102 -0.00000 0.00003 -0.00001 0.00003 0.86105 D52 2.83258 0.00000 0.00009 -0.00005 0.00004 2.83262 D53 0.73613 0.00000 0.00011 -0.00005 0.00006 0.73619 D54 -1.33480 0.00000 0.00007 0.00001 0.00007 -1.33473 D55 -1.01812 0.00000 0.00017 0.00008 0.00026 -1.01787 D56 1.09034 0.00000 0.00019 0.00007 0.00026 1.09060 D57 -3.10326 0.00000 0.00018 0.00008 0.00026 -3.10300 D58 1.04380 0.00000 0.00021 0.00006 0.00027 1.04407 D59 -3.13092 0.00000 0.00022 0.00006 0.00028 -3.13064 D60 -1.04134 0.00000 0.00021 0.00006 0.00027 -1.04106 D61 -3.10965 0.00000 0.00018 0.00007 0.00025 -3.10940 D62 -1.00118 0.00000 0.00019 0.00006 0.00025 -1.00093 D63 1.08840 0.00000 0.00018 0.00006 0.00025 1.08865 D64 0.02749 -0.00000 -0.00009 0.00004 -0.00005 0.02744 D65 2.13560 -0.00000 -0.00007 0.00001 -0.00006 2.13554 D66 -2.06029 -0.00000 -0.00006 -0.00002 -0.00008 -2.06037 D67 -2.01644 0.00000 -0.00009 0.00005 -0.00004 -2.01648 D68 0.09167 0.00000 -0.00007 0.00003 -0.00004 0.09163 D69 2.17896 -0.00000 -0.00006 -0.00000 -0.00007 2.17890 D70 2.11766 0.00000 -0.00008 0.00007 -0.00001 2.11765 D71 -2.05742 0.00000 -0.00006 0.00005 -0.00001 -2.05743 D72 0.02988 0.00000 -0.00005 0.00002 -0.00003 0.02985 D73 -3.05775 0.00000 0.00006 -0.00003 0.00003 -3.05772 D74 1.19810 -0.00000 0.00006 -0.00005 0.00000 1.19810 D75 -0.97150 0.00000 0.00004 -0.00001 0.00003 -0.97147 D76 0.60316 0.00000 0.00007 -0.00002 0.00005 0.60320 D77 -1.27604 0.00000 0.00006 -0.00002 0.00004 -1.27600 D78 2.79025 0.00000 0.00004 0.00001 0.00005 2.79030 D79 -1.50038 0.00000 0.00005 -0.00000 0.00004 -1.50033 D80 2.90362 -0.00000 0.00004 -0.00000 0.00003 2.90365 D81 0.68672 -0.00000 0.00002 0.00002 0.00005 0.68677 D82 2.67323 0.00000 0.00001 0.00005 0.00006 2.67330 D83 0.79404 0.00000 0.00000 0.00005 0.00006 0.79410 D84 -1.42285 0.00000 -0.00001 0.00008 0.00007 -1.42279 D85 -0.64099 -0.00000 0.00005 -0.00005 -0.00001 -0.64099 D86 1.45300 -0.00000 0.00006 -0.00006 -0.00001 1.45299 D87 -2.74654 -0.00000 0.00005 -0.00005 -0.00000 -2.74654 D88 1.23554 -0.00000 0.00005 -0.00005 0.00000 1.23554 D89 -2.95367 -0.00000 0.00006 -0.00006 0.00000 -2.95366 D90 -0.87001 0.00000 0.00006 -0.00005 0.00001 -0.87001 D91 -2.83170 -0.00000 0.00007 -0.00007 0.00000 -2.83170 D92 -0.73772 -0.00000 0.00008 -0.00008 0.00000 -0.73772 D93 1.34593 0.00000 0.00007 -0.00007 0.00000 1.34594 D94 0.02623 0.00000 -0.00007 0.00006 -0.00001 0.02622 D95 2.10678 -0.00000 -0.00009 0.00004 -0.00005 2.10673 D96 -2.06592 -0.00000 -0.00004 -0.00001 -0.00006 -2.06598 D97 -2.06442 -0.00000 -0.00007 0.00004 -0.00003 -2.06446 D98 0.01613 -0.00000 -0.00010 0.00003 -0.00007 0.01606 D99 2.12661 -0.00000 -0.00005 -0.00003 -0.00008 2.12653 D100 2.11979 0.00000 -0.00007 0.00007 -0.00000 2.11979 D101 -2.08285 0.00000 -0.00010 0.00006 -0.00004 -2.08288 D102 0.02764 -0.00000 -0.00005 0.00001 -0.00004 0.02759 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000522 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-4.458801D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5759 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5625 -DE/DX = 0.0 ! ! R3 R(1,22) 1.5399 -DE/DX = 0.0 ! ! R4 R(1,26) 1.5418 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5529 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5557 -DE/DX = 0.0 ! ! R7 R(2,18) 1.5234 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5622 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0994 -DE/DX = 0.0 ! ! R10 R(3,16) 1.4275 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5471 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0955 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0959 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5463 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0957 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5594 -DE/DX = 0.0 ! ! R17 R(6,10) 1.0951 -DE/DX = 0.0 ! ! R18 R(6,11) 1.0954 -DE/DX = 0.0 ! ! R19 R(7,8) 1.0953 -DE/DX = 0.0 ! ! R20 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R21 R(16,17) 0.969 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0973 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0965 -DE/DX = 0.0 ! ! R24 R(18,21) 1.0958 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0968 -DE/DX = 0.0 ! ! R26 R(22,24) 1.0973 -DE/DX = 0.0 ! ! R27 R(22,25) 1.0922 -DE/DX = 0.0 ! ! R28 R(26,27) 1.0972 -DE/DX = 0.0 ! ! R29 R(26,28) 1.0968 -DE/DX = 0.0 ! ! R30 R(26,29) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,5) 93.1783 -DE/DX = 0.0 ! ! A2 A(2,1,22) 114.0684 -DE/DX = 0.0 ! ! A3 A(2,1,26) 115.1293 -DE/DX = 0.0 ! ! A4 A(5,1,22) 114.0151 -DE/DX = 0.0 ! ! A5 A(5,1,26) 113.9648 -DE/DX = 0.0 ! ! A6 A(22,1,26) 106.445 -DE/DX = 0.0 ! ! A7 A(1,2,3) 101.1843 -DE/DX = 0.0 ! ! A8 A(1,2,7) 101.9792 -DE/DX = 0.0 ! ! A9 A(1,2,18) 118.172 -DE/DX = 0.0 ! ! A10 A(3,2,7) 106.3795 -DE/DX = 0.0 ! ! A11 A(3,2,18) 113.4085 -DE/DX = 0.0 ! ! A12 A(7,2,18) 114.1006 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.5818 -DE/DX = 0.0 ! ! A14 A(2,3,15) 109.345 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.9248 -DE/DX = 0.0 ! ! A16 A(4,3,15) 110.712 -DE/DX = 0.0 ! ! A17 A(4,3,16) 114.6169 -DE/DX = 0.0 ! ! A18 A(15,3,16) 108.5105 -DE/DX = 0.0 ! ! A19 A(3,4,5) 103.1745 -DE/DX = 0.0 ! ! A20 A(3,4,13) 111.8212 -DE/DX = 0.0 ! ! A21 A(3,4,14) 110.3658 -DE/DX = 0.0 ! ! A22 A(5,4,13) 112.2055 -DE/DX = 0.0 ! ! A23 A(5,4,14) 111.8298 -DE/DX = 0.0 ! ! A24 A(13,4,14) 107.4838 -DE/DX = 0.0 ! ! A25 A(1,5,4) 102.5149 -DE/DX = 0.0 ! ! A26 A(1,5,6) 102.7314 -DE/DX = 0.0 ! ! A27 A(1,5,12) 115.3089 -DE/DX = 0.0 ! ! A28 A(4,5,6) 106.9287 -DE/DX = 0.0 ! ! A29 A(4,5,12) 113.982 -DE/DX = 0.0 ! ! A30 A(6,5,12) 114.0739 -DE/DX = 0.0 ! ! A31 A(5,6,7) 102.807 -DE/DX = 0.0 ! ! A32 A(5,6,10) 111.5479 -DE/DX = 0.0 ! ! A33 A(5,6,11) 111.4343 -DE/DX = 0.0 ! ! A34 A(7,6,10) 111.8235 -DE/DX = 0.0 ! ! A35 A(7,6,11) 112.4313 -DE/DX = 0.0 ! ! A36 A(10,6,11) 106.8936 -DE/DX = 0.0 ! ! A37 A(2,7,6) 104.0367 -DE/DX = 0.0 ! ! A38 A(2,7,8) 110.4554 -DE/DX = 0.0 ! ! A39 A(2,7,9) 110.6393 -DE/DX = 0.0 ! ! A40 A(6,7,8) 111.7981 -DE/DX = 0.0 ! ! A41 A(6,7,9) 112.6544 -DE/DX = 0.0 ! ! A42 A(8,7,9) 107.2945 -DE/DX = 0.0 ! ! A43 A(3,16,17) 107.4741 -DE/DX = 0.0 ! ! A44 A(2,18,19) 111.6768 -DE/DX = 0.0 ! ! A45 A(2,18,20) 111.5293 -DE/DX = 0.0 ! ! A46 A(2,18,21) 110.2572 -DE/DX = 0.0 ! ! A47 A(19,18,20) 107.8884 -DE/DX = 0.0 ! ! A48 A(19,18,21) 107.5179 -DE/DX = 0.0 ! ! A49 A(20,18,21) 107.7969 -DE/DX = 0.0 ! ! A50 A(1,22,23) 110.5946 -DE/DX = 0.0 ! ! A51 A(1,22,24) 110.104 -DE/DX = 0.0 ! ! A52 A(1,22,25) 113.8295 -DE/DX = 0.0 ! ! A53 A(23,22,24) 107.1392 -DE/DX = 0.0 ! ! A54 A(23,22,25) 107.4193 -DE/DX = 0.0 ! ! A55 A(24,22,25) 107.4778 -DE/DX = 0.0 ! ! A56 A(1,26,27) 109.9861 -DE/DX = 0.0 ! ! A57 A(1,26,28) 110.6622 -DE/DX = 0.0 ! ! A58 A(1,26,29) 114.2214 -DE/DX = 0.0 ! ! A59 A(27,26,28) 107.0888 -DE/DX = 0.0 ! ! A60 A(27,26,29) 107.1856 -DE/DX = 0.0 ! ! A61 A(28,26,29) 107.3884 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 55.7509 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -53.8708 -DE/DX = 0.0 ! ! D3 D(5,1,2,18) -179.8267 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 173.8644 -DE/DX = 0.0 ! ! D5 D(22,1,2,7) 64.2427 -DE/DX = 0.0 ! ! D6 D(22,1,2,18) -61.7132 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -62.6329 -DE/DX = 0.0 ! ! D8 D(26,1,2,7) -172.2546 -DE/DX = 0.0 ! ! D9 D(26,1,2,18) 61.7895 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -55.2935 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) 55.5573 -DE/DX = 0.0 ! ! D12 D(2,1,5,12) -179.7314 -DE/DX = 0.0 ! ! D13 D(22,1,5,4) -173.4515 -DE/DX = 0.0 ! ! D14 D(22,1,5,6) -62.6007 -DE/DX = 0.0 ! ! D15 D(22,1,5,12) 62.1106 -DE/DX = 0.0 ! ! D16 D(26,1,5,4) 64.0551 -DE/DX = 0.0 ! ! D17 D(26,1,5,6) 174.906 -DE/DX = 0.0 ! ! D18 D(26,1,5,12) -60.3827 -DE/DX = 0.0 ! ! D19 D(2,1,22,23) 71.253 -DE/DX = 0.0 ! ! D20 D(2,1,22,24) -170.5322 -DE/DX = 0.0 ! ! D21 D(2,1,22,25) -49.7824 -DE/DX = 0.0 ! ! D22 D(5,1,22,23) 176.6488 -DE/DX = 0.0 ! ! D23 D(5,1,22,24) -65.1364 -DE/DX = 0.0 ! ! D24 D(5,1,22,25) 55.6134 -DE/DX = 0.0 ! ! D25 D(26,1,22,23) -56.8283 -DE/DX = 0.0 ! ! D26 D(26,1,22,24) 61.3866 -DE/DX = 0.0 ! ! D27 D(26,1,22,25) -177.8636 -DE/DX = 0.0 ! ! D28 D(2,1,26,27) 174.8553 -DE/DX = 0.0 ! ! D29 D(2,1,26,28) -67.0237 -DE/DX = 0.0 ! ! D30 D(2,1,26,29) 54.3002 -DE/DX = 0.0 ! ! D31 D(5,1,26,27) 68.8628 -DE/DX = 0.0 ! ! D32 D(5,1,26,28) -173.0162 -DE/DX = 0.0 ! ! D33 D(5,1,26,29) -51.6923 -DE/DX = 0.0 ! ! D34 D(22,1,26,27) -57.6904 -DE/DX = 0.0 ! ! D35 D(22,1,26,28) 60.4307 -DE/DX = 0.0 ! ! D36 D(22,1,26,29) -178.2455 -DE/DX = 0.0 ! ! D37 D(1,2,3,4) -36.6716 -DE/DX = 0.0 ! ! D38 D(1,2,3,15) 81.3909 -DE/DX = 0.0 ! ! D39 D(1,2,3,16) -159.5862 -DE/DX = 0.0 ! ! D40 D(7,2,3,4) 69.5075 -DE/DX = 0.0 ! ! D41 D(7,2,3,15) -172.4301 -DE/DX = 0.0 ! ! D42 D(7,2,3,16) -53.4072 -DE/DX = 0.0 ! ! D43 D(18,2,3,4) -164.2623 -DE/DX = 0.0 ! ! D44 D(18,2,3,15) -46.1999 -DE/DX = 0.0 ! ! D45 D(18,2,3,16) 72.823 -DE/DX = 0.0 ! ! D46 D(1,2,7,6) 33.7131 -DE/DX = 0.0 ! ! D47 D(1,2,7,8) -86.4046 -DE/DX = 0.0 ! ! D48 D(1,2,7,9) 154.9398 -DE/DX = 0.0 ! ! D49 D(3,2,7,6) -71.8938 -DE/DX = 0.0 ! ! D50 D(3,2,7,8) 167.9885 -DE/DX = 0.0 ! ! D51 D(3,2,7,9) 49.3329 -DE/DX = 0.0 ! ! D52 D(18,2,7,6) 162.295 -DE/DX = 0.0 ! ! D53 D(18,2,7,8) 42.1772 -DE/DX = 0.0 ! ! D54 D(18,2,7,9) -76.4784 -DE/DX = 0.0 ! ! D55 D(1,2,18,19) -58.3342 -DE/DX = 0.0 ! ! D56 D(1,2,18,20) 62.472 -DE/DX = 0.0 ! ! D57 D(1,2,18,21) -177.8038 -DE/DX = 0.0 ! ! D58 D(3,2,18,19) 59.8052 -DE/DX = 0.0 ! ! D59 D(3,2,18,20) -179.3886 -DE/DX = 0.0 ! ! D60 D(3,2,18,21) -59.6643 -DE/DX = 0.0 ! ! D61 D(7,2,18,19) -178.1696 -DE/DX = 0.0 ! ! D62 D(7,2,18,20) -57.3634 -DE/DX = 0.0 ! ! D63 D(7,2,18,21) 62.3608 -DE/DX = 0.0 ! ! D64 D(2,3,4,5) 1.5752 -DE/DX = 0.0 ! ! D65 D(2,3,4,13) 122.3609 -DE/DX = 0.0 ! ! D66 D(2,3,4,14) -118.0459 -DE/DX = 0.0 ! ! D67 D(15,3,4,5) -115.5334 -DE/DX = 0.0 ! ! D68 D(15,3,4,13) 5.2523 -DE/DX = 0.0 ! ! D69 D(15,3,4,14) 124.8455 -DE/DX = 0.0 ! ! D70 D(16,3,4,5) 121.333 -DE/DX = 0.0 ! ! D71 D(16,3,4,13) -117.8813 -DE/DX = 0.0 ! ! D72 D(16,3,4,14) 1.7119 -DE/DX = 0.0 ! ! D73 D(2,3,16,17) -175.1964 -DE/DX = 0.0 ! ! D74 D(4,3,16,17) 68.6459 -DE/DX = 0.0 ! ! D75 D(15,3,16,17) -55.6631 -DE/DX = 0.0 ! ! D76 D(3,4,5,1) 34.5582 -DE/DX = 0.0 ! ! D77 D(3,4,5,6) -73.1115 -DE/DX = 0.0 ! ! D78 D(3,4,5,12) 159.8696 -DE/DX = 0.0 ! ! D79 D(13,4,5,1) -85.9653 -DE/DX = 0.0 ! ! D80 D(13,4,5,6) 166.365 -DE/DX = 0.0 ! ! D81 D(13,4,5,12) 39.3461 -DE/DX = 0.0 ! ! D82 D(14,4,5,1) 153.1651 -DE/DX = 0.0 ! ! D83 D(14,4,5,6) 45.4953 -DE/DX = 0.0 ! ! D84 D(14,4,5,12) -81.5235 -DE/DX = 0.0 ! ! D85 D(1,5,6,7) -36.7259 -DE/DX = 0.0 ! ! D86 D(1,5,6,10) 83.2506 -DE/DX = 0.0 ! ! D87 D(1,5,6,11) -157.365 -DE/DX = 0.0 ! ! D88 D(4,5,6,7) 70.7909 -DE/DX = 0.0 ! ! D89 D(4,5,6,10) -169.2326 -DE/DX = 0.0 ! ! D90 D(4,5,6,11) -49.8482 -DE/DX = 0.0 ! ! D91 D(12,5,6,7) -162.2446 -DE/DX = 0.0 ! ! D92 D(12,5,6,10) -42.2682 -DE/DX = 0.0 ! ! D93 D(12,5,6,11) 77.1163 -DE/DX = 0.0 ! ! D94 D(5,6,7,2) 1.503 -DE/DX = 0.0 ! ! D95 D(5,6,7,8) 120.7097 -DE/DX = 0.0 ! ! D96 D(5,6,7,9) -118.3686 -DE/DX = 0.0 ! ! D97 D(10,6,7,2) -118.2827 -DE/DX = 0.0 ! ! D98 D(10,6,7,8) 0.9241 -DE/DX = 0.0 ! ! D99 D(10,6,7,9) 121.8458 -DE/DX = 0.0 ! ! D100 D(11,6,7,2) 121.4549 -DE/DX = 0.0 ! ! D101 D(11,6,7,8) -119.3383 -DE/DX = 0.0 ! ! D102 D(11,6,7,9) 1.5834 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012113 -0.006866 -0.018629 2 6 0 -0.016390 0.020005 1.556760 3 6 0 1.501269 0.015731 1.885590 4 6 0 2.111746 -0.913880 0.788451 5 6 0 0.883173 -1.303140 -0.067418 6 6 0 0.051552 -2.304175 0.767735 7 6 0 -0.542481 -1.404571 1.894541 8 1 0 -1.637664 -1.418869 1.891470 9 1 0 -0.216737 -1.708802 2.891083 10 1 0 -0.733291 -2.775035 0.166510 11 1 0 0.676881 -3.111719 1.163652 12 1 0 1.135439 -1.660439 -1.072057 13 1 0 2.879879 -0.399749 0.200390 14 1 0 2.581506 -1.790180 1.249280 15 1 0 1.896729 1.037464 1.793596 16 8 0 1.707441 -0.431099 3.225628 17 1 0 2.653508 -0.347353 3.417975 18 6 0 -0.781215 1.144540 2.243185 19 1 0 -0.398671 2.131153 1.952645 20 1 0 -1.849632 1.112210 1.998735 21 1 0 -0.683922 1.060420 3.331430 22 6 0 -1.375214 -0.159194 -0.669342 23 1 0 -1.959727 0.761361 -0.551633 24 1 0 -1.268850 -0.339191 -1.746543 25 1 0 -1.968511 -0.978193 -0.256931 26 6 0 0.673522 1.217408 -0.682471 27 1 0 0.730089 1.070344 -1.768251 28 1 0 0.076042 2.120923 -0.510301 29 1 0 1.687359 1.424551 -0.331472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575876 0.000000 3 C 2.417467 1.552880 0.000000 4 C 2.425389 2.447735 1.562234 0.000000 5 C 1.562515 2.279886 2.436330 1.547070 0.000000 6 C 2.428487 2.455399 2.955206 2.485508 1.546332 7 C 2.433387 1.555725 2.488825 2.917042 2.427356 8 H 2.892057 2.193380 3.451234 3.940780 3.194567 9 H 3.378665 2.193018 2.633738 3.236479 3.182309 10 H 2.872745 3.202966 3.966973 3.456146 2.198670 11 H 3.388188 3.231541 3.313873 2.651436 2.197509 12 H 2.259618 3.325850 3.419218 2.229801 1.095719 13 H 2.902828 3.225572 2.216549 1.095525 2.207867 14 H 3.374845 3.181254 2.198435 1.095874 2.203460 15 H 2.815415 2.179757 1.099449 2.205514 3.157388 16 O 3.685012 2.441354 1.427538 2.517215 3.504857 17 H 4.347775 3.275276 1.951330 2.743876 4.024373 18 C 2.659118 1.523389 2.571345 3.837000 3.755025 19 H 2.936970 2.181699 2.844165 4.114580 4.185468 20 H 2.964487 2.179227 3.527549 4.611111 4.191793 21 H 3.584196 2.162757 2.820795 4.263844 4.426553 22 C 1.539905 2.614200 3.851289 3.854037 2.602160 23 H 2.182297 2.961669 4.298198 4.602081 3.546648 24 H 2.176464 3.550985 4.581695 4.264375 2.894800 25 H 2.218814 2.845461 4.197339 4.212536 2.876388 26 C 1.541751 2.631332 2.953664 2.962176 2.602961 27 H 2.176476 3.565970 3.880397 3.518927 2.923987 28 H 2.184792 2.948753 3.493336 3.878257 3.545676 29 H 2.225595 2.905328 2.633395 2.627278 2.856001 6 7 8 9 10 6 C 0.000000 7 C 1.559440 0.000000 8 H 2.213594 1.095281 0.000000 9 H 2.221498 1.091679 1.761341 0.000000 10 H 1.095062 2.213746 2.373303 2.971023 0.000000 11 H 1.095406 2.221576 2.958477 2.398072 1.759612 12 H 2.230256 3.417833 4.065827 4.187743 2.503702 13 H 3.456610 3.948717 4.930168 4.306098 4.324134 14 H 2.626165 3.213153 4.283886 3.245351 3.623563 15 H 3.952672 3.453037 4.305239 3.634995 4.909131 16 O 3.505940 2.789550 3.734354 2.333861 4.561733 17 H 4.197987 3.694984 4.678945 3.220165 5.285459 18 C 3.842406 2.583895 2.725486 2.979927 4.435983 19 H 4.612899 3.539124 3.760519 3.957147 5.231915 20 H 4.098969 2.837902 2.542203 3.379458 4.440039 21 H 4.293478 2.856718 3.021586 2.842667 4.972914 22 C 2.949880 2.969495 2.865906 4.052157 2.820166 23 H 3.896599 3.561406 3.290270 4.581704 3.811296 24 H 3.453436 3.862660 3.812725 4.948773 3.143236 25 H 2.624657 2.616141 2.217946 3.675935 2.221197 26 C 3.858949 3.872263 4.349334 4.703781 4.317348 27 H 4.275397 4.600074 5.019561 5.507225 4.546617 28 H 4.606025 4.312185 4.608190 5.130490 5.008343 29 H 4.217525 4.234530 4.907371 4.881428 4.872787 11 12 13 14 15 11 H 0.000000 12 H 2.704604 0.000000 13 H 3.624343 2.500306 0.000000 14 H 2.319783 2.737982 1.767058 0.000000 15 H 4.370421 4.008766 2.360184 2.959859 0.000000 16 O 3.535466 4.506501 3.244636 2.552849 2.059909 17 H 4.078081 4.918243 3.225964 2.605796 2.264738 18 C 4.626789 4.746819 4.467824 4.572561 2.717532 19 H 5.409901 5.087089 4.497194 4.975241 2.547609 20 H 4.992215 5.101763 5.280941 5.349816 3.752718 21 H 4.894670 5.486697 4.963485 4.808772 3.004200 22 C 4.035885 2.952845 4.349726 4.690080 4.266575 23 H 4.989454 3.964342 5.033438 5.511483 4.522011 24 H 4.465649 2.825108 4.583249 5.089751 4.944559 25 H 3.683489 3.280914 4.904144 4.861137 4.817428 26 C 4.706328 2.940603 2.874483 4.051869 2.767585 27 H 5.107694 2.847134 3.264708 4.551465 3.748184 28 H 5.526633 3.966937 3.836714 4.966911 3.129973 29 H 4.882029 3.220286 2.243447 3.692258 2.170159 16 17 18 19 20 16 O 0.000000 17 H 0.969047 0.000000 18 C 3.105035 3.924690 0.000000 19 H 3.552651 4.195948 1.097342 0.000000 20 H 4.066920 4.941946 1.096502 1.773600 0.000000 21 H 2.820362 3.623224 1.095819 1.768865 1.771338 22 C 4.974684 5.742139 3.245824 3.615818 2.993355 23 H 5.397942 6.186192 3.057241 3.253403 2.576741 24 H 5.795623 6.485153 4.284528 4.532528 4.058446 25 H 5.093148 5.938515 3.488015 4.124882 3.077653 26 C 4.365754 4.814819 3.268185 2.988037 3.683238 27 H 5.305504 5.710197 4.287326 4.030444 4.565840 28 H 4.809516 5.307266 3.044651 2.508298 3.319786 29 H 4.012082 4.258104 3.577866 3.173011 4.247084 21 22 23 24 25 21 H 0.000000 22 C 4.239283 0.000000 23 H 4.098206 1.096783 0.000000 24 H 5.299705 1.097304 1.765315 0.000000 25 H 4.322320 1.092173 1.764362 1.765444 0.000000 26 C 4.240130 2.468304 2.675649 2.707039 3.461515 27 H 5.292095 2.674260 2.968288 2.446021 3.709856 28 H 4.057229 2.707466 2.448361 3.064179 3.721413 29 H 4.378632 3.464355 3.713424 3.721879 4.375399 26 27 28 29 26 C 0.000000 27 H 1.097153 0.000000 28 H 1.096798 1.764634 0.000000 29 H 1.092691 1.762430 1.764442 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094056 0.005663 0.285200 2 6 0 -0.192869 0.668096 -0.338011 3 6 0 -1.273621 0.262089 0.700532 4 6 0 -0.846946 -1.178050 1.130094 5 6 0 0.450036 -1.417494 0.321433 6 6 0 0.028918 -1.638539 -1.149941 7 6 0 -0.436229 -0.217728 -1.593548 8 1 0 0.146435 0.154160 -2.443162 9 1 0 -1.487962 -0.191526 -1.884979 10 1 0 0.864739 -2.001356 -1.757335 11 1 0 -0.769864 -2.383820 -1.230052 12 1 0 1.088168 -2.210213 0.727616 13 1 0 -0.680070 -1.248069 2.210568 14 1 0 -1.628547 -1.900867 0.870142 15 1 0 -1.233363 0.951099 1.556355 16 8 0 -2.570983 0.346931 0.111026 17 1 0 -3.219471 0.161931 0.806936 18 6 0 -0.163530 2.163367 -0.627871 19 1 0 0.042286 2.747837 0.277775 20 1 0 0.602026 2.414101 -1.371761 21 1 0 -1.132254 2.492897 -1.020049 22 6 0 2.345742 0.104616 -0.606313 23 1 0 2.716078 1.136491 -0.638213 24 1 0 3.151917 -0.515704 -0.194778 25 1 0 2.179544 -0.215131 -1.637324 26 6 0 1.501709 0.544017 1.671198 27 1 0 2.347106 -0.034338 2.064333 28 1 0 1.830863 1.587797 1.599462 29 1 0 0.706634 0.503044 2.419630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4736391 1.1073733 1.0391283 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13869 -10.22457 -10.18798 -10.18194 -10.17787 Alpha occ. eigenvalues -- -10.17205 -10.16967 -10.16899 -10.16745 -10.16437 Alpha occ. eigenvalues -- -10.16340 -1.01127 -0.86437 -0.75202 -0.74472 Alpha occ. eigenvalues -- -0.72897 -0.67069 -0.65641 -0.62229 -0.59689 Alpha occ. eigenvalues -- -0.53779 -0.50812 -0.49133 -0.46957 -0.45884 Alpha occ. eigenvalues -- -0.43650 -0.42940 -0.40473 -0.39778 -0.39084 Alpha occ. eigenvalues -- -0.38278 -0.37708 -0.37055 -0.36423 -0.35006 Alpha occ. eigenvalues -- -0.33608 -0.32411 -0.31495 -0.30532 -0.30492 Alpha occ. eigenvalues -- -0.28003 -0.27717 -0.25505 Alpha virt. eigenvalues -- 0.06817 0.08605 0.10820 0.11624 0.11996 Alpha virt. eigenvalues -- 0.13800 0.14874 0.14997 0.16254 0.16842 Alpha virt. eigenvalues -- 0.17030 0.17675 0.19129 0.19359 0.20381 Alpha virt. eigenvalues -- 0.20742 0.21017 0.22224 0.22666 0.24170 Alpha virt. eigenvalues -- 0.24950 0.25268 0.26560 0.27211 0.27687 Alpha virt. eigenvalues -- 0.28371 0.30039 0.31748 0.33478 0.34923 Alpha virt. eigenvalues -- 0.50696 0.51249 0.52030 0.52404 0.53264 Alpha virt. eigenvalues -- 0.55142 0.57348 0.58352 0.61316 0.62745 Alpha virt. eigenvalues -- 0.64807 0.66350 0.67057 0.68172 0.68460 Alpha virt. eigenvalues -- 0.70771 0.72789 0.73669 0.75097 0.75700 Alpha virt. eigenvalues -- 0.78646 0.80999 0.84212 0.84650 0.85473 Alpha virt. eigenvalues -- 0.86253 0.87258 0.88963 0.89676 0.89794 Alpha virt. eigenvalues -- 0.90433 0.90830 0.91387 0.91667 0.92562 Alpha virt. eigenvalues -- 0.93226 0.95229 0.95409 0.95901 0.96631 Alpha virt. eigenvalues -- 0.96778 0.98737 0.99476 1.01431 1.01994 Alpha virt. eigenvalues -- 1.02410 1.03632 1.05099 1.08884 1.17468 Alpha virt. eigenvalues -- 1.26581 1.30049 1.31935 1.34154 1.37264 Alpha virt. eigenvalues -- 1.40714 1.41449 1.47239 1.49643 1.60182 Alpha virt. eigenvalues -- 1.61974 1.63109 1.66909 1.70307 1.71336 Alpha virt. eigenvalues -- 1.73901 1.76202 1.76640 1.79294 1.80328 Alpha virt. eigenvalues -- 1.82033 1.85629 1.87554 1.88557 1.89850 Alpha virt. eigenvalues -- 1.92953 1.94615 1.97437 1.99630 2.00149 Alpha virt. eigenvalues -- 2.03388 2.05388 2.07803 2.08906 2.11414 Alpha virt. eigenvalues -- 2.14217 2.15569 2.17370 2.17550 2.20359 Alpha virt. eigenvalues -- 2.21340 2.23623 2.26286 2.29171 2.30602 Alpha virt. eigenvalues -- 2.33074 2.36718 2.38129 2.41120 2.42055 Alpha virt. eigenvalues -- 2.44579 2.45984 2.48159 2.51341 2.54011 Alpha virt. eigenvalues -- 2.56027 2.57723 2.67777 2.70742 2.73652 Alpha virt. eigenvalues -- 2.78739 2.81969 2.82681 2.83523 2.87662 Alpha virt. eigenvalues -- 2.89845 3.02884 3.88037 4.15089 4.29212 Alpha virt. eigenvalues -- 4.30767 4.30878 4.33453 4.42063 4.59887 Alpha virt. eigenvalues -- 4.68215 4.78915 4.89207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.916279 0.357332 -0.064974 -0.052603 0.369470 -0.059630 2 C 0.357332 4.895788 0.390229 -0.069537 -0.024127 -0.060958 3 C -0.064974 0.390229 4.860617 0.327348 -0.056574 -0.014974 4 C -0.052603 -0.069537 0.327348 5.244470 0.357574 -0.033999 5 C 0.369470 -0.024127 -0.056574 0.357574 4.982046 0.383069 6 C -0.059630 -0.060958 -0.014974 -0.033999 0.383069 5.082750 7 C -0.063130 0.384309 -0.035495 -0.022976 -0.065721 0.347054 8 H -0.002865 -0.036586 0.005284 -0.000222 0.002282 -0.031469 9 H 0.005786 -0.028370 -0.014457 0.001405 0.001095 -0.025094 10 H -0.002403 0.001149 0.000020 0.004882 -0.032226 0.365581 11 H 0.004956 0.001502 0.000481 -0.010040 -0.030660 0.364737 12 H -0.035352 0.005495 0.005431 -0.036938 0.356957 -0.039874 13 H -0.003525 0.003333 -0.023002 0.346057 -0.027693 0.004998 14 H 0.005288 -0.000945 -0.028319 0.347105 -0.023756 -0.009744 15 H -0.001347 -0.049081 0.365542 -0.058540 0.003595 -0.000152 16 O 0.002344 -0.045691 0.228062 -0.043972 0.001702 0.000988 17 H -0.000303 0.006784 -0.021110 -0.003219 0.000076 -0.000113 18 C -0.040459 0.369773 -0.051903 0.008867 0.004443 0.006617 19 H -0.005968 -0.026980 -0.004853 -0.000079 0.000213 -0.000233 20 H -0.005762 -0.026447 0.005168 -0.000227 0.000221 -0.000012 21 H 0.004867 -0.027485 -0.006133 0.000149 -0.000190 -0.000061 22 C 0.375570 -0.042773 0.005294 0.005572 -0.048018 -0.005564 23 H -0.028595 -0.005513 0.000007 -0.000185 0.005040 0.000082 24 H -0.029108 0.004785 -0.000129 -0.000007 -0.004894 -0.000576 25 H -0.027179 -0.006152 0.000086 0.000054 -0.005336 0.002051 26 C 0.370525 -0.044781 -0.007948 -0.006308 -0.049957 0.005348 27 H -0.028879 0.004616 0.000154 -0.000445 -0.004442 -0.000025 28 H -0.028528 -0.005530 -0.000410 0.000036 0.005050 -0.000177 29 H -0.028397 -0.005492 0.002084 0.002350 -0.005495 0.000075 7 8 9 10 11 12 1 C -0.063130 -0.002865 0.005786 -0.002403 0.004956 -0.035352 2 C 0.384309 -0.036586 -0.028370 0.001149 0.001502 0.005495 3 C -0.035495 0.005284 -0.014457 0.000020 0.000481 0.005431 4 C -0.022976 -0.000222 0.001405 0.004882 -0.010040 -0.036938 5 C -0.065721 0.002282 0.001095 -0.032226 -0.030660 0.356957 6 C 0.347054 -0.031469 -0.025094 0.365581 0.364737 -0.039874 7 C 5.135827 0.364035 0.362985 -0.029634 -0.028416 0.006146 8 H 0.364035 0.612609 -0.035653 -0.012230 0.003828 -0.000180 9 H 0.362985 -0.035653 0.551817 0.003658 -0.006862 -0.000116 10 H -0.029634 -0.012230 0.003658 0.606630 -0.038094 -0.003262 11 H -0.028416 0.003828 -0.006862 -0.038094 0.598856 0.000964 12 H 0.006146 -0.000180 -0.000116 -0.003262 0.000964 0.637892 13 H 0.000140 0.000017 -0.000038 -0.000211 0.000181 -0.003921 14 H 0.000650 0.000017 0.000155 0.000209 0.006614 0.000580 15 H 0.006766 -0.000162 0.000610 0.000021 0.000011 -0.000264 16 O -0.009328 0.000322 0.015270 -0.000006 0.000209 -0.000069 17 H 0.000613 0.000000 -0.000632 0.000000 0.000002 0.000001 18 C -0.056232 -0.004827 0.000656 -0.000135 -0.000119 -0.000213 19 H 0.005283 0.000017 -0.000146 0.000004 0.000004 -0.000001 20 H -0.005213 0.004572 -0.000267 -0.000023 0.000002 0.000000 21 H -0.003590 -0.000383 0.002226 0.000001 -0.000004 0.000004 22 C -0.011146 0.000333 0.000246 0.001360 0.000253 -0.001956 23 H -0.000285 0.000178 -0.000009 -0.000039 -0.000001 -0.000089 24 H 0.000155 -0.000059 -0.000000 0.000329 -0.000014 0.002777 25 H 0.003443 0.002216 -0.000075 0.001593 -0.000042 -0.000122 26 C 0.006463 -0.000046 -0.000150 -0.000022 -0.000158 -0.001824 27 H -0.000143 -0.000000 0.000003 -0.000004 -0.000000 0.002383 28 H 0.000018 -0.000004 -0.000002 -0.000000 0.000004 -0.000088 29 H 0.000050 0.000000 -0.000001 -0.000001 -0.000001 -0.000143 13 14 15 16 17 18 1 C -0.003525 0.005288 -0.001347 0.002344 -0.000303 -0.040459 2 C 0.003333 -0.000945 -0.049081 -0.045691 0.006784 0.369773 3 C -0.023002 -0.028319 0.365542 0.228062 -0.021110 -0.051903 4 C 0.346057 0.347105 -0.058540 -0.043972 -0.003219 0.008867 5 C -0.027693 -0.023756 0.003595 0.001702 0.000076 0.004443 6 C 0.004998 -0.009744 -0.000152 0.000988 -0.000113 0.006617 7 C 0.000140 0.000650 0.006766 -0.009328 0.000613 -0.056232 8 H 0.000017 0.000017 -0.000162 0.000322 0.000000 -0.004827 9 H -0.000038 0.000155 0.000610 0.015270 -0.000632 0.000656 10 H -0.000211 0.000209 0.000021 -0.000006 0.000000 -0.000135 11 H 0.000181 0.006614 0.000011 0.000209 0.000002 -0.000119 12 H -0.003921 0.000580 -0.000264 -0.000069 0.000001 -0.000213 13 H 0.609027 -0.034450 -0.008895 0.002709 0.000249 -0.000186 14 H -0.034450 0.594123 0.005079 0.002085 0.001697 -0.000169 15 H -0.008895 0.005079 0.672952 -0.041712 -0.004901 -0.009253 16 O 0.002709 0.002085 -0.041712 8.290169 0.229668 0.000785 17 H 0.000249 0.001697 -0.004901 0.229668 0.402454 -0.000104 18 C -0.000186 -0.000169 -0.009253 0.000785 -0.000104 5.162026 19 H -0.000015 0.000003 0.005259 -0.000158 -0.000009 0.361358 20 H 0.000004 0.000004 -0.000061 -0.000034 0.000010 0.364779 21 H -0.000006 -0.000005 -0.000040 0.006031 -0.000316 0.368978 22 C -0.000023 -0.000170 -0.000153 -0.000045 0.000003 -0.002908 23 H 0.000001 0.000004 -0.000005 -0.000000 0.000000 0.001857 24 H -0.000011 -0.000000 0.000001 0.000000 -0.000000 0.000007 25 H -0.000001 -0.000001 -0.000002 -0.000000 0.000000 -0.000191 26 C 0.000820 0.000263 0.001286 0.000135 0.000008 -0.003726 27 H 0.000207 -0.000008 -0.000020 -0.000001 -0.000001 -0.000004 28 H -0.000045 -0.000000 0.000347 -0.000004 0.000000 0.001642 29 H 0.002287 -0.000060 0.002621 -0.000019 0.000006 -0.000072 19 20 21 22 23 24 1 C -0.005968 -0.005762 0.004867 0.375570 -0.028595 -0.029108 2 C -0.026980 -0.026447 -0.027485 -0.042773 -0.005513 0.004785 3 C -0.004853 0.005168 -0.006133 0.005294 0.000007 -0.000129 4 C -0.000079 -0.000227 0.000149 0.005572 -0.000185 -0.000007 5 C 0.000213 0.000221 -0.000190 -0.048018 0.005040 -0.004894 6 C -0.000233 -0.000012 -0.000061 -0.005564 0.000082 -0.000576 7 C 0.005283 -0.005213 -0.003590 -0.011146 -0.000285 0.000155 8 H 0.000017 0.004572 -0.000383 0.000333 0.000178 -0.000059 9 H -0.000146 -0.000267 0.002226 0.000246 -0.000009 -0.000000 10 H 0.000004 -0.000023 0.000001 0.001360 -0.000039 0.000329 11 H 0.000004 0.000002 -0.000004 0.000253 -0.000001 -0.000014 12 H -0.000001 0.000000 0.000004 -0.001956 -0.000089 0.002777 13 H -0.000015 0.000004 -0.000006 -0.000023 0.000001 -0.000011 14 H 0.000003 0.000004 -0.000005 -0.000170 0.000004 -0.000000 15 H 0.005259 -0.000061 -0.000040 -0.000153 -0.000005 0.000001 16 O -0.000158 -0.000034 0.006031 -0.000045 -0.000000 0.000000 17 H -0.000009 0.000010 -0.000316 0.000003 0.000000 -0.000000 18 C 0.361358 0.364779 0.368978 -0.002908 0.001857 0.000007 19 H 0.589689 -0.031547 -0.030910 -0.000198 0.000163 -0.000014 20 H -0.031547 0.583193 -0.031338 0.002032 0.002053 -0.000066 21 H -0.030910 -0.031338 0.558257 -0.000030 -0.000064 0.000002 22 C -0.000198 0.002032 -0.000030 5.160997 0.366600 0.366801 23 H 0.000163 0.002053 -0.000064 0.366600 0.581358 -0.032735 24 H -0.000014 -0.000066 0.000002 0.366801 -0.032735 0.584738 25 H 0.000025 0.000200 -0.000018 0.367221 -0.030459 -0.030462 26 C 0.001930 -0.000118 -0.000026 -0.068260 -0.005355 -0.004710 27 H -0.000073 -0.000015 0.000002 -0.005128 -0.000352 0.004834 28 H 0.002788 0.000123 -0.000090 -0.004881 0.004779 -0.000325 29 H 0.000028 0.000011 -0.000012 0.005639 0.000001 -0.000035 25 26 27 28 29 1 C -0.027179 0.370525 -0.028879 -0.028528 -0.028397 2 C -0.006152 -0.044781 0.004616 -0.005530 -0.005492 3 C 0.000086 -0.007948 0.000154 -0.000410 0.002084 4 C 0.000054 -0.006308 -0.000445 0.000036 0.002350 5 C -0.005336 -0.049957 -0.004442 0.005050 -0.005495 6 C 0.002051 0.005348 -0.000025 -0.000177 0.000075 7 C 0.003443 0.006463 -0.000143 0.000018 0.000050 8 H 0.002216 -0.000046 -0.000000 -0.000004 0.000000 9 H -0.000075 -0.000150 0.000003 -0.000002 -0.000001 10 H 0.001593 -0.000022 -0.000004 -0.000000 -0.000001 11 H -0.000042 -0.000158 -0.000000 0.000004 -0.000001 12 H -0.000122 -0.001824 0.002383 -0.000088 -0.000143 13 H -0.000001 0.000820 0.000207 -0.000045 0.002287 14 H -0.000001 0.000263 -0.000008 -0.000000 -0.000060 15 H -0.000002 0.001286 -0.000020 0.000347 0.002621 16 O -0.000000 0.000135 -0.000001 -0.000004 -0.000019 17 H 0.000000 0.000008 -0.000001 0.000000 0.000006 18 C -0.000191 -0.003726 -0.000004 0.001642 -0.000072 19 H 0.000025 0.001930 -0.000073 0.002788 0.000028 20 H 0.000200 -0.000118 -0.000015 0.000123 0.000011 21 H -0.000018 -0.000026 0.000002 -0.000090 -0.000012 22 C 0.367221 -0.068260 -0.005128 -0.004881 0.005639 23 H -0.030459 -0.005355 -0.000352 0.004779 0.000001 24 H -0.030462 -0.004710 0.004834 -0.000325 -0.000035 25 H 0.569872 0.005642 -0.000013 -0.000026 -0.000196 26 C 0.005642 5.172275 0.366380 0.366644 0.365312 27 H -0.000013 0.366380 0.583716 -0.032459 -0.030526 28 H -0.000026 0.366644 -0.032459 0.578740 -0.030972 29 H -0.000196 0.365312 -0.030526 -0.030972 0.578595 Mulliken charges: 1 1 C 0.096593 2 C 0.081350 3 C 0.134474 4 C -0.306572 5 C -0.093742 6 C -0.280697 7 C -0.292625 8 H 0.128975 9 H 0.165959 10 H 0.132856 11 H 0.131810 12 H 0.105782 13 H 0.131992 14 H 0.133752 15 H 0.110496 16 O -0.639441 17 H 0.389136 18 C -0.481284 19 H 0.134421 20 H 0.138761 21 H 0.160183 22 C -0.466667 23 H 0.141565 24 H 0.138716 25 H 0.147873 26 C -0.469641 27 H 0.140241 28 H 0.143370 29 H 0.142363 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096593 2 C 0.081350 3 C 0.244970 4 C -0.040827 5 C 0.012040 6 C -0.016031 7 C 0.002309 16 O -0.250304 18 C -0.047919 22 C -0.038514 26 C -0.043667 Electronic spatial extent (au): = 1549.3227 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0383 Y= -0.3344 Z= 1.3630 Tot= 1.4039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.7354 YY= -70.4485 ZZ= -68.3951 XY= 1.1340 XZ= -4.3964 YZ= 0.1763 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1243 YY= -1.5889 ZZ= 0.4646 XY= 1.1340 XZ= -4.3964 YZ= 0.1763 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.4823 YYY= 1.0574 ZZZ= 1.7716 XYY= -2.6970 XXY= -3.8241 XXZ= 14.1943 XZZ= -8.2410 YZZ= 1.1725 YYZ= 0.6536 XYZ= -1.2526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -807.6617 YYYY= -647.8354 ZZZZ= -557.5735 XXXY= 0.8259 XXXZ= -44.1959 YYYX= -0.1389 YYYZ= 2.2140 ZZZX= -12.3171 ZZZY= -1.5770 XXYY= -250.5116 XXZZ= -226.3761 YYZZ= -200.8445 XXYZ= 0.2742 YYXZ= 0.2762 ZZXY= -4.9688 N-N= 7.138293369193D+02 E-N=-2.511346099330D+03 KE= 4.626376461069D+02 B after Tr= -0.000686 -0.002127 0.009071 Rot= 0.999994 -0.001311 -0.002829 0.001381 Ang= -0.39 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,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 C,6,B6,5,A5,1,D4,0 H,7,B7,6,A6,5,D5,0 H,7,B8,6,A7,5,D6,0 H,6,B9,5,A8,1,D7,0 H,6,B10,5,A9,1,D8,0 H,5,B11,1,A10,2,D9,0 H,4,B12,3,A11,2,D10,0 H,4,B13,3,A12,2,D11,0 H,3,B14,2,A13,1,D12,0 O,3,B15,2,A14,1,D13,0 H,16,B16,3,A15,2,D14,0 C,2,B17,1,A16,5,D15,0 H,18,B18,2,A17,1,D16,0 H,18,B19,2,A18,1,D17,0 H,18,B20,2,A19,1,D18,0 C,1,B21,2,A20,3,D19,0 H,22,B22,1,A21,2,D20,0 H,22,B23,1,A22,2,D21,0 H,22,B24,1,A23,2,D22,0 C,1,B25,2,A24,3,D23,0 H,26,B26,1,A25,2,D24,0 H,26,B27,1,A26,2,D25,0 H,26,B28,1,A27,2,D26,0 Variables: B1=1.57587623 B2=1.55288042 B3=1.56223369 B4=1.56251453 B5=1.54633225 B6=1.55943985 B7=1.09528124 B8=1.09167854 B9=1.09506156 B10=1.09540626 B11=1.09571855 B12=1.09552519 B13=1.09587359 B14=1.09944931 B15=1.42753838 B16=0.96904743 B17=1.52338937 B18=1.09734175 B19=1.09650167 B20=1.09581865 B21=1.53990478 B22=1.09678292 B23=1.0973037 B24=1.09217339 B25=1.54175057 B26=1.09715293 B27=1.09679832 B28=1.09269088 A1=101.18428999 A2=103.58179045 A3=93.17834388 A4=102.73141398 A5=102.80696549 A6=111.79808804 A7=112.65441408 A8=111.54789561 A9=111.43427162 A10=115.30892844 A11=111.82116345 A12=110.36583399 A13=109.34500894 A14=109.92477066 A15=107.47407152 A16=118.17197005 A17=111.6767571 A18=111.52932858 A19=110.25723903 A20=114.0684499 A21=110.59455111 A22=110.10395977 A23=113.8295196 A24=115.12933682 A25=109.98611809 A26=110.66218068 A27=114.22138187 D1=-36.67156616 D2=55.75090635 D3=55.55732586 D4=-36.72585029 D5=120.70974594 D6=-118.3685704 D7=83.25057469 D8=-157.3649687 D9=-179.73138295 D10=122.3609415 D11=-118.04588117 D12=81.39087899 D13=-159.58624485 D14=-175.19637077 D15=-179.82666226 D16=-58.3342371 D17=62.47196305 D18=-177.80375259 D19=173.8644041 D20=71.25298909 D21=-170.53219382 D22=-49.78237291 D23=-62.63294118 D24=174.85527257 D25=-67.02369218 D26=54.30016751 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C10H18O1\BESSELMAN\24-Dec-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C10H18O borneol\\0 ,1\C,0.0121130594,-0.0068663552,-0.0186292391\C,-0.0163904509,0.020004 7418,1.5567600464\C,1.501268982,0.0157313636,1.8855900752\C,2.11174602 94,-0.9138798016,0.7884506332\C,0.8831727951,-1.3031403515,-0.06741789 65\C,0.0515519883,-2.3041746241,0.7677351745\C,-0.5424808744,-1.404570 6372,1.8945405111\H,-1.6376644797,-1.4188685431,1.8914699751\H,-0.2167 371429,-1.7088015456,2.8910828336\H,-0.733290826,-2.7750351719,0.16650 98234\H,0.6768811576,-3.1117191686,1.163651983\H,1.1354388421,-1.66043 876,-1.0720565507\H,2.8798793656,-0.3997485458,0.2003896867\H,2.581505 9464,-1.7901795515,1.2492795579\H,1.8967292082,1.0374637509,1.79359594 09\O,1.7074411468,-0.4310994366,3.2256277986\H,2.6535077107,-0.3473531 672,3.4179752358\C,-0.7812147677,1.1445398609,2.2431853446\H,-0.398670 7559,2.1311528658,1.9526448502\H,-1.8496317183,1.1122103411,1.99873508 73\H,-0.6839218337,1.0604203308,3.3314300334\C,-1.3752138819,-0.159193 8974,-0.6693419272\H,-1.959726648,0.7613614468,-0.5516327531\H,-1.2688 503718,-0.3391911898,-1.7465434855\H,-1.9685111207,-0.9781925059,-0.25 69314718\C,0.6735219682,1.2174075675,-0.6824714233\H,0.7300886087,1.07 0344377,-1.7682509492\H,0.0760415955,2.1209234911,-0.5103007411\H,1.68 73585379,1.4245511179,-0.3314723803\\Version=ES64L-G16RevC.01\State=1- A\HF=-467.1148884\RMSD=2.223e-09\RMSF=4.020e-06\Dipole=0.4513259,0.161 632,-0.2743441\Quadrupole=3.2183011,-0.9413087,-2.2769925,0.4893846,1. 9658619,0.4476876\PG=C01 [X(C10H18O1)]\\@ The archive entry for this job was punched. A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 1 hours 12 minutes 11.1 seconds. Elapsed time: 0 days 0 hours 6 minutes 3.6 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:53:41 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556355/Gau-13590.chk" --------------- C10H18O borneol --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0121130594,-0.0068663552,-0.0186292391 C,0,-0.0163904509,0.0200047418,1.5567600464 C,0,1.501268982,0.0157313636,1.8855900752 C,0,2.1117460294,-0.9138798016,0.7884506332 C,0,0.8831727951,-1.3031403515,-0.0674178965 C,0,0.0515519883,-2.3041746241,0.7677351745 C,0,-0.5424808744,-1.4045706372,1.8945405111 H,0,-1.6376644797,-1.4188685431,1.8914699751 H,0,-0.2167371429,-1.7088015456,2.8910828336 H,0,-0.733290826,-2.7750351719,0.1665098234 H,0,0.6768811576,-3.1117191686,1.163651983 H,0,1.1354388421,-1.66043876,-1.0720565507 H,0,2.8798793656,-0.3997485458,0.2003896867 H,0,2.5815059464,-1.7901795515,1.2492795579 H,0,1.8967292082,1.0374637509,1.7935959409 O,0,1.7074411468,-0.4310994366,3.2256277986 H,0,2.6535077107,-0.3473531672,3.4179752358 C,0,-0.7812147677,1.1445398609,2.2431853446 H,0,-0.3986707559,2.1311528658,1.9526448502 H,0,-1.8496317183,1.1122103411,1.9987350873 H,0,-0.6839218337,1.0604203308,3.3314300334 C,0,-1.3752138819,-0.1591938974,-0.6693419272 H,0,-1.959726648,0.7613614468,-0.5516327531 H,0,-1.2688503718,-0.3391911898,-1.7465434855 H,0,-1.9685111207,-0.9781925059,-0.2569314718 C,0,0.6735219682,1.2174075675,-0.6824714233 H,0,0.7300886087,1.070344377,-1.7682509492 H,0,0.0760415955,2.1209234911,-0.5103007411 H,0,1.6873585379,1.4245511179,-0.3314723803 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5759 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5625 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.5399 calculate D2E/DX2 analytically ! ! R4 R(1,26) 1.5418 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5529 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.5557 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.5234 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5622 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0994 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.4275 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5471 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0955 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.0959 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5463 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.0957 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.5594 calculate D2E/DX2 analytically ! ! R17 R(6,10) 1.0951 calculate D2E/DX2 analytically ! ! R18 R(6,11) 1.0954 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.0953 calculate D2E/DX2 analytically ! ! R20 R(7,9) 1.0917 calculate D2E/DX2 analytically ! ! R21 R(16,17) 0.969 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.0973 calculate D2E/DX2 analytically ! ! R23 R(18,20) 1.0965 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.0958 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0968 calculate D2E/DX2 analytically ! ! R26 R(22,24) 1.0973 calculate D2E/DX2 analytically ! ! R27 R(22,25) 1.0922 calculate D2E/DX2 analytically ! ! R28 R(26,27) 1.0972 calculate D2E/DX2 analytically ! ! R29 R(26,28) 1.0968 calculate D2E/DX2 analytically ! ! R30 R(26,29) 1.0927 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 93.1783 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 114.0684 calculate D2E/DX2 analytically ! ! A3 A(2,1,26) 115.1293 calculate D2E/DX2 analytically ! ! A4 A(5,1,22) 114.0151 calculate D2E/DX2 analytically ! ! A5 A(5,1,26) 113.9648 calculate D2E/DX2 analytically ! ! A6 A(22,1,26) 106.445 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 101.1843 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 101.9792 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 118.172 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 106.3795 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 113.4085 calculate D2E/DX2 analytically ! ! A12 A(7,2,18) 114.1006 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 103.5818 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 109.345 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 109.9248 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 110.712 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 114.6169 calculate D2E/DX2 analytically ! ! A18 A(15,3,16) 108.5105 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 103.1745 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 111.8212 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 110.3658 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 112.2055 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 111.8298 calculate D2E/DX2 analytically ! ! A24 A(13,4,14) 107.4838 calculate D2E/DX2 analytically ! ! A25 A(1,5,4) 102.5149 calculate D2E/DX2 analytically ! ! A26 A(1,5,6) 102.7314 calculate D2E/DX2 analytically ! ! A27 A(1,5,12) 115.3089 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 106.9287 calculate D2E/DX2 analytically ! ! A29 A(4,5,12) 113.982 calculate D2E/DX2 analytically ! ! A30 A(6,5,12) 114.0739 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 102.807 calculate D2E/DX2 analytically ! ! A32 A(5,6,10) 111.5479 calculate D2E/DX2 analytically ! ! A33 A(5,6,11) 111.4343 calculate D2E/DX2 analytically ! ! A34 A(7,6,10) 111.8235 calculate D2E/DX2 analytically ! ! A35 A(7,6,11) 112.4313 calculate D2E/DX2 analytically ! ! A36 A(10,6,11) 106.8936 calculate D2E/DX2 analytically ! ! A37 A(2,7,6) 104.0367 calculate D2E/DX2 analytically ! ! A38 A(2,7,8) 110.4554 calculate D2E/DX2 analytically ! ! A39 A(2,7,9) 110.6393 calculate D2E/DX2 analytically ! ! A40 A(6,7,8) 111.7981 calculate D2E/DX2 analytically ! ! A41 A(6,7,9) 112.6544 calculate D2E/DX2 analytically ! ! A42 A(8,7,9) 107.2945 calculate D2E/DX2 analytically ! ! A43 A(3,16,17) 107.4741 calculate D2E/DX2 analytically ! ! A44 A(2,18,19) 111.6768 calculate D2E/DX2 analytically ! ! A45 A(2,18,20) 111.5293 calculate D2E/DX2 analytically ! ! A46 A(2,18,21) 110.2572 calculate D2E/DX2 analytically ! ! A47 A(19,18,20) 107.8884 calculate D2E/DX2 analytically ! ! A48 A(19,18,21) 107.5179 calculate D2E/DX2 analytically ! ! A49 A(20,18,21) 107.7969 calculate D2E/DX2 analytically ! ! A50 A(1,22,23) 110.5946 calculate D2E/DX2 analytically ! ! A51 A(1,22,24) 110.104 calculate D2E/DX2 analytically ! ! A52 A(1,22,25) 113.8295 calculate D2E/DX2 analytically ! ! A53 A(23,22,24) 107.1392 calculate D2E/DX2 analytically ! ! A54 A(23,22,25) 107.4193 calculate D2E/DX2 analytically ! ! A55 A(24,22,25) 107.4778 calculate D2E/DX2 analytically ! ! A56 A(1,26,27) 109.9861 calculate D2E/DX2 analytically ! ! A57 A(1,26,28) 110.6622 calculate D2E/DX2 analytically ! ! A58 A(1,26,29) 114.2214 calculate D2E/DX2 analytically ! ! A59 A(27,26,28) 107.0888 calculate D2E/DX2 analytically ! ! A60 A(27,26,29) 107.1856 calculate D2E/DX2 analytically ! ! A61 A(28,26,29) 107.3884 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 55.7509 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) -53.8708 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,18) -179.8267 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 173.8644 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,7) 64.2427 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,18) -61.7132 calculate D2E/DX2 analytically ! ! D7 D(26,1,2,3) -62.6329 calculate D2E/DX2 analytically ! ! D8 D(26,1,2,7) -172.2546 calculate D2E/DX2 analytically ! ! D9 D(26,1,2,18) 61.7895 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -55.2935 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) 55.5573 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,12) -179.7314 calculate D2E/DX2 analytically ! ! D13 D(22,1,5,4) -173.4515 calculate D2E/DX2 analytically ! ! D14 D(22,1,5,6) -62.6007 calculate D2E/DX2 analytically ! ! D15 D(22,1,5,12) 62.1106 calculate D2E/DX2 analytically ! ! D16 D(26,1,5,4) 64.0551 calculate D2E/DX2 analytically ! ! D17 D(26,1,5,6) 174.906 calculate D2E/DX2 analytically ! ! D18 D(26,1,5,12) -60.3827 calculate D2E/DX2 analytically ! ! D19 D(2,1,22,23) 71.253 calculate D2E/DX2 analytically ! ! D20 D(2,1,22,24) -170.5322 calculate D2E/DX2 analytically ! ! D21 D(2,1,22,25) -49.7824 calculate D2E/DX2 analytically ! ! D22 D(5,1,22,23) 176.6488 calculate D2E/DX2 analytically ! ! D23 D(5,1,22,24) -65.1364 calculate D2E/DX2 analytically ! ! D24 D(5,1,22,25) 55.6134 calculate D2E/DX2 analytically ! ! D25 D(26,1,22,23) -56.8283 calculate D2E/DX2 analytically ! ! D26 D(26,1,22,24) 61.3866 calculate D2E/DX2 analytically ! ! D27 D(26,1,22,25) -177.8636 calculate D2E/DX2 analytically ! ! D28 D(2,1,26,27) 174.8553 calculate D2E/DX2 analytically ! ! D29 D(2,1,26,28) -67.0237 calculate D2E/DX2 analytically ! ! D30 D(2,1,26,29) 54.3002 calculate D2E/DX2 analytically ! ! D31 D(5,1,26,27) 68.8628 calculate D2E/DX2 analytically ! ! D32 D(5,1,26,28) -173.0162 calculate D2E/DX2 analytically ! ! D33 D(5,1,26,29) -51.6923 calculate D2E/DX2 analytically ! ! D34 D(22,1,26,27) -57.6904 calculate D2E/DX2 analytically ! ! D35 D(22,1,26,28) 60.4307 calculate D2E/DX2 analytically ! ! D36 D(22,1,26,29) -178.2455 calculate D2E/DX2 analytically ! ! D37 D(1,2,3,4) -36.6716 calculate D2E/DX2 analytically ! ! D38 D(1,2,3,15) 81.3909 calculate D2E/DX2 analytically ! ! D39 D(1,2,3,16) -159.5862 calculate D2E/DX2 analytically ! ! D40 D(7,2,3,4) 69.5075 calculate D2E/DX2 analytically ! ! D41 D(7,2,3,15) -172.4301 calculate D2E/DX2 analytically ! ! D42 D(7,2,3,16) -53.4072 calculate D2E/DX2 analytically ! ! D43 D(18,2,3,4) -164.2623 calculate D2E/DX2 analytically ! ! D44 D(18,2,3,15) -46.1999 calculate D2E/DX2 analytically ! ! D45 D(18,2,3,16) 72.823 calculate D2E/DX2 analytically ! ! D46 D(1,2,7,6) 33.7131 calculate D2E/DX2 analytically ! ! D47 D(1,2,7,8) -86.4046 calculate D2E/DX2 analytically ! ! D48 D(1,2,7,9) 154.9398 calculate D2E/DX2 analytically ! ! D49 D(3,2,7,6) -71.8938 calculate D2E/DX2 analytically ! ! D50 D(3,2,7,8) 167.9885 calculate D2E/DX2 analytically ! ! D51 D(3,2,7,9) 49.3329 calculate D2E/DX2 analytically ! ! D52 D(18,2,7,6) 162.295 calculate D2E/DX2 analytically ! ! D53 D(18,2,7,8) 42.1772 calculate D2E/DX2 analytically ! ! D54 D(18,2,7,9) -76.4784 calculate D2E/DX2 analytically ! ! D55 D(1,2,18,19) -58.3342 calculate D2E/DX2 analytically ! ! D56 D(1,2,18,20) 62.472 calculate D2E/DX2 analytically ! ! D57 D(1,2,18,21) -177.8038 calculate D2E/DX2 analytically ! ! D58 D(3,2,18,19) 59.8052 calculate D2E/DX2 analytically ! ! D59 D(3,2,18,20) -179.3886 calculate D2E/DX2 analytically ! ! D60 D(3,2,18,21) -59.6643 calculate D2E/DX2 analytically ! ! D61 D(7,2,18,19) -178.1696 calculate D2E/DX2 analytically ! ! D62 D(7,2,18,20) -57.3634 calculate D2E/DX2 analytically ! ! D63 D(7,2,18,21) 62.3608 calculate D2E/DX2 analytically ! ! D64 D(2,3,4,5) 1.5752 calculate D2E/DX2 analytically ! ! D65 D(2,3,4,13) 122.3609 calculate D2E/DX2 analytically ! ! D66 D(2,3,4,14) -118.0459 calculate D2E/DX2 analytically ! ! D67 D(15,3,4,5) -115.5334 calculate D2E/DX2 analytically ! ! D68 D(15,3,4,13) 5.2523 calculate D2E/DX2 analytically ! ! D69 D(15,3,4,14) 124.8455 calculate D2E/DX2 analytically ! ! D70 D(16,3,4,5) 121.333 calculate D2E/DX2 analytically ! ! D71 D(16,3,4,13) -117.8813 calculate D2E/DX2 analytically ! ! D72 D(16,3,4,14) 1.7119 calculate D2E/DX2 analytically ! ! D73 D(2,3,16,17) -175.1964 calculate D2E/DX2 analytically ! ! D74 D(4,3,16,17) 68.6459 calculate D2E/DX2 analytically ! ! D75 D(15,3,16,17) -55.6631 calculate D2E/DX2 analytically ! ! D76 D(3,4,5,1) 34.5582 calculate D2E/DX2 analytically ! ! D77 D(3,4,5,6) -73.1115 calculate D2E/DX2 analytically ! ! D78 D(3,4,5,12) 159.8696 calculate D2E/DX2 analytically ! ! D79 D(13,4,5,1) -85.9653 calculate D2E/DX2 analytically ! ! D80 D(13,4,5,6) 166.365 calculate D2E/DX2 analytically ! ! D81 D(13,4,5,12) 39.3461 calculate D2E/DX2 analytically ! ! D82 D(14,4,5,1) 153.1651 calculate D2E/DX2 analytically ! ! D83 D(14,4,5,6) 45.4953 calculate D2E/DX2 analytically ! ! D84 D(14,4,5,12) -81.5235 calculate D2E/DX2 analytically ! ! D85 D(1,5,6,7) -36.7259 calculate D2E/DX2 analytically ! ! D86 D(1,5,6,10) 83.2506 calculate D2E/DX2 analytically ! ! D87 D(1,5,6,11) -157.365 calculate D2E/DX2 analytically ! ! D88 D(4,5,6,7) 70.7909 calculate D2E/DX2 analytically ! ! D89 D(4,5,6,10) -169.2326 calculate D2E/DX2 analytically ! ! D90 D(4,5,6,11) -49.8482 calculate D2E/DX2 analytically ! ! D91 D(12,5,6,7) -162.2446 calculate D2E/DX2 analytically ! ! D92 D(12,5,6,10) -42.2682 calculate D2E/DX2 analytically ! ! D93 D(12,5,6,11) 77.1163 calculate D2E/DX2 analytically ! ! D94 D(5,6,7,2) 1.503 calculate D2E/DX2 analytically ! ! D95 D(5,6,7,8) 120.7097 calculate D2E/DX2 analytically ! ! D96 D(5,6,7,9) -118.3686 calculate D2E/DX2 analytically ! ! D97 D(10,6,7,2) -118.2827 calculate D2E/DX2 analytically ! ! D98 D(10,6,7,8) 0.9241 calculate D2E/DX2 analytically ! ! D99 D(10,6,7,9) 121.8458 calculate D2E/DX2 analytically ! ! D100 D(11,6,7,2) 121.4549 calculate D2E/DX2 analytically ! ! D101 D(11,6,7,8) -119.3383 calculate D2E/DX2 analytically ! ! D102 D(11,6,7,9) 1.5834 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 0.012113 -0.006866 -0.018629 2 6 0 -0.016390 0.020005 1.556760 3 6 0 1.501269 0.015731 1.885590 4 6 0 2.111746 -0.913880 0.788451 5 6 0 0.883173 -1.303140 -0.067418 6 6 0 0.051552 -2.304175 0.767735 7 6 0 -0.542481 -1.404571 1.894541 8 1 0 -1.637664 -1.418869 1.891470 9 1 0 -0.216737 -1.708802 2.891083 10 1 0 -0.733291 -2.775035 0.166510 11 1 0 0.676881 -3.111719 1.163652 12 1 0 1.135439 -1.660439 -1.072057 13 1 0 2.879879 -0.399749 0.200390 14 1 0 2.581506 -1.790180 1.249280 15 1 0 1.896729 1.037464 1.793596 16 8 0 1.707441 -0.431099 3.225628 17 1 0 2.653508 -0.347353 3.417975 18 6 0 -0.781215 1.144540 2.243185 19 1 0 -0.398671 2.131153 1.952645 20 1 0 -1.849632 1.112210 1.998735 21 1 0 -0.683922 1.060420 3.331430 22 6 0 -1.375214 -0.159194 -0.669342 23 1 0 -1.959727 0.761361 -0.551633 24 1 0 -1.268850 -0.339191 -1.746543 25 1 0 -1.968511 -0.978193 -0.256931 26 6 0 0.673522 1.217408 -0.682471 27 1 0 0.730089 1.070344 -1.768251 28 1 0 0.076042 2.120923 -0.510301 29 1 0 1.687359 1.424551 -0.331472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575876 0.000000 3 C 2.417467 1.552880 0.000000 4 C 2.425389 2.447735 1.562234 0.000000 5 C 1.562515 2.279886 2.436330 1.547070 0.000000 6 C 2.428487 2.455399 2.955206 2.485508 1.546332 7 C 2.433387 1.555725 2.488825 2.917042 2.427356 8 H 2.892057 2.193380 3.451234 3.940780 3.194567 9 H 3.378665 2.193018 2.633738 3.236479 3.182309 10 H 2.872745 3.202966 3.966973 3.456146 2.198670 11 H 3.388188 3.231541 3.313873 2.651436 2.197509 12 H 2.259618 3.325850 3.419218 2.229801 1.095719 13 H 2.902828 3.225572 2.216549 1.095525 2.207867 14 H 3.374845 3.181254 2.198435 1.095874 2.203460 15 H 2.815415 2.179757 1.099449 2.205514 3.157388 16 O 3.685012 2.441354 1.427538 2.517215 3.504857 17 H 4.347775 3.275276 1.951330 2.743876 4.024373 18 C 2.659118 1.523389 2.571345 3.837000 3.755025 19 H 2.936970 2.181699 2.844165 4.114580 4.185468 20 H 2.964487 2.179227 3.527549 4.611111 4.191793 21 H 3.584196 2.162757 2.820795 4.263844 4.426553 22 C 1.539905 2.614200 3.851289 3.854037 2.602160 23 H 2.182297 2.961669 4.298198 4.602081 3.546648 24 H 2.176464 3.550985 4.581695 4.264375 2.894800 25 H 2.218814 2.845461 4.197339 4.212536 2.876388 26 C 1.541751 2.631332 2.953664 2.962176 2.602961 27 H 2.176476 3.565970 3.880397 3.518927 2.923987 28 H 2.184792 2.948753 3.493336 3.878257 3.545676 29 H 2.225595 2.905328 2.633395 2.627278 2.856001 6 7 8 9 10 6 C 0.000000 7 C 1.559440 0.000000 8 H 2.213594 1.095281 0.000000 9 H 2.221498 1.091679 1.761341 0.000000 10 H 1.095062 2.213746 2.373303 2.971023 0.000000 11 H 1.095406 2.221576 2.958477 2.398072 1.759612 12 H 2.230256 3.417833 4.065827 4.187743 2.503702 13 H 3.456610 3.948717 4.930168 4.306098 4.324134 14 H 2.626165 3.213153 4.283886 3.245351 3.623563 15 H 3.952672 3.453037 4.305239 3.634995 4.909131 16 O 3.505940 2.789550 3.734354 2.333861 4.561733 17 H 4.197987 3.694984 4.678945 3.220165 5.285459 18 C 3.842406 2.583895 2.725486 2.979927 4.435983 19 H 4.612899 3.539124 3.760519 3.957147 5.231915 20 H 4.098969 2.837902 2.542203 3.379458 4.440039 21 H 4.293478 2.856718 3.021586 2.842667 4.972914 22 C 2.949880 2.969495 2.865906 4.052157 2.820166 23 H 3.896599 3.561406 3.290270 4.581704 3.811296 24 H 3.453436 3.862660 3.812725 4.948773 3.143236 25 H 2.624657 2.616141 2.217946 3.675935 2.221197 26 C 3.858949 3.872263 4.349334 4.703781 4.317348 27 H 4.275397 4.600074 5.019561 5.507225 4.546617 28 H 4.606025 4.312185 4.608190 5.130490 5.008343 29 H 4.217525 4.234530 4.907371 4.881428 4.872787 11 12 13 14 15 11 H 0.000000 12 H 2.704604 0.000000 13 H 3.624343 2.500306 0.000000 14 H 2.319783 2.737982 1.767058 0.000000 15 H 4.370421 4.008766 2.360184 2.959859 0.000000 16 O 3.535466 4.506501 3.244636 2.552849 2.059909 17 H 4.078081 4.918243 3.225964 2.605796 2.264738 18 C 4.626789 4.746819 4.467824 4.572561 2.717532 19 H 5.409901 5.087089 4.497194 4.975241 2.547609 20 H 4.992215 5.101763 5.280941 5.349816 3.752718 21 H 4.894670 5.486697 4.963485 4.808772 3.004200 22 C 4.035885 2.952845 4.349726 4.690080 4.266575 23 H 4.989454 3.964342 5.033438 5.511483 4.522011 24 H 4.465649 2.825108 4.583249 5.089751 4.944559 25 H 3.683489 3.280914 4.904144 4.861137 4.817428 26 C 4.706328 2.940603 2.874483 4.051869 2.767585 27 H 5.107694 2.847134 3.264708 4.551465 3.748184 28 H 5.526633 3.966937 3.836714 4.966911 3.129973 29 H 4.882029 3.220286 2.243447 3.692258 2.170159 16 17 18 19 20 16 O 0.000000 17 H 0.969047 0.000000 18 C 3.105035 3.924690 0.000000 19 H 3.552651 4.195948 1.097342 0.000000 20 H 4.066920 4.941946 1.096502 1.773600 0.000000 21 H 2.820362 3.623224 1.095819 1.768865 1.771338 22 C 4.974684 5.742139 3.245824 3.615818 2.993355 23 H 5.397942 6.186192 3.057241 3.253403 2.576741 24 H 5.795623 6.485153 4.284528 4.532528 4.058446 25 H 5.093148 5.938515 3.488015 4.124882 3.077653 26 C 4.365754 4.814819 3.268185 2.988037 3.683238 27 H 5.305504 5.710197 4.287326 4.030444 4.565840 28 H 4.809516 5.307266 3.044651 2.508298 3.319786 29 H 4.012082 4.258104 3.577866 3.173011 4.247084 21 22 23 24 25 21 H 0.000000 22 C 4.239283 0.000000 23 H 4.098206 1.096783 0.000000 24 H 5.299705 1.097304 1.765315 0.000000 25 H 4.322320 1.092173 1.764362 1.765444 0.000000 26 C 4.240130 2.468304 2.675649 2.707039 3.461515 27 H 5.292095 2.674260 2.968288 2.446021 3.709856 28 H 4.057229 2.707466 2.448361 3.064179 3.721413 29 H 4.378632 3.464355 3.713424 3.721879 4.375399 26 27 28 29 26 C 0.000000 27 H 1.097153 0.000000 28 H 1.096798 1.764634 0.000000 29 H 1.092691 1.762430 1.764442 0.000000 Stoichiometry C10H18O Framework group C1[X(C10H18O)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.094056 0.005663 0.285200 2 6 0 -0.192869 0.668096 -0.338011 3 6 0 -1.273621 0.262089 0.700532 4 6 0 -0.846946 -1.178050 1.130094 5 6 0 0.450036 -1.417494 0.321433 6 6 0 0.028918 -1.638539 -1.149941 7 6 0 -0.436229 -0.217728 -1.593548 8 1 0 0.146435 0.154160 -2.443162 9 1 0 -1.487962 -0.191526 -1.884979 10 1 0 0.864739 -2.001356 -1.757335 11 1 0 -0.769864 -2.383820 -1.230052 12 1 0 1.088168 -2.210213 0.727616 13 1 0 -0.680070 -1.248069 2.210568 14 1 0 -1.628547 -1.900867 0.870142 15 1 0 -1.233363 0.951099 1.556355 16 8 0 -2.570983 0.346931 0.111026 17 1 0 -3.219471 0.161931 0.806936 18 6 0 -0.163530 2.163367 -0.627871 19 1 0 0.042286 2.747837 0.277775 20 1 0 0.602026 2.414101 -1.371761 21 1 0 -1.132254 2.492897 -1.020049 22 6 0 2.345742 0.104616 -0.606313 23 1 0 2.716078 1.136491 -0.638213 24 1 0 3.151917 -0.515704 -0.194778 25 1 0 2.179544 -0.215131 -1.637324 26 6 0 1.501709 0.544017 1.671198 27 1 0 2.347106 -0.034338 2.064333 28 1 0 1.830863 1.587797 1.599462 29 1 0 0.706634 0.503044 2.419630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4736391 1.1073733 1.0391283 Standard basis: 6-31G(d) (6D, 7F) There are 201 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 380 primitive gaussians, 201 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 713.8293369193 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 201 RedAO= T EigKep= 1.41D-03 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-13362/556355/Gau-13590.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) = -467.114888376 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 43 NBE= 43 NFC= 0 NFV= 0 NROrb= 201 NOA= 43 NOB= 43 NVA= 158 NVB= 158 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 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=218440821. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.55D-15 1.11D-09 XBig12= 6.62D+01 1.79D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.55D-15 1.11D-09 XBig12= 3.82D+00 2.36D-01. 87 vectors produced by pass 2 Test12= 7.55D-15 1.11D-09 XBig12= 2.27D-02 2.16D-02. 87 vectors produced by pass 3 Test12= 7.55D-15 1.11D-09 XBig12= 3.77D-05 6.05D-04. 87 vectors produced by pass 4 Test12= 7.55D-15 1.11D-09 XBig12= 3.21D-08 1.56D-05. 37 vectors produced by pass 5 Test12= 7.55D-15 1.11D-09 XBig12= 2.01D-11 3.88D-07. 3 vectors produced by pass 6 Test12= 7.55D-15 1.11D-09 XBig12= 1.33D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 475 with 90 vectors. Isotropic polarizability for W= 0.000000 101.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13869 -10.22457 -10.18798 -10.18194 -10.17787 Alpha occ. eigenvalues -- -10.17205 -10.16967 -10.16899 -10.16745 -10.16437 Alpha occ. eigenvalues -- -10.16340 -1.01127 -0.86437 -0.75202 -0.74472 Alpha occ. eigenvalues -- -0.72897 -0.67069 -0.65641 -0.62229 -0.59689 Alpha occ. eigenvalues -- -0.53779 -0.50812 -0.49133 -0.46957 -0.45884 Alpha occ. eigenvalues -- -0.43650 -0.42940 -0.40473 -0.39778 -0.39084 Alpha occ. eigenvalues -- -0.38278 -0.37708 -0.37055 -0.36423 -0.35006 Alpha occ. eigenvalues -- -0.33608 -0.32411 -0.31495 -0.30532 -0.30492 Alpha occ. eigenvalues -- -0.28003 -0.27717 -0.25505 Alpha virt. eigenvalues -- 0.06817 0.08605 0.10820 0.11624 0.11996 Alpha virt. eigenvalues -- 0.13800 0.14874 0.14997 0.16254 0.16842 Alpha virt. eigenvalues -- 0.17030 0.17675 0.19129 0.19359 0.20381 Alpha virt. eigenvalues -- 0.20742 0.21017 0.22224 0.22666 0.24170 Alpha virt. eigenvalues -- 0.24950 0.25268 0.26560 0.27211 0.27687 Alpha virt. eigenvalues -- 0.28371 0.30039 0.31748 0.33478 0.34923 Alpha virt. eigenvalues -- 0.50696 0.51249 0.52030 0.52404 0.53264 Alpha virt. eigenvalues -- 0.55142 0.57348 0.58352 0.61316 0.62745 Alpha virt. eigenvalues -- 0.64807 0.66350 0.67057 0.68172 0.68460 Alpha virt. eigenvalues -- 0.70771 0.72789 0.73669 0.75097 0.75700 Alpha virt. eigenvalues -- 0.78646 0.80999 0.84212 0.84650 0.85473 Alpha virt. eigenvalues -- 0.86253 0.87258 0.88963 0.89676 0.89794 Alpha virt. eigenvalues -- 0.90433 0.90830 0.91387 0.91667 0.92562 Alpha virt. eigenvalues -- 0.93226 0.95229 0.95409 0.95901 0.96631 Alpha virt. eigenvalues -- 0.96778 0.98737 0.99476 1.01431 1.01994 Alpha virt. eigenvalues -- 1.02410 1.03632 1.05099 1.08884 1.17468 Alpha virt. eigenvalues -- 1.26581 1.30049 1.31935 1.34154 1.37264 Alpha virt. eigenvalues -- 1.40714 1.41449 1.47239 1.49643 1.60182 Alpha virt. eigenvalues -- 1.61974 1.63109 1.66909 1.70307 1.71336 Alpha virt. eigenvalues -- 1.73901 1.76202 1.76640 1.79294 1.80328 Alpha virt. eigenvalues -- 1.82033 1.85629 1.87554 1.88557 1.89850 Alpha virt. eigenvalues -- 1.92953 1.94615 1.97437 1.99630 2.00149 Alpha virt. eigenvalues -- 2.03388 2.05388 2.07803 2.08906 2.11414 Alpha virt. eigenvalues -- 2.14217 2.15569 2.17370 2.17550 2.20359 Alpha virt. eigenvalues -- 2.21340 2.23623 2.26286 2.29171 2.30602 Alpha virt. eigenvalues -- 2.33074 2.36718 2.38129 2.41120 2.42055 Alpha virt. eigenvalues -- 2.44579 2.45984 2.48159 2.51341 2.54011 Alpha virt. eigenvalues -- 2.56027 2.57723 2.67777 2.70742 2.73652 Alpha virt. eigenvalues -- 2.78739 2.81969 2.82681 2.83523 2.87662 Alpha virt. eigenvalues -- 2.89845 3.02884 3.88037 4.15089 4.29212 Alpha virt. eigenvalues -- 4.30767 4.30878 4.33453 4.42063 4.59887 Alpha virt. eigenvalues -- 4.68215 4.78915 4.89207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.916278 0.357332 -0.064974 -0.052603 0.369470 -0.059630 2 C 0.357332 4.895788 0.390229 -0.069537 -0.024127 -0.060958 3 C -0.064974 0.390229 4.860617 0.327348 -0.056574 -0.014974 4 C -0.052603 -0.069537 0.327348 5.244471 0.357574 -0.033999 5 C 0.369470 -0.024127 -0.056574 0.357574 4.982046 0.383069 6 C -0.059630 -0.060958 -0.014974 -0.033999 0.383069 5.082750 7 C -0.063130 0.384309 -0.035495 -0.022976 -0.065721 0.347054 8 H -0.002865 -0.036586 0.005284 -0.000222 0.002282 -0.031469 9 H 0.005786 -0.028370 -0.014457 0.001405 0.001095 -0.025094 10 H -0.002403 0.001149 0.000020 0.004882 -0.032226 0.365581 11 H 0.004956 0.001502 0.000481 -0.010040 -0.030660 0.364737 12 H -0.035352 0.005495 0.005431 -0.036938 0.356957 -0.039874 13 H -0.003525 0.003333 -0.023002 0.346057 -0.027693 0.004998 14 H 0.005288 -0.000945 -0.028319 0.347105 -0.023756 -0.009744 15 H -0.001347 -0.049080 0.365542 -0.058540 0.003595 -0.000152 16 O 0.002344 -0.045691 0.228062 -0.043972 0.001702 0.000988 17 H -0.000303 0.006784 -0.021110 -0.003219 0.000076 -0.000113 18 C -0.040459 0.369773 -0.051903 0.008867 0.004443 0.006617 19 H -0.005968 -0.026980 -0.004853 -0.000079 0.000213 -0.000233 20 H -0.005762 -0.026447 0.005168 -0.000227 0.000221 -0.000012 21 H 0.004867 -0.027485 -0.006133 0.000149 -0.000190 -0.000061 22 C 0.375570 -0.042773 0.005294 0.005572 -0.048018 -0.005564 23 H -0.028595 -0.005513 0.000007 -0.000185 0.005040 0.000082 24 H -0.029108 0.004785 -0.000129 -0.000007 -0.004894 -0.000576 25 H -0.027179 -0.006152 0.000086 0.000054 -0.005336 0.002051 26 C 0.370525 -0.044781 -0.007948 -0.006308 -0.049957 0.005348 27 H -0.028879 0.004616 0.000154 -0.000445 -0.004442 -0.000025 28 H -0.028528 -0.005530 -0.000410 0.000036 0.005050 -0.000177 29 H -0.028397 -0.005492 0.002084 0.002350 -0.005495 0.000075 7 8 9 10 11 12 1 C -0.063130 -0.002865 0.005786 -0.002403 0.004956 -0.035352 2 C 0.384309 -0.036586 -0.028370 0.001149 0.001502 0.005495 3 C -0.035495 0.005284 -0.014457 0.000020 0.000481 0.005431 4 C -0.022976 -0.000222 0.001405 0.004882 -0.010040 -0.036938 5 C -0.065721 0.002282 0.001095 -0.032226 -0.030660 0.356957 6 C 0.347054 -0.031469 -0.025094 0.365581 0.364737 -0.039874 7 C 5.135827 0.364035 0.362985 -0.029634 -0.028416 0.006146 8 H 0.364035 0.612609 -0.035653 -0.012230 0.003828 -0.000180 9 H 0.362985 -0.035653 0.551817 0.003658 -0.006862 -0.000116 10 H -0.029634 -0.012230 0.003658 0.606630 -0.038094 -0.003262 11 H -0.028416 0.003828 -0.006862 -0.038094 0.598856 0.000964 12 H 0.006146 -0.000180 -0.000116 -0.003262 0.000964 0.637892 13 H 0.000140 0.000017 -0.000038 -0.000211 0.000181 -0.003921 14 H 0.000650 0.000017 0.000155 0.000209 0.006614 0.000580 15 H 0.006766 -0.000162 0.000610 0.000021 0.000011 -0.000264 16 O -0.009328 0.000322 0.015270 -0.000006 0.000209 -0.000069 17 H 0.000613 0.000000 -0.000632 0.000000 0.000002 0.000001 18 C -0.056232 -0.004827 0.000656 -0.000135 -0.000119 -0.000213 19 H 0.005283 0.000017 -0.000146 0.000004 0.000004 -0.000001 20 H -0.005213 0.004572 -0.000267 -0.000023 0.000002 0.000000 21 H -0.003590 -0.000383 0.002226 0.000001 -0.000004 0.000004 22 C -0.011146 0.000333 0.000246 0.001360 0.000253 -0.001956 23 H -0.000285 0.000178 -0.000009 -0.000039 -0.000001 -0.000089 24 H 0.000155 -0.000059 -0.000000 0.000329 -0.000014 0.002777 25 H 0.003443 0.002216 -0.000075 0.001593 -0.000042 -0.000122 26 C 0.006463 -0.000046 -0.000150 -0.000022 -0.000158 -0.001824 27 H -0.000143 -0.000000 0.000003 -0.000004 -0.000000 0.002383 28 H 0.000018 -0.000004 -0.000002 -0.000000 0.000004 -0.000088 29 H 0.000050 0.000000 -0.000001 -0.000001 -0.000001 -0.000143 13 14 15 16 17 18 1 C -0.003525 0.005288 -0.001347 0.002344 -0.000303 -0.040459 2 C 0.003333 -0.000945 -0.049080 -0.045691 0.006784 0.369773 3 C -0.023002 -0.028319 0.365542 0.228062 -0.021110 -0.051903 4 C 0.346057 0.347105 -0.058540 -0.043972 -0.003219 0.008867 5 C -0.027693 -0.023756 0.003595 0.001702 0.000076 0.004443 6 C 0.004998 -0.009744 -0.000152 0.000988 -0.000113 0.006617 7 C 0.000140 0.000650 0.006766 -0.009328 0.000613 -0.056232 8 H 0.000017 0.000017 -0.000162 0.000322 0.000000 -0.004827 9 H -0.000038 0.000155 0.000610 0.015270 -0.000632 0.000656 10 H -0.000211 0.000209 0.000021 -0.000006 0.000000 -0.000135 11 H 0.000181 0.006614 0.000011 0.000209 0.000002 -0.000119 12 H -0.003921 0.000580 -0.000264 -0.000069 0.000001 -0.000213 13 H 0.609027 -0.034450 -0.008895 0.002709 0.000249 -0.000186 14 H -0.034450 0.594123 0.005079 0.002085 0.001697 -0.000169 15 H -0.008895 0.005079 0.672952 -0.041712 -0.004901 -0.009253 16 O 0.002709 0.002085 -0.041712 8.290169 0.229668 0.000785 17 H 0.000249 0.001697 -0.004901 0.229668 0.402454 -0.000104 18 C -0.000186 -0.000169 -0.009253 0.000785 -0.000104 5.162026 19 H -0.000015 0.000003 0.005259 -0.000158 -0.000009 0.361358 20 H 0.000004 0.000004 -0.000061 -0.000034 0.000010 0.364779 21 H -0.000006 -0.000005 -0.000040 0.006031 -0.000316 0.368978 22 C -0.000023 -0.000170 -0.000153 -0.000045 0.000003 -0.002908 23 H 0.000001 0.000004 -0.000005 -0.000000 0.000000 0.001857 24 H -0.000011 -0.000000 0.000001 0.000000 -0.000000 0.000007 25 H -0.000001 -0.000001 -0.000002 -0.000000 0.000000 -0.000191 26 C 0.000820 0.000263 0.001286 0.000135 0.000008 -0.003726 27 H 0.000207 -0.000008 -0.000020 -0.000001 -0.000001 -0.000004 28 H -0.000045 -0.000000 0.000347 -0.000004 0.000000 0.001642 29 H 0.002287 -0.000060 0.002621 -0.000019 0.000006 -0.000072 19 20 21 22 23 24 1 C -0.005968 -0.005762 0.004867 0.375570 -0.028595 -0.029108 2 C -0.026980 -0.026447 -0.027485 -0.042773 -0.005513 0.004785 3 C -0.004853 0.005168 -0.006133 0.005294 0.000007 -0.000129 4 C -0.000079 -0.000227 0.000149 0.005572 -0.000185 -0.000007 5 C 0.000213 0.000221 -0.000190 -0.048018 0.005040 -0.004894 6 C -0.000233 -0.000012 -0.000061 -0.005564 0.000082 -0.000576 7 C 0.005283 -0.005213 -0.003590 -0.011146 -0.000285 0.000155 8 H 0.000017 0.004572 -0.000383 0.000333 0.000178 -0.000059 9 H -0.000146 -0.000267 0.002226 0.000246 -0.000009 -0.000000 10 H 0.000004 -0.000023 0.000001 0.001360 -0.000039 0.000329 11 H 0.000004 0.000002 -0.000004 0.000253 -0.000001 -0.000014 12 H -0.000001 0.000000 0.000004 -0.001956 -0.000089 0.002777 13 H -0.000015 0.000004 -0.000006 -0.000023 0.000001 -0.000011 14 H 0.000003 0.000004 -0.000005 -0.000170 0.000004 -0.000000 15 H 0.005259 -0.000061 -0.000040 -0.000153 -0.000005 0.000001 16 O -0.000158 -0.000034 0.006031 -0.000045 -0.000000 0.000000 17 H -0.000009 0.000010 -0.000316 0.000003 0.000000 -0.000000 18 C 0.361358 0.364779 0.368978 -0.002908 0.001857 0.000007 19 H 0.589689 -0.031547 -0.030910 -0.000198 0.000163 -0.000014 20 H -0.031547 0.583193 -0.031338 0.002032 0.002053 -0.000066 21 H -0.030910 -0.031338 0.558257 -0.000030 -0.000064 0.000002 22 C -0.000198 0.002032 -0.000030 5.160997 0.366600 0.366801 23 H 0.000163 0.002053 -0.000064 0.366600 0.581358 -0.032735 24 H -0.000014 -0.000066 0.000002 0.366801 -0.032735 0.584738 25 H 0.000025 0.000200 -0.000018 0.367221 -0.030459 -0.030462 26 C 0.001930 -0.000118 -0.000026 -0.068260 -0.005355 -0.004710 27 H -0.000073 -0.000015 0.000002 -0.005128 -0.000352 0.004834 28 H 0.002788 0.000123 -0.000090 -0.004881 0.004779 -0.000325 29 H 0.000028 0.000011 -0.000012 0.005639 0.000001 -0.000035 25 26 27 28 29 1 C -0.027179 0.370525 -0.028879 -0.028528 -0.028397 2 C -0.006152 -0.044781 0.004616 -0.005530 -0.005492 3 C 0.000086 -0.007948 0.000154 -0.000410 0.002084 4 C 0.000054 -0.006308 -0.000445 0.000036 0.002350 5 C -0.005336 -0.049957 -0.004442 0.005050 -0.005495 6 C 0.002051 0.005348 -0.000025 -0.000177 0.000075 7 C 0.003443 0.006463 -0.000143 0.000018 0.000050 8 H 0.002216 -0.000046 -0.000000 -0.000004 0.000000 9 H -0.000075 -0.000150 0.000003 -0.000002 -0.000001 10 H 0.001593 -0.000022 -0.000004 -0.000000 -0.000001 11 H -0.000042 -0.000158 -0.000000 0.000004 -0.000001 12 H -0.000122 -0.001824 0.002383 -0.000088 -0.000143 13 H -0.000001 0.000820 0.000207 -0.000045 0.002287 14 H -0.000001 0.000263 -0.000008 -0.000000 -0.000060 15 H -0.000002 0.001286 -0.000020 0.000347 0.002621 16 O -0.000000 0.000135 -0.000001 -0.000004 -0.000019 17 H 0.000000 0.000008 -0.000001 0.000000 0.000006 18 C -0.000191 -0.003726 -0.000004 0.001642 -0.000072 19 H 0.000025 0.001930 -0.000073 0.002788 0.000028 20 H 0.000200 -0.000118 -0.000015 0.000123 0.000011 21 H -0.000018 -0.000026 0.000002 -0.000090 -0.000012 22 C 0.367221 -0.068260 -0.005128 -0.004881 0.005639 23 H -0.030459 -0.005355 -0.000352 0.004779 0.000001 24 H -0.030462 -0.004710 0.004834 -0.000325 -0.000035 25 H 0.569872 0.005642 -0.000013 -0.000026 -0.000196 26 C 0.005642 5.172275 0.366380 0.366644 0.365312 27 H -0.000013 0.366380 0.583716 -0.032459 -0.030526 28 H -0.000026 0.366644 -0.032459 0.578740 -0.030972 29 H -0.000196 0.365312 -0.030526 -0.030972 0.578595 Mulliken charges: 1 1 C 0.096593 2 C 0.081351 3 C 0.134474 4 C -0.306572 5 C -0.093742 6 C -0.280697 7 C -0.292625 8 H 0.128975 9 H 0.165959 10 H 0.132856 11 H 0.131810 12 H 0.105782 13 H 0.131992 14 H 0.133752 15 H 0.110496 16 O -0.639440 17 H 0.389136 18 C -0.481284 19 H 0.134421 20 H 0.138761 21 H 0.160183 22 C -0.466667 23 H 0.141565 24 H 0.138716 25 H 0.147873 26 C -0.469641 27 H 0.140241 28 H 0.143370 29 H 0.142363 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096593 2 C 0.081351 3 C 0.244970 4 C -0.040827 5 C 0.012040 6 C -0.016031 7 C 0.002309 16 O -0.250304 18 C -0.047919 22 C -0.038514 26 C -0.043668 APT charges: 1 1 C 0.078480 2 C 0.046230 3 C 0.466546 4 C 0.001275 5 C 0.085699 6 C 0.079707 7 C 0.041433 8 H -0.041906 9 H -0.001131 10 H -0.047809 11 H -0.048883 12 H -0.068418 13 H -0.048124 14 H -0.038352 15 H -0.094924 16 O -0.578910 17 H 0.225206 18 C 0.058351 19 H -0.030645 20 H -0.027414 21 H -0.007419 22 C 0.047159 23 H -0.027185 24 H -0.030567 25 H -0.010391 26 C 0.046763 27 H -0.030910 28 H -0.026599 29 H -0.017264 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.078480 2 C 0.046230 3 C 0.371621 4 C -0.085201 5 C 0.017281 6 C -0.016985 7 C -0.001603 16 O -0.353703 18 C -0.007126 22 C -0.020985 26 C -0.028009 Electronic spatial extent (au): = 1549.3227 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0383 Y= -0.3344 Z= 1.3630 Tot= 1.4039 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.7354 YY= -70.4485 ZZ= -68.3951 XY= 1.1340 XZ= -4.3964 YZ= 0.1763 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1243 YY= -1.5889 ZZ= 0.4646 XY= 1.1340 XZ= -4.3964 YZ= 0.1763 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.4823 YYY= 1.0574 ZZZ= 1.7716 XYY= -2.6970 XXY= -3.8241 XXZ= 14.1943 XZZ= -8.2410 YZZ= 1.1725 YYZ= 0.6536 XYZ= -1.2526 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -807.6617 YYYY= -647.8354 ZZZZ= -557.5735 XXXY= 0.8259 XXXZ= -44.1959 YYYX= -0.1389 YYYZ= 2.2140 ZZZX= -12.3171 ZZZY= -1.5770 XXYY= -250.5116 XXZZ= -226.3761 YYZZ= -200.8445 XXYZ= 0.2742 YYXZ= 0.2762 ZZXY= -4.9688 N-N= 7.138293369193D+02 E-N=-2.511346097715D+03 KE= 4.626376457070D+02 Exact polarizability: 105.806 1.332 99.083 -0.362 -0.105 98.167 Approx polarizability: 147.485 1.046 139.433 0.077 -0.172 142.951 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 --- -11.3725 -0.0007 0.0003 0.0004 7.4253 12.6388 Low frequencies --- 112.3647 186.0796 220.1536 Diagonal vibrational polarizability: 9.3780168 37.9149680 3.5658620 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 -- 112.3576 186.0779 220.1525 Red. masses -- 2.2155 1.2279 1.3218 Frc consts -- 0.0165 0.0251 0.0377 IR Inten -- 0.3473 0.0329 3.6346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 2 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 3 6 0.02 0.01 0.02 0.02 0.00 0.00 -0.01 0.02 -0.01 4 6 -0.04 -0.04 -0.09 -0.00 -0.01 -0.02 -0.01 0.03 0.02 5 6 0.02 -0.02 -0.01 0.01 -0.01 -0.02 0.00 0.01 0.02 6 6 0.12 -0.04 -0.02 0.01 -0.02 -0.01 0.02 -0.01 0.03 7 6 -0.03 -0.07 0.01 0.01 -0.02 -0.01 -0.02 -0.02 0.02 8 1 -0.13 -0.04 -0.05 0.02 -0.02 -0.00 -0.05 -0.03 0.00 9 1 -0.05 -0.16 0.10 0.01 -0.02 -0.02 -0.02 -0.05 0.05 10 1 0.20 0.09 0.01 0.00 -0.03 -0.02 0.04 0.02 0.04 11 1 0.22 -0.13 -0.09 0.01 -0.02 -0.00 0.04 -0.04 0.02 12 1 0.02 0.00 0.04 0.01 -0.01 -0.01 -0.00 0.02 0.05 13 1 -0.15 -0.16 -0.08 -0.01 -0.04 -0.02 -0.01 0.05 0.02 14 1 -0.04 0.01 -0.23 -0.01 0.00 -0.05 -0.00 0.02 0.03 15 1 0.15 -0.04 0.05 0.06 -0.01 0.01 -0.06 0.03 -0.02 16 8 -0.01 0.16 0.12 0.00 0.06 0.04 0.01 -0.01 -0.08 17 1 0.02 0.17 0.15 0.01 0.11 0.07 -0.03 0.16 -0.08 18 6 -0.02 -0.04 -0.09 -0.02 -0.02 -0.03 -0.02 0.00 0.00 19 1 -0.02 0.01 -0.12 0.08 -0.01 -0.06 0.45 -0.02 -0.09 20 1 -0.02 -0.08 -0.10 -0.11 -0.03 -0.12 -0.34 -0.05 -0.35 21 1 -0.02 -0.07 -0.11 -0.07 -0.02 0.07 -0.17 0.07 0.45 22 6 -0.00 0.06 0.03 0.00 0.06 0.02 -0.03 0.06 -0.03 23 1 0.09 0.03 0.25 -0.30 0.16 -0.30 0.04 0.04 0.14 24 1 -0.06 -0.10 -0.11 0.17 0.44 0.24 -0.05 -0.07 -0.19 25 1 -0.04 0.31 -0.04 0.13 -0.32 0.11 -0.10 0.26 -0.08 26 6 -0.04 -0.02 0.03 -0.02 -0.04 0.02 0.05 -0.08 0.03 27 1 0.14 0.16 -0.10 -0.22 -0.25 0.15 -0.01 -0.18 -0.01 28 1 -0.32 0.07 0.11 0.27 -0.13 0.01 0.14 -0.10 0.08 29 1 0.03 -0.32 0.09 -0.12 0.21 -0.07 0.04 -0.04 0.02 4 5 6 A A A Frequencies -- 222.1224 227.5883 232.9184 Red. masses -- 1.3971 1.7060 2.0429 Frc consts -- 0.0406 0.0521 0.0653 IR Inten -- 1.8075 0.3296 1.5444 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.01 2 6 0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 0.01 -0.04 3 6 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.03 0.00 0.01 4 6 -0.02 -0.03 -0.02 0.00 0.02 0.02 0.05 0.00 0.01 5 6 -0.00 -0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.06 6 6 -0.01 -0.01 0.00 -0.06 -0.02 0.02 -0.06 0.03 -0.05 7 6 0.04 0.00 -0.01 -0.02 -0.01 0.01 -0.03 0.04 -0.04 8 1 0.09 -0.00 0.02 -0.02 -0.03 0.01 -0.02 0.03 -0.03 9 1 0.05 0.02 -0.06 -0.02 0.02 0.02 -0.03 0.07 -0.04 10 1 -0.03 -0.05 -0.00 -0.09 -0.05 -0.00 -0.09 0.01 -0.08 11 1 -0.04 0.02 0.01 -0.08 0.01 0.05 -0.08 0.05 -0.02 12 1 -0.01 -0.03 0.00 -0.02 -0.03 -0.01 0.02 -0.01 -0.11 13 1 -0.06 -0.05 -0.01 0.02 0.03 0.02 0.12 0.01 -0.00 14 1 -0.02 -0.02 -0.05 -0.00 0.02 0.05 0.03 0.01 0.05 15 1 0.03 -0.04 0.01 -0.03 0.03 -0.01 0.05 0.02 -0.00 16 8 0.03 0.05 -0.03 -0.00 -0.05 -0.02 -0.01 -0.08 0.11 17 1 -0.01 0.21 -0.01 -0.00 -0.16 -0.05 0.06 -0.22 0.14 18 6 -0.05 0.00 0.09 0.17 -0.02 -0.02 0.07 0.01 -0.08 19 1 0.19 -0.07 0.08 0.21 -0.02 -0.03 0.48 0.02 -0.19 20 1 -0.26 0.06 -0.10 0.22 -0.13 -0.00 -0.18 -0.12 -0.38 21 1 -0.16 0.02 0.38 0.23 0.10 -0.07 -0.04 0.11 0.26 22 6 0.01 -0.06 -0.01 -0.05 0.14 -0.03 0.07 -0.05 0.11 23 1 -0.10 -0.03 -0.21 -0.28 0.22 -0.15 0.18 -0.08 0.18 24 1 0.07 0.11 0.13 0.10 0.36 0.01 -0.03 -0.15 0.16 25 1 0.06 -0.29 0.06 -0.02 -0.01 0.01 0.13 0.01 0.08 26 6 -0.01 0.09 -0.04 -0.02 -0.04 0.02 -0.13 0.05 0.01 27 1 0.22 0.37 -0.13 0.20 0.18 -0.15 -0.14 0.09 0.09 28 1 -0.35 0.20 -0.08 -0.36 0.07 0.11 -0.16 0.05 0.00 29 1 0.08 -0.17 0.04 0.08 -0.39 0.11 -0.17 0.05 -0.04 7 8 9 A A A Frequencies -- 252.8523 269.8492 313.5202 Red. masses -- 2.0698 1.1357 2.6155 Frc consts -- 0.0780 0.0487 0.1515 IR Inten -- 0.5945 91.5767 9.7939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.00 -0.00 -0.01 0.01 -0.02 -0.04 2 6 -0.02 -0.02 0.01 0.00 -0.01 -0.00 0.03 -0.05 -0.02 3 6 -0.04 -0.02 -0.01 0.01 -0.02 -0.00 0.08 -0.01 0.00 4 6 -0.04 -0.04 -0.04 0.03 -0.01 0.02 0.07 -0.01 0.04 5 6 0.01 -0.00 0.02 0.01 -0.01 -0.02 0.02 -0.04 -0.03 6 6 0.10 -0.01 -0.00 -0.03 -0.00 -0.01 -0.12 -0.07 0.01 7 6 -0.05 -0.04 0.01 -0.02 0.00 -0.00 -0.05 -0.06 -0.01 8 1 -0.15 -0.01 -0.04 -0.03 -0.00 -0.01 -0.05 -0.12 -0.03 9 1 -0.07 -0.13 0.10 -0.02 0.01 0.00 -0.06 -0.00 0.02 10 1 0.17 0.10 0.03 -0.04 -0.01 -0.03 -0.20 -0.16 -0.05 11 1 0.19 -0.11 -0.07 -0.03 0.01 0.01 -0.18 -0.02 0.13 12 1 0.01 0.02 0.05 0.02 -0.01 -0.04 0.04 -0.05 -0.06 13 1 -0.09 -0.07 -0.04 0.07 0.01 0.02 0.13 0.05 0.04 14 1 -0.02 -0.04 -0.11 0.01 -0.00 0.06 0.06 -0.04 0.14 15 1 -0.03 -0.05 0.02 -0.01 0.00 -0.02 0.10 -0.01 -0.01 16 8 -0.05 0.01 0.02 0.01 -0.05 -0.01 0.13 0.13 -0.06 17 1 -0.03 -0.07 0.01 -0.04 0.93 0.21 0.07 -0.29 -0.23 18 6 0.17 -0.01 0.12 0.03 -0.01 0.01 -0.04 -0.03 0.10 19 1 0.33 -0.14 0.16 -0.05 -0.02 0.03 -0.14 -0.12 0.18 20 1 0.18 -0.07 0.10 0.10 -0.01 0.08 -0.01 0.11 0.18 21 1 0.21 0.21 0.20 0.06 -0.01 -0.08 -0.04 -0.06 0.08 22 6 -0.05 -0.01 -0.05 0.01 0.03 0.01 0.03 0.11 0.01 23 1 -0.02 -0.02 -0.04 0.02 0.02 0.07 0.07 0.10 0.26 24 1 -0.05 -0.04 -0.10 -0.00 -0.01 -0.02 0.00 -0.02 -0.14 25 1 -0.10 0.03 -0.05 0.01 0.09 -0.01 0.01 0.36 -0.07 26 6 -0.03 0.13 -0.06 -0.04 0.01 -0.00 -0.14 0.04 -0.02 27 1 -0.19 0.03 0.12 -0.06 0.01 0.04 -0.22 0.02 0.15 28 1 0.19 0.05 -0.21 -0.03 0.01 -0.01 -0.07 0.01 -0.06 29 1 -0.11 0.43 -0.13 -0.07 0.04 -0.03 -0.23 0.15 -0.12 10 11 12 A A A Frequencies -- 335.4272 358.8435 391.5877 Red. masses -- 2.3961 2.1552 2.6808 Frc consts -- 0.1588 0.1635 0.2422 IR Inten -- 4.3780 0.6715 0.8655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.03 0.00 0.02 -0.06 0.03 -0.01 -0.01 2 6 -0.01 -0.02 -0.08 -0.01 0.02 -0.09 -0.02 -0.03 -0.02 3 6 -0.01 0.01 -0.06 0.01 0.07 -0.05 -0.06 -0.02 -0.04 4 6 -0.02 0.05 0.02 0.04 0.12 0.02 -0.05 -0.01 -0.04 5 6 -0.02 0.00 0.03 0.02 0.05 -0.00 -0.03 -0.02 -0.02 6 6 -0.01 -0.06 0.03 0.07 -0.03 0.01 -0.09 -0.03 -0.00 7 6 0.20 -0.03 -0.12 -0.11 -0.08 -0.03 -0.08 -0.04 -0.01 8 1 0.45 -0.10 0.02 -0.27 -0.11 -0.16 -0.10 -0.07 -0.03 9 1 0.28 0.04 -0.41 -0.16 -0.21 0.15 -0.09 -0.01 0.03 10 1 -0.04 -0.25 0.10 0.15 0.09 0.05 -0.11 -0.04 -0.04 11 1 -0.13 0.06 0.08 0.19 -0.15 -0.02 -0.09 -0.03 0.05 12 1 -0.03 0.02 0.07 0.02 0.08 0.06 -0.07 -0.05 -0.02 13 1 -0.03 0.11 0.02 0.08 0.17 0.01 -0.07 0.01 -0.03 14 1 -0.02 0.04 0.05 0.03 0.10 0.09 -0.03 -0.03 -0.05 15 1 0.10 0.06 -0.10 0.02 0.14 -0.11 -0.04 -0.03 -0.03 16 8 -0.10 -0.01 0.12 -0.03 -0.03 0.01 -0.09 0.01 -0.01 17 1 0.03 0.00 0.24 0.03 -0.03 0.06 -0.06 -0.01 0.02 18 6 0.01 0.01 0.07 -0.02 0.07 0.10 0.00 -0.03 0.02 19 1 0.03 -0.13 0.16 -0.08 -0.12 0.24 0.01 -0.08 0.06 20 1 -0.00 0.12 0.10 0.02 0.24 0.20 0.02 -0.01 0.05 21 1 0.00 0.09 0.15 -0.00 0.13 0.13 0.02 0.02 0.03 22 6 -0.03 0.06 -0.03 0.07 -0.05 0.02 0.16 0.10 0.16 23 1 0.02 0.05 0.13 0.05 -0.05 -0.10 0.11 0.13 0.35 24 1 -0.05 -0.04 -0.14 0.05 0.03 0.19 0.12 0.12 0.27 25 1 -0.04 0.23 -0.08 0.17 -0.21 0.05 0.39 0.19 0.09 26 6 -0.01 -0.03 -0.02 -0.05 -0.10 -0.01 0.20 0.04 -0.07 27 1 -0.03 -0.08 -0.05 -0.01 -0.09 -0.09 0.24 0.04 -0.18 28 1 0.03 -0.04 0.01 -0.15 -0.06 0.17 0.24 0.02 -0.21 29 1 -0.00 -0.03 -0.02 -0.05 -0.30 -0.01 0.31 0.13 0.07 13 14 15 A A A Frequencies -- 430.8143 458.9579 497.5946 Red. masses -- 2.0465 2.6073 3.2578 Frc consts -- 0.2238 0.3236 0.4753 IR Inten -- 0.3183 3.5385 0.1509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.01 -0.04 0.07 -0.01 0.09 -0.05 -0.12 2 6 -0.01 -0.05 0.01 -0.10 -0.02 0.01 -0.00 -0.00 0.11 3 6 -0.00 0.03 0.03 -0.11 -0.08 -0.01 -0.10 0.01 0.09 4 6 0.01 0.07 0.13 0.15 -0.07 0.07 -0.05 0.01 0.05 5 6 -0.10 -0.07 -0.03 0.11 0.05 -0.04 0.00 -0.00 0.04 6 6 0.10 0.04 -0.12 0.02 0.01 -0.01 0.03 0.03 0.06 7 6 0.03 0.03 -0.04 0.01 -0.00 -0.02 0.05 0.05 0.12 8 1 0.01 0.13 -0.01 0.08 0.04 0.05 0.17 0.10 0.22 9 1 0.03 -0.01 -0.04 0.03 -0.02 -0.13 0.09 0.08 -0.02 10 1 0.28 0.22 0.03 -0.06 -0.05 -0.07 0.08 0.09 0.08 11 1 0.22 -0.06 -0.38 -0.02 0.03 0.11 0.05 0.02 -0.04 12 1 -0.16 -0.13 -0.05 0.22 0.11 -0.08 -0.04 -0.02 0.07 13 1 0.29 0.24 0.10 0.36 0.18 0.05 -0.10 -0.05 0.05 14 1 -0.08 0.04 0.45 0.27 -0.30 0.36 -0.01 -0.00 -0.03 15 1 -0.00 0.10 -0.02 -0.10 -0.14 0.03 -0.21 -0.01 0.11 16 8 0.02 0.02 -0.00 -0.11 0.16 -0.04 -0.09 0.02 -0.02 17 1 -0.01 -0.03 -0.04 -0.17 0.04 -0.13 -0.14 -0.01 -0.07 18 6 -0.02 -0.07 0.00 0.03 -0.04 -0.01 -0.00 -0.04 -0.00 19 1 -0.03 -0.04 -0.01 0.12 -0.05 -0.02 -0.00 0.09 -0.08 20 1 -0.04 -0.06 -0.01 0.08 -0.18 -0.01 -0.00 -0.14 -0.04 21 1 -0.03 -0.11 0.01 0.09 0.11 -0.03 -0.00 -0.09 -0.06 22 6 -0.04 0.02 0.04 -0.02 -0.04 0.02 0.22 0.03 -0.12 23 1 -0.15 0.06 0.12 0.10 -0.09 -0.06 0.17 0.05 -0.01 24 1 0.01 0.09 0.04 -0.11 -0.10 0.12 0.20 0.05 -0.06 25 1 0.04 0.07 0.02 -0.00 -0.14 0.05 0.35 0.07 -0.16 26 6 0.01 0.01 -0.05 0.01 -0.03 0.02 -0.12 -0.07 -0.15 27 1 0.06 0.08 -0.05 0.05 -0.06 -0.10 -0.17 -0.01 0.05 28 1 -0.02 0.01 -0.20 -0.00 -0.02 0.12 -0.20 -0.04 -0.05 29 1 0.07 0.09 0.02 0.06 -0.12 0.07 -0.28 -0.14 -0.34 16 17 18 A A A Frequencies -- 524.0216 580.9556 596.0694 Red. masses -- 2.9468 4.0455 3.3434 Frc consts -- 0.4768 0.8045 0.6999 IR Inten -- 3.9219 0.8139 0.4134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 0.07 -0.10 0.03 0.05 -0.01 0.01 -0.10 0.01 2 6 -0.10 0.04 -0.01 0.01 -0.10 -0.13 0.08 0.10 -0.07 3 6 0.04 -0.03 0.11 0.04 -0.13 -0.08 0.01 -0.12 -0.11 4 6 -0.03 -0.08 0.05 -0.09 -0.08 0.13 0.01 -0.16 0.08 5 6 -0.03 0.05 0.03 -0.05 0.11 0.15 -0.03 -0.12 0.09 6 6 0.03 -0.01 0.05 -0.03 0.23 0.08 0.01 0.02 0.08 7 6 0.02 -0.01 -0.02 -0.07 0.10 -0.16 -0.00 0.03 0.01 8 1 0.18 -0.01 0.10 -0.15 0.05 -0.24 -0.16 -0.11 -0.16 9 1 0.07 -0.04 -0.23 -0.11 0.09 -0.02 -0.06 -0.01 0.20 10 1 0.09 0.03 0.12 0.10 0.29 0.23 0.09 0.10 0.15 11 1 0.07 -0.04 0.00 0.08 0.13 -0.02 0.05 -0.02 -0.07 12 1 0.11 0.17 0.05 -0.01 0.05 -0.02 0.00 -0.14 0.00 13 1 -0.11 -0.23 0.05 -0.30 -0.04 0.17 0.06 0.10 0.09 14 1 -0.04 -0.01 -0.12 0.02 -0.15 -0.03 0.05 -0.28 0.27 15 1 0.05 -0.05 0.13 0.21 -0.05 -0.16 0.05 -0.20 -0.05 16 8 0.16 -0.02 -0.01 0.04 0.02 0.02 -0.05 0.04 0.01 17 1 0.02 0.06 -0.13 0.07 -0.02 0.03 0.02 -0.00 0.07 18 6 0.02 0.07 -0.02 0.01 -0.18 0.01 0.01 0.28 -0.07 19 1 0.09 0.05 -0.02 0.03 -0.27 0.06 -0.04 0.31 -0.08 20 1 0.09 -0.06 0.01 0.02 -0.15 0.03 -0.04 0.36 -0.09 21 1 0.08 0.22 -0.06 0.02 -0.11 0.03 -0.03 0.18 -0.05 22 6 -0.06 0.01 0.09 0.07 0.01 -0.06 -0.00 0.00 0.01 23 1 0.01 -0.01 0.17 0.04 0.02 -0.09 -0.17 0.06 0.09 24 1 -0.19 -0.01 0.33 0.10 0.04 -0.07 0.11 0.09 -0.08 25 1 0.21 -0.02 0.06 0.04 -0.00 -0.05 0.01 0.10 -0.02 26 6 -0.02 -0.06 -0.18 0.01 -0.00 0.04 -0.01 -0.03 -0.05 27 1 -0.01 -0.19 -0.38 -0.04 -0.11 -0.01 0.00 0.05 0.03 28 1 0.08 -0.09 -0.10 0.05 -0.00 0.23 -0.06 -0.02 -0.15 29 1 0.10 -0.09 -0.05 -0.02 -0.11 0.00 -0.03 0.03 -0.06 19 20 21 A A A Frequencies -- 647.9566 750.6570 777.6567 Red. masses -- 3.5027 2.5545 2.1843 Frc consts -- 0.8664 0.8481 0.7783 IR Inten -- 1.5345 0.6049 4.2133 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.10 -0.00 -0.06 0.18 -0.05 0.02 -0.02 0.01 2 6 -0.08 0.03 -0.01 0.17 0.01 0.04 0.13 -0.01 -0.00 3 6 -0.04 -0.04 0.14 0.02 -0.07 -0.06 -0.06 0.04 0.14 4 6 -0.09 -0.07 0.10 -0.08 -0.03 0.00 -0.02 -0.03 0.12 5 6 -0.13 -0.01 -0.05 -0.11 0.03 -0.05 0.06 0.07 0.00 6 6 -0.01 -0.10 -0.10 -0.01 -0.07 -0.05 0.03 -0.01 -0.08 7 6 -0.01 -0.10 -0.11 0.09 -0.01 0.11 0.04 -0.02 -0.14 8 1 0.08 -0.08 -0.04 -0.19 -0.02 -0.09 -0.29 0.03 -0.34 9 1 0.02 -0.12 -0.24 -0.00 0.04 0.47 -0.07 -0.13 0.23 10 1 0.10 -0.06 0.03 0.01 -0.12 0.01 -0.11 -0.31 -0.09 11 1 0.05 -0.17 -0.19 -0.08 0.02 -0.12 -0.15 0.16 0.11 12 1 -0.15 -0.04 -0.06 -0.04 0.14 0.03 0.13 0.11 -0.03 13 1 0.07 -0.13 0.07 0.14 0.20 -0.02 -0.16 -0.33 0.12 14 1 -0.14 -0.05 0.17 -0.09 -0.12 0.30 0.01 0.04 -0.18 15 1 -0.06 -0.05 0.16 0.03 -0.12 -0.03 -0.13 0.12 0.08 16 8 0.06 -0.00 -0.00 -0.01 -0.00 0.02 -0.06 0.00 -0.02 17 1 -0.10 0.04 -0.14 0.08 -0.02 0.10 -0.18 0.01 -0.13 18 6 -0.00 0.12 -0.02 0.03 -0.05 0.02 0.03 0.01 -0.00 19 1 0.08 0.06 -0.00 -0.04 0.03 -0.01 -0.08 0.08 -0.01 20 1 0.08 0.02 0.02 -0.05 0.04 -0.03 -0.07 0.19 -0.05 21 1 0.07 0.31 -0.05 -0.04 -0.26 0.05 -0.06 -0.22 0.04 22 6 0.15 0.02 -0.11 -0.01 0.04 -0.01 -0.04 -0.01 0.05 23 1 0.24 -0.01 -0.22 0.21 -0.04 -0.11 -0.10 0.01 0.05 24 1 0.12 -0.03 -0.13 -0.18 -0.07 0.17 0.01 0.02 -0.01 25 1 0.06 -0.04 -0.08 0.04 -0.09 0.02 -0.11 0.02 0.05 26 6 0.05 0.08 0.18 -0.02 0.02 -0.03 -0.00 -0.02 -0.05 27 1 0.01 0.04 0.19 -0.05 -0.15 -0.21 -0.00 0.00 -0.02 28 1 0.05 0.09 0.32 0.07 0.01 0.20 -0.02 -0.02 -0.08 29 1 -0.01 0.00 0.12 0.02 -0.10 0.00 -0.02 -0.01 -0.07 22 23 24 A A A Frequencies -- 841.1746 849.0315 895.6494 Red. masses -- 2.3421 1.5266 2.2296 Frc consts -- 0.9764 0.6484 1.0538 IR Inten -- 5.1846 1.2963 0.2038 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.03 0.01 0.01 -0.01 -0.03 0.01 -0.01 2 6 0.01 0.02 0.04 0.11 0.00 -0.00 -0.03 -0.00 -0.09 3 6 -0.05 -0.09 0.05 -0.00 0.02 0.04 0.00 0.10 0.05 4 6 -0.00 0.05 -0.14 0.07 -0.03 -0.01 0.07 -0.08 -0.01 5 6 -0.11 0.17 -0.06 -0.05 0.06 -0.04 -0.08 -0.07 -0.08 6 6 0.03 0.06 0.09 -0.08 0.00 0.05 0.01 0.15 0.10 7 6 0.02 -0.06 -0.07 -0.04 -0.05 -0.01 0.10 -0.06 0.10 8 1 -0.10 -0.07 -0.16 0.27 -0.28 0.09 -0.11 -0.06 -0.05 9 1 -0.01 -0.21 0.03 0.03 0.25 -0.23 0.06 -0.30 0.25 10 1 0.02 -0.17 0.22 0.19 0.41 0.18 -0.02 -0.04 0.17 11 1 -0.03 0.10 0.27 0.27 -0.35 -0.13 -0.13 0.31 0.03 12 1 -0.29 0.06 0.00 -0.01 0.03 -0.14 -0.14 -0.22 -0.29 13 1 0.34 0.22 -0.19 0.07 -0.19 -0.02 0.21 -0.32 -0.05 14 1 0.10 -0.17 0.18 0.10 -0.02 -0.13 -0.04 0.06 -0.07 15 1 -0.06 -0.25 0.18 -0.07 0.01 0.05 0.01 0.17 -0.02 16 8 0.06 -0.01 0.03 -0.05 0.00 -0.01 -0.03 -0.00 -0.02 17 1 -0.04 0.04 -0.06 -0.05 -0.00 -0.02 -0.08 0.01 -0.07 18 6 0.00 -0.00 0.02 0.04 -0.01 0.00 -0.02 -0.03 -0.05 19 1 0.01 0.12 -0.06 -0.09 0.01 0.02 0.01 -0.33 0.14 20 1 -0.01 -0.09 -0.02 -0.06 0.20 -0.03 0.04 0.15 0.07 21 1 0.01 -0.05 -0.03 -0.06 -0.24 0.07 0.00 0.17 0.07 22 6 0.01 -0.02 0.01 -0.04 -0.01 0.02 0.01 0.01 -0.02 23 1 -0.15 0.04 0.07 -0.04 -0.00 0.01 0.05 -0.01 -0.03 24 1 0.14 0.06 -0.10 -0.03 -0.00 0.01 -0.01 -0.01 0.01 25 1 -0.04 0.06 -0.01 -0.03 0.00 0.01 0.04 -0.01 -0.02 26 6 -0.00 -0.04 -0.02 0.01 0.01 0.01 -0.01 0.02 0.02 27 1 0.03 0.10 0.11 0.00 0.00 0.01 0.00 -0.03 -0.06 28 1 -0.10 -0.02 -0.18 0.00 0.01 0.01 0.05 0.00 0.04 29 1 -0.03 0.05 -0.05 -0.00 -0.00 -0.00 0.05 0.01 0.08 25 26 27 A A A Frequencies -- 931.8022 951.4921 958.6871 Red. masses -- 2.4760 1.9228 1.7787 Frc consts -- 1.2666 1.0257 0.9632 IR Inten -- 0.4683 3.1686 12.5652 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.03 0.13 0.07 0.04 0.06 0.04 0.03 2 6 -0.01 -0.03 -0.06 -0.02 0.00 0.07 0.02 -0.03 -0.09 3 6 -0.00 -0.04 -0.04 0.03 -0.03 -0.04 -0.06 -0.04 0.10 4 6 -0.11 -0.02 0.09 0.01 0.03 0.03 -0.03 0.04 -0.07 5 6 0.02 0.18 -0.07 -0.00 -0.05 -0.01 0.03 -0.07 0.05 6 6 -0.03 0.02 -0.10 -0.04 0.07 -0.02 0.02 -0.01 -0.00 7 6 0.04 -0.08 0.17 0.02 -0.10 -0.03 -0.03 0.05 0.01 8 1 0.14 -0.08 0.24 0.01 -0.14 -0.05 0.06 0.03 0.06 9 1 0.08 0.04 0.04 0.02 -0.17 -0.05 -0.01 0.16 -0.07 10 1 -0.07 0.15 -0.23 0.01 0.09 0.05 -0.06 0.05 -0.14 11 1 0.03 -0.03 -0.03 0.00 0.04 -0.10 0.02 -0.01 0.03 12 1 0.18 0.28 -0.13 -0.16 -0.28 -0.20 -0.17 -0.16 0.21 13 1 -0.12 0.03 0.09 -0.15 -0.00 0.05 0.11 0.17 -0.08 14 1 -0.02 -0.10 0.06 -0.01 0.09 -0.08 -0.03 -0.04 0.15 15 1 0.07 0.03 -0.09 0.00 -0.01 -0.05 -0.08 -0.13 0.18 16 8 0.02 -0.00 0.01 -0.02 0.01 -0.01 0.03 -0.01 0.02 17 1 0.05 -0.00 0.03 0.07 -0.02 0.06 -0.18 0.04 -0.16 18 6 -0.03 0.02 -0.06 -0.04 0.02 0.04 0.02 -0.01 -0.08 19 1 0.05 -0.32 0.14 0.09 0.18 -0.09 -0.05 -0.34 0.15 20 1 0.07 0.16 0.08 0.04 -0.29 0.01 0.01 0.37 0.04 21 1 0.03 0.32 0.05 0.06 0.13 -0.10 -0.03 0.06 0.12 22 6 -0.01 -0.04 0.04 -0.05 0.05 0.08 -0.01 0.02 0.07 23 1 -0.20 0.03 0.05 0.16 -0.04 -0.16 0.03 -0.00 -0.13 24 1 0.17 0.06 -0.16 -0.13 -0.10 0.02 0.05 -0.04 -0.14 25 1 -0.15 0.07 0.04 -0.32 -0.12 0.18 -0.32 -0.04 0.14 26 6 0.02 -0.05 -0.02 0.04 -0.01 -0.10 -0.01 0.02 -0.07 27 1 0.05 0.13 0.17 -0.07 -0.02 0.11 -0.07 -0.14 -0.17 28 1 -0.10 -0.02 -0.19 -0.06 0.03 0.12 0.07 0.01 0.19 29 1 -0.06 0.05 -0.10 -0.20 -0.18 -0.37 -0.02 -0.14 -0.09 28 29 30 A A A Frequencies -- 962.2233 967.3287 992.5590 Red. masses -- 1.6024 1.7028 2.3972 Frc consts -- 0.8741 0.9388 1.3915 IR Inten -- 1.3799 0.2257 3.8508 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.08 0.00 0.01 0.06 -0.07 -0.03 -0.02 2 6 -0.01 -0.00 -0.03 -0.03 0.01 -0.01 0.01 -0.03 0.01 3 6 -0.00 -0.04 0.02 0.02 -0.02 -0.01 -0.04 -0.13 0.03 4 6 0.07 0.03 -0.01 0.12 0.02 0.01 0.07 0.15 -0.01 5 6 -0.05 0.02 0.04 -0.08 0.04 0.04 0.04 -0.02 0.09 6 6 -0.02 -0.06 -0.02 -0.04 -0.10 -0.02 -0.08 0.11 -0.09 7 6 0.03 0.06 0.02 0.04 0.07 0.01 0.07 -0.13 0.03 8 1 -0.10 0.11 -0.05 -0.13 0.12 -0.09 -0.01 -0.18 -0.03 9 1 -0.01 0.06 0.18 -0.01 0.12 0.21 0.05 -0.19 0.08 10 1 0.07 -0.06 0.10 0.14 -0.04 0.19 -0.05 0.22 -0.10 11 1 -0.05 -0.02 -0.16 -0.01 -0.12 -0.25 -0.11 0.16 -0.35 12 1 -0.11 0.02 0.14 -0.11 0.08 0.15 -0.05 -0.07 0.10 13 1 -0.02 -0.09 -0.01 -0.03 -0.21 0.01 -0.31 0.16 0.04 14 1 0.14 0.01 -0.14 0.20 0.02 -0.26 0.20 0.10 -0.25 15 1 -0.01 -0.04 0.02 0.04 0.01 -0.04 -0.04 -0.23 0.10 16 8 -0.01 0.01 -0.00 -0.02 0.01 -0.01 0.02 0.01 0.02 17 1 -0.06 0.02 -0.05 -0.03 0.01 -0.02 -0.13 0.03 -0.11 18 6 -0.03 -0.01 -0.02 -0.05 -0.01 -0.01 0.03 0.05 -0.01 19 1 0.05 -0.15 0.05 0.09 -0.09 0.02 -0.04 0.07 -0.01 20 1 0.05 -0.02 0.05 0.06 -0.16 0.05 -0.02 0.14 -0.03 21 1 0.03 0.17 0.00 0.05 0.22 -0.04 -0.02 -0.05 0.02 22 6 -0.09 -0.04 -0.00 0.07 0.02 0.04 0.01 -0.00 -0.06 23 1 -0.21 0.01 0.30 0.08 0.01 -0.21 0.03 -0.01 0.04 24 1 -0.12 0.07 0.22 0.17 -0.02 -0.23 -0.05 0.00 0.08 25 1 0.28 0.08 -0.10 -0.32 -0.03 0.12 0.21 0.01 -0.09 26 6 0.09 0.03 0.02 -0.05 -0.04 -0.03 -0.04 0.01 0.04 27 1 -0.04 0.06 0.34 0.04 0.01 -0.16 0.01 -0.05 -0.17 28 1 -0.07 0.10 0.31 0.01 -0.07 -0.26 0.07 -0.03 -0.05 29 1 -0.21 -0.15 -0.31 0.11 0.11 0.15 0.15 0.09 0.25 31 32 33 A A A Frequencies -- 1017.4081 1039.6103 1058.8937 Red. masses -- 1.5627 1.9226 1.8094 Frc consts -- 0.9531 1.2243 1.1953 IR Inten -- 4.1074 8.2047 20.0749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.00 0.01 0.04 -0.01 0.01 0.01 2 6 -0.00 0.00 0.03 -0.02 0.02 0.02 0.01 0.06 -0.01 3 6 0.03 0.06 -0.03 -0.06 0.13 -0.04 -0.10 0.10 0.02 4 6 0.04 -0.06 -0.02 0.03 -0.10 -0.04 -0.04 -0.03 -0.06 5 6 -0.05 0.03 0.07 -0.03 0.02 0.13 0.08 -0.05 0.01 6 6 0.00 0.02 -0.07 -0.03 0.02 -0.07 -0.09 -0.00 0.03 7 6 -0.03 -0.06 0.02 -0.01 -0.05 -0.01 0.10 0.00 -0.04 8 1 0.06 0.04 0.12 0.00 0.05 0.04 -0.12 -0.30 -0.32 9 1 0.02 -0.13 -0.14 0.00 -0.12 -0.08 0.01 0.11 0.27 10 1 -0.06 -0.05 -0.12 -0.03 0.02 -0.07 0.04 0.28 0.04 11 1 -0.09 0.12 -0.05 -0.11 0.12 -0.22 0.06 -0.14 -0.23 12 1 -0.09 0.05 0.16 -0.06 0.08 0.31 0.34 0.11 -0.07 13 1 0.13 -0.09 -0.03 0.10 0.02 -0.04 -0.01 0.21 -0.04 14 1 0.08 -0.11 0.01 0.25 -0.37 0.05 -0.03 -0.13 0.16 15 1 -0.00 0.05 -0.02 -0.09 0.08 0.01 -0.09 0.06 0.05 16 8 -0.02 -0.00 -0.02 0.05 -0.01 0.02 0.06 -0.02 0.03 17 1 0.11 -0.02 0.10 0.11 -0.00 0.07 -0.07 0.03 -0.08 18 6 0.00 0.01 0.03 0.03 -0.02 -0.02 -0.06 -0.04 0.03 19 1 -0.01 0.12 -0.05 -0.08 -0.10 0.05 0.10 -0.01 -0.03 20 1 -0.02 -0.07 -0.02 -0.04 0.19 -0.01 0.05 -0.30 0.05 21 1 0.00 -0.07 -0.03 -0.05 -0.12 0.09 0.05 0.15 -0.08 22 6 0.03 -0.08 0.02 -0.00 0.07 -0.03 0.01 -0.05 0.01 23 1 -0.35 0.06 0.16 0.27 -0.04 -0.11 -0.17 0.02 0.07 24 1 0.32 0.14 -0.22 -0.20 -0.09 0.14 0.16 0.07 -0.10 25 1 -0.04 0.17 -0.05 0.05 -0.12 0.02 -0.01 0.09 -0.03 26 6 -0.02 0.08 -0.04 0.04 -0.07 -0.01 0.00 0.01 -0.01 27 1 -0.13 -0.24 -0.28 0.06 0.16 0.26 -0.02 -0.03 -0.03 28 1 0.16 0.05 0.37 -0.15 -0.02 -0.21 0.02 0.02 0.07 29 1 0.02 -0.20 -0.02 -0.11 0.06 -0.16 -0.01 -0.04 -0.03 34 35 36 A A A Frequencies -- 1091.5310 1115.0286 1136.3711 Red. masses -- 1.7810 1.3222 1.5425 Frc consts -- 1.2502 0.9686 1.1736 IR Inten -- 36.4258 6.7407 28.1148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.00 -0.01 0.04 -0.04 0.01 -0.01 0.06 2 6 0.06 0.02 -0.01 -0.03 0.08 0.02 0.07 0.01 0.12 3 6 0.15 -0.02 0.09 0.07 -0.01 0.02 0.04 0.04 0.00 4 6 -0.02 -0.02 -0.05 0.01 -0.00 -0.02 -0.00 -0.01 -0.01 5 6 -0.00 -0.01 0.07 -0.01 -0.04 0.00 0.01 0.02 0.02 6 6 0.00 0.05 -0.02 -0.02 -0.01 0.02 -0.01 0.00 -0.03 7 6 -0.01 -0.03 -0.02 -0.02 -0.00 -0.01 -0.01 -0.03 -0.06 8 1 0.06 -0.24 -0.07 -0.02 0.18 0.06 -0.02 0.14 0.01 9 1 -0.01 0.12 -0.00 0.01 -0.29 -0.13 -0.03 0.11 0.01 10 1 -0.13 0.16 -0.27 0.10 -0.09 0.24 0.07 -0.12 0.16 11 1 -0.01 0.06 0.01 -0.12 0.14 -0.30 0.08 -0.11 0.16 12 1 0.02 0.20 0.44 0.37 0.22 -0.10 -0.03 -0.16 -0.25 13 1 0.32 -0.08 -0.10 -0.14 0.21 0.02 -0.16 0.19 0.03 14 1 -0.27 0.18 0.18 -0.16 0.16 0.05 0.08 -0.11 0.01 15 1 0.10 -0.04 0.09 -0.10 -0.24 0.20 -0.19 -0.17 0.19 16 8 -0.10 0.00 -0.05 -0.03 0.00 -0.02 -0.02 0.00 -0.02 17 1 -0.05 -0.02 0.00 0.06 -0.02 0.07 0.21 -0.03 0.19 18 6 -0.06 -0.01 0.01 0.04 -0.04 -0.02 -0.06 -0.01 -0.08 19 1 0.12 -0.06 -0.00 -0.08 -0.15 0.07 0.09 -0.36 0.12 20 1 0.08 -0.23 0.07 -0.02 0.16 -0.01 0.12 0.08 0.14 21 1 0.05 0.22 -0.07 -0.05 -0.15 0.09 0.02 0.37 0.06 22 6 -0.01 0.01 -0.02 0.02 -0.02 0.04 -0.02 -0.00 -0.05 23 1 0.03 -0.00 0.02 -0.10 0.02 -0.03 0.02 -0.01 0.10 24 1 -0.06 -0.00 0.06 0.15 0.03 -0.14 -0.09 0.02 0.13 25 1 0.08 -0.01 -0.03 -0.15 0.05 0.05 0.20 -0.00 -0.08 26 6 -0.00 -0.04 0.01 0.02 -0.02 0.01 -0.04 0.01 -0.02 27 1 0.05 0.10 0.10 0.03 0.08 0.14 -0.03 -0.08 -0.18 28 1 -0.08 -0.03 -0.16 -0.06 0.01 -0.04 0.06 -0.02 -0.00 29 1 -0.01 0.09 0.01 -0.04 0.04 -0.06 0.05 -0.02 0.08 37 38 39 A A A Frequencies -- 1165.2780 1176.0891 1202.9756 Red. masses -- 2.0411 2.0966 1.9436 Frc consts -- 1.6329 1.7086 1.6572 IR Inten -- 10.8815 1.4032 1.7139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 0.14 0.04 0.02 -0.14 -0.00 0.03 0.05 2 6 -0.02 0.09 0.04 0.09 0.17 -0.05 -0.12 0.13 -0.06 3 6 -0.07 -0.06 -0.08 -0.05 0.01 -0.03 0.12 0.02 0.05 4 6 0.08 0.02 0.04 0.01 0.01 0.07 -0.02 -0.03 0.01 5 6 -0.05 -0.04 -0.00 -0.04 -0.05 -0.02 0.04 0.05 0.02 6 6 0.04 0.01 -0.02 0.09 0.00 -0.00 -0.02 -0.04 -0.04 7 6 -0.00 -0.00 -0.02 -0.05 0.01 0.03 0.06 0.02 0.02 8 1 0.01 -0.25 -0.12 0.11 -0.33 -0.01 -0.07 -0.08 -0.11 9 1 -0.02 0.15 0.03 0.01 -0.02 -0.19 0.04 -0.07 0.11 10 1 -0.11 0.04 -0.24 -0.10 -0.08 -0.21 -0.04 0.09 -0.15 11 1 0.09 -0.08 0.28 -0.06 0.15 0.06 0.12 -0.23 0.17 12 1 0.01 0.02 0.02 -0.21 -0.12 0.10 -0.38 -0.39 -0.17 13 1 0.04 -0.24 0.03 -0.20 -0.03 0.10 -0.20 0.24 0.05 14 1 -0.27 0.44 -0.10 0.27 -0.21 -0.14 0.13 -0.20 0.04 15 1 -0.20 -0.09 -0.05 -0.28 -0.19 0.15 0.26 -0.08 0.13 16 8 0.04 0.02 0.03 0.02 0.00 0.01 -0.05 -0.01 -0.03 17 1 0.04 -0.01 0.01 0.13 -0.01 0.11 -0.13 0.02 -0.09 18 6 0.02 -0.04 -0.03 -0.05 -0.07 0.03 0.06 -0.05 0.02 19 1 -0.05 -0.17 0.07 0.09 -0.12 0.02 -0.11 0.00 0.02 20 1 -0.00 0.11 0.01 0.05 -0.27 0.06 -0.07 0.01 -0.08 21 1 -0.04 -0.07 0.09 0.03 0.02 -0.06 -0.05 -0.31 0.06 22 6 0.04 -0.04 -0.04 -0.02 -0.01 0.04 -0.00 -0.02 -0.02 23 1 -0.07 0.01 0.06 -0.10 0.01 0.01 -0.04 -0.00 0.07 24 1 0.15 0.09 -0.06 0.02 0.00 -0.04 0.02 0.04 0.03 25 1 0.15 0.09 -0.10 -0.11 0.03 0.04 0.11 0.04 -0.06 26 6 0.04 -0.03 -0.05 -0.02 -0.02 0.06 -0.01 -0.02 -0.02 27 1 -0.01 0.03 0.13 0.08 0.09 -0.02 -0.01 0.01 0.02 28 1 -0.12 0.02 -0.02 0.02 -0.04 -0.13 -0.02 -0.02 -0.06 29 1 -0.13 -0.05 -0.24 0.08 0.14 0.18 -0.00 0.01 -0.01 40 41 42 A A A Frequencies -- 1222.8471 1234.0560 1253.0072 Red. masses -- 1.4785 2.0151 1.8876 Frc consts -- 1.3026 1.8081 1.7461 IR Inten -- 14.2291 2.1564 2.3621 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 -0.05 0.05 0.22 -0.06 0.17 0.01 0.12 2 6 -0.07 0.03 0.05 -0.01 -0.08 0.03 0.02 0.08 -0.05 3 6 -0.01 -0.02 -0.02 -0.04 -0.01 -0.00 -0.04 -0.02 -0.04 4 6 -0.04 0.01 0.03 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 5 6 0.05 0.02 -0.04 0.07 -0.02 0.02 0.03 0.04 -0.00 6 6 -0.06 -0.01 0.04 -0.02 -0.00 0.03 -0.02 -0.04 -0.00 7 6 0.07 0.03 -0.03 0.01 -0.03 -0.03 -0.05 0.04 0.03 8 1 -0.12 0.04 -0.15 -0.04 0.31 0.08 0.02 -0.04 0.04 9 1 0.04 -0.32 0.05 -0.01 0.08 0.05 0.02 -0.33 -0.24 10 1 -0.08 0.29 -0.16 0.00 0.06 0.02 0.08 -0.07 0.16 11 1 0.10 -0.18 0.01 -0.00 -0.01 -0.09 -0.13 0.11 -0.33 12 1 -0.15 0.04 0.31 -0.30 -0.32 0.03 0.03 0.02 -0.01 13 1 0.22 -0.26 -0.02 0.10 -0.07 -0.03 0.15 -0.14 -0.03 14 1 -0.10 0.08 0.01 -0.08 0.03 0.05 -0.26 0.22 0.08 15 1 -0.23 -0.08 0.04 -0.06 0.18 -0.14 -0.00 0.02 -0.07 16 8 0.01 0.02 -0.03 0.01 0.01 -0.00 0.02 -0.00 0.03 17 1 0.38 -0.05 0.31 0.14 -0.02 0.11 -0.21 0.02 -0.18 18 6 0.03 -0.01 -0.03 0.02 0.02 -0.00 -0.01 -0.03 0.01 19 1 -0.06 -0.09 0.05 -0.02 0.06 -0.02 0.01 -0.02 0.01 20 1 -0.01 0.13 -0.01 -0.01 0.10 -0.01 -0.00 -0.09 -0.00 21 1 -0.03 -0.05 0.07 0.01 0.02 0.01 0.00 -0.04 -0.02 22 6 -0.01 0.02 0.02 -0.02 -0.09 0.01 -0.06 -0.00 -0.06 23 1 0.04 -0.00 -0.03 -0.32 0.03 0.19 0.02 -0.03 0.21 24 1 -0.06 -0.05 0.02 0.15 0.14 -0.00 -0.15 0.06 0.23 25 1 -0.06 -0.06 0.05 0.02 0.19 -0.08 0.24 -0.03 -0.09 26 6 -0.02 0.03 0.01 -0.03 -0.09 0.03 -0.07 0.00 -0.02 27 1 -0.02 -0.05 -0.10 0.15 0.16 0.01 0.01 -0.06 -0.27 28 1 0.09 0.00 0.08 -0.09 -0.08 -0.34 0.11 -0.07 -0.13 29 1 0.06 -0.03 0.09 0.02 0.23 0.10 0.07 -0.01 0.12 43 44 45 A A A Frequencies -- 1269.7992 1283.0808 1291.9019 Red. masses -- 1.6443 1.3929 1.5716 Frc consts -- 1.5621 1.3511 1.5455 IR Inten -- 6.4886 17.0542 1.5963 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.08 0.02 0.01 -0.06 -0.07 0.04 0.09 2 6 0.01 0.00 -0.08 0.04 0.04 0.12 0.10 -0.02 -0.10 3 6 -0.04 0.03 -0.04 0.00 -0.01 -0.04 -0.00 0.00 0.02 4 6 0.06 -0.06 -0.02 0.02 -0.02 -0.00 -0.02 0.06 0.01 5 6 -0.04 0.04 0.12 -0.04 -0.03 -0.01 -0.01 -0.03 -0.02 6 6 -0.03 0.02 -0.06 -0.03 0.02 -0.00 -0.03 -0.03 0.05 7 6 0.04 -0.04 0.02 0.01 0.01 -0.03 0.01 0.01 -0.00 8 1 -0.05 0.36 0.13 -0.04 0.16 0.00 -0.05 0.50 0.17 9 1 0.02 0.05 0.09 0.03 -0.36 -0.10 0.04 -0.47 -0.15 10 1 -0.01 0.01 -0.04 -0.07 0.12 -0.12 -0.12 0.26 -0.24 11 1 0.16 -0.23 0.35 0.15 -0.20 0.27 0.06 -0.13 0.04 12 1 0.05 -0.07 -0.24 0.02 0.10 0.17 0.08 0.02 -0.07 13 1 0.01 0.06 -0.01 -0.12 0.09 0.03 0.04 -0.10 -0.01 14 1 -0.37 0.36 0.09 0.03 -0.02 -0.01 0.22 -0.18 -0.06 15 1 -0.26 -0.23 0.18 0.34 0.21 -0.23 -0.10 -0.13 0.13 16 8 0.02 0.00 0.02 -0.00 -0.01 0.04 -0.00 0.00 -0.00 17 1 -0.07 0.00 -0.07 -0.41 0.05 -0.34 0.05 -0.00 0.04 18 6 -0.01 0.00 0.04 -0.01 -0.01 -0.04 -0.03 0.01 0.03 19 1 0.03 0.10 -0.04 0.03 -0.15 0.04 0.11 0.07 -0.05 20 1 -0.03 -0.12 -0.03 0.07 0.07 0.07 0.02 -0.15 0.02 21 1 0.02 -0.04 -0.08 -0.02 0.07 0.07 0.04 0.03 -0.11 22 6 -0.01 0.03 0.02 0.00 -0.01 0.02 0.01 -0.01 -0.02 23 1 0.04 0.00 -0.04 -0.05 0.01 -0.00 0.03 -0.01 0.00 24 1 -0.06 -0.05 0.00 0.01 -0.01 -0.01 0.04 0.04 -0.01 25 1 -0.08 -0.05 0.05 -0.07 0.01 0.02 0.09 0.03 -0.05 26 6 -0.01 -0.00 0.02 -0.01 0.00 0.01 0.03 -0.01 -0.02 27 1 0.03 0.03 -0.01 0.01 0.03 -0.00 -0.01 -0.01 0.05 28 1 0.03 -0.02 -0.01 0.02 -0.01 -0.00 -0.07 0.02 -0.02 29 1 0.04 0.04 0.08 0.03 0.03 0.05 -0.07 -0.02 -0.12 46 47 48 A A A Frequencies -- 1319.0582 1333.3004 1347.5121 Red. masses -- 1.9891 1.5219 1.5097 Frc consts -- 2.0391 1.5940 1.6151 IR Inten -- 0.8927 7.5424 1.9823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.04 -0.04 0.03 -0.02 -0.01 -0.04 -0.02 0.03 2 6 0.07 0.12 0.00 -0.04 0.06 0.04 0.02 0.01 -0.03 3 6 -0.00 -0.05 -0.02 0.03 0.03 -0.08 0.01 0.03 -0.01 4 6 -0.07 0.04 0.00 -0.04 0.04 0.04 0.05 -0.08 0.03 5 6 0.14 0.03 0.05 -0.01 0.00 -0.00 0.06 0.02 -0.14 6 6 -0.05 0.02 -0.06 0.04 -0.02 0.08 -0.01 0.02 0.04 7 6 -0.02 -0.03 0.02 0.01 -0.11 -0.06 -0.01 -0.05 -0.02 8 1 0.02 0.14 0.12 -0.03 0.36 0.11 0.02 0.25 0.13 9 1 0.00 -0.02 -0.07 -0.05 0.44 0.19 -0.03 0.15 0.08 10 1 0.21 -0.23 0.43 -0.13 0.16 -0.25 0.06 0.03 0.14 11 1 0.01 -0.05 -0.04 -0.10 0.16 -0.25 -0.05 0.08 -0.09 12 1 -0.21 -0.30 -0.03 0.07 0.00 -0.12 -0.38 0.03 0.57 13 1 0.39 -0.34 -0.09 0.21 -0.24 -0.02 -0.35 0.27 0.12 14 1 -0.04 -0.02 0.05 0.10 -0.08 -0.06 -0.17 0.14 0.04 15 1 0.05 0.13 -0.17 0.14 -0.27 0.15 -0.16 -0.04 0.05 16 8 0.00 0.00 0.01 -0.00 -0.01 0.02 0.00 -0.00 0.02 17 1 -0.08 0.01 -0.07 -0.24 0.03 -0.19 -0.09 0.01 -0.07 18 6 -0.02 -0.02 -0.01 0.01 -0.02 -0.01 -0.01 -0.00 0.01 19 1 0.06 -0.13 0.04 -0.05 -0.03 0.02 0.03 0.02 -0.01 20 1 0.06 -0.12 0.05 -0.00 0.02 -0.00 0.00 -0.06 0.01 21 1 -0.02 -0.03 0.00 -0.02 -0.03 0.05 0.01 0.01 -0.04 22 6 0.03 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 23 1 0.01 0.01 -0.10 0.00 -0.00 0.01 0.02 -0.00 -0.03 24 1 0.04 -0.05 -0.10 -0.01 -0.01 0.01 0.01 -0.01 -0.03 25 1 -0.08 -0.01 0.04 -0.01 -0.02 0.01 0.03 -0.00 -0.01 26 6 0.04 0.01 0.01 -0.01 0.01 -0.00 0.02 0.02 -0.00 27 1 -0.02 -0.01 0.10 -0.02 -0.01 -0.02 -0.03 -0.05 -0.01 28 1 -0.07 0.04 0.07 0.04 -0.00 0.03 -0.01 0.02 0.02 29 1 -0.05 -0.02 -0.08 0.03 -0.02 0.05 -0.03 -0.05 -0.06 49 50 51 A A A Frequencies -- 1353.7239 1381.6489 1430.9938 Red. masses -- 1.6099 1.5347 1.2670 Frc consts -- 1.7382 1.7261 1.5286 IR Inten -- 0.8890 12.7011 5.2821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.03 0.03 -0.03 0.02 -0.01 -0.00 0.03 2 6 0.05 -0.02 0.05 -0.01 0.11 -0.03 0.02 0.02 -0.02 3 6 -0.00 -0.01 0.01 0.00 -0.11 0.09 -0.04 -0.01 0.02 4 6 0.04 -0.06 -0.02 0.01 -0.00 -0.04 0.01 -0.00 0.00 5 6 0.01 0.11 0.05 -0.04 -0.02 0.01 0.00 -0.00 -0.01 6 6 0.05 -0.09 0.07 0.01 0.00 0.02 -0.00 0.00 0.01 7 6 -0.01 0.04 -0.01 0.01 -0.07 -0.02 -0.00 -0.01 0.00 8 1 0.00 -0.10 -0.07 -0.02 0.28 0.11 -0.03 0.07 0.01 9 1 0.01 -0.17 -0.10 -0.02 0.20 0.08 0.01 0.03 -0.05 10 1 -0.16 0.22 -0.39 -0.06 0.05 -0.10 -0.01 -0.01 0.00 11 1 -0.17 0.19 -0.38 0.01 0.01 0.01 0.01 -0.01 -0.03 12 1 -0.22 -0.28 -0.36 0.15 0.09 -0.08 -0.01 0.00 0.02 13 1 -0.07 0.20 0.01 -0.09 0.15 -0.02 -0.03 0.03 0.01 14 1 -0.20 0.19 0.03 0.05 -0.07 0.00 -0.03 0.05 -0.02 15 1 -0.05 0.14 -0.11 -0.29 0.59 -0.46 0.22 -0.00 0.01 16 8 -0.00 0.00 0.01 0.00 0.02 -0.01 0.00 -0.00 -0.02 17 1 -0.03 -0.01 -0.02 0.16 -0.02 0.13 0.12 -0.02 0.09 18 6 -0.02 0.00 -0.02 0.01 -0.02 0.01 -0.00 -0.02 0.01 19 1 0.05 -0.05 0.00 -0.01 -0.03 0.02 0.02 0.05 -0.04 20 1 0.05 0.02 0.06 -0.00 -0.03 -0.01 -0.04 0.07 -0.00 21 1 -0.00 0.08 0.01 -0.01 -0.08 0.01 0.05 0.06 -0.05 22 6 0.03 0.01 0.01 -0.02 0.01 -0.00 0.08 0.01 -0.06 23 1 -0.02 0.02 -0.06 0.08 -0.02 0.01 -0.30 0.13 0.20 24 1 -0.02 -0.06 -0.03 -0.01 0.01 -0.00 -0.24 -0.14 0.30 25 1 -0.08 -0.02 0.04 0.05 -0.04 0.00 -0.35 -0.07 0.05 26 6 0.02 0.01 0.01 -0.01 0.01 -0.00 -0.03 -0.03 -0.08 27 1 -0.03 -0.04 0.03 0.01 -0.00 -0.06 -0.01 0.24 0.31 28 1 -0.06 0.03 0.02 0.05 -0.01 0.02 0.10 -0.02 0.37 29 1 -0.03 -0.02 -0.05 0.01 -0.02 0.02 0.24 0.12 0.23 52 53 54 A A A Frequencies -- 1434.8124 1444.5864 1455.5566 Red. masses -- 1.2839 1.3157 1.2227 Frc consts -- 1.5573 1.6177 1.5263 IR Inten -- 3.0285 2.6977 4.6434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 2 6 0.01 0.04 -0.01 0.03 0.04 -0.00 -0.00 -0.02 0.01 3 6 -0.01 -0.01 0.01 -0.12 -0.00 0.04 0.05 0.00 -0.02 4 6 0.00 0.00 -0.00 0.03 -0.01 -0.01 -0.02 -0.01 0.01 5 6 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 7 6 -0.00 -0.01 0.00 -0.01 -0.02 -0.00 -0.00 0.02 -0.00 8 1 0.00 0.02 0.02 -0.03 0.10 0.03 0.07 -0.06 0.01 9 1 0.00 -0.01 -0.00 0.00 0.04 -0.03 -0.02 -0.08 0.05 10 1 0.01 -0.00 0.01 0.01 0.04 -0.01 0.02 0.01 0.01 11 1 0.00 -0.00 0.01 -0.04 0.04 -0.00 -0.02 0.01 -0.01 12 1 -0.00 -0.01 -0.00 -0.02 -0.01 -0.00 -0.04 -0.03 -0.01 13 1 -0.01 -0.02 0.00 -0.08 0.00 0.02 0.09 0.04 -0.01 14 1 -0.01 0.01 0.02 -0.11 0.11 0.06 0.03 -0.02 -0.09 15 1 0.13 -0.01 0.00 0.68 -0.07 0.07 -0.33 0.03 -0.04 16 8 -0.00 -0.00 -0.01 -0.00 -0.01 -0.04 0.00 0.00 0.02 17 1 0.04 -0.00 0.03 0.27 -0.04 0.21 -0.13 0.02 -0.10 18 6 -0.00 -0.14 0.03 -0.01 0.00 -0.00 -0.00 -0.04 0.01 19 1 -0.07 0.42 -0.30 0.05 -0.04 0.01 0.00 0.13 -0.10 20 1 -0.19 0.49 0.02 0.04 -0.04 0.03 -0.05 0.17 0.02 21 1 0.23 0.51 -0.04 -0.03 -0.05 0.00 0.07 0.15 -0.02 22 6 0.00 0.00 0.00 -0.07 -0.00 0.04 -0.06 -0.01 0.04 23 1 -0.02 0.01 -0.02 0.27 -0.12 -0.15 0.24 -0.11 -0.14 24 1 -0.02 -0.03 -0.00 0.19 0.14 -0.21 0.18 0.12 -0.22 25 1 0.00 0.00 0.00 0.27 0.05 -0.05 0.27 0.05 -0.05 26 6 0.02 0.02 0.03 -0.01 -0.00 -0.02 -0.03 -0.04 -0.08 27 1 -0.03 -0.14 -0.11 -0.03 0.05 0.11 0.05 0.29 0.26 28 1 -0.07 0.02 -0.17 0.05 -0.01 0.05 0.12 -0.04 0.41 29 1 -0.09 -0.07 -0.09 0.08 -0.03 0.08 0.21 0.18 0.21 55 56 57 A A A Frequencies -- 1511.0491 1515.5657 1523.3348 Red. masses -- 1.0684 1.0599 1.0503 Frc consts -- 1.4373 1.4344 1.4360 IR Inten -- 0.0379 1.3050 2.8334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 2 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.03 0.00 -0.01 3 6 0.02 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 4 6 0.02 0.03 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 5 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 -0.03 -0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.00 7 6 0.00 -0.00 0.01 0.01 -0.01 0.03 0.00 0.00 0.00 8 1 -0.11 0.01 -0.07 -0.25 0.04 -0.14 0.02 -0.02 0.01 9 1 0.04 0.05 -0.12 0.09 0.12 -0.27 -0.01 0.02 0.05 10 1 0.16 0.25 0.05 0.05 0.08 0.03 0.00 -0.00 0.00 11 1 -0.18 0.17 0.18 -0.05 0.05 0.07 -0.00 0.00 0.00 12 1 0.00 -0.00 -0.02 -0.00 0.01 0.02 0.01 0.01 -0.00 13 1 -0.24 -0.26 0.01 0.11 0.11 -0.00 -0.07 -0.08 0.00 14 1 -0.02 -0.09 0.35 0.01 0.03 -0.16 -0.00 -0.03 0.10 15 1 -0.09 0.01 -0.02 -0.06 0.01 -0.00 -0.00 -0.02 0.01 16 8 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 -0.03 0.00 -0.03 -0.02 -0.00 -0.01 0.01 -0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.04 -0.01 -0.02 19 1 0.03 -0.02 0.01 -0.01 0.13 -0.09 0.51 0.17 -0.25 20 1 -0.04 0.03 -0.03 0.16 -0.02 0.15 0.35 0.26 0.46 21 1 0.03 0.00 -0.06 -0.09 -0.01 0.20 -0.16 -0.30 0.07 22 6 0.01 -0.02 0.02 -0.01 -0.03 -0.02 0.00 0.01 -0.00 23 1 -0.05 -0.00 -0.31 0.28 -0.12 0.06 -0.02 0.01 0.06 24 1 -0.08 -0.01 0.18 0.13 0.36 0.29 -0.01 -0.02 -0.03 25 1 -0.02 0.33 -0.09 -0.28 0.18 -0.03 -0.01 -0.07 0.02 26 6 -0.02 0.02 -0.00 0.02 0.01 -0.01 -0.01 -0.01 0.01 27 1 0.00 0.14 0.16 -0.18 -0.21 0.10 0.13 0.10 -0.12 28 1 0.29 -0.09 -0.13 -0.24 0.08 -0.04 0.09 -0.03 0.06 29 1 0.03 -0.30 0.03 0.13 0.02 0.12 -0.11 0.07 -0.10 58 59 60 A A A Frequencies -- 1526.5335 1528.3997 1535.9627 Red. masses -- 1.0692 1.0570 1.0529 Frc consts -- 1.4680 1.4548 1.4636 IR Inten -- 9.3092 1.2823 1.5823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 -0.00 0.01 0.01 0.01 0.01 2 6 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.03 3 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.01 4 6 0.03 0.03 -0.04 0.00 0.01 -0.01 -0.01 -0.01 0.01 5 6 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 0.01 0.01 0.00 -0.03 -0.01 -0.00 0.01 0.00 7 6 -0.01 0.01 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.00 8 1 0.16 -0.03 0.09 -0.25 0.05 -0.14 0.08 0.00 0.06 9 1 -0.05 -0.08 0.15 0.08 0.11 -0.26 -0.03 -0.05 0.08 10 1 -0.05 -0.07 -0.03 0.17 0.25 0.07 -0.05 -0.08 -0.01 11 1 0.06 -0.04 -0.07 -0.18 0.16 0.18 0.05 -0.05 -0.04 12 1 -0.02 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.33 -0.35 0.01 -0.08 -0.07 0.00 0.10 0.11 -0.00 14 1 -0.04 -0.10 0.46 -0.00 -0.03 0.09 0.01 0.04 -0.14 15 1 -0.06 0.00 -0.01 0.02 -0.00 0.01 -0.01 -0.00 0.01 16 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.02 -0.00 0.01 18 6 0.01 -0.00 -0.02 0.02 -0.00 -0.02 0.01 -0.01 -0.04 19 1 -0.19 0.09 -0.02 -0.25 0.08 -0.00 -0.28 0.23 -0.11 20 1 0.07 -0.11 0.02 0.05 -0.14 -0.01 0.27 -0.21 0.18 21 1 -0.05 0.10 0.22 -0.05 0.12 0.23 -0.18 0.10 0.52 22 6 -0.01 0.01 -0.02 -0.00 0.02 0.00 0.01 0.00 0.02 23 1 0.15 -0.04 0.32 -0.10 0.05 0.05 -0.21 0.07 -0.22 24 1 0.13 0.15 -0.07 -0.04 -0.15 -0.16 -0.13 -0.22 -0.05 25 1 -0.11 -0.25 0.09 0.13 -0.17 0.04 0.16 0.10 -0.05 26 6 0.01 0.00 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.01 27 1 -0.12 -0.08 0.13 0.17 0.06 -0.25 -0.06 0.02 0.14 28 1 -0.10 0.03 -0.02 -0.10 0.03 0.25 0.12 -0.04 -0.12 29 1 0.12 -0.02 0.11 -0.13 0.38 -0.12 0.07 -0.22 0.06 61 62 63 A A A Frequencies -- 1539.5186 1549.5085 1554.9773 Red. masses -- 1.0686 1.0633 1.0797 Frc consts -- 1.4922 1.5041 1.5382 IR Inten -- 1.5675 7.2468 4.3351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.01 -0.01 2 6 0.01 -0.01 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 3 6 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.02 5 6 0.00 0.01 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.00 0.02 0.02 -0.00 -0.01 -0.01 0.00 -0.04 -0.03 7 6 0.01 -0.01 0.02 -0.01 0.01 -0.04 -0.01 0.01 -0.03 8 1 -0.17 0.03 -0.09 0.33 -0.04 0.19 0.21 -0.03 0.12 9 1 0.06 0.07 -0.18 -0.11 -0.14 0.33 -0.07 -0.10 0.21 10 1 -0.13 -0.19 -0.05 0.02 0.04 0.00 0.26 0.37 0.10 11 1 0.14 -0.12 -0.15 -0.03 0.03 0.03 -0.27 0.23 0.29 12 1 -0.03 -0.01 0.01 0.01 0.01 -0.01 0.00 -0.02 -0.01 13 1 0.02 0.04 0.00 -0.02 -0.01 0.00 0.17 0.16 -0.01 14 1 0.00 0.02 -0.04 -0.01 0.01 0.02 0.02 0.04 -0.22 15 1 0.01 -0.01 0.02 0.08 -0.01 0.01 0.03 -0.00 0.00 16 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 -0.01 -0.00 -0.00 0.03 -0.00 0.03 0.01 -0.00 0.01 18 6 0.01 -0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 19 1 -0.16 0.04 0.00 -0.13 0.02 0.01 -0.02 0.01 -0.00 20 1 -0.02 -0.06 -0.04 0.02 -0.09 -0.02 0.01 -0.01 0.00 21 1 0.00 0.11 0.09 -0.02 0.05 0.11 -0.01 0.01 0.02 22 6 -0.00 -0.00 -0.02 0.01 -0.03 -0.01 -0.00 0.01 -0.02 23 1 0.19 -0.06 0.18 0.11 -0.06 -0.20 0.08 -0.01 0.31 24 1 0.13 0.20 0.06 -0.01 0.18 0.33 0.09 0.09 -0.06 25 1 -0.16 -0.07 0.04 -0.21 0.36 -0.08 -0.12 -0.27 0.09 26 6 -0.03 0.00 0.03 0.00 -0.02 0.01 -0.01 0.01 0.01 27 1 0.28 0.36 -0.09 0.18 0.07 -0.25 0.01 0.08 0.07 28 1 0.47 -0.15 -0.00 -0.04 0.01 0.21 0.19 -0.06 -0.13 29 1 -0.22 -0.18 -0.21 -0.15 0.29 -0.14 -0.02 -0.22 -0.02 64 65 66 A A A Frequencies -- 3008.2891 3039.9898 3043.7260 Red. masses -- 1.0849 1.0367 1.0404 Frc consts -- 5.7845 5.6446 5.6791 IR Inten -- 44.6158 23.6277 11.3476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.05 -0.06 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 1 -0.01 -0.01 0.01 -0.03 -0.02 0.04 -0.01 -0.01 0.01 9 1 0.00 -0.00 0.00 0.02 -0.00 0.00 0.01 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.02 0.00 -0.11 -0.00 -0.00 -0.02 0.01 -0.00 0.04 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 15 1 0.03 0.62 0.77 0.00 0.04 0.05 -0.00 -0.01 -0.02 16 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.01 -0.05 0.00 0.00 0.00 -0.00 19 1 -0.01 -0.03 -0.06 0.12 0.33 0.54 -0.00 -0.01 -0.02 20 1 -0.02 -0.00 0.02 0.39 0.11 -0.38 -0.04 -0.01 0.04 21 1 0.03 -0.01 0.01 -0.41 0.13 -0.17 0.03 -0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.01 0.00 23 1 -0.00 -0.00 -0.00 -0.02 -0.06 0.00 0.15 0.45 -0.01 24 1 -0.00 0.00 -0.00 -0.04 0.03 -0.02 0.37 -0.30 0.20 25 1 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.05 -0.07 -0.23 26 6 -0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.01 0.02 27 1 -0.01 0.01 -0.00 -0.09 0.06 -0.04 -0.35 0.25 -0.16 28 1 -0.01 -0.02 0.00 -0.04 -0.13 0.01 -0.12 -0.40 0.04 29 1 0.05 0.00 -0.04 0.05 0.00 -0.04 0.18 0.01 -0.15 67 68 69 A A A Frequencies -- 3050.4824 3058.1398 3061.5344 Red. masses -- 1.0408 1.0616 1.0620 Frc consts -- 5.7063 5.8498 5.8648 IR Inten -- 56.9568 26.0218 26.5434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.01 0.01 0.03 0.04 -0.04 -0.01 -0.01 0.00 5 6 0.00 -0.00 0.00 0.01 -0.02 0.01 0.01 -0.02 0.01 6 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.05 0.03 7 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 8 1 -0.03 -0.02 0.05 -0.03 -0.02 0.04 -0.14 -0.09 0.20 9 1 0.02 -0.00 0.00 0.01 0.00 0.00 0.10 0.00 0.02 10 1 -0.03 0.01 0.02 0.05 -0.02 -0.04 0.52 -0.20 -0.37 11 1 0.02 0.02 0.00 0.01 0.01 0.00 -0.47 -0.41 -0.03 12 1 -0.03 0.04 -0.02 -0.16 0.20 -0.11 -0.14 0.18 -0.09 13 1 -0.02 0.00 -0.10 0.12 -0.03 0.66 -0.01 0.00 -0.05 14 1 0.06 0.05 0.02 -0.46 -0.43 -0.18 0.09 0.08 0.03 15 1 0.00 0.02 0.03 0.00 0.05 0.06 -0.00 -0.01 -0.01 16 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 0.02 0.06 0.10 0.00 0.01 0.01 -0.00 -0.01 -0.02 20 1 0.08 0.02 -0.07 0.02 0.01 -0.02 -0.00 -0.00 0.00 21 1 -0.09 0.03 -0.04 -0.01 0.00 -0.01 0.01 -0.00 0.00 22 6 -0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 1 0.13 0.39 -0.01 0.01 0.02 -0.00 0.00 0.01 -0.00 24 1 0.33 -0.27 0.18 0.02 -0.02 0.01 0.01 -0.01 0.01 25 1 -0.04 -0.07 -0.21 -0.00 -0.00 -0.01 0.00 0.00 0.01 26 6 -0.03 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 27 1 0.37 -0.26 0.17 0.07 -0.05 0.03 -0.01 0.01 -0.00 28 1 0.13 0.42 -0.04 0.02 0.07 -0.01 -0.01 -0.02 0.00 29 1 -0.19 -0.01 0.17 0.00 -0.00 -0.00 0.01 0.00 -0.00 70 71 72 A A A Frequencies -- 3072.9047 3083.1376 3094.2766 Red. masses -- 1.0718 1.0837 1.1023 Frc consts -- 5.9627 6.0692 6.2185 IR Inten -- 38.1381 50.4526 0.4916 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.02 5 6 -0.01 0.02 -0.01 0.04 -0.05 0.03 -0.00 0.00 -0.00 6 6 -0.01 -0.02 -0.00 -0.01 -0.02 -0.01 -0.02 -0.00 0.01 7 6 0.02 0.02 -0.06 0.01 0.01 -0.01 0.00 -0.00 0.00 8 1 -0.49 -0.29 0.67 -0.10 -0.06 0.14 0.01 0.01 -0.01 9 1 0.26 0.00 0.05 0.02 0.00 0.00 -0.05 0.00 -0.01 10 1 -0.04 0.01 0.02 -0.11 0.04 0.08 0.16 -0.07 -0.11 11 1 0.18 0.16 0.01 0.25 0.23 0.02 0.13 0.12 0.01 12 1 0.16 -0.20 0.10 -0.50 0.62 -0.32 0.01 -0.01 0.00 13 1 0.00 0.00 0.00 -0.02 0.00 -0.11 -0.03 0.01 -0.16 14 1 -0.03 -0.03 -0.01 0.18 0.16 0.06 -0.10 -0.10 -0.03 15 1 0.00 -0.01 -0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.01 16 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.03 19 1 -0.02 -0.04 -0.06 -0.01 -0.01 -0.02 0.05 0.12 0.19 20 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.17 -0.05 0.15 21 1 0.02 -0.01 0.01 0.02 -0.01 0.01 0.05 -0.02 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.01 23 1 -0.01 -0.03 0.00 -0.02 -0.07 0.00 0.16 0.44 -0.01 24 1 -0.04 0.03 -0.02 -0.03 0.02 -0.01 -0.31 0.23 -0.17 25 1 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.00 -0.01 0.00 26 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.01 27 1 -0.01 0.01 -0.01 -0.02 0.01 -0.01 0.32 -0.21 0.14 28 1 0.00 0.00 -0.00 -0.02 -0.07 0.00 -0.13 -0.41 0.03 29 1 0.00 0.00 -0.00 0.02 0.00 -0.02 -0.01 0.01 -0.00 73 74 75 A A A Frequencies -- 3095.7481 3101.3410 3101.8161 Red. masses -- 1.1048 1.1030 1.1017 Frc consts -- 6.2384 6.2508 6.2451 IR Inten -- 25.5510 36.4887 62.2243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 0.03 0.02 0.04 -0.03 -0.02 -0.05 0.02 0.02 0.03 5 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 6 6 -0.06 -0.01 0.02 -0.04 -0.01 0.01 0.03 0.01 -0.01 7 6 0.01 -0.00 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 8 1 0.05 0.03 -0.07 0.04 0.02 -0.06 -0.00 -0.00 0.00 9 1 -0.15 0.00 -0.04 -0.14 0.00 -0.03 0.06 -0.00 0.02 10 1 0.41 -0.18 -0.30 0.26 -0.11 -0.19 -0.16 0.07 0.12 11 1 0.34 0.32 0.03 0.24 0.23 0.03 -0.15 -0.14 -0.02 12 1 0.01 -0.02 0.01 0.07 -0.08 0.04 -0.07 0.09 -0.04 13 1 -0.06 0.03 -0.40 0.07 -0.03 0.45 -0.05 0.02 -0.30 14 1 -0.27 -0.25 -0.09 0.33 0.31 0.11 -0.22 -0.20 -0.07 15 1 -0.00 -0.02 -0.03 0.00 0.03 0.04 -0.00 -0.03 -0.04 16 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.01 0.05 19 1 -0.01 -0.03 -0.05 -0.05 -0.15 -0.23 -0.08 -0.21 -0.32 20 1 0.05 0.02 -0.05 0.17 0.05 -0.15 0.24 0.07 -0.22 21 1 -0.01 0.00 -0.00 -0.15 0.05 -0.05 -0.17 0.06 -0.06 22 6 -0.01 0.02 -0.01 0.00 -0.03 0.01 0.01 -0.05 0.01 23 1 -0.05 -0.14 -0.00 0.09 0.26 -0.00 0.14 0.38 -0.00 24 1 0.14 -0.11 0.07 -0.15 0.11 -0.08 -0.28 0.21 -0.15 25 1 0.01 0.03 0.06 0.00 -0.00 0.02 -0.00 -0.02 -0.03 26 6 0.01 -0.02 0.00 -0.00 -0.01 0.01 0.01 -0.02 0.01 27 1 -0.14 0.10 -0.06 -0.07 0.04 -0.03 -0.18 0.12 -0.08 28 1 0.05 0.15 -0.01 0.04 0.12 -0.01 0.06 0.18 -0.01 29 1 -0.05 -0.01 0.04 0.03 0.00 -0.03 -0.03 -0.01 0.03 76 77 78 A A A Frequencies -- 3102.5960 3113.8305 3138.5990 Red. masses -- 1.1009 1.1013 1.0964 Frc consts -- 6.2438 6.2914 6.3635 IR Inten -- 45.0102 17.4587 16.8283 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 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 -0.01 -0.00 0.00 7 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.00 -0.00 8 1 -0.01 -0.01 0.02 0.00 0.00 -0.00 0.09 0.06 -0.14 9 1 0.02 -0.00 0.01 -0.05 0.00 -0.01 0.58 -0.01 0.16 10 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.04 -0.02 -0.03 11 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.06 0.06 0.01 12 1 -0.02 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 13 1 0.01 -0.00 0.04 0.00 -0.00 0.02 0.01 -0.00 0.08 14 1 0.03 0.03 0.01 0.01 0.01 0.00 0.03 0.03 0.01 15 1 -0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.03 0.03 16 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 17 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 0.01 -0.01 -0.06 -0.09 0.00 -0.01 -0.00 0.00 0.00 19 1 0.09 0.25 0.39 0.02 0.10 0.15 -0.00 -0.00 -0.01 20 1 -0.32 -0.10 0.30 0.33 0.11 -0.34 0.01 0.00 -0.01 21 1 0.08 -0.03 0.01 0.74 -0.25 0.30 0.01 -0.01 0.01 22 6 0.01 -0.03 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 23 1 0.07 0.20 -0.00 0.03 0.08 -0.00 0.01 0.04 -0.00 24 1 -0.16 0.12 -0.08 -0.05 0.04 -0.02 0.03 -0.02 0.01 25 1 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.03 0.05 0.16 26 6 0.02 -0.06 0.01 0.00 -0.01 0.00 0.06 0.01 -0.04 27 1 -0.35 0.24 -0.16 -0.03 0.02 -0.01 -0.11 0.09 -0.06 28 1 0.16 0.48 -0.04 0.01 0.04 -0.00 -0.05 -0.19 0.01 29 1 -0.02 -0.01 0.02 -0.01 -0.00 0.01 -0.52 -0.03 0.47 79 80 81 A A A Frequencies -- 3139.3959 3146.5042 3749.5176 Red. masses -- 1.0962 1.0961 1.0665 Frc consts -- 6.3657 6.3936 8.8339 IR Inten -- 44.4397 25.0670 14.2445 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.06 -0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 8 1 0.11 0.07 -0.17 -0.07 -0.04 0.10 0.00 -0.00 0.00 9 1 0.66 -0.01 0.18 -0.20 0.00 -0.05 0.00 0.00 0.00 10 1 0.06 -0.03 -0.04 -0.08 0.03 0.06 -0.00 -0.00 0.00 11 1 0.08 0.07 0.01 -0.04 -0.04 -0.00 -0.00 -0.00 -0.00 12 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.01 0.00 -0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 1 -0.00 -0.02 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 16 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 0.01 -0.04 17 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.68 -0.19 0.71 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 1 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.02 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 1 0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 6 -0.01 -0.01 -0.01 -0.03 -0.03 -0.08 0.00 -0.00 0.00 23 1 0.02 0.05 -0.01 0.07 0.21 -0.02 -0.00 -0.00 0.00 24 1 0.03 -0.02 0.01 0.14 -0.13 0.07 0.00 0.00 -0.00 25 1 0.03 0.05 0.16 0.16 0.27 0.85 -0.00 0.00 0.00 26 6 -0.05 -0.01 0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 0.10 -0.08 0.06 0.01 -0.01 0.01 -0.00 0.00 0.00 28 1 0.04 0.16 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 29 1 0.46 0.03 -0.41 0.01 0.00 -0.01 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 154.13577 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1224.683344 1629.749598 1736.783789 X 0.999583 0.028303 -0.005657 Y -0.028240 0.999542 0.010918 Z 0.005963 -0.010754 0.999924 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07072 0.05315 0.04987 Rotational constants (GHZ): 1.47364 1.10737 1.03913 Zero-point vibrational energy 698521.5 (Joules/Mol) 166.95065 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 161.66 267.72 316.75 319.58 327.45 (Kelvin) 335.12 363.80 388.25 451.09 482.60 516.30 563.41 619.85 660.34 715.93 753.95 835.87 857.61 932.26 1080.03 1118.87 1210.26 1221.57 1288.64 1340.66 1368.98 1379.34 1384.42 1391.77 1428.07 1463.82 1495.77 1523.51 1570.47 1604.28 1634.98 1676.58 1692.13 1730.81 1759.40 1775.53 1802.80 1826.96 1846.07 1858.76 1897.83 1918.32 1938.77 1947.71 1987.88 2058.88 2064.38 2078.44 2094.22 2174.06 2180.56 2191.74 2196.34 2199.03 2209.91 2215.02 2229.40 2237.27 4328.26 4373.87 4379.24 4388.96 4399.98 4404.87 4421.22 4435.95 4451.97 4454.09 4462.14 4462.82 4463.94 4480.11 4515.74 4516.89 4527.12 5394.72 Zero-point correction= 0.266053 (Hartree/Particle) Thermal correction to Energy= 0.277131 Thermal correction to Enthalpy= 0.278075 Thermal correction to Gibbs Free Energy= 0.231211 Sum of electronic and zero-point Energies= -466.848836 Sum of electronic and thermal Energies= -466.837758 Sum of electronic and thermal Enthalpies= -466.836813 Sum of electronic and thermal Free Energies= -466.883678 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 173.902 45.713 98.634 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.008 Rotational 0.889 2.981 29.629 Vibrational 172.125 39.752 27.998 Vibration 1 0.607 1.939 3.228 Vibration 2 0.632 1.859 2.267 Vibration 3 0.647 1.810 1.958 Vibration 4 0.648 1.807 1.942 Vibration 5 0.651 1.799 1.898 Vibration 6 0.654 1.791 1.856 Vibration 7 0.664 1.758 1.711 Vibration 8 0.674 1.729 1.597 Vibration 9 0.701 1.648 1.344 Vibration 10 0.717 1.605 1.234 Vibration 11 0.734 1.557 1.127 Vibration 12 0.759 1.488 0.994 Vibration 13 0.792 1.403 0.856 Vibration 14 0.817 1.341 0.769 Vibration 15 0.853 1.255 0.664 Vibration 16 0.879 1.197 0.601 Vibration 17 0.938 1.072 0.484 Vibration 18 0.954 1.040 0.456 Q Log10(Q) Ln(Q) Total Bot 0.447268-106 -106.349432 -244.878617 Total V=0 0.106231D+17 16.026250 36.901804 Vib (Bot) 0.892212-120 -120.049532 -276.424263 Vib (Bot) 1 0.182193D+01 0.260532 0.599897 Vib (Bot) 2 0.107709D+01 0.032253 0.074264 Vib (Bot) 3 0.898427D+00 -0.046517 -0.107110 Vib (Bot) 4 0.889720D+00 -0.050746 -0.116848 Vib (Bot) 5 0.866323D+00 -0.062320 -0.143497 Vib (Bot) 6 0.844525D+00 -0.073388 -0.168981 Vib (Bot) 7 0.770831D+00 -0.113041 -0.260286 Vib (Bot) 8 0.716237D+00 -0.144943 -0.333744 Vib (Bot) 9 0.601890D+00 -0.220483 -0.507680 Vib (Bot) 10 0.555169D+00 -0.255575 -0.588482 Vib (Bot) 11 0.511174D+00 -0.291431 -0.671046 Vib (Bot) 12 0.457947D+00 -0.339184 -0.781001 Vib (Bot) 13 0.404183D+00 -0.393422 -0.905888 Vib (Bot) 14 0.370915D+00 -0.430726 -0.991783 Vib (Bot) 15 0.330999D+00 -0.480173 -1.105640 Vib (Bot) 16 0.306891D+00 -0.513016 -1.181262 Vib (Bot) 17 0.262044D+00 -0.581626 -1.339242 Vib (Bot) 18 0.251519D+00 -0.599429 -1.380237 Vib (V=0) 0.211909D+03 2.326150 5.356159 Vib (V=0) 1 0.238929D+01 0.378270 0.870998 Vib (V=0) 2 0.168749D+01 0.227240 0.523241 Vib (V=0) 3 0.152819D+01 0.184177 0.424083 Vib (V=0) 4 0.152059D+01 0.182012 0.419098 Vib (V=0) 5 0.150026D+01 0.176166 0.405637 Vib (V=0) 6 0.148144D+01 0.170684 0.393014 Vib (V=0) 7 0.141879D+01 0.151919 0.349807 Vib (V=0) 8 0.137350D+01 0.137828 0.317360 Vib (V=0) 9 0.128248D+01 0.108050 0.248794 Vib (V=0) 10 0.124714D+01 0.095914 0.220850 Vib (V=0) 11 0.121505D+01 0.084595 0.194786 Vib (V=0) 12 0.117802D+01 0.071154 0.163838 Vib (V=0) 13 0.114293D+01 0.058021 0.133598 Vib (V=0) 14 0.112256D+01 0.050209 0.115610 Vib (V=0) 15 0.109963D+01 0.041248 0.094977 Vib (V=0) 16 0.108667D+01 0.036098 0.083118 Vib (V=0) 17 0.106451D+01 0.027148 0.062511 Vib (V=0) 18 0.105970D+01 0.025182 0.057984 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.752158D+08 7.876309 18.135872 Rotational 0.666486D+06 5.823791 13.409774 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000489 -0.000010695 -0.000006458 2 6 -0.000001391 -0.000001425 -0.000007261 3 6 -0.000009804 -0.000000570 -0.000009529 4 6 0.000001079 0.000006813 0.000009066 5 6 -0.000005710 0.000006643 0.000002893 6 6 0.000001622 0.000002704 -0.000001986 7 6 0.000006770 -0.000001511 -0.000003480 8 1 0.000000997 0.000001612 0.000001402 9 1 -0.000004343 -0.000001072 0.000000728 10 1 -0.000000861 -0.000002623 0.000002711 11 1 -0.000003295 -0.000000659 0.000001076 12 1 -0.000000380 -0.000001611 0.000003602 13 1 0.000002272 -0.000002498 0.000000675 14 1 0.000003272 0.000002877 -0.000000795 15 1 -0.000000953 -0.000002398 0.000000030 16 8 0.000012705 0.000000915 0.000011400 17 1 -0.000002750 -0.000001400 0.000005161 18 6 0.000003697 -0.000001061 -0.000001012 19 1 -0.000002940 0.000000109 -0.000002230 20 1 0.000000493 0.000001640 0.000001708 21 1 0.000000731 0.000000095 -0.000002584 22 6 0.000006565 0.000007377 -0.000001024 23 1 -0.000000572 -0.000001617 -0.000000085 24 1 -0.000001803 -0.000002472 0.000001505 25 1 -0.000001373 0.000000000 -0.000002274 26 6 -0.000008247 -0.000003255 -0.000000162 27 1 0.000001652 -0.000000431 0.000001485 28 1 0.000003305 0.000002339 -0.000003071 29 1 -0.000001227 0.000002173 -0.000001491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012705 RMS 0.000004020 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017129 RMS 0.000002338 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 --- 0.00111 0.00233 0.00254 0.00269 0.00377 Eigenvalues --- 0.00787 0.01937 0.02186 0.02250 0.02833 Eigenvalues --- 0.03032 0.03573 0.03996 0.04123 0.04197 Eigenvalues --- 0.04286 0.04494 0.04598 0.04619 0.04668 Eigenvalues --- 0.04707 0.04834 0.05033 0.05259 0.05367 Eigenvalues --- 0.05648 0.05760 0.05961 0.06067 0.06188 Eigenvalues --- 0.06262 0.06730 0.07707 0.07767 0.08437 Eigenvalues --- 0.08994 0.09902 0.10334 0.11587 0.12195 Eigenvalues --- 0.12422 0.12573 0.12877 0.14726 0.14816 Eigenvalues --- 0.15143 0.15281 0.15472 0.16342 0.16901 Eigenvalues --- 0.19536 0.19607 0.21058 0.21921 0.23002 Eigenvalues --- 0.24339 0.24853 0.25178 0.26835 0.27857 Eigenvalues --- 0.29562 0.30744 0.31508 0.33148 0.33264 Eigenvalues --- 0.33345 0.33412 0.33464 0.33542 0.33643 Eigenvalues --- 0.33689 0.33775 0.33970 0.34091 0.34137 Eigenvalues --- 0.34579 0.34962 0.35107 0.35371 0.36642 Eigenvalues --- 0.50594 Angle between quadratic step and forces= 77.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013333 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97797 0.00000 0.00000 0.00001 0.00001 2.97799 R2 2.95272 -0.00000 0.00000 -0.00002 -0.00002 2.95270 R3 2.91000 -0.00000 0.00000 -0.00001 -0.00001 2.90999 R4 2.91349 0.00000 0.00000 -0.00000 -0.00000 2.91349 R5 2.93452 0.00000 0.00000 -0.00000 -0.00000 2.93452 R6 2.93990 -0.00000 0.00000 -0.00001 -0.00001 2.93989 R7 2.87879 -0.00000 0.00000 -0.00001 -0.00001 2.87878 R8 2.95219 -0.00001 0.00000 -0.00004 -0.00004 2.95216 R9 2.07766 -0.00000 0.00000 -0.00001 -0.00001 2.07765 R10 2.69766 0.00002 0.00000 0.00005 0.00005 2.69770 R11 2.92354 0.00001 0.00000 0.00003 0.00003 2.92357 R12 2.07024 0.00000 0.00000 0.00000 0.00000 2.07024 R13 2.07090 -0.00000 0.00000 -0.00000 -0.00000 2.07090 R14 2.92214 0.00000 0.00000 -0.00000 -0.00000 2.92214 R15 2.07061 -0.00000 0.00000 -0.00001 -0.00001 2.07060 R16 2.94691 -0.00000 0.00000 -0.00002 -0.00002 2.94690 R17 2.06937 0.00000 0.00000 0.00000 0.00000 2.06937 R18 2.07002 -0.00000 0.00000 -0.00000 -0.00000 2.07001 R19 2.06978 -0.00000 0.00000 -0.00000 -0.00000 2.06978 R20 2.06297 -0.00000 0.00000 -0.00000 -0.00000 2.06297 R21 1.83123 -0.00000 0.00000 -0.00000 -0.00000 1.83123 R22 2.07368 -0.00000 0.00000 -0.00000 -0.00000 2.07367 R23 2.07209 -0.00000 0.00000 -0.00000 -0.00000 2.07208 R24 2.07080 -0.00000 0.00000 -0.00000 -0.00000 2.07079 R25 2.07262 -0.00000 0.00000 -0.00000 -0.00000 2.07262 R26 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07360 R27 2.06391 -0.00000 0.00000 0.00000 0.00000 2.06391 R28 2.07332 -0.00000 0.00000 -0.00000 -0.00000 2.07331 R29 2.07265 0.00000 0.00000 -0.00000 -0.00000 2.07265 R30 2.06489 -0.00000 0.00000 0.00000 0.00000 2.06489 A1 1.62627 -0.00000 0.00000 -0.00002 -0.00002 1.62625 A2 1.99087 0.00000 0.00000 -0.00001 -0.00001 1.99086 A3 2.00939 0.00000 0.00000 0.00001 0.00001 2.00939 A4 1.98994 0.00000 0.00000 0.00005 0.00005 1.98999 A5 1.98906 0.00000 0.00000 0.00001 0.00001 1.98907 A6 1.85782 -0.00001 0.00000 -0.00004 -0.00004 1.85778 A7 1.76600 0.00000 0.00000 0.00002 0.00002 1.76602 A8 1.77987 -0.00000 0.00000 -0.00001 -0.00001 1.77986 A9 2.06249 -0.00000 0.00000 0.00002 0.00002 2.06251 A10 1.85667 0.00000 0.00000 0.00000 0.00000 1.85667 A11 1.97935 -0.00000 0.00000 -0.00005 -0.00005 1.97930 A12 1.99143 0.00000 0.00000 0.00002 0.00002 1.99145 A13 1.80784 -0.00000 0.00000 0.00000 0.00000 1.80785 A14 1.90843 -0.00000 0.00000 -0.00000 -0.00000 1.90843 A15 1.91855 0.00000 0.00000 0.00002 0.00002 1.91857 A16 1.93229 -0.00000 0.00000 -0.00000 -0.00000 1.93229 A17 2.00044 -0.00000 0.00000 0.00000 0.00000 2.00045 A18 1.89387 -0.00000 0.00000 -0.00002 -0.00002 1.89384 A19 1.80074 -0.00000 0.00000 -0.00000 -0.00000 1.80073 A20 1.95165 0.00000 0.00000 0.00002 0.00002 1.95166 A21 1.92625 -0.00000 0.00000 0.00002 0.00002 1.92627 A22 1.95836 -0.00000 0.00000 -0.00001 -0.00001 1.95834 A23 1.95180 0.00000 0.00000 0.00002 0.00002 1.95182 A24 1.87595 -0.00000 0.00000 -0.00004 -0.00004 1.87591 A25 1.78922 0.00000 0.00000 0.00000 0.00000 1.78922 A26 1.79300 0.00000 0.00000 0.00001 0.00001 1.79301 A27 2.01252 -0.00000 0.00000 0.00001 0.00001 2.01254 A28 1.86626 0.00000 0.00000 0.00002 0.00002 1.86627 A29 1.98936 0.00000 0.00000 -0.00001 -0.00001 1.98935 A30 1.99097 -0.00000 0.00000 -0.00002 -0.00002 1.99094 A31 1.79432 -0.00000 0.00000 -0.00000 -0.00000 1.79432 A32 1.94688 0.00000 0.00000 0.00002 0.00002 1.94690 A33 1.94489 0.00000 0.00000 0.00002 0.00002 1.94492 A34 1.95169 0.00000 0.00000 -0.00001 -0.00001 1.95168 A35 1.96230 -0.00000 0.00000 -0.00001 -0.00001 1.96229 A36 1.86564 -0.00000 0.00000 -0.00002 -0.00002 1.86562 A37 1.81578 0.00000 0.00000 -0.00000 -0.00000 1.81578 A38 1.92781 -0.00000 0.00000 -0.00003 -0.00003 1.92778 A39 1.93102 0.00000 0.00000 0.00004 0.00004 1.93106 A40 1.95124 0.00000 0.00000 0.00000 0.00000 1.95125 A41 1.96619 -0.00000 0.00000 0.00002 0.00002 1.96621 A42 1.87264 -0.00000 0.00000 -0.00003 -0.00003 1.87261 A43 1.87578 0.00001 0.00000 0.00004 0.00004 1.87581 A44 1.94913 0.00000 0.00000 0.00000 0.00000 1.94913 A45 1.94655 0.00000 0.00000 0.00004 0.00004 1.94659 A46 1.92435 -0.00000 0.00000 -0.00003 -0.00003 1.92432 A47 1.88301 -0.00000 0.00000 -0.00002 -0.00002 1.88299 A48 1.87654 0.00000 0.00000 0.00001 0.00001 1.87655 A49 1.88141 -0.00000 0.00000 -0.00001 -0.00001 1.88140 A50 1.93024 0.00000 0.00000 -0.00001 -0.00001 1.93023 A51 1.92168 0.00000 0.00000 0.00002 0.00002 1.92170 A52 1.98670 0.00000 0.00000 0.00002 0.00002 1.98672 A53 1.86993 -0.00000 0.00000 0.00001 0.00001 1.86994 A54 1.87482 -0.00000 0.00000 -0.00002 -0.00002 1.87480 A55 1.87584 -0.00000 0.00000 -0.00003 -0.00003 1.87581 A56 1.91962 -0.00000 0.00000 -0.00000 -0.00000 1.91961 A57 1.93142 0.00001 0.00000 0.00005 0.00005 1.93146 A58 1.99354 0.00000 0.00000 0.00002 0.00002 1.99356 A59 1.86905 -0.00000 0.00000 -0.00001 -0.00001 1.86904 A60 1.87074 -0.00000 0.00000 -0.00002 -0.00002 1.87072 A61 1.87428 -0.00000 0.00000 -0.00003 -0.00003 1.87425 D1 0.97304 0.00000 0.00000 -0.00002 -0.00002 0.97302 D2 -0.94022 -0.00000 0.00000 -0.00002 -0.00002 -0.94025 D3 -3.13857 -0.00000 0.00000 -0.00006 -0.00006 -3.13862 D4 3.03451 0.00000 0.00000 0.00003 0.00003 3.03454 D5 1.12125 0.00000 0.00000 0.00003 0.00003 1.12127 D6 -1.07710 0.00000 0.00000 -0.00001 -0.00001 -1.07710 D7 -1.09315 -0.00000 0.00000 -0.00002 -0.00002 -1.09317 D8 -3.00641 -0.00000 0.00000 -0.00002 -0.00002 -3.00643 D9 1.07843 -0.00000 0.00000 -0.00006 -0.00006 1.07837 D10 -0.96505 0.00000 0.00000 -0.00001 -0.00001 -0.96506 D11 0.96966 0.00000 0.00000 0.00001 0.00001 0.96967 D12 -3.13690 0.00000 0.00000 -0.00001 -0.00001 -3.13691 D13 -3.02730 -0.00000 0.00000 -0.00001 -0.00001 -3.02731 D14 -1.09259 0.00000 0.00000 0.00001 0.00001 -1.09257 D15 1.08404 -0.00000 0.00000 -0.00000 -0.00000 1.08403 D16 1.11797 0.00000 0.00000 -0.00001 -0.00001 1.11797 D17 3.05269 0.00000 0.00000 0.00001 0.00001 3.05270 D18 -1.05388 0.00000 0.00000 -0.00000 -0.00000 -1.05388 D19 1.24360 -0.00000 0.00000 -0.00018 -0.00018 1.24342 D20 -2.97635 0.00000 0.00000 -0.00016 -0.00016 -2.97650 D21 -0.86887 0.00000 0.00000 -0.00017 -0.00017 -0.86903 D22 3.08310 -0.00000 0.00000 -0.00017 -0.00017 3.08293 D23 -1.13684 -0.00000 0.00000 -0.00015 -0.00015 -1.13699 D24 0.97064 -0.00000 0.00000 -0.00016 -0.00016 0.97048 D25 -0.99184 -0.00000 0.00000 -0.00015 -0.00015 -0.99199 D26 1.07140 0.00000 0.00000 -0.00013 -0.00013 1.07126 D27 -3.10431 0.00000 0.00000 -0.00014 -0.00014 -3.10445 D28 3.05180 -0.00000 0.00000 -0.00027 -0.00027 3.05153 D29 -1.16978 -0.00000 0.00000 -0.00026 -0.00026 -1.17005 D30 0.94772 -0.00000 0.00000 -0.00026 -0.00026 0.94746 D31 1.20188 0.00000 0.00000 -0.00026 -0.00026 1.20162 D32 -3.01970 0.00000 0.00000 -0.00025 -0.00025 -3.01995 D33 -0.90220 0.00000 0.00000 -0.00025 -0.00025 -0.90245 D34 -1.00689 -0.00000 0.00000 -0.00031 -0.00031 -1.00719 D35 1.05471 -0.00000 0.00000 -0.00029 -0.00029 1.05442 D36 -3.11097 -0.00000 0.00000 -0.00029 -0.00029 -3.11126 D37 -0.64004 0.00000 0.00000 0.00004 0.00004 -0.64000 D38 1.42054 -0.00000 0.00000 0.00004 0.00004 1.42058 D39 -2.78531 -0.00000 0.00000 0.00002 0.00002 -2.78528 D40 1.21313 0.00000 0.00000 0.00004 0.00004 1.21317 D41 -3.00947 0.00000 0.00000 0.00004 0.00004 -3.00944 D42 -0.93213 0.00000 0.00000 0.00002 0.00002 -0.93211 D43 -2.86692 0.00000 0.00000 0.00003 0.00003 -2.86689 D44 -0.80634 -0.00000 0.00000 0.00003 0.00003 -0.80631 D45 1.27100 -0.00000 0.00000 0.00001 0.00001 1.27101 D46 0.58840 0.00000 0.00000 0.00003 0.00003 0.58843 D47 -1.50805 0.00000 0.00000 0.00004 0.00004 -1.50800 D48 2.70421 0.00000 0.00000 0.00007 0.00007 2.70428 D49 -1.25478 -0.00000 0.00000 0.00001 0.00001 -1.25478 D50 2.93195 -0.00000 0.00000 0.00002 0.00002 2.93197 D51 0.86102 -0.00000 0.00000 0.00005 0.00005 0.86107 D52 2.83258 0.00000 0.00000 0.00006 0.00006 2.83264 D53 0.73613 0.00000 0.00000 0.00008 0.00008 0.73621 D54 -1.33480 0.00000 0.00000 0.00010 0.00010 -1.33470 D55 -1.01812 0.00000 0.00000 0.00044 0.00044 -1.01769 D56 1.09034 0.00000 0.00000 0.00044 0.00044 1.09078 D57 -3.10326 0.00000 0.00000 0.00044 0.00044 -3.10282 D58 1.04380 0.00000 0.00000 0.00044 0.00044 1.04424 D59 -3.13092 0.00000 0.00000 0.00044 0.00044 -3.13048 D60 -1.04134 0.00000 0.00000 0.00044 0.00044 -1.04090 D61 -3.10965 0.00000 0.00000 0.00041 0.00041 -3.10924 D62 -1.00118 0.00000 0.00000 0.00042 0.00042 -1.00076 D63 1.08840 0.00000 0.00000 0.00041 0.00041 1.08881 D64 0.02749 -0.00000 0.00000 -0.00005 -0.00005 0.02744 D65 2.13560 -0.00000 0.00000 -0.00006 -0.00006 2.13554 D66 -2.06029 -0.00000 0.00000 -0.00008 -0.00008 -2.06037 D67 -2.01644 0.00000 0.00000 -0.00005 -0.00005 -2.01649 D68 0.09167 0.00000 0.00000 -0.00005 -0.00005 0.09162 D69 2.17896 -0.00000 0.00000 -0.00008 -0.00008 2.17889 D70 2.11766 0.00000 0.00000 -0.00002 -0.00002 2.11764 D71 -2.05742 0.00000 0.00000 -0.00003 -0.00003 -2.05744 D72 0.02988 0.00000 0.00000 -0.00005 -0.00005 0.02983 D73 -3.05775 0.00000 0.00000 0.00001 0.00001 -3.05774 D74 1.19810 -0.00000 0.00000 -0.00001 -0.00001 1.19809 D75 -0.97150 0.00000 0.00000 0.00001 0.00001 -0.97150 D76 0.60316 0.00000 0.00000 0.00005 0.00005 0.60320 D77 -1.27604 0.00000 0.00000 0.00004 0.00004 -1.27600 D78 2.79025 0.00000 0.00000 0.00006 0.00006 2.79031 D79 -1.50038 0.00000 0.00000 0.00004 0.00004 -1.50034 D80 2.90362 -0.00000 0.00000 0.00002 0.00002 2.90364 D81 0.68672 -0.00000 0.00000 0.00005 0.00005 0.68677 D82 2.67323 0.00000 0.00000 0.00008 0.00008 2.67332 D83 0.79404 0.00000 0.00000 0.00007 0.00007 0.79411 D84 -1.42285 0.00000 0.00000 0.00009 0.00009 -1.42276 D85 -0.64099 -0.00000 0.00000 0.00000 0.00000 -0.64099 D86 1.45300 -0.00000 0.00000 -0.00000 -0.00000 1.45299 D87 -2.74654 -0.00000 0.00000 -0.00000 -0.00000 -2.74654 D88 1.23554 -0.00000 0.00000 0.00001 0.00001 1.23554 D89 -2.95367 -0.00000 0.00000 0.00001 0.00001 -2.95366 D90 -0.87001 0.00000 0.00000 0.00001 0.00001 -0.87001 D91 -2.83170 -0.00000 0.00000 -0.00001 -0.00001 -2.83171 D92 -0.73772 -0.00000 0.00000 -0.00001 -0.00001 -0.73773 D93 1.34593 0.00000 0.00000 -0.00001 -0.00001 1.34592 D94 0.02623 0.00000 0.00000 -0.00002 -0.00002 0.02621 D95 2.10678 -0.00000 0.00000 -0.00006 -0.00006 2.10672 D96 -2.06592 -0.00000 0.00000 -0.00008 -0.00008 -2.06600 D97 -2.06442 -0.00000 0.00000 -0.00004 -0.00004 -2.06446 D98 0.01613 -0.00000 0.00000 -0.00008 -0.00008 0.01605 D99 2.12661 -0.00000 0.00000 -0.00010 -0.00010 2.12651 D100 2.11979 0.00000 0.00000 -0.00000 -0.00000 2.11979 D101 -2.08285 0.00000 0.00000 -0.00004 -0.00004 -2.08288 D102 0.02764 -0.00000 0.00000 -0.00006 -0.00006 0.02758 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000835 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-5.710900D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5759 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5625 -DE/DX = 0.0 ! ! R3 R(1,22) 1.5399 -DE/DX = 0.0 ! ! R4 R(1,26) 1.5418 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5529 -DE/DX = 0.0 ! ! R6 R(2,7) 1.5557 -DE/DX = 0.0 ! ! R7 R(2,18) 1.5234 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5622 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0994 -DE/DX = 0.0 ! ! R10 R(3,16) 1.4275 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5471 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0955 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0959 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5463 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0957 -DE/DX = 0.0 ! ! R16 R(6,7) 1.5594 -DE/DX = 0.0 ! ! R17 R(6,10) 1.0951 -DE/DX = 0.0 ! ! R18 R(6,11) 1.0954 -DE/DX = 0.0 ! ! R19 R(7,8) 1.0953 -DE/DX = 0.0 ! ! R20 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R21 R(16,17) 0.969 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0973 -DE/DX = 0.0 ! ! R23 R(18,20) 1.0965 -DE/DX = 0.0 ! ! R24 R(18,21) 1.0958 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0968 -DE/DX = 0.0 ! ! R26 R(22,24) 1.0973 -DE/DX = 0.0 ! ! R27 R(22,25) 1.0922 -DE/DX = 0.0 ! ! R28 R(26,27) 1.0972 -DE/DX = 0.0 ! ! R29 R(26,28) 1.0968 -DE/DX = 0.0 ! ! R30 R(26,29) 1.0927 -DE/DX = 0.0 ! ! A1 A(2,1,5) 93.1783 -DE/DX = 0.0 ! ! A2 A(2,1,22) 114.0684 -DE/DX = 0.0 ! ! A3 A(2,1,26) 115.1293 -DE/DX = 0.0 ! ! A4 A(5,1,22) 114.0151 -DE/DX = 0.0 ! ! A5 A(5,1,26) 113.9648 -DE/DX = 0.0 ! ! A6 A(22,1,26) 106.445 -DE/DX = 0.0 ! ! A7 A(1,2,3) 101.1843 -DE/DX = 0.0 ! ! A8 A(1,2,7) 101.9792 -DE/DX = 0.0 ! ! A9 A(1,2,18) 118.172 -DE/DX = 0.0 ! ! A10 A(3,2,7) 106.3795 -DE/DX = 0.0 ! ! A11 A(3,2,18) 113.4085 -DE/DX = 0.0 ! ! A12 A(7,2,18) 114.1006 -DE/DX = 0.0 ! ! A13 A(2,3,4) 103.5818 -DE/DX = 0.0 ! ! A14 A(2,3,15) 109.345 -DE/DX = 0.0 ! ! A15 A(2,3,16) 109.9248 -DE/DX = 0.0 ! ! A16 A(4,3,15) 110.712 -DE/DX = 0.0 ! ! A17 A(4,3,16) 114.6169 -DE/DX = 0.0 ! ! A18 A(15,3,16) 108.5105 -DE/DX = 0.0 ! ! A19 A(3,4,5) 103.1745 -DE/DX = 0.0 ! ! A20 A(3,4,13) 111.8212 -DE/DX = 0.0 ! ! A21 A(3,4,14) 110.3658 -DE/DX = 0.0 ! ! A22 A(5,4,13) 112.2055 -DE/DX = 0.0 ! ! A23 A(5,4,14) 111.8298 -DE/DX = 0.0 ! ! A24 A(13,4,14) 107.4838 -DE/DX = 0.0 ! ! A25 A(1,5,4) 102.5149 -DE/DX = 0.0 ! ! A26 A(1,5,6) 102.7314 -DE/DX = 0.0 ! ! A27 A(1,5,12) 115.3089 -DE/DX = 0.0 ! ! A28 A(4,5,6) 106.9287 -DE/DX = 0.0 ! ! A29 A(4,5,12) 113.982 -DE/DX = 0.0 ! ! A30 A(6,5,12) 114.0739 -DE/DX = 0.0 ! ! A31 A(5,6,7) 102.807 -DE/DX = 0.0 ! ! A32 A(5,6,10) 111.5479 -DE/DX = 0.0 ! ! A33 A(5,6,11) 111.4343 -DE/DX = 0.0 ! ! A34 A(7,6,10) 111.8235 -DE/DX = 0.0 ! ! A35 A(7,6,11) 112.4313 -DE/DX = 0.0 ! ! A36 A(10,6,11) 106.8936 -DE/DX = 0.0 ! ! A37 A(2,7,6) 104.0367 -DE/DX = 0.0 ! ! A38 A(2,7,8) 110.4554 -DE/DX = 0.0 ! ! A39 A(2,7,9) 110.6393 -DE/DX = 0.0 ! ! A40 A(6,7,8) 111.7981 -DE/DX = 0.0 ! ! A41 A(6,7,9) 112.6544 -DE/DX = 0.0 ! ! A42 A(8,7,9) 107.2945 -DE/DX = 0.0 ! ! A43 A(3,16,17) 107.4741 -DE/DX = 0.0 ! ! A44 A(2,18,19) 111.6768 -DE/DX = 0.0 ! ! A45 A(2,18,20) 111.5293 -DE/DX = 0.0 ! ! A46 A(2,18,21) 110.2572 -DE/DX = 0.0 ! ! A47 A(19,18,20) 107.8884 -DE/DX = 0.0 ! ! A48 A(19,18,21) 107.5179 -DE/DX = 0.0 ! ! A49 A(20,18,21) 107.7969 -DE/DX = 0.0 ! ! A50 A(1,22,23) 110.5946 -DE/DX = 0.0 ! ! A51 A(1,22,24) 110.104 -DE/DX = 0.0 ! ! A52 A(1,22,25) 113.8295 -DE/DX = 0.0 ! ! A53 A(23,22,24) 107.1392 -DE/DX = 0.0 ! ! A54 A(23,22,25) 107.4193 -DE/DX = 0.0 ! ! A55 A(24,22,25) 107.4778 -DE/DX = 0.0 ! ! A56 A(1,26,27) 109.9861 -DE/DX = 0.0 ! ! A57 A(1,26,28) 110.6622 -DE/DX = 0.0 ! ! A58 A(1,26,29) 114.2214 -DE/DX = 0.0 ! ! A59 A(27,26,28) 107.0888 -DE/DX = 0.0 ! ! A60 A(27,26,29) 107.1856 -DE/DX = 0.0 ! ! A61 A(28,26,29) 107.3884 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 55.7509 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -53.8708 -DE/DX = 0.0 ! ! D3 D(5,1,2,18) -179.8267 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 173.8644 -DE/DX = 0.0 ! ! D5 D(22,1,2,7) 64.2427 -DE/DX = 0.0 ! ! D6 D(22,1,2,18) -61.7132 -DE/DX = 0.0 ! ! D7 D(26,1,2,3) -62.6329 -DE/DX = 0.0 ! ! D8 D(26,1,2,7) -172.2546 -DE/DX = 0.0 ! ! D9 D(26,1,2,18) 61.7895 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -55.2935 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) 55.5573 -DE/DX = 0.0 ! ! D12 D(2,1,5,12) -179.7314 -DE/DX = 0.0 ! ! D13 D(22,1,5,4) -173.4515 -DE/DX = 0.0 ! ! D14 D(22,1,5,6) -62.6007 -DE/DX = 0.0 ! ! D15 D(22,1,5,12) 62.1106 -DE/DX = 0.0 ! ! D16 D(26,1,5,4) 64.0551 -DE/DX = 0.0 ! ! D17 D(26,1,5,6) 174.906 -DE/DX = 0.0 ! ! D18 D(26,1,5,12) -60.3827 -DE/DX = 0.0 ! ! D19 D(2,1,22,23) 71.253 -DE/DX = 0.0 ! ! D20 D(2,1,22,24) -170.5322 -DE/DX = 0.0 ! ! D21 D(2,1,22,25) -49.7824 -DE/DX = 0.0 ! ! D22 D(5,1,22,23) 176.6488 -DE/DX = 0.0 ! ! D23 D(5,1,22,24) -65.1364 -DE/DX = 0.0 ! ! D24 D(5,1,22,25) 55.6134 -DE/DX = 0.0 ! ! D25 D(26,1,22,23) -56.8283 -DE/DX = 0.0 ! ! D26 D(26,1,22,24) 61.3866 -DE/DX = 0.0 ! ! D27 D(26,1,22,25) -177.8636 -DE/DX = 0.0 ! ! D28 D(2,1,26,27) 174.8553 -DE/DX = 0.0 ! ! D29 D(2,1,26,28) -67.0237 -DE/DX = 0.0 ! ! D30 D(2,1,26,29) 54.3002 -DE/DX = 0.0 ! ! D31 D(5,1,26,27) 68.8628 -DE/DX = 0.0 ! ! D32 D(5,1,26,28) -173.0162 -DE/DX = 0.0 ! ! D33 D(5,1,26,29) -51.6923 -DE/DX = 0.0 ! ! D34 D(22,1,26,27) -57.6904 -DE/DX = 0.0 ! ! D35 D(22,1,26,28) 60.4307 -DE/DX = 0.0 ! ! D36 D(22,1,26,29) -178.2455 -DE/DX = 0.0 ! ! D37 D(1,2,3,4) -36.6716 -DE/DX = 0.0 ! ! D38 D(1,2,3,15) 81.3909 -DE/DX = 0.0 ! ! D39 D(1,2,3,16) -159.5862 -DE/DX = 0.0 ! ! D40 D(7,2,3,4) 69.5075 -DE/DX = 0.0 ! ! D41 D(7,2,3,15) -172.4301 -DE/DX = 0.0 ! ! D42 D(7,2,3,16) -53.4072 -DE/DX = 0.0 ! ! D43 D(18,2,3,4) -164.2623 -DE/DX = 0.0 ! ! D44 D(18,2,3,15) -46.1999 -DE/DX = 0.0 ! ! D45 D(18,2,3,16) 72.823 -DE/DX = 0.0 ! ! D46 D(1,2,7,6) 33.7131 -DE/DX = 0.0 ! ! D47 D(1,2,7,8) -86.4046 -DE/DX = 0.0 ! ! D48 D(1,2,7,9) 154.9398 -DE/DX = 0.0 ! ! D49 D(3,2,7,6) -71.8938 -DE/DX = 0.0 ! ! D50 D(3,2,7,8) 167.9885 -DE/DX = 0.0 ! ! D51 D(3,2,7,9) 49.3329 -DE/DX = 0.0 ! ! D52 D(18,2,7,6) 162.295 -DE/DX = 0.0 ! ! D53 D(18,2,7,8) 42.1772 -DE/DX = 0.0 ! ! D54 D(18,2,7,9) -76.4784 -DE/DX = 0.0 ! ! D55 D(1,2,18,19) -58.3342 -DE/DX = 0.0 ! ! D56 D(1,2,18,20) 62.472 -DE/DX = 0.0 ! ! D57 D(1,2,18,21) -177.8038 -DE/DX = 0.0 ! ! D58 D(3,2,18,19) 59.8052 -DE/DX = 0.0 ! ! D59 D(3,2,18,20) -179.3886 -DE/DX = 0.0 ! ! D60 D(3,2,18,21) -59.6643 -DE/DX = 0.0 ! ! D61 D(7,2,18,19) -178.1696 -DE/DX = 0.0 ! ! D62 D(7,2,18,20) -57.3634 -DE/DX = 0.0 ! ! D63 D(7,2,18,21) 62.3608 -DE/DX = 0.0 ! ! D64 D(2,3,4,5) 1.5752 -DE/DX = 0.0 ! ! D65 D(2,3,4,13) 122.3609 -DE/DX = 0.0 ! ! D66 D(2,3,4,14) -118.0459 -DE/DX = 0.0 ! ! D67 D(15,3,4,5) -115.5334 -DE/DX = 0.0 ! ! D68 D(15,3,4,13) 5.2523 -DE/DX = 0.0 ! ! D69 D(15,3,4,14) 124.8455 -DE/DX = 0.0 ! ! D70 D(16,3,4,5) 121.333 -DE/DX = 0.0 ! ! D71 D(16,3,4,13) -117.8813 -DE/DX = 0.0 ! ! D72 D(16,3,4,14) 1.7119 -DE/DX = 0.0 ! ! D73 D(2,3,16,17) -175.1964 -DE/DX = 0.0 ! ! D74 D(4,3,16,17) 68.6459 -DE/DX = 0.0 ! ! D75 D(15,3,16,17) -55.6631 -DE/DX = 0.0 ! ! D76 D(3,4,5,1) 34.5582 -DE/DX = 0.0 ! ! D77 D(3,4,5,6) -73.1115 -DE/DX = 0.0 ! ! D78 D(3,4,5,12) 159.8696 -DE/DX = 0.0 ! ! D79 D(13,4,5,1) -85.9653 -DE/DX = 0.0 ! ! D80 D(13,4,5,6) 166.365 -DE/DX = 0.0 ! ! D81 D(13,4,5,12) 39.3461 -DE/DX = 0.0 ! ! D82 D(14,4,5,1) 153.1651 -DE/DX = 0.0 ! ! D83 D(14,4,5,6) 45.4953 -DE/DX = 0.0 ! ! D84 D(14,4,5,12) -81.5235 -DE/DX = 0.0 ! ! D85 D(1,5,6,7) -36.7259 -DE/DX = 0.0 ! ! D86 D(1,5,6,10) 83.2506 -DE/DX = 0.0 ! ! D87 D(1,5,6,11) -157.365 -DE/DX = 0.0 ! ! D88 D(4,5,6,7) 70.7909 -DE/DX = 0.0 ! ! D89 D(4,5,6,10) -169.2326 -DE/DX = 0.0 ! ! D90 D(4,5,6,11) -49.8482 -DE/DX = 0.0 ! ! D91 D(12,5,6,7) -162.2446 -DE/DX = 0.0 ! ! D92 D(12,5,6,10) -42.2682 -DE/DX = 0.0 ! ! D93 D(12,5,6,11) 77.1163 -DE/DX = 0.0 ! ! D94 D(5,6,7,2) 1.503 -DE/DX = 0.0 ! ! D95 D(5,6,7,8) 120.7097 -DE/DX = 0.0 ! ! D96 D(5,6,7,9) -118.3686 -DE/DX = 0.0 ! ! D97 D(10,6,7,2) -118.2827 -DE/DX = 0.0 ! ! D98 D(10,6,7,8) 0.9241 -DE/DX = 0.0 ! ! D99 D(10,6,7,9) 121.8458 -DE/DX = 0.0 ! ! D100 D(11,6,7,2) 121.4549 -DE/DX = 0.0 ! ! D101 D(11,6,7,8) -119.3383 -DE/DX = 0.0 ! ! D102 D(11,6,7,9) 1.5834 -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 0.552344D+00 0.140392D+01 0.468297D+01 x 0.451326D+00 0.114715D+01 0.382650D+01 y 0.161632D+00 0.410827D+00 0.137037D+01 z -0.274344D+00 -0.697312D+00 -0.232598D+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 0.101019D+03 0.149694D+02 0.166557D+02 aniso 0.761269D+01 0.112808D+01 0.125516D+01 xx 0.101294D+03 0.150103D+02 0.167012D+02 yx -0.164597D+01 -0.243908D+00 -0.271384D+00 yy 0.992778D+02 0.147114D+02 0.163687D+02 zx 0.345641D+01 0.512188D+00 0.569886D+00 zy -0.142633D+01 -0.211361D+00 -0.235170D+00 zz 0.102484D+03 0.151866D+02 0.168974D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01401362 0.02619185 0.03239246 6 2.38061705 -0.90145972 -1.47543332 6 4.47823246 -0.61750258 0.55699821 6 3.70377883 1.82970876 2.01536254 6 1.21375917 2.62559628 0.70637522 6 1.93506313 3.69614863 -1.91518280 6 2.78159601 1.29095790 -3.39259373 1 1.63481337 0.98749205 -5.08870510 1 4.75318188 1.38024351 -3.99320734 1 0.32734083 4.63056315 -2.82313432 1 3.44475056 5.10472573 -1.76777779 1 0.03440633 3.89387496 1.84128201 1 3.44455543 1.47082020 4.03771428 1 5.17161665 3.27791844 1.82360324 1 4.44165987 -2.26756672 1.81898628 8 6.89810621 -0.50020787 -0.62951094 1 8.16010238 -0.47015831 0.69709433 6 2.30047464 -3.51542626 -2.67883699 1 1.95440694 -4.99702696 -1.26985649 1 0.81443566 -3.64520570 -4.11702804 1 4.10808187 -3.93797256 -3.59655779 6 -2.42495162 0.23858105 -1.58326803 1 -3.13293715 -1.64304379 -2.08724753 1 -3.92259724 1.18705714 -0.50749756 1 -2.16190698 1.29053941 -3.33937446 6 -0.71635591 -1.58820599 2.35377944 1 -2.28931342 -0.70869575 3.37892147 1 -1.34867606 -3.47350482 1.76923589 1 0.82429911 -1.84527463 3.70435492 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.552344D+00 0.140392D+01 0.468297D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.552344D+00 0.140392D+01 0.468297D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.101019D+03 0.149694D+02 0.166557D+02 aniso 0.761269D+01 0.112808D+01 0.125516D+01 xx 0.105830D+03 0.156823D+02 0.174490D+02 yx 0.123637D+01 0.183211D+00 0.203850D+00 yy 0.989895D+02 0.146687D+02 0.163212D+02 zx 0.461964D+00 0.684560D-01 0.761676D-01 zy 0.273810D+00 0.405744D-01 0.451451D-01 zz 0.982370D+02 0.145572D+02 0.161971D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C10H18O1\BESSELMAN\24-Dec-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C10H18O borneol\\0,1\C,0.0121130594,-0.0068663552,-0.0186292391\ C,-0.0163904509,0.0200047418,1.5567600464\C,1.501268982,0.0157313636,1 .8855900752\C,2.1117460294,-0.9138798016,0.7884506332\C,0.8831727951,- 1.3031403515,-0.0674178965\C,0.0515519883,-2.3041746241,0.7677351745\C 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CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 1 hours 3 minutes 49.2 seconds. Elapsed time: 0 days 0 hours 5 minutes 19.8 seconds. File lengths (MBytes): RWF= 140 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Dec 24 16:59:01 2020.